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 3bk2_1_A DATA FIRST_RESID 7 DATA SEQUENCE QDHVEIIPLG GXGEIGKNIT VFRFRDEIFV LDGGLAFPEE GXPGVDLLIP DATA SEQUENCE RVDYLIEHRH KIKAWVLTHG HEDHIGGLPF LLPXIFGKES PVPIYGARLT DATA SEQUENCE LGLLRGKLEE FGLRPGAFNL KEISPDDRIQ VGRYFTLDLF RXTHSIPDNS DATA SEQUENCE GVVIRTPIGT IVHTGDFKLD PTPIDGKVSH LAKVAQAGAE GVLLLIADAT DATA SEQUENCE NAERPGYTPS EXEIAKELDR VIGRAPGRVF VTTFASHIHR IQSVIWAAEK DATA SEQUENCE YGRKVAXEGR SXLKFSRIAL ELGYLKVKDR LYTLEEVKDL PDHQVLILAT DATA SEQUENCE GSQGQPXSVL HRLAFEGHAK XAIKPGDTVI LSSSPIPGNE EAVNRVINRL DATA SEQUENCE YALGAYVLYP PTYKVHASGH ASQEELKLIL NLTTPRFFLP WHGEVRHQXN DATA SEQUENCE FKWLAESXSR PPEKTLIGEN GAVYRLTRET FEKVGEVPHG VLYVDGLGVG DATA SEQUENCE DITEEILADR RHXAEEGLVV ITALAGEDPV VEVVSRGFVK AGERLLGEVR DATA SEQUENCE RXALEALKNG VREKKPLERI RDDIYYPVKK FLKKATGRDP XILPVVIEG 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 7 Q HA 0.000 nan 4.340 nan 0.000 0.214 7 Q C 0.000 176.033 176.000 0.055 0.000 1.003 7 Q CA 0.000 55.836 55.803 0.055 0.000 1.022 7 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 8 D N 1.929 122.341 120.400 0.020 0.000 2.399 8 D HA 0.355 4.993 4.640 -0.004 0.000 0.241 8 D C 0.021 176.357 176.300 0.060 0.000 1.133 8 D CA 0.812 54.772 54.000 -0.067 0.000 0.890 8 D CB 0.460 41.350 40.800 0.150 0.000 1.201 8 D HN 0.529 nan 8.370 nan 0.000 0.432 9 H N -2.832 116.215 119.070 -0.039 0.000 3.079 9 H HA 0.543 5.097 4.556 -0.004 0.000 0.356 9 H C -1.535 173.867 175.328 0.123 0.000 1.221 9 H CA -1.065 55.030 56.048 0.078 0.000 1.185 9 H CB 0.284 30.055 29.762 0.017 0.000 1.882 9 H HN 0.055 nan 8.280 nan 0.000 0.543 10 V N 1.686 121.847 119.914 0.411 0.000 2.539 10 V HA 0.290 4.407 4.120 -0.004 0.000 0.292 10 V C 0.060 176.377 176.094 0.372 0.000 1.045 10 V CA -0.523 62.048 62.300 0.452 0.000 0.945 10 V CB 1.455 33.571 31.823 0.488 0.000 0.993 10 V HN 0.863 nan 8.190 nan 0.000 0.464 11 E N 3.295 123.679 120.200 0.307 0.000 2.158 11 E HA 0.589 4.936 4.350 -0.004 0.000 0.271 11 E C -1.308 175.326 176.600 0.056 0.000 0.911 11 E CA -0.494 56.010 56.400 0.172 0.000 0.767 11 E CB 1.543 31.313 29.700 0.116 0.000 1.120 11 E HN 0.560 nan 8.360 nan 0.000 0.405 12 I N 5.466 126.044 120.570 0.013 0.000 2.378 12 I HA 0.355 4.522 4.170 -0.004 0.000 0.291 12 I C -0.508 175.503 176.117 -0.177 0.000 0.992 12 I CA -0.383 60.792 61.300 -0.208 0.000 1.154 12 I CB 1.220 39.152 38.000 -0.113 0.000 1.315 12 I HN 0.423 nan 8.210 nan 0.000 0.448 13 I N 8.198 128.548 120.570 -0.367 0.000 2.521 13 I HA 0.328 4.496 4.170 -0.004 0.000 0.277 13 I C -2.576 173.351 176.117 -0.316 0.000 1.054 13 I CA -1.796 59.296 61.300 -0.345 0.000 1.117 13 I CB 1.533 39.211 38.000 -0.538 0.000 1.217 13 I HN 0.216 nan 8.210 nan 0.000 0.469 14 P HA 0.274 nan 4.420 nan 0.000 0.280 14 P C 0.267 177.495 177.300 -0.119 0.000 1.244 14 P CA -0.119 62.912 63.100 -0.116 0.000 0.784 14 P CB 1.099 32.800 31.700 0.001 0.000 0.913 15 L N 1.576 122.752 121.223 -0.078 0.000 2.731 15 L HA 0.480 4.817 4.340 -0.004 0.000 0.240 15 L C 0.918 177.790 176.870 0.004 0.000 1.120 15 L CA 0.097 54.913 54.840 -0.040 0.000 0.913 15 L CB 0.398 42.441 42.059 -0.026 0.000 1.213 15 L HN 0.534 nan 8.230 nan 0.000 0.515 16 G N -1.159 107.651 108.800 0.017 0.000 2.616 16 G HA2 0.497 4.454 3.960 -0.004 0.000 0.294 16 G HA3 0.497 4.454 3.960 -0.004 0.000 0.294 16 G C -0.628 174.310 174.900 0.064 0.000 1.489 16 G CA -0.017 45.096 45.100 0.022 0.000 0.836 16 G HN 0.180 nan 8.290 nan 0.000 0.527 20 E N -0.443 119.723 120.200 -0.057 0.000 2.429 20 E HA 0.571 4.918 4.350 -0.004 0.000 0.280 20 E C -1.774 174.720 176.600 -0.176 0.000 1.068 20 E CA -1.127 55.231 56.400 -0.071 0.000 0.837 20 E CB 1.028 30.691 29.700 -0.062 0.000 1.357 20 E HN 0.019 nan 8.360 nan 0.000 0.455 21 I N 1.335 121.803 120.570 -0.169 0.000 2.405 21 I HA 0.653 4.820 4.170 -0.004 0.000 0.280 21 I C -0.012 175.969 176.117 -0.227 0.000 1.027 21 I CA -0.066 61.052 61.300 -0.304 0.000 1.161 21 I CB 1.142 39.047 38.000 -0.159 0.000 1.300 21 I HN 0.821 nan 8.210 nan 0.000 0.463 22 G N 4.618 113.227 108.800 -0.319 0.000 2.347 22 G HA2 0.084 4.042 3.960 -0.004 0.000 0.321 22 G HA3 0.084 4.042 3.960 -0.004 0.000 0.321 22 G C -0.564 174.220 174.900 -0.194 0.000 1.412 22 G CA -0.792 44.186 45.100 -0.205 0.000 0.990 22 G HN 0.776 nan 8.290 nan 0.000 0.637 23 K N -0.166 120.129 120.400 -0.174 0.000 3.356 23 K HA -0.253 4.065 4.320 -0.004 0.000 0.270 23 K C -0.136 176.416 176.600 -0.079 0.000 0.901 23 K CA 1.349 57.559 56.287 -0.129 0.000 0.688 23 K CB -1.793 30.642 32.500 -0.109 0.000 1.460 23 K HN 0.519 nan 8.250 nan 0.000 0.458 24 N N 1.113 119.742 118.700 -0.117 0.000 2.497 24 N HA 0.354 5.092 4.740 -0.004 0.000 0.268 24 N C -0.057 175.517 175.510 0.107 0.000 1.171 24 N CA 0.329 53.401 53.050 0.036 0.000 0.948 24 N CB 1.032 39.540 38.487 0.036 0.000 1.069 24 N HN 0.569 nan 8.380 nan 0.000 0.460 25 I N 0.574 121.232 120.570 0.147 0.000 2.735 25 I HA 0.124 4.291 4.170 -0.004 0.000 0.287 25 I C -1.577 174.557 176.117 0.028 0.000 1.452 25 I CA -0.248 61.124 61.300 0.120 0.000 1.061 25 I CB 1.623 39.696 38.000 0.123 0.000 1.383 25 I HN 0.275 nan 8.210 nan 0.000 0.425 26 T N 6.418 120.942 114.554 -0.050 0.000 2.881 26 T HA 0.509 4.856 4.350 -0.004 0.000 0.290 26 T C -0.844 173.621 174.700 -0.392 0.000 1.000 26 T CA -0.475 61.492 62.100 -0.223 0.000 0.978 26 T CB 2.056 70.790 68.868 -0.223 0.000 0.997 26 T HN 0.277 nan 8.240 nan 0.000 0.443 27 V N 3.879 123.487 119.914 -0.511 0.000 2.439 27 V HA 0.583 4.701 4.120 -0.004 0.000 0.282 27 V C -0.804 174.843 176.094 -0.743 0.000 1.039 27 V CA -0.652 61.337 62.300 -0.518 0.000 0.913 27 V CB 0.628 32.222 31.823 -0.381 0.000 0.983 27 V HN 0.767 nan 8.190 nan 0.000 0.460 28 F N 3.854 123.432 119.950 -0.620 0.000 2.508 28 F HA 0.785 5.310 4.527 -0.004 0.000 0.325 28 F C 0.229 175.887 175.800 -0.236 0.000 1.090 28 F CA -0.594 57.074 58.000 -0.553 0.000 0.945 28 F CB 1.860 40.166 39.000 -1.156 0.000 1.156 28 F HN 0.357 nan 8.300 nan 0.000 0.463 29 R N 2.704 123.375 120.500 0.285 0.000 2.626 29 R HA 0.570 4.908 4.340 -0.004 0.000 0.274 29 R C -2.424 174.195 176.300 0.532 0.000 1.031 29 R CA -0.636 55.712 56.100 0.413 0.000 0.898 29 R CB 1.725 32.142 30.300 0.194 0.000 1.222 29 R HN 0.621 nan 8.270 nan 0.000 0.455 30 F N 4.829 124.963 119.950 0.307 0.000 2.536 30 F HA 0.471 4.996 4.527 -0.004 0.000 0.322 30 F C 0.489 176.198 175.800 -0.151 0.000 1.144 30 F CA -0.202 57.759 58.000 -0.065 0.000 0.924 30 F CB 1.059 39.823 39.000 -0.394 0.000 1.181 30 F HN 0.846 nan 8.300 nan 0.000 0.438 31 R N 1.914 121.994 120.500 -0.699 0.000 3.896 31 R HA -0.301 4.036 4.340 -0.004 0.000 0.391 31 R C -0.391 175.848 176.300 -0.102 0.000 0.244 31 R CA 2.124 57.958 56.100 -0.444 0.000 1.261 31 R CB -1.069 28.950 30.300 -0.468 0.000 0.966 31 R HN 0.615 nan 8.270 nan 0.000 0.576 32 D N 1.691 122.125 120.400 0.056 0.000 2.559 32 D HA 0.210 4.847 4.640 -0.004 0.000 0.234 32 D C -0.872 175.547 176.300 0.198 0.000 1.226 32 D CA 0.294 54.359 54.000 0.109 0.000 0.830 32 D CB 0.358 41.217 40.800 0.098 0.000 1.028 32 D HN 0.188 nan 8.370 nan 0.000 0.492 33 E N 0.578 120.964 120.200 0.310 0.000 2.199 33 E HA 0.478 4.826 4.350 -0.004 0.000 0.265 33 E C -0.312 176.556 176.600 0.448 0.000 0.882 33 E CA -0.531 56.094 56.400 0.374 0.000 0.759 33 E CB 2.563 32.538 29.700 0.457 0.000 1.148 33 E HN 0.060 nan 8.360 nan 0.000 0.412 34 I N 3.345 124.118 120.570 0.339 0.000 2.603 34 I HA 0.505 4.673 4.170 -0.004 0.000 0.300 34 I C -0.649 175.638 176.117 0.284 0.000 1.017 34 I CA -1.102 60.365 61.300 0.278 0.000 1.098 34 I CB 1.199 39.303 38.000 0.172 0.000 1.279 34 I HN 0.469 nan 8.210 nan 0.000 0.437 35 F N 4.383 124.350 119.950 0.029 0.000 2.588 35 F HA 0.829 5.353 4.527 -0.004 0.000 0.310 35 F C -1.722 173.999 175.800 -0.132 0.000 1.082 35 F CA -0.879 57.085 58.000 -0.060 0.000 0.929 35 F CB 1.235 40.162 39.000 -0.121 0.000 1.254 35 F HN 0.031 nan 8.300 nan 0.000 0.455 36 V N 4.016 123.837 119.914 -0.155 0.000 2.513 36 V HA 0.460 4.577 4.120 -0.004 0.000 0.299 36 V C -0.919 175.075 176.094 -0.166 0.000 1.035 36 V CA -0.747 61.263 62.300 -0.483 0.000 0.889 36 V CB 1.659 32.722 31.823 -1.266 0.000 0.988 36 V HN 0.806 nan 8.190 nan 0.000 0.440 37 L N 5.056 126.261 121.223 -0.030 0.000 2.277 37 L HA 0.638 4.976 4.340 -0.004 0.000 0.284 37 L C -0.367 176.640 176.870 0.228 0.000 1.028 37 L CA 0.629 55.568 54.840 0.165 0.000 0.835 37 L CB -0.385 41.765 42.059 0.151 0.000 1.215 37 L HN 0.803 nan 8.230 nan 0.000 0.425 38 D N 3.217 123.870 120.400 0.421 0.000 10.579 38 D HA -0.114 4.524 4.640 -0.004 0.000 0.361 38 D C -0.025 176.629 176.300 0.590 0.000 3.052 38 D CA 1.302 55.587 54.000 0.474 0.000 2.480 38 D CB -0.339 40.699 40.800 0.397 0.000 1.162 38 D HN 0.896 nan 8.370 nan 0.000 0.997 39 G N -0.123 108.898 108.800 0.368 0.000 3.982 39 G HA2 0.598 4.556 3.960 -0.004 0.000 0.274 39 G HA3 0.598 4.556 3.960 -0.004 0.000 0.274 39 G C 0.178 175.134 174.900 0.093 0.000 1.847 39 G CA 0.330 45.608 45.100 0.297 0.000 0.608 39 G HN 0.572 nan 8.290 nan 0.000 0.407 40 G N -0.005 108.818 108.800 0.038 0.000 2.557 40 G HA2 0.770 4.728 3.960 -0.004 0.000 0.292 40 G HA3 0.770 4.728 3.960 -0.004 0.000 0.292 40 G C -0.004 174.856 174.900 -0.068 0.000 1.237 40 G CA -0.429 44.644 45.100 -0.044 0.000 0.978 40 G HN 1.064 nan 8.290 nan 0.000 0.498 41 L N -2.687 118.459 121.223 -0.128 0.000 2.260 41 L HA 0.988 5.325 4.340 -0.004 0.000 0.265 41 L C 0.002 176.709 176.870 -0.271 0.000 1.015 41 L CA -1.697 53.035 54.840 -0.181 0.000 0.826 41 L CB 1.414 43.363 42.059 -0.183 0.000 1.373 41 L HN 0.779 nan 8.230 nan 0.000 0.450 42 A N -0.045 122.609 122.820 -0.277 0.000 2.414 42 A HA 0.813 5.130 4.320 -0.004 0.000 0.306 42 A C -1.140 176.306 177.584 -0.231 0.000 1.054 42 A CA -0.358 51.535 52.037 -0.240 0.000 0.724 42 A CB 0.597 19.520 19.000 -0.127 0.000 1.267 42 A HN 0.504 nan 8.150 nan 0.000 0.418 43 F N 1.790 121.772 119.950 0.053 0.000 2.382 43 F HA 0.499 5.023 4.527 -0.004 0.000 0.331 43 F C -1.744 174.089 175.800 0.055 0.000 1.121 43 F CA -1.663 56.380 58.000 0.072 0.000 1.183 43 F CB 0.523 39.598 39.000 0.124 0.000 1.207 43 F HN 0.311 nan 8.300 nan 0.000 0.555 44 P HA 0.222 nan 4.420 nan 0.000 0.281 44 P C -1.116 176.268 177.300 0.140 0.000 1.249 44 P CA -0.650 62.552 63.100 0.169 0.000 0.810 44 P CB 0.702 32.491 31.700 0.149 0.000 1.008 45 E N 0.714 120.980 120.200 0.110 0.000 2.349 45 E HA 0.148 4.495 4.350 -0.004 0.000 0.262 45 E C 0.166 176.800 176.600 0.057 0.000 1.088 45 E CA -0.692 55.758 56.400 0.083 0.000 0.899 45 E CB 0.623 30.366 29.700 0.073 0.000 1.044 45 E HN 0.420 nan 8.360 nan 0.000 0.420 46 E N 0.565 120.791 120.200 0.043 0.000 2.409 46 E HA 0.265 4.613 4.350 -0.004 0.000 0.257 46 E C 0.558 177.166 176.600 0.014 0.000 1.150 46 E CA 0.402 56.813 56.400 0.019 0.000 0.942 46 E CB 0.598 30.316 29.700 0.030 0.000 0.979 46 E HN 0.754 nan 8.360 nan 0.000 0.447 50 G N -0.525 108.262 108.800 -0.021 0.000 2.498 50 G HA2 -0.244 3.713 3.960 -0.004 0.000 0.229 50 G HA3 -0.244 3.713 3.960 -0.004 0.000 0.229 50 G C 0.009 174.917 174.900 0.013 