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 3hll_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXXXXXVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.366 176.300 0.111 0.000 0.893 5 R CA 0.000 56.169 56.100 0.114 0.000 0.921 5 R CB 0.000 30.381 30.300 0.136 0.000 0.687 6 P HA 0.236 nan 4.420 nan 0.000 0.274 6 P C -0.879 176.495 177.300 0.122 0.000 1.256 6 P CA -0.300 62.818 63.100 0.030 0.000 0.795 6 P CB 0.588 32.208 31.700 -0.134 0.000 1.038 7 T N 1.090 115.673 114.554 0.049 0.000 2.780 7 T HA 0.339 4.690 4.350 0.003 0.000 0.294 7 T C -0.057 174.709 174.700 0.109 0.000 0.949 7 T CA 0.115 62.293 62.100 0.129 0.000 1.074 7 T CB -0.134 68.779 68.868 0.074 0.000 0.910 7 T HN 0.137 nan 8.240 nan 0.000 0.501 8 F N 2.794 122.768 119.950 0.041 0.000 2.397 8 F HA 0.558 5.087 4.527 0.003 0.000 0.331 8 F C 0.085 175.968 175.800 0.139 0.000 1.090 8 F CA -1.115 56.907 58.000 0.037 0.000 1.065 8 F CB 1.006 39.999 39.000 -0.011 0.000 1.184 8 F HN 0.587 nan 8.300 nan 0.000 0.499 9 Y N 0.068 120.454 120.300 0.143 0.000 2.545 9 Y HA 0.772 5.324 4.550 0.003 0.000 0.348 9 Y C -1.039 174.953 175.900 0.152 0.000 1.002 9 Y CA -1.754 56.418 58.100 0.120 0.000 1.039 9 Y CB 1.246 39.742 38.460 0.062 0.000 1.271 9 Y HN 0.604 nan 8.280 nan 0.000 0.467 10 R N 2.551 123.146 120.500 0.157 0.000 2.637 10 R HA 0.579 4.921 4.340 0.003 0.000 0.291 10 R C -1.394 174.995 176.300 0.148 0.000 0.963 10 R CA -0.596 55.567 56.100 0.104 0.000 0.901 10 R CB 1.637 32.015 30.300 0.131 0.000 1.160 10 R HN 1.030 nan 8.270 nan 0.000 0.457 11 Q N 1.306 121.194 119.800 0.147 0.000 2.575 11 Q HA 0.307 4.649 4.340 0.003 0.000 0.290 11 Q C -1.675 174.443 176.000 0.197 0.000 0.963 11 Q CA -1.084 54.817 55.803 0.163 0.000 0.783 11 Q CB 1.862 30.695 28.738 0.158 0.000 1.467 11 Q HN 0.543 nan 8.270 nan 0.000 0.402 12 E N 1.453 121.747 120.200 0.157 0.000 2.171 12 E HA 0.544 4.896 4.350 0.003 0.000 0.271 12 E C -1.513 175.166 176.600 0.130 0.000 0.916 12 E CA -0.738 55.764 56.400 0.170 0.000 0.774 12 E CB 1.211 30.984 29.700 0.122 0.000 1.128 12 E HN 0.570 nan 8.360 nan 0.000 0.403 13 L N 4.704 126.028 121.223 0.168 0.000 2.457 13 L HA 0.359 4.701 4.340 0.003 0.000 0.266 13 L C -0.823 176.117 176.870 0.118 0.000 0.979 13 L CA -0.915 53.966 54.840 0.068 0.000 0.857 13 L CB 1.403 43.391 42.059 -0.119 0.000 1.213 13 L HN 0.628 nan 8.230 nan 0.000 0.418 14 N N 3.156 121.901 118.700 0.075 0.000 2.681 14 N HA -0.232 4.509 4.740 0.003 0.000 0.259 14 N C 0.814 176.377 175.510 0.088 0.000 1.066 14 N CA 1.267 54.360 53.050 0.071 0.000 0.717 14 N CB -0.688 37.837 38.487 0.063 0.000 0.885 14 N HN 0.900 nan 8.380 nan 0.000 0.547 15 K N -3.351 117.097 120.400 0.080 0.000 3.595 15 K HA -0.261 4.061 4.320 0.003 0.000 0.284 15 K C -0.613 176.042 176.600 0.092 0.000 1.150 15 K CA 2.374 58.703 56.287 0.070 0.000 1.056 15 K CB -1.698 30.829 32.500 0.044 0.000 1.354 15 K HN 0.475 nan 8.250 nan 0.000 0.448 16 T N 1.637 116.282 114.554 0.150 0.000 2.845 16 T HA 0.588 4.939 4.350 0.003 0.000 0.288 16 T C 0.486 175.348 174.700 0.271 0.000 0.980 16 T CA -0.246 61.956 62.100 0.170 0.000 1.071 16 T CB 0.851 69.864 68.868 0.241 0.000 0.941 16 T HN 0.265 nan 8.240 nan 0.000 0.487 17 I N 2.298 122.955 120.570 0.145 0.000 2.428 17 I HA 0.367 4.539 4.170 0.003 0.000 0.289 17 I C -0.735 175.487 176.117 0.175 0.000 1.019 17 I CA -0.442 60.974 61.300 0.194 0.000 1.351 17 I CB 0.835 38.899 38.000 0.106 0.000 1.412 17 I HN 0.569 nan 8.210 nan 0.000 0.513 18 W N 4.363 125.741 121.300 0.130 0.000 2.647 18 W HA 0.460 5.122 4.660 0.003 0.000 0.328 18 W C -0.611 175.946 176.519 0.064 0.000 1.018 18 W CA -0.381 57.080 57.345 0.193 0.000 1.245 18 W CB 1.304 30.843 29.460 0.132 0.000 1.356 18 W HN 0.344 nan 8.180 nan 0.000 0.443 19 E N 3.144 123.488 120.200 0.240 0.000 2.149 19 E HA 0.418 4.769 4.350 0.003 0.000 0.255 19 E C -0.678 175.936 176.600 0.023 0.000 0.888 19 E CA -0.706 55.767 56.400 0.121 0.000 0.742 19 E CB 1.523 31.341 29.700 0.197 0.000 1.164 19 E HN 0.288 nan 8.360 nan 0.000 0.422 20 V N 0.476 120.283 119.914 -0.178 0.000 2.914 20 V HA 0.670 4.792 4.120 0.003 0.000 0.314 20 V C -2.823 172.830 176.094 -0.735 0.000 1.084 20 V CA -3.197 58.841 62.300 -0.437 0.000 0.963 20 V CB 1.832 33.532 31.823 -0.205 0.000 1.025 20 V HN 0.295 nan 8.190 nan 0.000 0.432 21 P HA 0.141 nan 4.420 nan 0.000 0.267 21 P C 0.697 177.837 177.300 -0.266 0.000 1.200 21 P CA 0.206 62.719 63.100 -0.979 0.000 0.772 21 P CB 0.374 31.472 31.700 -1.003 0.000 0.855 22 E N 3.707 123.855 120.200 -0.087 0.000 2.267 22 E HA -0.281 4.071 4.350 0.003 0.000 0.197 22 E C 1.565 178.122 176.600 -0.072 0.000 0.998 22 E CA 0.815 57.251 56.400 0.059 0.000 0.830 22 E CB -0.559 29.119 29.700 -0.036 0.000 0.751 22 E HN 0.400 nan 8.360 nan 0.000 0.491 23 R N 0.813 121.161 120.500 -0.254 0.000 2.159 23 R HA -0.159 4.183 4.340 0.003 0.000 0.237 23 R C 0.026 176.077 176.300 -0.415 0.000 1.131 23 R CA 1.061 56.923 56.100 -0.397 0.000 0.982 23 R CB -0.645 29.296 30.300 -0.599 0.000 0.868 23 R HN 0.228 nan 8.270 nan 0.000 0.453 24 Y N 1.599 121.887 120.300 -0.019 0.000 2.341 24 Y HA 0.352 4.903 4.550 0.003 0.000 0.340 24 Y C 0.141 176.143 175.900 0.169 0.000 0.997 24 Y CA -0.982 57.144 58.100 0.043 0.000 1.149 24 Y CB 1.168 39.638 38.460 0.017 0.000 1.171 24 Y HN 0.031 nan 8.280 nan 0.000 0.494 25 Q N 1.860 121.841 119.800 0.302 0.000 2.416 25 Q HA 0.316 4.657 4.340 0.003 0.000 0.279 25 Q C -0.325 175.805 176.000 0.217 0.000 1.101 25 Q CA -0.950 55.001 55.803 0.246 0.000 0.830 25 Q CB 1.819 30.661 28.738 0.172 0.000 1.402 25 Q HN 0.740 nan 8.270 nan 0.000 0.445 26 N N 0.306 119.092 118.700 0.144 0.000 2.738 26 N HA -0.192 4.549 4.740 0.003 0.000 0.249 26 N C -0.814 174.733 175.510 0.062 0.000 1.047 26 N CA 0.342 53.442 53.050 0.083 0.000 0.707 26 N CB -1.351 37.171 38.487 0.058 0.000 0.937 26 N HN 0.372 nan 8.380 nan 0.000 0.545 27 L N 0.266 121.515 121.223 0.044 0.000 2.490 27 L HA 0.150 4.491 4.340 0.003 0.000 0.274 27 L C 0.982 177.780 176.870 -0.121 0.000 1.201 27 L CA 0.971 55.764 54.840 -0.079 0.000 0.869 27 L CB 0.824 42.765 42.059 -0.197 0.000 1.123 27 L HN 0.273 nan 8.230 nan 0.000 0.484 28 S N 4.334 119.948 115.700 -0.144 0.000 2.677 28 S HA 0.599 5.071 4.470 0.003 0.000 0.283 28 S C -2.709 171.805 174.600 -0.143 0.000 1.159 28 S CA -1.375 56.754 58.200 -0.118 0.000 1.001 28 S CB 1.353 64.522 63.200 -0.053 0.000 1.032 28 S HN 0.261 nan 8.310 nan 0.000 0.487 29 P HA 0.069 nan 4.420 nan 0.000 0.263 29 P C 0.466 177.737 177.300 -0.050 0.000 1.195 29 P CA -0.131 62.902 63.100 -0.112 0.000 0.762 29 P CB 0.551 32.210 31.700 -0.068 0.000 0.799 30 V N 0.730 120.628 119.914 -0.026 0.000 3.176 30 V HA 0.668 4.790 4.120 0.003 0.000 0.332 30 V C 0.447 176.547 176.094 0.009 0.000 1.414 30 V CA 0.220 62.518 62.300 -0.005 0.000 1.133 30 V CB -0.460 31.364 31.823 0.001 0.000 1.088 30 V HN 0.797 nan 8.190 nan 0.000 0.473 31 G N -0.196 108.615 108.800 0.018 0.000 2.525 31 G HA2 0.105 4.066 3.960 0.003 0.000 0.685 31 G HA3 0.105 4.066 3.960 0.003 0.000 0.685 31 G C -0.640 174.278 174.900 0.031 0.000 1.285 31 G CA -0.320 44.791 45.100 0.019 0.000 0.849 31 G HN 0.513 nan 8.290 nan 0.000 0.653 32 S N -0.512 115.198 115.700 0.016 0.000 2.562 32 S HA 0.674 5.145 4.470 0.003 0.000 0.275 32 S C 0.979 175.565 174.600 -0.024 0.000 1.281 32 S CA 0.346 58.547 58.200 0.002 0.000 1.045 32 S CB 1.758 64.950 63.200 -0.014 0.000 0.962 32 S HN 1.867 nan 8.310 nan 0.000 0.503 33 G N 0.814 109.592 108.800 -0.036 0.000 4.379 33 G HA2 0.544 4.506 3.960 0.003 0.000 0.290 33 G HA3 0.544 4.506 3.960 0.003 0.000 0.290 33 G C 0.017 174.868 174.900 -0.081 0.000 1.065 33 G CA 0.103 45.175 45.100 -0.047 0.000 0.833 33 G HN 1.327 nan 8.290 nan 0.000 0.512 34 A N -0.196 122.530 122.820 -0.156 0.000 2.406 34 A HA 0.009 4.331 4.320 0.003 0.000 0.675 34 A C 0.630 178.045 177.584 -0.281 0.000 0.167 34 A CA 0.431 52.251 52.037 -0.361 0.000 0.098 34 A CB -2.144 16.618 19.000 -0.398 0.000 3.910 34 A HN 1.773 nan 8.150 nan 0.000 0.539 35 Y N -1.828 118.420 120.300 -0.086 0.000 4.729 35 Y HA -0.043 4.508 4.550 0.003 0.000 0.239 35 Y C 1.312 177.131 175.900 -0.135 0.000 1.043 35 Y CA 1.594 59.629 58.100 -0.110 0.000 2.045 35 Y CB -1.429 36.941 38.460 -0.149 0.000 1.599 35 Y HN 2.635 nan 8.280 nan 0.000 0.655 36 G N -0.883 107.892 108.800 -0.040 0.000 2.340 36 G HA2 0.503 4.464 3.960 0.003 0.000 0.298 36 G HA3 0.503 4.464 3.960 0.003 0.000 0.298 36 G C -1.298 173.576 174.900 -0.043 0.000 1.498 36 G CA -0.351 44.700 45.100 -0.082 0.000 0.847 36 G HN 0.203 nan 8.290 nan 0.000 0.594 37 S N -1.251 114.437 115.700 -0.019 0.000 2.532 37 S HA 0.825 5.296 4.470 0.003 0.000 0.301 37 S C -0.345 174.421 174.600 0.276 0.000 1.083 37 S CA -0.725 57.557 58.200 0.136 0.000 1.025 37 S CB 2.015 65.365 63.200 0.251 0.000 1.056 37 S HN 0.927 nan 8.310 nan 0.000 0.494 38 V N 1.325 121.394 119.914 0.257 0.000 2.540 38 V HA 0.479 4.601 4.120 0.003 0.000 0.302 38 V C -0.528 175.628 176.094 0.104 0.000 1.035 38 V CA -0.666 61.771 62.300 0.229 0.000 0.873 38 V CB 1.432 33.315 31.823 0.100 0.000 0.992 38 V HN 1.022 nan 8.190 nan 0.000 0.428 39 C N 3.495 122.790 119.300 -0.007 0.000 2.456 39 C HA 0.847 5.308 4.460 0.003 0.000 0.325 39 C C 0.838 175.778 174.990 -0.084 0.000 1.217 39 C CA -0.708 58.178 59.018 -0.221 0.000 1.687 39 C CB 1.205 28.560 27.740 -0.641 0.000 2.270 39 C HN 1.031 nan 8.230 nan 0.000 0.499 40 A N 2.273 125.058 122.820 -0.059 0.000 2.371 40 A HA 0.810 5.131 4.320 0.003 0.000 0.257 40 A C 0.065 177.653 177.584 0.006 0.000 1.089 40 A CA 0.232 52.267 52.037 -0.003 0.000 0.794 40 A CB 0.331 19.340 19.000 0.015 0.000 1.029 40 A HN 1.534 nan 8.150 nan 0.000 0.488 41 A N 0.539 123.400 122.820 0.067 0.000 2.602 41 A HA 0.695 5.016 4.320 0.003 0.000 0.290 41 A C -1.382 176.338 177.584 0.225 0.000 1.114 41 A CA -0.463 51.654 52.037 0.133 0.000 0.683 41 A CB 0.757 19.836 19.000 0.132 0.000 1.281 41 A HN 1.480 nan 8.150 nan 0.000 0.416 42 F N 1.248 121.265 119.950 0.111 0.000 2.444 42 F HA 0.554 5.082 4.527 0.003 0.000 0.342 42 F C -0.420 175.458 175.800 0.129 0.000 1.121 42 F CA -0.622 57.437 58.000 0.099 0.000 0.997 42 F CB 1.388 40.419 39.000 0.052 0.000 1.130 42 F HN 0.533 nan 8.300 nan 0.000 0.454 43 D N 3.955 124.028 120.400 -0.545 0.000 2.380 43 D HA 0.107 4.748 4.640 0.003 0.000 0.230 43 D C 1.177 177.011 176.300 -0.777 0.000 1.154 43 D CA 0.037 53.763 54.000 -0.456 0.000 0.859 43 D CB 1.351 42.026 40.800 -0.207 0.000 1.045 43 D HN 0.696 nan 8.370 nan 0.000 0.495 44 T N 1.303 115.593 114.554 -0.439 0.000 2.915 44 T HA -0.156 4.196 4.350 0.003 0.000 0.269 44 T C 1.674 176.264 174.700 -0.183 0.000 1.071 44 T CA 0.943 62.931 62.100 -0.186 0.000 1.132 44 T CB 0.003 68.869 68.868 -0.003 0.000 0.878 44 T HN 0.380 nan 8.240 nan 0.000 0.479 45 K N 1.295 121.550 120.400 -0.242 0.000 2.062 45 K HA -0.095 4.227 4.320 0.003 0.000 0.205 45 K C 2.458 178.977 176.600 -0.135 0.000 1.051 45 K CA 1.758 57.943 56.287 -0.170 0.000 0.941 45 K CB -0.237 32.149 32.500 -0.189 0.000 0.719 45 K HN 0.598 nan 8.250 nan 0.000 0.440 46 T N -4.279 110.168 114.554 -0.178 0.000 3.039 46 T HA 0.215 4.566 4.350 0.003 0.000 0.250 46 T C 1.420 176.048 174.700 -0.120 0.000 1.052 46 T CA 0.581 62.609 62.100 -0.119 0.000 1.125 46 T CB 0.423 69.233 68.868 -0.097 0.000 0.908 46 T HN 0.359 nan 8.240 nan 0.000 0.473 47 G N 1.324 109.970 108.800 -0.257 0.000 2.175 47 G HA2 -0.177 3.785 3.960 0.003 0.000 0.244 47 G HA3 -0.177 3.785 3.960 0.003 0.000 0.244 47 G C -0.101 174.691 174.900 -0.180 0.000 0.982 47 G CA 0.119 45.114 45.100 -0.176 0.000 