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 3foe_1_B DATA FIRST_RESID 5 DATA SEQUENCE QNMSLEDIMG ERFGRYSKYI IQDRALPDIR DGLKPVQRRI LYSMNKDSNT DATA SEQUENCE FDKSYRKSAK SVGNIMGNFH PHGDSSIYDA MVRMSQNWKN REILVEMHGN DATA SEQUENCE NGSMDGDPPA AMRYTEARLS EIAGYLLQDI EKKTVPFAWN FDDTEKEPTV DATA SEQUENCE LPAAFPNLLV NXXXXXXXXX XTDIPPHNLA EVIDAAVYMI DHPTAKIDKL DATA SEQUENCE MEFLPGPDFP TXXIIQGRDE IKKAYETGKG RVVVRSXXEI EKLKGGKEQI DATA SEQUENCE VITXXXXEIN KANLVKKIDD VRVNNKVXXX XXXXXXXXXX XXXXXIELXX DATA SEQUENCE XXNTELVLNY LFKYTDLQIX XNFNMVAIDN FTPRQVGIVP ILSSYIAHRR DATA SEQUENCE EVILARSRFD KEKAEKRLHI VEGLIRVISI LDEVIALIRA SENKADAKEN DATA SEQUENCE LKVSYDFTEE QAEAIVTLQL YRLTNTDVVV LQEEEAELRE KIAMLAAIIG DATA SEQUENCE DERTMYNLMK KELREVKKKF ATPRL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.001 176.000 0.001 0.000 1.003 5 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 5 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 6 N N -0.657 118.044 118.700 0.002 0.000 2.485 6 N HA 0.601 5.341 4.740 0.000 0.000 0.199 6 N C 1.543 177.055 175.510 0.003 0.000 1.236 6 N CA 1.867 54.919 53.050 0.002 0.000 0.852 6 N CB -1.121 37.368 38.487 0.002 0.000 1.018 6 N HN 2.526 nan 8.380 nan 0.000 0.457 7 M N -1.754 117.847 119.600 0.002 0.000 7.319 7 M HA 0.210 4.690 4.480 0.000 0.000 0.296 7 M C 1.045 177.346 176.300 0.003 0.000 0.480 7 M CA 0.768 56.070 55.300 0.003 0.000 1.311 7 M CB -1.826 30.776 32.600 0.004 0.000 0.421 7 M HN 1.994 nan 8.290 nan 0.000 0.259 8 S N -0.341 115.361 115.700 0.003 0.000 2.617 8 S HA 1.095 5.565 4.470 0.000 0.000 0.259 8 S C 0.661 175.263 174.600 0.005 0.000 1.301 8 S CA 0.707 58.908 58.200 0.003 0.000 0.984 8 S CB -0.250 62.952 63.200 0.003 0.000 0.954 8 S HN 2.741 nan 8.310 nan 0.000 0.572 9 L N -1.339 119.887 121.223 0.004 0.000 2.391 9 L HA 1.152 5.492 4.340 0.000 0.000 0.266 9 L C 0.241 177.115 176.870 0.007 0.000 1.035 9 L CA -0.067 54.777 54.840 0.006 0.000 0.877 9 L CB -0.101 41.961 42.059 0.005 0.000 1.504 9 L HN 1.669 nan 8.230 nan 0.000 0.503 10 E N -1.350 118.855 120.200 0.009 0.000 2.401 10 E HA 0.538 4.888 4.350 0.000 0.000 0.283 10 E C -0.508 176.101 176.600 0.015 0.000 1.053 10 E CA 0.088 56.494 56.400 0.010 0.000 0.842 10 E CB -0.352 29.358 29.700 0.016 0.000 1.222 10 E HN 2.382 nan 8.360 nan 0.000 0.429 11 D N -0.487 119.919 120.400 0.010 0.000 2.455 11 D HA 0.551 5.191 4.640 0.000 0.000 0.241 11 D C 1.446 177.778 176.300 0.052 0.000 1.138 11 D CA 0.588 54.599 54.000 0.019 0.000 0.877 11 D CB 0.750 41.546 40.800 -0.006 0.000 1.187 11 D HN 1.818 nan 8.370 nan 0.000 0.451 12 I N 0.100 120.708 120.570 0.063 0.000 2.830 12 I HA 0.237 4.408 4.170 0.000 0.000 0.263 12 I C 3.004 179.225 176.117 0.173 0.000 1.230 12 I CA 2.375 63.730 61.300 0.092 0.000 1.480 12 I CB -1.708 36.327 38.000 0.060 0.000 1.095 12 I HN 0.956 nan 8.210 nan 0.000 0.455 13 M N 0.368 120.066 119.600 0.163 0.000 2.358 13 M HA 0.224 4.704 4.480 0.000 0.000 0.264 13 M C 2.375 178.749 176.300 0.124 0.000 1.064 13 M CA 2.305 57.748 55.300 0.239 0.000 1.093 13 M CB -2.059 30.566 32.600 0.040 0.000 1.401 13 M HN 0.739 nan 8.290 nan 0.000 0.440 14 G N -0.805 108.052 108.800 0.094 0.000 2.570 14 G HA2 0.263 4.223 3.960 0.000 0.000 0.209 14 G HA3 0.263 4.223 3.960 0.000 0.000 0.209 14 G C 1.498 176.492 174.900 0.156 0.000 1.168 14 G CA 1.436 46.561 45.100 0.042 0.000 0.831 14 G HN 0.697 nan 8.290 nan 0.000 0.564 15 E N 0.408 120.690 120.200 0.138 0.000 2.107 15 E HA 0.014 4.364 4.350 0.000 0.000 0.191 15 E C 2.382 179.069 176.600 0.146 0.000 0.982 15 E CA 1.740 58.210 56.400 0.117 0.000 0.809 15 E CB -0.772 28.973 29.700 0.075 0.000 0.756 15 E HN 0.571 nan 8.360 nan 0.000 0.459 16 R N -0.695 119.905 120.500 0.168 0.000 2.310 16 R HA 0.419 4.759 4.340 0.000 0.000 0.202 16 R C 1.814 178.134 176.300 0.033 0.000 0.933 16 R CA 0.812 56.959 56.100 0.079 0.000 1.054 16 R CB -1.005 29.291 30.300 -0.005 0.000 0.985 16 R HN 0.494 nan 8.270 nan 0.000 0.489 17 F N -0.804 119.165 119.950 0.032 0.000 2.274 17 F HA 0.241 4.768 4.527 0.000 0.000 0.288 17 F C 2.712 178.567 175.800 0.091 0.000 1.069 17 F CA 1.218 59.243 58.000 0.042 0.000 1.343 17 F CB -0.185 38.827 39.000 0.021 0.000 1.089 17 F HN 0.292 nan 8.300 nan 0.000 0.517 18 G N -0.071 108.888 108.800 0.266 0.000 2.408 18 G HA2 -0.096 3.864 3.960 0.000 0.000 0.215 18 G HA3 -0.096 3.864 3.960 0.000 0.000 0.215 18 G C 1.815 176.805 174.900 0.150 0.000 1.156 18 G CA 0.183 45.389 45.100 0.177 0.000 0.793 18 G HN -0.017 nan 8.290 nan 0.000 0.535 19 R N 0.160 120.747 120.500 0.144 0.000 2.082 19 R HA -0.134 4.206 4.340 0.000 0.000 0.234 19 R C 2.221 178.620 176.300 0.164 0.000 1.136 19 R CA 1.392 57.568 56.100 0.127 0.000 0.935 19 R CB -1.551 28.812 30.300 0.105 0.000 0.842 19 R HN 0.552 nan 8.270 nan 0.000 0.430 20 Y N 1.686 122.015 120.300 0.048 0.000 2.574 20 Y HA -0.121 4.429 4.550 0.000 0.000 0.294 20 Y C 2.450 178.403 175.900 0.090 0.000 1.142 20 Y CA 1.194 59.322 58.100 0.047 0.000 1.314 20 Y CB -0.133 38.305 38.460 -0.036 0.000 0.991 20 Y HN 0.268 nan 8.280 nan 0.000 0.555 21 S N 1.062 116.910 115.700 0.247 0.000 2.329 21 S HA -0.177 4.294 4.470 0.000 0.000 0.215 21 S C 2.220 176.857 174.600 0.062 0.000 1.031 21 S CA 2.254 60.549 58.200 0.160 0.000 0.985 21 S CB -1.081 62.211 63.200 0.154 0.000 0.917 21 S HN 0.447 nan 8.310 nan 0.000 0.441 22 K N 0.263 120.703 120.400 0.066 0.000 2.071 22 K HA -0.248 4.073 4.320 0.000 0.000 0.217 22 K C 2.031 178.627 176.600 -0.008 0.000 1.054 22 K CA 2.379 58.685 56.287 0.031 0.000 0.937 22 K CB -1.819 30.711 32.500 0.049 0.000 0.719 22 K HN 0.763 nan 8.250 nan 0.000 0.454 23 Y N 0.304 120.524 120.300 -0.133 0.000 2.439 23 Y HA 0.097 4.647 4.550 0.000 0.000 0.292 23 Y C 2.650 178.396 175.900 -0.257 0.000 1.130 23 Y CA 1.601 59.584 58.100 -0.195 0.000 1.254 23 Y CB -0.088 38.224 38.460 -0.246 0.000 1.000 23 Y HN 0.290 nan 8.280 nan 0.000 0.554 24 I N 0.179 120.649 120.570 -0.166 0.000 2.703 24 I HA -0.059 4.111 4.170 0.000 0.000 0.259 24 I C 2.129 178.177 176.117 -0.115 0.000 1.151 24 I CA 1.413 62.615 61.300 -0.163 0.000 1.470 24 I CB -1.343 36.591 38.000 -0.109 0.000 1.112 24 I HN 0.416 nan 8.210 nan 0.000 0.437 25 I N -0.630 119.889 120.570 -0.086 0.000 2.614 25 I HA -0.037 4.134 4.170 0.000 0.000 0.258 25 I C 2.334 178.386 176.117 -0.108 0.000 1.189 25 I CA 1.599 62.860 61.300 -0.066 0.000 1.462 25 I CB -1.043 36.938 38.000 -0.031 0.000 1.092 25 I HN 0.416 nan 8.210 nan 0.000 0.442 26 Q N 0.801 120.489 119.800 -0.187 0.000 2.444 26 Q HA -0.076 4.264 4.340 0.000 0.000 0.206 26 Q C 1.396 177.228 176.000 -0.281 0.000 0.948 26 Q CA 1.268 56.927 55.803 -0.240 0.000 0.946 26 Q CB -0.829 27.714 28.738 -0.326 0.000 1.027 26 Q HN 0.602 nan 8.270 nan 0.000 0.513 27 D N -0.994 119.262 120.400 -0.240 0.000 2.325 27 D HA 0.124 4.765 4.640 0.000 0.000 0.225 27 D C 1.538 177.784 176.300 -0.091 0.000 1.096 27 D CA 0.795 54.697 54.000 -0.164 0.000 0.844 27 D CB 0.216 40.946 40.800 -0.117 0.000 0.925 27 D HN 0.506 nan 8.370 nan 0.000 0.513 28 R N -0.195 120.254 120.500 -0.085 0.000 2.432 28 R HA 0.594 4.934 4.340 0.000 0.000 0.260 28 R C 1.069 177.341 176.300 -0.046 0.000 0.935 28 R CA 0.519 56.589 56.100 -0.050 0.000 1.080 28 R CB -0.567 29.712 30.300 -0.036 0.000 1.155 28 R HN 0.140 nan 8.270 nan 0.000 0.531 29 A N 0.865 123.646 122.820 -0.064 0.000 3.118 29 A HA 0.667 4.987 4.320 0.000 0.000 0.256 29 A C 0.490 178.047 177.584 -0.045 0.000 1.667 29 A CA 0.446 52.453 52.037 -0.050 0.000 1.338 29 A CB -1.231 17.733 19.000 -0.061 0.000 1.127 29 A HN 1.077 nan 8.150 nan 0.000 0.634 30 L N -0.352 120.852 121.223 -0.032 0.000 2.313 30 L HA 0.911 5.251 4.340 0.000 0.000 0.268 30 L C -2.651 174.211 176.870 -0.013 0.000 1.010 30 L CA -2.722 52.105 54.840 -0.023 0.000 0.814 30 L CB 0.124 42.171 42.059 -0.019 0.000 1.304 30 L HN 0.306 nan 8.230 nan 0.000 0.441 31 P HA 0.359 nan 4.420 nan 0.000 0.260 31 P C -0.023 177.279 177.300 0.004 0.000 1.185 31 P CA 0.941 64.040 63.100 -0.002 0.000 0.763 31 P CB -0.374 31.324 31.700 -0.003 0.000 0.776 32 D N 1.565 121.969 120.400 0.008 0.000 2.414 32 D HA 0.249 4.889 4.640 0.000 0.000 0.242 32 D C 1.825 178.140 176.300 0.025 0.000 1.129 32 D CA 0.177 54.184 54.000 0.011 0.000 0.885 32 D CB -0.016 40.788 40.800 0.007 0.000 1.198 32 D HN 0.340 nan 8.370 nan 0.000 0.437 33 I N 0.468 121.055 120.570 0.028 0.000 2.657 33 I HA -0.132 4.038 4.170 0.000 0.000 0.261 33 I C 2.254 178.422 176.117 0.086 0.000 1.212 33 I CA 2.136 63.465 61.300 0.048 0.000 1.453 33 I CB -1.217 36.809 38.000 0.043 0.000 1.092 33 I HN 0.672 nan 8.210 nan 0.000 0.452 34 R N 0.487 121.022 120.500 0.058 0.000 1.981 34 R HA 0.161 4.501 4.340 0.000 0.000 0.207 34 R C 2.419 178.763 176.300 0.073 0.000 1.375 34 R CA 1.193 57.319 56.100 0.044 0.000 1.068 34 R CB -1.233 29.040 30.300 -0.045 0.000 0.890 34 R HN 0.542 nan 8.270 nan 0.000 0.481 35 D N 0.550 120.964 120.400 0.025 0.000 2.221 35 D HA -0.033 4.607 4.640 0.000 0.000 0.204 35 D C 1.218 177.554 176.300 0.060 0.000 0.982 35 D CA 1.151 55.172 54.000 0.035 0.000 0.857 35 D CB -0.777 40.032 40.800 0.016 0.000 0.934 35 D HN 0.529 nan 8.370 nan 0.000 0.475 36 G N -2.133 106.700 108.800 0.056 0.000 2.333 36 G HA2 0.378 4.338 3.960 0.000 0.000 0.296 36 G HA3 0.378 4.338 3.960 0.000 0.000 0.296 36 G C 0.234 175.144 174.900 0.018 0.000 1.059 36 G CA 0.617 45.740 45.100 0.039 0.000 1.050 36 G HN 1.843 nan 8.290 nan 0.000 0.508 37 L N -2.815 118.416 121.223 0.012 0.000 2.506 37 L HA 1.118 5.458 4.340 0.000 0.000 0.257 37 L C -0.033 176.837 176.870 -0.000 0.000 0.964 37 L CA -0.249 54.593 54.840 0.003 0.000 0.836 37 L CB 0.781 42.845 42.059 0.008 0.000 1.384 37 L HN 1.527 nan 8.230 nan 0.000 0.410 38 K N 2.387 122.782 120.400 -0.008 0.000 2.185 38 K HA 0.785 5.106 4.320 0.000 0.000 0.269 38 K C -1.681 174.918 176.600 -0.001 0.000 0.987 38 K CA -1.008 55.273 56.287 -0.010 0.000 0.865 38 K CB 0.691 33.178 32.500 -0.021 0.000 1.090 38 K HN 0.754 nan 8.250 nan 0.000 0.450 39 P HA -0.300 nan 4.420 nan 0.000 0.219 39 P C 1.689 179.025 177.300 0.060 0.000 1.159 39 P CA 2.304 65.426 63.100 0.038 0.000 0.944 39 P CB -0.142 31.584 31.700 0.042 0.000 0.792 40 V N -1.600 118.369 119.914 0.091 0.000 3.207 40 V HA -0.283 3.837 4.120 0.000 0.000 0.273 40 V C 2.322 178.363 176.094 -0.089 0.000 1.182 40 V CA 3.016 65.316 62.300 -0.001 0.000 1.186 40 V CB -2.031 29.783 31.823 -0.015 0.000 0.801 40 V HN 0.262 nan 8.190 nan 0.000 0.548 41 Q N -0.834 118.946 119.800 -0.032 0.000 2.103 41 Q HA 0.127 4.467 4.340 0.000 0.000 0.193 41 Q C 2.611 178.612 176.000 0.002 0.000 0.986 41 Q CA 2.764 58.549 55.803 -0.030 0.000 0.834 41 Q CB -1.007 27.716 28.738 -0.025 0.000 0.915 41 Q HN 0.962 nan 8.270 nan 0.000 0.483 42 R N 0.235 120.747 120.500 0.020 0.000 2.189 42 R HA -0.291 4.049 4.340 0.000 0.000 0.252 42 R C 2.682 179.020 176.300 0.064 0.000 1.134 42 R CA 4.418 60.544 56.100 0.044 0.000 0.954 42 R CB -2.260 28.061 30.300 0.036 0.000 0.890 42 R HN 1.054 nan 8.270 nan 0.000 0.443 43 R N -0.456 120.075 120.500 0.051 0.000 2.094 43 R HA 0.054 4.394 4.340 0.000 0.000 0.239 43 R C 3.002 179.343 176.300 0.068 0.000 1.137 43 R CA 3.506 59.642 56.100 0.060 0.000 0.943 43 R CB -1.953 28.411 30.300 0.106 0.000 0.850 43 R HN 1.311 nan 8.270 nan 0.000 0.433 44 I N 0.306 120.887 120.570 0.019 0.000 2.315 44 I HA 0.269 4.440 4.170 0.000 0.000 0.248 44 I C 3.157 179.302 176.117 0.047 0.000 1.117 44 I CA 2.383 63.691 61.300 0.013 0.000 1.404 44 I CB -1.489 36.487 38.000 -0.039 0.000 1.071 44 I HN 0.724 nan 8.210 nan 0.000 0.419 45 L N -1.539 119.716 121.223 0.055 0.000 2.291 45 L HA 0.014 4.354 4.340 0.000 0.000 0.214 45 L C 2.559 179.489 176.870 0.101 0.000 1.120 45 L CA 2.287 57.159 54.840 0.054 0.000 0.799 45 L CB -1.743 40.337 42.059 0.034 0.000 0.925 45 L HN 0.788 nan 8.230 nan 0.000 0.446 46 Y N 0.207 120.508 120.300 0.002 0.000 2.476 46 Y HA 0.256 4.806 4.550 0.000 0.000 0.283 46 Y C 2.792 178.700 175.900 0.013 0.000 1.109 46 Y CA 0.736 58.840 58.100 0.007 0.000 1.246 46 Y CB -0.309 38.159 38.460 0.013 0.000 1.068 46 Y HN 0.351 nan 8.280 nan 0.000 0.552 47 S N 0.984 116.870 115.700 0.311 0.000 2.368 47 S HA -0.249 4.221 4.470 0.000 0.000 0.225 47 S C 2.351 177.019 174.600 0.112 0.000 1.030 47 S CA 3.147 61.476 58.200 0.214 0.000 0.999 47 S CB -1.003 62.280 63.200 0.138 0.000 0.844 47 S HN 0.488 nan 8.310 nan 0.000 0.459 48 M N 1.212 120.854 119.600 0.071 0.000 2.065 48 M HA -0.118 4.362 4.480 0.000 0.000 0.259 48 M C 2.029 178.318 176.300 -0.019 0.000 1.069 48 M CA 2.694 58.007 55.300 0.022 0.000 1.110 48 M CB -2.044 30.561 32.600 0.009 0.000 1.328 48 M HN 0.766 nan 8.290 nan 0.000 0.405 49 N N -0.043 118.620 118.700 -0.061 0.000 2.006 49 N HA -0.203 4.537 4.740 0.000 0.000 0.196 49 N C 2.141 177.559 175.510 -0.153 0.000 1.070 49 N CA 3.046 56.008 53.050 -0.148 0.000 0.859 49 N CB -0.296 38.026 38.487 -0.275 0.000 1.060 49 N HN 0.599 nan 8.380 nan 0.000 0.424 50 K N -0.286 119.978 120.400 -0.227 0.000 2.169 50 K HA -0.294 4.026 4.320 0.000 0.000 0.213 50 K C 1.731 178.310 176.600 -0.035 0.000 1.050 50 K CA 2.803 59.024 56.287 -0.110 0.000 0.935 50 K CB -2.350 30.194 32.500 0.074 0.000 0.722 50 K HN 0.748 nan 8.250 nan 0.000 0.468 51 D N -1.340 119.054 120.400 -0.011 0.000 2.349 51 D HA 0.461 5.101 4.640 0.000 0.000 0.224 51 D C 0.924 177.217 176.300 -0.013 0.000 1.029 51 D CA 1.375 55.377 54.000 0.003 0.000 0.879 51 D CB -0.976 39.838 40.800 0.023 0.000 0.906 51 D HN 1.788 nan 8.370 nan 0.000 0.528 52 S N -2.127 113.553 115.700 -0.034 0.000 3.454 52 S HA 0.231 4.702 4.470 0.000 0.000 0.508 52 S C 0.601 175.183 174.600 -0.031 0.000 0.738 52 S CA 1.137 59.314 58.200 -0.038 0.000 1.383 52 S CB -2.531 60.652 63.200 -0.029 0.000 0.945 52 S HN 1.784 nan 8.310 nan 0.000 0.768 53 N N -0.087 118.588 118.700 -0.041 0.000 2.387 53 N HA 0.766 5.506 4.740 0.000 0.000 0.259 53 N C 0.805 176.276 175.510 -0.066 0.000 1.369 53 N CA 1.195 54.218 53.050 -0.045 0.000 0.867 53 N CB -0.168 38.299 38.487 -0.033 0.000 1.341 53 N HN 2.008 nan 8.380 nan 0.000 0.495 54 T N -2.579 111.938 114.554 -0.063 0.000 2.709 54 T HA 0.411 4.761 4.350 0.000 0.000 0.345 54 T C 1.805 176.453 174.700 -0.086 0.000 1.086 54 T CA 0.821 62.880 62.100 -0.068 0.000 1.084 54 T CB -0.679 68.155 68.868 -0.057 0.000 1.000 54 T HN 1.320 nan 8.240 nan 0.000 0.549 55 F N 0.411 120.311 119.950 -0.084 0.000 2.063 55 F HA 0.031 4.558 4.527 0.000 0.000 0.298 55 F C 2.717 178.462 175.800 -0.092 0.000 1.105 55 F CA 3.191 61.132 58.000 -0.097 0.000 1.215 55 F CB -2.020 36.940 39.000 -0.068 0.000 0.972 55 F HN 1.094 nan 8.300 nan 0.000 0.483 56 D N 0.210 120.573 120.400 -0.062 0.000 2.855 56 D HA -0.121 