0.000 1.156 50 G CA 0.038 45.132 45.100 -0.010 0.000 0.680 50 G HN 0.778 nan 8.290 nan 0.000 0.512 51 V N 2.527 122.459 119.914 0.030 0.000 2.521 51 V HA 0.295 4.412 4.120 -0.004 0.000 0.286 51 V C 1.135 177.276 176.094 0.078 0.000 1.034 51 V CA 0.813 63.157 62.300 0.074 0.000 1.045 51 V CB 1.440 33.344 31.823 0.135 0.000 0.974 51 V HN 0.367 nan 8.190 nan 0.000 0.480 52 D N 3.357 123.804 120.400 0.077 0.000 2.259 52 D HA 0.201 4.839 4.640 -0.004 0.000 0.216 52 D C 0.177 176.560 176.300 0.138 0.000 0.961 52 D CA 0.950 55.010 54.000 0.100 0.000 0.878 52 D CB 0.472 41.330 40.800 0.096 0.000 1.009 52 D HN 0.545 nan 8.370 nan 0.000 0.490 53 L N -2.252 119.011 121.223 0.067 0.000 2.671 53 L HA 0.485 4.822 4.340 -0.004 0.000 0.259 53 L C -1.599 175.209 176.870 -0.104 0.000 1.021 53 L CA -1.053 53.792 54.840 0.009 0.000 0.871 53 L CB 1.721 43.773 42.059 -0.011 0.000 1.472 53 L HN -0.308 nan 8.230 nan 0.000 0.410 54 L N 2.477 123.603 121.223 -0.161 0.000 2.346 54 L HA 0.805 5.142 4.340 -0.004 0.000 0.274 54 L C -0.417 176.298 176.870 -0.260 0.000 1.007 54 L CA -0.820 53.859 54.840 -0.267 0.000 0.818 54 L CB 1.863 43.758 42.059 -0.273 0.000 1.284 54 L HN 0.824 nan 8.230 nan 0.000 0.424 55 I N -0.304 120.097 120.570 -0.281 0.000 2.785 55 I HA 0.682 4.850 4.170 -0.004 0.000 0.302 55 I C -2.738 173.287 176.117 -0.152 0.000 1.069 55 I CA -2.638 58.546 61.300 -0.193 0.000 1.045 55 I CB 2.451 40.334 38.000 -0.194 0.000 1.236 55 I HN 0.258 nan 8.210 nan 0.000 0.429 56 P HA 0.291 nan 4.420 nan 0.000 0.275 56 P C -1.148 176.142 177.300 -0.017 0.000 1.228 56 P CA -0.319 62.755 63.100 -0.042 0.000 0.786 56 P CB 0.551 32.251 31.700 0.001 0.000 0.927 57 R N 1.150 121.644 120.500 -0.009 0.000 2.347 57 R HA 0.225 4.562 4.340 -0.004 0.000 0.304 57 R C 0.394 176.722 176.300 0.046 0.000 1.072 57 R CA -0.361 55.745 56.100 0.010 0.000 0.980 57 R CB 0.330 30.632 30.300 0.002 0.000 0.986 57 R HN 0.347 nan 8.270 nan 0.000 0.448 58 V N -0.459 119.489 119.914 0.056 0.000 2.887 58 V HA 0.153 4.270 4.120 -0.004 0.000 0.370 58 V C 0.137 176.279 176.094 0.080 0.000 1.322 58 V CA -0.393 61.956 62.300 0.081 0.000 1.267 58 V CB 0.491 32.371 31.823 0.096 0.000 1.344 58 V HN 0.562 nan 8.190 nan 0.000 0.573 59 D N 0.981 121.425 120.400 0.074 0.000 2.133 59 D HA -0.246 4.392 4.640 -0.004 0.000 0.195 59 D C 1.591 177.930 176.300 0.065 0.000 0.997 59 D CA 2.228 56.259 54.000 0.051 0.000 0.840 59 D CB -0.318 40.511 40.800 0.049 0.000 0.947 59 D HN 0.655 nan 8.370 nan 0.000 0.452 60 Y N 0.796 121.104 120.300 0.013 0.000 2.224 60 Y HA -0.121 4.426 4.550 -0.005 0.000 0.289 60 Y C 1.954 177.905 175.900 0.085 0.000 1.146 60 Y CA 1.298 59.435 58.100 0.061 0.000 1.182 60 Y CB -0.163 38.344 38.460 0.078 0.000 0.983 60 Y HN -0.032 nan 8.280 nan 0.000 0.524 61 L N -0.746 120.601 121.223 0.208 0.000 2.240 61 L HA -0.132 4.205 4.340 -0.004 0.000 0.211 61 L C 2.228 179.085 176.870 -0.022 0.000 1.106 61 L CA 0.684 55.584 54.840 0.101 0.000 0.793 61 L CB -0.327 41.764 42.059 0.054 0.000 0.927 61 L HN 0.254 nan 8.230 nan 0.000 0.446 62 I N -0.093 120.451 120.570 -0.043 0.000 2.252 62 I HA -0.275 3.892 4.170 -0.004 0.000 0.245 62 I C 2.610 178.662 176.117 -0.108 0.000 1.102 62 I CA 1.345 62.602 61.300 -0.072 0.000 1.385 62 I CB -0.207 37.764 38.000 -0.047 0.000 1.064 62 I HN 0.333 nan 8.210 nan 0.000 0.414 63 E N 0.591 120.671 120.200 -0.201 0.000 2.072 63 E HA -0.224 4.123 4.350 -0.004 0.000 0.191 63 E C 1.346 177.680 176.600 -0.442 0.000 0.985 63 E CA 1.175 57.357 56.400 -0.364 0.000 0.801 63 E CB 0.098 29.468 29.700 -0.550 0.000 0.750 63 E HN 0.554 nan 8.360 nan 0.000 0.452 64 H N 0.052 119.018 119.070 -0.174 0.000 2.507 64 H HA 0.104 4.657 4.556 -0.005 0.000 0.294 64 H C 1.649 176.986 175.328 0.015 0.000 1.064 64 H CA 0.348 56.325 56.048 -0.120 0.000 1.138 64 H CB 0.170 29.770 29.762 -0.270 0.000 1.515 64 H HN 0.287 nan 8.280 nan 0.000 0.547 65 R N 0.767 121.330 120.500 0.105 0.000 2.119 65 R HA -0.211 4.127 4.340 -0.004 0.000 0.246 65 R C 1.358 177.862 176.300 0.340 0.000 1.146 65 R CA 1.625 57.833 56.100 0.179 0.000 0.962 65 R CB -0.755 29.611 30.300 0.109 0.000 0.863 65 R HN 0.418 nan 8.270 nan 0.000 0.442 66 H N 0.267 119.445 119.070 0.179 0.000 2.545 66 H HA 0.040 4.594 4.556 -0.004 0.000 0.282 66 H C 1.111 176.546 175.328 0.178 0.000 1.020 66 H CA 0.927 57.083 56.048 0.179 0.000 1.243 66 H CB 0.330 30.167 29.762 0.125 0.000 1.377 66 H HN 0.347 nan 8.280 nan 0.000 0.581 67 K N 0.332 120.856 120.400 0.206 0.000 2.361 67 K HA 0.097 4.415 4.320 -0.004 0.000 0.196 67 K C 0.347 177.051 176.600 0.174 0.000 1.039 67 K CA 0.008 56.389 56.287 0.157 0.000 1.001 67 K CB 0.591 33.185 32.500 0.158 0.000 0.795 67 K HN 0.181 nan 8.250 nan 0.000 0.495 68 I N 2.536 123.236 120.570 0.217 0.000 2.505 68 I HA -0.060 4.107 4.170 -0.004 0.000 0.287 68 I C 1.067 177.316 176.117 0.220 0.000 1.104 68 I CA 0.104 61.551 61.300 0.246 0.000 1.387 68 I CB 0.681 38.891 38.000 0.350 0.000 1.404 68 I HN -0.114 nan 8.210 nan 0.000 0.528 69 K N 5.173 125.706 120.400 0.222 0.000 2.356 69 K HA 0.446 4.763 4.320 -0.004 0.000 0.195 69 K C 0.214 176.937 176.600 0.205 0.000 1.037 69 K CA 0.175 56.572 56.287 0.184 0.000 1.014 69 K CB 0.497 33.114 32.500 0.195 0.000 0.815 69 K HN 0.730 nan 8.250 nan 0.000 0.507 70 A N -0.206 122.773 122.820 0.265 0.000 2.567 70 A HA 0.472 4.789 4.320 -0.004 0.000 0.291 70 A C -2.084 175.729 177.584 0.381 0.000 1.048 70 A CA -0.802 51.422 52.037 0.311 0.000 0.661 70 A CB 0.711 19.936 19.000 0.376 0.000 1.288 70 A HN 0.142 nan 8.150 nan 0.000 0.424 71 W N 1.945 123.386 121.300 0.234 0.000 2.538 71 W HA 0.606 5.264 4.660 -0.004 0.000 0.322 71 W C -1.739 174.916 176.519 0.226 0.000 1.028 71 W CA -0.657 56.829 57.345 0.235 0.000 1.228 71 W CB 1.860 31.426 29.460 0.178 0.000 1.356 71 W HN 0.588 nan 8.180 nan 0.000 0.452 72 V N 7.399 127.641 119.914 0.546 0.000 2.417 72 V HA 0.408 4.525 4.120 -0.004 0.000 0.291 72 V C 0.020 176.326 176.094 0.352 0.000 1.024 72 V CA -0.758 61.764 62.300 0.370 0.000 0.861 72 V CB 1.551 33.475 31.823 0.168 0.000 0.985 72 V HN 0.313 nan 8.190 nan 0.000 0.436 73 L N 4.425 125.794 121.223 0.243 0.000 2.305 73 L HA 0.424 4.761 4.340 -0.004 0.000 0.284 73 L C 1.466 178.399 176.870 0.105 0.000 1.013 73 L CA -0.410 54.534 54.840 0.174 0.000 0.819 73 L CB 1.775 43.889 42.059 0.093 0.000 1.227 73 L HN 0.816 nan 8.230 nan 0.000 0.417 74 T N -2.442 112.186 114.554 0.123 0.000 2.942 74 T HA 0.008 4.355 4.350 -0.004 0.000 0.265 74 T C 0.533 175.335 174.700 0.170 0.000 1.062 74 T CA 0.818 62.983 62.100 0.107 0.000 1.139 74 T CB -0.162 68.790 68.868 0.140 0.000 0.883 74 T HN 0.766 nan 8.240 nan 0.000 0.468 75 H N -2.559 116.457 119.070 -0.091 0.000 2.935 75 H HA 0.401 4.954 4.556 -0.004 0.000 0.297 75 H C 0.508 175.783 175.328 -0.087 0.000 1.423 75 H CA -0.627 55.339 56.048 -0.137 0.000 1.161 75 H CB 0.911 30.548 29.762 -0.209 0.000 1.841 75 H HN 0.076 nan 8.280 nan 0.000 0.506 76 G N -0.231 108.479 108.800 -0.150 0.000 3.210 76 G HA2 0.024 3.981 3.960 -0.004 0.000 0.220 76 G HA3 0.024 3.981 3.960 -0.004 0.000 0.220 76 G C 0.060 174.925 174.900 -0.058 0.000 1.200 76 G CA -0.209 44.784 45.100 -0.178 0.000 0.834 76 G HN 0.631 nan 8.290 nan 0.000 0.524 77 H N -0.115 118.887 119.070 -0.113 0.000 2.815 77 H HA 0.095 4.648 4.556 -0.004 0.000 0.350 77 H C 1.156 176.548 175.328 0.107 0.000 1.080 77 H CA -0.468 55.629 56.048 0.083 0.000 1.433 77 H CB 1.296 31.189 29.762 0.218 0.000 1.432 77 H HN 0.162 nan 8.280 nan 0.000 0.592 78 E N 1.068 121.448 120.200 0.301 0.000 2.171 78 E HA -0.203 4.144 4.350 -0.004 0.000 0.197 78 E C 1.115 177.728 176.600 0.021 0.000 0.997 78 E CA 1.482 57.984 56.400 0.170 0.000 0.810 78 E CB 0.018 29.836 29.700 0.197 0.000 0.738 78 E HN 0.647 nan 8.360 nan 0.000 0.467 79 D N -0.753 119.670 120.400 0.039 0.000 2.323 79 D HA -0.104 4.533 4.640 -0.004 0.000 0.239 79 D C 0.636 176.768 176.300 -0.280 0.000 1.129 79 D CA 0.548 54.483 54.000 -0.108 0.000 0.865 79 D CB -0.037 40.707 40.800 -0.093 0.000 0.913 79 D HN 0.375 nan 8.370 nan 0.000 0.517 80 H N -0.368 118.718 119.070 0.026 0.000 3.436 80 H HA 0.202 4.756 4.556 -0.004 0.000 0.244 80 H C 1.633 176.957 175.328 -0.006 0.000 1.009 80 H CA 0.384 56.441 56.048 0.015 0.000 1.129 80 H CB 1.342 31.001 29.762 -0.171 0.000 1.473 80 H HN 0.242 nan 8.280 nan 0.000 0.510 81 I N -3.349 117.250 120.570 0.049 0.000 4.442 81 I HA 0.429 4.596 4.170 -0.004 0.000 0.331 81 I C 1.832 177.921 176.117 -0.047 0.000 1.364 81 I CA 0.261 61.542 61.300 -0.031 0.000 1.207 81 I CB 0.460 38.418 38.000 -0.071 0.000 1.298 81 I HN -0.066 nan 8.210 nan 0.000 0.463 82 G N 1.665 110.467 108.800 0.003 0.000 2.470 82 G HA2 -0.072 3.885 3.960 -0.004 0.000 0.220 82 G HA3 -0.072 3.885 3.960 -0.004 0.000 0.220 82 G C 1.409 176.341 174.900 0.053 0.000 1.121 82 G CA 0.912 46.030 45.100 0.030 0.000 0.766 82 G HN 0.535 nan 8.290 nan 0.000 0.553 83 G N 0.443 109.260 108.800 0.027 0.000 2.603 83 G HA2 0.074 4.031 3.960 -0.004 0.000 0.214 83 G HA3 0.074 4.031 3.960 -0.004 0.000 0.214 83 G C 1.683 176.599 174.900 0.027 0.000 1.140 83 G CA 0.122 45.290 45.100 0.114 0.000 0.800 83 G HN 0.400 nan 8.290 nan 0.000 0.533 84 L N 0.812 121.932 121.223 -0.172 0.000 2.051 84 L HA -0.118 4.220 4.340 -0.004 0.000 0.214 84 L C -0.091 176.497 176.870 -0.469 0.000 1.076 84 L CA 1.412 56.023 54.840 -0.381 0.000 0.758 84 L CB -1.222 40.547 42.059 -0.483 0.000 0.890 84 L HN 0.156 nan 8.230 nan 0.000 0.433 85 P HA -0.144 nan 4.420 nan 0.000 0.225 85 P C 1.021 177.805 177.300 -0.860 0.000 1.148 85 P CA 1.435 63.900 63.100 -1.058 0.000 0.779 85 P CB 0.052 30.526 31.700 -2.043 0.000 0.780 86 F N -2.147 117.643 119.950 -0.267 0.000 2.419 86 F HA 0.138 4.662 4.527 -0.004 0.000 0.283 86 F C 2.169 177.925 175.800 -0.073 0.000 1.044 86 F CA 0.390 58.344 58.000 -0.076 0.000 1.376 86 F CB -1.139 37.851 39.000 -0.016 0.000 1.131 86 F HN -0.291 nan 8.300 nan 0.000 0.585 87 L N -0.049 121.223 121.223 0.081 0.000 2.046 87 L HA -0.201 4.137 4.340 -0.004 0.000 0.208 87 L C 2.337 179.185 176.870 -0.037 0.000 1.077 87 L CA 1.230 56.092 54.840 0.036 0.000 0.747 87 L CB -0.882 41.209 42.059 0.053 0.000 0.896 87 L HN 0.189 nan 8.230 nan 0.000 0.432 88 L N -0.710 120.403 121.223 -0.183 0.000 1.989 88 L HA -0.101 4.237 4.340 -0.004 0.000 0.211 88 L C -0.969 175.956 176.870 0.093 0.000 1.071 88 L CA 0.872 55.628 54.840 -0.140 0.000 0.749 88 L CB -1.757 39.949 42.059 -0.588 0.000 0.890 88 L HN 0.215 nan 8.230 nan 0.000 0.431 92 F N 1.754 121.835 119.950 0.219 0.000 2.717 92 F HA 0.620 5.145 4.527 -0.004 0.000 0.297 92 F C 1.425 177.330 175.800 0.175 0.000 1.113 92 F CA 0.440 58.574 58.000 0.223 0.000 1.319 92 F CB 0.344 39.538 39.000 0.322 0.000 1.097 92 F HN 0.213 nan 8.300 nan 0.000 0.595 93 G N 0.724 109.717 108.800 0.322 0.000 2.472 93 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.205 93 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.205 93 G C 0.420 175.473 174.900 0.255 0.000 1.270 93 G CA -0.429 44.802 45.100 0.219 0.000 0.974 93 G HN 0.094 nan 8.290 nan 0.000 0.542 94 K N 1.589 122.066 120.400 0.128 0.000 