0.641 47 G HN 0.630 nan 8.290 nan 0.000 0.527 48 L N 0.389 121.454 121.223 -0.264 0.000 2.357 48 L HA 0.566 4.907 4.340 0.003 0.000 0.273 48 L C 1.178 177.994 176.870 -0.089 0.000 1.080 48 L CA -0.981 53.812 54.840 -0.079 0.000 0.803 48 L CB 0.890 42.940 42.059 -0.015 0.000 1.174 48 L HN 0.057 nan 8.230 nan 0.000 0.443 49 R N 1.668 122.223 120.500 0.092 0.000 2.298 49 R HA 0.431 4.773 4.340 0.003 0.000 0.310 49 R C -0.681 175.677 176.300 0.097 0.000 1.068 49 R CA -0.359 55.822 56.100 0.136 0.000 0.957 49 R CB 1.189 31.587 30.300 0.163 0.000 1.003 49 R HN 0.497 nan 8.270 nan 0.000 0.454 50 V N -0.717 119.248 119.914 0.084 0.000 3.001 50 V HA 0.883 5.005 4.120 0.003 0.000 0.314 50 V C -0.479 175.643 176.094 0.046 0.000 1.099 50 V CA -1.184 61.149 62.300 0.055 0.000 0.989 50 V CB 2.007 33.856 31.823 0.042 0.000 1.040 50 V HN 0.784 nan 8.190 nan 0.000 0.434 51 A N 2.481 125.319 122.820 0.030 0.000 2.292 51 A HA 0.832 5.153 4.320 0.003 0.000 0.319 51 A C -0.526 177.065 177.584 0.011 0.000 1.206 51 A CA -0.620 51.433 52.037 0.028 0.000 0.835 51 A CB 1.195 20.218 19.000 0.038 0.000 1.164 51 A HN 1.383 nan 8.150 nan 0.000 0.505 52 V N 3.003 122.947 119.914 0.050 0.000 2.384 52 V HA 0.411 4.533 4.120 0.003 0.000 0.287 52 V C 0.122 176.380 176.094 0.273 0.000 1.020 52 V CA -0.647 61.726 62.300 0.122 0.000 0.850 52 V CB 1.399 33.343 31.823 0.202 0.000 0.987 52 V HN 0.891 nan 8.190 nan 0.000 0.436 53 K N 4.348 124.824 120.400 0.125 0.000 2.265 53 K HA 0.437 4.759 4.320 0.003 0.000 0.267 53 K C -0.483 176.015 176.600 -0.170 0.000 0.994 53 K CA -0.679 55.639 56.287 0.051 0.000 0.860 53 K CB 1.153 33.629 32.500 -0.041 0.000 1.099 53 K HN 0.650 nan 8.250 nan 0.000 0.448 54 K N 6.492 126.659 120.400 -0.389 0.000 2.253 54 K HA 0.229 4.551 4.320 0.003 0.000 0.277 54 K C -0.380 175.874 176.600 -0.576 0.000 1.053 54 K CA -0.537 55.217 56.287 -0.888 0.000 0.892 54 K CB 0.607 32.202 32.500 -1.507 0.000 1.102 54 K HN 0.617 nan 8.250 nan 0.000 0.469 55 L N 2.999 123.903 121.223 -0.533 0.000 2.453 55 L HA 0.060 4.402 4.340 0.003 0.000 0.272 55 L C 0.253 176.912 176.870 -0.353 0.000 1.182 55 L CA -0.020 54.600 54.840 -0.368 0.000 0.858 55 L CB 1.083 42.927 42.059 -0.358 0.000 1.120 55 L HN 0.654 nan 8.230 nan 0.000 0.474 56 S N 3.980 119.550 115.700 -0.217 0.000 2.465 56 S HA 0.250 4.722 4.470 0.003 0.000 0.279 56 S C 0.060 174.570 174.600 -0.150 0.000 1.201 56 S CA -0.701 57.398 58.200 -0.169 0.000 1.053 56 S CB 0.777 63.930 63.200 -0.079 0.000 0.953 56 S HN 0.528 nan 8.310 nan 0.000 0.488 57 R N 1.328 121.704 120.500 -0.206 0.000 3.188 57 R HA -0.129 4.213 4.340 0.003 0.000 0.247 57 R C -2.187 173.944 176.300 -0.282 0.000 0.918 57 R CA 0.191 56.156 56.100 -0.225 0.000 0.629 57 R CB -2.105 28.064 30.300 -0.217 0.000 1.087 57 R HN 0.541 nan 8.270 nan 0.000 0.462 58 P HA -0.135 nan 4.420 nan 0.000 0.220 58 P C 0.556 177.346 177.300 -0.850 0.000 1.148 58 P CA 1.260 63.892 63.100 -0.780 0.000 0.803 58 P CB 0.051 30.983 31.700 -1.280 0.000 0.782 59 F N -0.764 119.111 119.950 -0.125 0.000 2.881 59 F HA 0.352 4.880 4.527 0.002 0.000 0.343 59 F C 2.178 177.910 175.800 -0.114 0.000 1.233 59 F CA -0.574 57.369 58.000 -0.096 0.000 1.262 59 F CB -0.066 38.858 39.000 -0.128 0.000 0.980 59 F HN -0.156 nan 8.300 nan 0.000 0.506 60 Q N 1.353 121.081 119.800 -0.120 0.000 2.167 60 Q HA -0.060 4.282 4.340 0.003 0.000 0.202 60 Q C 0.590 176.521 176.000 -0.115 0.000 0.970 60 Q CA 1.311 56.975 55.803 -0.230 0.000 0.855 60 Q CB 0.391 28.758 28.738 -0.618 0.000 0.911 60 Q HN 0.477 nan 8.270 nan 0.000 0.438 61 S N -2.691 113.000 115.700 -0.015 0.000 2.672 61 S HA 0.288 4.760 4.470 0.003 0.000 0.271 61 S C 0.584 175.265 174.600 0.134 0.000 1.171 61 S CA -0.785 57.458 58.200 0.071 0.000 0.817 61 S CB -0.046 63.215 63.200 0.103 0.000 1.150 61 S HN 0.185 nan 8.310 nan 0.000 0.478 62 I N 0.972 121.620 120.570 0.131 0.000 2.208 62 I HA -0.150 4.022 4.170 0.003 0.000 0.245 62 I C 1.900 178.041 176.117 0.041 0.000 1.097 62 I CA 1.094 62.489 61.300 0.158 0.000 1.363 62 I CB -0.331 37.779 38.000 0.184 0.000 1.051 62 I HN 0.576 nan 8.210 nan 0.000 0.413 63 I N 0.332 120.922 120.570 0.033 0.000 2.163 63 I HA -0.319 3.852 4.170 0.003 0.000 0.243 63 I C 2.608 178.634 176.117 -0.152 0.000 1.085 63 I CA 1.931 63.188 61.300 -0.072 0.000 1.347 63 I CB -1.616 36.352 38.000 -0.054 0.000 1.044 63 I HN 0.367 nan 8.210 nan 0.000 0.408 64 H N 0.525 119.513 119.070 -0.136 0.000 2.321 64 H HA -0.076 4.481 4.556 0.003 0.000 0.300 64 H C 2.241 177.458 175.328 -0.186 0.000 1.087 64 H CA 1.577 57.517 56.048 -0.179 0.000 1.319 64 H CB 0.116 29.798 29.762 -0.134 0.000 1.379 64 H HN 0.316 nan 8.280 nan 0.000 0.501 65 A N 1.409 124.268 122.820 0.066 0.000 1.877 65 A HA -0.206 4.115 4.320 0.003 0.000 0.216 65 A C 2.364 179.875 177.584 -0.122 0.000 1.186 65 A CA 1.835 53.973 52.037 0.169 0.000 0.620 65 A CB -0.454 18.778 19.000 0.387 0.000 0.822 65 A HN 0.315 nan 8.150 nan 0.000 0.443 66 K N -0.647 119.416 120.400 -0.562 0.000 2.057 66 K HA -0.153 4.168 4.320 0.003 0.000 0.207 66 K C 2.372 178.714 176.600 -0.429 0.000 1.049 66 K CA 1.334 57.016 56.287 -1.009 0.000 0.931 66 K CB -0.193 31.624 32.500 -1.138 0.000 0.714 66 K HN 0.413 nan 8.250 nan 0.000 0.440 67 R N 0.091 120.396 120.500 -0.324 0.000 2.081 67 R HA -0.111 4.230 4.340 0.003 0.000 0.235 67 R C 1.865 178.030 176.300 -0.225 0.000 1.131 67 R CA 2.022 57.951 56.100 -0.285 0.000 0.960 67 R CB -0.431 29.618 30.300 -0.419 0.000 0.856 67 R HN 0.233 nan 8.270 nan 0.000 0.436 68 T N 0.347 114.782 114.554 -0.199 0.000 2.684 68 T HA -0.220 4.131 4.350 0.003 0.000 0.267 68 T C 1.432 176.113 174.700 -0.032 0.000 1.036 68 T CA 1.735 63.743 62.100 -0.153 0.000 1.148 68 T CB -0.553 68.181 68.868 -0.223 0.000 0.863 68 T HN 0.370 nan 8.240 nan 0.000 0.436 69 Y N 2.296 122.541 120.300 -0.092 0.000 2.097 69 Y HA -0.172 4.380 4.550 0.002 0.000 0.282 69 Y C 2.718 178.502 175.900 -0.194 0.000 1.152 69 Y CA 1.714 59.763 58.100 -0.086 0.000 1.136 69 Y CB -0.354 38.068 38.460 -0.062 0.000 0.975 69 Y HN -0.006 nan 8.280 nan 0.000 0.498 70 R N 0.499 120.879 120.500 -0.200 0.000 2.083 70 R HA -0.260 4.082 4.340 0.003 0.000 0.237 70 R C 2.340 178.577 176.300 -0.104 0.000 1.137 70 R CA 2.167 58.212 56.100 -0.092 0.000 0.951 70 R CB -0.531 29.856 30.300 0.145 0.000 0.851 70 R HN 0.605 nan 8.270 nan 0.000 0.434 71 E N 0.073 120.186 120.200 -0.145 0.000 2.072 71 E HA -0.200 4.151 4.350 0.003 0.000 0.191 71 E C 2.037 178.553 176.600 -0.141 0.000 0.985 71 E CA 1.027 57.329 56.400 -0.164 0.000 0.801 71 E CB -0.091 29.488 29.700 -0.200 0.000 0.750 71 E HN 0.300 nan 8.360 nan 0.000 0.452 72 L N 1.332 122.465 121.223 -0.151 0.000 2.017 72 L HA -0.142 4.199 4.340 0.003 0.000 0.208 72 L C 2.262 179.068 176.870 -0.106 0.000 1.073 72 L CA 1.672 56.439 54.840 -0.121 0.000 0.745 72 L CB -0.507 41.500 42.059 -0.086 0.000 0.894 72 L HN 0.039 nan 8.230 nan 0.000 0.432 73 R N -0.306 120.056 120.500 -0.231 0.000 2.083 73 R HA -0.140 4.201 4.340 0.003 0.000 0.237 73 R C 2.327 178.707 176.300 0.134 0.000 1.137 73 R CA 1.838 57.865 56.100 -0.122 0.000 0.951 73 R CB -1.145 28.929 30.300 -0.377 0.000 0.851 73 R HN 0.424 nan 8.270 nan 0.000 0.434 74 L N 0.453 121.733 121.223 0.095 0.000 2.017 74 L HA -0.178 4.164 4.340 0.003 0.000 0.208 74 L C 2.565 179.555 176.870 0.201 0.000 1.073 74 L CA 1.194 56.089 54.840 0.092 0.000 0.745 74 L CB -0.467 41.651 42.059 0.099 0.000 0.894 74 L HN 0.126 nan 8.230 nan 0.000 0.432 75 L N -0.538 120.761 121.223 0.128 0.000 2.083 75 L HA -0.215 4.127 4.340 0.003 0.000 0.209 75 L C 2.549 179.528 176.870 0.182 0.000 1.083 75 L CA 1.295 56.226 54.840 0.153 0.000 0.752 75 L CB -0.366 41.708 42.059 0.026 0.000 0.899 75 L HN 0.209 nan 8.230 nan 0.000 0.433 76 K N -1.421 119.085 120.400 0.176 0.000 2.283 76 K HA -0.173 4.148 4.320 0.003 0.000 0.202 76 K C 2.051 178.797 176.600 0.244 0.000 1.048 76 K CA 0.717 57.151 56.287 0.245 0.000 0.948 76 K CB -0.125 32.520 32.500 0.242 0.000 0.742 76 K HN 0.379 nan 8.250 nan 0.000 0.458 77 H N -0.081 119.081 119.070 0.153 0.000 2.415 77 H HA 0.092 4.650 4.556 0.003 0.000 0.297 77 H C 0.219 175.640 175.328 0.155 0.000 1.048 77 H CA 0.448 56.579 56.048 0.140 0.000 1.365 77 H CB 0.429 30.233 29.762 0.070 0.000 1.421 77 H HN -0.014 nan 8.280 nan 0.000 0.533 78 M N 2.397 122.121 119.600 0.207 0.000 2.220 78 M HA 0.095 4.577 4.480 0.003 0.000 0.343 78 M C -0.414 175.957 176.300 0.118 0.000 1.470 78 M CA 0.693 56.116 55.300 0.206 0.000 1.161 78 M CB 0.270 32.970 32.600 0.167 0.000 1.737 78 M HN 0.047 nan 8.290 nan 0.000 0.464 79 K N 3.238 123.684 120.400 0.076 0.000 2.624 79 K HA 0.409 4.730 4.320 0.003 0.000 0.200 79 K C -1.099 175.362 176.600 -0.231 0.000 1.036 79 K CA -0.361 55.910 56.287 -0.026 0.000 1.029 79 K CB 1.106 33.616 32.500 0.015 0.000 1.317 79 K HN 0.643 nan 8.250 nan 0.000 0.555 80 H N -0.396 118.413 119.070 -0.434 0.000 3.085 80 H HA 0.108 4.666 4.556 0.003 0.000 0.356 80 H C 0.087 175.221 175.328 -0.324 0.000 1.178 80 H CA -0.449 55.246 56.048 -0.589 0.000 1.214 80 H CB 1.595 30.613 29.762 -1.241 0.000 1.881 80 H HN 0.261 nan 8.280 nan 0.000 0.538 81 E N 1.710 121.568 120.200 -0.570 0.000 2.204 81 E HA -0.115 4.237 4.350 0.003 0.000 0.195 81 E C 0.244 176.778 176.600 -0.110 0.000 0.990 81 E CA 1.534 57.763 56.400 -0.286 0.000 0.821 81 E CB 0.047 29.566 29.700 -0.301 0.000 0.750 81 E HN 0.575 nan 8.360 nan 0.000 0.477 82 N N -0.471 118.273 118.700 0.074 0.000 2.238 82 N HA 0.137 4.879 4.740 0.003 0.000 0.222 82 N C -1.312 174.204 175.510 0.010 0.000 1.133 82 N CA -0.158 52.921 53.050 0.047 0.000 0.854 82 N CB 1.265 39.760 38.487 0.014 0.000 1.041 82 N HN -0.142 nan 8.380 nan 0.000 0.510 83 V N 1.262 121.183 119.914 0.012 0.000 2.709 83 V HA 0.316 4.437 4.120 0.003 0.000 0.308 83 V C -0.071 176.075 176.094 0.087 0.000 1.062 83 V CA -1.004 61.276 62.300 -0.034 0.000 0.901 83 V CB 2.250 33.928 31.823 -0.241 0.000 1.003 83 V HN 0.110 nan 8.190 nan 0.000 0.425 84 I N 3.712 124.422 120.570 0.234 0.000 2.683 84 I HA 0.319 4.490 4.170 0.003 0.000 0.286 84 I C 0.986 177.261 176.117 0.264 0.000 1.175 84 I CA 1.099 62.541 61.300 0.238 0.000 1.429 84 I CB 0.593 38.728 38.000 0.225 0.000 1.371 84 I HN 0.835 nan 8.210 nan 0.000 0.569 85 G N 6.544 115.461 108.800 0.194 0.000 3.042 85 G HA2 0.649 4.611 3.960 0.003 0.000 0.278 85 G HA3 0.649 4.611 3.960 0.003 0.000 0.278 85 G C -1.135 173.853 174.900 0.147 0.000 1.371 85 G CA -0.748 44.461 45.100 0.183 0.000 1.009 85 G HN 0.440 nan 8.290 nan 0.000 0.523 86 L N 1.031 122.348 121.223 0.156 0.000 2.272 86 L HA 0.348 4.689 4.340 0.003 0.000 0.289 86 L C 0.963 177.954 176.870 0.202 0.000 1.032 86 L CA -0.555 54.350 54.840 0.108 0.000 0.810 86 L CB 1.700 43.788 42.059 0.049 0.000 1.205 86 L HN 0.461 nan 8.230 nan 0.000 0.422 87 L N 2.084 123.360 121.223 0.090 0.000 2.209 87 L HA 0.138 4.480 4.340 0.003 0.000 0.207 87 L C 0.054 177.088 176.870 0.273 0.000 1.094 87 L CA 0.794 55.712 54.840 0.130 0.000 0.790 87 L CB 0.081 42.112 42.059 -0.047 0.000 0.932 87 L HN 0.622 nan 8.230 nan 0.000 0.447 88 D N -1.909 118.519 120.400 0.047 0.000 2.685 88 D HA 0.365 5.007 4.640 0.003 0.000 0.236 88 D C -1.678 174.403 176.300 -0.364 0.000 1.233 88 D CA -0.192 53.797 54.000 -0.019 0.000 0.760 88 D CB 2.513 43.493 40.800 0.301 0.000 1.410 88 D HN -0.285 nan 8.370 nan 0.000 0.439 89 V N 3.231 122.886 119.914 -0.431 0.000 2.808 89 V HA 0.917 5.039 4.120 0.003 0.000 0.308 89 V C -1.685 174.437 176.094 0.046 0.000 1.099 89 V CA -0.477 61.643 62.300 -0.300 0.000 0.920 89 V CB 1.279 32.839 31.823 -0.437 0.000 1.014 89 V HN 0.538 