4.519 4.640 0.000 0.000 0.242 56 D C 1.615 177.882 176.300 -0.054 0.000 1.105 56 D CA 4.112 58.083 54.000 -0.048 0.000 0.977 56 D CB -1.522 39.255 40.800 -0.037 0.000 1.241 56 D HN 1.213 nan 8.370 nan 0.000 0.500 57 K N -0.747 119.619 120.400 -0.056 0.000 2.202 57 K HA 0.667 4.987 4.320 0.000 0.000 0.238 57 K C 1.174 177.738 176.600 -0.059 0.000 1.070 57 K CA 0.685 56.947 56.287 -0.042 0.000 0.859 57 K CB -0.823 31.658 32.500 -0.032 0.000 1.140 57 K HN 1.428 nan 8.250 nan 0.000 0.515 58 S N -1.177 114.513 115.700 -0.017 0.000 2.614 58 S HA 0.550 5.020 4.470 0.000 0.000 0.265 58 S C 0.011 174.622 174.600 0.020 0.000 1.303 58 S CA -0.383 57.835 58.200 0.030 0.000 1.000 58 S CB -0.138 63.105 63.200 0.071 0.000 0.935 58 S HN 0.452 nan 8.310 nan 0.000 0.551 59 Y N 1.129 121.439 120.300 0.018 0.000 2.544 59 Y HA 0.402 4.952 4.550 0.000 0.000 0.330 59 Y C 1.353 177.267 175.900 0.024 0.000 1.136 59 Y CA 0.564 58.678 58.100 0.023 0.000 1.417 59 Y CB 0.173 38.651 38.460 0.029 0.000 1.229 59 Y HN 0.858 nan 8.280 nan 0.000 0.532 60 R N 2.537 123.124 120.500 0.145 0.000 2.457 60 R HA 0.659 4.999 4.340 0.000 0.000 0.284 60 R C 0.580 176.954 176.300 0.124 0.000 1.024 60 R CA -0.295 55.868 56.100 0.106 0.000 1.025 60 R CB -0.120 30.218 30.300 0.064 0.000 1.063 60 R HN 0.800 nan 8.270 nan 0.000 0.493 61 K N 0.117 120.571 120.400 0.090 0.000 2.990 61 K HA 0.469 4.789 4.320 0.000 0.000 0.348 61 K C 1.704 178.360 176.600 0.092 0.000 1.055 61 K CA 1.884 58.218 56.287 0.079 0.000 1.075 61 K CB -0.982 31.542 32.500 0.039 0.000 0.940 61 K HN 1.493 nan 8.250 nan 0.000 0.452 62 S N -2.196 113.542 115.700 0.063 0.000 3.517 62 S HA 0.550 5.020 4.470 0.000 0.000 0.173 62 S C 2.323 176.940 174.600 0.028 0.000 0.785 62 S CA 1.577 59.824 58.200 0.077 0.000 0.932 62 S CB -0.733 62.503 63.200 0.060 0.000 1.213 62 S HN 1.803 nan 8.310 nan 0.000 0.772 63 A N 1.056 123.853 122.820 -0.039 0.000 2.040 63 A HA -0.301 4.019 4.320 0.000 0.000 0.232 63 A C 2.349 179.934 177.584 0.002 0.000 1.545 63 A CA 4.201 56.214 52.037 -0.041 0.000 0.720 63 A CB -1.799 17.165 19.000 -0.059 0.000 0.833 63 A HN 1.367 nan 8.150 nan 0.000 0.533 64 K N -2.044 118.366 120.400 0.015 0.000 2.044 64 K HA 0.205 4.526 4.320 0.000 0.000 0.204 64 K C 2.660 179.287 176.600 0.045 0.000 1.049 64 K CA 2.164 58.467 56.287 0.028 0.000 0.945 64 K CB -1.622 30.894 32.500 0.026 0.000 0.724 64 K HN 1.125 nan 8.250 nan 0.000 0.440 65 S N 1.056 116.791 115.700 0.058 0.000 2.357 65 S HA 0.278 4.748 4.470 0.000 0.000 0.221 65 S C 2.555 177.202 174.600 0.079 0.000 1.031 65 S CA 2.098 60.340 58.200 0.070 0.000 0.982 65 S CB -0.995 62.252 63.200 0.079 0.000 0.853 65 S HN 0.879 nan 8.310 nan 0.000 0.458 66 V N 1.406 121.376 119.914 0.094 0.000 2.220 66 V HA 0.106 4.226 4.120 0.000 0.000 0.242 66 V C 2.768 178.908 176.094 0.077 0.000 1.041 66 V CA 2.962 65.321 62.300 0.099 0.000 0.990 66 V CB -1.847 30.045 31.823 0.113 0.000 0.634 66 V HN 0.587 nan 8.190 nan 0.000 0.452 67 G N 0.428 109.262 108.800 0.057 0.000 2.900 67 G HA2 -0.512 3.448 3.960 0.000 0.000 0.255 67 G HA3 -0.512 3.448 3.960 0.000 0.000 0.255 67 G C 1.440 176.384 174.900 0.074 0.000 1.105 67 G CA 1.796 46.929 45.100 0.055 0.000 0.735 67 G HN 0.693 nan 8.290 nan 0.000 0.652 68 N N 0.740 119.482 118.700 0.070 0.000 2.120 68 N HA -0.057 4.683 4.740 0.000 0.000 0.188 68 N C 2.474 178.045 175.510 0.101 0.000 1.024 68 N CA 2.087 55.184 53.050 0.078 0.000 0.852 68 N CB -0.979 37.548 38.487 0.068 0.000 1.003 68 N HN 0.546 nan 8.380 nan 0.000 0.424 69 I N 0.477 121.105 120.570 0.097 0.000 2.163 69 I HA -0.028 4.142 4.170 0.000 0.000 0.243 69 I C 2.325 178.531 176.117 0.148 0.000 1.085 69 I CA 2.491 63.854 61.300 0.106 0.000 1.347 69 I CB -1.887 36.150 38.000 0.060 0.000 1.044 69 I HN 0.346 nan 8.210 nan 0.000 0.408 70 M N 0.778 120.459 119.600 0.135 0.000 2.866 70 M HA 0.646 5.126 4.480 0.000 0.000 0.231 70 M C 1.272 177.686 176.300 0.191 0.000 1.302 70 M CA 0.780 56.183 55.300 0.172 0.000 1.083 70 M CB -1.376 31.302 32.600 0.130 0.000 1.499 70 M HN 1.515 nan 8.290 nan 0.000 0.451 71 G N -1.313 107.622 108.800 0.226 0.000 4.446 71 G HA2 0.161 4.121 3.960 0.000 0.000 0.205 71 G HA3 0.161 4.121 3.960 0.000 0.000 0.205 71 G C 0.166 175.182 174.900 0.194 0.000 0.820 71 G CA 0.414 45.650 45.100 0.227 0.000 0.792 71 G HN 0.618 nan 8.290 nan 0.000 0.525 72 N N -1.533 117.293 118.700 0.210 0.000 2.081 72 N HA 0.325 5.065 4.740 0.000 0.000 0.230 72 N C 0.417 176.031 175.510 0.173 0.000 1.351 72 N CA 0.618 53.728 53.050 0.100 0.000 0.840 72 N CB 0.916 39.438 38.487 0.059 0.000 1.189 72 N HN 0.405 nan 8.380 nan 0.000 0.503 73 F N -0.360 119.826 119.950 0.394 0.000 3.266 73 F HA 0.331 4.858 4.527 0.000 0.000 0.360 73 F C -0.733 175.314 175.800 0.411 0.000 1.242 73 F CA -0.341 57.874 58.000 0.357 0.000 0.887 73 F CB 0.124 39.219 39.000 0.158 0.000 1.656 73 F HN 0.127 nan 8.300 nan 0.000 0.491 74 H N 0.186 119.414 119.070 0.264 0.000 3.287 74 H HA 0.477 5.033 4.556 0.000 0.000 0.329 74 H C -2.575 172.618 175.328 -0.225 0.000 1.130 74 H CA -1.352 54.703 56.048 0.011 0.000 1.593 74 H CB 2.541 32.355 29.762 0.087 0.000 1.916 74 H HN -0.077 nan 8.280 nan 0.000 0.503 75 P HA -0.188 nan 4.420 nan 0.000 0.214 75 P C 0.379 177.424 177.300 -0.425 0.000 1.163 75 P CA 1.265 63.816 63.100 -0.915 0.000 0.889 75 P CB 0.111 31.118 31.700 -1.154 0.000 0.790 76 H N -0.664 118.220 119.070 -0.310 0.000 2.861 76 H HA 0.044 4.600 4.556 0.000 0.000 0.391 76 H C 1.260 176.608 175.328 0.032 0.000 1.601 76 H CA 0.876 56.861 56.048 -0.105 0.000 1.467 76 H CB -0.567 29.155 29.762 -0.067 0.000 1.500 76 H HN 0.098 nan 8.280 nan 0.000 0.594 77 G N -1.393 107.517 108.800 0.183 0.000 2.651 77 G HA2 0.209 4.169 3.960 0.000 0.000 0.260 77 G HA3 0.209 4.169 3.960 0.000 0.000 0.260 77 G C 0.917 175.902 174.900 0.141 0.000 1.216 77 G CA 0.230 45.404 45.100 0.124 0.000 0.913 77 G HN 0.752 nan 8.290 nan 0.000 0.535 78 D N -0.916 119.543 120.400 0.098 0.000 2.077 78 D HA -0.124 4.516 4.640 0.000 0.000 0.196 78 D C 2.414 178.776 176.300 0.103 0.000 0.986 78 D CA 1.920 55.973 54.000 0.089 0.000 0.829 78 D CB -0.397 40.432 40.800 0.049 0.000 0.983 78 D HN 0.470 nan 8.370 nan 0.000 0.453 79 S N -0.983 114.775 115.700 0.096 0.000 2.603 79 S HA 0.234 4.704 4.470 0.000 0.000 0.220 79 S C 2.347 177.016 174.600 0.114 0.000 0.967 79 S CA 1.457 59.735 58.200 0.130 0.000 0.920 79 S CB -0.621 62.642 63.200 0.105 0.000 0.773 79 S HN 0.663 nan 8.310 nan 0.000 0.529 80 S N 1.566 117.321 115.700 0.091 0.000 2.355 80 S HA 0.038 4.508 4.470 0.000 0.000 0.222 80 S C 2.118 176.730 174.600 0.019 0.000 1.031 80 S CA 1.710 59.945 58.200 0.059 0.000 0.993 80 S CB -1.210 62.038 63.200 0.079 0.000 0.859 80 S HN 0.689 nan 8.310 nan 0.000 0.453 81 I N 0.549 121.135 120.570 0.027 0.000 2.060 81 I HA -0.038 4.132 4.170 0.000 0.000 0.233 81 I C 2.503 178.621 176.117 0.001 0.000 1.054 81 I CA 2.362 63.619 61.300 -0.072 0.000 1.318 81 I CB -1.731 36.257 38.000 -0.021 0.000 1.054 81 I HN 0.675 nan 8.210 nan 0.000 0.395 82 Y N 0.990 121.266 120.300 -0.040 0.000 2.089 82 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 82 Y C 2.429 178.317 175.900 -0.019 0.000 1.139 82 Y CA 2.531 60.619 58.100 -0.021 0.000 1.123 82 Y CB -0.678 37.785 38.460 0.005 0.000 0.980 82 Y HN 0.538 nan 8.280 nan 0.000 0.493 83 D N 0.346 120.820 120.400 0.124 0.000 2.653 83 D HA -0.409 4.231 4.640 0.000 0.000 0.199 83 D C 2.242 178.449 176.300 -0.155 0.000 1.042 83 D CA 2.494 56.483 54.000 -0.018 0.000 0.876 83 D CB -0.909 39.930 40.800 0.065 0.000 1.010 83 D HN 0.559 nan 8.370 nan 0.000 0.473 84 A N 0.440 123.197 122.820 -0.105 0.000 1.894 84 A HA -0.329 3.991 4.320 0.000 0.000 0.220 84 A C 2.422 179.895 177.584 -0.185 0.000 1.237 84 A CA 3.276 55.236 52.037 -0.128 0.000 0.660 84 A CB -1.141 17.791 19.000 -0.113 0.000 0.835 84 A HN 0.558 nan 8.150 nan 0.000 0.461 85 M N -0.528 118.939 119.600 -0.221 0.000 2.800 85 M HA -0.211 4.269 4.480 0.000 0.000 0.271 85 M C 2.212 178.334 176.300 -0.297 0.000 1.059 85 M CA 3.312 58.467 55.300 -0.240 0.000 1.071 85 M CB -0.875 31.578 32.600 -0.244 0.000 1.227 85 M HN 0.616 nan 8.290 nan 0.000 0.505 86 V N 0.161 119.773 119.914 -0.503 0.000 2.277 86 V HA -0.508 3.612 4.120 0.000 0.000 0.256 86 V C 2.208 178.154 176.094 -0.246 0.000 1.069 86 V CA 4.164 66.235 62.300 -0.381 0.000 1.096 86 V CB -1.753 29.816 31.823 -0.424 0.000 0.741 86 V HN 0.788 nan 8.190 nan 0.000 0.470 87 R N -0.763 119.599 120.500 -0.231 0.000 2.189 87 R HA -0.307 4.034 4.340 0.000 0.000 0.252 87 R C 2.311 178.484 176.300 -0.212 0.000 1.134 87 R CA 4.332 60.303 56.100 -0.216 0.000 0.954 87 R CB -0.530 29.668 30.300 -0.171 0.000 0.890 87 R HN 0.974 nan 8.270 nan 0.000 0.443 88 M N -0.350 119.148 119.600 -0.170 0.000 2.629 88 M HA 0.120 4.600 4.480 0.000 0.000 0.257 88 M C 2.444 178.669 176.300 -0.125 0.000 1.071 88 M CA 2.446 57.665 55.300 -0.135 0.000 1.077 88 M CB -1.512 31.027 32.600 -0.103 0.000 1.423 88 M HN 0.681 nan 8.290 nan 0.000 0.508 89 S N 0.009 115.624 115.700 -0.141 0.000 2.458 89 S HA 0.388 4.859 4.470 0.000 0.000 0.223 89 S C 1.530 176.052 174.600 -0.129 0.000 1.019 89 S CA 0.890 59.032 58.200 -0.096 0.000 0.937 89 S CB -0.442 62.718 63.200 -0.066 0.000 0.788 89 S HN 1.158 nan 8.310 nan 0.000 0.511 90 Q N 2.582 122.221 119.800 -0.267 0.000 2.431 90 Q HA 0.401 4.741 4.340 0.000 0.000 0.234 90 Q C 0.699 176.427 176.000 -0.453 0.000 1.203 90 Q CA -0.122 55.360 55.803 -0.536 0.000 0.902 90 Q CB -0.884 27.285 28.738 -0.948 0.000 1.455 90 Q HN 0.758 nan 8.270 nan 0.000 0.515 91 N N 0.789 119.374 118.700 -0.193 0.000 2.453 91 N HA -0.132 4.608 4.740 0.000 0.000 0.183 91 N C 0.912 176.442 175.510 0.032 0.000 1.041 91 N CA 1.243 54.270 53.050 -0.039 0.000 0.900 91 N CB 0.016 38.545 38.487 0.071 0.000 0.961 91 N HN 0.933 nan 8.380 nan 0.000 0.443 92 W N -1.489 119.822 121.300 0.018 0.000 3.305 92 W HA 0.538 5.198 4.660 0.000 0.000 0.392 92 W C 0.719 177.258 176.519 0.032 0.000 1.121 92 W CA -0.077 57.284 57.345 0.026 0.000 1.909 92 W CB -0.853 28.619 29.460 0.021 0.000 1.065 92 W HN 0.237 nan 8.180 nan 0.000 0.714 93 K N 0.216 120.466 120.400 -0.251 0.000 2.511 93 K HA 0.202 4.522 4.320 0.000 0.000 0.206 93 K C 0.514 177.057 176.600 -0.095 0.000 1.333 93 K CA 0.998 57.163 56.287 -0.202 0.000 0.957 93 K CB -0.676 31.575 32.500 -0.415 0.000 1.172 93 K HN 0.261 nan 8.250 nan 0.000 0.547 94 N N -0.442 118.196 118.700 -0.103 0.000 2.906 94 N HA 0.624 5.364 4.740 0.000 0.000 0.327 94 N C 1.355 176.845 175.510 -0.033 0.000 1.344 94 N CA 0.472 53.483 53.050 -0.066 0.000 0.823 94 N CB 0.690 39.126 38.487 -0.085 0.000 1.351 94 N HN 0.618 nan 8.380 nan 0.000 0.604 95 R N -0.938 119.539 120.500 -0.039 0.000 2.039 95 R HA 0.589 4.929 4.340 0.000 0.000 0.218 95 R C 1.396 177.684 176.300 -0.020 0.000 1.220 95 R CA 1.725 57.808 56.100 -0.028 0.000 0.993 95 R CB -1.431 28.841 30.300 -0.046 0.000 0.881 95 R HN 1.217 nan 8.270 nan 0.000 0.450 96 E N 0.699 120.882 120.200 -0.027 0.000 2.014 96 E HA 0.664 5.014 4.350 0.000 0.000 0.275 96 E C 0.255 176.836 176.600 -0.031 0.000 0.997 96 E CA -0.132 56.255 56.400 -0.022 0.000 0.804 96 E CB -0.732 28.956 29.700 -0.020 0.000 1.090 96 E HN 1.244 nan 8.360 nan 0.000 0.401 97 I N 1.109 121.660 120.570 -0.031 0.000 2.906 97 I HA 0.410 4.580 4.170 0.000 0.000 0.301 97 I C 1.820 177.914 176.117 -0.038 0.000 1.221 97 I CA 0.982 62.256 61.300 -0.044 0.000 1.435 97 I CB -0.516 37.462 38.000 -0.036 0.000 1.345 97 I HN 1.292 nan 8.210 nan 0.000 0.558 98 L N 4.648 125.843 121.223 -0.046 0.000 2.591 98 L HA 0.761 5.101 4.340 0.000 0.000 0.228 98 L C 0.797 177.643 176.870 -0.039 0.000 1.133 98 L CA 1.196 56.014 54.840 -0.038 0.000 0.880 98 L CB -1.587 40.451 42.059 -0.035 0.000 1.033 98 L HN 2.371 nan 8.230 nan 0.000 0.450 99 V N -1.737 118.151 119.914 -0.043 0.000 2.817 99 V HA 0.760 4.881 4.120 0.000 0.000 0.303 99 V C -0.347 175.735 176.094 -0.021 0.000 1.151 99 V CA -0.197 62.081 62.300 -0.036 0.000 0.929 99 V CB 1.016 32.817 31.823 -0.037 0.000 1.030 99 V HN 0.604 nan 8.190 nan 0.000 0.427 100 E N 3.527 123.719 120.200 -0.013 0.000 2.081 100 E HA 0.908 5.258 4.350 0.000 0.000 0.281 100 E C -0.113 176.558 176.600 0.118 0.000 0.986 100 E CA 0.215 56.636 56.400 0.035 0.000 0.796 100 E CB 1.331 31.041 29.700 0.015 0.000 1.085 100 E HN 2.506 nan 8.360 nan 0.000 0.398 101 M N -0.026 119.661 119.600 0.145 0.000 2.705 101 M HA 0.952 5.433 4.480 0.000 0.000 0.272 101 M C 0.535 176.967 176.300 0.221 0.000 1.172 101 M CA -0.003 55.426 55.300 0.215 0.000 0.901 101 M CB 0.686 33.361 32.600 0.125 0.000 1.516 101 M HN 1.877 nan 8.290 nan 0.000 0.530 102 H N -1.499 117.646 119.070 0.126 0.000 3.099 102 H HA 0.694 5.250 4.556 0.000 0.000 0.342 102 H C 0.518 175.847 175.328 0.002 0.000 1.054 102 H CA -0.586 55.474 56.048 0.021 0.000 1.328 102 H CB 0.821 30.500 29.762 -0.138 0.000 1.876 102 H HN 2.748 nan 8.280 nan 0.000 0.495 103 G N 0.091 108.904 108.800 0.021 0.000 2.953 103 G HA2 0.534 4.494 3.960 0.000 0.000 0.203 103 G HA3 0.534 4.494 3.960 0.000 0.000 0.203 103 G C 0.446 175.369 174.900 0.038 0.000 1.094 103 G CA 1.192 46.301 45.100 0.016 0.000 1.016 103 G HN 2.890 nan 8.290 nan 0.000 0.535 104 N N -3.063 115.665 118.700 0.046 0.000 3.222 104 N HA 0.281 5.021 4.740 0.000 0.000 0.251 104 N C 1.870 177.437 175.510 0.094 0.000 1.091 104 N CA 1.847 54.932 53.050 0.059 0.000 0.670 104 N CB -2.132 36.372 38.487 0.029 0.000 1.076 104 N HN 2.284 nan 8.380 nan 0.000 0.577 105 N N -0.619 118.147 118.700 0.110 0.000 2.000 105 N HA 0.510 5.250 4.740 0.000 0.000 0.198 105 N C 1.912 177.525 175.510 0.171 0.000 1.057 105 N CA 2.716 55.842 53.050 0.126 0.000 0.858 105 N CB -0.051 38.529 38.487 0.154 0.000 1.057 105 N HN 2.563 nan 8.380 nan 0.000 0.423 106 G N -3.667 105.295 108.800 0.269 0.000 2.380 106 G HA2 0.651 4.611 3.960 0.000 0.000 0.305 106 G HA3 0.651 4.611 3.960 0.000 0.000 0.305 106 G C -0.455 174.654 174.900 0.349 0.000 1.672 106 G CA 0.372 45.673 45.100 0.336 0.000 0.904 106 G HN 1.114 nan 8.290 nan 0.000 0.686 107 S N -0.111 115.647 115.700 0.097 0.000 2.593 107 S HA 0.683 5.153 4.470 0.000 0.000 0.269 107 S C 2.173 176.429 174.600 -0.572 0.000 1.334 107 S CA 0.877 58.972 58.200 -0.175 0.000 1.015 107 S CB 0.414 63.544 63.200 -0.116 0.000 0.912 107 S HN 2.309 nan 8.310 nan 0.000 0.541 108 M N 0.401 119.477 119.600 -0.873 0.000 2.435 108 M HA 0.288 4.768 4.480 0.000 0.000 0.262 108 M C 0.901 176.973 176.300 -0.378 0.000 1.065 108 M CA 2.310 57.060 55.300 -0.916 0.000 1.076 108 M CB -2.111 30.121 32.600 -0.612 0.000 1.403 108 M HN 1.057 nan 8.290 nan 0.000 0.454 109 D N -0.714 119.543 120.400 -0.238 0.000 2.442 109 D HA 