2.458 94 K HA 0.178 4.495 4.320 -0.004 0.000 0.194 94 K C 0.625 177.088 176.600 -0.227 0.000 1.024 94 K CA 1.357 57.688 56.287 0.073 0.000 1.108 94 K CB -0.042 32.484 32.500 0.045 0.000 0.846 94 K HN 0.701 nan 8.250 nan 0.000 0.518 95 E N -1.269 118.731 120.200 -0.334 0.000 2.401 95 E HA 0.401 4.748 4.350 -0.004 0.000 0.280 95 E C -1.327 175.018 176.600 -0.427 0.000 1.039 95 E CA -1.020 54.962 56.400 -0.696 0.000 0.814 95 E CB 1.801 31.280 29.700 -0.369 0.000 1.275 95 E HN -0.094 nan 8.360 nan 0.000 0.448 96 S N 0.428 115.836 115.700 -0.486 0.000 2.558 96 S HA 0.444 4.911 4.470 -0.004 0.000 0.277 96 S C -2.594 171.883 174.600 -0.205 0.000 1.143 96 S CA -0.903 57.154 58.200 -0.238 0.000 0.865 96 S CB 1.610 64.638 63.200 -0.285 0.000 1.102 96 S HN 0.473 nan 8.310 nan 0.000 0.454 97 P HA 0.222 nan 4.420 nan 0.000 0.252 97 P C -0.229 176.994 177.300 -0.128 0.000 1.218 97 P CA 0.040 63.070 63.100 -0.118 0.000 0.807 97 P CB 0.049 31.706 31.700 -0.073 0.000 1.072 98 V N 3.029 122.820 119.914 -0.205 0.000 2.557 98 V HA 0.024 4.141 4.120 -0.004 0.000 0.301 98 V C -2.060 173.963 176.094 -0.118 0.000 1.026 98 V CA -0.968 61.230 62.300 -0.171 0.000 1.137 98 V CB -0.459 31.169 31.823 -0.324 0.000 0.917 98 V HN 0.058 nan 8.190 nan 0.000 0.484 99 P HA 0.251 nan 4.420 nan 0.000 0.267 99 P C -0.464 176.689 177.300 -0.244 0.000 1.209 99 P CA 0.198 63.123 63.100 -0.292 0.000 0.763 99 P CB 0.286 31.761 31.700 -0.374 0.000 0.816 100 I N 4.698 125.100 120.570 -0.281 0.000 2.428 100 I HA 0.254 4.421 4.170 -0.004 0.000 0.279 100 I C -0.252 175.764 176.117 -0.169 0.000 1.040 100 I CA -0.783 60.465 61.300 -0.086 0.000 1.171 100 I CB 0.361 38.314 38.000 -0.079 0.000 1.312 100 I HN 0.284 nan 8.210 nan 0.000 0.470 101 Y N 4.079 124.423 120.300 0.073 0.000 2.299 101 Y HA 0.718 5.265 4.550 -0.005 0.000 0.326 101 Y C 0.984 176.896 175.900 0.021 0.000 1.164 101 Y CA -0.353 57.764 58.100 0.029 0.000 1.234 101 Y CB 1.674 40.138 38.460 0.006 0.000 1.219 101 Y HN 0.558 nan 8.280 nan 0.000 0.497 102 G N 0.040 108.932 108.800 0.154 0.000 2.579 102 G HA2 0.544 4.502 3.960 -0.004 0.000 0.292 102 G HA3 0.544 4.502 3.960 -0.004 0.000 0.292 102 G C -1.554 173.373 174.900 0.045 0.000 1.484 102 G CA -0.548 44.596 45.100 0.072 0.000 0.813 102 G HN 0.790 nan 8.290 nan 0.000 0.515 103 A N 0.639 123.469 122.820 0.018 0.000 2.366 103 A HA 0.586 4.903 4.320 -0.004 0.000 0.250 103 A C 1.777 179.361 177.584 -0.001 0.000 1.099 103 A CA 0.649 52.696 52.037 0.017 0.000 0.794 103 A CB 0.273 19.276 19.000 0.006 0.000 1.056 103 A HN 1.019 nan 8.150 nan 0.000 0.499 104 R N -0.651 119.871 120.500 0.036 0.000 2.094 104 R HA -0.203 4.134 4.340 -0.004 0.000 0.239 104 R C 1.839 178.109 176.300 -0.049 0.000 1.137 104 R CA 2.213 58.340 56.100 0.045 0.000 0.943 104 R CB -0.489 29.906 30.300 0.158 0.000 0.850 104 R HN 0.659 nan 8.270 nan 0.000 0.433 105 L N 0.775 121.878 121.223 -0.199 0.000 2.056 105 L HA -0.113 4.225 4.340 -0.004 0.000 0.207 105 L C 2.035 178.724 176.870 -0.302 0.000 1.078 105 L CA 2.157 56.726 54.840 -0.452 0.000 0.749 105 L CB -0.765 40.721 42.059 -0.955 0.000 0.901 105 L HN 0.222 nan 8.230 nan 0.000 0.433 106 T N 0.081 114.503 114.554 -0.219 0.000 2.684 106 T HA -0.216 4.132 4.350 -0.004 0.000 0.267 106 T C 1.950 176.557 174.700 -0.154 0.000 1.036 106 T CA 2.062 64.058 62.100 -0.173 0.000 1.148 106 T CB -0.387 68.423 68.868 -0.097 0.000 0.863 106 T HN 0.316 nan 8.240 nan 0.000 0.436 107 L N 0.499 121.656 121.223 -0.110 0.000 2.156 107 L HA 0.070 4.408 4.340 -0.004 0.000 0.208 107 L C 3.038 179.850 176.870 -0.097 0.000 1.095 107 L CA 1.068 55.853 54.840 -0.092 0.000 0.770 107 L CB -1.044 40.983 42.059 -0.054 0.000 0.914 107 L HN 0.366 nan 8.230 nan 0.000 0.439 108 G N 0.585 109.323 108.800 -0.105 0.000 2.446 108 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.217 108 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.217 108 G C 1.618 176.444 174.900 -0.123 0.000 1.168 108 G CA 0.570 45.616 45.100 -0.090 0.000 0.771 108 G HN 0.217 nan 8.290 nan 0.000 0.551 109 L N -0.348 120.741 121.223 -0.225 0.000 2.056 109 L HA 0.003 4.340 4.340 -0.004 0.000 0.207 109 L C 2.699 179.458 176.870 -0.184 0.000 1.078 109 L CA 0.476 55.117 54.840 -0.332 0.000 0.749 109 L CB -0.526 41.145 42.059 -0.646 0.000 0.901 109 L HN 0.232 nan 8.230 nan 0.000 0.433 110 L N 0.239 121.361 121.223 -0.167 0.000 1.989 110 L HA -0.211 4.126 4.340 -0.004 0.000 0.211 110 L C 2.733 179.541 176.870 -0.102 0.000 1.071 110 L CA 1.769 56.524 54.840 -0.142 0.000 0.749 110 L CB -0.576 41.386 42.059 -0.163 0.000 0.890 110 L HN 0.080 nan 8.230 nan 0.000 0.431 111 R N -0.555 119.901 120.500 -0.074 0.000 2.105 111 R HA -0.140 4.197 4.340 -0.004 0.000 0.239 111 R C 2.194 178.496 176.300 0.004 0.000 1.135 111 R CA 1.192 57.273 56.100 -0.033 0.000 0.967 111 R CB -0.964 29.325 30.300 -0.018 0.000 0.861 111 R HN 0.633 nan 8.270 nan 0.000 0.442 112 G N 1.212 110.026 108.800 0.023 0.000 2.418 112 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.217 112 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.217 112 G C 1.226 176.199 174.900 0.122 0.000 1.158 112 G CA 0.663 45.817 45.100 0.091 0.000 0.771 112 G HN 0.268 nan 8.290 nan 0.000 0.545 113 K N -0.118 120.341 120.400 0.099 0.000 2.025 113 K HA 0.111 4.428 4.320 -0.004 0.000 0.207 113 K C 2.535 179.134 176.600 -0.002 0.000 1.049 113 K CA 0.723 57.055 56.287 0.075 0.000 0.933 113 K CB -0.334 32.148 32.500 -0.031 0.000 0.714 113 K HN 0.240 nan 8.250 nan 0.000 0.438 114 L N 1.217 122.383 121.223 -0.095 0.000 2.042 114 L HA -0.245 4.092 4.340 -0.004 0.000 0.210 114 L C 2.333 179.254 176.870 0.084 0.000 1.076 114 L CA 1.435 56.223 54.840 -0.087 0.000 0.749 114 L CB -0.542 41.472 42.059 -0.075 0.000 0.893 114 L HN 0.274 nan 8.230 nan 0.000 0.432 115 E N 0.277 120.529 120.200 0.087 0.000 2.065 115 E HA -0.290 4.058 4.350 -0.004 0.000 0.201 115 E C 2.016 178.701 176.600 0.141 0.000 1.016 115 E CA 1.833 58.293 56.400 0.100 0.000 0.818 115 E CB -0.152 29.596 29.700 0.080 0.000 0.749 115 E HN 0.521 nan 8.360 nan 0.000 0.453 116 E N -0.549 119.768 120.200 0.195 0.000 2.333 116 E HA -0.184 4.164 4.350 -0.004 0.000 0.200 116 E C 0.968 177.647 176.600 0.132 0.000 1.010 116 E CA 0.637 57.143 56.400 0.177 0.000 0.841 116 E CB -0.065 29.767 29.700 0.219 0.000 0.757 116 E HN 0.259 nan 8.360 nan 0.000 0.508 117 F N -0.509 119.411 119.950 -0.050 0.000 2.639 117 F HA 0.302 4.826 4.527 -0.005 0.000 0.300 117 F C 1.529 177.316 175.800 -0.021 0.000 1.109 117 F CA 0.155 58.117 58.000 -0.063 0.000 1.335 117 F CB 0.648 39.563 39.000 -0.141 0.000 1.014 117 F HN -0.019 nan 8.300 nan 0.000 0.537 118 G N 0.448 109.332 108.800 0.141 0.000 2.175 118 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.265 118 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.265 118 G C 0.193 175.158 174.900 0.110 0.000 0.979 118 G CA -0.231 44.926 45.100 0.094 0.000 0.663 118 G HN 0.142 nan 8.290 nan 0.000 0.533 119 L N 1.262 122.573 121.223 0.146 0.000 2.385 119 L HA 0.512 4.849 4.340 -0.004 0.000 0.281 119 L C 1.682 178.625 176.870 0.120 0.000 1.106 119 L CA 0.716 55.652 54.840 0.160 0.000 0.856 119 L CB -0.902 41.273 42.059 0.193 0.000 1.186 119 L HN 0.630 nan 8.230 nan 0.000 0.453 120 R N 5.913 126.460 120.500 0.078 0.000 2.862 120 R HA 0.020 4.358 4.340 -0.004 0.000 0.267 120 R C -1.716 174.617 176.300 0.055 0.000 0.995 120 R CA -0.063 56.062 56.100 0.041 0.000 1.140 120 R CB -1.566 28.732 30.300 -0.004 0.000 1.031 120 R HN 0.528 nan 8.270 nan 0.000 0.459 121 P HA -0.069 nan 4.420 nan 0.000 0.205 121 P C 1.301 178.619 177.300 0.031 0.000 1.203 121 P CA 1.491 64.610 63.100 0.033 0.000 0.926 121 P CB -0.176 31.533 31.700 0.016 0.000 0.767 122 G N -0.863 107.935 108.800 -0.003 0.000 3.061 122 G HA2 0.050 4.008 3.960 -0.004 0.000 0.208 122 G HA3 0.050 4.008 3.960 -0.004 0.000 0.208 122 G C 1.358 176.210 174.900 -0.080 0.000 1.175 122 G CA 0.524 45.609 45.100 -0.026 0.000 0.812 122 G HN 0.314 nan 8.290 nan 0.000 0.523 123 A N -0.124 122.637 122.820 -0.098 0.000 2.024 123 A HA 0.289 4.606 4.320 -0.004 0.000 0.220 123 A C 0.517 177.725 177.584 -0.626 0.000 1.164 123 A CA 0.600 52.452 52.037 -0.308 0.000 0.643 123 A CB -0.166 18.682 19.000 -0.253 0.000 0.806 123 A HN 0.270 nan 8.150 nan 0.000 0.451 124 F N -2.330 117.583 119.950 -0.061 0.000 2.611 124 F HA 0.442 4.966 4.527 -0.005 0.000 0.324 124 F C 0.208 175.945 175.800 -0.104 0.000 1.061 124 F CA -1.337 56.608 58.000 -0.092 0.000 0.954 124 F CB 1.142 40.083 39.000 -0.098 0.000 1.301 124 F HN -0.064 nan 8.300 nan 0.000 0.482 125 N N 2.393 121.129 118.700 0.060 0.000 3.083 125 N HA 0.257 4.994 4.740 -0.004 0.000 0.260 125 N C -1.352 174.108 175.510 -0.082 0.000 1.163 125 N CA -0.071 52.955 53.050 -0.041 0.000 1.060 125 N CB -0.266 38.168 38.487 -0.088 0.000 1.345 125 N HN 0.458 nan 8.380 nan 0.000 0.515 126 L N 2.218 123.408 121.223 -0.055 0.000 2.361 126 L HA 0.267 4.604 4.340 -0.004 0.000 0.278 126 L C 0.503 177.306 176.870 -0.111 0.000 1.113 126 L CA -0.075 54.713 54.840 -0.088 0.000 0.849 126 L CB 0.466 42.494 42.059 -0.053 0.000 1.155 126 L HN 0.141 nan 8.230 nan 0.000 0.452 127 K N 3.888 124.181 120.400 -0.178 0.000 2.389 127 K HA 0.282 4.599 4.320 -0.004 0.000 0.261 127 K C -0.549 176.057 176.600 0.010 0.000 1.014 127 K CA -0.539 55.667 56.287 -0.135 0.000 0.920 127 K CB 1.954 34.237 32.500 -0.362 0.000 1.149 127 K HN 0.478 nan 8.250 nan 0.000 0.444 128 E N 4.365 124.582 120.200 0.029 0.000 2.324 128 E HA 0.153 4.500 4.350 -0.004 0.000 0.271 128 E C -0.330 176.322 176.600 0.088 0.000 1.028 128 E CA -0.238 56.193 56.400 0.053 0.000 0.890 128 E CB 0.444 30.164 29.700 0.034 0.000 1.004 128 E HN 0.507 nan 8.360 nan 0.000 0.431 129 I N 0.026 120.652 120.570 0.093 0.000 3.239 129 I HA 0.531 4.699 4.170 -0.004 0.000 0.314 129 I C -0.260 175.889 176.117 0.053 0.000 1.126 129 I CA -1.192 60.156 61.300 0.080 0.000 0.973 129 I CB 1.868 39.918 38.000 0.084 0.000 1.252 129 I HN 0.327 nan 8.210 nan 0.000 0.463 130 S N 1.125 116.849 115.700 0.039 0.000 2.586 130 S HA 0.467 4.935 4.470 -0.004 0.000 0.274 130 S C -1.849 172.771 174.600 0.033 0.000 1.281 130 S CA -1.169 57.057 58.200 0.043 0.000 1.035 130 S CB 0.984 64.208 63.200 0.041 0.000 0.962 130 S HN 0.557 nan 8.310 nan 0.000 0.512 131 P HA 0.033 nan 4.420 nan 0.000 0.228 131 P C -0.052 177.266 177.300 0.030 0.000 1.151 131 P CA 0.939 64.050 63.100 0.018 0.000 0.770 131 P CB 0.098 31.815 31.700 0.027 0.000 0.786 132 D N -1.707 118.734 120.400 0.070 0.000 2.501 132 D HA 0.070 4.708 4.640 -0.004 0.000 0.224 132 D C 0.214 176.540 176.300 0.043 0.000 1.202 132 D CA -0.007 54.052 54.000 0.097 0.000 0.829 132 D CB 0.250 41.139 40.800 0.149 0.000 1.023 132 D HN 0.135 nan 8.370 nan 0.000 0.499 133 D N 1.231 121.636 120.400 0.009 0.000 2.384 133 D HA 0.122 4.759 4.640 -0.004 0.000 0.244 133 D C 0.296 176.566 176.300 -0.050 0.000 1.251 133 D CA 0.081 54.068 54.000 -0.021 0.000 0.961 133 D CB 1.259 42.039 40.800 -0.033 0.000 1.116 133 D HN -0.047 nan 8.370 nan 0.000 0.484 134 R N 1.326 121.782 120.500 -0.072 0.000 2.513 134 R HA 0.503 4.840 