nan 8.190 nan 0.000 0.425 90 F N 2.558 122.559 119.950 0.086 0.000 2.668 90 F HA 0.896 5.425 4.527 0.003 0.000 0.309 90 F C -0.828 175.170 175.800 0.329 0.000 1.117 90 F CA -0.563 57.556 58.000 0.198 0.000 0.951 90 F CB 1.715 40.848 39.000 0.222 0.000 1.323 90 F HN 0.584 nan 8.300 nan 0.000 0.451 91 T N 1.484 116.411 114.554 0.622 0.000 2.912 91 T HA 0.512 4.864 4.350 0.003 0.000 0.299 91 T C -2.344 172.579 174.700 0.372 0.000 1.052 91 T CA -1.895 60.545 62.100 0.567 0.000 0.996 91 T CB 1.983 71.177 68.868 0.544 0.000 1.070 91 T HN 0.565 nan 8.240 nan 0.000 0.465 92 P HA 0.183 nan 4.420 nan 0.000 0.229 92 P C 0.391 177.529 177.300 -0.270 0.000 1.160 92 P CA 0.087 62.846 63.100 -0.569 0.000 0.777 92 P CB -0.178 31.329 31.700 -0.322 0.000 0.814 93 A N 0.845 123.690 122.820 0.042 0.000 2.511 93 A HA 0.088 4.410 4.320 0.003 0.000 0.242 93 A C 1.235 178.865 177.584 0.075 0.000 1.069 93 A CA -0.071 52.020 52.037 0.091 0.000 0.763 93 A CB -0.237 18.912 19.000 0.248 0.000 1.001 93 A HN 0.011 nan 8.150 nan 0.000 0.498 94 R N 0.297 120.819 120.500 0.037 0.000 2.362 94 R HA 0.152 4.494 4.340 0.003 0.000 0.227 94 R C -0.075 176.271 176.300 0.078 0.000 0.905 94 R CA 0.834 56.967 56.100 0.055 0.000 1.067 94 R CB 0.027 30.337 30.300 0.017 0.000 1.078 94 R HN 0.940 nan 8.270 nan 0.000 0.516 95 S N -2.188 113.525 115.700 0.023 0.000 2.643 95 S HA 0.104 4.576 4.470 0.003 0.000 0.270 95 S C 0.178 174.518 174.600 -0.434 0.000 1.166 95 S CA -0.939 57.204 58.200 -0.095 0.000 0.815 95 S CB 0.826 63.986 63.200 -0.065 0.000 1.139 95 S HN -0.007 nan 8.310 nan 0.000 0.472 96 L N 1.649 122.493 121.223 -0.633 0.000 2.056 96 L HA 0.043 4.385 4.340 0.003 0.000 0.207 96 L C 2.668 179.359 176.870 -0.298 0.000 1.078 96 L CA 2.463 56.846 54.840 -0.762 0.000 0.749 96 L CB -1.098 40.648 42.059 -0.521 0.000 0.901 96 L HN 0.907 nan 8.230 nan 0.000 0.433 97 E N -0.586 119.502 120.200 -0.187 0.000 2.153 97 E HA -0.303 4.049 4.350 0.003 0.000 0.194 97 E C 1.775 178.333 176.600 -0.069 0.000 0.988 97 E CA 1.586 57.921 56.400 -0.108 0.000 0.811 97 E CB -0.653 29.000 29.700 -0.079 0.000 0.746 97 E HN 0.739 nan 8.360 nan 0.000 0.466 98 E N 0.098 120.266 120.200 -0.054 0.000 2.435 98 E HA 0.017 4.369 4.350 0.003 0.000 0.195 98 E C -0.255 176.392 176.600 0.078 0.000 1.029 98 E CA -0.391 56.009 56.400 -0.000 0.000 0.865 98 E CB 0.003 29.704 29.700 0.002 0.000 0.833 98 E HN 0.202 nan 8.360 nan 0.000 0.510 99 F N 1.438 121.308 119.950 -0.134 0.000 2.494 99 F HA 0.036 4.565 4.527 0.003 0.000 0.369 99 F C 0.728 176.552 175.800 0.041 0.000 1.098 99 F CA 0.023 57.993 58.000 -0.050 0.000 1.154 99 F CB 0.354 39.244 39.000 -0.184 0.000 1.103 99 F HN -0.115 nan 8.300 nan 0.000 0.549 100 N N 3.135 121.796 118.700 -0.065 0.000 2.039 100 N HA 0.099 4.841 4.740 0.003 0.000 0.228 100 N C -1.833 173.612 175.510 -0.108 0.000 1.369 100 N CA -0.091 52.914 53.050 -0.076 0.000 0.806 100 N CB 0.446 38.924 38.487 -0.016 0.000 1.190 100 N HN 0.483 nan 8.380 nan 0.000 0.506 101 D N -0.085 120.270 120.400 -0.075 0.000 2.934 101 D HA 0.377 5.019 4.640 0.003 0.000 0.230 101 D C -1.068 175.252 176.300 0.034 0.000 1.204 101 D CA -0.259 53.676 54.000 -0.109 0.000 0.873 101 D CB 2.905 43.690 40.800 -0.026 0.000 1.645 101 D HN -0.244 nan 8.370 nan 0.000 0.502 102 V N 2.608 122.401 119.914 -0.202 0.000 2.531 102 V HA 0.398 4.520 4.120 0.003 0.000 0.301 102 V C -1.090 174.748 176.094 -0.427 0.000 1.034 102 V CA -0.699 61.542 62.300 -0.098 0.000 0.865 102 V CB 1.186 32.965 31.823 -0.073 0.000 0.995 102 V HN 0.393 nan 8.190 nan 0.000 0.424 103 Y N 4.698 124.723 120.300 -0.459 0.000 2.377 103 Y HA 0.743 5.295 4.550 0.003 0.000 0.339 103 Y C -0.065 175.438 175.900 -0.662 0.000 1.011 103 Y CA -0.849 56.825 58.100 -0.709 0.000 1.093 103 Y CB 1.740 39.411 38.460 -1.316 0.000 1.201 103 Y HN 0.421 nan 8.280 nan 0.000 0.455 104 L N 4.336 125.379 121.223 -0.300 0.000 2.365 104 L HA 0.829 5.171 4.340 0.003 0.000 0.273 104 L C -0.884 175.887 176.870 -0.166 0.000 1.000 104 L CA -1.302 53.395 54.840 -0.237 0.000 0.819 104 L CB 1.918 43.866 42.059 -0.185 0.000 1.284 104 L HN 0.453 nan 8.230 nan 0.000 0.418 105 V N -0.743 119.082 119.914 -0.148 0.000 2.588 105 V HA 0.850 4.971 4.120 0.003 0.000 0.304 105 V C -0.613 175.442 176.094 -0.066 0.000 1.042 105 V CA -0.107 62.131 62.300 -0.103 0.000 0.877 105 V CB 1.757 33.508 31.823 -0.120 0.000 0.996 105 V HN 0.811 nan 8.190 nan 0.000 0.425 106 T N 2.122 116.649 114.554 -0.044 0.000 2.865 106 T HA 0.558 4.909 4.350 0.003 0.000 0.294 106 T C -0.798 173.890 174.700 -0.021 0.000 1.119 106 T CA -0.492 61.594 62.100 -0.023 0.000 1.007 106 T CB 1.254 70.149 68.868 0.046 0.000 1.225 106 T HN 0.984 nan 8.240 nan 0.000 0.515 107 H N 1.301 120.400 119.070 0.049 0.000 2.964 107 H HA 0.318 4.876 4.556 0.003 0.000 0.328 107 H C 0.130 175.482 175.328 0.041 0.000 1.030 107 H CA -0.231 55.844 56.048 0.045 0.000 1.445 107 H CB 0.268 30.054 29.762 0.040 0.000 1.449 107 H HN 0.233 nan 8.280 nan 0.000 0.581 108 L N 3.267 124.583 121.223 0.155 0.000 2.410 108 L HA -0.028 4.314 4.340 0.003 0.000 0.273 108 L C 0.509 177.437 176.870 0.097 0.000 1.152 108 L CA 0.269 55.172 54.840 0.105 0.000 0.855 108 L CB 0.440 42.552 42.059 0.088 0.000 1.129 108 L HN 0.757 nan 8.230 nan 0.000 0.463 109 M N 2.808 122.450 119.600 0.071 0.000 2.738 109 M HA 0.311 4.793 4.480 0.003 0.000 0.256 109 M C 1.519 177.844 176.300 0.041 0.000 1.253 109 M CA 1.073 56.403 55.300 0.051 0.000 1.223 109 M CB -1.023 31.601 32.600 0.039 0.000 1.263 109 M HN 0.844 nan 8.290 nan 0.000 0.521 110 G N 0.728 109.550 108.800 0.036 0.000 2.176 110 G HA2 -0.055 3.906 3.960 0.003 0.000 0.232 110 G HA3 -0.055 3.906 3.960 0.003 0.000 0.232 110 G C 0.187 175.100 174.900 0.021 0.000 0.986 110 G CA 0.417 45.535 45.100 0.030 0.000 0.643 110 G HN 0.885 nan 8.290 nan 0.000 0.522 111 A N -0.589 122.241 122.820 0.017 0.000 2.588 111 A HA 0.822 5.144 4.320 0.003 0.000 0.290 111 A C -0.847 176.739 177.584 0.003 0.000 1.136 111 A CA 0.414 52.457 52.037 0.009 0.000 0.681 111 A CB 1.302 20.307 19.000 0.008 0.000 1.282 111 A HN 1.143 nan 8.150 nan 0.000 0.421 112 D N -1.170 119.229 120.400 -0.003 0.000 2.614 112 D HA 0.442 5.084 4.640 0.003 0.000 0.264 112 D C 0.472 176.762 176.300 -0.016 0.000 1.092 112 D CA -0.699 53.294 54.000 -0.012 0.000 1.071 112 D CB 0.443 41.234 40.800 -0.015 0.000 1.443 112 D HN 0.268 nan 8.370 nan 0.000 0.528 113 L N -0.108 121.097 121.223 -0.029 0.000 2.201 113 L HA -0.099 4.242 4.340 0.003 0.000 0.212 113 L C 1.558 178.423 176.870 -0.009 0.000 1.105 113 L CA 0.811 55.635 54.840 -0.027 0.000 0.775 113 L CB -0.435 41.597 42.059 -0.046 0.000 0.913 113 L HN 0.421 nan 8.230 nan 0.000 0.440 114 N N 0.673 119.370 118.700 -0.005 0.000 2.120 114 N HA -0.195 4.547 4.740 0.003 0.000 0.188 114 N C 1.329 176.851 175.510 0.019 0.000 1.024 114 N CA 1.444 54.507 53.050 0.021 0.000 0.852 114 N CB -0.500 38.003 38.487 0.028 0.000 1.003 114 N HN 0.508 nan 8.380 nan 0.000 0.424 115 N N 0.229 118.935 118.700 0.009 0.000 2.585 115 N HA -0.057 4.685 4.740 0.003 0.000 0.188 115 N C 0.813 176.324 175.510 0.002 0.000 1.102 115 N CA 0.309 53.364 53.050 0.007 0.000 0.920 115 N CB 0.230 38.720 38.487 0.005 0.000 0.963 115 N HN 0.222 nan 8.380 nan 0.000 0.447 116 I N -0.632 119.938 120.570 -0.001 0.000 3.565 116 I HA -0.003 4.169 4.170 0.003 0.000 0.287 116 I C 2.011 178.125 176.117 -0.006 0.000 1.193 116 I CA 0.530 61.824 61.300 -0.011 0.000 1.402 116 I CB -0.922 37.067 38.000 -0.019 0.000 1.284 116 I HN -0.123 nan 8.210 nan 0.000 0.454 117 V N 1.210 121.130 119.914 0.010 0.000 2.594 117 V HA -0.145 3.976 4.120 0.003 0.000 0.253 117 V C 1.213 177.321 176.094 0.023 0.000 1.069 117 V CA 1.046 63.359 62.300 0.022 0.000 1.082 117 V CB -0.831 31.018 31.823 0.042 0.000 0.680 117 V HN 0.197 nan 8.190 nan 0.000 0.469 118 K N -0.873 119.540 120.400 0.023 0.000 2.312 118 K HA 0.284 4.606 4.320 0.003 0.000 0.287 118 K C 0.643 177.253 176.600 0.016 0.000 1.062 118 K CA 0.574 56.876 56.287 0.026 0.000 0.934 118 K CB -0.049 32.469 32.500 0.030 0.000 1.027 118 K HN 0.259 nan 8.250 nan 0.000 0.478 119 C N 2.384 121.694 119.300 0.016 0.000 5.885 119 C HA -0.260 4.201 4.460 0.003 0.000 0.328 119 C C 0.320 175.314 174.990 0.007 0.000 2.429 119 C CA 1.686 60.711 59.018 0.011 0.000 2.193 119 C CB -1.810 25.936 27.740 0.010 0.000 3.232 119 C HN 0.940 nan 8.230 nan 0.000 0.264 120 Q N 1.483 121.284 119.800 0.002 0.000 2.314 120 Q HA 0.543 4.884 4.340 0.003 0.000 0.258 120 Q C -0.476 175.523 176.000 -0.001 0.000 0.954 120 Q CA 0.848 56.647 55.803 -0.006 0.000 0.890 120 Q CB 0.794 29.518 28.738 -0.023 0.000 1.210 120 Q HN 0.501 nan 8.270 nan 0.000 0.410 121 K N 3.909 124.311 120.400 0.004 0.000 2.425 121 K HA 0.387 4.709 4.320 0.003 0.000 0.259 121 K C -1.539 175.078 176.600 0.028 0.000 0.978 121 K CA -0.498 55.800 56.287 0.018 0.000 0.883 121 K CB 0.445 32.959 32.500 0.024 0.000 1.110 121 K HN 0.617 nan 8.250 nan 0.000 0.436 122 L N 2.924 124.169 121.223 0.037 0.000 2.397 122 L HA 0.305 4.647 4.340 0.003 0.000 0.271 122 L C 0.858 177.817 176.870 0.148 0.000 1.148 122 L CA 0.019 54.901 54.840 0.070 0.000 0.825 122 L CB 0.713 42.820 42.059 0.079 0.000 1.117 122 L HN 0.800 nan 8.230 nan 0.000 0.456 123 T N -2.340 112.373 114.554 0.266 0.000 2.860 123 T HA 0.060 4.411 4.350 0.003 0.000 0.299 123 T C 0.891 175.702 174.700 0.185 0.000 1.045 123 T CA -0.277 61.949 62.100 0.210 0.000 1.071 123 T CB 0.532 69.520 68.868 0.199 0.000 0.985 123 T HN 0.717 nan 8.240 nan 0.000 0.537 124 D N 0.463 120.944 120.400 0.134 0.000 2.158 124 D HA -0.173 4.468 4.640 0.003 0.000 0.197 124 D C 1.524 177.896 176.300 0.119 0.000 0.995 124 D CA 1.632 55.720 54.000 0.147 0.000 0.846 124 D CB -0.096 40.783 40.800 0.131 0.000 0.941 124 D HN 0.627 nan 8.370 nan 0.000 0.456 125 D N -1.137 119.296 120.400 0.054 0.000 2.117 125 D HA -0.144 4.498 4.640 0.003 0.000 0.197 125 D C 1.825 178.149 176.300 0.040 0.000 0.987 125 D CA 1.007 55.007 54.000 0.001 0.000 0.829 125 D CB -0.362 40.378 40.800 -0.101 0.000 0.961 125 D HN 0.523 nan 8.370 nan 0.000 0.460 126 H N 0.113 119.268 119.070 0.141 0.000 2.357 126 H HA -0.045 4.512 4.556 0.003 0.000 0.301 126 H C 2.344 177.772 175.328 0.166 0.000 1.082 126 H CA 0.739 56.888 56.048 0.168 0.000 1.342 126 H CB -0.010 29.828 29.762 0.126 0.000 1.389 126 H HN -0.079 nan 8.280 nan 0.000 0.511 127 V N 0.898 120.974 119.914 0.271 0.000 2.287 127 V HA -0.319 3.802 4.120 0.003 0.000 0.248 127 V C 2.142 178.401 176.094 0.276 0.000 1.053 127 V CA 1.974 64.418 62.300 0.240 0.000 1.027 127 V CB -0.566 31.400 31.823 0.237 0.000 0.646 127 V HN 0.490 nan 8.190 nan 0.000 0.447 128 Q N -1.209 118.717 119.800 0.209 0.000 2.096 128 Q HA -0.241 4.101 4.340 0.003 0.000 0.204 128 Q C 2.172 178.331 176.000 0.264 0.000 0.982 128 Q CA 2.201 58.092 55.803 0.147 0.000 0.850 128 Q CB -0.290 28.408 28.738 -0.068 0.000 0.901 128 Q HN 0.654 nan 8.270 nan 0.000 0.422 129 F N 0.607 120.481 119.950 -0.126 0.000 2.163 129 F HA -0.136 4.393 4.527 0.003 0.000 0.297 129 F C 1.656 177.384 175.800 -0.121 0.000 1.094 129 F CA 0.753 58.489 58.000 -0.441 0.000 1.290 129 F CB -0.149 38.619 39.000 -0.387 0.000 1.017 129 F HN -0.003 nan 8.300 nan 0.000 0.483 130 L N 0.283 121.461 121.223 -0.076 0.000 2.027 130 L HA -0.203 4.138 4.340 0.003 0.000 0.206 130 L C 2.481 179.292 176.870 -0.100 0.000 1.074 130 L CA 1.338 56.080 54.840 -0.165 0.000 0.745 130 L CB -1.535 40.507 42.059 -0.027 0.000 0.898 130 L HN 0.122 nan 8.230 nan 0.000 0.433 131 I N -1.522 119.095 120.570 0.078 0.000 2.315 131 I HA -0.296 3.875 4.170 0.003 0.000 