0.595 5.235 4.640 0.000 0.000 0.254 109 D C 0.824 177.106 176.300 -0.031 0.000 1.069 109 D CA -0.303 53.637 54.000 -0.101 0.000 1.017 109 D CB 0.392 41.140 40.800 -0.086 0.000 1.172 109 D HN 0.989 nan 8.370 nan 0.000 0.561 110 G N -0.639 108.160 108.800 -0.002 0.000 2.444 110 G HA2 0.428 4.388 3.960 0.000 0.000 0.289 110 G HA3 0.428 4.388 3.960 0.000 0.000 0.289 110 G C 0.095 175.010 174.900 0.025 0.000 0.814 110 G CA 0.909 46.024 45.100 0.025 0.000 1.820 110 G HN 1.007 nan 8.290 nan 0.000 0.453 111 D N 4.244 124.674 120.400 0.051 0.000 2.438 111 D HA 0.551 5.191 4.640 0.000 0.000 0.257 111 D C -2.486 173.858 176.300 0.074 0.000 1.148 111 D CA -1.543 52.487 54.000 0.050 0.000 0.902 111 D CB 0.744 41.572 40.800 0.047 0.000 1.062 111 D HN 0.262 nan 8.370 nan 0.000 0.518 112 P HA 0.215 nan 4.420 nan 0.000 0.257 112 P C -2.231 175.110 177.300 0.069 0.000 1.189 112 P CA -0.456 62.682 63.100 0.063 0.000 0.780 112 P CB 0.259 31.986 31.700 0.045 0.000 0.772 113 P HA 0.255 nan 4.420 nan 0.000 0.272 113 P C -0.578 176.798 177.300 0.127 0.000 1.240 113 P CA -0.390 62.777 63.100 0.112 0.000 0.791 113 P CB 0.652 32.430 31.700 0.129 0.000 0.978 114 A N 1.128 124.029 122.820 0.134 0.000 2.304 114 A HA 0.619 4.939 4.320 0.000 0.000 0.301 114 A C 0.535 178.251 177.584 0.220 0.000 1.132 114 A CA -0.203 51.915 52.037 0.135 0.000 0.819 114 A CB 0.047 19.069 19.000 0.037 0.000 1.094 114 A HN 0.656 nan 8.150 nan 0.000 0.492 115 A N 0.884 123.821 122.820 0.195 0.000 2.377 115 A HA 0.367 4.687 4.320 0.000 0.000 0.274 115 A C 1.784 179.286 177.584 -0.137 0.000 1.178 115 A CA 1.107 53.156 52.037 0.019 0.000 0.836 115 A CB -0.560 18.455 19.000 0.025 0.000 1.111 115 A HN 2.166 nan 8.150 nan 0.000 0.517 116 M N -0.804 118.557 119.600 -0.398 0.000 2.549 116 M HA 0.153 4.634 4.480 0.000 0.000 0.260 116 M C 2.252 178.439 176.300 -0.189 0.000 1.076 116 M CA 2.563 57.619 55.300 -0.407 0.000 1.090 116 M CB -2.556 29.787 32.600 -0.428 0.000 1.418 116 M HN 1.239 nan 8.290 nan 0.000 0.486 117 R N -0.906 119.477 120.500 -0.196 0.000 2.120 117 R HA -0.053 4.287 4.340 0.000 0.000 0.234 117 R C 1.835 177.897 176.300 -0.396 0.000 1.123 117 R CA 2.255 58.142 56.100 -0.355 0.000 0.975 117 R CB -1.332 28.627 30.300 -0.570 0.000 0.866 117 R HN 0.884 nan 8.270 nan 0.000 0.446 118 Y N -0.380 119.908 120.300 -0.021 0.000 2.569 118 Y HA 0.373 4.923 4.550 0.000 0.000 0.278 118 Y C 2.224 178.140 175.900 0.026 0.000 1.130 118 Y CA 0.128 58.231 58.100 0.005 0.000 1.280 118 Y CB -0.479 37.988 38.460 0.013 0.000 1.379 118 Y HN 0.400 nan 8.280 nan 0.000 0.508 119 T N 1.234 115.928 114.554 0.233 0.000 2.906 119 T HA 0.401 4.751 4.350 0.000 0.000 0.329 119 T C 0.110 174.905 174.700 0.158 0.000 1.091 119 T CA 0.912 63.133 62.100 0.203 0.000 1.127 119 T CB -0.309 68.742 68.868 0.305 0.000 1.035 119 T HN 0.385 nan 8.240 nan 0.000 0.547 120 E N -0.509 119.779 120.200 0.147 0.000 2.308 120 E HA 0.786 5.136 4.350 0.000 0.000 0.275 120 E C -0.572 176.184 176.600 0.259 0.000 0.890 120 E CA -0.343 56.156 56.400 0.164 0.000 0.754 120 E CB 1.287 31.051 29.700 0.107 0.000 1.207 120 E HN 1.897 nan 8.360 nan 0.000 0.426 121 A N 1.419 124.409 122.820 0.282 0.000 2.529 121 A HA 1.048 5.368 4.320 0.000 0.000 0.296 121 A C -0.572 177.084 177.584 0.120 0.000 1.205 121 A CA -0.118 52.090 52.037 0.286 0.000 0.671 121 A CB 1.434 20.538 19.000 0.173 0.000 1.301 121 A HN 1.522 nan 8.150 nan 0.000 0.450 122 R N -2.209 118.284 120.500 -0.011 0.000 2.741 122 R HA 0.712 5.053 4.340 0.000 0.000 0.276 122 R C -0.821 175.419 176.300 -0.100 0.000 1.028 122 R CA -0.410 55.633 56.100 -0.095 0.000 0.865 122 R CB 0.449 30.611 30.300 -0.230 0.000 1.268 122 R HN 1.795 nan 8.270 nan 0.000 0.475 123 L N 0.428 121.599 121.223 -0.087 0.000 2.439 123 L HA 0.697 5.037 4.340 0.000 0.000 0.269 123 L C 0.834 177.655 176.870 -0.081 0.000 1.179 123 L CA 0.413 55.212 54.840 -0.068 0.000 0.828 123 L CB -0.269 41.755 42.059 -0.057 0.000 1.106 123 L HN 1.043 nan 8.230 nan 0.000 0.467 124 S N 0.435 116.099 115.700 -0.059 0.000 2.687 124 S HA 0.638 5.108 4.470 0.000 0.000 0.283 124 S C 1.201 175.774 174.600 -0.044 0.000 1.170 124 S CA 0.374 58.542 58.200 -0.053 0.000 1.008 124 S CB 0.360 63.538 63.200 -0.037 0.000 1.026 124 S HN 1.666 nan 8.310 nan 0.000 0.541 125 E N 1.096 121.273 120.200 -0.038 0.000 1.998 125 E HA 0.044 4.394 4.350 0.000 0.000 0.196 125 E C 2.455 179.041 176.600 -0.024 0.000 1.003 125 E CA 2.819 59.201 56.400 -0.031 0.000 0.829 125 E CB -2.013 27.673 29.700 -0.024 0.000 0.777 125 E HN 1.796 nan 8.360 nan 0.000 0.460 126 I N 1.525 122.084 120.570 -0.019 0.000 2.188 126 I HA -0.122 4.048 4.170 0.000 0.000 0.246 126 I C 3.053 179.161 176.117 -0.016 0.000 1.033 126 I CA 4.156 65.447 61.300 -0.015 0.000 1.307 126 I CB -1.888 36.103 38.000 -0.014 0.000 1.005 126 I HN 0.828 nan 8.210 nan 0.000 0.421 127 A N 0.418 123.225 122.820 -0.022 0.000 1.903 127 A HA -0.038 4.282 4.320 0.000 0.000 0.219 127 A C 2.943 180.514 177.584 -0.022 0.000 1.191 127 A CA 2.984 55.007 52.037 -0.023 0.000 0.638 127 A CB -1.809 17.173 19.000 -0.030 0.000 0.823 127 A HN 1.642 nan 8.150 nan 0.000 0.451 128 G N -1.686 107.097 108.800 -0.029 0.000 2.631 128 G HA2 -0.323 3.638 3.960 0.000 0.000 0.219 128 G HA3 -0.323 3.638 3.960 0.000 0.000 0.219 128 G C 1.688 176.575 174.900 -0.021 0.000 1.214 128 G CA 3.401 48.483 45.100 -0.031 0.000 0.785 128 G HN 1.303 nan 8.290 nan 0.000 0.596 129 Y N -0.272 120.020 120.300 -0.014 0.000 2.066 129 Y HA -0.211 4.339 4.550 0.000 0.000 0.235 129 Y C 3.628 179.527 175.900 -0.000 0.000 1.262 129 Y CA 4.276 62.373 58.100 -0.004 0.000 1.032 129 Y CB -1.408 37.054 38.460 0.004 0.000 0.832 129 Y HN 0.923 nan 8.280 nan 0.000 0.520 130 L N -0.106 121.119 121.223 0.004 0.000 2.191 130 L HA 0.337 4.677 4.340 0.000 0.000 0.212 130 L C 2.757 179.627 176.870 -0.001 0.000 1.103 130 L CA 2.679 57.526 54.840 0.011 0.000 0.769 130 L CB -1.808 40.262 42.059 0.019 0.000 0.908 130 L HN 1.640 nan 8.230 nan 0.000 0.438 131 L N -1.435 119.780 121.223 -0.014 0.000 2.791 131 L HA 0.704 5.044 4.340 0.000 0.000 0.239 131 L C 1.726 178.570 176.870 -0.042 0.000 1.203 131 L CA 0.953 55.775 54.840 -0.030 0.000 1.002 131 L CB -1.698 40.330 42.059 -0.052 0.000 1.295 131 L HN 0.890 nan 8.230 nan 0.000 0.504 132 Q N -0.343 119.440 119.800 -0.029 0.000 3.122 132 Q HA 0.483 4.823 4.340 0.000 0.000 0.360 132 Q C 0.519 176.501 176.000 -0.030 0.000 1.300 132 Q CA 1.054 56.838 55.803 -0.031 0.000 0.982 132 Q CB -0.850 27.875 28.738 -0.022 0.000 1.534 132 Q HN 1.701 nan 8.270 nan 0.000 0.474 133 D N -2.306 118.073 120.400 -0.035 0.000 4.398 133 D HA 0.157 4.797 4.640 0.000 0.000 0.135 133 D C 1.305 177.587 176.300 -0.030 0.000 0.416 133 D CA 0.586 54.567 54.000 -0.032 0.000 0.595 133 D CB -1.980 38.803 40.800 -0.028 0.000 1.645 133 D HN 1.202 nan 8.370 nan 0.000 0.054 134 I N -0.076 120.475 120.570 -0.032 0.000 2.423 134 I HA 0.285 4.456 4.170 0.000 0.000 0.254 134 I C 2.773 178.872 176.117 -0.031 0.000 1.151 134 I CA 3.414 64.702 61.300 -0.020 0.000 1.421 134 I CB -1.962 36.022 38.000 -0.026 0.000 1.079 134 I HN 1.055 nan 8.210 nan 0.000 0.431 135 E N 0.783 120.955 120.200 -0.046 0.000 2.095 135 E HA -0.223 4.127 4.350 0.000 0.000 0.212 135 E C 1.780 178.363 176.600 -0.030 0.000 1.044 135 E CA 3.041 59.415 56.400 -0.043 0.000 0.857 135 E CB -1.307 28.369 29.700 -0.040 0.000 0.764 135 E HN 1.354 nan 8.360 nan 0.000 0.462 136 K N -0.886 119.498 120.400 -0.026 0.000 2.399 136 K HA 0.725 5.045 4.320 0.000 0.000 0.247 136 K C 1.213 177.799 176.600 -0.023 0.000 1.036 136 K CA 0.401 56.673 56.287 -0.024 0.000 0.977 136 K CB -0.295 32.191 32.500 -0.023 0.000 1.272 136 K HN 0.922 nan 8.250 nan 0.000 0.501 137 K N 1.305 121.690 120.400 -0.025 0.000 3.256 137 K HA 0.341 4.661 4.320 0.000 0.000 0.285 137 K C 1.467 178.049 176.600 -0.029 0.000 1.086 137 K CA 1.107 57.376 56.287 -0.029 0.000 1.125 137 K CB -1.927 30.552 32.500 -0.035 0.000 1.292 137 K HN 1.057 nan 8.250 nan 0.000 0.312 138 T N 0.266 114.804 114.554 -0.026 0.000 2.571 138 T HA 0.361 4.711 4.350 0.000 0.000 0.225 138 T C 1.689 176.370 174.700 -0.031 0.000 1.319 138 T CA 1.871 63.953 62.100 -0.029 0.000 1.602 138 T CB -0.808 68.043 68.868 -0.028 0.000 0.979 138 T HN 1.220 nan 8.240 nan 0.000 0.379 139 V N 1.948 121.847 119.914 -0.026 0.000 2.999 139 V HA 0.470 4.590 4.120 0.000 0.000 0.307 139 V C -2.109 173.967 176.094 -0.029 0.000 1.084 139 V CA -1.269 61.015 62.300 -0.028 0.000 1.155 139 V CB -0.578 31.235 31.823 -0.016 0.000 0.975 139 V HN 0.511 nan 8.190 nan 0.000 0.490 140 P HA 0.596 nan 4.420 nan 0.000 0.281 140 P C -0.679 176.590 177.300 -0.051 0.000 1.252 140 P CA 0.537 63.610 63.100 -0.045 0.000 0.778 140 P CB 0.542 32.217 31.700 -0.041 0.000 0.895 141 F N 0.735 120.640 119.950 -0.076 0.000 2.551 141 F HA 0.810 5.338 4.527 0.000 0.000 0.316 141 F C -0.124 175.583 175.800 -0.154 0.000 1.089 141 F CA -0.968 56.974 58.000 -0.096 0.000 0.915 141 F CB 1.410 40.358 39.000 -0.087 0.000 1.186 141 F HN 0.607 nan 8.300 nan 0.000 0.456 142 A N 1.636 124.372 122.820 -0.139 0.000 2.464 142 A HA 0.891 5.211 4.320 0.000 0.000 0.268 142 A C -0.689 176.814 177.584 -0.134 0.000 1.244 142 A CA -0.793 51.164 52.037 -0.134 0.000 0.871 142 A CB 0.907 19.900 19.000 -0.013 0.000 1.400 142 A HN 1.031 nan 8.150 nan 0.000 0.455 143 W N -0.614 120.672 121.300 -0.024 0.000 2.332 143 W HA 0.462 5.122 4.660 0.000 0.000 0.351 143 W C 0.843 177.344 176.519 -0.030 0.000 1.195 143 W CA 0.152 57.478 57.345 -0.031 0.000 1.334 143 W CB 0.325 29.769 29.460 -0.027 0.000 1.206 143 W HN 1.083 nan 8.180 nan 0.000 0.637 144 N N 0.860 119.714 118.700 0.257 0.000 2.260 144 N HA 0.077 4.817 4.740 0.000 0.000 0.230 144 N C 0.485 176.057 175.510 0.103 0.000 1.323 144 N CA 0.860 53.964 53.050 0.091 0.000 0.897 144 N CB -0.002 38.448 38.487 -0.062 0.000 1.146 144 N HN 0.378 nan 8.380 nan 0.000 0.460 145 F N -2.608 117.357 119.950 0.025 0.000 2.179 145 F HA 0.195 4.722 4.527 0.000 0.000 0.292 145 F C 2.336 178.120 175.800 -0.026 0.000 1.089 145 F CA 1.313 59.308 58.000 -0.010 0.000 1.295 145 F CB -0.657 38.321 39.000 -0.037 0.000 1.041 145 F HN 0.449 nan 8.300 nan 0.000 0.487 146 D N -0.140 119.733 120.400 -0.878 0.000 2.384 146 D HA -0.064 4.576 4.640 0.000 0.000 0.222 146 D C 0.602 176.730 176.300 -0.287 0.000 0.976 146 D CA 1.105 54.785 54.000 -0.534 0.000 0.915 146 D CB -1.048 39.336 40.800 -0.694 0.000 0.896 146 D HN 0.461 nan 8.370 nan 0.000 0.523 147 D N -2.756 117.508 120.400 -0.227 0.000 2.800 147 D HA -0.150 4.490 4.640 0.000 0.000 0.232 147 D C 1.456 177.693 176.300 -0.104 0.000 1.137 147 D CA 1.435 55.332 54.000 -0.171 0.000 0.718 147 D CB -1.739 38.887 40.800 -0.290 0.000 1.084 147 D HN 0.732 nan 8.370 nan 0.000 0.432 148 T N -1.996 112.497 114.554 -0.102 0.000 3.031 148 T HA 0.438 4.788 4.350 0.000 0.000 0.236 148 T C 1.117 175.827 174.700 0.017 0.000 1.005 148 T CA 1.646 63.705 62.100 -0.068 0.000 1.230 148 T CB -0.022 68.766 68.868 -0.133 0.000 0.913 148 T HN 0.437 nan 8.240 nan 0.000 0.419 149 E N 0.065 120.272 120.200 0.011 0.000 3.099 149 E HA 0.722 5.072 4.350 0.000 0.000 0.259 149 E C 0.026 176.679 176.600 0.088 0.000 1.274 149 E CA -0.055 56.374 56.400 0.049 0.000 1.111 149 E CB -0.366 29.350 29.700 0.026 0.000 1.327 149 E HN 0.993 nan 8.360 nan 0.000 0.652 150 K N -1.213 119.201 120.400 0.023 0.000 2.350 150 K HA 0.832 5.152 4.320 0.000 0.000 0.241 150 K C -0.038 176.489 176.600 -0.122 0.000 0.994 150 K CA -0.016 56.245 56.287 -0.043 0.000 0.839 150 K CB 0.964 33.355 32.500 -0.182 0.000 1.244 150 K HN 1.328 nan 8.250 nan 0.000 0.443 151 E N 1.245 121.360 120.200 -0.141 0.000 2.288 151 E HA 0.705 5.055 4.350 0.000 0.000 0.268 151 E C -2.927 173.564 176.600 -0.182 0.000 0.885 151 E CA -2.042 54.212 56.400 -0.244 0.000 0.767 151 E CB 1.388 30.992 29.700 -0.159 0.000 1.220 151 E HN 0.527 nan 8.360 nan 0.000 0.427 152 P HA 0.350 nan 4.420 nan 0.000 0.271 152 P C -0.046 177.224 177.300 -0.050 0.000 1.216 152 P CA 0.463 63.526 63.100 -0.062 0.000 0.776 152 P CB 1.259 32.985 31.700 0.043 0.000 0.881 153 T N 1.296 115.833 114.554 -0.028 0.000 3.465 153 T HA 0.540 4.890 4.350 0.000 0.000 0.323 153 T C 0.390 175.085 174.700 -0.009 0.000 1.774 153 T CA -0.146 61.944 62.100 -0.017 0.000 1.348 153 T CB -1.322 67.535 68.868 -0.018 0.000 1.147 153 T HN 0.628 nan 8.240 nan 0.000 0.778 154 V N -0.387 119.528 119.914 0.001 0.000 3.070 154 V HA 0.384 4.504 4.120 0.000 0.000 0.437 154 V C 0.582 176.682 176.094 0.009 0.000 0.681 154 V CA -0.506 61.797 62.300 0.005 0.000 1.962 154 V CB -2.309 29.509 31.823 -0.008 0.000 2.447 154 V HN 2.038 nan 8.190 nan 0.000 0.488 155 L N 4.471 125.712 121.223 0.031 0.000 2.586 155 L HA 0.465 4.805 4.340 0.000 0.000 0.307 155 L C 0.175 177.042 176.870 -0.006 0.000 1.274 155 L CA 1.090 55.949 54.840 0.033 0.000 0.857 155 L CB -0.881 41.205 42.059 0.044 0.000 1.099 155 L HN 0.928 nan 8.230 nan 0.000 0.525 156 P HA 0.321 nan 4.420 nan 0.000 0.222 156 P C 0.509 177.765 177.300 -0.073 0.000 1.157 156 P CA 1.079 64.144 63.100 -0.058 0.000 0.816 156 P CB -0.004 31.667 31.700 -0.049 0.000 0.813 157 A N -0.726 122.079 122.820 -0.025 0.000 1.478 157 A HA 0.004 4.324 4.320 0.000 0.000 0.209 157 A C 1.363 178.972 177.584 0.042 0.000 1.187 157 A CA 0.191 52.237 52.037 0.016 0.000 0.583 157 A CB -1.650 17.380 19.000 0.050 0.000 1.272 157 A HN 0.334 nan 8.150 nan 0.000 0.177 158 A N 4.145 126.998 122.820 0.054 0.000 1.832 158 A HA 0.398 4.718 4.320 0.000 0.000 0.214 158 A C 1.771 179.448 177.584 0.154 0.000 1.200 158 A CA 2.126 54.215 52.037 0.088 0.000 0.610 158 A CB -0.745 18.280 19.000 0.043 0.000 0.842 158 A HN 2.505 nan 8.150 nan 0.000 0.444 159 F N 0.597 120.602 119.950 0.092 0.000 2.533 159 F HA 0.483 5.010 4.527 0.000 0.000 0.378 159 F C -1.860 173.990 175.800 0.083 0.000 1.070 159 F CA -1.786 56.249 58.000 0.058 0.000 1.172 159 F CB -0.988 38.024 39.000 0.021 0.000 1.085 159 F HN 0.195 nan 8.300 nan 0.000 0.552 160 P HA 0.101 nan 4.420 nan 0.000 0.233 160 P C 1.318 178.586 177.300 -0.054 0.000 1.576 160 P CA 1.204 64.211 63.100 -0.155 0.000 0.962 160 P CB -0.904 30.476 31.700 -0.532 0.000 1.859 161 N N 0.301 119.021 118.700 0.033 0.000 2.396 161 N HA -0.256 4.485 4.740 0.000 0.000 0.191 161 N C 1.803 177.308 175.510 -0.008 0.000 1.015 161 N CA 1.907 54.960 53.050 0.006 0.000 0.893 161 N CB -1.236 37.264 38.487 0.021 0.000 0.956 161 N HN 0.302 nan 8.380 nan 0.000 0.445 162 L N -1.160 120.067 121.223 0.007 0.000 2.072 162 L HA 0.582 4.923 4.340 0.000 0.000 0.205 162 L C 3.089 179.938 176.870 -0.035 0.000 1.079 162 L CA 2.270 57.113 54.840 0.004 0.000 0.752 162 L CB -1.509 40.580 42.059 0.049 