4.340 -0.004 0.000 0.301 134 R C -0.870 175.340 176.300 -0.151 0.000 0.968 134 R CA -0.614 55.427 56.100 -0.098 0.000 0.872 134 R CB 0.541 30.800 30.300 -0.069 0.000 1.177 134 R HN 0.499 nan 8.270 nan 0.000 0.444 135 I N 0.363 120.797 120.570 -0.226 0.000 2.730 135 I HA 0.502 4.669 4.170 -0.004 0.000 0.298 135 I C -1.291 174.664 176.117 -0.269 0.000 1.089 135 I CA -1.213 59.899 61.300 -0.314 0.000 1.041 135 I CB 2.341 39.967 38.000 -0.624 0.000 1.235 135 I HN 0.519 nan 8.210 nan 0.000 0.423 136 Q N 3.974 123.650 119.800 -0.207 0.000 2.290 136 Q HA 0.538 4.875 4.340 -0.004 0.000 0.259 136 Q C -1.648 174.279 176.000 -0.121 0.000 0.941 136 Q CA -0.492 55.228 55.803 -0.137 0.000 0.912 136 Q CB 1.828 30.514 28.738 -0.087 0.000 1.244 136 Q HN 0.656 nan 8.270 nan 0.000 0.441 137 V N 5.428 125.290 119.914 -0.085 0.000 2.293 137 V HA 0.723 4.841 4.120 -0.004 0.000 0.275 137 V C 0.773 176.919 176.094 0.087 0.000 1.021 137 V CA 0.309 62.605 62.300 -0.008 0.000 0.815 137 V CB 0.215 31.974 31.823 -0.108 0.000 1.025 137 V HN 1.036 nan 8.190 nan 0.000 0.448 138 G N 5.976 114.803 108.800 0.045 0.000 2.552 138 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.265 138 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.265 138 G C 0.631 175.447 174.900 -0.140 0.000 1.234 138 G CA 0.716 45.808 45.100 -0.014 0.000 0.944 138 G HN 0.628 nan 8.290 nan 0.000 0.568 139 R N -1.104 119.178 120.500 -0.363 0.000 2.189 139 R HA 0.226 4.564 4.340 -0.004 0.000 0.203 139 R C 2.102 178.082 176.300 -0.534 0.000 1.012 139 R CA 1.449 57.225 56.100 -0.541 0.000 1.015 139 R CB 0.011 29.787 30.300 -0.874 0.000 0.938 139 R HN 0.562 nan 8.270 nan 0.000 0.472 140 Y N -1.384 118.812 120.300 -0.174 0.000 2.458 140 Y HA 0.281 4.829 4.550 -0.004 0.000 0.254 140 Y C -0.020 175.484 175.900 -0.660 0.000 1.120 140 Y CA -0.617 57.182 58.100 -0.502 0.000 1.282 140 Y CB 0.419 38.459 38.460 -0.699 0.000 1.109 140 Y HN -0.201 nan 8.280 nan 0.000 0.526 141 F N -0.185 119.771 119.950 0.010 0.000 2.507 141 F HA 0.553 5.077 4.527 -0.005 0.000 0.325 141 F C -0.019 175.687 175.800 -0.157 0.000 1.116 141 F CA -1.242 56.719 58.000 -0.064 0.000 0.930 141 F CB 1.835 40.807 39.000 -0.045 0.000 1.146 141 F HN -0.406 nan 8.300 nan 0.000 0.447 142 T N 5.130 119.705 114.554 0.035 0.000 2.833 142 T HA 0.537 4.884 4.350 -0.004 0.000 0.297 142 T C -0.475 174.166 174.700 -0.099 0.000 1.015 142 T CA -0.517 61.544 62.100 -0.064 0.000 0.963 142 T CB 0.419 69.251 68.868 -0.061 0.000 0.955 142 T HN 0.296 nan 8.240 nan 0.000 0.449 143 L N 3.170 124.277 121.223 -0.194 0.000 2.282 143 L HA 0.512 4.849 4.340 -0.004 0.000 0.288 143 L C -0.055 176.726 176.870 -0.148 0.000 1.033 143 L CA -0.797 53.910 54.840 -0.221 0.000 0.807 143 L CB 1.029 42.852 42.059 -0.393 0.000 1.209 143 L HN 0.477 nan 8.230 nan 0.000 0.423 144 D N 4.087 124.447 120.400 -0.068 0.000 2.460 144 D HA 0.390 5.028 4.640 -0.004 0.000 0.232 144 D C -0.431 175.915 176.300 0.077 0.000 1.079 144 D CA -0.379 53.618 54.000 -0.005 0.000 0.864 144 D CB 1.575 42.386 40.800 0.018 0.000 1.048 144 D HN 0.178 nan 8.370 nan 0.000 0.523 145 L N 3.202 124.431 121.223 0.010 0.000 2.436 145 L HA 0.399 4.736 4.340 -0.004 0.000 0.265 145 L C -0.021 176.920 176.870 0.118 0.000 1.168 145 L CA -0.269 54.556 54.840 -0.026 0.000 0.815 145 L CB 0.236 42.234 42.059 -0.101 0.000 1.109 145 L HN 0.204 nan 8.230 nan 0.000 0.462 146 F N -0.584 119.358 119.950 -0.014 0.000 2.574 146 F HA 0.676 5.200 4.527 -0.004 0.000 0.313 146 F C -0.097 175.714 175.800 0.018 0.000 1.130 146 F CA -1.274 56.741 58.000 0.024 0.000 0.936 146 F CB 1.006 40.013 39.000 0.012 0.000 1.219 146 F HN 0.345 nan 8.300 nan 0.000 0.445 150 H N 0.689 119.729 119.070 -0.050 0.000 3.054 150 H HA 0.674 5.227 4.556 -0.004 0.000 0.271 150 H C 0.680 175.990 175.328 -0.031 0.000 1.551 150 H CA 0.011 55.986 56.048 -0.120 0.000 1.196 150 H CB 1.140 30.754 29.762 -0.247 0.000 1.867 150 H HN 0.650 nan 8.280 nan 0.000 0.637 151 S N 0.563 115.813 115.700 -0.751 0.000 2.710 151 S HA 0.282 4.749 4.470 -0.004 0.000 0.224 151 S C 0.513 174.937 174.600 -0.293 0.000 0.948 151 S CA -0.039 57.898 58.200 -0.439 0.000 0.949 151 S CB -0.514 62.279 63.200 -0.678 0.000 0.778 151 S HN 0.418 nan 8.310 nan 0.000 0.498 152 I N 0.412 120.802 120.570 -0.300 0.000 2.787 152 I HA 0.437 4.605 4.170 -0.004 0.000 0.294 152 I C -3.095 172.823 176.117 -0.330 0.000 1.365 152 I CA -2.583 58.458 61.300 -0.431 0.000 1.029 152 I CB 2.334 40.059 38.000 -0.460 0.000 1.313 152 I HN -0.110 nan 8.210 nan 0.000 0.431 153 P HA 0.245 nan 4.420 nan 0.000 0.273 153 P C -1.050 176.190 177.300 -0.099 0.000 1.250 153 P CA 0.453 63.480 63.100 -0.121 0.000 0.793 153 P CB 0.314 31.999 31.700 -0.026 0.000 1.011 154 D N -1.452 118.956 120.400 0.014 0.000 2.723 154 D HA -0.172 4.466 4.640 -0.004 0.000 0.236 154 D C -0.251 176.024 176.300 -0.040 0.000 1.138 154 D CA 0.905 54.901 54.000 -0.007 0.000 0.676 154 D CB -1.696 39.067 40.800 -0.062 0.000 1.069 154 D HN 0.423 nan 8.370 nan 0.000 0.430 155 N N 0.202 118.871 118.700 -0.051 0.000 2.399 155 N HA 0.408 5.146 4.740 -0.004 0.000 0.295 155 N C -0.947 174.473 175.510 -0.151 0.000 1.048 155 N CA -0.133 52.847 53.050 -0.115 0.000 0.886 155 N CB 1.166 39.547 38.487 -0.177 0.000 1.185 155 N HN -0.065 nan 8.380 nan 0.000 0.487 156 S N 0.576 116.156 115.700 -0.200 0.000 2.599 156 S HA 0.745 5.213 4.470 -0.004 0.000 0.287 156 S C 0.044 174.373 174.600 -0.451 0.000 1.105 156 S CA -0.791 57.221 58.200 -0.314 0.000 0.899 156 S CB 1.781 64.826 63.200 -0.258 0.000 1.100 156 S HN 0.703 nan 8.310 nan 0.000 0.482 157 G N -0.333 107.910 108.800 -0.928 0.000 2.820 157 G HA2 0.769 4.727 3.960 -0.004 0.000 0.291 157 G HA3 0.769 4.727 3.960 -0.004 0.000 0.291 157 G C -1.437 172.820 174.900 -1.071 0.000 1.323 157 G CA -0.867 43.623 45.100 -1.016 0.000 1.055 157 G HN 0.810 nan 8.290 nan 0.000 0.520 158 V N -0.751 118.928 119.914 -0.392 0.000 2.924 158 V HA 0.496 4.614 4.120 -0.004 0.000 0.300 158 V C -1.149 175.101 176.094 0.260 0.000 1.227 158 V CA -0.664 61.618 62.300 -0.031 0.000 0.954 158 V CB 2.004 33.735 31.823 -0.153 0.000 1.055 158 V HN 0.607 nan 8.190 nan 0.000 0.429 159 V N 7.957 128.030 119.914 0.264 0.000 2.368 159 V HA 0.442 4.559 4.120 -0.004 0.000 0.266 159 V C 0.237 176.344 176.094 0.023 0.000 1.045 159 V CA -0.105 62.272 62.300 0.128 0.000 0.899 159 V CB 1.095 32.955 31.823 0.061 0.000 1.006 159 V HN 0.660 nan 8.190 nan 0.000 0.470 160 I N 6.588 127.159 120.570 0.001 0.000 2.287 160 I HA 0.371 4.538 4.170 -0.004 0.000 0.290 160 I C 0.581 176.725 176.117 0.045 0.000 1.069 160 I CA -0.245 61.038 61.300 -0.029 0.000 1.237 160 I CB 0.357 38.285 38.000 -0.120 0.000 1.418 160 I HN 0.473 nan 8.210 nan 0.000 0.481 161 R N 4.721 125.244 120.500 0.039 0.000 2.234 161 R HA 0.392 4.729 4.340 -0.004 0.000 0.324 161 R C 0.236 176.565 176.300 0.049 0.000 1.054 161 R CA -0.303 55.813 56.100 0.026 0.000 0.912 161 R CB 1.152 31.442 30.300 -0.016 0.000 1.030 161 R HN 0.630 nan 8.270 nan 0.000 0.455 162 T N -0.813 113.741 114.554 -0.000 0.000 2.883 162 T HA 0.383 4.730 4.350 -0.004 0.000 0.284 162 T C -2.025 172.511 174.700 -0.274 0.000 1.041 162 T CA -1.998 60.004 62.100 -0.163 0.000 1.007 162 T CB 2.016 70.854 68.868 -0.050 0.000 1.220 162 T HN 0.148 nan 8.240 nan 0.000 0.552 163 P HA 0.180 nan 4.420 nan 0.000 0.226 163 P C 1.118 178.314 177.300 -0.173 0.000 1.153 163 P CA 0.516 63.367 63.100 -0.414 0.000 0.777 163 P CB -0.214 31.029 31.700 -0.762 0.000 0.794 164 I N -6.241 114.266 120.570 -0.104 0.000 4.025 164 I HA 0.577 4.744 4.170 -0.004 0.000 0.336 164 I C 0.553 176.694 176.117 0.040 0.000 1.390 164 I CA -0.325 60.992 61.300 0.029 0.000 1.099 164 I CB 0.325 38.403 38.000 0.131 0.000 1.049 164 I HN -0.115 nan 8.210 nan 0.000 0.394 165 G N 0.639 109.443 108.800 0.007 0.000 2.361 165 G HA2 0.054 4.011 3.960 -0.004 0.000 0.331 165 G HA3 0.054 4.011 3.960 -0.004 0.000 0.331 165 G C -0.958 173.958 174.900 0.028 0.000 1.324 165 G CA -0.658 44.455 45.100 0.023 0.000 0.984 165 G HN 0.026 nan 8.290 nan 0.000 0.586 166 T N 0.652 115.219 114.554 0.022 0.000 2.837 166 T HA 0.629 4.976 4.350 -0.004 0.000 0.285 166 T C 0.326 175.047 174.700 0.036 0.000 0.984 166 T CA -0.012 62.102 62.100 0.023 0.000 1.049 166 T CB 0.867 69.733 68.868 -0.004 0.000 0.947 166 T HN 0.501 nan 8.240 nan 0.000 0.472 167 I N 3.272 123.873 120.570 0.051 0.000 2.355 167 I HA 0.327 4.494 4.170 -0.004 0.000 0.288 167 I C -0.406 175.745 176.117 0.056 0.000 0.999 167 I CA -0.926 60.410 61.300 0.060 0.000 1.163 167 I CB 1.620 39.681 38.000 0.102 0.000 1.316 167 I HN 0.249 nan 8.210 nan 0.000 0.454 168 V N 6.067 126.011 119.914 0.050 0.000 2.406 168 V HA 0.203 4.320 4.120 -0.004 0.000 0.272 168 V C -0.003 176.164 176.094 0.120 0.000 1.043 168 V CA -0.398 61.950 62.300 0.080 0.000 0.915 168 V CB 0.922 32.756 31.823 0.019 0.000 0.988 168 V HN 0.556 nan 8.190 nan 0.000 0.466 169 H N 4.090 123.212 119.070 0.087 0.000 2.595 169 H HA 0.212 4.765 4.556 -0.005 0.000 0.313 169 H C 1.233 176.614 175.328 0.090 0.000 1.023 169 H CA 0.253 56.323 56.048 0.036 0.000 1.218 169 H CB 1.923 31.646 29.762 -0.065 0.000 1.403 169 H HN 0.820 nan 8.280 nan 0.000 0.477 170 T N 1.453 116.133 114.554 0.210 0.000 2.929 170 T HA 0.080 4.428 4.350 -0.004 0.000 0.271 170 T C 1.175 176.004 174.700 0.216 0.000 1.085 170 T CA 0.745 62.961 62.100 0.194 0.000 1.125 170 T CB -0.135 68.797 68.868 0.106 0.000 0.874 170 T HN 0.870 nan 8.240 nan 0.000 0.494 171 G N 1.215 110.289 108.800 0.457 0.000 2.697 171 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.240 171 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.240 171 G C -1.091 174.120 174.900 0.519 0.000 1.346 171 G CA -0.264 45.048 45.100 0.352 0.000 0.887 171 G HN 0.569 nan 8.290 nan 0.000 0.569 172 D N 0.443 120.933 120.400 0.149 0.000 2.308 172 D HA 0.647 5.285 4.640 -0.004 0.000 0.251 172 D C 0.308 176.426 176.300 -0.303 0.000 1.127 172 D CA 1.137 55.000 54.000 -0.229 0.000 0.876 172 D CB 0.683 40.935 40.800 -0.914 0.000 1.176 172 D HN 0.878 nan 8.370 nan 0.000 0.446 173 F N -0.495 119.272 119.950 -0.306 0.000 2.770 173 F HA 0.551 5.075 4.527 -0.005 0.000 0.313 173 F C -1.794 174.001 175.800 -0.007 0.000 1.154 173 F CA -1.296 56.613 58.000 -0.152 0.000 0.923 173 F CB 0.999 39.986 39.000 -0.022 0.000 1.301 173 F HN 0.272 nan 8.300 nan 0.000 0.449 174 K N 1.458 121.781 120.400 -0.129 0.000 2.522 174 K HA 0.740 5.058 4.320 -0.004 0.000 0.275 174 K C -2.063 174.636 176.600 0.165 0.000 1.006 174 K CA -1.087 55.097 56.287 -0.171 0.000 0.890 174 K CB 2.449 34.885 32.500 -0.107 0.000 1.475 174 K HN 0.840 nan 8.250 nan 0.000 0.441 175 L N 2.070 123.388 121.223 0.158 0.000 2.589 175 L HA 0.236 4.574 4.340 -0.004 0.000 0.244 175 L C -0.513 176.414 176.870 0.095 0.000 1.159 175 L CA -0.745 54.200 54.840 0.176 0.000 1.074 175 L CB 0.614 42.788 42.059 0.192 0.000 1.391 175 L HN 0.683 nan 8.230 nan 0.000 0.423 176 D N 4.383 124.822 120.400 0.065 0.000 2.346 176 D HA 0.068 4.706 4.640 -0.004 0.000 0.260 176 D C -1.184 175.130 176.300 0.025 0.000 1.252 176 D CA -1.460 52.559 54.000 0.032 