0.248 131 I C 2.533 178.619 176.117 -0.051 0.000 1.117 131 I CA 0.984 62.354 61.300 0.117 0.000 1.404 131 I CB -1.376 36.837 38.000 0.355 0.000 1.071 131 I HN 0.256 nan 8.210 nan 0.000 0.419 132 Y N 2.349 122.527 120.300 -0.204 0.000 2.114 132 Y HA -0.318 4.234 4.550 0.003 0.000 0.282 132 Y C 2.723 178.389 175.900 -0.390 0.000 1.165 132 Y CA 2.085 59.816 58.100 -0.615 0.000 1.148 132 Y CB -0.431 37.799 38.460 -0.384 0.000 0.972 132 Y HN 0.243 nan 8.280 nan 0.000 0.504 133 Q N -0.185 119.377 119.800 -0.397 0.000 2.124 133 Q HA -0.155 4.186 4.340 0.003 0.000 0.202 133 Q C 2.346 178.138 176.000 -0.346 0.000 0.977 133 Q CA 1.967 57.522 55.803 -0.413 0.000 0.850 133 Q CB -0.189 28.299 28.738 -0.418 0.000 0.901 133 Q HN 0.585 nan 8.270 nan 0.000 0.429 134 I N 0.519 120.920 120.570 -0.282 0.000 2.179 134 I HA -0.305 3.866 4.170 0.003 0.000 0.242 134 I C 2.119 178.076 176.117 -0.266 0.000 1.088 134 I CA 1.171 62.337 61.300 -0.224 0.000 1.357 134 I CB -0.253 37.653 38.000 -0.156 0.000 1.051 134 I HN 0.191 nan 8.210 nan 0.000 0.409 135 L N 0.123 121.156 121.223 -0.317 0.000 2.131 135 L HA -0.187 4.155 4.340 0.003 0.000 0.210 135 L C 2.754 179.408 176.870 -0.360 0.000 1.092 135 L CA 1.152 55.802 54.840 -0.316 0.000 0.759 135 L CB -0.525 41.327 42.059 -0.344 0.000 0.903 135 L HN 0.224 nan 8.230 nan 0.000 0.435 136 R N 0.216 120.429 120.500 -0.478 0.000 2.075 136 R HA -0.112 4.230 4.340 0.003 0.000 0.232 136 R C 2.287 178.411 176.300 -0.293 0.000 1.126 136 R CA 1.383 57.255 56.100 -0.381 0.000 0.963 136 R CB -0.430 29.571 30.300 -0.499 0.000 0.858 136 R HN 0.348 nan 8.270 nan 0.000 0.435 137 G N 0.933 109.544 108.800 -0.316 0.000 2.422 137 G HA2 -0.218 3.744 3.960 0.003 0.000 0.218 137 G HA3 -0.218 3.744 3.960 0.003 0.000 0.218 137 G C 1.451 176.113 174.900 -0.397 0.000 1.146 137 G CA 0.470 45.304 45.100 -0.443 0.000 0.769 137 G HN 0.225 nan 8.290 nan 0.000 0.547 138 L N 0.094 121.104 121.223 -0.355 0.000 2.093 138 L HA -0.030 4.311 4.340 0.003 0.000 0.208 138 L C 2.826 179.418 176.870 -0.464 0.000 1.085 138 L CA 1.382 55.937 54.840 -0.476 0.000 0.755 138 L CB -0.294 41.475 42.059 -0.484 0.000 0.904 138 L HN 0.257 nan 8.230 nan 0.000 0.435 139 K N -0.238 120.000 120.400 -0.271 0.000 2.063 139 K HA -0.286 4.036 4.320 0.003 0.000 0.208 139 K C 2.266 178.813 176.600 -0.088 0.000 1.048 139 K CA 1.929 58.143 56.287 -0.121 0.000 0.928 139 K CB -0.312 32.152 32.500 -0.060 0.000 0.713 139 K HN 0.195 nan 8.250 nan 0.000 0.442 140 Y N 1.112 121.226 120.300 -0.309 0.000 2.133 140 Y HA -0.163 4.388 4.550 0.003 0.000 0.287 140 Y C 1.901 177.668 175.900 -0.221 0.000 1.134 140 Y CA 1.770 59.696 58.100 -0.291 0.000 1.133 140 Y CB -0.128 37.974 38.460 -0.598 0.000 0.987 140 Y HN 0.002 nan 8.280 nan 0.000 0.502 141 I N -0.315 120.152 120.570 -0.171 0.000 2.179 141 I HA -0.376 3.796 4.170 0.003 0.000 0.242 141 I C 2.248 178.329 176.117 -0.059 0.000 1.088 141 I CA 1.898 63.081 61.300 -0.195 0.000 1.357 141 I CB -0.608 37.258 38.000 -0.224 0.000 1.051 141 I HN 0.348 nan 8.210 nan 0.000 0.409 142 H N -0.271 118.741 119.070 -0.097 0.000 2.421 142 H HA -0.137 4.421 4.556 0.003 0.000 0.298 142 H C 2.493 177.780 175.328 -0.067 0.000 1.087 142 H CA 1.195 57.211 56.048 -0.053 0.000 1.330 142 H CB 0.051 29.801 29.762 -0.020 0.000 1.388 142 H HN 0.397 nan 8.280 nan 0.000 0.526 143 S N 0.561 116.269 115.700 0.013 0.000 2.447 143 S HA -0.031 4.441 4.470 0.003 0.000 0.233 143 S C 1.999 176.562 174.600 -0.062 0.000 1.006 143 S CA 0.596 58.774 58.200 -0.038 0.000 0.957 143 S CB 0.057 63.210 63.200 -0.078 0.000 0.773 143 S HN 0.398 nan 8.310 nan 0.000 0.507 144 A N 0.689 123.450 122.820 -0.098 0.000 2.307 144 A HA 0.335 4.656 4.320 0.003 0.000 0.218 144 A C 0.768 178.368 177.584 0.027 0.000 1.228 144 A CA 0.473 52.482 52.037 -0.047 0.000 0.857 144 A CB -0.616 18.306 19.000 -0.130 0.000 0.897 144 A HN 0.446 nan 8.150 nan 0.000 0.495 145 D N -1.435 118.977 120.400 0.019 0.000 2.907 145 D HA -0.143 4.498 4.640 0.003 0.000 0.226 145 D C -0.443 175.884 176.300 0.045 0.000 1.141 145 D CA 0.821 54.834 54.000 0.022 0.000 0.779 145 D CB -1.675 39.133 40.800 0.014 0.000 1.095 145 D HN 0.516 nan 8.370 nan 0.000 0.430 146 I N 0.742 121.347 120.570 0.058 0.000 2.412 146 I HA 0.416 4.587 4.170 0.003 0.000 0.296 146 I C 0.686 176.895 176.117 0.154 0.000 0.987 146 I CA -0.862 60.486 61.300 0.081 0.000 1.180 146 I CB 1.542 39.553 38.000 0.018 0.000 1.340 146 I HN -0.076 nan 8.210 nan 0.000 0.455 147 I N 4.940 125.599 120.570 0.148 0.000 2.404 147 I HA 0.204 4.376 4.170 0.003 0.000 0.293 147 I C 1.113 177.371 176.117 0.236 0.000 0.992 147 I CA -0.600 60.828 61.300 0.213 0.000 1.149 147 I CB 1.661 39.769 38.000 0.180 0.000 1.315 147 I HN 0.686 nan 8.210 nan 0.000 0.446 148 H N 6.839 126.040 119.070 0.217 0.000 2.270 148 H HA -0.052 4.506 4.556 0.002 0.000 0.299 148 H C 1.137 176.543 175.328 0.129 0.000 1.077 148 H CA 2.334 58.492 56.048 0.184 0.000 1.294 148 H CB 0.437 30.298 29.762 0.165 0.000 1.371 148 H HN 0.662 nan 8.280 nan 0.000 0.491 149 R N -1.260 119.450 120.500 0.349 0.000 3.606 149 R HA -0.185 4.157 4.340 0.003 0.000 0.439 149 R C -0.132 176.299 176.300 0.218 0.000 0.585 149 R CA 1.463 57.678 56.100 0.191 0.000 1.521 149 R CB -1.495 28.850 30.300 0.076 0.000 2.112 149 R HN 0.365 nan 8.270 nan 0.000 0.375 150 D N 0.515 121.182 120.400 0.445 0.000 2.908 150 D HA 0.268 4.909 4.640 0.003 0.000 0.361 150 D C -0.577 175.805 176.300 0.137 0.000 1.416 150 D CA -0.199 53.961 54.000 0.268 0.000 0.796 150 D CB 0.404 41.325 40.800 0.201 0.000 1.185 150 D HN 0.097 nan 8.370 nan 0.000 0.451 151 L N 2.022 123.173 121.223 -0.120 0.000 2.513 151 L HA 0.153 4.495 4.340 0.003 0.000 0.272 151 L C 0.431 177.177 176.870 -0.207 0.000 1.187 151 L CA 0.737 55.345 54.840 -0.387 0.000 0.895 151 L CB 0.185 42.056 42.059 -0.314 0.000 1.147 151 L HN 0.205 nan 8.230 nan 0.000 0.483 152 K N 2.939 123.156 120.400 -0.305 0.000 2.578 152 K HA 0.426 4.747 4.320 0.003 0.000 0.287 152 K C -2.779 173.568 176.600 -0.423 0.000 1.010 152 K CA -1.594 54.355 56.287 -0.563 0.000 0.889 152 K CB 1.284 33.497 32.500 -0.479 0.000 1.514 152 K HN -0.050 nan 8.250 nan 0.000 0.424 153 P HA -0.230 nan 4.420 nan 0.000 0.216 153 P C 1.289 178.508 177.300 -0.135 0.000 1.150 153 P CA 1.940 64.905 63.100 -0.226 0.000 0.843 153 P CB 0.068 31.679 31.700 -0.148 0.000 0.787 154 S N -1.953 113.671 115.700 -0.127 0.000 2.515 154 S HA -0.049 4.423 4.470 0.003 0.000 0.231 154 S C 1.471 176.041 174.600 -0.050 0.000 0.987 154 S CA 0.813 58.972 58.200 -0.068 0.000 0.936 154 S CB -1.315 61.853 63.200 -0.054 0.000 0.766 154 S HN 0.233 nan 8.310 nan 0.000 0.528 155 N N 0.390 119.051 118.700 -0.066 0.000 2.280 155 N HA 0.316 5.057 4.740 0.003 0.000 0.192 155 N C -0.848 174.652 175.510 -0.017 0.000 1.109 155 N CA -0.039 53.003 53.050 -0.014 0.000 0.855 155 N CB 0.222 38.714 38.487 0.009 0.000 0.974 155 N HN 0.359 nan 8.380 nan 0.000 0.482 156 L N 1.459 122.652 121.223 -0.051 0.000 2.295 156 L HA 0.517 4.858 4.340 0.003 0.000 0.281 156 L C -0.345 176.506 176.870 -0.032 0.000 1.018 156 L CA -0.736 54.074 54.840 -0.050 0.000 0.841 156 L CB 1.391 43.398 42.059 -0.086 0.000 1.218 156 L HN -0.053 nan 8.230 nan 0.000 0.424 157 A N 4.081 126.894 122.820 -0.011 0.000 2.331 157 A HA 0.737 5.058 4.320 0.003 0.000 0.283 157 A C -0.349 177.226 177.584 -0.015 0.000 1.142 157 A CA -0.324 51.712 52.037 -0.003 0.000 0.812 157 A CB 0.901 19.913 19.000 0.019 0.000 1.074 157 A HN 0.422 nan 8.150 nan 0.000 0.497 158 V N 3.815 123.723 119.914 -0.011 0.000 2.638 158 V HA 0.332 4.454 4.120 0.003 0.000 0.306 158 V C -0.396 175.701 176.094 0.006 0.000 1.052 158 V CA -0.977 61.315 62.300 -0.014 0.000 0.885 158 V CB 1.763 33.574 31.823 -0.020 0.000 0.999 158 V HN 1.107 nan 8.190 nan 0.000 0.424 159 N N 2.863 121.571 118.700 0.014 0.000 2.491 159 N HA 0.236 4.977 4.740 0.003 0.000 0.279 159 N C 0.893 176.426 175.510 0.038 0.000 1.236 159 N CA -0.472 52.595 53.050 0.028 0.000 0.982 159 N CB 0.416 38.921 38.487 0.030 0.000 1.194 159 N HN 0.750 nan 8.380 nan 0.000 0.582 160 E N -1.827 118.399 120.200 0.042 0.000 2.333 160 E HA -0.199 4.152 4.350 0.003 0.000 0.198 160 E C -0.040 176.599 176.600 0.065 0.000 1.007 160 E CA 0.951 57.379 56.400 0.046 0.000 0.845 160 E CB -0.293 29.431 29.700 0.041 0.000 0.766 160 E HN 0.597 nan 8.360 nan 0.000 0.507 161 D N 0.091 120.535 120.400 0.074 0.000 2.349 161 D HA -0.007 4.634 4.640 0.003 0.000 0.224 161 D C 0.179 176.584 176.300 0.174 0.000 1.029 161 D CA 0.189 54.251 54.000 0.104 0.000 0.879 161 D CB 0.124 40.977 40.800 0.088 0.000 0.906 161 D HN 0.225 nan 8.370 nan 0.000 0.528 162 C N 1.526 120.916 119.300 0.149 0.000 4.326 162 C HA -0.197 4.264 4.460 0.003 0.000 0.284 162 C C 0.220 175.280 174.990 0.117 0.000 1.419 162 C CA 0.208 59.339 59.018 0.187 0.000 1.920 162 C CB -2.301 25.660 27.740 0.368 0.000 1.306 162 C HN 0.349 nan 8.230 nan 0.000 0.786 163 E N 0.013 120.255 120.200 0.069 0.000 2.283 163 E HA 0.552 4.904 4.350 0.003 0.000 0.278 163 E C -0.119 176.428 176.600 -0.087 0.000 1.027 163 E CA -0.164 56.219 56.400 -0.027 0.000 0.843 163 E CB 1.253 30.966 29.700 0.022 0.000 1.062 163 E HN 0.582 nan 8.360 nan 0.000 0.401 164 L N 2.668 123.793 121.223 -0.162 0.000 2.346 164 L HA 0.508 4.849 4.340 0.003 0.000 0.274 164 L C -1.221 175.591 176.870 -0.096 0.000 1.007 164 L CA -0.522 54.238 54.840 -0.134 0.000 0.818 164 L CB 1.009 42.951 42.059 -0.194 0.000 1.284 164 L HN 0.416 nan 8.230 nan 0.000 0.424 165 K N 5.276 125.646 120.400 -0.049 0.000 2.422 165 K HA 0.523 4.845 4.320 0.003 0.000 0.251 165 K C -1.305 175.307 176.600 0.019 0.000 0.933 165 K CA -0.711 55.570 56.287 -0.011 0.000 0.798 165 K CB 2.612 35.128 32.500 0.026 0.000 1.238 165 K HN 0.504 nan 8.250 nan 0.000 0.428 166 I N 4.107 124.706 120.570 0.048 0.000 2.416 166 I HA 0.177 4.349 4.170 0.003 0.000 0.288 166 I C -0.054 176.243 176.117 0.300 0.000 1.051 166 I CA -0.460 60.917 61.300 0.128 0.000 1.375 166 I CB 0.295 38.362 38.000 0.111 0.000 1.407 166 I HN 0.257 nan 8.210 nan 0.000 0.516 167 L N 5.274 126.643 121.223 0.242 0.000 2.352 167 L HA 0.471 4.812 4.340 0.003 0.000 0.269 167 L C 0.136 177.108 176.870 0.170 0.000 1.034 167 L CA -0.755 54.190 54.840 0.174 0.000 0.806 167 L CB 0.979 43.080 42.059 0.070 0.000 1.244 167 L HN 0.606 nan 8.230 nan 0.000 0.447 168 D N 0.071 120.372 120.400 -0.167 0.000 3.041 168 D HA -0.197 4.444 4.640 0.003 0.000 0.220 168 D C -0.293 175.726 176.300 -0.468 0.000 1.157 168 D CA 0.931 54.780 54.000 -0.251 0.000 0.876 168 D CB -1.442 39.340 40.800 -0.031 0.000 1.107 168 D HN 0.400 nan 8.370 nan 0.000 0.422 169 F N -1.443 118.323 119.950 -0.306 0.000 2.450 169 F HA 0.482 5.010 4.527 0.002 0.000 0.339 169 F C 1.822 177.401 175.800 -0.368 0.000 1.146 169 F CA -0.153 57.474 58.000 -0.623 0.000 1.267 169 F CB 0.361 39.279 39.000 -0.137 0.000 1.178 169 F HN 0.007 nan 8.300 nan 0.000 0.585 170 G N 1.250 109.964 108.800 -0.142 0.000 2.196 170 G HA2 -0.276 3.686 3.960 0.003 0.000 0.268 170 G HA3 -0.276 3.686 3.960 0.003 0.000 0.268 170 G C -0.019 174.824 174.900 -0.094 0.000 0.975 170 G CA 0.484 45.570 45.100 -0.023 0.000 0.648 170 G HN 0.719 nan 8.290 nan 0.000 0.538 184 A N 1.662 124.223 122.820 -0.431 0.000 2.666 184 A HA 0.580 4.902 4.320 0.003 0.000 0.301 184 A C 1.500 178.790 177.584 -0.490 0.000 1.470 184 A CA 1.125 52.786 52.037 -0.626 0.000 1.159 184 A CB -0.660 17.634 19.000 -1.176 0.000 1.116 184 A HN 1.803 nan 8.150 nan 0.000 0.548 185 T N 1.452 115.901 114.554 -0.175 0.000 2.760 185 T HA -0.223 4.129 4.350 0.003 0.000 0.269 185 T C 1.879 176.634 