0.000 0.906 162 L HN 0.956 nan 8.230 nan 0.000 0.436 163 L N -1.627 119.553 121.223 -0.072 0.000 2.640 163 L HA 0.739 5.079 4.340 0.000 0.000 0.230 163 L C 2.340 179.152 176.870 -0.098 0.000 1.123 163 L CA 1.402 56.191 54.840 -0.086 0.000 0.900 163 L CB -1.091 40.907 42.059 -0.101 0.000 1.146 163 L HN 0.705 nan 8.230 nan 0.000 0.484 164 V N -1.649 118.211 119.914 -0.090 0.000 3.590 164 V HA 0.305 4.425 4.120 0.000 0.000 0.265 164 V C 0.891 176.933 176.094 -0.085 0.000 1.239 164 V CA 0.751 62.997 62.300 -0.089 0.000 1.117 164 V CB -0.161 31.618 31.823 -0.074 0.000 0.818 164 V HN 0.642 nan 8.190 nan 0.000 0.451 177 D N -0.160 120.251 120.400 0.017 0.000 2.780 177 D HA 1.003 5.643 4.640 0.000 0.000 0.242 177 D C -0.075 176.236 176.300 0.019 0.000 1.135 177 D CA 0.004 54.017 54.000 0.021 0.000 0.859 177 D CB 1.492 42.311 40.800 0.032 0.000 1.530 177 D HN 1.798 nan 8.370 nan 0.000 0.493 178 I N 0.641 121.219 120.570 0.012 0.000 2.439 178 I HA 0.776 4.947 4.170 0.000 0.000 0.285 178 I C -2.863 173.242 176.117 -0.020 0.000 1.021 178 I CA -2.295 59.003 61.300 -0.003 0.000 1.091 178 I CB 1.466 39.459 38.000 -0.013 0.000 1.242 178 I HN 0.395 nan 8.210 nan 0.000 0.439 179 P HA 0.534 nan 4.420 nan 0.000 0.281 179 P C -2.668 174.492 177.300 -0.233 0.000 1.252 179 P CA -1.310 61.729 63.100 -0.103 0.000 0.778 179 P CB 0.162 31.823 31.700 -0.066 0.000 0.895 180 P HA 0.079 nan 4.420 nan 0.000 0.267 180 P C 0.263 177.350 177.300 -0.355 0.000 1.195 180 P CA 1.008 63.905 63.100 -0.339 0.000 0.773 180 P CB 0.147 31.602 31.700 -0.407 0.000 0.837 181 H N -1.715 117.225 119.070 -0.218 0.000 4.163 181 H HA 0.684 5.240 4.556 0.000 0.000 0.404 181 H C -0.513 174.747 175.328 -0.113 0.000 1.538 181 H CA -0.109 55.838 56.048 -0.168 0.000 1.059 181 H CB 0.690 30.378 29.762 -0.124 0.000 1.175 181 H HN 0.482 nan 8.280 nan 0.000 0.763 182 N N -1.080 117.574 118.700 -0.078 0.000 2.371 182 N HA 0.474 5.214 4.740 0.000 0.000 0.291 182 N C 1.532 177.014 175.510 -0.046 0.000 1.053 182 N CA 0.802 53.821 53.050 -0.052 0.000 0.870 182 N CB 0.687 39.154 38.487 -0.033 0.000 1.503 182 N HN 1.539 nan 8.380 nan 0.000 0.485 183 L N 1.591 122.788 121.223 -0.043 0.000 2.171 183 L HA -0.075 4.265 4.340 0.000 0.000 0.216 183 L C 2.912 179.761 176.870 -0.036 0.000 1.084 183 L CA 3.281 58.095 54.840 -0.043 0.000 0.771 183 L CB -2.271 39.769 42.059 -0.030 0.000 0.890 183 L HN 1.036 nan 8.230 nan 0.000 0.437 184 A N -0.880 121.927 122.820 -0.022 0.000 1.840 184 A HA 0.110 4.430 4.320 0.000 0.000 0.214 184 A C 2.506 180.092 177.584 0.002 0.000 1.198 184 A CA 2.323 54.356 52.037 -0.007 0.000 0.608 184 A CB -1.061 17.941 19.000 0.002 0.000 0.839 184 A HN 1.100 nan 8.150 nan 0.000 0.443 185 E N -0.478 119.725 120.200 0.004 0.000 2.130 185 E HA -0.026 4.324 4.350 0.000 0.000 0.196 185 E C 2.163 178.760 176.600 -0.004 0.000 0.998 185 E CA 2.264 58.679 56.400 0.025 0.000 0.806 185 E CB -1.600 28.109 29.700 0.014 0.000 0.738 185 E HN 1.192 nan 8.360 nan 0.000 0.459 186 V N 0.553 120.440 119.914 -0.045 0.000 2.488 186 V HA 0.205 4.325 4.120 0.000 0.000 0.246 186 V C 3.015 179.041 176.094 -0.113 0.000 1.046 186 V CA 3.083 65.329 62.300 -0.090 0.000 1.053 186 V CB -0.723 31.031 31.823 -0.115 0.000 0.679 186 V HN 0.718 nan 8.190 nan 0.000 0.458 187 I N 0.771 121.290 120.570 -0.085 0.000 2.233 187 I HA -0.027 4.143 4.170 0.000 0.000 0.243 187 I C 2.414 178.475 176.117 -0.093 0.000 1.093 187 I CA 2.818 64.070 61.300 -0.081 0.000 1.380 187 I CB -1.745 36.227 38.000 -0.048 0.000 1.067 187 I HN 0.596 nan 8.210 nan 0.000 0.413 188 D N 0.630 120.988 120.400 -0.070 0.000 2.103 188 D HA -0.107 4.534 4.640 0.000 0.000 0.190 188 D C 2.483 178.578 176.300 -0.342 0.000 0.997 188 D CA 3.062 57.008 54.000 -0.090 0.000 0.833 188 D CB -0.940 39.897 40.800 0.061 0.000 0.961 188 D HN 1.126 nan 8.370 nan 0.000 0.447 189 A N 0.793 123.411 122.820 -0.338 0.000 1.859 189 A HA 0.140 4.460 4.320 0.000 0.000 0.218 189 A C 2.910 180.324 177.584 -0.282 0.000 1.209 189 A CA 3.574 55.340 52.037 -0.452 0.000 0.639 189 A CB -1.291 17.621 19.000 -0.147 0.000 0.835 189 A HN 1.341 nan 8.150 nan 0.000 0.450 190 A N -0.460 122.255 122.820 -0.176 0.000 1.940 190 A HA -0.036 4.284 4.320 0.000 0.000 0.221 190 A C 2.472 179.995 177.584 -0.102 0.000 1.190 190 A CA 3.414 55.376 52.037 -0.125 0.000 0.647 190 A CB -1.611 17.311 19.000 -0.130 0.000 0.821 190 A HN 1.397 nan 8.150 nan 0.000 0.457 191 V N -1.505 118.338 119.914 -0.118 0.000 2.219 191 V HA -0.295 3.825 4.120 0.000 0.000 0.248 191 V C 2.470 178.497 176.094 -0.112 0.000 1.053 191 V CA 2.813 65.055 62.300 -0.097 0.000 1.009 191 V CB -1.280 30.492 31.823 -0.085 0.000 0.636 191 V HN 0.620 nan 8.190 nan 0.000 0.445 192 Y N 0.332 120.429 120.300 -0.337 0.000 2.069 192 Y HA -0.410 4.140 4.550 0.000 0.000 0.278 192 Y C 2.996 178.799 175.900 -0.162 0.000 1.175 192 Y CA 4.545 62.459 58.100 -0.309 0.000 1.134 192 Y CB -0.200 37.888 38.460 -0.619 0.000 0.965 192 Y HN 0.483 nan 8.280 nan 0.000 0.498 193 M N 0.090 119.636 119.600 -0.090 0.000 2.073 193 M HA -0.140 4.340 4.480 0.000 0.000 0.258 193 M C 2.453 178.678 176.300 -0.125 0.000 1.070 193 M CA 3.181 58.428 55.300 -0.087 0.000 1.103 193 M CB -2.542 30.041 32.600 -0.028 0.000 1.321 193 M HN 0.535 nan 8.290 nan 0.000 0.405 194 I N 1.294 121.805 120.570 -0.098 0.000 2.110 194 I HA -0.184 3.986 4.170 0.000 0.000 0.226 194 I C 2.424 178.470 176.117 -0.118 0.000 1.001 194 I CA 4.284 65.535 61.300 -0.081 0.000 1.309 194 I CB -2.138 35.828 38.000 -0.058 0.000 1.022 194 I HN 0.774 nan 8.210 nan 0.000 0.384 195 D N -0.237 120.079 120.400 -0.140 0.000 2.265 195 D HA 0.061 4.701 4.640 0.000 0.000 0.208 195 D C 1.256 177.435 176.300 -0.202 0.000 0.977 195 D CA 2.065 55.980 54.000 -0.142 0.000 0.871 195 D CB -1.262 39.465 40.800 -0.122 0.000 0.925 195 D HN 1.917 nan 8.370 nan 0.000 0.485 196 H N -0.856 118.019 119.070 -0.325 0.000 2.675 196 H HA 0.623 5.179 4.556 0.000 0.000 0.258 196 H C -1.964 173.214 175.328 -0.250 0.000 1.271 196 H CA -1.139 54.696 56.048 -0.356 0.000 1.462 196 H CB 0.998 30.353 29.762 -0.679 0.000 1.467 196 H HN 0.085 nan 8.280 nan 0.000 0.501 197 P HA -0.144 nan 4.420 nan 0.000 0.205 197 P C 1.255 178.531 177.300 -0.041 0.000 1.181 197 P CA 2.540 65.597 63.100 -0.071 0.000 0.933 197 P CB -0.295 31.377 31.700 -0.048 0.000 0.775 198 T N -1.425 113.113 114.554 -0.027 0.000 2.734 198 T HA 0.379 4.729 4.350 0.000 0.000 0.269 198 T C -0.005 174.710 174.700 0.025 0.000 0.964 198 T CA -0.352 61.749 62.100 0.002 0.000 1.226 198 T CB -1.049 67.820 68.868 0.002 0.000 0.910 198 T HN 0.251 nan 8.240 nan 0.000 0.534 199 A N 2.212 125.069 122.820 0.062 0.000 2.402 199 A HA 0.799 5.119 4.320 0.000 0.000 0.291 199 A C 0.257 177.916 177.584 0.124 0.000 1.051 199 A CA -0.845 51.276 52.037 0.139 0.000 0.716 199 A CB 0.815 19.957 19.000 0.237 0.000 1.223 199 A HN 1.247 nan 8.150 nan 0.000 0.425 200 K N 0.310 120.780 120.400 0.118 0.000 2.469 200 K HA 0.473 4.793 4.320 0.000 0.000 0.274 200 K C 1.173 177.826 176.600 0.088 0.000 0.983 200 K CA 0.541 56.878 56.287 0.084 0.000 0.974 200 K CB -0.542 31.998 32.500 0.067 0.000 0.913 200 K HN 2.026 nan 8.250 nan 0.000 0.493 201 I N 0.977 121.583 120.570 0.060 0.000 2.830 201 I HA 0.022 4.192 4.170 0.000 0.000 0.263 201 I C 2.273 178.412 176.117 0.035 0.000 1.230 201 I CA 2.387 63.719 61.300 0.053 0.000 1.480 201 I CB -1.947 36.076 38.000 0.038 0.000 1.095 201 I HN 0.904 nan 8.210 nan 0.000 0.455 202 D N 0.870 121.285 120.400 0.025 0.000 2.103 202 D HA -0.085 4.555 4.640 0.000 0.000 0.199 202 D C 2.423 178.706 176.300 -0.028 0.000 0.978 202 D CA 2.066 56.065 54.000 -0.001 0.000 0.829 202 D CB -0.558 40.242 40.800 -0.000 0.000 0.981 202 D HN 0.746 nan 8.370 nan 0.000 0.464 203 K N -0.423 119.969 120.400 -0.014 0.000 2.217 203 K HA 0.478 4.798 4.320 0.000 0.000 0.202 203 K C 2.540 179.084 176.600 -0.094 0.000 1.051 203 K CA 1.496 57.735 56.287 -0.081 0.000 0.952 203 K CB -1.367 31.120 32.500 -0.021 0.000 0.736 203 K HN 1.091 nan 8.250 nan 0.000 0.453 204 L N -0.921 120.336 121.223 0.055 0.000 2.341 204 L HA 0.473 4.813 4.340 0.000 0.000 0.214 204 L C 3.096 180.059 176.870 0.154 0.000 1.115 204 L CA 2.096 57.056 54.840 0.200 0.000 0.820 204 L CB -1.786 40.377 42.059 0.174 0.000 0.944 204 L HN 0.680 nan 8.230 nan 0.000 0.452 205 M N -0.255 119.361 119.600 0.027 0.000 2.557 205 M HA 0.216 4.696 4.480 0.000 0.000 0.259 205 M C 2.238 178.487 176.300 -0.086 0.000 1.086 205 M CA 2.116 57.412 55.300 -0.007 0.000 1.096 205 M CB -2.114 30.475 32.600 -0.018 0.000 1.424 205 M HN 0.908 nan 8.290 nan 0.000 0.488 206 E N -0.101 119.963 120.200 -0.226 0.000 2.153 206 E HA -0.121 4.229 4.350 0.000 0.000 0.194 206 E C 1.589 177.898 176.600 -0.484 0.000 0.988 206 E CA 1.791 57.931 56.400 -0.434 0.000 0.811 206 E CB -1.144 28.133 29.700 -0.705 0.000 0.746 206 E HN 0.936 nan 8.360 nan 0.000 0.466 207 F N -0.749 119.136 119.950 -0.107 0.000 2.446 207 F HA 0.421 4.948 4.527 0.000 0.000 0.292 207 F C 1.685 177.448 175.800 -0.061 0.000 1.096 207 F CA 0.857 58.806 58.000 -0.084 0.000 1.438 207 F CB 0.587 39.534 39.000 -0.088 0.000 1.107 207 F HN 0.244 nan 8.300 nan 0.000 0.546 208 L N 0.175 121.464 121.223 0.109 0.000 2.457 208 L HA 0.556 4.896 4.340 0.000 0.000 0.252 208 L C -2.012 174.863 176.870 0.008 0.000 1.132 208 L CA -1.477 53.389 54.840 0.043 0.000 0.938 208 L CB -0.250 41.831 42.059 0.036 0.000 1.246 208 L HN -0.210 nan 8.230 nan 0.000 0.476 209 P HA 0.085 nan 4.420 nan 0.000 0.220 209 P C 0.951 178.249 177.300 -0.003 0.000 1.144 209 P CA 1.762 64.852 63.100 -0.018 0.000 0.800 209 P CB 0.379 32.067 31.700 -0.020 0.000 0.772 210 G N -2.264 106.534 108.800 -0.002 0.000 2.313 210 G HA2 0.351 4.311 3.960 0.000 0.000 0.296 210 G HA3 0.351 4.311 3.960 0.000 0.000 0.296 210 G C -3.318 171.566 174.900 -0.027 0.000 1.356 210 G CA -0.866 44.234 45.100 0.000 0.000 0.833 210 G HN -0.307 nan 8.290 nan 0.000 0.552 211 P HA 0.492 nan 4.420 nan 0.000 0.280 211 P C -0.323 176.830 177.300 -0.245 0.000 1.244 211 P CA 0.309 63.301 63.100 -0.180 0.000 0.784 211 P CB 0.822 32.377 31.700 -0.242 0.000 0.913 212 D N 2.745 122.980 120.400 -0.275 0.000 2.249 212 D HA 0.435 5.075 4.640 0.000 0.000 0.246 212 D C -0.790 175.284 176.300 -0.377 0.000 1.114 212 D CA -0.421 53.463 54.000 -0.193 0.000 0.854 212 D CB 0.079 40.826 40.800 -0.088 0.000 1.132 212 D HN 0.233 nan 8.370 nan 0.000 0.461 213 F N 1.874 121.834 119.950 0.015 0.000 2.420 213 F HA 0.381 4.908 4.527 0.000 0.000 0.342 213 F C -0.711 175.108 175.800 0.031 0.000 1.113 213 F CA -1.884 56.130 58.000 0.023 0.000 1.059 213 F CB 2.204 41.220 39.000 0.027 0.000 1.128 213 F HN 0.290 nan 8.300 nan 0.000 0.475 214 P HA -0.102 nan 4.420 nan 0.000 0.217 214 P C 0.484 177.880 177.300 0.159 0.000 1.148 214 P CA 1.560 64.747 63.100 0.145 0.000 0.828 214 P CB -0.166 31.620 31.700 0.144 0.000 0.783 219 I N 1.828 122.427 120.570 0.048 0.000 2.412 219 I HA 0.946 5.116 4.170 0.000 0.000 0.296 219 I C -0.114 176.022 176.117 0.031 0.000 0.987 219 I CA -0.968 60.360 61.300 0.046 0.000 1.180 219 I CB 1.274 39.337 38.000 0.105 0.000 1.340 219 I HN 1.654 nan 8.210 nan 0.000 0.455 220 Q N 3.492 123.303 119.800 0.018 0.000 2.282 220 Q HA 0.736 5.076 4.340 0.000 0.000 0.260 220 Q C 0.372 176.382 176.000 0.017 0.000 0.964 220 Q CA -0.007 55.804 55.803 0.013 0.000 0.880 220 Q CB 1.278 30.019 28.738 0.004 0.000 1.286 220 Q HN 2.868 nan 8.270 nan 0.000 0.445 221 G N 0.911 109.721 108.800 0.016 0.000 2.370 221 G HA2 0.060 4.020 3.960 0.000 0.000 0.225 221 G HA3 0.060 4.020 3.960 0.000 0.000 0.225 221 G C 0.538 175.448 174.900 0.017 0.000 1.109 221 G CA 0.705 45.816 45.100 0.017 0.000 0.871 221 G HN 0.990 nan 8.290 nan 0.000 0.498 222 R N -0.162 120.345 120.500 0.012 0.000 2.132 222 R HA 0.005 4.345 4.340 0.000 0.000 0.233 222 R C 2.468 178.772 176.300 0.007 0.000 1.125 222 R CA 3.203 59.308 56.100 0.008 0.000 0.914 222 R CB -1.898 28.403 30.300 0.002 0.000 0.845 222 R HN 1.610 nan 8.270 nan 0.000 0.431 223 D N -0.699 119.703 120.400 0.005 0.000 2.200 223 D HA -0.232 4.408 4.640 0.000 0.000 0.192 223 D C 2.251 178.556 176.300 0.008 0.000 1.008 223 D CA 3.841 57.844 54.000 0.005 0.000 0.872 223 D CB -0.864 39.938 40.800 0.004 0.000 0.923 223 D HN 0.883 nan 8.370 nan 0.000 0.447 224 E N -0.568 119.639 120.200 0.012 0.000 2.016 224 E HA 0.212 4.563 4.350 0.000 0.000 0.190 224 E C 2.739 179.350 176.600 0.019 0.000 0.985 224 E CA 2.347 58.756 56.400 0.015 0.000 0.802 224 E CB -1.391 28.319 29.700 0.018 0.000 0.762 224 E HN 1.464 nan 8.360 nan 0.000 0.448 225 I N 1.916 122.499 120.570 0.022 0.000 2.145 225 I HA -0.126 4.045 4.170 0.000 0.000 0.244 225 I C 3.001 179.127 176.117 0.016 0.000 1.075 225 I CA 4.038 65.352 61.300 0.023 0.000 1.332 225 I CB -2.182 35.833 38.000 0.026 0.000 1.033 225 I HN 0.703 nan 8.210 nan 0.000 0.410 226 K N 0.539 120.946 120.400 0.012 0.000 2.063 226 K HA -0.180 4.140 4.320 0.000 0.000 0.208 226 K C 2.555 179.161 176.600 0.011 0.000 1.048 226 K CA 3.021 59.313 56.287 0.008 0.000 0.928 226 K CB -1.551 30.951 32.500 0.003 0.000 0.713 226 K HN 1.072 nan 8.250 nan 0.000 0.442 227 K N 0.221 120.628 120.400 0.012 0.000 2.167 227 K HA 0.481 4.801 4.320 0.000 0.000 0.203 227 K C 2.612 179.221 176.600 0.015 0.000 1.052 227 K CA 1.364 57.658 56.287 0.013 0.000 0.956 227 K CB -0.903 31.604 32.500 0.012 0.000 0.735 227 K HN 0.749 nan 8.250 nan 0.000 0.451 228 A N -0.117 122.713 122.820 0.017 0.000 1.972 228 A HA 0.098 4.419 4.320 0.000 0.000 0.219 228 A C 2.581 180.176 177.584 0.017 0.000 1.169 228 A CA 2.024 54.072 52.037 0.018 0.000 0.635 228 A CB -1.099 17.915 19.000 0.022 0.000 0.810 228 A HN 1.129 nan 8.150 nan 0.000 0.446 229 Y N -1.925 118.385 120.300 0.016 0.000 2.352 229 Y HA 0.127 4.677 4.550 0.000 0.000 0.292 229 Y C 2.489 178.400 175.900 0.018 0.000 1.136 229 Y CA 2.326 60.435 58.100 0.016 0.000 1.227 229 Y CB -1.077 37.394 38.460 0.017 0.000 0.991 229 Y HN 0.654 nan 8.280 nan 0.000 0.545 230 E N -0.923 119.288 120.200 0.018 0.000 2.389 230 E HA 0.150 4.500 4.350 0.000 0.000 0.199 230 E C 1.944 178.554 176.600 0.017 0.000 0.978 230 E CA 1.155 57.566 56.400 0.019 0.000 0.912 230 E CB -1.305 28.407 29.700 0.020 0.000 0.907 230 E HN 0.787 nan 8.360 nan 0.000 0.494 231 T N -1.369 113.195 114.554 0.016 0.000 3.014 231 T HA 0.386 4.736 4.350 0.000 0.000 0.263 231 T C 2.201 176.910 174.700 0.016 0.000 1.078 231 T CA 1.753 63.863 62.100 0.016 0.000 1.135 231 T CB -0.242 68.636 68.868 0.015 0.000 0.895 231 T HN 1.423 nan 8.240 nan 0.000 0.480 232 G N -0.647 108.163 108.800 0.016 0.000 2.179 232 G HA2 0.321 4.282 3.960 0.000 0.000 0.260 232 G HA3 0.321 4.282 3.960 0.000 0.000 