0.000 0.895 176 D CB 1.611 42.404 40.800 -0.011 0.000 1.097 176 D HN 0.226 nan 8.370 nan 0.000 0.489 177 P HA -0.046 nan 4.420 nan 0.000 0.225 177 P C 0.181 177.487 177.300 0.011 0.000 1.156 177 P CA 0.643 63.752 63.100 0.014 0.000 0.787 177 P CB 0.242 31.944 31.700 0.003 0.000 0.802 178 T N -2.760 111.801 114.554 0.011 0.000 3.542 178 T HA 0.338 4.686 4.350 -0.004 0.000 0.276 178 T C -2.801 171.898 174.700 -0.002 0.000 1.412 178 T CA -2.039 60.068 62.100 0.011 0.000 1.664 178 T CB 0.638 69.519 68.868 0.022 0.000 0.863 178 T HN -0.001 nan 8.240 nan 0.000 0.661 179 P HA 0.222 nan 4.420 nan 0.000 0.269 179 P C 1.029 178.301 177.300 -0.047 0.000 1.209 179 P CA -0.607 62.433 63.100 -0.100 0.000 0.776 179 P CB 0.990 32.611 31.700 -0.132 0.000 0.876 180 I N 2.194 122.711 120.570 -0.089 0.000 2.264 180 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 180 I C 1.568 177.796 176.117 0.184 0.000 1.111 180 I CA 1.873 63.231 61.300 0.097 0.000 1.382 180 I CB -1.424 36.601 38.000 0.041 0.000 1.060 180 I HN 0.459 nan 8.210 nan 0.000 0.418 181 D N -0.302 120.160 120.400 0.104 0.000 2.339 181 D HA 0.109 4.746 4.640 -0.004 0.000 0.217 181 D C 1.583 177.948 176.300 0.107 0.000 1.050 181 D CA 0.720 54.818 54.000 0.163 0.000 0.856 181 D CB -0.296 40.641 40.800 0.229 0.000 0.922 181 D HN 0.353 nan 8.370 nan 0.000 0.518 182 G N 0.682 109.525 108.800 0.072 0.000 2.155 182 G HA2 -0.338 3.620 3.960 -0.004 0.000 0.257 182 G HA3 -0.338 3.620 3.960 -0.004 0.000 0.257 182 G C 0.038 174.956 174.900 0.031 0.000 0.983 182 G CA 0.233 45.362 45.100 0.049 0.000 0.676 182 G HN 0.454 nan 8.290 nan 0.000 0.528 183 K N 0.979 121.392 120.400 0.022 0.000 2.354 183 K HA 0.503 4.821 4.320 -0.004 0.000 0.257 183 K C 0.883 177.450 176.600 -0.055 0.000 1.062 183 K CA -0.336 55.946 56.287 -0.008 0.000 0.971 183 K CB 1.803 34.312 32.500 0.016 0.000 1.305 183 K HN 0.457 nan 8.250 nan 0.000 0.449 184 V N -0.191 119.686 119.914 -0.063 0.000 3.185 184 V HA 0.220 4.337 4.120 -0.004 0.000 0.305 184 V C 0.476 176.483 176.094 -0.145 0.000 1.090 184 V CA -0.700 61.564 62.300 -0.060 0.000 1.107 184 V CB 1.301 33.122 31.823 -0.002 0.000 1.061 184 V HN 0.505 nan 8.190 nan 0.000 0.480 185 S N 0.892 116.562 115.700 -0.050 0.000 2.562 185 S HA 0.246 4.713 4.470 -0.004 0.000 0.281 185 S C -0.179 174.438 174.600 0.028 0.000 1.333 185 S CA -0.094 58.093 58.200 -0.022 0.000 1.052 185 S CB -0.282 62.967 63.200 0.080 0.000 0.884 185 S HN 0.892 nan 8.310 nan 0.000 0.506 186 H N 1.942 121.076 119.070 0.107 0.000 2.623 186 H HA 0.283 4.836 4.556 -0.004 0.000 0.299 186 H C 0.271 175.626 175.328 0.045 0.000 1.052 186 H CA -0.474 55.620 56.048 0.077 0.000 1.231 186 H CB 0.436 30.255 29.762 0.094 0.000 1.389 186 H HN 0.438 nan 8.280 nan 0.000 0.469 187 L N 2.155 123.431 121.223 0.090 0.000 2.640 187 L HA 0.203 4.541 4.340 -0.004 0.000 0.230 187 L C 2.200 178.990 176.870 -0.132 0.000 1.123 187 L CA 0.070 54.867 54.840 -0.071 0.000 0.900 187 L CB 0.135 42.164 42.059 -0.049 0.000 1.146 187 L HN 0.655 nan 8.230 nan 0.000 0.484 188 A N 0.987 123.757 122.820 -0.084 0.000 1.883 188 A HA -0.220 4.097 4.320 -0.004 0.000 0.217 188 A C 2.323 179.819 177.584 -0.148 0.000 1.186 188 A CA 1.671 53.646 52.037 -0.102 0.000 0.624 188 A CB -0.220 18.727 19.000 -0.087 0.000 0.822 188 A HN 0.312 nan 8.150 nan 0.000 0.444 189 K N -0.556 119.733 120.400 -0.184 0.000 2.097 189 K HA -0.048 4.269 4.320 -0.004 0.000 0.206 189 K C 1.879 178.281 176.600 -0.330 0.000 1.049 189 K CA 1.322 57.477 56.287 -0.220 0.000 0.933 189 K CB -0.297 32.097 32.500 -0.177 0.000 0.717 189 K HN 0.336 nan 8.250 nan 0.000 0.442 190 V N 1.243 120.855 119.914 -0.504 0.000 2.307 190 V HA -0.223 3.894 4.120 -0.004 0.000 0.245 190 V C 2.347 178.286 176.094 -0.259 0.000 1.045 190 V CA 2.022 64.034 62.300 -0.480 0.000 1.024 190 V CB -0.632 30.838 31.823 -0.589 0.000 0.651 190 V HN 0.335 nan 8.190 nan 0.000 0.449 191 A N -0.689 122.009 122.820 -0.202 0.000 1.902 191 A HA -0.307 4.010 4.320 -0.004 0.000 0.217 191 A C 2.273 179.788 177.584 -0.115 0.000 1.181 191 A CA 2.139 54.096 52.037 -0.132 0.000 0.623 191 A CB -0.612 18.327 19.000 -0.101 0.000 0.818 191 A HN 0.595 nan 8.150 nan 0.000 0.443 192 Q N -0.387 119.341 119.800 -0.121 0.000 2.061 192 Q HA -0.203 4.134 4.340 -0.004 0.000 0.204 192 Q C 2.218 178.162 176.000 -0.094 0.000 0.984 192 Q CA 1.955 57.700 55.803 -0.097 0.000 0.846 192 Q CB -0.364 28.317 28.738 -0.096 0.000 0.902 192 Q HN 0.590 nan 8.270 nan 0.000 0.421 193 A N 0.433 123.184 122.820 -0.115 0.000 1.933 193 A HA -0.104 4.213 4.320 -0.004 0.000 0.218 193 A C 2.275 179.807 177.584 -0.087 0.000 1.175 193 A CA 1.623 53.601 52.037 -0.097 0.000 0.628 193 A CB -1.230 17.703 19.000 -0.111 0.000 0.814 193 A HN 0.620 nan 8.150 nan 0.000 0.444 194 G N -0.410 108.331 108.800 -0.099 0.000 2.446 194 G HA2 -0.032 3.926 3.960 -0.004 0.000 0.217 194 G HA3 -0.032 3.926 3.960 -0.004 0.000 0.217 194 G C 1.739 176.597 174.900 -0.071 0.000 1.168 194 G CA 1.484 46.533 45.100 -0.086 0.000 0.771 194 G HN 0.816 nan 8.290 nan 0.000 0.551 195 A N 0.617 123.396 122.820 -0.067 0.000 1.930 195 A HA 0.038 4.356 4.320 -0.004 0.000 0.217 195 A C 2.153 179.707 177.584 -0.050 0.000 1.175 195 A CA 1.839 53.843 52.037 -0.056 0.000 0.627 195 A CB -0.298 18.670 19.000 -0.053 0.000 0.815 195 A HN 0.460 nan 8.150 nan 0.000 0.443 196 E N -1.399 118.769 120.200 -0.053 0.000 2.208 196 E HA 0.271 4.619 4.350 -0.004 0.000 0.193 196 E C 0.639 177.213 176.600 -0.043 0.000 0.988 196 E CA 0.417 56.790 56.400 -0.045 0.000 0.828 196 E CB -0.032 29.640 29.700 -0.046 0.000 0.763 196 E HN 0.703 nan 8.360 nan 0.000 0.478 197 G N 0.432 109.202 108.800 -0.050 0.000 3.400 197 G HA2 -0.102 3.855 3.960 -0.004 0.000 0.679 197 G HA3 -0.102 3.855 3.960 -0.004 0.000 0.679 197 G C -0.836 174.036 174.900 -0.048 0.000 1.239 197 G CA -0.804 44.266 45.100 -0.050 0.000 1.049 197 G HN 0.049 nan 8.290 nan 0.000 0.539 198 V N 4.319 124.198 119.914 -0.057 0.000 2.370 198 V HA 0.403 4.521 4.120 -0.004 0.000 0.279 198 V C 1.543 177.609 176.094 -0.046 0.000 1.029 198 V CA -0.174 62.097 62.300 -0.048 0.000 0.870 198 V CB 1.387 33.176 31.823 -0.058 0.000 0.984 198 V HN 0.889 nan 8.190 nan 0.000 0.451 199 L N 5.564 126.781 121.223 -0.010 0.000 2.049 199 L HA 0.267 4.605 4.340 -0.004 0.000 0.203 199 L C 0.397 177.294 176.870 0.043 0.000 1.074 199 L CA 1.912 56.768 54.840 0.026 0.000 0.749 199 L CB 0.099 42.209 42.059 0.084 0.000 0.907 199 L HN 0.557 nan 8.230 nan 0.000 0.439 200 L N -0.296 120.936 121.223 0.015 0.000 2.431 200 L HA 0.555 4.892 4.340 -0.004 0.000 0.266 200 L C -1.550 175.317 176.870 -0.005 0.000 0.978 200 L CA -0.627 54.194 54.840 -0.032 0.000 0.822 200 L CB 1.766 43.727 42.059 -0.163 0.000 1.310 200 L HN 0.010 nan 8.230 nan 0.000 0.409 201 L N 5.770 127.016 121.223 0.038 0.000 2.333 201 L HA 0.682 5.019 4.340 -0.004 0.000 0.280 201 L C -1.307 175.648 176.870 0.142 0.000 1.004 201 L CA -0.056 54.835 54.840 0.085 0.000 0.820 201 L CB 1.391 43.485 42.059 0.058 0.000 1.247 201 L HN 0.577 nan 8.230 nan 0.000 0.416 202 I N 5.375 125.950 120.570 0.008 0.000 2.389 202 I HA 0.759 4.926 4.170 -0.004 0.000 0.288 202 I C -0.264 175.818 176.117 -0.058 0.000 0.999 202 I CA -0.438 60.785 61.300 -0.130 0.000 1.129 202 I CB 1.633 39.373 38.000 -0.433 0.000 1.288 202 I HN 0.802 nan 8.210 nan 0.000 0.444 203 A N 4.194 127.164 122.820 0.250 0.000 2.498 203 A HA 0.469 4.787 4.320 -0.004 0.000 0.298 203 A C -1.051 177.040 177.584 0.845 0.000 1.075 203 A CA -0.642 51.733 52.037 0.563 0.000 0.714 203 A CB 1.550 20.946 19.000 0.660 0.000 1.299 203 A HN 0.633 nan 8.150 nan 0.000 0.407 204 D N 1.749 122.685 120.400 0.893 0.000 2.389 204 D HA 0.321 4.959 4.640 -0.004 0.000 0.263 204 D C 0.937 177.460 176.300 0.370 0.000 1.255 204 D CA 0.959 55.261 54.000 0.503 0.000 0.914 204 D CB 0.895 41.916 40.800 0.368 0.000 1.116 204 D HN 0.566 nan 8.370 nan 0.000 0.502 205 A N 3.248 126.221 122.820 0.253 0.000 2.345 205 A HA 0.058 4.375 4.320 -0.004 0.000 0.225 205 A C 1.980 179.493 177.584 -0.118 0.000 1.243 205 A CA 0.037 52.191 52.037 0.194 0.000 0.875 205 A CB -0.051 19.191 19.000 0.404 0.000 0.929 205 A HN 0.583 nan 8.150 nan 0.000 0.502 206 T N 1.130 115.510 114.554 -0.289 0.000 2.620 206 T HA -0.228 4.120 4.350 -0.004 0.000 0.267 206 T C 1.155 175.595 174.700 -0.434 0.000 1.044 206 T CA 2.197 64.001 62.100 -0.495 0.000 1.161 206 T CB -0.402 68.016 68.868 -0.749 0.000 0.862 206 T HN 0.725 nan 8.240 nan 0.000 0.438 207 N N 0.349 118.886 118.700 -0.271 0.000 2.389 207 N HA 0.478 5.215 4.740 -0.004 0.000 0.260 207 N C 1.241 176.656 175.510 -0.158 0.000 1.191 207 N CA -0.070 52.875 53.050 -0.174 0.000 0.885 207 N CB 0.388 38.803 38.487 -0.121 0.000 1.162 207 N HN 0.283 nan 8.380 nan 0.000 0.512 208 A N 1.234 123.945 122.820 -0.180 0.000 2.125 208 A HA -0.184 4.133 4.320 -0.004 0.000 0.219 208 A C 1.958 179.510 177.584 -0.054 0.000 1.156 208 A CA 1.060 52.974 52.037 -0.205 0.000 0.671 208 A CB -0.228 18.657 19.000 -0.191 0.000 0.794 208 A HN 0.567 nan 8.150 nan 0.000 0.459 209 E N -0.663 119.541 120.200 0.007 0.000 2.474 209 E HA 0.054 4.401 4.350 -0.004 0.000 0.195 209 E C 0.331 176.947 176.600 0.027 0.000 1.039 209 E CA -0.394 56.032 56.400 0.043 0.000 0.881 209 E CB 0.013 29.758 29.700 0.075 0.000 0.970 209 E HN 0.425 nan 8.360 nan 0.000 0.486 210 R N 2.359 122.856 120.500 -0.006 0.000 2.221 210 R HA 0.305 4.642 4.340 -0.004 0.000 0.327 210 R C -2.436 173.855 176.300 -0.015 0.000 1.033 210 R CA -1.946 54.146 56.100 -0.013 0.000 0.887 210 R CB 1.052 31.331 30.300 -0.035 0.000 1.057 210 R HN 0.091 nan 8.270 nan 0.000 0.455 211 P HA 0.141 nan 4.420 nan 0.000 0.274 211 P C 0.367 177.664 177.300 -0.005 0.000 1.246 211 P CA 0.164 63.271 63.100 0.010 0.000 0.795 211 P CB 0.845 32.557 31.700 0.019 0.000 1.006 212 G N 0.118 108.942 108.800 0.039 0.000 2.553 212 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.242 212 G HA3 -0.121 3.836 3.960 -0.004 0.000 0.242 212 G C -1.299 173.677 174.900 0.128 0.000 1.277 212 G CA 0.038 45.187 45.100 0.081 0.000 0.910 212 G HN 0.640 nan 8.290 nan 0.000 0.576 213 Y N -1.462 118.833 120.300 -0.008 0.000 2.485 213 Y HA 0.784 5.331 4.550 -0.004 0.000 0.345 213 Y C 0.473 176.360 175.900 -0.022 0.000 0.998 213 Y CA -0.883 57.209 58.100 -0.014 0.000 1.059 213 Y CB 0.860 39.319 38.460 -0.002 0.000 1.234 213 Y HN 0.619 nan 8.280 nan 0.000 0.461 214 T N 5.160 119.716 114.554 0.003 0.000 2.916 214 T HA 0.229 4.576 4.350 -0.004 0.000 0.303 214 T C -2.409 172.274 174.700 -0.028 0.000 1.025 214 T CA -0.684 61.378 62.100 -0.064 0.000 1.142 214 T CB 0.269 69.107 68.868 -0.050 0.000 0.947 214 T HN 0.452 nan 8.240 nan 0.000 0.544 215 P HA 0.128 nan 4.420 nan 0.000 0.268 215 P C -0.190 177.113 177.300 0.005 0.000 1.205 215 P CA -0.266 62.815 63.100 -0.031 0.000 0.771 215 P CB 0.460 32.121 31.700 -0.066 0.000 0.858 216 S N 1.595 117.322 115.700 0.046 0.000 2.572 216 S HA 0.076 4.543 4.470 -0.004 0.000 0.279 216 S C 0.476 175.079 174.600 0.004 0.000 1.341 216 S CA -0.400 57.816 58.200 0.027 0.000 1.043 216 S CB 0.112 63.339 63.200 0.045 0.000 0.887 