174.700 0.092 0.000 1.047 185 T CA 1.751 63.866 62.100 0.024 0.000 1.139 185 T CB -0.266 68.614 68.868 0.020 0.000 0.855 185 T HN 0.532 nan 8.240 nan 0.000 0.471 186 R N -0.089 120.385 120.500 -0.043 0.000 2.193 186 R HA -0.051 4.290 4.340 0.003 0.000 0.229 186 R C 1.946 178.342 176.300 0.160 0.000 1.110 186 R CA 0.640 56.750 56.100 0.017 0.000 0.988 186 R CB -0.593 29.695 30.300 -0.020 0.000 0.871 186 R HN 0.712 nan 8.270 nan 0.000 0.458 187 W N 0.079 121.369 121.300 -0.016 0.000 2.425 187 W HA -0.078 4.583 4.660 0.002 0.000 0.277 187 W C 1.086 177.415 176.519 -0.317 0.000 1.231 187 W CA 0.329 57.540 57.345 -0.223 0.000 1.248 187 W CB -0.721 28.455 29.460 -0.473 0.000 1.117 187 W HN 0.149 nan 8.180 nan 0.000 0.568 188 Y N -0.837 119.695 120.300 0.387 0.000 2.467 188 Y HA 0.277 4.828 4.550 0.003 0.000 0.250 188 Y C 1.132 177.253 175.900 0.367 0.000 1.155 188 Y CA -0.626 57.686 58.100 0.354 0.000 1.249 188 Y CB -0.367 38.228 38.460 0.225 0.000 1.146 188 Y HN -0.407 nan 8.280 nan 0.000 0.524 189 R N 1.748 122.448 120.500 0.334 0.000 2.438 189 R HA 0.489 4.831 4.340 0.003 0.000 0.287 189 R C 0.173 176.465 176.300 -0.013 0.000 1.077 189 R CA -0.029 56.160 56.100 0.150 0.000 1.034 189 R CB 0.376 30.676 30.300 0.000 0.000 0.993 189 R HN 0.241 nan 8.270 nan 0.000 0.459 190 A N 6.560 129.283 122.820 -0.161 0.000 2.498 190 A HA 0.167 4.488 4.320 0.003 0.000 0.239 190 A C -1.481 175.725 177.584 -0.630 0.000 1.068 190 A CA -1.060 50.572 52.037 -0.674 0.000 0.766 190 A CB 0.023 18.856 19.000 -0.278 0.000 1.003 190 A HN 0.728 nan 8.150 nan 0.000 0.497 191 P HA -0.223 nan 4.420 nan 0.000 0.218 191 P C 1.068 178.199 177.300 -0.282 0.000 1.148 191 P CA 1.617 64.392 63.100 -0.542 0.000 0.822 191 P CB 0.030 31.362 31.700 -0.614 0.000 0.784 192 E N 0.414 120.489 120.200 -0.208 0.000 2.265 192 E HA -0.134 4.218 4.350 0.003 0.000 0.196 192 E C 2.064 178.708 176.600 0.073 0.000 0.996 192 E CA 0.939 57.346 56.400 0.010 0.000 0.832 192 E CB -1.077 28.772 29.700 0.248 0.000 0.756 192 E HN 0.327 nan 8.360 nan 0.000 0.491 193 I N 0.483 121.016 120.570 -0.063 0.000 2.406 193 I HA -0.152 4.020 4.170 0.003 0.000 0.249 193 I C 2.532 178.615 176.117 -0.057 0.000 1.122 193 I CA 0.572 61.818 61.300 -0.090 0.000 1.431 193 I CB -0.220 37.656 38.000 -0.206 0.000 1.087 193 I HN 0.006 nan 8.210 nan 0.000 0.424 194 M N 0.154 119.676 119.600 -0.130 0.000 2.213 194 M HA -0.150 4.332 4.480 0.003 0.000 0.263 194 M C 2.237 178.552 176.300 0.025 0.000 1.062 194 M CA 1.628 56.846 55.300 -0.137 0.000 1.105 194 M CB -0.799 31.670 32.600 -0.218 0.000 1.385 194 M HN 0.287 nan 8.290 nan 0.000 0.417 195 L N -0.529 120.697 121.223 0.005 0.000 2.554 195 L HA -0.019 4.323 4.340 0.003 0.000 0.226 195 L C 0.724 177.642 176.870 0.080 0.000 1.137 195 L CA 0.270 55.130 54.840 0.033 0.000 0.863 195 L CB -0.351 41.712 42.059 0.006 0.000 0.985 195 L HN 0.555 nan 8.230 nan 0.000 0.451 196 N N -1.117 117.648 118.700 0.109 0.000 2.818 196 N HA -0.226 4.516 4.740 0.003 0.000 0.250 196 N C -0.306 175.329 175.510 0.209 0.000 1.108 196 N CA -0.094 53.031 53.050 0.124 0.000 0.745 196 N CB -0.643 37.893 38.487 0.081 0.000 1.104 196 N HN 0.283 nan 8.380 nan 0.000 0.557 197 W N 1.768 123.089 121.300 0.036 0.000 2.303 197 W HA 0.204 4.865 4.660 0.002 0.000 0.318 197 W C 1.132 177.715 176.519 0.106 0.000 1.362 197 W CA -0.184 57.203 57.345 0.071 0.000 1.234 197 W CB 0.264 29.780 29.460 0.093 0.000 1.248 197 W HN 0.138 nan 8.180 nan 0.000 0.546 198 M N 4.528 124.032 119.600 -0.160 0.000 2.558 198 M HA -0.037 4.445 4.480 0.003 0.000 0.255 198 M C 0.272 176.001 176.300 -0.951 0.000 1.113 198 M CA 0.913 55.950 55.300 -0.439 0.000 1.097 198 M CB -0.951 31.359 32.600 -0.483 0.000 1.426 198 M HN 0.519 nan 8.290 nan 0.000 0.488 199 H N -0.960 117.434 119.070 -1.128 0.000 2.488 199 H HA 0.162 4.720 4.556 0.002 0.000 0.294 199 H C -0.280 174.103 175.328 -1.574 0.000 1.088 199 H CA -0.643 54.650 56.048 -1.257 0.000 1.086 199 H CB -0.647 28.545 29.762 -0.950 0.000 1.569 199 H HN 0.236 nan 8.280 nan 0.000 0.548 200 Y N 0.393 120.074 120.300 -1.032 0.000 2.607 200 Y HA 0.082 4.633 4.550 0.002 0.000 0.348 200 Y C 0.427 176.163 175.900 -0.273 0.000 1.261 200 Y CA -1.324 56.478 58.100 -0.497 0.000 1.480 200 Y CB 0.422 38.799 38.460 -0.138 0.000 1.358 200 Y HN 0.233 nan 8.280 nan 0.000 0.630 201 N N -0.223 118.507 118.700 0.051 0.000 2.813 201 N HA 0.244 4.986 4.740 0.003 0.000 0.320 201 N C 0.129 175.683 175.510 0.073 0.000 1.315 201 N CA -0.834 52.209 53.050 -0.011 0.000 0.871 201 N CB 0.654 39.142 38.487 0.002 0.000 1.241 201 N HN 0.751 nan 8.380 nan 0.000 0.602 202 Q N -1.214 118.544 119.800 -0.071 0.000 2.291 202 Q HA -0.110 4.232 4.340 0.003 0.000 0.206 202 Q C 1.079 177.030 176.000 -0.082 0.000 0.976 202 Q CA 1.746 57.400 55.803 -0.248 0.000 0.875 202 Q CB -0.438 27.890 28.738 -0.683 0.000 0.927 202 Q HN 0.885 nan 8.270 nan 0.000 0.450 203 T N -2.541 112.045 114.554 0.054 0.000 3.098 203 T HA -0.037 4.314 4.350 0.003 0.000 0.266 203 T C 1.790 176.632 174.700 0.236 0.000 1.145 203 T CA 0.448 62.648 62.100 0.166 0.000 1.092 203 T CB -0.248 68.725 68.868 0.174 0.000 0.908 203 T HN 0.009 nan 8.240 nan 0.000 0.526 204 V N 2.400 122.442 119.914 0.214 0.000 2.317 204 V HA -0.250 3.872 4.120 0.003 0.000 0.251 204 V C 2.457 178.709 176.094 0.263 0.000 1.065 204 V CA 2.431 64.855 62.300 0.206 0.000 1.049 204 V CB -0.570 31.331 31.823 0.130 0.000 0.651 204 V HN 0.554 nan 8.190 nan 0.000 0.450 205 D N -0.749 119.812 120.400 0.268 0.000 2.183 205 D HA -0.050 4.591 4.640 0.003 0.000 0.203 205 D C 2.059 178.504 176.300 0.241 0.000 0.969 205 D CA 0.757 54.918 54.000 0.269 0.000 0.842 205 D CB -0.081 40.933 40.800 0.356 0.000 0.957 205 D HN 0.313 nan 8.370 nan 0.000 0.484 206 I N 0.398 121.128 120.570 0.267 0.000 2.315 206 I HA -0.206 3.965 4.170 0.003 0.000 0.248 206 I C 2.375 178.623 176.117 0.219 0.000 1.117 206 I CA 0.651 62.078 61.300 0.211 0.000 1.404 206 I CB -0.958 37.163 38.000 0.202 0.000 1.071 206 I HN 0.265 nan 8.210 nan 0.000 0.419 207 W N 2.278 123.658 121.300 0.134 0.000 2.317 207 W HA -0.274 4.389 4.660 0.005 0.000 0.318 207 W C 2.569 179.192 176.519 0.174 0.000 1.227 207 W CA 2.106 59.541 57.345 0.151 0.000 1.269 207 W CB -0.321 29.221 29.460 0.138 0.000 1.155 207 W HN 0.111 nan 8.180 nan 0.000 0.484 208 S N 0.668 116.591 115.700 0.372 0.000 2.370 208 S HA -0.197 4.275 4.470 0.003 0.000 0.226 208 S C 1.826 176.512 174.600 0.145 0.000 1.033 208 S CA 1.732 60.112 58.200 0.300 0.000 1.011 208 S CB -0.822 62.532 63.200 0.256 0.000 0.852 208 S HN 0.142 nan 8.310 nan 0.000 0.457 209 V N 1.757 121.720 119.914 0.081 0.000 2.343 209 V HA -0.164 3.957 4.120 0.003 0.000 0.247 209 V C 2.630 178.719 176.094 -0.008 0.000 1.051 209 V CA 1.932 64.248 62.300 0.026 0.000 1.036 209 V CB -1.540 30.296 31.823 0.021 0.000 0.654 209 V HN 0.594 nan 8.190 nan 0.000 0.451 210 G N -1.159 107.601 108.800 -0.065 0.000 2.418 210 G HA2 -0.267 3.695 3.960 0.003 0.000 0.217 210 G HA3 -0.267 3.695 3.960 0.003 0.000 0.217 210 G C 1.729 176.527 174.900 -0.170 0.000 1.158 210 G CA 1.336 46.339 45.100 -0.162 0.000 0.771 210 G HN 0.543 nan 8.290 nan 0.000 0.545 211 C N 0.271 119.493 119.300 -0.129 0.000 2.429 211 C HA 0.060 4.522 4.460 0.003 0.000 0.277 211 C C 2.838 177.896 174.990 0.113 0.000 1.262 211 C CA 0.460 59.468 59.018 -0.016 0.000 1.733 211 C CB -0.995 26.848 27.740 0.172 0.000 2.010 211 C HN 0.471 nan 8.230 nan 0.000 0.483 212 I N 0.540 121.214 120.570 0.174 0.000 2.179 212 I HA -0.287 3.885 4.170 0.003 0.000 0.242 212 I C 2.675 178.819 176.117 0.045 0.000 1.088 212 I CA 1.807 63.185 61.300 0.129 0.000 1.357 212 I CB -0.466 37.551 38.000 0.029 0.000 1.051 212 I HN 0.369 nan 8.210 nan 0.000 0.409 213 M N 0.798 120.396 119.600 -0.005 0.000 2.080 213 M HA -0.241 4.240 4.480 0.003 0.000 0.260 213 M C 2.449 178.695 176.300 -0.091 0.000 1.068 213 M CA 2.280 57.558 55.300 -0.036 0.000 1.109 213 M CB -0.174 32.388 32.600 -0.063 0.000 1.342 213 M HN 0.261 nan 8.290 nan 0.000 0.405 214 A N 0.142 122.869 122.820 -0.155 0.000 1.892 214 A HA -0.288 4.033 4.320 0.003 0.000 0.218 214 A C 1.952 179.522 177.584 -0.024 0.000 1.188 214 A CA 2.296 54.236 52.037 -0.162 0.000 0.631 214 A CB -1.083 17.834 19.000 -0.139 0.000 0.822 214 A HN 0.754 nan 8.150 nan 0.000 0.447 215 E N -0.270 119.929 120.200 -0.000 0.000 2.077 215 E HA -0.149 4.202 4.350 0.003 0.000 0.193 215 E C 1.916 178.539 176.600 0.037 0.000 0.989 215 E CA 1.096 57.516 56.400 0.032 0.000 0.800 215 E CB -0.212 29.552 29.700 0.107 0.000 0.746 215 E HN 0.647 nan 8.360 nan 0.000 0.452 216 L N 0.414 121.659 121.223 0.037 0.000 2.141 216 L HA -0.161 4.181 4.340 0.003 0.000 0.209 216 L C 2.450 179.346 176.870 0.043 0.000 1.094 216 L CA 0.681 55.547 54.840 0.043 0.000 0.763 216 L CB -0.286 41.804 42.059 0.052 0.000 0.908 216 L HN 0.263 nan 8.230 nan 0.000 0.437 217 L N -0.644 120.595 121.223 0.026 0.000 2.131 217 L HA -0.114 4.227 4.340 0.003 0.000 0.206 217 L C 2.562 179.462 176.870 0.049 0.000 1.087 217 L CA 1.729 56.589 54.840 0.032 0.000 0.767 217 L CB -0.511 41.537 42.059 -0.019 0.000 0.917 217 L HN 0.420 nan 8.230 nan 0.000 0.441 218 T N -4.990 109.593 114.554 0.049 0.000 2.990 218 T HA 0.226 4.577 4.350 0.003 0.000 0.250 218 T C 1.476 176.183 174.700 0.012 0.000 1.041 218 T CA 0.502 62.625 62.100 0.039 0.000 1.010 218 T CB 0.775 69.668 68.868 0.041 0.000 1.003 218 T HN 0.373 nan 8.240 nan 0.000 0.499 219 G N 2.591 111.400 108.800 0.015 0.000 2.155 219 G HA2 -0.283 3.678 3.960 0.003 0.000 0.257 219 G HA3 -0.283 3.678 3.960 0.003 0.000 0.257 219 G C 0.059 174.955 174.900 -0.007 0.000 0.983 219 G CA 0.401 45.507 45.100 0.010 0.000 0.676 219 G HN 1.032 nan 8.290 nan 0.000 0.528 220 R N -1.116 119.367 120.500 -0.029 0.000 2.771 220 R HA 0.676 5.017 4.340 0.003 0.000 0.274 220 R C -0.416 175.821 176.300 -0.105 0.000 0.987 220 R CA -0.455 55.602 56.100 -0.071 0.000 0.908 220 R CB 0.599 30.836 30.300 -0.105 0.000 1.213 220 R HN 0.032 nan 8.270 nan 0.000 0.468 221 T N 2.956 117.410 114.554 -0.167 0.000 2.867 221 T HA -0.012 4.340 4.350 0.003 0.000 0.297 221 T C 1.238 175.728 174.700 -0.351 0.000 0.989 221 T CA -0.317 61.624 62.100 -0.264 0.000 1.159 221 T CB 0.574 69.114 68.868 -0.547 0.000 0.928 221 T HN 0.519 nan 8.240 nan 0.000 0.538 222 L N 3.225 124.215 121.223 -0.389 0.000 2.017 222 L HA 0.186 4.528 4.340 0.003 0.000 0.208 222 L C 0.396 176.792 176.870 -0.789 0.000 1.073 222 L CA 1.701 56.155 54.840 -0.644 0.000 0.745 222 L CB -0.214 41.350 42.059 -0.825 0.000 0.894 222 L HN 0.700 nan 8.230 nan 0.000 0.432 223 F N 0.929 120.739 119.950 -0.234 0.000 2.550 223 F HA 0.369 4.898 4.527 0.004 0.000 0.348 223 F C -2.022 173.523 175.800 -0.425 0.000 1.219 223 F CA -1.717 56.155 58.000 -0.213 0.000 1.203 223 F CB 0.595 39.572 39.000 -0.038 0.000 1.436 223 F HN -0.012 nan 8.300 nan 0.000 0.541 224 P HA 0.099 nan 4.420 nan 0.000 0.230 224 P C 0.550 177.644 177.300 -0.344 0.000 1.791 224 P CA 0.254 62.754 63.100 -1.001 0.000 1.020 224 P CB 0.211 31.402 31.700 -0.848 0.000 1.977 225 G N 1.205 109.994 108.800 -0.019 0.000 2.441 225 G HA2 0.214 4.176 3.960 0.003 0.000 0.243 225 G HA3 0.214 4.176 3.960 0.003 0.000 0.243 225 G C 1.148 176.223 174.900 0.293 0.000 1.281 225 G CA -0.143 45.058 45.100 0.167 0.000 0.854 225 G HN 0.335 nan 8.290 nan 0.000 0.560 226 T N -1.714 112.950 114.554 0.183 0.000 3.057 226 T HA 0.208 4.560 4.350 0.003 0.000 0.254 226 T C 0.442 175.229 174.700 0.145 0.000 1.094 226 T CA 0.906 63.110 62.100 0.173 0.000 1.088 226 T CB -0.130 68.806 68.868 0.113 0.000 0.934 226 T HN 0.702 nan 8.240 