0.260 232 G C 0.283 175.194 174.900 0.018 0.000 0.977 232 G CA 1.215 46.325 45.100 0.016 0.000 0.641 232 G HN 1.574 nan 8.290 nan 0.000 0.533 233 K N -1.265 119.146 120.400 0.019 0.000 2.597 233 K HA 1.060 5.380 4.320 0.000 0.000 0.282 233 K C 0.506 177.119 176.600 0.021 0.000 0.975 233 K CA 0.788 57.088 56.287 0.021 0.000 0.867 233 K CB 1.227 33.738 32.500 0.019 0.000 1.465 233 K HN 2.239 nan 8.250 nan 0.000 0.417 234 G N -1.647 107.167 108.800 0.024 0.000 2.327 234 G HA2 0.754 4.714 3.960 0.000 0.000 0.291 234 G HA3 0.754 4.714 3.960 0.000 0.000 0.291 234 G C -1.336 173.580 174.900 0.027 0.000 1.290 234 G CA 0.735 45.849 45.100 0.023 0.000 0.857 234 G HN 1.764 nan 8.290 nan 0.000 0.520 235 R N -1.551 118.964 120.500 0.025 0.000 2.538 235 R HA 1.058 5.398 4.340 0.000 0.000 0.292 235 R C 0.029 176.345 176.300 0.026 0.000 1.008 235 R CA 0.522 56.637 56.100 0.025 0.000 0.896 235 R CB 0.754 31.064 30.300 0.017 0.000 1.187 235 R HN 2.424 nan 8.270 nan 0.000 0.440 236 V N 0.116 120.050 119.914 0.033 0.000 4.247 236 V HA 1.028 5.148 4.120 0.000 0.000 0.284 236 V C 0.664 176.767 176.094 0.015 0.000 1.349 236 V CA -0.138 62.182 62.300 0.033 0.000 0.885 236 V CB 1.001 32.861 31.823 0.062 0.000 1.296 236 V HN 1.823 nan 8.190 nan 0.000 0.458 237 V N -2.352 117.568 119.914 0.010 0.000 3.178 237 V HA 0.950 5.070 4.120 0.000 0.000 0.302 237 V C -0.629 175.446 176.094 -0.032 0.000 1.262 237 V CA -0.434 61.858 62.300 -0.014 0.000 1.030 237 V CB 1.401 33.219 31.823 -0.008 0.000 1.074 237 V HN 2.389 nan 8.190 nan 0.000 0.438 238 V N 0.884 120.762 119.914 -0.059 0.000 2.733 238 V HA 1.081 5.201 4.120 0.000 0.000 0.306 238 V C -0.305 175.751 176.094 -0.064 0.000 1.084 238 V CA -0.472 61.774 62.300 -0.090 0.000 0.905 238 V CB 1.485 33.196 31.823 -0.187 0.000 1.010 238 V HN 2.161 nan 8.190 nan 0.000 0.424 239 R N 2.894 123.365 120.500 -0.048 0.000 2.686 239 R HA 1.018 5.358 4.340 0.000 0.000 0.286 239 R C 0.240 176.523 176.300 -0.029 0.000 0.969 239 R CA 0.172 56.253 56.100 -0.032 0.000 0.898 239 R CB 0.918 31.207 30.300 -0.018 0.000 1.183 239 R HN 2.568 nan 8.270 nan 0.000 0.456 244 I N -1.236 119.331 120.570 -0.006 0.000 2.730 244 I HA 1.039 5.209 4.170 0.000 0.000 0.298 244 I C 0.049 176.163 176.117 -0.006 0.000 1.089 244 I CA 0.308 61.604 61.300 -0.006 0.000 1.041 244 I CB 0.549 38.546 38.000 -0.006 0.000 1.235 244 I HN 1.908 nan 8.210 nan 0.000 0.423 245 E N 2.222 122.419 120.200 -0.006 0.000 2.437 245 E HA 0.929 5.279 4.350 0.000 0.000 0.280 245 E C -0.502 176.094 176.600 -0.005 0.000 1.044 245 E CA -0.349 56.048 56.400 -0.005 0.000 0.826 245 E CB 0.989 30.686 29.700 -0.006 0.000 1.358 245 E HN 2.344 nan 8.360 nan 0.000 0.459 246 K N 0.033 120.430 120.400 -0.005 0.000 2.293 246 K HA 0.883 5.203 4.320 0.000 0.000 0.267 246 K C 0.424 177.021 176.600 -0.005 0.000 1.010 246 K CA -0.015 56.269 56.287 -0.005 0.000 0.875 246 K CB 0.204 32.702 32.500 -0.004 0.000 1.106 246 K HN 1.995 nan 8.250 nan 0.000 0.450 247 L N 0.643 121.863 121.223 -0.005 0.000 2.466 247 L HA 0.872 5.212 4.340 0.000 0.000 0.257 247 L C 1.167 178.034 176.870 -0.005 0.000 1.189 247 L CA -0.378 54.458 54.840 -0.005 0.000 0.813 247 L CB -0.830 41.226 42.059 -0.006 0.000 1.118 247 L HN 1.226 nan 8.230 nan 0.000 0.471 248 K N 0.489 120.886 120.400 -0.005 0.000 2.414 248 K HA 0.530 4.850 4.320 0.000 0.000 0.272 248 K C 1.544 178.142 176.600 -0.004 0.000 0.993 248 K CA 0.566 56.850 56.287 -0.004 0.000 0.964 248 K CB -0.250 32.247 32.500 -0.004 0.000 0.925 248 K HN 2.866 nan 8.250 nan 0.000 0.487 249 G N -0.320 108.478 108.800 -0.004 0.000 2.176 249 G HA2 0.234 4.194 3.960 0.000 0.000 0.253 249 G HA3 0.234 4.194 3.960 0.000 0.000 0.253 249 G C 1.249 176.147 174.900 -0.004 0.000 0.979 249 G CA 0.876 45.974 45.100 -0.004 0.000 0.641 249 G HN 2.574 nan 8.290 nan 0.000 0.530 250 G N -1.829 106.969 108.800 -0.004 0.000 2.851 250 G HA2 0.527 4.487 3.960 0.000 0.000 0.272 250 G HA3 0.527 4.487 3.960 0.000 0.000 0.272 250 G C -0.019 174.878 174.900 -0.004 0.000 1.100 250 G CA 1.193 46.291 45.100 -0.004 0.000 1.197 250 G HN 2.344 nan 8.290 nan 0.000 0.561 251 K N -1.569 118.829 120.400 -0.004 0.000 2.428 251 K HA 1.086 5.406 4.320 0.000 0.000 0.279 251 K C 0.016 176.614 176.600 -0.005 0.000 1.041 251 K CA 0.873 57.157 56.287 -0.005 0.000 0.887 251 K CB 0.141 32.638 32.500 -0.005 0.000 1.535 251 K HN 1.963 nan 8.250 nan 0.000 0.417 252 E N -0.543 119.654 120.200 -0.005 0.000 2.313 252 E HA 0.585 4.935 4.350 0.000 0.000 0.272 252 E C 0.230 176.826 176.600 -0.006 0.000 1.038 252 E CA 0.022 56.419 56.400 -0.006 0.000 0.863 252 E CB 0.900 30.596 29.700 -0.006 0.000 1.060 252 E HN 1.716 nan 8.360 nan 0.000 0.402 253 Q N -1.107 118.689 119.800 -0.007 0.000 2.961 253 Q HA 0.605 4.945 4.340 0.000 0.000 0.223 253 Q C -0.576 175.419 176.000 -0.008 0.000 0.859 253 Q CA 0.072 55.871 55.803 -0.007 0.000 0.771 253 Q CB -0.024 28.710 28.738 -0.007 0.000 1.389 253 Q HN 2.167 nan 8.270 nan 0.000 0.460 254 I N 0.320 120.885 120.570 -0.009 0.000 2.466 254 I HA 0.988 5.158 4.170 0.000 0.000 0.279 254 I C 0.086 176.197 176.117 -0.011 0.000 1.033 254 I CA -0.430 60.865 61.300 -0.009 0.000 1.123 254 I CB 0.564 38.559 38.000 -0.008 0.000 1.237 254 I HN 1.484 nan 8.210 nan 0.000 0.460 255 V N 3.642 123.549 119.914 -0.012 0.000 3.164 255 V HA 0.974 5.094 4.120 0.000 0.000 0.313 255 V C 0.246 176.331 176.094 -0.015 0.000 1.188 255 V CA -0.378 61.914 62.300 -0.014 0.000 1.058 255 V CB 1.535 33.350 31.823 -0.015 0.000 1.110 255 V HN 2.176 nan 8.190 nan 0.000 0.453 256 I N 0.040 120.599 120.570 -0.018 0.000 2.947 256 I HA 0.832 5.002 4.170 0.000 0.000 0.314 256 I C 0.984 177.088 176.117 -0.022 0.000 1.028 256 I CA -0.316 60.972 61.300 -0.020 0.000 1.077 256 I CB 1.485 39.471 38.000 -0.023 0.000 1.274 256 I HN 1.440 nan 8.210 nan 0.000 0.485 263 I N -1.061 119.516 120.570 0.011 0.000 3.861 263 I HA 0.964 5.134 4.170 0.000 0.000 0.262 263 I C 0.648 176.801 176.117 0.061 0.000 1.269 263 I CA -0.640 60.665 61.300 0.009 0.000 1.140 263 I CB 0.899 38.880 38.000 -0.033 0.000 1.424 263 I HN 1.353 nan 8.210 nan 0.000 0.527 264 N N 0.097 118.817 118.700 0.033 0.000 2.533 264 N HA 0.625 5.365 4.740 0.000 0.000 0.289 264 N C 0.239 175.746 175.510 -0.004 0.000 1.103 264 N CA 0.308 53.382 53.050 0.040 0.000 0.877 264 N CB 0.997 39.515 38.487 0.053 0.000 1.419 264 N HN 1.545 nan 8.380 nan 0.000 0.517 265 K N -0.394 119.984 120.400 -0.037 0.000 2.555 265 K HA 0.490 4.810 4.320 0.000 0.000 0.193 265 K C 2.029 178.599 176.600 -0.049 0.000 1.032 265 K CA 1.481 57.733 56.287 -0.059 0.000 1.004 265 K CB -0.676 31.762 32.500 -0.103 0.000 0.804 265 K HN 1.140 nan 8.250 nan 0.000 0.496 266 A N 1.066 123.867 122.820 -0.032 0.000 1.840 266 A HA -0.022 4.298 4.320 0.000 0.000 0.214 266 A C 2.422 179.997 177.584 -0.015 0.000 1.198 266 A CA 1.782 53.806 52.037 -0.022 0.000 0.608 266 A CB -0.889 18.109 19.000 -0.003 0.000 0.839 266 A HN 0.745 nan 8.150 nan 0.000 0.443 267 N N -0.712 117.984 118.700 -0.008 0.000 2.467 267 N HA 0.319 5.059 4.740 0.000 0.000 0.184 267 N C 1.706 177.209 175.510 -0.012 0.000 1.106 267 N CA 1.372 54.418 53.050 -0.007 0.000 0.892 267 N CB -0.833 37.654 38.487 -0.001 0.000 0.969 267 N HN 0.794 nan 8.380 nan 0.000 0.454 268 L N -0.449 120.764 121.223 -0.017 0.000 2.202 268 L HA 0.603 4.943 4.340 0.000 0.000 0.205 268 L C 3.124 179.980 176.870 -0.022 0.000 1.083 268 L CA 1.702 56.529 54.840 -0.021 0.000 0.790 268 L CB -1.493 40.551 42.059 -0.025 0.000 0.942 268 L HN 0.536 nan 8.230 nan 0.000 0.452 269 V N -0.478 119.421 119.914 -0.026 0.000 2.594 269 V HA -0.220 3.900 4.120 0.000 0.000 0.253 269 V C 2.583 178.665 176.094 -0.021 0.000 1.069 269 V CA 3.062 65.346 62.300 -0.027 0.000 1.082 269 V CB -0.568 31.235 31.823 -0.033 0.000 0.680 269 V HN 0.622 nan 8.190 nan 0.000 0.469 270 K N 0.435 120.825 120.400 -0.017 0.000 2.284 270 K HA 0.180 4.500 4.320 0.000 0.000 0.198 270 K C 2.189 178.782 176.600 -0.012 0.000 1.048 270 K CA 1.319 57.598 56.287 -0.014 0.000 0.987 270 K CB -0.113 32.380 32.500 -0.011 0.000 0.800 270 K HN 0.453 nan 8.250 nan 0.000 0.486 271 K N 0.608 121.000 120.400 -0.012 0.000 2.148 271 K HA 0.004 4.324 4.320 0.000 0.000 0.204 271 K C 2.416 179.009 176.600 -0.012 0.000 1.050 271 K CA 1.685 57.965 56.287 -0.011 0.000 0.942 271 K CB -1.619 30.874 32.500 -0.012 0.000 0.724 271 K HN 0.259 nan 8.250 nan 0.000 0.446 272 I N 1.728 122.290 120.570 -0.013 0.000 2.113 272 I HA -0.089 4.081 4.170 0.000 0.000 0.238 272 I C 2.616 178.726 176.117 -0.012 0.000 1.070 272 I CA 2.811 64.103 61.300 -0.013 0.000 1.332 272 I CB -1.848 36.143 38.000 -0.015 0.000 1.044 272 I HN 0.685 nan 8.210 nan 0.000 0.402 273 D N 0.581 120.973 120.400 -0.012 0.000 2.182 273 D HA -0.134 4.507 4.640 0.000 0.000 0.201 273 D C 1.915 178.210 176.300 -0.009 0.000 0.986 273 D CA 2.618 56.612 54.000 -0.011 0.000 0.847 273 D CB -1.524 39.270 40.800 -0.011 0.000 0.942 273 D HN 0.847 nan 8.370 nan 0.000 0.467 274 D N -0.433 119.962 120.400 -0.009 0.000 2.097 274 D HA 0.195 4.835 4.640 0.000 0.000 0.197 274 D C 2.621 178.917 176.300 -0.007 0.000 0.984 274 D CA 2.544 56.539 54.000 -0.007 0.000 0.826 274 D CB -1.047 39.749 40.800 -0.007 0.000 0.973 274 D HN 0.920 nan 8.370 nan 0.000 0.460 275 V N 0.511 120.421 119.914 -0.008 0.000 2.370 275 V HA 0.005 4.125 4.120 0.000 0.000 0.252 275 V C 2.841 178.931 176.094 -0.007 0.000 1.068 275 V CA 4.008 66.303 62.300 -0.007 0.000 1.061 275 V CB -1.421 30.397 31.823 -0.008 0.000 0.656 275 V HN 0.717 nan 8.190 nan 0.000 0.455 276 R N -0.689 119.807 120.500 -0.007 0.000 2.240 276 R HA 0.458 4.798 4.340 0.000 0.000 0.203 276 R C 2.300 178.596 176.300 -0.006 0.000 1.011 276 R CA 1.873 57.968 56.100 -0.007 0.000 1.007 276 R CB -1.522 28.774 30.300 -0.008 0.000 0.911 276 R HN 1.286 nan 8.270 nan 0.000 0.468 277 V N 0.097 120.007 119.914 -0.006 0.000 2.453 277 V HA -0.064 4.056 4.120 0.000 0.000 0.247 277 V C 2.163 178.254 176.094 -0.005 0.000 1.048 277 V CA 2.544 64.841 62.300 -0.005 0.000 1.049 277 V CB -1.167 30.653 31.823 -0.005 0.000 0.672 277 V HN 0.688 nan 8.190 nan 0.000 0.457 278 N N -0.058 118.639 118.700 -0.005 0.000 2.392 278 N HA 0.171 4.911 4.740 0.000 0.000 0.177 278 N C 1.294 176.802 175.510 -0.004 0.000 1.066 278 N CA 1.721 54.769 53.050 -0.004 0.000 0.895 278 N CB -0.573 37.911 38.487 -0.004 0.000 0.988 278 N HN 1.976 nan 8.380 nan 0.000 0.457 279 N N -1.575 117.123 118.700 -0.005 0.000 2.727 279 N HA -0.059 4.681 4.740 0.000 0.000 0.249 279 N C 0.604 176.112 175.510 -0.005 0.000 1.048 279 N CA 1.780 54.828 53.050 -0.005 0.000 0.714 279 N CB -2.693 35.791 38.487 -0.005 0.000 0.959 279 N HN 1.401 nan 8.380 nan 0.000 0.544 280 K N -1.028 119.369 120.400 -0.005 0.000 3.101 280 K HA 0.877 5.197 4.320 0.000 0.000 0.229 280 K C 0.640 177.237 176.600 -0.005 0.000 1.232 280 K CA 1.067 57.351 56.287 -0.004 0.000 1.210 280 K CB -0.550 31.947 32.500 -0.004 0.000 1.284 280 K HN 2.341 nan 8.250 nan 0.000 0.448 301 E N 1.238 121.432 120.200 -0.011 0.000 2.303 301 E HA 0.817 5.167 4.350 0.000 0.000 0.211 301 E C 0.272 176.867 176.600 -0.008 0.000 1.223 301 E CA 0.879 57.274 56.400 -0.009 0.000 1.344 301 E CB -0.286 29.409 29.700 -0.009 0.000 1.299 301 E HN 2.483 nan 8.360 nan 0.000 0.441 308 T N -1.427 113.124 114.554 -0.005 0.000 2.902 308 T HA 0.714 5.064 4.350 0.000 0.000 0.283 308 T C 1.120 175.817 174.700 -0.005 0.000 1.009 308 T CA 0.671 62.768 62.100 -0.005 0.000 1.051 308 T CB 0.526 69.391 68.868 -0.004 0.000 0.999 308 T HN 0.768 nan 8.240 nan 0.000 0.474 309 E N 1.249 121.446 120.200 -0.005 0.000 2.435 309 E HA 0.335 4.685 4.350 0.000 0.000 0.195 309 E C 2.388 178.984 176.600 -0.006 0.000 1.029 309 E CA 1.180 57.577 56.400 -0.005 0.000 0.865 309 E CB -1.217 28.479 29.700 -0.005 0.000 0.833 309 E HN 1.080 nan 8.360 nan 0.000 0.510 310 L N 0.185 121.405 121.223 -0.005 0.000 2.201 310 L HA 0.367 4.708 4.340 0.000 0.000 0.212 310 L C 3.172 180.038 176.870 -0.006 0.000 1.105 310 L CA 2.245 57.082 54.840 -0.005 0.000 0.775 310 L CB -1.640 40.416 42.059 -0.005 0.000 0.913 310 L HN 0.637 nan 8.230 nan 0.000 0.440 311 V N -0.919 118.991 119.914 -0.006 0.000 2.407 311 V HA 0.015 4.135 4.120 0.000 0.000 0.248 311 V C 2.889 178.979 176.094 -0.007 0.000 1.055 311 V CA 3.387 65.683 62.300 -0.006 0.000 1.049 311 V CB -0.984 30.835 31.823 -0.006 0.000 0.662 311 V HN 0.924 nan 8.190 nan 0.000 0.455 312 L N 0.184 121.403 121.223 -0.007 0.000 2.156 312 L HA -0.029 4.311 4.340 0.000 0.000 0.208 312 L C 2.507 179.371 176.870 -0.009 0.000 1.095 312 L CA 2.954 57.788 54.840 -0.008 0.000 0.770 312 L CB -2.611 39.443 42.059 -0.009 0.000 0.914 312 L HN 0.825 nan 8.230 nan 0.000 0.439 313 N N -1.426 117.269 118.700 -0.008 0.000 2.223 313 N HA -0.191 4.549 4.740 0.000 0.000 0.185 313 N C 2.138 177.644 175.510 -0.008 0.000 1.016 313 N CA 2.528 55.574 53.050 -0.008 0.000 0.863 313 N CB -1.060 37.423 38.487 -0.007 0.000 0.983 313 N HN 1.156 nan 8.380 nan 0.000 0.429 314 Y N -0.546 119.750 120.300 -0.007 0.000 2.337 314 Y HA 0.460 5.010 4.550 0.000 0.000 0.293 314 Y C 3.282 179.177 175.900 -0.008 0.000 1.123 314 Y CA 1.628 59.724 58.100 -0.007 0.000 1.201 314 Y CB -0.959 37.497 38.460 -0.006 0.000 1.011 314 Y HN 0.660 nan 8.280 nan 0.000 0.545 315 L N -1.023 120.195 121.223 -0.009 0.000 2.240 315 L HA 0.200 4.540 4.340 0.000 0.000 0.211 315 L C 2.625 179.488 176.870 -0.012 0.000 1.106 315 L CA 2.009 56.843 54.840 -0.010 0.000 0.793 315 L CB -2.399 39.654 42.059 -0.010 0.000 0.927 315 L HN 0.959 nan 8.230 nan 0.000 0.446 316 F N 0.286 120.229 119.950 -0.012 0.000 2.325 316 F HA 0.282 4.809 4.527 0.000 0.000 0.299 316 F C 2.567 178.358 175.800 -0.016 0.000 1.090 316 F CA 2.089 60.081 58.000 -0.015 0.000 1.392 316 F CB -1.014 37.977 39.000 -0.015 0.000 1.053 316 F HN 0.527 nan 8.300 nan 0.000 0.521 317 K N -0.973 119.419 120.400 -0.013 0.000 2.373 317 K HA 0.502 4.822 4.320 0.000 0.000 0.202 317 K C 1.249 177.842 176.600 -0.011 0.000 1.025 317 K CA 0.852 57.132 56.287 -0.013 0.000 1.115 317 K CB -1.859 30.635 32.500 -0.011 0.000 0.858 317 K HN 1.181 nan 8.250 nan 0.000 0.525 318 Y N -1.456 118.837 120.300 -0.011 0.000 2.664 318 Y HA 0.455 5.005 4.550 0.000 0.000 0.278 318 Y C 2.562 178.456 175.900 -0.010 0.000 1.130 318 Y CA 1.025 59.120 58.100 -0.009 0.000 1.260 318 Y CB -0.044 38.411 38.460 -0.008 0.000 1.369 318 Y HN 0.367 nan 8.280 nan 0.000 0.499 319 T N -0.222 114.325 114.554 -0.011 0.000 3.219 319 T HA 0.355 4.705 4.350 0.000 0.000 0.249 319 T C 1.104 175.796 174.700 -0.014 0.000 1.099 319 T CA 1.537 63.630 62.100 -0.012 0.000 0.988 319 T CB -1.790 67.070 68.868 -0.012 0.000 0.999 319 T HN 1.634 nan 8.240 nan 