216 S HN 0.409 nan 8.310 nan 0.000 0.516 220 I N 2.172 122.780 120.570 0.063 0.000 2.226 220 I HA -0.162 4.005 4.170 -0.004 0.000 0.245 220 I C 2.668 178.851 176.117 0.110 0.000 1.100 220 I CA 1.863 63.210 61.300 0.079 0.000 1.374 220 I CB -1.399 36.644 38.000 0.071 0.000 1.057 220 I HN 0.156 nan 8.210 nan 0.000 0.413 221 A N 1.044 123.940 122.820 0.127 0.000 1.908 221 A HA -0.245 4.073 4.320 -0.004 0.000 0.218 221 A C 2.387 180.070 177.584 0.165 0.000 1.181 221 A CA 1.839 53.981 52.037 0.175 0.000 0.627 221 A CB -0.552 18.591 19.000 0.239 0.000 0.818 221 A HN 0.390 nan 8.150 nan 0.000 0.445 222 K N -0.986 119.492 120.400 0.129 0.000 2.057 222 K HA -0.154 4.163 4.320 -0.004 0.000 0.206 222 K C 2.152 178.818 176.600 0.111 0.000 1.050 222 K CA 1.444 57.798 56.287 0.112 0.000 0.935 222 K CB -0.097 32.453 32.500 0.083 0.000 0.715 222 K HN 0.465 nan 8.250 nan 0.000 0.439 223 E N 1.426 121.686 120.200 0.100 0.000 2.072 223 E HA -0.109 4.238 4.350 -0.004 0.000 0.191 223 E C 1.789 178.452 176.600 0.104 0.000 0.985 223 E CA 1.070 57.527 56.400 0.094 0.000 0.801 223 E CB -0.182 29.570 29.700 0.087 0.000 0.750 223 E HN 0.181 nan 8.360 nan 0.000 0.452 224 L N 0.856 122.150 121.223 0.119 0.000 2.083 224 L HA -0.177 4.160 4.340 -0.004 0.000 0.209 224 L C 2.406 179.364 176.870 0.146 0.000 1.083 224 L CA 1.615 56.528 54.840 0.122 0.000 0.752 224 L CB -0.574 41.566 42.059 0.135 0.000 0.899 224 L HN 0.293 nan 8.230 nan 0.000 0.433 225 D N 0.509 121.019 120.400 0.183 0.000 2.097 225 D HA -0.204 4.433 4.640 -0.004 0.000 0.195 225 D C 2.221 178.667 176.300 0.243 0.000 0.989 225 D CA 1.450 55.610 54.000 0.267 0.000 0.827 225 D CB 0.171 41.108 40.800 0.228 0.000 0.966 225 D HN 0.266 nan 8.370 nan 0.000 0.456 226 R N 0.197 120.785 120.500 0.146 0.000 2.070 226 R HA -0.120 4.217 4.340 -0.004 0.000 0.232 226 R C 2.637 178.941 176.300 0.007 0.000 1.138 226 R CA 1.774 57.923 56.100 0.081 0.000 0.936 226 R CB -0.651 29.693 30.300 0.073 0.000 0.839 226 R HN 0.251 nan 8.270 nan 0.000 0.429 227 V N -0.894 119.033 119.914 0.022 0.000 2.490 227 V HA -0.135 3.982 4.120 -0.004 0.000 0.250 227 V C 1.944 178.008 176.094 -0.050 0.000 1.061 227 V CA 1.590 63.883 62.300 -0.011 0.000 1.064 227 V CB -0.567 31.259 31.823 0.005 0.000 0.670 227 V HN 0.247 nan 8.190 nan 0.000 0.461 228 I N 1.639 122.184 120.570 -0.041 0.000 2.353 228 I HA 0.011 4.178 4.170 -0.004 0.000 0.248 228 I C 2.667 178.592 176.117 -0.320 0.000 1.119 228 I CA 1.437 62.691 61.300 -0.077 0.000 1.417 228 I CB -0.872 37.158 38.000 0.050 0.000 1.078 228 I HN 0.458 nan 8.210 nan 0.000 0.421 229 G N 0.167 108.574 108.800 -0.654 0.000 2.559 229 G HA2 -0.199 3.758 3.960 -0.004 0.000 0.216 229 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.216 229 G C 1.739 176.324 174.900 -0.524 0.000 1.126 229 G CA 0.186 44.488 45.100 -1.330 0.000 0.778 229 G HN 0.254 nan 8.290 nan 0.000 0.543 230 R N -0.186 120.148 120.500 -0.276 0.000 2.265 230 R HA 0.399 4.736 4.340 -0.004 0.000 0.194 230 R C 1.361 177.604 176.300 -0.096 0.000 0.931 230 R CA 0.294 56.307 56.100 -0.145 0.000 1.032 230 R CB 0.126 30.369 30.300 -0.094 0.000 0.980 230 R HN 0.210 nan 8.270 nan 0.000 0.497 231 A N 1.473 124.242 122.820 -0.085 0.000 2.522 231 A HA 0.179 4.496 4.320 -0.004 0.000 0.256 231 A C -1.758 175.839 177.584 0.022 0.000 1.086 231 A CA -1.061 50.976 52.037 -0.000 0.000 0.763 231 A CB 0.265 19.274 19.000 0.014 0.000 1.024 231 A HN 0.124 nan 8.150 nan 0.000 0.502 232 P HA 0.052 nan 4.420 nan 0.000 0.217 232 P C 1.101 178.455 177.300 0.089 0.000 1.154 232 P CA 1.569 64.709 63.100 0.067 0.000 0.841 232 P CB 0.321 32.084 31.700 0.105 0.000 0.788 233 G N -1.233 107.633 108.800 0.110 0.000 3.356 233 G HA2 0.323 4.280 3.960 -0.004 0.000 0.178 233 G HA3 0.323 4.280 3.960 -0.004 0.000 0.178 233 G C -0.518 174.428 174.900 0.077 0.000 1.175 233 G CA -0.616 44.545 45.100 0.102 0.000 0.840 233 G HN -0.093 nan 8.290 nan 0.000 0.658 234 R N -1.019 119.515 120.500 0.057 0.000 2.738 234 R HA 0.446 4.784 4.340 -0.004 0.000 0.268 234 R C -1.008 175.313 176.300 0.034 0.000 1.062 234 R CA -0.066 56.037 56.100 0.005 0.000 1.158 234 R CB 1.053 31.355 30.300 0.003 0.000 1.046 234 R HN 0.135 nan 8.270 nan 0.000 0.493 235 V N 3.144 123.019 119.914 -0.065 0.000 2.577 235 V HA 0.367 4.485 4.120 -0.004 0.000 0.303 235 V C -1.026 174.996 176.094 -0.119 0.000 1.042 235 V CA -0.637 61.662 62.300 -0.002 0.000 0.872 235 V CB 1.465 33.284 31.823 -0.007 0.000 0.998 235 V HN 0.481 nan 8.190 nan 0.000 0.423 236 F N 3.480 123.393 119.950 -0.061 0.000 2.458 236 F HA 0.722 5.246 4.527 -0.004 0.000 0.336 236 F C -0.014 175.746 175.800 -0.068 0.000 1.114 236 F CA -0.811 57.143 58.000 -0.076 0.000 0.987 236 F CB 2.118 41.053 39.000 -0.110 0.000 1.130 236 F HN 0.161 nan 8.300 nan 0.000 0.458 237 V N 2.183 122.145 119.914 0.081 0.000 2.483 237 V HA 0.530 4.647 4.120 -0.004 0.000 0.297 237 V C -0.372 175.729 176.094 0.011 0.000 1.027 237 V CA -0.831 61.494 62.300 0.041 0.000 0.855 237 V CB 2.002 33.843 31.823 0.030 0.000 0.995 237 V HN 0.825 nan 8.190 nan 0.000 0.424 238 T N 0.744 115.285 114.554 -0.022 0.000 2.855 238 T HA 0.846 5.193 4.350 -0.004 0.000 0.281 238 T C -0.350 174.279 174.700 -0.119 0.000 1.007 238 T CA -0.587 61.462 62.100 -0.085 0.000 1.009 238 T CB 2.060 70.852 68.868 -0.126 0.000 0.983 238 T HN 0.785 nan 8.240 nan 0.000 0.455 239 T N 0.748 115.195 114.554 -0.177 0.000 2.677 239 T HA 0.501 4.848 4.350 -0.004 0.000 0.305 239 T C -1.634 172.877 174.700 -0.316 0.000 1.569 239 T CA -0.800 61.174 62.100 -0.209 0.000 0.984 239 T CB 0.477 69.328 68.868 -0.028 0.000 1.629 239 T HN 0.479 nan 8.240 nan 0.000 0.494 240 F N 1.699 121.411 119.950 -0.397 0.000 2.418 240 F HA 0.523 5.047 4.527 -0.004 0.000 0.341 240 F C 1.773 177.538 175.800 -0.059 0.000 1.120 240 F CA 0.227 58.045 58.000 -0.304 0.000 1.232 240 F CB 0.725 39.435 39.000 -0.483 0.000 1.175 240 F HN 0.757 nan 8.300 nan 0.000 0.569 241 A N 1.202 124.139 122.820 0.196 0.000 2.019 241 A HA -0.155 4.162 4.320 -0.004 0.000 0.219 241 A C 2.001 179.865 177.584 0.466 0.000 1.164 241 A CA 1.792 53.960 52.037 0.219 0.000 0.644 241 A CB -0.934 18.075 19.000 0.014 0.000 0.805 241 A HN 0.706 nan 8.150 nan 0.000 0.449 242 S N -1.427 114.631 115.700 0.597 0.000 2.605 242 S HA 0.070 4.538 4.470 -0.004 0.000 0.217 242 S C 0.247 175.155 174.600 0.513 0.000 0.958 242 S CA -0.199 58.342 58.200 0.569 0.000 0.919 242 S CB -0.503 63.060 63.200 0.605 0.000 0.780 242 S HN 0.511 nan 8.310 nan 0.000 0.507 243 H N 2.279 121.512 119.070 0.271 0.000 2.799 243 H HA 0.372 4.926 4.556 -0.004 0.000 0.225 243 H C 1.193 176.578 175.328 0.095 0.000 1.904 243 H CA -1.316 54.853 56.048 0.202 0.000 1.344 243 H CB -0.443 29.458 29.762 0.232 0.000 1.744 243 H HN 0.244 nan 8.280 nan 0.000 0.542 244 I N 0.048 120.657 120.570 0.065 0.000 2.208 244 I HA -0.291 3.876 4.170 -0.004 0.000 0.245 244 I C 2.063 178.141 176.117 -0.064 0.000 1.097 244 I CA 1.215 62.490 61.300 -0.042 0.000 1.363 244 I CB -0.553 37.352 38.000 -0.159 0.000 1.051 244 I HN 0.600 nan 8.210 nan 0.000 0.413 245 H N 0.414 119.480 119.070 -0.007 0.000 2.321 245 H HA -0.153 4.400 4.556 -0.004 0.000 0.300 245 H C 2.362 177.665 175.328 -0.041 0.000 1.087 245 H CA 1.700 57.720 56.048 -0.048 0.000 1.319 245 H CB -0.321 29.414 29.762 -0.046 0.000 1.379 245 H HN 0.141 nan 8.280 nan 0.000 0.501 246 R N 1.182 121.786 120.500 0.173 0.000 2.081 246 R HA -0.053 4.284 4.340 -0.004 0.000 0.235 246 R C 2.531 178.879 176.300 0.080 0.000 1.131 246 R CA 0.985 57.178 56.100 0.155 0.000 0.960 246 R CB -0.944 29.513 30.300 0.262 0.000 0.856 246 R HN 0.306 nan 8.270 nan 0.000 0.436 247 I N 0.269 120.881 120.570 0.070 0.000 2.208 247 I HA -0.294 3.873 4.170 -0.004 0.000 0.245 247 I C 2.311 178.379 176.117 -0.082 0.000 1.097 247 I CA 1.555 62.867 61.300 0.019 0.000 1.363 247 I CB -0.285 37.738 38.000 0.040 0.000 1.051 247 I HN 0.288 nan 8.210 nan 0.000 0.413 248 Q N 0.797 120.492 119.800 -0.177 0.000 2.079 248 Q HA -0.152 4.185 4.340 -0.004 0.000 0.200 248 Q C 2.235 177.875 176.000 -0.599 0.000 0.974 248 Q CA 2.119 57.641 55.803 -0.468 0.000 0.840 248 Q CB -0.189 28.198 28.738 -0.585 0.000 0.898 248 Q HN 0.340 nan 8.270 nan 0.000 0.430 249 S N -0.826 114.693 115.700 -0.303 0.000 2.370 249 S HA -0.129 4.338 4.470 -0.004 0.000 0.226 249 S C 1.874 176.516 174.600 0.070 0.000 1.033 249 S CA 1.291 59.465 58.200 -0.043 0.000 1.011 249 S CB -0.361 62.884 63.200 0.076 0.000 0.852 249 S HN 0.273 nan 8.310 nan 0.000 0.457 250 V N 1.901 121.833 119.914 0.031 0.000 2.307 250 V HA -0.125 3.992 4.120 -0.004 0.000 0.245 250 V C 2.059 178.199 176.094 0.076 0.000 1.045 250 V CA 1.411 63.754 62.300 0.071 0.000 1.024 250 V CB -0.617 31.236 31.823 0.051 0.000 0.651 250 V HN 0.438 nan 8.190 nan 0.000 0.449 251 I N -1.209 119.365 120.570 0.006 0.000 2.208 251 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 251 I C 2.457 178.670 176.117 0.160 0.000 1.097 251 I CA 1.756 63.076 61.300 0.033 0.000 1.363 251 I CB -0.387 37.582 38.000 -0.052 0.000 1.051 251 I HN 0.394 nan 8.210 nan 0.000 0.413 252 W N 0.878 122.213 121.300 0.057 0.000 2.363 252 W HA -0.121 4.537 4.660 -0.004 0.000 0.296 252 W C 2.791 179.330 176.519 0.033 0.000 1.212 252 W CA 1.175 58.542 57.345 0.037 0.000 1.260 252 W CB -1.172 28.310 29.460 0.036 0.000 1.131 252 W HN 0.157 nan 8.180 nan 0.000 0.530 253 A N 0.514 123.520 122.820 0.310 0.000 1.858 253 A HA -0.030 4.288 4.320 -0.004 0.000 0.216 253 A C 2.255 179.996 177.584 0.262 0.000 1.190 253 A CA 2.826 55.024 52.037 0.268 0.000 0.617 253 A CB -1.215 17.940 19.000 0.258 0.000 0.827 253 A HN 0.113 nan 8.150 nan 0.000 0.443 254 A N -0.228 122.714 122.820 0.203 0.000 1.908 254 A HA -0.214 4.103 4.320 -0.004 0.000 0.218 254 A C 1.931 179.599 177.584 0.139 0.000 1.181 254 A CA 1.834 53.970 52.037 0.166 0.000 0.627 254 A CB -0.607 18.456 19.000 0.105 0.000 0.818 254 A HN 0.653 nan 8.150 nan 0.000 0.445 255 E N -0.620 119.655 120.200 0.125 0.000 2.077 255 E HA -0.207 4.141 4.350 -0.004 0.000 0.193 255 E C 2.094 178.698 176.600 0.007 0.000 0.989 255 E CA 1.349 57.801 56.400 0.085 0.000 0.800 255 E CB -0.151 29.623 29.700 0.124 0.000 0.746 255 E HN 0.662 nan 8.360 nan 0.000 0.452 256 K N 0.222 120.579 120.400 -0.072 0.000 2.211 256 K HA -0.168 4.149 4.320 -0.004 0.000 0.204 256 K C 0.626 176.958 176.600 -0.445 0.000 1.047 256 K CA 1.218 57.321 56.287 -0.306 0.000 0.935 256 K CB 0.045 32.254 32.500 -0.485 0.000 0.728 256 K HN 0.159 nan 8.250 nan 0.000 0.452 257 Y N -0.161 120.168 120.300 0.048 0.000 2.658 257 Y HA 0.288 4.835 4.550 -0.004 0.000 0.276 257 Y C 0.745 176.665 175.900 0.033 0.000 1.167 257 Y CA -0.144 57.981 58.100 0.043 0.000 1.230 257 Y CB 0.824 39.313 38.460 0.048 0.000 1.144 257 Y HN 0.201 nan 8.280 nan 0.000 0.529 258 G N 1.575 110.432 108.800 0.095 0.000 2.323 258 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.292 258 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.292 258 G C 0.025 174.942 174.900 0.029 0.000 1.040 258 G CA -0.182 44.951 45.100 0.055 0.000 0.942 258 G HN 0.378 nan 8.290 nan 0.000 0.506 259 R N -0.338 