nan 0.000 0.497 227 D N -1.927 118.556 120.400 0.139 0.000 2.779 227 D HA 0.214 4.856 4.640 0.003 0.000 0.331 227 D C 0.519 176.917 176.300 0.164 0.000 1.331 227 D CA -0.891 53.196 54.000 0.145 0.000 0.866 227 D CB 0.008 40.868 40.800 0.100 0.000 1.409 227 D HN -0.046 nan 8.370 nan 0.000 0.486 228 H N -0.788 118.286 119.070 0.007 0.000 2.352 228 H HA -0.065 4.493 4.556 0.002 0.000 0.299 228 H C 1.422 176.734 175.328 -0.027 0.000 1.097 228 H CA 1.231 57.269 56.048 -0.016 0.000 1.311 228 H CB 0.205 29.939 29.762 -0.047 0.000 1.377 228 H HN 0.267 nan 8.280 nan 0.000 0.504 229 I N 0.755 121.375 120.570 0.082 0.000 2.233 229 I HA -0.202 3.970 4.170 0.003 0.000 0.243 229 I C 2.273 178.440 176.117 0.084 0.000 1.093 229 I CA 1.160 62.478 61.300 0.029 0.000 1.380 229 I CB -1.097 36.891 38.000 -0.020 0.000 1.067 229 I HN 0.210 nan 8.210 nan 0.000 0.413 230 D N 0.452 120.899 120.400 0.079 0.000 2.149 230 D HA -0.269 4.373 4.640 0.003 0.000 0.198 230 D C 2.158 178.495 176.300 0.061 0.000 0.990 230 D CA 1.359 55.404 54.000 0.075 0.000 0.839 230 D CB 0.127 40.972 40.800 0.076 0.000 0.948 230 D HN 0.208 nan 8.370 nan 0.000 0.460 231 Q N -0.056 119.776 119.800 0.053 0.000 2.050 231 Q HA -0.057 4.284 4.340 0.003 0.000 0.202 231 Q C 2.263 178.236 176.000 -0.045 0.000 0.980 231 Q CA 1.183 57.000 55.803 0.022 0.000 0.840 231 Q CB -0.533 28.204 28.738 -0.001 0.000 0.898 231 Q HN 0.401 nan 8.270 nan 0.000 0.424 232 L N 0.170 121.372 121.223 -0.035 0.000 2.013 232 L HA -0.280 4.062 4.340 0.003 0.000 0.212 232 L C 2.316 179.175 176.870 -0.018 0.000 1.073 232 L CA 1.815 56.632 54.840 -0.037 0.000 0.753 232 L CB -0.347 41.748 42.059 0.059 0.000 0.890 232 L HN 0.304 nan 8.230 nan 0.000 0.432 233 K N -0.298 120.125 120.400 0.037 0.000 2.057 233 K HA -0.178 4.144 4.320 0.003 0.000 0.207 233 K C 2.040 178.649 176.600 0.015 0.000 1.049 233 K CA 1.138 57.445 56.287 0.033 0.000 0.931 233 K CB -0.203 32.332 32.500 0.057 0.000 0.714 233 K HN 0.281 nan 8.250 nan 0.000 0.440 234 L N 0.856 122.092 121.223 0.022 0.000 2.046 234 L HA -0.194 4.148 4.340 0.003 0.000 0.208 234 L C 2.402 179.298 176.870 0.044 0.000 1.077 234 L CA 1.124 56.013 54.840 0.081 0.000 0.747 234 L CB -0.448 41.698 42.059 0.146 0.000 0.896 234 L HN 0.165 nan 8.230 nan 0.000 0.432 235 I N -0.677 119.732 120.570 -0.268 0.000 2.127 235 I HA -0.317 3.855 4.170 0.003 0.000 0.241 235 I C 2.329 178.391 176.117 -0.092 0.000 1.075 235 I CA 1.104 62.069 61.300 -0.558 0.000 1.334 235 I CB -0.252 37.420 38.000 -0.547 0.000 1.040 235 I HN 0.187 nan 8.210 nan 0.000 0.405 236 L N 1.003 122.195 121.223 -0.050 0.000 2.131 236 L HA -0.188 4.154 4.340 0.003 0.000 0.210 236 L C 2.580 179.479 176.870 0.048 0.000 1.092 236 L CA 1.803 56.648 54.840 0.009 0.000 0.759 236 L CB -1.200 40.849 42.059 -0.016 0.000 0.903 236 L HN 0.365 nan 8.230 nan 0.000 0.435 237 R N -0.832 119.700 120.500 0.053 0.000 2.115 237 R HA -0.149 4.193 4.340 0.003 0.000 0.230 237 R C 2.000 178.350 176.300 0.083 0.000 1.111 237 R CA 1.362 57.496 56.100 0.056 0.000 0.976 237 R CB -1.060 29.266 30.300 0.043 0.000 0.870 237 R HN 0.267 nan 8.270 nan 0.000 0.445 238 L N 0.680 121.993 121.223 0.149 0.000 2.049 238 L HA 0.054 4.396 4.340 0.003 0.000 0.203 238 L C 1.997 179.003 176.870 0.227 0.000 1.074 238 L CA 1.492 56.422 54.840 0.150 0.000 0.749 238 L CB -0.008 42.196 42.059 0.241 0.000 0.907 238 L HN 0.207 nan 8.230 nan 0.000 0.439 239 V N -2.232 117.846 119.914 0.272 0.000 3.650 239 V HA 0.562 4.684 4.120 0.003 0.000 0.271 239 V C 0.909 177.122 176.094 0.198 0.000 1.281 239 V CA 0.131 62.626 62.300 0.324 0.000 1.120 239 V CB -1.212 30.846 31.823 0.392 0.000 0.856 239 V HN 0.655 nan 8.190 nan 0.000 0.443 240 G N 1.097 109.976 108.800 0.133 0.000 2.705 240 G HA2 -0.048 3.913 3.960 0.003 0.000 0.686 240 G HA3 -0.048 3.913 3.960 0.003 0.000 0.686 240 G C -0.245 174.682 174.900 0.044 0.000 1.285 240 G CA -0.318 44.828 45.100 0.077 0.000 0.800 240 G HN 1.289 nan 8.290 nan 0.000 0.611 241 T N 0.443 115.005 114.554 0.013 0.000 2.856 241 T HA 0.542 4.894 4.350 0.003 0.000 0.306 241 T C -1.982 172.711 174.700 -0.011 0.000 1.062 241 T CA -0.590 61.501 62.100 -0.014 0.000 1.083 241 T CB 0.916 69.763 68.868 -0.035 0.000 0.984 241 T HN 0.543 nan 8.240 nan 0.000 0.542 242 P HA 0.246 nan 4.420 nan 0.000 0.264 242 P C 0.644 177.930 177.300 -0.023 0.000 1.183 242 P CA 0.097 63.179 63.100 -0.030 0.000 0.763 242 P CB 0.044 31.712 31.700 -0.053 0.000 0.807 243 G N 1.702 110.493 108.800 -0.015 0.000 2.616 243 G HA2 0.336 4.297 3.960 0.003 0.000 0.268 243 G HA3 0.336 4.297 3.960 0.003 0.000 0.268 243 G C 1.142 176.029 174.900 -0.021 0.000 1.213 243 G CA -0.009 45.083 45.100 -0.013 0.000 0.926 243 G HN 0.481 nan 8.290 nan 0.000 0.523 244 A N -0.885 121.924 122.820 -0.018 0.000 1.940 244 A HA -0.082 4.240 4.320 0.003 0.000 0.219 244 A C 2.068 179.638 177.584 -0.023 0.000 1.176 244 A CA 2.134 54.159 52.037 -0.020 0.000 0.631 244 A CB -0.557 18.435 19.000 -0.015 0.000 0.814 244 A HN 0.795 nan 8.150 nan 0.000 0.446 245 E N -0.662 119.527 120.200 -0.019 0.000 2.077 245 E HA -0.205 4.146 4.350 0.003 0.000 0.193 245 E C 1.901 178.481 176.600 -0.033 0.000 0.989 245 E CA 1.427 57.816 56.400 -0.019 0.000 0.800 245 E CB -0.190 29.504 29.700 -0.010 0.000 0.746 245 E HN 0.450 nan 8.360 nan 0.000 0.452 246 L N 0.927 122.125 121.223 -0.041 0.000 2.056 246 L HA -0.090 4.252 4.340 0.003 0.000 0.207 246 L C 2.161 178.977 176.870 -0.091 0.000 1.078 246 L CA 1.376 56.174 54.840 -0.071 0.000 0.749 246 L CB -0.456 41.563 42.059 -0.067 0.000 0.901 246 L HN 0.228 nan 8.230 nan 0.000 0.433 247 L N -0.502 120.679 121.223 -0.069 0.000 2.079 247 L HA -0.275 4.066 4.340 0.003 0.000 0.210 247 L C 2.504 179.334 176.870 -0.067 0.000 1.081 247 L CA 1.512 56.311 54.840 -0.069 0.000 0.752 247 L CB -0.548 41.482 42.059 -0.049 0.000 0.896 247 L HN 0.271 nan 8.230 nan 0.000 0.433 248 K N 0.060 120.428 120.400 -0.053 0.000 2.280 248 K HA -0.168 4.153 4.320 0.003 0.000 0.202 248 K C 1.657 178.224 176.600 -0.054 0.000 1.047 248 K CA 1.057 57.319 56.287 -0.043 0.000 0.942 248 K CB 0.010 32.492 32.500 -0.030 0.000 0.739 248 K HN 0.331 nan 8.250 nan 0.000 0.457 249 K N 0.368 120.716 120.400 -0.087 0.000 2.404 249 K HA 0.150 4.472 4.320 0.003 0.000 0.194 249 K C 0.094 176.588 176.600 -0.176 0.000 1.023 249 K CA 0.131 56.349 56.287 -0.114 0.000 1.094 249 K CB 0.428 32.840 32.500 -0.146 0.000 0.841 249 K HN 0.073 nan 8.250 nan 0.000 0.523 250 I N 1.187 121.662 120.570 -0.158 0.000 2.297 250 I HA 0.012 4.184 4.170 0.003 0.000 0.291 250 I C 1.384 177.457 176.117 -0.072 0.000 1.033 250 I CA -0.200 60.998 61.300 -0.170 0.000 1.253 250 I CB 1.587 39.498 38.000 -0.148 0.000 1.396 250 I HN 0.017 nan 8.210 nan 0.000 0.476 251 S N 3.934 119.617 115.700 -0.028 0.000 2.368 251 S HA -0.116 4.356 4.470 0.003 0.000 0.224 251 S C 1.276 175.891 174.600 0.026 0.000 1.029 251 S CA 0.782 58.998 58.200 0.026 0.000 0.988 251 S CB 0.105 63.358 63.200 0.088 0.000 0.838 251 S HN 0.678 nan 8.310 nan 0.000 0.462 252 S N 1.206 116.924 115.700 0.030 0.000 2.481 252 S HA 0.090 4.562 4.470 0.003 0.000 0.282 252 S C 0.858 175.471 174.600 0.021 0.000 1.243 252 S CA -0.122 58.099 58.200 0.036 0.000 1.078 252 S CB 0.757 63.984 63.200 0.045 0.000 0.916 252 S HN 0.535 nan 8.310 nan 0.000 0.495 253 E N 4.212 124.426 120.200 0.023 0.000 2.051 253 E HA -0.142 4.209 4.350 0.003 0.000 0.192 253 E C 2.129 178.746 176.600 0.028 0.000 0.991 253 E CA 2.119 58.531 56.400 0.020 0.000 0.799 253 E CB -0.375 29.336 29.700 0.019 0.000 0.748 253 E HN 0.840 nan 8.360 nan 0.000 0.449 254 S N 0.198 115.916 115.700 0.031 0.000 2.370 254 S HA -0.189 4.282 4.470 0.003 0.000 0.226 254 S C 2.267 176.902 174.600 0.060 0.000 1.033 254 S CA 1.305 59.528 58.200 0.038 0.000 1.011 254 S CB -0.732 62.483 63.200 0.024 0.000 0.852 254 S HN 0.376 nan 8.310 nan 0.000 0.457 255 A N 1.993 124.842 122.820 0.049 0.000 1.902 255 A HA -0.001 4.320 4.320 0.003 0.000 0.217 255 A C 2.416 180.048 177.584 0.080 0.000 1.181 255 A CA 1.372 53.448 52.037 0.065 0.000 0.623 255 A CB -0.608 18.409 19.000 0.029 0.000 0.818 255 A HN 0.549 nan 8.150 nan 0.000 0.443 256 R N -0.594 119.929 120.500 0.038 0.000 2.073 256 R HA -0.063 4.279 4.340 0.003 0.000 0.229 256 R C 2.038 178.353 176.300 0.025 0.000 1.120 256 R CA 1.377 57.486 56.100 0.016 0.000 0.967 256 R CB -0.387 29.910 30.300 -0.005 0.000 0.862 256 R HN 0.705 nan 8.270 nan 0.000 0.436 257 N N -0.487 118.239 118.700 0.043 0.000 2.094 257 N HA -0.261 4.480 4.740 0.003 0.000 0.191 257 N C 1.592 177.139 175.510 0.061 0.000 1.023 257 N CA 1.503 54.579 53.050 0.044 0.000 0.857 257 N CB -0.167 38.352 38.487 0.054 0.000 1.013 257 N HN 0.197 nan 8.380 nan 0.000 0.426 258 Y N 1.581 121.873 120.300 -0.015 0.000 2.133 258 Y HA -0.082 4.469 4.550 0.001 0.000 0.287 258 Y C 2.029 177.918 175.900 -0.019 0.000 1.134 258 Y CA 1.241 59.333 58.100 -0.014 0.000 1.133 258 Y CB -0.398 38.055 38.460 -0.012 0.000 0.987 258 Y HN -0.017 nan 8.280 nan 0.000 0.502 259 I N 0.408 120.926 120.570 -0.086 0.000 2.127 259 I HA -0.381 3.791 4.170 0.003 0.000 0.241 259 I C 2.312 178.323 176.117 -0.178 0.000 1.075 259 I CA 1.935 63.135 61.300 -0.166 0.000 1.334 259 I CB -0.523 37.452 38.000 -0.042 0.000 1.040 259 I HN 0.322 nan 8.210 nan 0.000 0.405 260 Q N -0.192 119.545 119.800 -0.106 0.000 2.436 260 Q HA -0.080 4.262 4.340 0.003 0.000 0.209 260 Q C 2.098 178.038 176.000 -0.099 0.000 0.965 260 Q CA 0.972 56.724 55.803 -0.085 0.000 0.910 260 Q CB 0.009 28.717 28.738 -0.050 0.000 0.980 260 Q HN 0.420 nan 8.270 nan 0.000 0.491 261 S N 0.206 115.823 115.700 -0.138 0.000 2.528 261 S HA 0.110 4.582 4.470 0.003 0.000 0.219 261 S C 0.731 175.225 174.600 -0.178 0.000 0.985 261 S CA 0.008 58.129 58.200 -0.132 0.000 0.914 261 S CB 0.217 63.355 63.200 -0.104 0.000 0.776 261 S HN 0.240 nan 8.310 nan 0.000 0.526 262 L N 2.055 123.123 121.223 -0.257 0.000 2.436 262 L HA 0.177 4.519 4.340 0.003 0.000 0.265 262 L C 0.517 177.310 176.870 -0.128 0.000 1.168 262 L CA -0.288 54.416 54.840 -0.228 0.000 0.815 262 L CB 0.203 42.089 42.059 -0.288 0.000 1.109 262 L HN -0.003 nan 8.230 nan 0.000 0.462 263 T N 1.877 116.376 114.554 -0.093 0.000 2.902 263 T HA 0.083 4.435 4.350 0.003 0.000 0.301 263 T C 0.065 174.732 174.700 -0.054 0.000 1.012 263 T CA -0.416 61.649 62.100 -0.060 0.000 1.151 263 T CB 0.520 69.363 68.868 -0.042 0.000 0.946 263 T HN 0.524 nan 8.240 nan 0.000 0.542 264 Q N 3.399 123.173 119.800 -0.043 0.000 2.337 264 Q HA 0.462 4.804 4.340 0.003 0.000 0.270 264 Q C -0.673 175.315 176.000 -0.020 0.000 1.002 264 Q CA 0.238 56.020 55.803 -0.034 0.000 0.888 264 Q CB 0.447 29.169 28.738 -0.027 0.000 1.222 264 Q HN 0.582 nan 8.270 nan 0.000 0.400 265 M N 3.816 123.409 119.600 -0.011 0.000 2.395 265 M HA 0.519 5.001 4.480 0.003 0.000 0.307 265 M C -2.367 173.943 176.300 0.018 0.000 1.091 265 M CA -2.310 52.992 55.300 0.003 0.000 0.919 265 M CB 2.665 35.269 32.600 0.007 0.000 1.662 265 M HN 0.669 nan 8.290 nan 0.000 0.440 266 P HA 0.138 nan 4.420 nan 0.000 0.276 266 P C -1.315 176.024 177.300 0.065 0.000 1.244 266 P CA -0.482 62.640 63.100 0.038 0.000 0.801 266 P CB 0.680 32.399 31.700 0.032 0.000 1.006 267 K N 2.639 123.090 120.400 0.086 0.000 2.451 267 K HA 0.107 4.429 4.320 0.003 0.000 0.280 267 K C 0.390 177.082 176.600 0.154 0.000 1.020 267 K CA 0.001 56.375 56.287 0.145 0.000 1.008 267 K CB 0.043 32.626 32.500 0.138 0.000 0.917 267 K HN 0.412 nan 8.250 nan 0.000 0.478 268 M N 2.527 122.246 119.600 0.198 0.000 2.163 268 M HA 0.030 4.512 4.480 0.003 0.000 0.305 268 M C 0.627 177.079 176.300 0.253 0.000 