0.000 0.550 320 D N -2.404 117.986 120.400 -0.015 0.000 3.079 320 D HA 0.002 4.642 4.640 0.000 0.000 0.214 320 D C 1.709 177.995 176.300 -0.024 0.000 1.145 320 D CA 1.350 55.338 54.000 -0.019 0.000 0.958 320 D CB -2.434 38.357 40.800 -0.016 0.000 1.117 320 D HN 1.326 nan 8.370 nan 0.000 0.416 321 L N -3.207 118.003 121.223 -0.023 0.000 2.376 321 L HA 0.650 4.990 4.340 0.000 0.000 0.219 321 L C 2.646 179.497 176.870 -0.031 0.000 1.133 321 L CA 3.188 58.012 54.840 -0.025 0.000 0.816 321 L CB -1.175 40.871 42.059 -0.021 0.000 0.933 321 L HN 2.039 nan 8.230 nan 0.000 0.449 322 Q N -1.204 118.577 119.800 -0.032 0.000 2.458 322 Q HA 0.694 5.034 4.340 0.000 0.000 0.332 322 Q C 0.135 176.110 176.000 -0.042 0.000 0.825 322 Q CA 0.569 56.348 55.803 -0.039 0.000 1.076 322 Q CB -1.250 27.469 28.738 -0.031 0.000 1.394 322 Q HN 1.811 nan 8.270 nan 0.000 0.393 327 F N -0.497 119.491 119.950 0.064 0.000 2.902 327 F HA 0.805 5.332 4.527 0.000 0.000 0.368 327 F C 0.205 176.028 175.800 0.039 0.000 1.202 327 F CA 0.003 58.039 58.000 0.060 0.000 1.109 327 F CB 0.531 39.569 39.000 0.063 0.000 1.418 327 F HN 1.555 nan 8.300 nan 0.000 0.527 328 N N 1.278 119.999 118.700 0.035 0.000 3.012 328 N HA 0.680 5.420 4.740 0.000 0.000 0.270 328 N C 0.032 175.555 175.510 0.022 0.000 1.469 328 N CA 0.169 53.235 53.050 0.027 0.000 0.928 328 N CB 0.752 39.254 38.487 0.026 0.000 1.219 328 N HN 1.894 nan 8.380 nan 0.000 0.492 329 M N 0.780 120.391 119.600 0.018 0.000 2.246 329 M HA 0.708 5.188 4.480 0.000 0.000 0.350 329 M C 0.452 176.760 176.300 0.014 0.000 1.406 329 M CA -0.243 55.065 55.300 0.013 0.000 1.089 329 M CB -0.753 31.853 32.600 0.010 0.000 1.782 329 M HN 1.843 nan 8.290 nan 0.000 0.457 330 V N 1.922 121.843 119.914 0.012 0.000 2.809 330 V HA 0.890 5.011 4.120 0.000 0.000 0.290 330 V C -0.481 175.619 176.094 0.011 0.000 1.305 330 V CA -0.136 62.171 62.300 0.013 0.000 0.939 330 V CB 0.421 32.252 31.823 0.014 0.000 1.081 330 V HN 2.651 nan 8.190 nan 0.000 0.439 331 A N 3.376 126.203 122.820 0.011 0.000 3.865 331 A HA 1.137 5.458 4.320 0.000 0.000 0.284 331 A C -0.397 177.193 177.584 0.009 0.000 1.105 331 A CA 0.280 52.322 52.037 0.009 0.000 0.605 331 A CB 0.296 19.302 19.000 0.010 0.000 1.594 331 A HN 2.644 nan 8.150 nan 0.000 0.741 332 I N -0.134 120.441 120.570 0.008 0.000 2.362 332 I HA 0.741 4.911 4.170 0.000 0.000 0.289 332 I C -0.334 175.788 176.117 0.009 0.000 0.994 332 I CA 0.281 61.585 61.300 0.006 0.000 1.158 332 I CB 0.377 38.378 38.000 0.001 0.000 1.315 332 I HN 1.396 nan 8.210 nan 0.000 0.451 333 D N 2.816 123.221 120.400 0.009 0.000 2.879 333 D HA 0.597 5.237 4.640 0.000 0.000 0.236 333 D C 0.359 176.663 176.300 0.006 0.000 1.171 333 D CA -0.086 53.920 54.000 0.009 0.000 0.868 333 D CB 1.281 42.089 40.800 0.014 0.000 1.598 333 D HN 1.461 nan 8.370 nan 0.000 0.497 334 N N -0.742 117.960 118.700 0.003 0.000 2.850 334 N HA -0.202 4.539 4.740 0.000 0.000 0.249 334 N C 0.899 176.410 175.510 0.001 0.000 1.060 334 N CA 1.104 54.154 53.050 0.001 0.000 0.825 334 N CB -1.952 36.537 38.487 0.004 0.000 1.132 334 N HN 2.183 nan 8.380 nan 0.000 0.564 335 F N -3.132 116.818 119.950 0.000 0.000 3.056 335 F HA 0.043 4.570 4.527 0.000 0.000 0.301 335 F C 0.588 176.389 175.800 0.002 0.000 0.907 335 F CA 1.702 59.702 58.000 0.000 0.000 1.113 335 F CB -2.531 36.469 39.000 -0.000 0.000 1.123 335 F HN 0.925 nan 8.300 nan 0.000 0.661 336 T N -1.350 113.206 114.554 0.003 0.000 2.786 336 T HA 0.767 5.117 4.350 0.000 0.000 0.316 336 T C -3.583 171.121 174.700 0.006 0.000 1.503 336 T CA -0.842 61.261 62.100 0.005 0.000 1.019 336 T CB 1.860 70.733 68.868 0.009 0.000 1.415 336 T HN 0.637 nan 8.240 nan 0.000 0.496 337 P HA 0.675 nan 4.420 nan 0.000 0.287 337 P C -0.400 176.907 177.300 0.012 0.000 1.294 337 P CA -0.135 62.971 63.100 0.009 0.000 0.776 337 P CB 0.722 32.427 31.700 0.009 0.000 0.889 338 R N 0.654 121.161 120.500 0.013 0.000 2.836 338 R HA 0.863 5.204 4.340 0.000 0.000 0.269 338 R C -0.396 175.913 176.300 0.015 0.000 1.010 338 R CA -0.564 55.545 56.100 0.014 0.000 0.930 338 R CB -0.096 30.213 30.300 0.014 0.000 1.218 338 R HN 0.513 nan 8.270 nan 0.000 0.473 339 Q N -0.122 119.687 119.800 0.016 0.000 2.241 339 Q HA 0.830 5.170 4.340 0.000 0.000 0.254 339 Q C 0.160 176.169 176.000 0.016 0.000 0.917 339 Q CA -0.121 55.692 55.803 0.016 0.000 0.919 339 Q CB 0.999 29.747 28.738 0.016 0.000 1.237 339 Q HN 2.279 nan 8.270 nan 0.000 0.434 340 V N 0.083 120.006 119.914 0.016 0.000 3.181 340 V HA 1.025 5.145 4.120 0.000 0.000 0.314 340 V C 0.567 176.670 176.094 0.015 0.000 1.173 340 V CA -0.318 61.992 62.300 0.017 0.000 1.052 340 V CB 2.024 33.858 31.823 0.018 0.000 1.123 340 V HN 1.197 nan 8.190 nan 0.000 0.454 341 G N -2.055 106.755 108.800 0.015 0.000 3.247 341 G HA2 0.672 4.632 3.960 0.000 0.000 0.226 341 G HA3 0.672 4.632 3.960 0.000 0.000 0.226 341 G C 0.645 175.551 174.900 0.010 0.000 1.220 341 G CA 0.705 45.813 45.100 0.014 0.000 0.875 341 G HN 1.842 nan 8.290 nan 0.000 0.606 342 I N -0.748 119.828 120.570 0.011 0.000 2.876 342 I HA 0.482 4.652 4.170 0.000 0.000 0.264 342 I C 2.725 178.849 176.117 0.012 0.000 1.204 342 I CA 2.178 63.483 61.300 0.007 0.000 1.485 342 I CB -1.211 36.796 38.000 0.012 0.000 1.103 342 I HN 0.768 nan 8.210 nan 0.000 0.446 343 V N -0.227 119.699 119.914 0.021 0.000 2.949 343 V HA 0.088 4.208 4.120 0.000 0.000 0.245 343 V C 0.646 176.755 176.094 0.025 0.000 1.086 343 V CA 1.415 63.731 62.300 0.027 0.000 1.097 343 V CB -1.143 30.701 31.823 0.035 0.000 0.762 343 V HN 0.449 nan 8.190 nan 0.000 0.470 344 P HA -0.084 nan 4.420 nan 0.000 0.215 344 P C 1.929 179.248 177.300 0.033 0.000 1.157 344 P CA 2.648 65.763 63.100 0.026 0.000 0.863 344 P CB -0.118 31.596 31.700 0.023 0.000 0.787 345 I N -0.087 120.498 120.570 0.025 0.000 2.052 345 I HA -0.230 3.940 4.170 0.000 0.000 0.235 345 I C 2.765 178.907 176.117 0.042 0.000 1.046 345 I CA 3.141 64.458 61.300 0.029 0.000 1.308 345 I CB -2.181 35.818 38.000 -0.002 0.000 1.031 345 I HN 0.048 nan 8.210 nan 0.000 0.395 346 L N 0.366 121.588 121.223 -0.002 0.000 2.051 346 L HA -0.102 4.238 4.340 0.000 0.000 0.214 346 L C 3.011 179.920 176.870 0.064 0.000 1.076 346 L CA 4.113 58.948 54.840 -0.008 0.000 0.758 346 L CB -2.148 39.892 42.059 -0.031 0.000 0.890 346 L HN 1.120 nan 8.230 nan 0.000 0.433 347 S N -0.277 115.453 115.700 0.050 0.000 2.398 347 S HA -0.156 4.314 4.470 0.000 0.000 0.220 347 S C 2.609 177.251 174.600 0.069 0.000 1.038 347 S CA 3.345 61.575 58.200 0.049 0.000 1.080 347 S CB -1.211 62.009 63.200 0.034 0.000 1.039 347 S HN 1.419 nan 8.310 nan 0.000 0.419 348 S N -0.636 115.106 115.700 0.069 0.000 2.419 348 S HA -0.060 4.410 4.470 0.000 0.000 0.235 348 S C 1.830 176.477 174.600 0.079 0.000 1.019 348 S CA 1.789 60.024 58.200 0.058 0.000 0.982 348 S CB -0.658 62.571 63.200 0.048 0.000 0.789 348 S HN 0.726 nan 8.310 nan 0.000 0.490 349 Y N 0.937 121.230 120.300 -0.012 0.000 2.365 349 Y HA 0.100 4.650 4.550 0.000 0.000 0.293 349 Y C 2.605 178.495 175.900 -0.017 0.000 1.119 349 Y CA 1.077 59.169 58.100 -0.014 0.000 1.203 349 Y CB -0.125 38.326 38.460 -0.015 0.000 1.026 349 Y HN 0.288 nan 8.280 nan 0.000 0.549 350 I N -0.017 120.702 120.570 0.250 0.000 2.233 350 I HA -0.046 4.124 4.170 0.000 0.000 0.243 350 I C 2.485 178.622 176.117 0.033 0.000 1.093 350 I CA 1.946 63.336 61.300 0.149 0.000 1.380 350 I CB -1.864 36.193 38.000 0.095 0.000 1.067 350 I HN 0.440 nan 8.210 nan 0.000 0.413 351 A N -0.262 122.568 122.820 0.017 0.000 1.930 351 A HA -0.082 4.238 4.320 0.000 0.000 0.217 351 A C 2.345 179.902 177.584 -0.045 0.000 1.175 351 A CA 2.427 54.457 52.037 -0.012 0.000 0.627 351 A CB -1.582 17.415 19.000 -0.005 0.000 0.815 351 A HN 1.327 nan 8.150 nan 0.000 0.443 352 H N -1.849 117.178 119.070 -0.072 0.000 2.512 352 H HA 0.181 4.737 4.556 0.000 0.000 0.279 352 H C 2.154 177.373 175.328 -0.182 0.000 0.999 352 H CA 1.149 57.129 56.048 -0.113 0.000 1.283 352 H CB -0.217 29.477 29.762 -0.114 0.000 1.421 352 H HN 0.284 nan 8.280 nan 0.000 0.554 353 R N 0.734 121.082 120.500 -0.254 0.000 2.093 353 R HA -0.045 4.296 4.340 0.000 0.000 0.224 353 R C 2.915 179.144 176.300 -0.118 0.000 1.101 353 R CA 1.549 57.496 56.100 -0.255 0.000 0.979 353 R CB -0.784 29.323 30.300 -0.322 0.000 0.877 353 R HN 0.676 nan 8.270 nan 0.000 0.441 354 R N 0.742 121.196 120.500 -0.077 0.000 2.091 354 R HA -0.133 4.207 4.340 0.000 0.000 0.238 354 R C 2.239 178.510 176.300 -0.048 0.000 1.136 354 R CA 2.182 58.254 56.100 -0.046 0.000 0.959 354 R CB -1.791 28.491 30.300 -0.030 0.000 0.856 354 R HN 0.599 nan 8.270 nan 0.000 0.437 355 E N 0.284 120.450 120.200 -0.056 0.000 2.338 355 E HA 0.293 4.643 4.350 0.000 0.000 0.197 355 E C 2.362 178.929 176.600 -0.055 0.000 1.007 355 E CA 1.265 57.635 56.400 -0.050 0.000 0.849 355 E CB -0.961 28.710 29.700 -0.049 0.000 0.774 355 E HN 0.882 nan 8.360 nan 0.000 0.506 356 V N 0.599 120.470 119.914 -0.071 0.000 2.407 356 V HA 0.190 4.310 4.120 0.000 0.000 0.245 356 V C 2.973 179.036 176.094 -0.052 0.000 1.041 356 V CA 2.529 64.787 62.300 -0.069 0.000 1.040 356 V CB -0.657 31.107 31.823 -0.097 0.000 0.671 356 V HN 0.651 nan 8.190 nan 0.000 0.455 357 I N -0.406 120.135 120.570 -0.047 0.000 2.439 357 I HA 0.178 4.349 4.170 0.000 0.000 0.251 357 I C 2.687 178.786 176.117 -0.029 0.000 1.139 357 I CA 2.455 63.734 61.300 -0.034 0.000 1.438 357 I CB -1.266 36.718 38.000 -0.027 0.000 1.085 357 I HN 0.665 nan 8.210 nan 0.000 0.427 358 L N -0.247 120.958 121.223 -0.031 0.000 2.156 358 L HA 0.425 4.766 4.340 0.000 0.000 0.208 358 L C 2.890 179.744 176.870 -0.027 0.000 1.095 358 L CA 2.274 57.098 54.840 -0.027 0.000 0.770 358 L CB -1.909 40.133 42.059 -0.027 0.000 0.914 358 L HN 0.801 nan 8.230 nan 0.000 0.439 359 A N -0.011 122.791 122.820 -0.031 0.000 1.877 359 A HA -0.081 4.239 4.320 0.000 0.000 0.216 359 A C 2.774 180.341 177.584 -0.027 0.000 1.186 359 A CA 3.003 55.022 52.037 -0.030 0.000 0.620 359 A CB -0.988 17.991 19.000 -0.034 0.000 0.822 359 A HN 0.962 nan 8.150 nan 0.000 0.443 360 R N -0.800 119.684 120.500 -0.028 0.000 2.140 360 R HA -0.213 4.127 4.340 0.000 0.000 0.250 360 R C 2.646 178.933 176.300 -0.021 0.000 1.150 360 R CA 3.150 59.236 56.100 -0.024 0.000 0.966 360 R CB -2.051 28.235 30.300 -0.024 0.000 0.869 360 R HN 0.970 nan 8.270 nan 0.000 0.445 361 S N 1.163 116.851 115.700 -0.020 0.000 2.345 361 S HA -0.133 4.337 4.470 0.000 0.000 0.220 361 S C 2.259 176.849 174.600 -0.018 0.000 1.031 361 S CA 1.294 59.483 58.200 -0.018 0.000 0.996 361 S CB -0.191 62.999 63.200 -0.017 0.000 0.882 361 S HN 0.582 nan 8.310 nan 0.000 0.445 362 R N 0.364 120.852 120.500 -0.020 0.000 2.122 362 R HA -0.164 4.176 4.340 0.000 0.000 0.236 362 R C 2.303 178.590 176.300 -0.020 0.000 1.129 362 R CA 2.061 58.148 56.100 -0.021 0.000 0.925 362 R CB -1.814 28.472 30.300 -0.023 0.000 0.850 362 R HN 0.559 nan 8.270 nan 0.000 0.431 363 F N 1.008 120.945 119.950 -0.022 0.000 1.988 363 F HA -0.254 4.273 4.527 0.000 0.000 0.296 363 F C 2.845 178.635 175.800 -0.017 0.000 1.178 363 F CA 2.871 60.859 58.000 -0.021 0.000 1.174 363 F CB -1.735 37.251 39.000 -0.022 0.000 0.963 363 F HN 0.392 nan 8.300 nan 0.000 0.489 364 D N 0.174 120.564 120.400 -0.017 0.000 2.192 364 D HA -0.331 4.309 4.640 0.000 0.000 0.189 364 D C 2.196 178.489 176.300 -0.011 0.000 1.007 364 D CA 4.424 58.416 54.000 -0.014 0.000 0.859 364 D CB -1.552 39.240 40.800 -0.014 0.000 0.936 364 D HN 0.941 nan 8.370 nan 0.000 0.447 365 K N -0.244 120.149 120.400 -0.012 0.000 2.059 365 K HA -0.027 4.293 4.320 0.000 0.000 0.212 365 K C 2.632 179.225 176.600 -0.010 0.000 1.050 365 K CA 3.116 59.397 56.287 -0.010 0.000 0.927 365 K CB -1.731 30.762 32.500 -0.011 0.000 0.714 365 K HN 1.002 nan 8.250 nan 0.000 0.447 366 E N 0.286 120.477 120.200 -0.014 0.000 2.097 366 E HA -0.198 4.152 4.350 0.000 0.000 0.196 366 E C 2.469 179.062 176.600 -0.012 0.000 1.000 366 E CA 2.850 59.240 56.400 -0.016 0.000 0.804 366 E CB -1.305 28.383 29.700 -0.019 0.000 0.740 366 E HN 0.852 nan 8.360 nan 0.000 0.454 367 K N 0.142 120.536 120.400 -0.010 0.000 2.103 367 K HA 0.465 4.786 4.320 0.000 0.000 0.204 367 K C 2.692 179.292 176.600 -0.000 0.000 1.052 367 K CA 1.572 57.856 56.287 -0.006 0.000 0.945 367 K CB -0.919 31.577 32.500 -0.008 0.000 0.722 367 K HN 0.779 nan 8.250 nan 0.000 0.443 368 A N 1.730 124.550 122.820 -0.000 0.000 1.835 368 A HA -0.224 4.096 4.320 0.000 0.000 0.215 368 A C 2.220 179.812 177.584 0.013 0.000 1.199 368 A CA 1.871 53.911 52.037 0.005 0.000 0.615 368 A CB -0.582 18.419 19.000 0.002 0.000 0.838 368 A HN 0.682 nan 8.150 nan 0.000 0.444 369 E N -0.308 119.897 120.200 0.009 0.000 2.086 369 E HA -0.315 4.035 4.350 0.000 0.000 0.205 369 E C 2.418 179.037 176.600 0.032 0.000 1.027 369 E CA 2.224 58.633 56.400 0.016 0.000 0.830 369 E CB -0.401 29.297 29.700 -0.003 0.000 0.751 369 E HN 0.655 nan 8.360 nan 0.000 0.456 370 K N 0.989 121.398 120.400 0.015 0.000 2.103 370 K HA -0.138 4.182 4.320 0.000 0.000 0.207 370 K C 2.286 178.918 176.600 0.054 0.000 1.048 370 K CA 2.083 58.384 56.287 0.024 0.000 0.930 370 K CB -1.491 31.012 32.500 0.005 0.000 0.716 370 K HN 0.304 nan 8.250 nan 0.000 0.444 371 R N -0.087 120.435 120.500 0.037 0.000 2.062 371 R HA 0.330 4.670 4.340 0.000 0.000 0.229 371 R C 2.967 179.293 176.300 0.043 0.000 1.128 371 R CA 1.930 58.050 56.100 0.034 0.000 0.960 371 R CB -1.780 28.530 30.300 0.018 0.000 0.855 371 R HN 0.949 nan 8.270 nan 0.000 0.432 372 L N 0.188 121.440 121.223 0.048 0.000 2.362 372 L HA 0.055 4.395 4.340 0.000 0.000 0.219 372 L C 2.382 179.290 176.870 0.063 0.000 1.134 372 L CA 2.755 57.621 54.840 0.043 0.000 0.807 372 L CB -1.448 40.634 42.059 0.037 0.000 0.927 372 L HN 0.855 nan 8.230 nan 0.000 0.447 373 H N -1.280 117.788 119.070 -0.005 0.000 2.520 373 H HA 0.199 4.755 4.556 0.000 0.000 0.279 373 H C 2.154 177.479 175.328 -0.004 0.000 0.990 373 H CA 1.665 57.711 56.048 -0.004 0.000 1.288 373 H CB 0.326 30.085 29.762 -0.004 0.000 1.446 373 H HN 0.427 nan 8.280 nan 0.000 0.538 374 I N 0.576 121.190 120.570 0.073 0.000 2.286 374 I HA 0.058 4.228 4.170 0.000 0.000 0.245 374 I C 2.677 178.775 176.117 -0.032 0.000 1.104 374 I CA 1.685 62.994 61.300 0.015 0.000 1.397 374 I CB -1.762 36.258 38.000 0.035 0.000 1.072 374 I HN 0.423 nan 8.210 nan 0.000 0.417 375 V N 0.628 120.530 119.914 -0.020 0.000 2.222 375 V HA -0.156 3.964 4.120 0.000 0.000 0.240 375 V C 2.689 178.750 176.094 -0.055 0.000 1.040 375 V CA 4.614 66.897 62.300 -0.028 0.000 0.988 375 V CB -1.725 30.090 31.823 -0.013 0.000 0.633 375 V HN 0.831 nan 8.190 nan 0.000 0.452 376 E N 0.137 120.300 120.200 -0.062 0.000 2.277 376 E HA -0.303 4.048 4.350 0.000 0.000 