120.190 120.500 0.046 0.000 2.514 259 R HA 0.470 4.808 4.340 -0.004 0.000 0.301 259 R C 0.234 176.529 176.300 -0.009 0.000 0.962 259 R CA -0.828 55.271 56.100 -0.002 0.000 0.882 259 R CB 1.551 31.868 30.300 0.028 0.000 1.143 259 R HN 0.191 nan 8.270 nan 0.000 0.452 260 K N 1.682 122.038 120.400 -0.075 0.000 2.205 260 K HA 0.256 4.574 4.320 -0.004 0.000 0.279 260 K C -0.508 176.077 176.600 -0.025 0.000 1.027 260 K CA -0.484 55.759 56.287 -0.074 0.000 0.932 260 K CB 1.616 33.919 32.500 -0.329 0.000 1.032 260 K HN 0.207 nan 8.250 nan 0.000 0.466 261 V N 3.131 123.107 119.914 0.104 0.000 2.385 261 V HA 0.296 4.414 4.120 -0.004 0.000 0.269 261 V C 0.275 176.452 176.094 0.137 0.000 1.043 261 V CA -0.476 61.876 62.300 0.087 0.000 0.906 261 V CB 0.804 32.677 31.823 0.084 0.000 0.995 261 V HN 0.911 nan 8.190 nan 0.000 0.467 265 G N 4.112 112.916 108.800 0.007 0.000 3.220 265 G HA2 -0.078 3.879 3.960 -0.004 0.000 0.636 265 G HA3 -0.078 3.879 3.960 -0.004 0.000 0.636 265 G C 0.427 175.307 174.900 -0.034 0.000 1.226 265 G CA -0.031 45.060 45.100 -0.014 0.000 1.177 265 G HN 0.605 nan 8.290 nan 0.000 0.527 266 R N 1.221 121.704 120.500 -0.028 0.000 2.133 266 R HA -0.169 4.168 4.340 -0.004 0.000 0.245 266 R C 2.357 178.601 176.300 -0.093 0.000 1.137 266 R CA 2.480 58.556 56.100 -0.040 0.000 0.947 266 R CB -0.416 29.867 30.300 -0.028 0.000 0.865 266 R HN 1.126 nan 8.270 nan 0.000 0.437 270 K N 0.565 120.989 120.400 0.039 0.000 2.002 270 K HA -0.081 4.236 4.320 -0.004 0.000 0.209 270 K C 2.028 178.793 176.600 0.275 0.000 1.048 270 K CA 1.904 58.260 56.287 0.114 0.000 0.930 270 K CB -0.005 32.540 32.500 0.076 0.000 0.714 270 K HN 0.046 nan 8.250 nan 0.000 0.438 271 F N 1.224 121.196 119.950 0.038 0.000 2.171 271 F HA -0.128 4.397 4.527 -0.005 0.000 0.300 271 F C 2.579 178.391 175.800 0.020 0.000 1.090 271 F CA 0.886 58.905 58.000 0.032 0.000 1.293 271 F CB -0.956 38.076 39.000 0.053 0.000 1.013 271 F HN 0.029 nan 8.300 nan 0.000 0.486 272 S N -0.418 115.414 115.700 0.220 0.000 2.368 272 S HA -0.127 4.341 4.470 -0.004 0.000 0.224 272 S C 2.150 176.802 174.600 0.087 0.000 1.029 272 S CA 0.699 58.971 58.200 0.120 0.000 0.988 272 S CB -0.151 63.098 63.200 0.082 0.000 0.838 272 S HN 0.287 nan 8.310 nan 0.000 0.462 273 R N 0.628 121.179 120.500 0.086 0.000 2.083 273 R HA -0.033 4.304 4.340 -0.004 0.000 0.237 273 R C 2.232 178.572 176.300 0.066 0.000 1.137 273 R CA 1.472 57.609 56.100 0.061 0.000 0.951 273 R CB -0.589 29.744 30.300 0.056 0.000 0.851 273 R HN 0.395 nan 8.270 nan 0.000 0.434 274 I N 0.449 121.068 120.570 0.082 0.000 2.208 274 I HA -0.296 3.871 4.170 -0.004 0.000 0.245 274 I C 2.601 178.754 176.117 0.060 0.000 1.097 274 I CA 1.372 62.708 61.300 0.059 0.000 1.363 274 I CB -0.423 37.600 38.000 0.038 0.000 1.051 274 I HN 0.224 nan 8.210 nan 0.000 0.413 275 A N 0.698 123.553 122.820 0.058 0.000 1.933 275 A HA -0.156 4.162 4.320 -0.004 0.000 0.218 275 A C 2.318 179.984 177.584 0.137 0.000 1.175 275 A CA 1.385 53.478 52.037 0.094 0.000 0.628 275 A CB -0.745 18.290 19.000 0.058 0.000 0.814 275 A HN 0.379 nan 8.150 nan 0.000 0.444 276 L N -0.762 120.511 121.223 0.084 0.000 2.027 276 L HA -0.199 4.139 4.340 -0.004 0.000 0.206 276 L C 2.653 179.559 176.870 0.060 0.000 1.074 276 L CA 1.683 56.561 54.840 0.062 0.000 0.745 276 L CB -0.576 41.505 42.059 0.037 0.000 0.898 276 L HN 0.488 nan 8.230 nan 0.000 0.433 277 E N 0.167 120.403 120.200 0.060 0.000 2.085 277 E HA -0.230 4.118 4.350 -0.004 0.000 0.194 277 E C 1.994 178.633 176.600 0.064 0.000 0.994 277 E CA 1.148 57.578 56.400 0.051 0.000 0.801 277 E CB -0.151 29.577 29.700 0.047 0.000 0.743 277 E HN 0.479 nan 8.360 nan 0.000 0.453 278 L N -0.264 121.028 121.223 0.114 0.000 2.599 278 L HA 0.160 4.497 4.340 -0.004 0.000 0.230 278 L C 1.294 178.203 176.870 0.065 0.000 1.141 278 L CA 0.295 55.229 54.840 0.157 0.000 0.877 278 L CB -0.172 42.072 42.059 0.310 0.000 1.009 278 L HN 0.321 nan 8.230 nan 0.000 0.447 279 G N -0.788 108.033 108.800 0.035 0.000 2.143 279 G HA2 -0.346 3.611 3.960 -0.004 0.000 0.248 279 G HA3 -0.346 3.611 3.960 -0.004 0.000 0.248 279 G C 0.380 175.187 174.900 -0.154 0.000 0.991 279 G CA 0.304 45.360 45.100 -0.073 0.000 0.689 279 G HN 0.392 nan 8.290 nan 0.000 0.522 280 Y N -0.583 119.712 120.300 -0.007 0.000 2.517 280 Y HA 0.502 5.050 4.550 -0.004 0.000 0.281 280 Y C 1.729 177.612 175.900 -0.028 0.000 1.125 280 Y CA 0.510 58.598 58.100 -0.019 0.000 1.283 280 Y CB 0.438 38.868 38.460 -0.050 0.000 1.042 280 Y HN 0.294 nan 8.280 nan 0.000 0.547 281 L N 1.883 123.169 121.223 0.105 0.000 2.362 281 L HA 0.434 4.771 4.340 -0.004 0.000 0.271 281 L C -0.864 176.024 176.870 0.031 0.000 1.002 281 L CA -1.043 53.818 54.840 0.034 0.000 0.818 281 L CB 1.965 44.039 42.059 0.026 0.000 1.298 281 L HN -0.106 nan 8.230 nan 0.000 0.420 282 K N 2.700 123.115 120.400 0.025 0.000 2.397 282 K HA 0.675 4.993 4.320 -0.004 0.000 0.253 282 K C -1.572 175.073 176.600 0.075 0.000 0.932 282 K CA -0.687 55.641 56.287 0.069 0.000 0.795 282 K CB 2.560 35.139 32.500 0.132 0.000 1.159 282 K HN 0.273 nan 8.250 nan 0.000 0.424 283 V N 3.842 123.797 119.914 0.068 0.000 2.482 283 V HA 0.196 4.313 4.120 -0.004 0.000 0.295 283 V C 1.264 177.405 176.094 0.078 0.000 1.026 283 V CA -0.879 61.465 62.300 0.073 0.000 0.856 283 V CB 1.518 33.364 31.823 0.037 0.000 1.001 283 V HN 0.812 nan 8.190 nan 0.000 0.424 284 K N 1.487 121.949 120.400 0.103 0.000 2.032 284 K HA -0.215 4.102 4.320 -0.004 0.000 0.218 284 K C 1.174 177.813 176.600 0.066 0.000 1.054 284 K CA 2.431 58.768 56.287 0.083 0.000 0.941 284 K CB 0.112 32.664 32.500 0.086 0.000 0.720 284 K HN 0.814 nan 8.250 nan 0.000 0.449 285 D N -0.534 119.914 120.400 0.080 0.000 2.502 285 D HA 0.071 4.708 4.640 -0.004 0.000 0.271 285 D C 0.285 176.594 176.300 0.015 0.000 1.228 285 D CA 0.305 54.352 54.000 0.079 0.000 1.032 285 D CB 0.566 41.468 40.800 0.170 0.000 0.925 285 D HN 0.189 nan 8.370 nan 0.000 0.248 286 R N -0.819 119.655 120.500 -0.042 0.000 2.752 286 R HA 0.534 4.871 4.340 -0.004 0.000 0.271 286 R C -0.971 175.153 176.300 -0.294 0.000 1.026 286 R CA -0.844 55.131 56.100 -0.209 0.000 0.901 286 R CB 0.588 30.673 30.300 -0.359 0.000 1.243 286 R HN 0.137 nan 8.270 nan 0.000 0.463 287 L N 1.851 122.922 121.223 -0.254 0.000 2.326 287 L HA 0.454 4.791 4.340 -0.004 0.000 0.278 287 L C -0.789 175.907 176.870 -0.290 0.000 1.092 287 L CA -0.683 54.076 54.840 -0.135 0.000 0.810 287 L CB 0.487 42.516 42.059 -0.050 0.000 1.153 287 L HN 0.522 nan 8.230 nan 0.000 0.439 288 Y N -0.150 120.143 120.300 -0.010 0.000 2.631 288 Y HA 0.500 5.048 4.550 -0.004 0.000 0.328 288 Y C 0.807 176.696 175.900 -0.017 0.000 1.118 288 Y CA -0.893 57.199 58.100 -0.013 0.000 1.206 288 Y CB 1.634 40.081 38.460 -0.021 0.000 1.337 288 Y HN 0.573 nan 8.280 nan 0.000 0.515 289 T N -2.256 112.397 114.554 0.166 0.000 2.923 289 T HA 0.386 4.733 4.350 -0.004 0.000 0.281 289 T C 0.910 175.649 174.700 0.064 0.000 0.995 289 T CA -0.729 61.421 62.100 0.083 0.000 0.985 289 T CB 0.623 69.528 68.868 0.061 0.000 1.114 289 T HN 0.617 nan 8.240 nan 0.000 0.548 290 L N 0.311 121.555 121.223 0.034 0.000 2.012 290 L HA -0.094 4.243 4.340 -0.004 0.000 0.210 290 L C 3.018 179.896 176.870 0.014 0.000 1.073 290 L CA 1.429 56.276 54.840 0.012 0.000 0.748 290 L CB -0.603 41.471 42.059 0.025 0.000 0.891 290 L HN 0.690 nan 8.230 nan 0.000 0.431 291 E N 0.406 120.624 120.200 0.029 0.000 2.097 291 E HA -0.248 4.099 4.350 -0.004 0.000 0.196 291 E C 2.004 178.616 176.600 0.020 0.000 1.000 291 E CA 1.341 57.756 56.400 0.025 0.000 0.804 291 E CB -0.293 29.425 29.700 0.030 0.000 0.740 291 E HN 0.585 nan 8.360 nan 0.000 0.454 292 E N 0.312 120.537 120.200 0.042 0.000 2.204 292 E HA -0.111 4.236 4.350 -0.004 0.000 0.195 292 E C 1.865 178.443 176.600 -0.037 0.000 0.990 292 E CA 1.270 57.698 56.400 0.048 0.000 0.821 292 E CB 0.073 29.875 29.700 0.171 0.000 0.750 292 E HN 0.221 nan 8.360 nan 0.000 0.477 293 V N -2.215 117.663 119.914 -0.060 0.000 3.483 293 V HA 0.167 4.284 4.120 -0.004 0.000 0.301 293 V C 1.605 177.649 176.094 -0.084 0.000 1.389 293 V CA -0.222 62.004 62.300 -0.123 0.000 1.101 293 V CB 0.276 32.006 31.823 -0.154 0.000 0.971 293 V HN -0.060 nan 8.190 nan 0.000 0.434 294 K N 1.925 122.298 120.400 -0.046 0.000 2.030 294 K HA -0.220 4.097 4.320 -0.004 0.000 0.222 294 K C 0.714 177.295 176.600 -0.032 0.000 1.056 294 K CA 2.472 58.743 56.287 -0.027 0.000 0.957 294 K CB -0.410 32.084 32.500 -0.010 0.000 0.727 294 K HN 0.569 nan 8.250 nan 0.000 0.452 295 D N 0.460 120.839 120.400 -0.035 0.000 2.889 295 D HA 0.191 4.829 4.640 -0.004 0.000 0.243 295 D C -0.332 175.940 176.300 -0.047 0.000 1.270 295 D CA 0.041 54.022 54.000 -0.031 0.000 0.838 295 D CB -0.136 40.653 40.800 -0.020 0.000 1.040 295 D HN 0.032 nan 8.370 nan 0.000 0.480 296 L N 0.720 121.901 121.223 -0.071 0.000 2.360 296 L HA 0.433 4.771 4.340 -0.004 0.000 0.271 296 L C -1.885 174.936 176.870 -0.081 0.000 1.057 296 L CA -2.031 52.750 54.840 -0.098 0.000 0.803 296 L CB 1.178 43.148 42.059 -0.149 0.000 1.207 296 L HN -0.148 nan 8.230 nan 0.000 0.445 297 P HA -0.005 nan 4.420 nan 0.000 0.267 297 P C -0.133 177.137 177.300 -0.051 0.000 1.200 297 P CA -0.172 62.908 63.100 -0.033 0.000 0.772 297 P CB 0.534 32.198 31.700 -0.059 0.000 0.855 298 D N 0.961 121.400 120.400 0.065 0.000 2.133 298 D HA -0.205 4.433 4.640 -0.004 0.000 0.195 298 D C 1.498 177.827 176.300 0.048 0.000 0.997 298 D CA 1.543 55.574 54.000 0.051 0.000 0.840 298 D CB -0.473 40.378 40.800 0.085 0.000 0.947 298 D HN 0.631 nan 8.370 nan 0.000 0.452 299 H N 0.162 119.225 119.070 -0.012 0.000 2.563 299 H HA 0.089 4.642 4.556 -0.004 0.000 0.272 299 H C 0.394 175.718 175.328 -0.007 0.000 1.005 299 H CA 0.458 56.503 56.048 -0.006 0.000 1.171 299 H CB -0.279 29.485 29.762 0.003 0.000 1.351 299 H HN 0.258 nan 8.280 nan 0.000 0.602 300 Q N 0.802 120.386 119.800 -0.360 0.000 2.141 300 Q HA 0.357 4.694 4.340 -0.004 0.000 0.248 300 Q C -0.818 175.071 176.000 -0.185 0.000 0.834 300 Q CA -0.194 55.434 55.803 -0.291 0.000 1.096 300 Q CB 1.862 30.369 28.738 -0.386 0.000 1.189 300 Q HN 0.111 nan 8.270 nan 0.000 0.471 301 V N 1.531 121.356 119.914 -0.147 0.000 2.577 301 V HA 0.483 4.601 4.120 -0.004 0.000 0.303 301 V C -0.935 175.063 176.094 -0.159 0.000 1.042 301 V CA -0.761 61.444 62.300 -0.158 0.000 0.872 301 V CB 2.386 34.102 31.823 -0.178 0.000 0.998 301 V HN 0.222 nan 8.190 nan 0.000 0.423 302 L N 5.964 127.095 121.223 -0.153 0.000 2.409 302 L HA 0.688 5.025 4.340 -0.004 0.000 0.272 302 L C -1.201 175.548 176.870 -0.202 0.000 0.980 302 L CA -0.325 54.420 54.840 -0.158 0.000 0.826 302 L CB 1.576 43.602 42.059 -0.056 0.000 1.268 302 L HN 0.583 nan 8.230 nan 0.000 0.407 303 I N 5.503 125.874 120.570 -0.332 0.000 2.378 303 I HA 0.288 4.455 4.170 -0.004 0.000 0.291 303 I C -0.963 175.060 176.117 -0.156 0.000 0.992 303 I CA -0.753 60.364 61.300 -0.305 0.000 1.154 303 I CB 1.817 39.472 38.000 -0.576 0.000 1.315 303 I HN 0.366 nan 8.210 nan 0.000 0.448 304 L N 6.590 127.765 121.223 -0.080 0.000 2.272 304 L HA 0.753 5.090 4.340 -0.004 0.000 0.289 304 L C -0.027 