1.166 268 M CA -0.373 55.019 55.300 0.152 0.000 1.132 268 M CB 0.313 32.944 32.600 0.052 0.000 1.413 268 M HN 0.559 nan 8.290 nan 0.000 0.478 269 N N 0.809 119.610 118.700 0.168 0.000 2.401 269 N HA 0.086 4.828 4.740 0.003 0.000 0.255 269 N C 0.010 175.679 175.510 0.265 0.000 1.110 269 N CA 0.110 53.280 53.050 0.200 0.000 0.949 269 N CB 0.337 38.886 38.487 0.103 0.000 1.110 269 N HN 0.427 nan 8.380 nan 0.000 0.490 270 F N 2.489 122.482 119.950 0.072 0.000 2.171 270 F HA -0.069 4.459 4.527 0.002 0.000 0.300 270 F C 2.306 178.210 175.800 0.173 0.000 1.090 270 F CA 1.032 59.132 58.000 0.167 0.000 1.293 270 F CB -0.859 38.272 39.000 0.218 0.000 1.013 270 F HN 0.662 nan 8.300 nan 0.000 0.486 271 A N -0.106 122.886 122.820 0.287 0.000 1.978 271 A HA -0.215 4.107 4.320 0.003 0.000 0.220 271 A C 2.198 179.844 177.584 0.103 0.000 1.170 271 A CA 1.994 54.133 52.037 0.169 0.000 0.636 271 A CB -0.637 18.430 19.000 0.112 0.000 0.810 271 A HN 0.376 nan 8.150 nan 0.000 0.448 272 N N -0.376 118.363 118.700 0.065 0.000 2.305 272 N HA -0.041 4.700 4.740 0.003 0.000 0.179 272 N C 1.748 177.202 175.510 -0.092 0.000 1.019 272 N CA 1.373 54.420 53.050 -0.004 0.000 0.869 272 N CB -0.161 38.322 38.487 -0.007 0.000 1.000 272 N HN 0.251 nan 8.380 nan 0.000 0.431 273 V N 0.666 120.464 119.914 -0.194 0.000 2.343 273 V HA -0.150 3.972 4.120 0.003 0.000 0.247 273 V C 0.818 176.540 176.094 -0.620 0.000 1.051 273 V CA 1.376 63.379 62.300 -0.495 0.000 1.036 273 V CB -0.487 30.837 31.823 -0.833 0.000 0.654 273 V HN 0.136 nan 8.190 nan 0.000 0.451 274 F N 0.365 120.254 119.950 -0.102 0.000 2.916 274 F HA 0.313 4.842 4.527 0.002 0.000 0.294 274 F C 1.551 177.325 175.800 -0.044 0.000 1.189 274 F CA -0.967 56.981 58.000 -0.086 0.000 1.369 274 F CB -0.975 37.972 39.000 -0.089 0.000 0.961 274 F HN 0.070 nan 8.300 nan 0.000 0.508 275 I N -0.276 120.318 120.570 0.040 0.000 2.247 275 I HA -0.313 3.859 4.170 0.003 0.000 0.249 275 I C 2.135 178.281 176.117 0.048 0.000 1.027 275 I CA 1.855 63.174 61.300 0.032 0.000 1.316 275 I CB -1.599 36.397 38.000 -0.007 0.000 1.007 275 I HN 0.278 nan 8.210 nan 0.000 0.430 276 G N -0.510 108.322 108.800 0.053 0.000 3.159 276 G HA2 0.600 4.561 3.960 0.003 0.000 0.232 276 G HA3 0.600 4.561 3.960 0.003 0.000 0.232 276 G C 0.628 175.561 174.900 0.055 0.000 1.116 276 G CA 0.274 45.402 45.100 0.046 0.000 0.767 276 G HN 0.769 nan 8.290 nan 0.000 0.547 277 A N 0.499 123.362 122.820 0.071 0.000 2.332 277 A HA 0.443 4.765 4.320 0.003 0.000 0.258 277 A C 0.574 178.185 177.584 0.045 0.000 1.087 277 A CA -0.528 51.542 52.037 0.055 0.000 0.802 277 A CB 0.222 19.244 19.000 0.037 0.000 1.042 277 A HN 0.202 nan 8.150 nan 0.000 0.489 278 N N 0.962 119.691 118.700 0.049 0.000 2.301 278 N HA -0.000 4.741 4.740 0.003 0.000 0.267 278 N C -1.816 173.707 175.510 0.022 0.000 1.304 278 N CA -1.139 51.950 53.050 0.065 0.000 0.851 278 N CB 0.704 39.284 38.487 0.156 0.000 1.070 278 N HN 0.180 nan 8.380 nan 0.000 0.483 279 P HA -0.118 nan 4.420 nan 0.000 0.219 279 P C 1.389 178.698 177.300 0.016 0.000 1.146 279 P CA 0.477 63.593 63.100 0.027 0.000 0.808 279 P CB 0.334 32.056 31.700 0.037 0.000 0.779 280 L N -0.583 120.667 121.223 0.046 0.000 2.093 280 L HA -0.083 4.259 4.340 0.003 0.000 0.208 280 L C 2.369 179.116 176.870 -0.205 0.000 1.085 280 L CA 1.752 56.644 54.840 0.087 0.000 0.755 280 L CB -1.974 40.241 42.059 0.260 0.000 0.904 280 L HN -0.074 nan 8.230 nan 0.000 0.435 281 A N -1.029 121.516 122.820 -0.458 0.000 1.877 281 A HA -0.146 4.175 4.320 0.003 0.000 0.216 281 A C 2.395 179.681 177.584 -0.497 0.000 1.186 281 A CA 1.821 53.331 52.037 -0.878 0.000 0.620 281 A CB -0.869 17.739 19.000 -0.654 0.000 0.822 281 A HN 0.207 nan 8.150 nan 0.000 0.443 282 V N 0.541 120.301 119.914 -0.257 0.000 2.287 282 V HA -0.305 3.817 4.120 0.003 0.000 0.248 282 V C 2.326 178.366 176.094 -0.090 0.000 1.053 282 V CA 2.600 64.829 62.300 -0.118 0.000 1.027 282 V CB -0.914 30.935 31.823 0.044 0.000 0.646 282 V HN 0.751 nan 8.190 nan 0.000 0.447 283 D N -0.382 119.968 120.400 -0.083 0.000 2.097 283 D HA -0.201 4.441 4.640 0.003 0.000 0.195 283 D C 1.982 178.195 176.300 -0.145 0.000 0.989 283 D CA 1.333 55.311 54.000 -0.036 0.000 0.827 283 D CB -0.133 40.736 40.800 0.114 0.000 0.966 283 D HN 0.261 nan 8.370 nan 0.000 0.456 284 L N -0.037 120.950 121.223 -0.393 0.000 2.017 284 L HA -0.095 4.246 4.340 0.003 0.000 0.208 284 L C 2.002 178.684 176.870 -0.312 0.000 1.073 284 L CA 1.331 55.819 54.840 -0.586 0.000 0.745 284 L CB -0.778 40.778 42.059 -0.839 0.000 0.894 284 L HN 0.157 nan 8.230 nan 0.000 0.432 285 L N 0.279 121.327 121.223 -0.291 0.000 2.013 285 L HA -0.257 4.084 4.340 0.003 0.000 0.212 285 L C 2.730 179.589 176.870 -0.018 0.000 1.073 285 L CA 2.350 57.089 54.840 -0.169 0.000 0.753 285 L CB -1.318 40.576 42.059 -0.275 0.000 0.890 285 L HN 0.639 nan 8.230 nan 0.000 0.432 286 E N -1.149 118.964 120.200 -0.146 0.000 2.268 286 E HA -0.215 4.137 4.350 0.003 0.000 0.195 286 E C 1.802 178.251 176.600 -0.251 0.000 0.995 286 E CA 0.923 57.011 56.400 -0.520 0.000 0.836 286 E CB -0.261 28.893 29.700 -0.909 0.000 0.763 286 E HN 0.474 nan 8.360 nan 0.000 0.491 287 K N 0.052 120.370 120.400 -0.138 0.000 2.305 287 K HA 0.102 4.424 4.320 0.003 0.000 0.199 287 K C 2.038 178.637 176.600 -0.001 0.000 1.047 287 K CA 0.865 57.120 56.287 -0.053 0.000 0.976 287 K CB 0.059 32.544 32.500 -0.024 0.000 0.765 287 K HN 0.188 nan 8.250 nan 0.000 0.474 288 M N 0.200 119.789 119.600 -0.019 0.000 2.357 288 M HA 0.019 4.501 4.480 0.003 0.000 0.266 288 M C 1.057 177.387 176.300 0.050 0.000 1.095 288 M CA 1.041 56.353 55.300 0.021 0.000 1.156 288 M CB 0.308 32.886 32.600 -0.037 0.000 1.365 288 M HN 0.008 nan 8.290 nan 0.000 0.447 289 L N 1.054 122.287 121.223 0.016 0.000 2.928 289 L HA 0.214 4.555 4.340 0.003 0.000 0.236 289 L C -0.393 176.657 176.870 0.299 0.000 1.290 289 L CA -0.666 54.168 54.840 -0.010 0.000 1.099 289 L CB -0.138 41.912 42.059 -0.015 0.000 1.437 289 L HN -0.068 nan 8.230 nan 0.000 0.493 290 V N 0.780 120.858 119.914 0.273 0.000 2.555 290 V HA -0.056 4.066 4.120 0.003 0.000 0.286 290 V C 1.274 177.577 176.094 0.348 0.000 1.044 290 V CA -0.210 62.234 62.300 0.241 0.000 1.026 290 V CB 1.836 33.739 31.823 0.134 0.000 0.981 290 V HN 0.323 nan 8.190 nan 0.000 0.480 291 L N 3.295 124.677 121.223 0.265 0.000 1.994 291 L HA -0.027 4.314 4.340 0.003 0.000 0.208 291 L C 1.374 178.287 176.870 0.072 0.000 1.071 291 L CA 1.723 56.661 54.840 0.164 0.000 0.745 291 L CB -0.460 41.652 42.059 0.088 0.000 0.892 291 L HN 0.821 nan 8.230 nan 0.000 0.431 292 D N -0.855 119.582 120.400 0.063 0.000 2.363 292 D HA -0.036 4.606 4.640 0.003 0.000 0.263 292 D C 1.452 177.805 176.300 0.089 0.000 1.258 292 D CA 0.796 54.816 54.000 0.035 0.000 0.907 292 D CB 1.128 41.942 40.800 0.023 0.000 1.107 292 D HN 0.425 nan 8.370 nan 0.000 0.495 293 S N 2.869 118.632 115.700 0.106 0.000 2.442 293 S HA -0.191 4.281 4.470 0.003 0.000 0.236 293 S C 1.133 175.829 174.600 0.161 0.000 1.007 293 S CA 0.754 59.058 58.200 0.173 0.000 0.965 293 S CB 0.069 63.417 63.200 0.248 0.000 0.773 293 S HN 0.438 nan 8.310 nan 0.000 0.504 294 D N 1.376 121.858 120.400 0.136 0.000 2.310 294 D HA 0.040 4.682 4.640 0.003 0.000 0.212 294 D C 1.356 177.710 176.300 0.089 0.000 0.965 294 D CA 0.762 54.829 54.000 0.112 0.000 0.879 294 D CB -0.001 40.856 40.800 0.095 0.000 0.921 294 D HN 0.387 nan 8.370 nan 0.000 0.510 295 K N 0.160 120.613 120.400 0.089 0.000 2.358 295 K HA 0.150 4.472 4.320 0.003 0.000 0.200 295 K C 0.686 177.339 176.600 0.088 0.000 1.030 295 K CA -0.262 56.070 56.287 0.075 0.000 1.097 295 K CB 1.111 33.647 32.500 0.060 0.000 0.862 295 K HN 0.031 nan 8.250 nan 0.000 0.534 296 R N 1.098 121.668 120.500 0.116 0.000 2.441 296 R HA 0.274 4.616 4.340 0.003 0.000 0.284 296 R C 0.078 176.446 176.300 0.113 0.000 1.070 296 R CA -0.329 55.851 56.100 0.134 0.000 1.047 296 R CB 0.630 31.042 30.300 0.188 0.000 1.016 296 R HN 0.050 nan 8.270 nan 0.000 0.477 297 I N 2.599 123.230 120.570 0.102 0.000 2.754 297 I HA -0.036 4.135 4.170 0.003 0.000 0.285 297 I C 0.570 176.754 176.117 0.112 0.000 1.166 297 I CA 0.408 61.765 61.300 0.096 0.000 1.417 297 I CB 0.928 38.979 38.000 0.084 0.000 1.382 297 I HN 0.754 nan 8.210 nan 0.000 0.588 298 T N 3.613 118.232 114.554 0.108 0.000 2.847 298 T HA 0.450 4.801 4.350 0.003 0.000 0.279 298 T C 1.039 175.811 174.700 0.120 0.000 0.984 298 T CA -0.176 61.998 62.100 0.123 0.000 0.988 298 T CB 1.613 70.545 68.868 0.107 0.000 1.040 298 T HN 0.703 nan 8.240 nan 0.000 0.528 299 A N 1.069 123.973 122.820 0.140 0.000 1.902 299 A HA 0.165 4.487 4.320 0.003 0.000 0.217 299 A C 2.645 180.253 177.584 0.040 0.000 1.181 299 A CA 1.924 54.000 52.037 0.064 0.000 0.623 299 A CB -1.587 17.416 19.000 0.006 0.000 0.818 299 A HN 1.258 nan 8.150 nan 0.000 0.443 300 A N -0.812 122.047 122.820 0.066 0.000 1.902 300 A HA -0.220 4.101 4.320 0.003 0.000 0.217 300 A C 2.130 179.758 177.584 0.074 0.000 1.181 300 A CA 1.727 53.804 52.037 0.068 0.000 0.623 300 A CB -0.608 18.440 19.000 0.080 0.000 0.818 300 A HN 0.648 nan 8.150 nan 0.000 0.443 301 Q N -0.729 119.120 119.800 0.083 0.000 2.084 301 Q HA -0.097 4.245 4.340 0.003 0.000 0.202 301 Q C 2.397 178.468 176.000 0.118 0.000 0.978 301 Q CA 1.395 57.253 55.803 0.091 0.000 0.844 301 Q CB -0.379 28.416 28.738 0.094 0.000 0.898 301 Q HN 0.695 nan 8.270 nan 0.000 0.426 302 A N 0.699 123.596 122.820 0.128 0.000 1.930 302 A HA -0.140 4.181 4.320 0.003 0.000 0.217 302 A C 2.027 179.772 177.584 0.267 0.000 1.175 302 A CA 0.962 53.120 52.037 0.201 0.000 0.627 302 A CB -0.615 18.480 19.000 0.159 0.000 0.815 302 A HN 0.299 nan 8.150 nan 0.000 0.443 303 L N -0.859 120.416 121.223 0.088 0.000 2.127 303 L HA -0.196 4.146 4.340 0.003 0.000 0.211 303 L C 2.759 179.547 176.870 -0.137 0.000 1.089 303 L CA 1.019 55.871 54.840 0.020 0.000 0.757 303 L CB -0.319 41.757 42.059 0.029 0.000 0.899 303 L HN 0.438 nan 8.230 nan 0.000 0.434 304 A N -2.294 120.411 122.820 -0.192 0.000 2.238 304 A HA -0.068 4.253 4.320 0.003 0.000 0.208 304 A C 0.996 178.570 177.584 -0.016 0.000 1.177 304 A CA -0.063 51.768 52.037 -0.343 0.000 0.804 304 A CB -0.631 18.292 19.000 -0.128 0.000 0.823 304 A HN 0.330 nan 8.150 nan 0.000 0.482 305 H N 0.046 119.170 119.070 0.091 0.000 2.815 305 H HA 0.295 4.853 4.556 0.003 0.000 0.350 305 H C 1.399 176.800 175.328 0.122 0.000 1.080 305 H CA 0.453 56.573 56.048 0.121 0.000 1.433 305 H CB 1.168 31.026 29.762 0.161 0.000 1.432 305 H HN 0.153 nan 8.280 nan 0.000 0.592 306 A N 5.111 127.795 122.820 -0.226 0.000 2.076 306 A HA -0.249 4.072 4.320 0.003 0.000 0.220 306 A C 1.956 179.593 177.584 0.088 0.000 1.160 306 A CA 1.182 53.179 52.037 -0.067 0.000 0.653 306 A CB -0.873 18.032 19.000 -0.158 0.000 0.801 306 A HN 0.855 nan 8.150 nan 0.000 0.455 307 Y N -0.458 119.900 120.300 0.096 0.000 2.256 307 Y HA -0.193 4.359 4.550 0.003 0.000 0.288 307 Y C 1.114 176.862 175.900 -0.254 0.000 1.155 307 Y CA 1.438 59.453 58.100 -0.141 0.000 1.203 307 Y CB -0.381 37.852 38.460 -0.378 0.000 0.980 307 Y HN 0.345 nan 8.280 nan 0.000 0.530 308 F N -1.019 119.057 119.950 0.209 0.000 2.645 308 F HA 0.321 4.849 4.527 0.002 0.000 0.300 308 F C 2.000 177.858 175.800 0.096 0.000 1.115 308 F CA 0.073 58.164 58.000 0.152 0.000 1.355 308 F CB -0.405 38.781 39.000 0.311 0.000 1.026 308 F HN 0.059 nan 8.300 nan 0.000 0.536 309 A N 0.982 123.888 122.820 0.143 0.000 1.927 309 A HA -0.324 3.997 4.320 0.003 0.000 0.220 309 A C 2.312 179.885 177.584 -0.019 0.000 1.185 309 A CA 2.361 54.443 52.037 0.076 0.000 0.639 309 A CB -0.759 18.248 