0.216 376 E C 2.605 179.129 176.600 -0.127 0.000 1.068 376 E CA 3.374 59.722 56.400 -0.088 0.000 0.866 376 E CB -1.873 27.769 29.700 -0.097 0.000 0.749 376 E HN 1.335 nan 8.360 nan 0.000 0.465 377 G N 0.004 108.698 108.800 -0.176 0.000 2.524 377 G HA2 0.069 4.029 3.960 0.000 0.000 0.215 377 G HA3 0.069 4.029 3.960 0.000 0.000 0.215 377 G C 2.110 176.961 174.900 -0.081 0.000 1.239 377 G CA 2.656 47.665 45.100 -0.152 0.000 0.798 377 G HN 1.407 nan 8.290 nan 0.000 0.557 378 L N 0.988 122.176 121.223 -0.059 0.000 2.043 378 L HA 0.145 4.485 4.340 0.000 0.000 0.212 378 L C 3.507 180.358 176.870 -0.032 0.000 1.075 378 L CA 3.352 58.170 54.840 -0.036 0.000 0.752 378 L CB -1.860 40.184 42.059 -0.025 0.000 0.891 378 L HN 0.649 nan 8.230 nan 0.000 0.432 379 I N -0.624 119.926 120.570 -0.034 0.000 2.039 379 I HA -0.220 3.951 4.170 0.000 0.000 0.233 379 I C 3.143 179.243 176.117 -0.029 0.000 1.040 379 I CA 4.902 66.185 61.300 -0.028 0.000 1.308 379 I CB -2.015 35.968 38.000 -0.028 0.000 1.035 379 I HN 0.833 nan 8.210 nan 0.000 0.392 380 R N 0.334 120.812 120.500 -0.037 0.000 2.228 380 R HA -0.111 4.229 4.340 0.000 0.000 0.264 380 R C 2.771 179.054 176.300 -0.028 0.000 1.179 380 R CA 3.550 59.630 56.100 -0.034 0.000 0.998 380 R CB -2.443 27.829 30.300 -0.045 0.000 0.885 380 R HN 2.005 nan 8.270 nan 0.000 0.466 381 V N 0.403 120.299 119.914 -0.029 0.000 2.231 381 V HA -0.040 4.081 4.120 0.000 0.000 0.248 381 V C 3.157 179.241 176.094 -0.017 0.000 1.054 381 V CA 4.586 66.873 62.300 -0.022 0.000 1.015 381 V CB -1.449 30.362 31.823 -0.020 0.000 0.638 381 V HN 0.964 nan 8.190 nan 0.000 0.444 382 I N 0.292 120.852 120.570 -0.016 0.000 2.147 382 I HA -0.320 3.850 4.170 0.000 0.000 0.245 382 I C 2.989 179.099 176.117 -0.011 0.000 1.059 382 I CA 4.302 65.594 61.300 -0.013 0.000 1.320 382 I CB -1.745 36.248 38.000 -0.012 0.000 1.021 382 I HN 0.902 nan 8.210 nan 0.000 0.415 383 S N 0.210 115.903 115.700 -0.012 0.000 2.380 383 S HA -0.028 4.442 4.470 0.000 0.000 0.229 383 S C 2.030 176.624 174.600 -0.009 0.000 1.050 383 S CA 3.788 61.982 58.200 -0.011 0.000 1.100 383 S CB -1.115 62.078 63.200 -0.012 0.000 0.984 383 S HN 2.092 nan 8.310 nan 0.000 0.434 384 I N 1.150 121.713 120.570 -0.010 0.000 3.731 384 I HA 0.779 4.949 4.170 0.000 0.000 0.341 384 I C 2.119 178.231 176.117 -0.008 0.000 1.532 384 I CA 0.588 61.883 61.300 -0.008 0.000 1.163 384 I CB -1.343 36.652 38.000 -0.009 0.000 1.339 384 I HN 0.727 nan 8.210 nan 0.000 0.449 385 L N -0.325 120.894 121.223 -0.008 0.000 2.079 385 L HA -0.063 4.277 4.340 0.000 0.000 0.210 385 L C 2.289 179.156 176.870 -0.006 0.000 1.081 385 L CA 3.347 58.182 54.840 -0.007 0.000 0.752 385 L CB -1.960 40.094 42.059 -0.007 0.000 0.896 385 L HN 0.759 nan 8.230 nan 0.000 0.433 386 D N -0.846 119.551 120.400 -0.005 0.000 2.123 386 D HA 0.046 4.686 4.640 0.000 0.000 0.200 386 D C 2.226 178.524 176.300 -0.004 0.000 0.976 386 D CA 2.386 56.384 54.000 -0.004 0.000 0.831 386 D CB -0.452 40.345 40.800 -0.004 0.000 0.974 386 D HN 0.813 nan 8.370 nan 0.000 0.469 387 E N -0.205 119.992 120.200 -0.004 0.000 2.072 387 E HA 0.232 4.582 4.350 0.000 0.000 0.191 387 E C 2.608 179.206 176.600 -0.004 0.000 0.985 387 E CA 1.703 58.101 56.400 -0.004 0.000 0.801 387 E CB -1.315 28.382 29.700 -0.004 0.000 0.750 387 E HN 1.063 nan 8.360 nan 0.000 0.452 388 V N 1.053 120.965 119.914 -0.004 0.000 2.379 388 V HA 0.131 4.251 4.120 0.000 0.000 0.245 388 V C 3.069 179.161 176.094 -0.003 0.000 1.044 388 V CA 3.154 65.452 62.300 -0.004 0.000 1.036 388 V CB -0.982 30.838 31.823 -0.006 0.000 0.664 388 V HN 0.732 nan 8.190 nan 0.000 0.453 389 I N -0.300 120.268 120.570 -0.004 0.000 2.700 389 I HA 0.207 4.377 4.170 0.000 0.000 0.261 389 I C 2.510 178.625 176.117 -0.002 0.000 1.219 389 I CA 2.553 63.852 61.300 -0.003 0.000 1.463 389 I CB -1.413 36.585 38.000 -0.003 0.000 1.092 389 I HN 0.628 nan 8.210 nan 0.000 0.452 390 A N -0.759 122.059 122.820 -0.002 0.000 1.956 390 A HA 0.176 4.496 4.320 0.000 0.000 0.212 390 A C 2.298 179.881 177.584 -0.002 0.000 1.188 390 A CA 0.974 53.010 52.037 -0.002 0.000 0.675 390 A CB -0.478 18.521 19.000 -0.002 0.000 0.845 390 A HN 0.666 nan 8.150 nan 0.000 0.455 391 L N 0.218 121.440 121.223 -0.002 0.000 2.042 391 L HA -0.220 4.120 4.340 0.000 0.000 0.210 391 L C 2.799 179.668 176.870 -0.001 0.000 1.076 391 L CA 1.884 56.723 54.840 -0.001 0.000 0.749 391 L CB -0.257 41.801 42.059 -0.002 0.000 0.893 391 L HN 0.442 nan 8.230 nan 0.000 0.432 392 I N -1.202 119.367 120.570 -0.001 0.000 2.394 392 I HA -0.240 3.930 4.170 0.000 0.000 0.251 392 I C 2.545 178.661 176.117 -0.000 0.000 1.136 392 I CA 1.855 63.154 61.300 -0.001 0.000 1.425 392 I CB -1.113 36.886 38.000 -0.001 0.000 1.079 392 I HN 0.315 nan 8.210 nan 0.000 0.425 393 R N 0.874 121.374 120.500 -0.001 0.000 2.082 393 R HA -0.100 4.240 4.340 0.000 0.000 0.234 393 R C 2.517 178.816 176.300 -0.000 0.000 1.136 393 R CA 1.597 57.697 56.100 -0.001 0.000 0.935 393 R CB -0.532 29.768 30.300 -0.001 0.000 0.842 393 R HN 0.630 nan 8.270 nan 0.000 0.430 394 A N 0.437 123.256 122.820 -0.000 0.000 2.209 394 A HA 0.014 4.334 4.320 0.000 0.000 0.212 394 A C 2.234 179.818 177.584 0.000 0.000 1.158 394 A CA 1.376 53.413 52.037 -0.000 0.000 0.742 394 A CB -0.550 18.450 19.000 -0.000 0.000 0.790 394 A HN 0.508 nan 8.150 nan 0.000 0.472 395 S N -1.654 114.046 115.700 0.000 0.000 2.474 395 S HA 0.300 4.770 4.470 0.000 0.000 0.235 395 S C 1.125 175.725 174.600 0.001 0.000 0.997 395 S CA 2.431 60.632 58.200 0.000 0.000 0.949 395 S CB -0.362 62.839 63.200 0.001 0.000 0.766 395 S HN 1.776 nan 8.310 nan 0.000 0.517 396 E N -2.184 118.017 120.200 0.001 0.000 2.420 396 E HA 0.113 4.463 4.350 0.000 0.000 0.242 396 E C 0.304 176.904 176.600 0.001 0.000 1.234 396 E CA 1.238 57.638 56.400 0.001 0.000 1.291 396 E CB -2.323 27.378 29.700 0.001 0.000 1.995 396 E HN 1.918 nan 8.360 nan 0.000 0.615 397 N N 1.096 119.797 118.700 0.001 0.000 2.399 397 N HA 0.621 5.361 4.740 0.000 0.000 0.250 397 N C 1.702 177.213 175.510 0.002 0.000 1.272 397 N CA 1.765 54.815 53.050 0.001 0.000 0.928 397 N CB -0.023 38.465 38.487 0.001 0.000 1.158 397 N HN 1.826 nan 8.380 nan 0.000 0.463 398 K N -0.154 120.247 120.400 0.002 0.000 2.015 398 K HA 0.016 4.336 4.320 0.000 0.000 0.216 398 K C 2.707 179.309 176.600 0.003 0.000 1.052 398 K CA 2.628 58.916 56.287 0.002 0.000 0.937 398 K CB -1.571 30.931 32.500 0.002 0.000 0.719 398 K HN 1.413 nan 8.250 nan 0.000 0.446 399 A N 1.320 124.141 122.820 0.003 0.000 1.884 399 A HA -0.127 4.193 4.320 0.000 0.000 0.219 399 A C 2.427 180.013 177.584 0.003 0.000 1.197 399 A CA 2.828 54.867 52.037 0.003 0.000 0.637 399 A CB -1.589 17.413 19.000 0.003 0.000 0.827 399 A HN 0.869 nan 8.150 nan 0.000 0.450 400 D N -0.901 119.501 120.400 0.002 0.000 2.389 400 D HA 0.236 4.876 4.640 0.000 0.000 0.221 400 D C 1.799 178.100 176.300 0.002 0.000 0.974 400 D CA 1.877 55.878 54.000 0.002 0.000 0.923 400 D CB -0.481 40.320 40.800 0.002 0.000 0.892 400 D HN 0.792 nan 8.370 nan 0.000 0.518 401 A N -0.295 122.526 122.820 0.002 0.000 1.924 401 A HA 0.368 4.689 4.320 0.000 0.000 0.211 401 A C 2.535 180.121 177.584 0.003 0.000 1.198 401 A CA 2.042 54.081 52.037 0.002 0.000 0.657 401 A CB -0.458 18.543 19.000 0.002 0.000 0.852 401 A HN 0.642 nan 8.150 nan 0.000 0.454 402 K N -0.566 119.837 120.400 0.004 0.000 2.001 402 K HA 0.024 4.344 4.320 0.000 0.000 0.208 402 K C 2.178 178.782 176.600 0.006 0.000 1.048 402 K CA 2.324 58.614 56.287 0.005 0.000 0.932 402 K CB -1.673 30.831 32.500 0.007 0.000 0.715 402 K HN 0.737 nan 8.250 nan 0.000 0.437 403 E N 0.480 120.683 120.200 0.005 0.000 2.037 403 E HA -0.344 4.006 4.350 0.000 0.000 0.214 403 E C 2.323 178.925 176.600 0.004 0.000 1.041 403 E CA 2.877 59.280 56.400 0.005 0.000 0.872 403 E CB -2.109 27.593 29.700 0.004 0.000 0.785 403 E HN 0.988 nan 8.360 nan 0.000 0.476 404 N N -0.403 118.299 118.700 0.003 0.000 2.396 404 N HA 0.113 4.853 4.740 0.000 0.000 0.191 404 N C 1.800 177.311 175.510 0.002 0.000 1.015 404 N CA 2.588 55.639 53.050 0.002 0.000 0.893 404 N CB -1.186 37.302 38.487 0.002 0.000 0.956 404 N HN 1.392 nan 8.380 nan 0.000 0.445 405 L N -0.815 120.410 121.223 0.003 0.000 2.919 405 L HA 0.734 5.074 4.340 0.000 0.000 0.242 405 L C 2.305 179.177 176.870 0.004 0.000 1.366 405 L CA 1.037 55.878 54.840 0.002 0.000 1.212 405 L CB -2.057 40.003 42.059 0.002 0.000 1.604 405 L HN 0.865 nan 8.230 nan 0.000 0.433 406 K N -0.197 120.205 120.400 0.004 0.000 2.044 406 K HA 0.526 4.846 4.320 0.000 0.000 0.204 406 K C 1.363 177.965 176.600 0.003 0.000 1.049 406 K CA 1.592 57.881 56.287 0.004 0.000 0.945 406 K CB -1.087 31.416 32.500 0.004 0.000 0.724 406 K HN 1.415 nan 8.250 nan 0.000 0.440 407 V N -1.174 118.741 119.914 0.001 0.000 3.851 407 V HA 0.499 4.619 4.120 0.000 0.000 0.268 407 V C 1.997 178.090 176.094 -0.001 0.000 0.933 407 V CA 1.838 64.138 62.300 0.000 0.000 0.934 407 V CB -0.791 31.032 31.823 -0.000 0.000 1.231 407 V HN 1.413 nan 8.190 nan 0.000 0.412 408 S N -3.049 112.649 115.700 -0.002 0.000 2.189 408 S HA -0.089 4.381 4.470 0.000 0.000 0.208 408 S C 1.065 175.662 174.600 -0.006 0.000 1.231 408 S CA 3.599 61.796 58.200 -0.004 0.000 1.820 408 S CB -1.926 61.271 63.200 -0.005 0.000 2.535 408 S HN 2.901 nan 8.310 nan 0.000 0.618 409 Y N -1.364 118.933 120.300 -0.005 0.000 2.670 409 Y HA 0.626 5.176 4.550 0.000 0.000 0.334 409 Y C -0.440 175.459 175.900 -0.002 0.000 1.185 409 Y CA -0.132 57.964 58.100 -0.007 0.000 1.053 409 Y CB 0.453 38.906 38.460 -0.013 0.000 1.298 409 Y HN 0.251 nan 8.280 nan 0.000 0.459 410 D N 1.327 121.726 120.400 -0.001 0.000 3.134 410 D HA 0.450 5.090 4.640 0.000 0.000 0.248 410 D C 0.174 176.481 176.300 0.011 0.000 1.273 410 D CA 0.490 54.495 54.000 0.007 0.000 0.904 410 D CB -1.229 39.577 40.800 0.009 0.000 1.089 410 D HN 0.836 nan 8.370 nan 0.000 0.478 411 F N -0.483 119.471 119.950 0.007 0.000 2.380 411 F HA 0.679 5.206 4.527 0.000 0.000 0.325 411 F C 1.184 177.006 175.800 0.036 0.000 1.136 411 F CA -0.462 57.544 58.000 0.010 0.000 1.171 411 F CB -0.134 38.862 39.000 -0.007 0.000 1.230 411 F HN 0.205 nan 8.300 nan 0.000 0.554 412 T N -0.281 114.316 114.554 0.072 0.000 2.936 412 T HA 0.488 4.838 4.350 0.000 0.000 0.282 412 T C 1.012 175.749 174.700 0.062 0.000 1.003 412 T CA 0.361 62.513 62.100 0.085 0.000 1.005 412 T CB 0.504 69.465 68.868 0.155 0.000 1.097 412 T HN 0.879 nan 8.240 nan 0.000 0.532 413 E N 1.009 121.235 120.200 0.043 0.000 2.054 413 E HA -0.256 4.094 4.350 0.000 0.000 0.225 413 E C 2.111 178.736 176.600 0.042 0.000 1.048 413 E CA 2.679 59.099 56.400 0.032 0.000 0.899 413 E CB -0.124 29.588 29.700 0.020 0.000 0.801 413 E HN 0.794 nan 8.360 nan 0.000 0.495 414 E N 0.008 120.237 120.200 0.049 0.000 2.253 414 E HA -0.347 4.003 4.350 0.000 0.000 0.202 414 E C 2.114 178.765 176.600 0.085 0.000 1.014 414 E CA 2.292 58.728 56.400 0.061 0.000 0.823 414 E CB -0.969 28.767 29.700 0.060 0.000 0.736 414 E HN 0.541 nan 8.360 nan 0.000 0.478 415 Q N 1.411 121.275 119.800 0.107 0.000 2.016 415 Q HA 0.123 4.463 4.340 0.000 0.000 0.200 415 Q C 2.441 178.455 176.000 0.025 0.000 0.978 415 Q CA 2.261 58.100 55.803 0.060 0.000 0.833 415 Q CB -0.913 27.855 28.738 0.051 0.000 0.895 415 Q HN 0.582 nan 8.270 nan 0.000 0.427 416 A N 0.781 123.617 122.820 0.027 0.000 1.855 416 A HA 0.110 4.430 4.320 0.000 0.000 0.215 416 A C 2.410 180.001 177.584 0.013 0.000 1.191 416 A CA 2.936 54.982 52.037 0.015 0.000 0.613 416 A CB -1.230 17.779 19.000 0.015 0.000 0.829 416 A HN 0.912 nan 8.150 nan 0.000 0.442 417 E N -0.379 119.832 120.200 0.017 0.000 2.081 417 E HA -0.292 4.058 4.350 0.000 0.000 0.235 417 E C 2.422 179.028 176.600 0.011 0.000 1.043 417 E CA 3.246 59.654 56.400 0.014 0.000 0.924 417 E CB -1.606 28.104 29.700 0.018 0.000 0.821 417 E HN 1.507 nan 8.360 nan 0.000 0.517 418 A N 0.539 123.367 122.820 0.013 0.000 1.971 418 A HA 0.002 4.322 4.320 0.000 0.000 0.222 418 A C 2.814 180.399 177.584 0.003 0.000 1.182 418 A CA 4.128 56.170 52.037 0.008 0.000 0.649 418 A CB -1.367 17.638 19.000 0.009 0.000 0.818 418 A HN 1.634 nan 8.150 nan 0.000 0.458 419 I N -0.956 119.614 120.570 0.001 0.000 2.226 419 I HA 0.108 4.278 4.170 0.000 0.000 0.245 419 I C 2.719 178.836 176.117 -0.001 0.000 1.100 419 I CA 2.556 63.854 61.300 -0.003 0.000 1.374 419 I CB -1.769 36.228 38.000 -0.005 0.000 1.057 419 I HN 0.602 nan 8.210 nan 0.000 0.413 420 V N -0.267 119.648 119.914 0.002 0.000 2.951 420 V HA 0.251 4.372 4.120 0.000 0.000 0.255 420 V C 2.238 178.333 176.094 0.002 0.000 1.088 420 V CA 2.468 64.769 62.300 0.002 0.000 1.109 420 V CB -1.422 30.403 31.823 0.003 0.000 0.724 420 V HN 0.792 nan 8.190 nan 0.000 0.471 421 T N -1.393 113.162 114.554 0.002 0.000 3.243 421 T HA 0.553 4.903 4.350 0.000 0.000 0.264 421 T C 1.361 176.062 174.700 0.001 0.000 1.000 421 T CA 0.754 62.855 62.100 0.002 0.000 0.901 421 T CB -0.377 68.493 68.868 0.003 0.000 1.083 421 T HN 1.018 nan 8.240 nan 0.000 0.559 422 L N -0.280 120.943 121.223 -0.000 0.000 2.610 422 L HA 0.567 4.907 4.340 0.000 0.000 0.232 422 L C 0.938 177.807 176.870 -0.001 0.000 1.149 422 L CA 1.025 55.864 54.840 -0.001 0.000 0.872 422 L CB -1.501 40.556 42.059 -0.003 0.000 0.992 422 L HN 0.871 nan 8.230 nan 0.000 0.447 423 Q N -2.011 117.788 119.800 -0.001 0.000 3.185 423 Q HA -0.172 4.168 4.340 0.000 0.000 0.034 423 Q C 0.460 176.459 176.000 -0.001 0.000 1.683 423 Q CA 0.525 56.328 55.803 -0.001 0.000 0.263 423 Q CB -0.408 28.330 28.738 -0.001 0.000 0.583 423 Q HN 0.408 nan 8.270 nan 0.000 0.322 424 L N 3.788 125.010 121.223 -0.001 0.000 2.141 424 L HA -0.156 4.184 4.340 0.000 0.000 0.209 424 L C 2.658 179.527 176.870 -0.002 0.000 1.094 424 L CA 2.616 57.455 54.840 -0.001 0.000 0.763 424 L CB -2.121 39.937 42.059 -0.001 0.000 0.908 424 L HN 0.822 nan 8.230 nan 0.000 0.437 425 Y N -0.442 119.857 120.300 -0.002 0.000 2.002 425 Y HA -0.443 4.107 4.550 0.000 0.000 0.268 425 Y C 2.884 178.782 175.900 -0.002 0.000 1.177 425 Y CA 2.691 60.789 58.100 -0.002 0.000 1.111 425 Y CB -1.396 37.063 38.460 -0.002 0.000 0.952 425 Y HN 0.335 nan 8.280 nan 0.000 0.491 426 R N 0.269 120.768 120.500 -0.002 0.000 2.357 426 R HA 0.112 4.452 4.340 0.000 0.000 0.202 426 R C 2.261 178.559 176.300 -0.004 0.000 1.047 426 R CA 0.647 56.745 56.100 -0.003 0.000 1.034 426 R CB -1.838 28.460 30.300 -0.003 0.000 0.875 426 R HN 1.110 nan 8.270 nan 0.000 0.473 427 L N -0.186 121.035 121.223 -0.003 0.000 2.700 427 L HA 0.394 4.735 4.340 0.000 0.000 0.240 427 L C 1.616 178.484 176.870 -0.004 0.000 1.162 427 L CA 1.661 56.499 54.840 -0.004 0.000 0.874 427 L CB -2.174 39.883 42.059 -0.003 0.000 1.001 427 L HN 0.501 nan 8.230 nan 0.000 0.447 428 T N -0.793 113.758 114.554 -0.003 0.000 2.769 428 T HA 0.424 4.774 4.350 0.000 0.000 0.293 428 T C 1.074 175.771 174.700 -0.004 0.000 0.931 428 T CA 0.134 62.232 62.100 -0.004 0.000 1.139 428 T CB -0.847 68.019 68.868 -0.003 0.000 0.881 428 T HN 0.963 nan 8.240 nan 0.000 0.532 429 N N 2.541 121.238 118.700 -0.005 0.000 2.416 429 N HA 0.340 5.080 4.740 0.000 0.000 0.215 429 N C 1.968 177.474 175.510 -0.005 0.000 1.208 429 N CA 0.899 53.946 53.050 -0.006 0.000 0.834 429 N CB -1.138 37.345 38.487 -0.006 0.000 1.072 429 N HN 1.017 nan 8.380 nan 0.000 0.472 430 T N -1.562 112.989 114.554 -0.005 0.000 2.795 430 T HA -0.165 4.185 4.350 0.000 0.000 0.266 430 T C 1.699 176.396 174.700 -0.005 0.000 1.056 430 T CA 2.318 64.415 62.100 -0.005 0.000 1.141 430 T CB -1.196 67.670 68.868 -0.004 0.000 0.840 430 T HN 0.691 nan 8.240 nan 0.000 0.493 431 D N 0.088 120.484 120.400 -0.006 0.000 2.363 431 D HA 0.478 5.118 4.640 0.000 0.000 0.226 431 D C 2.295 178.590 176.300 -0.008 0.000 1.020 431 D CA 1.103 55.099 54.000 -0.007 0.000 0.892 431 D CB -1.008 39.787 40.800 -0.009 0.000 0.900 431 D HN 0.715 nan 8.370 nan 0.000 0.531 432 V N 0.395 120.305 119.914 -0.007 0.000 2.233 432 V HA 0.107 4.227 4.120 0.000 0.000 0.247 432 V C 3.019 179.109 176.094 -0.008 0.000 1.050 432 V CA 3.429 65.725 62.300 -0.008 0.000 1.010 432 V CB -0.783 31.036 31.823 -0.007 0.000 0.637 432 V HN 0.619 nan 8.190 nan 0.000 0.444 433 V N -0.949 118.961 119.914 -0.007 0.000 2.575 433 V HA 0.309 4.429 4.120 0.000 0.000 0.242 433 V C 2.629 178.719 176.094 -0.006 0.000 1.045 433 V CA 2.548 64.844 62.300 -0.006 0.000 1.065 433 V CB -0.423 31.397 31.823 -0.005 0.000 0.717 433 V HN 0.734 nan 8.190 nan 0.000 0.467 434 V N 0.249 120.159 119.914 -0.006 0.000 2.221 434 V HA -0.154 3.966 4.120 0.000 0.000 0.244 434 V C 2.972 179.062 176.094 -0.007 0.000 1.043 434 V CA 4.911 67.208 62.300 -0.006 0.000 0.996 434 V CB -1.343 30.476 31.823 -0.005 0.000 0.636 434 V HN 1.268 nan 8.190 nan 0.000 0.454 435 L N -0.910 120.308 121.223 -0.008 0.000 2.082 435 L HA -0.343 3.997 4.340 0.000 0.000 0.223 435 L C 2.909 179.773 176.870 -0.010 0.000 1.086 435 L CA 5.588 60.422 54.840 -0.010 0.000 0.793 435 L CB -2.326 39.725 42.059 -0.013 0.000 0.896 435 L HN 1.247 nan 8.230 nan 0.000 0.441 436 Q N -0.939 118.855 119.800 -0.010 0.000 2.118 436 Q HA -0.323 4.017 4.340 0.000 0.000 0.211 436 Q C 2.333 178.329 176.000 -0.008 0.000 0.998 436 Q CA 4.120 59.918 55.803 -0.009 0.000 0.872 436 Q CB -1.740 26.994 28.738 -0.008 0.000 0.925 436 Q HN 1.425 nan 8.270 nan 0.000 0.414 437 E N 0.035 120.232 120.200 -0.006 0.000 2.153 437 E HA -0.022 4.328 4.350 0.000 0.000 0.194 437 E C 2.118 178.715 176.600 -0.004 0.000 0.988 437 E CA 2.399 58.796 56.400 -0.005 0.000 0.811 437 E CB -1.237 28.461 29.700 -0.004 0.000 0.746 437 E HN 1.026 nan 8.360 nan 0.000 0.466 438 E N 0.079 120.276 120.200 -0.005 0.000 2.077 438 E HA -0.125 4.225 4.350 0.000 0.000 0.193 438 E C 2.320 178.918 176.600 -0.003 0.000 0.989 438 E CA 2.464 58.862 56.400 -0.004 0.000 0.800 438 E CB -1.445 28.252 29.700 -0.005 0.000 0.746 438 E HN 0.910 nan 8.360 nan 0.000 0.452 439 E N -0.006 120.191 120.200 -0.005 0.000 2.187 439 E HA 0.047 4.397 4.350 0.000 0.000 0.199 439 E C 2.290 178.889 176.600 -0.001 0.000 1.004 439 E CA 2.286 58.683 56.400 -0.004 0.000 0.813 439 E CB -0.754 28.942 29.700 -0.008 0.000 0.736 439 E HN 1.032 nan 8.360 nan 0.000 0.468 440 A N -0.714 122.104 122.820 -0.002 0.000 2.169 440 A HA 0.442 4.762 4.320 0.000 0.000 0.210 440 A C 2.259 179.843 177.584 -0.001 0.000 1.168 440 A CA 1.400 53.437 52.037 -0.001 0.000 0.813 440 A CB -0.063 18.936 19.000 -0.002 0.000 0.861 440 A HN 0.624 nan 8.150 nan 0.000 0.481 441 E N -0.540 119.659 120.200 -0.001 0.000 2.005 441 E HA 0.125 4.475 4.350 0.000 0.000 0.191 441 E C 2.268 178.868 176.600 0.000 0.000 0.987 441 E CA 1.718 58.118 56.400 -0.001 0.000 0.814 441 E CB -1.479 28.220 29.700 -0.002 0.000 0.772 441 E HN 1.147 nan 8.360 nan 0.000 0.453 442 L N 0.690 121.914 121.223 0.002 0.000 2.265 442 L HA 0.148 4.488 4.340 0.000 0.000 0.215 442 L C 2.633 179.506 176.870 0.005 0.000 1.117 442 L CA 2.626 57.468 54.840 0.004 0.000 0.782 442 L CB -1.315 40.748 42.059 0.007 0.000 0.914 442 L HN 0.503 nan 8.230 nan 0.000 0.441 443 R N -0.347 120.156 120.500 0.005 0.000 2.153 443 R HA -0.042 4.298 4.340 0.000 0.000 0.218 443 R C 2.509 178.811 176.300 0.003 0.000 1.072 443 R CA 1.517 57.620 56.100 0.006 0.000 0.990 443 R CB -0.119 30.184 30.300 0.005 0.000 0.889 443 R HN 0.702 nan 8.270 nan 0.000 0.452 444 E N 0.901 121.102 120.200 0.001 0.000 2.028 444 E HA -0.169 4.181 4.350 0.000 0.000 0.191 444 E C 2.092 178.692 176.600 -0.001 0.000 0.988 444 E CA 1.738 58.138 56.400 -0.000 0.000 0.799 444 E CB -0.866 28.833 29.700 -0.001 0.000 0.755 444 E HN 0.576 nan 8.360 nan 0.000 0.447 445 K N 0.073 120.472 120.400 -0.001 0.000 2.152 445 K HA 0.121 4.441 4.320 0.000 0.000 0.206 445 K C 2.577 179.176 176.600 -0.002 0.000 1.048 445 K CA 2.437 58.723 56.287 -0.002 0.000 0.933 445 K CB -1.713 30.786 32.500 -0.002 0.000 0.721 445 K HN 1.121 nan 8.250 nan 0.000 0.447 446 I N 0.558 121.128 120.570 0.000 0.000 2.252 446 I HA 0.278 4.448 4.170 0.000 0.000 0.245 446 I C 2.893 179.009 176.117 -0.001 0.000 1.102 446 I CA 2.303 63.603 61.300 0.000 0.000 1.385 446 I CB -1.627 36.376 38.000 0.004 0.000 1.064 446 I HN 0.630 nan 8.210 nan 0.000 0.414 447 A N 0.022 122.841 122.820 -0.001 0.000 1.898 447 A HA 0.059 4.380 4.320 0.000 0.000 0.216 447 A C 2.699 180.280 177.584 -0.004 0.000 1.181 447 A CA 3.704 55.740 52.037 -0.002 0.000 0.620 447 A CB -0.974 18.025 19.000 -0.001 0.000 0.819 447 A HN 1.350 nan 8.150 nan 0.000 0.442 448 M N -0.434 119.164 119.600 -0.004 0.000 2.065 448 M HA 0.112 4.592 4.480 0.000 0.000 0.259 448 M C 2.760 179.056 176.300 -0.006 0.000 1.069 448 M CA 2.839 58.136 55.300 -0.005 0.000 1.110 448 M CB -2.277 30.321 32.600 -0.005 0.000 1.328 448 M HN 1.087 nan 8.290 nan 0.000 0.405 449 L N -0.272 120.947 121.223 -0.007 0.000 2.046 449 L HA 0.359 4.699 4.340 0.000 0.000 0.208 449 L C 2.912 179.777 176.870 -0.009 0.000 1.077 449 L CA 2.836 57.671 54.840 -0.009 0.000 0.747 449 L CB -2.320 39.733 42.059 -0.009 0.000 0.896 449 L HN 1.030 nan 8.230 nan 0.000 0.432 450 A N -0.638 122.177 122.820 -0.008 0.000 2.024 450 A HA 0.122 4.442 4.320 0.000 0.000 0.220 450 A C 2.755 180.334 177.584 -0.008 0.000 1.164 450 A CA 2.099 54.130 52.037 -0.008 0.000 0.643 450 A CB -0.839 18.157 19.000 -0.007 0.000 0.806 450 A HN 1.316 nan 8.150 nan 0.000 0.451 451 A N -0.012 122.804 122.820 -0.008 0.000 1.898 451 A HA 0.125 4.446 4.320 0.000 0.000 0.216 451 A C 2.345 179.924 177.584 -0.009 0.000 1.181 451 A CA 1.947 53.979 52.037 -0.008 0.000 0.620 451 A CB -1.142 17.854 19.000 -0.007 0.000 0.819 451 A HN 1.216 nan 8.150 nan 0.000 0.442 452 I N -0.476 120.088 120.570 -0.010 0.000 2.700 452 I HA 0.056 4.226 4.170 0.000 0.000 0.261 452 I C 2.591 178.701 176.117 -0.013 0.000 1.219 452 I CA 2.208 63.501 61.300 -0.011 0.000 1.463 452 I CB -1.913 36.079 38.000 -0.012 0.000 1.092 452 I HN 0.584 nan 8.210 nan 0.000 0.452 453 I N 0.028 120.590 120.570 -0.012 0.000 2.852 453 I HA 0.452 4.622 4.170 0.000 0.000 0.264 453 I C 2.532 178.642 176.117 -0.012 0.000 1.179 453 I CA 1.646 62.938 61.300 -0.013 0.000 1.480 453 I CB -1.291 36.702 38.000 -0.013 0.000 1.111 453 I HN 0.454 nan 8.210 nan 0.000 0.441 454 G N 0.227 109.020 108.800 -0.011 0.000 2.656 454 G HA2 0.332 4.292 3.960 0.000 0.000 0.211 454 G HA3 0.332 4.292 3.960 0.000 0.000 0.211 454 G C 0.639 175.533 174.900 -0.010 0.000 1.137 454 G CA 0.983 46.077 45.100 -0.010 0.000 0.802 454 G HN 0.789 nan 8.290 nan 0.000 0.527 455 D N 0.213 120.607 120.400 -0.011 0.000 2.347 455 D HA 0.547 5.187 4.640 0.000 0.000 0.235 455 D C 1.003 177.296 176.300 -0.013 0.000 1.149 455 D CA 0.331 54.324 54.000 -0.011 0.000 0.850 455 D CB 0.182 40.976 40.800 -0.010 0.000 1.061 455 D HN 0.338 nan 8.370 nan 0.000 0.487 456 E N 0.039 120.231 120.200 -0.013 0.000 2.152 456 E HA 0.062 4.413 4.350 0.000 0.000 0.192 456 E C 2.342 178.932 176.600 -0.017 0.000 0.983 456 E CA 1.623 58.014 56.400 -0.015 0.000 0.818 456 E CB -0.600 29.091 29.700 -0.015 0.000 0.758 456 E HN 0.735 nan 8.360 nan 0.000 0.467 457 R N -0.282 120.208 120.500 -0.016 0.000 2.080 457 R HA 0.220 4.560 4.340 0.000 0.000 0.222 457 R C 2.888 179.178 176.300 -0.016 0.000 1.107 457 R CA 2.065 58.154 56.100 -0.017 0.000 0.980 457 R CB -1.708 28.582 30.300 -0.016 0.000 0.879 457 R HN 0.628 nan 8.270 nan 0.000 0.439 458 T N -0.342 114.205 114.554 -0.013 0.000 2.821 458 T HA 0.128 4.479 4.350 0.000 0.000 0.267 458 T C 2.547 177.240 174.700 -0.012 0.000 1.046 458 T CA 3.605 65.698 62.100 -0.012 0.000 1.139 458 T CB -0.583 68.279 68.868 -0.010 0.000 0.871 458 T HN 0.623 nan 8.240 nan 0.000 0.454 459 M N 0.906 120.498 119.600 -0.013 0.000 2.110 459 M HA 0.095 4.575 4.480 0.000 0.000 0.257 459 M C 2.739 179.031 176.300 -0.013 0.000 1.071 459 M CA 3.225 58.517 55.300 -0.014 0.000 1.096 459 M CB -2.512 30.079 32.600 -0.015 0.000 1.300 459 M HN 0.944 nan 8.290 nan 0.000 0.411 460 Y N 0.110 120.401 120.300 -0.015 0.000 2.114 460 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 460 Y C 2.691 178.583 175.900 -0.013 0.000 1.165 460 Y CA 3.631 61.722 58.100 -0.015 0.000 1.148 460 Y CB -2.378 36.069 38.460 -0.022 0.000 0.972 460 Y HN 0.918 nan 8.280 nan 0.000 0.504 461 N N 0.604 119.296 118.700 -0.013 0.000 2.149 461 N HA -0.053 4.687 4.740 0.000 0.000 0.188 461 N C 2.342 177.847 175.510 -0.008 0.000 1.019 461 N CA 3.281 56.325 53.050 -0.011 0.000 0.857 461 N CB -1.134 37.347 38.487 -0.010 0.000 0.997 461 N HN 1.344 nan 8.380 nan 0.000 0.426 462 L N -0.740 120.478 121.223 -0.008 0.000 2.012 462 L HA 0.218 4.558 4.340 0.000 0.000 0.210 462 L C 3.368 180.236 176.870 -0.003 0.000 1.073 462 L CA 3.691 58.527 54.840 -0.006 0.000 0.748 462 L CB -1.997 40.057 42.059 -0.008 0.000 0.891 462 L HN 0.858 nan 8.230 nan 0.000 0.431 463 M N -0.105 119.494 119.600 -0.002 0.000 2.296 463 M HA 0.111 4.591 4.480 0.000 0.000 0.265 463 M C 2.663 178.967 176.300 0.007 0.000 1.064 463 M CA 3.005 58.308 55.300 0.006 0.000 1.109 463 M CB -2.074 30.532 32.600 0.011 0.000 1.396 463 M HN 0.863 nan 8.290 nan 0.000 0.430 464 K N 0.748 121.147 120.400 -0.001 0.000 1.991 464 K HA 0.086 4.406 4.320 0.000 0.000 0.207 464 K C 2.519 179.118 176.600 -0.002 0.000 1.045 464 K CA 2.853 59.137 56.287 -0.005 0.000 0.937 464 K CB -1.727 30.766 32.500 -0.010 0.000 0.720 464 K HN 0.869 nan 8.250 nan 0.000 0.438 465 K N 0.451 120.849 120.400 -0.002 0.000 2.059 465 K HA -0.205 4.115 4.320 0.000 0.000 0.212 465 K C 2.542 179.142 176.600 0.001 0.000 1.050 465 K CA 2.781 59.067 56.287 -0.001 0.000 0.927 465 K CB -1.709 30.790 32.500 -0.002 0.000 0.714 465 K HN 0.850 nan 8.250 nan 0.000 0.447 466 E N 0.019 120.221 120.200 0.002 0.000 2.028 466 E HA 0.169 4.519 4.350 0.000 0.000 0.191 466 E C 2.711 179.316 176.600 0.007 0.000 0.988 466 E CA 2.377 58.780 56.400 0.005 0.000 0.799 466 E CB -1.397 28.307 29.700 0.007 0.000 0.755 466 E HN 1.083 nan 8.360 nan 0.000 0.447 467 L N 0.785 122.014 121.223 0.011 0.000 2.056 467 L HA 0.189 4.529 4.340 0.000 0.000 0.207 467 L C 3.121 179.990 176.870 -0.001 0.000 1.078 467 L CA 3.460 58.305 54.840 0.009 0.000 0.749 467 L CB -2.296 39.769 42.059 0.010 0.000 0.901 467 L HN 0.779 nan 8.230 nan 0.000 0.433 468 R N 0.075 120.573 120.500 -0.002 0.000 2.119 468 R HA -0.198 4.142 4.340 0.000 0.000 0.246 468 R C 2.401 178.701 176.300 0.000 0.000 1.146 468 R CA 3.387 59.486 56.100 -0.002 0.000 0.962 468 R CB -1.978 28.323 30.300 0.000 0.000 0.863 468 R HN 1.042 nan 8.270 nan 0.000 0.442 469 E N 0.061 120.262 120.200 0.001 0.000 2.077 469 E HA 0.119 4.469 4.350 0.000 0.000 0.193 469 E C 2.607 179.207 176.600 0.000 0.000 0.989 469 E CA 2.036 58.437 56.400 0.001 0.000 0.800 469 E CB -1.165 28.535 29.700 0.000 0.000 0.746 469 E HN 1.062 nan 8.360 nan 0.000 0.452 470 V N 0.817 120.731 119.914 0.000 0.000 2.548 470 V HA 0.071 4.191 4.120 0.000 0.000 0.249 470 V C 2.775 178.867 176.094 -0.003 0.000 1.055 470 V CA 3.307 65.607 62.300 -0.001 0.000 1.065 470 V CB -1.443 30.381 31.823 0.002 0.000 0.681 470 V HN 0.645 nan 8.190 nan 0.000 0.462 471 K N 0.361 120.759 120.400 -0.004 0.000 2.211 471 K HA -0.108 4.212 4.320 0.000 0.000 0.204 471 K C 2.283 178.883 176.600 -0.000 0.000 1.047 471 K CA 2.696 58.981 56.287 -0.004 0.000 0.935 471 K CB -1.198 31.300 32.500 -0.004 0.000 0.728 471 K HN 0.893 nan 8.250 nan 0.000 0.452 472 K N 0.072 120.472 120.400 0.001 0.000 2.035 472 K HA 0.265 4.585 4.320 0.000 0.000 0.213 472 K C 2.774 179.374 176.600 0.001 0.000 1.027 472 K CA 1.995 58.283 56.287 0.002 0.000 0.950 472 K CB -1.555 30.947 32.500 0.002 0.000 0.790 472 K HN 0.683 nan 8.250 nan 0.000 0.448 473 K N -0.327 120.073 120.400 -0.000 0.000 2.056 473 K HA -0.198 4.122 4.320 0.000 0.000 0.225 473 K C 2.691 179.290 176.600 -0.002 0.000 1.053 473 K CA 4.027 60.313 56.287 -0.001 0.000 0.966 473 K CB -2.200 30.298 32.500 -0.003 0.000 0.735 473 K HN 1.134 nan 8.250 nan 0.000 0.455 474 F N -0.889 119.059 119.950 -0.002 0.000 2.059 474 F HA 0.521 5.048 4.527 0.000 0.000 0.289 474 F C 2.333 178.132 175.800 -0.001 0.000 1.128 474 F CA 1.211 59.209 58.000 -0.003 0.000 1.181 474 F CB -1.254 37.743 39.000 -0.005 0.000 1.012 474 F HN 1.622 nan 8.300 nan 0.000 0.473 475 A N 0.694 123.513 122.820 -0.002 0.000 2.060 475 A HA 0.263 4.583 4.320 0.000 0.000 0.267 475 A C 0.369 177.953 177.584 0.001 0.000 1.378 475 A CA 0.795 52.832 52.037 0.000 0.000 0.733 475 A CB -2.587 16.415 19.000 0.003 0.000 1.188 475 A HN 2.668 nan 8.150 nan 0.000 0.311 476 T N 2.619 117.172 114.554 -0.002 0.000 2.853 476 T HA 0.507 4.857 4.350 0.000 0.000 0.298 476 T C -0.978 173.724 174.700 0.003 0.000 0.978 476 T CA -0.306 61.793 62.100 -0.001 0.000 1.152 476 T CB -0.323 68.540 68.868 -0.008 0.000 0.914 476 T HN 0.584 nan 8.240 nan 0.000 0.539 477 P HA 0.454 nan 4.420 nan 0.000 0.268 477 P C 0.645 177.950 177.300 0.009 0.000 1.208 477 P CA -0.397 62.709 63.100 0.009 0.000 0.777 477 P CB 0.290 31.998 31.700 0.013 0.000 0.875 478 R N 0.030 120.536 120.500 0.010 0.000 2.738 478 R HA 0.774 5.114 4.340 0.000 0.000 0.275 478 R C 0.234 176.543 176.300 0.015 0.000 1.121 478 R CA 0.623 56.728 56.100 0.009 0.000 1.207 478 R CB -0.760 29.545 30.300 0.008 0.000 1.141 478 R HN 0.744 nan 8.270 nan 0.000 0.571 479 L N 0.000 121.234 121.223 0.018 0.000 2.949 479 L HA 0.000 4.340 4.340 0.000 0.000 0.249 479 L CA 0.000 54.859 54.840 0.032 0.000 0.813 479 L CB 0.000 42.083 42.059 0.040 0.000 0.961 479 L HN 0.000 nan 8.230 nan 0.000 0.502