19.000 0.012 0.000 0.820 309 A HN 0.612 nan 8.150 nan 0.000 0.451 310 Q N -2.643 117.065 119.800 -0.152 0.000 2.369 310 Q HA -0.089 4.253 4.340 0.003 0.000 0.206 310 Q C 1.360 176.998 176.000 -0.604 0.000 0.963 310 Q CA 1.632 57.196 55.803 -0.397 0.000 0.894 310 Q CB -0.324 28.087 28.738 -0.546 0.000 0.965 310 Q HN 0.772 nan 8.270 nan 0.000 0.475 311 Y N -0.997 119.204 120.300 -0.164 0.000 2.581 311 Y HA 0.176 4.728 4.550 0.003 0.000 0.271 311 Y C 0.541 176.204 175.900 -0.394 0.000 1.100 311 Y CA -0.560 57.287 58.100 -0.422 0.000 1.281 311 Y CB 0.296 38.251 38.460 -0.841 0.000 1.237 311 Y HN 0.218 nan 8.280 nan 0.000 0.514 312 H N 1.740 120.766 119.070 -0.073 0.000 2.929 312 H HA 0.203 4.760 4.556 0.003 0.000 0.317 312 H C -1.062 174.328 175.328 0.104 0.000 1.031 312 H CA 0.069 56.196 56.048 0.131 0.000 1.466 312 H CB 0.340 30.240 29.762 0.230 0.000 1.482 312 H HN 0.050 nan 8.280 nan 0.000 0.561 313 D N 5.794 126.023 120.400 -0.286 0.000 2.602 313 D HA 0.189 4.831 4.640 0.003 0.000 0.245 313 D C -2.240 173.893 176.300 -0.278 0.000 1.325 313 D CA -2.157 51.656 54.000 -0.312 0.000 0.952 313 D CB 1.861 42.610 40.800 -0.085 0.000 1.317 313 D HN 0.315 nan 8.370 nan 0.000 0.577 314 P HA -0.027 nan 4.420 nan 0.000 0.220 314 P C 0.480 177.780 177.300 -0.001 0.000 1.148 314 P CA 0.745 63.800 63.100 -0.075 0.000 0.803 314 P CB 0.413 32.108 31.700 -0.008 0.000 0.782 315 D N -1.190 119.198 120.400 -0.021 0.000 2.363 315 D HA -0.079 4.563 4.640 0.003 0.000 0.220 315 D C 0.604 176.914 176.300 0.016 0.000 0.994 315 D CA 1.014 55.017 54.000 0.005 0.000 0.890 315 D CB -0.289 40.508 40.800 -0.005 0.000 0.906 315 D HN 0.189 nan 8.370 nan 0.000 0.530 316 D N 0.237 120.651 120.400 0.023 0.000 2.720 316 D HA 0.065 4.707 4.640 0.003 0.000 0.285 316 D C -0.681 175.667 176.300 0.079 0.000 1.359 316 D CA -0.132 53.893 54.000 0.042 0.000 0.818 316 D CB 0.146 40.971 40.800 0.042 0.000 1.108 316 D HN -0.050 nan 8.370 nan 0.000 0.474 317 E N 1.476 121.733 120.200 0.096 0.000 3.374 317 E HA 0.236 4.588 4.350 0.003 0.000 0.223 317 E C -2.378 174.315 176.600 0.155 0.000 1.210 317 E CA -1.630 54.850 56.400 0.133 0.000 0.987 317 E CB 1.443 31.229 29.700 0.144 0.000 1.322 317 E HN 0.193 nan 8.360 nan 0.000 0.404 318 P HA 0.044 nan 4.420 nan 0.000 0.272 318 P C -0.045 177.439 177.300 0.307 0.000 1.223 318 P CA -0.239 62.993 63.100 0.220 0.000 0.784 318 P CB 1.145 32.968 31.700 0.205 0.000 0.923 319 V N 1.213 121.255 119.914 0.213 0.000 2.837 319 V HA 0.524 4.645 4.120 0.003 0.000 0.310 319 V C 0.620 176.740 176.094 0.043 0.000 1.059 319 V CA -0.686 61.678 62.300 0.108 0.000 1.004 319 V CB 1.414 33.263 31.823 0.043 0.000 1.045 319 V HN 0.776 nan 8.190 nan 0.000 0.465 320 A N 2.026 124.620 122.820 -0.377 0.000 2.340 320 A HA 0.433 4.755 4.320 0.003 0.000 0.268 320 A C -0.106 177.407 177.584 -0.118 0.000 1.100 320 A CA -0.583 51.108 52.037 -0.576 0.000 0.803 320 A CB 0.052 18.421 19.000 -1.051 0.000 1.043 320 A HN 0.834 nan 8.150 nan 0.000 0.488 321 D N 1.734 122.127 120.400 -0.013 0.000 2.419 321 D HA 0.217 4.859 4.640 0.003 0.000 0.236 321 D C -2.241 174.191 176.300 0.220 0.000 1.165 321 D CA -0.401 53.654 54.000 0.092 0.000 0.882 321 D CB -0.107 40.741 40.800 0.080 0.000 1.201 321 D HN 0.216 nan 8.370 nan 0.000 0.443 322 P HA -0.092 nan 4.420 nan 0.000 0.261 322 P C -0.752 176.682 177.300 0.224 0.000 1.173 322 P CA 0.498 63.690 63.100 0.152 0.000 0.760 322 P CB 0.001 31.760 31.700 0.098 0.000 0.783 323 Y N 3.089 123.329 120.300 -0.100 0.000 2.328 323 Y HA 0.298 4.850 4.550 0.002 0.000 0.337 323 Y C -0.167 175.659 175.900 -0.122 0.000 0.966 323 Y CA -1.542 56.359 58.100 -0.332 0.000 1.136 323 Y CB 0.813 38.903 38.460 -0.616 0.000 1.170 323 Y HN 0.231 nan 8.280 nan 0.000 0.470 324 D N 4.934 125.041 120.400 -0.488 0.000 2.383 324 D HA 0.061 4.703 4.640 0.003 0.000 0.245 324 D C 0.116 176.089 176.300 -0.544 0.000 1.263 324 D CA 0.529 54.314 54.000 -0.359 0.000 0.936 324 D CB 0.719 41.441 40.800 -0.130 0.000 1.053 324 D HN 0.796 nan 8.370 nan 0.000 0.507 325 Q N 1.579 121.107 119.800 -0.453 0.000 2.246 325 Q HA 0.000 4.342 4.340 0.003 0.000 0.202 325 Q C 1.662 177.436 176.000 -0.377 0.000 0.883 325 Q CA -0.088 55.445 55.803 -0.451 0.000 0.952 325 Q CB 0.384 28.943 28.738 -0.299 0.000 1.078 325 Q HN 0.589 nan 8.270 nan 0.000 0.493 326 S N 0.303 115.911 115.700 -0.154 0.000 2.399 326 S HA -0.208 4.263 4.470 0.003 0.000 0.231 326 S C 1.713 176.301 174.600 -0.021 0.000 1.022 326 S CA 0.997 59.151 58.200 -0.076 0.000 0.983 326 S CB -0.727 62.470 63.200 -0.005 0.000 0.803 326 S HN 0.605 nan 8.310 nan 0.000 0.480 327 F N 2.384 122.391 119.950 0.095 0.000 2.250 327 F HA 0.052 4.581 4.527 0.004 0.000 0.301 327 F C 2.009 177.968 175.800 0.266 0.000 1.077 327 F CA 1.166 59.311 58.000 0.241 0.000 1.348 327 F CB -0.738 38.528 39.000 0.444 0.000 1.040 327 F HN 0.069 nan 8.300 nan 0.000 0.509 328 E N 1.080 120.866 120.200 -0.691 0.000 2.204 328 E HA -0.168 4.183 4.350 0.003 0.000 0.195 328 E C 2.356 178.887 176.600 -0.116 0.000 0.990 328 E CA 1.464 57.581 56.400 -0.471 0.000 0.821 328 E CB -0.468 28.901 29.700 -0.552 0.000 0.750 328 E HN 0.670 nan 8.360 nan 0.000 0.477 329 S N -0.031 115.629 115.700 -0.066 0.000 2.562 329 S HA 0.067 4.539 4.470 0.003 0.000 0.221 329 S C 1.021 175.660 174.600 0.065 0.000 0.975 329 S CA -0.112 58.083 58.200 -0.009 0.000 0.918 329 S CB 0.159 63.341 63.200 -0.030 0.000 0.772 329 S HN 0.012 nan 8.310 nan 0.000 0.531 330 R N 1.569 122.164 120.500 0.159 0.000 2.404 330 R HA 0.399 4.741 4.340 0.003 0.000 0.291 330 R C -1.366 175.089 176.300 0.257 0.000 1.025 330 R CA -0.450 55.752 56.100 0.170 0.000 0.991 330 R CB 0.522 30.903 30.300 0.135 0.000 1.053 330 R HN 0.229 nan 8.270 nan 0.000 0.479 331 D N 3.124 123.603 120.400 0.132 0.000 2.460 331 D HA 0.268 4.909 4.640 0.003 0.000 0.232 331 D C -0.654 175.666 176.300 0.034 0.000 1.079 331 D CA -0.328 53.757 54.000 0.141 0.000 0.864 331 D CB 1.082 41.932 40.800 0.083 0.000 1.048 331 D HN -0.022 nan 8.370 nan 0.000 0.523 332 L N 1.380 122.619 121.223 0.026 0.000 2.301 332 L HA 0.503 4.844 4.340 0.003 0.000 0.264 332 L C -0.128 176.660 176.870 -0.137 0.000 1.016 332 L CA -0.866 53.794 54.840 -0.300 0.000 0.821 332 L CB 1.594 42.998 42.059 -1.091 0.000 1.346 332 L HN 0.203 nan 8.230 nan 0.000 0.429 333 L N 1.759 122.872 121.223 -0.183 0.000 2.453 333 L HA 0.231 4.573 4.340 0.003 0.000 0.261 333 L C 1.467 178.346 176.870 0.016 0.000 1.179 333 L CA -0.237 54.572 54.840 -0.052 0.000 0.813 333 L CB 0.370 42.386 42.059 -0.073 0.000 1.110 333 L HN 0.579 nan 8.230 nan 0.000 0.466 334 I N 0.584 121.220 120.570 0.110 0.000 2.151 334 I HA -0.303 3.868 4.170 0.003 0.000 0.243 334 I C 1.742 177.895 176.117 0.059 0.000 1.080 334 I CA 1.447 62.849 61.300 0.171 0.000 1.339 334 I CB -0.191 37.877 38.000 0.114 0.000 1.039 334 I HN 0.729 nan 8.210 nan 0.000 0.409 335 D N 0.379 120.758 120.400 -0.035 0.000 2.218 335 D HA -0.152 4.490 4.640 0.003 0.000 0.204 335 D C 2.131 178.365 176.300 -0.110 0.000 0.976 335 D CA 0.993 54.936 54.000 -0.094 0.000 0.853 335 D CB -0.079 40.666 40.800 -0.091 0.000 0.939 335 D HN 0.460 nan 8.370 nan 0.000 0.481 336 E N -0.631 119.477 120.200 -0.154 0.000 2.046 336 E HA -0.126 4.226 4.350 0.003 0.000 0.190 336 E C 2.143 178.589 176.600 -0.258 0.000 0.982 336 E CA 0.559 56.806 56.400 -0.255 0.000 0.800 336 E CB -0.185 29.281 29.700 -0.390 0.000 0.756 336 E HN 0.412 nan 8.360 nan 0.000 0.449 337 W N 1.828 123.063 121.300 -0.107 0.000 2.338 337 W HA -0.167 4.494 4.660 0.002 0.000 0.304 337 W C 2.503 179.008 176.519 -0.023 0.000 1.212 337 W CA 0.755 58.035 57.345 -0.109 0.000 1.264 337 W CB -0.013 29.451 29.460 0.006 0.000 1.142 337 W HN 0.020 nan 8.180 nan 0.000 0.512 338 K N 0.283 120.748 120.400 0.108 0.000 2.026 338 K HA -0.229 4.093 4.320 0.003 0.000 0.208 338 K C 2.345 179.002 176.600 0.095 0.000 1.048 338 K CA 1.821 57.998 56.287 -0.184 0.000 0.929 338 K CB -0.532 31.596 32.500 -0.620 0.000 0.713 338 K HN 0.007 nan 8.250 nan 0.000 0.439 339 S N 0.421 116.141 115.700 0.033 0.000 2.383 339 S HA -0.049 4.423 4.470 0.003 0.000 0.227 339 S C 1.941 176.620 174.600 0.131 0.000 1.026 339 S CA 0.771 59.017 58.200 0.077 0.000 0.981 339 S CB -0.213 62.982 63.200 -0.007 0.000 0.818 339 S HN 0.351 nan 8.310 nan 0.000 0.472 340 L N 0.783 122.046 121.223 0.068 0.000 2.046 340 L HA -0.089 4.253 4.340 0.003 0.000 0.208 340 L C 2.803 179.872 176.870 0.330 0.000 1.077 340 L CA 1.647 56.531 54.840 0.073 0.000 0.747 340 L CB -1.113 40.764 42.059 -0.302 0.000 0.896 340 L HN 0.345 nan 8.230 nan 0.000 0.432 341 T N -1.421 113.408 114.554 0.458 0.000 2.737 341 T HA -0.241 4.111 4.350 0.003 0.000 0.265 341 T C 1.713 176.643 174.700 0.383 0.000 1.038 341 T CA 1.294 63.735 62.100 0.568 0.000 1.144 341 T CB -0.405 68.914 68.868 0.751 0.000 0.866 341 T HN 0.239 nan 8.240 nan 0.000 0.434 342 Y N 2.514 122.907 120.300 0.154 0.000 2.114 342 Y HA -0.229 4.323 4.550 0.003 0.000 0.282 342 Y C 2.087 177.920 175.900 -0.111 0.000 1.165 342 Y CA 1.548 59.468 58.100 -0.300 0.000 1.148 342 Y CB -0.611 37.616 38.460 -0.387 0.000 0.972 342 Y HN 0.151 nan 8.280 nan 0.000 0.504 343 D N -0.028 120.393 120.400 0.035 0.000 2.133 343 D HA -0.190 4.451 4.640 0.003 0.000 0.195 343 D C 2.037 178.330 176.300 -0.013 0.000 0.997 343 D CA 1.730 55.724 54.000 -0.010 0.000 0.840 343 D CB -0.221 40.625 40.800 0.077 0.000 0.947 343 D HN 0.478 nan 8.370 nan 0.000 0.452 344 E N 0.204 120.447 120.200 0.072 0.000 2.152 344 E HA -0.068 4.283 4.350 0.003 0.000 0.192 344 E C 2.430 179.061 176.600 0.052 0.000 0.983 344 E CA 0.205 56.656 56.400 0.085 0.000 0.818 344 E CB -0.051 29.718 29.700 0.113 0.000 0.758 344 E HN 0.197 nan 8.360 nan 0.000 0.467 345 V N 1.860 121.756 119.914 -0.029 0.000 2.307 345 V HA -0.227 3.895 4.120 0.003 0.000 0.245 345 V C 2.352 178.410 176.094 -0.060 0.000 1.045 345 V CA 1.205 63.470 62.300 -0.059 0.000 1.024 345 V CB -0.376 31.358 31.823 -0.149 0.000 0.651 345 V HN 0.202 nan 8.190 nan 0.000 0.449 346 I N 1.361 121.795 120.570 -0.227 0.000 2.394 346 I HA -0.139 4.033 4.170 0.003 0.000 0.251 346 I C 2.530 178.625 176.117 -0.036 0.000 1.136 346 I CA 2.108 63.296 61.300 -0.186 0.000 1.425 346 I CB -1.373 36.420 38.000 -0.345 0.000 1.079 346 I HN 0.553 nan 8.210 nan 0.000 0.425 347 S N 0.171 115.872 115.700 0.001 0.000 2.603 347 S HA -0.044 4.428 4.470 0.003 0.000 0.220 347 S C 0.796 175.446 174.600 0.084 0.000 0.967 347 S CA -0.431 57.791 58.200 0.037 0.000 0.920 347 S CB -0.898 62.324 63.200 0.037 0.000 0.773 347 S HN 0.216 nan 8.310 nan 0.000 0.529 348 F N 2.876 122.824 119.950 -0.004 0.000 2.608 348 F HA 0.385 4.913 4.527 0.003 0.000 0.380 348 F C -0.356 175.458 175.800 0.023 0.000 1.083 348 F CA -0.369 57.643 58.000 0.019 0.000 1.266 348 F CB 0.620 39.639 39.000 0.031 0.000 1.076 348 F HN -0.070 nan 8.300 nan 0.000 0.574 349 V N 8.815 128.248 119.914 -0.800 0.000 2.350 349 V HA 0.313 4.435 4.120 0.003 0.000 0.285 349 V C -1.867 173.598 176.094 -1.049 0.000 1.014 349 V CA -1.643 60.256 62.300 -0.669 0.000 0.831 349 V CB 1.143 32.778 31.823 -0.314 0.000 1.000 349 V HN 0.695 nan 8.190 nan 0.000 0.433 350 P HA 0.208 nan 4.420 nan 0.000 0.271 350 P C -2.255 174.929 177.300 -0.193 0.000 1.233 350 P CA -1.399 61.462 63.100 -0.397 0.000 0.789 350 P CB 0.266 31.966 31.700 -0.001 0.000 0.951 351 P HA -0.045 nan 4.420 nan 0.000 0.220 351 P C -1.672 175.618 177.300 -0.017 0.000 1.144 351 P CA 1.292 64.386 63.100 -0.011 0.000 0.800 351 P CB -1.696 30.039 31.700 0.058 0.000 0.772 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.020 0.000 0.726