176.823 176.870 -0.034 0.000 1.032 304 L CA -0.188 54.631 54.840 -0.035 0.000 0.810 304 L CB 0.859 42.911 42.059 -0.012 0.000 1.205 304 L HN 0.749 nan 8.230 nan 0.000 0.422 305 A N 2.955 125.756 122.820 -0.032 0.000 2.566 305 A HA 0.908 5.225 4.320 -0.004 0.000 0.292 305 A C -0.594 176.938 177.584 -0.086 0.000 1.112 305 A CA -0.330 51.678 52.037 -0.048 0.000 0.707 305 A CB 2.054 21.032 19.000 -0.037 0.000 1.302 305 A HN 0.591 nan 8.150 nan 0.000 0.409 306 T N -1.183 113.311 114.554 -0.101 0.000 2.693 306 T HA 0.613 4.961 4.350 -0.004 0.000 0.304 306 T C 0.153 174.776 174.700 -0.128 0.000 1.471 306 T CA 0.239 62.243 62.100 -0.161 0.000 0.993 306 T CB 1.019 69.777 68.868 -0.183 0.000 1.554 306 T HN 1.775 nan 8.240 nan 0.000 0.496 307 G N 0.723 109.421 108.800 -0.170 0.000 2.537 307 G HA2 0.442 4.399 3.960 -0.004 0.000 0.273 307 G HA3 0.442 4.399 3.960 -0.004 0.000 0.273 307 G C 1.171 176.025 174.900 -0.076 0.000 1.189 307 G CA 0.173 45.206 45.100 -0.111 0.000 0.881 307 G HN 0.735 nan 8.290 nan 0.000 0.535 308 S N 0.104 115.785 115.700 -0.031 0.000 2.392 308 S HA -0.154 4.314 4.470 -0.004 0.000 0.232 308 S C 2.119 176.718 174.600 -0.002 0.000 1.041 308 S CA 1.309 59.501 58.200 -0.014 0.000 1.026 308 S CB -0.096 63.107 63.200 0.005 0.000 0.845 308 S HN 0.589 nan 8.310 nan 0.000 0.465 309 Q N -0.347 119.473 119.800 0.034 0.000 2.403 309 Q HA 0.240 4.578 4.340 -0.004 0.000 0.203 309 Q C 1.560 177.665 176.000 0.175 0.000 0.932 309 Q CA 0.729 56.620 55.803 0.146 0.000 0.945 309 Q CB 0.302 29.208 28.738 0.280 0.000 1.045 309 Q HN 0.685 nan 8.270 nan 0.000 0.511 310 G N 1.176 109.973 108.800 -0.004 0.000 2.238 310 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.217 310 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.217 310 G C 0.111 174.909 174.900 -0.170 0.000 0.996 310 G CA 0.117 45.220 45.100 0.006 0.000 0.632 310 G HN 0.451 nan 8.290 nan 0.000 0.503 311 Q N 0.797 120.291 119.800 -0.510 0.000 2.235 311 Q HA 0.762 5.099 4.340 -0.004 0.000 0.256 311 Q C -2.805 172.795 176.000 -0.667 0.000 0.951 311 Q CA -2.200 53.034 55.803 -0.949 0.000 0.890 311 Q CB 2.201 30.132 28.738 -1.344 0.000 1.279 311 Q HN 0.220 nan 8.270 nan 0.000 0.444 315 V N 2.659 122.558 119.914 -0.025 0.000 2.488 315 V HA 0.277 4.395 4.120 -0.004 0.000 0.246 315 V C 2.158 178.223 176.094 -0.048 0.000 1.046 315 V CA 1.832 64.127 62.300 -0.010 0.000 1.053 315 V CB -0.518 31.265 31.823 -0.065 0.000 0.679 315 V HN 0.602 nan 8.190 nan 0.000 0.458 316 L N -0.394 120.783 121.223 -0.078 0.000 2.056 316 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 316 L C 2.688 179.494 176.870 -0.106 0.000 1.078 316 L CA 1.923 56.688 54.840 -0.125 0.000 0.749 316 L CB -0.828 41.151 42.059 -0.134 0.000 0.901 316 L HN 0.452 nan 8.230 nan 0.000 0.433 317 H N 0.697 119.724 119.070 -0.070 0.000 2.387 317 H HA -0.096 4.458 4.556 -0.004 0.000 0.299 317 H C 2.364 177.715 175.328 0.039 0.000 1.090 317 H CA 1.543 57.610 56.048 0.032 0.000 1.332 317 H CB 0.268 30.093 29.762 0.104 0.000 1.386 317 H HN 0.245 nan 8.280 nan 0.000 0.516 318 R N -0.467 120.146 120.500 0.189 0.000 2.090 318 R HA -0.082 4.256 4.340 -0.004 0.000 0.228 318 R C 2.371 178.690 176.300 0.030 0.000 1.110 318 R CA 0.616 56.810 56.100 0.156 0.000 0.973 318 R CB -0.086 30.325 30.300 0.185 0.000 0.869 318 R HN 0.146 nan 8.270 nan 0.000 0.440 319 L N 0.347 121.528 121.223 -0.070 0.000 2.131 319 L HA -0.090 4.248 4.340 -0.004 0.000 0.210 319 L C 2.150 178.850 176.870 -0.283 0.000 1.092 319 L CA 1.651 56.378 54.840 -0.189 0.000 0.759 319 L CB -0.540 41.345 42.059 -0.289 0.000 0.903 319 L HN 0.145 nan 8.230 nan 0.000 0.435 320 A N -2.948 119.632 122.820 -0.400 0.000 1.997 320 A HA 0.137 4.454 4.320 -0.004 0.000 0.212 320 A C 1.420 178.543 177.584 -0.767 0.000 1.178 320 A CA 0.589 52.209 52.037 -0.696 0.000 0.698 320 A CB -0.104 18.264 19.000 -1.054 0.000 0.842 320 A HN 0.269 nan 8.150 nan 0.000 0.458 321 F N -0.389 119.470 119.950 -0.151 0.000 2.053 321 F HA 0.178 4.703 4.527 -0.004 0.000 0.213 321 F C 2.192 177.979 175.800 -0.020 0.000 1.216 321 F CA 0.217 58.155 58.000 -0.102 0.000 1.287 321 F CB -0.789 38.112 39.000 -0.163 0.000 1.781 321 F HN 0.159 nan 8.300 nan 0.000 0.297 322 E N 1.888 122.264 120.200 0.293 0.000 2.284 322 E HA 0.061 4.408 4.350 -0.004 0.000 0.200 322 E C 0.928 177.585 176.600 0.095 0.000 1.008 322 E CA 1.277 57.774 56.400 0.162 0.000 0.829 322 E CB -0.956 28.836 29.700 0.152 0.000 0.744 322 E HN 0.581 nan 8.360 nan 0.000 0.491 323 G N 0.949 109.801 108.800 0.087 0.000 2.719 323 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.686 323 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.686 323 G C -1.194 173.754 174.900 0.080 0.000 1.201 323 G CA -0.086 45.049 45.100 0.058 0.000 0.768 323 G HN 0.481 nan 8.290 nan 0.000 0.629 324 H N 1.725 120.788 119.070 -0.013 0.000 2.469 324 H HA 0.643 5.197 4.556 -0.004 0.000 0.342 324 H C 1.254 176.582 175.328 -0.001 0.000 1.115 324 H CA 0.266 56.311 56.048 -0.006 0.000 1.204 324 H CB 1.761 31.515 29.762 -0.013 0.000 1.492 324 H HN 0.894 nan 8.280 nan 0.000 0.499 325 A N 5.398 128.072 122.820 -0.242 0.000 2.014 325 A HA -0.013 4.304 4.320 -0.004 0.000 0.218 325 A C 0.994 178.609 177.584 0.052 0.000 1.163 325 A CA 0.814 52.798 52.037 -0.089 0.000 0.652 325 A CB 0.084 18.996 19.000 -0.146 0.000 0.808 325 A HN 0.519 nan 8.150 nan 0.000 0.449 329 I N 2.124 122.556 120.570 -0.229 0.000 2.575 329 I HA 0.341 4.509 4.170 -0.004 0.000 0.285 329 I C 0.600 176.610 176.117 -0.179 0.000 1.085 329 I CA 0.477 61.590 61.300 -0.312 0.000 1.403 329 I CB 0.802 38.566 38.000 -0.393 0.000 1.409 329 I HN 0.833 nan 8.210 nan 0.000 0.557 330 K N 5.996 126.306 120.400 -0.150 0.000 2.482 330 K HA 0.672 4.989 4.320 -0.004 0.000 0.257 330 K C -3.084 173.434 176.600 -0.137 0.000 0.969 330 K CA -1.985 54.239 56.287 -0.105 0.000 0.842 330 K CB 1.686 34.156 32.500 -0.050 0.000 1.359 330 K HN 0.060 nan 8.250 nan 0.000 0.441 331 P HA -0.021 nan 4.420 nan 0.000 0.264 331 P C 0.540 177.728 177.300 -0.187 0.000 1.183 331 P CA 1.635 64.641 63.100 -0.157 0.000 0.763 331 P CB 0.548 32.197 31.700 -0.084 0.000 0.807 332 G N 1.947 110.519 108.800 -0.380 0.000 2.258 332 G HA2 -0.187 3.770 3.960 -0.004 0.000 0.233 332 G HA3 -0.187 3.770 3.960 -0.004 0.000 0.233 332 G C 0.053 174.754 174.900 -0.331 0.000 1.006 332 G CA -0.326 44.569 45.100 -0.342 0.000 0.620 332 G HN 0.504 nan 8.290 nan 0.000 0.511 333 D N 1.520 121.760 120.400 -0.268 0.000 2.399 333 D HA 0.481 5.118 4.640 -0.004 0.000 0.241 333 D C 0.325 176.529 176.300 -0.160 0.000 1.133 333 D CA 0.875 54.813 54.000 -0.103 0.000 0.890 333 D CB 1.020 41.784 40.800 -0.061 0.000 1.201 333 D HN 0.122 nan 8.370 nan 0.000 0.432 334 T N 1.306 115.883 114.554 0.039 0.000 2.779 334 T HA 0.429 4.776 4.350 -0.004 0.000 0.280 334 T C -0.189 174.553 174.700 0.071 0.000 0.987 334 T CA -0.624 61.514 62.100 0.064 0.000 0.966 334 T CB 1.204 70.148 68.868 0.127 0.000 0.933 334 T HN -0.029 nan 8.240 nan 0.000 0.442 335 V N 5.212 125.107 119.914 -0.033 0.000 2.448 335 V HA 0.529 4.646 4.120 -0.004 0.000 0.295 335 V C -0.326 175.740 176.094 -0.047 0.000 1.025 335 V CA -0.814 61.461 62.300 -0.043 0.000 0.859 335 V CB 1.490 33.196 31.823 -0.195 0.000 0.988 335 V HN 0.802 nan 8.190 nan 0.000 0.431 336 I N 5.667 126.238 120.570 0.000 0.000 2.382 336 I HA 0.359 4.527 4.170 -0.004 0.000 0.286 336 I C -0.942 175.180 176.117 0.008 0.000 1.002 336 I CA -0.655 60.646 61.300 0.002 0.000 1.135 336 I CB 1.796 39.809 38.000 0.021 0.000 1.288 336 I HN 0.371 nan 8.210 nan 0.000 0.448 337 L N 5.631 126.867 121.223 0.023 0.000 2.334 337 L HA 0.189 4.527 4.340 -0.004 0.000 0.286 337 L C 0.946 177.828 176.870 0.019 0.000 1.108 337 L CA 0.533 55.374 54.840 0.002 0.000 0.875 337 L CB 0.846 42.919 42.059 0.024 0.000 1.246 337 L HN 0.503 nan 8.230 nan 0.000 0.439 338 S N 1.590 117.289 115.700 -0.002 0.000 2.945 338 S HA 0.483 4.951 4.470 -0.004 0.000 0.227 338 S C -0.055 174.499 174.600 -0.077 0.000 1.353 338 S CA -0.112 58.118 58.200 0.050 0.000 1.236 338 S CB -0.581 62.684 63.200 0.107 0.000 1.069 338 S HN 0.746 nan 8.310 nan 0.000 0.509 339 S N 0.009 115.496 115.700 -0.355 0.000 2.595 339 S HA 0.576 5.043 4.470 -0.004 0.000 0.270 339 S C -0.705 173.600 174.600 -0.491 0.000 1.145 339 S CA -0.855 56.951 58.200 -0.657 0.000 0.825 339 S CB 1.023 64.110 63.200 -0.188 0.000 1.107 339 S HN 0.403 nan 8.310 nan 0.000 0.461 340 S N 0.317 115.850 115.700 -0.278 0.000 2.617 340 S HA 0.825 5.292 4.470 -0.004 0.000 0.283 340 S C -2.938 171.729 174.600 0.111 0.000 1.189 340 S CA -1.233 56.984 58.200 0.028 0.000 1.036 340 S CB 0.140 63.454 63.200 0.191 0.000 1.014 340 S HN 0.629 nan 8.310 nan 0.000 0.522 341 P HA 0.229 nan 4.420 nan 0.000 0.269 341 P C -0.321 177.068 177.300 0.149 0.000 1.215 341 P CA -0.546 62.609 63.100 0.092 0.000 0.780 341 P CB 0.258 31.999 31.700 0.069 0.000 0.898 342 I N 3.338 124.004 120.570 0.160 0.000 2.752 342 I HA 0.030 4.197 4.170 -0.004 0.000 0.287 342 I C -1.888 174.312 176.117 0.139 0.000 1.188 342 I CA -2.336 59.082 61.300 0.197 0.000 1.427 342 I CB -0.606 37.519 38.000 0.208 0.000 1.365 342 I HN 0.207 nan 8.210 nan 0.000 0.585 343 P HA 0.111 nan 4.420 nan 0.000 0.260 343 P C 0.724 178.077 177.300 0.089 0.000 1.185 343 P CA 0.827 63.987 63.100 0.101 0.000 0.763 343 P CB 0.326 32.079 31.700 0.088 0.000 0.776 344 G N 3.428 112.275 108.800 0.077 0.000 2.201 344 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.212 344 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.212 344 G C 0.882 175.820 174.900 0.064 0.000 0.994 344 G CA -0.261 44.878 45.100 0.066 0.000 0.644 344 G HN 0.478 nan 8.290 nan 0.000 0.508 345 N N 0.303 119.044 118.700 0.070 0.000 2.184 345 N HA 0.205 4.943 4.740 -0.004 0.000 0.206 345 N C 1.401 176.944 175.510 0.056 0.000 1.151 345 N CA 0.792 53.879 53.050 0.062 0.000 0.878 345 N CB 0.268 38.790 38.487 0.058 0.000 1.014 345 N HN 0.659 nan 8.380 nan 0.000 0.512 346 E N 1.414 121.651 120.200 0.061 0.000 2.065 346 E HA -0.213 4.134 4.350 -0.004 0.000 0.201 346 E C 0.664 177.292 176.600 0.047 0.000 1.016 346 E CA 1.468 57.904 56.400 0.059 0.000 0.818 346 E CB 0.121 29.860 29.700 0.066 0.000 0.749 346 E HN 0.393 nan 8.360 nan 0.000 0.453 347 E N -0.727 119.500 120.200 0.045 0.000 2.481 347 E HA -0.010 4.338 4.350 -0.004 0.000 0.195 347 E C 1.603 178.228 176.600 0.041 0.000 1.047 347 E CA 0.339 56.761 56.400 0.038 0.000 0.867 347 E CB 0.281 30.003 29.700 0.036 0.000 0.858 347 E HN 0.336 nan 8.360 nan 0.000 0.513 348 A N 0.707 123.558 122.820 0.051 0.000 1.970 348 A HA -0.053 4.264 4.320 -0.004 0.000 0.216 348 A C 2.359 179.983 177.584 0.066 0.000 1.170 348 A CA 0.543 52.625 52.037 0.074 0.000 0.645 348 A CB -0.190 18.861 19.000 0.086 0.000 0.816 348 A HN 0.097 nan 8.150 nan 0.000 0.447 349 V N 1.138 121.071 119.914 0.032 0.000 2.358 349 V HA -0.226 3.891 4.120 -0.004 0.000 0.246 349 V C 2.213 178.276 176.094 -0.052 0.000 1.047 349 V CA 1.953 64.246 62.300 -0.012 0.000 1.035 349 V CB -0.948 30.866 31.823 -0.014 0.000 0.658 349 V HN 0.526 nan 8.190 nan 0.000 0.452 350 N N 0.503 119.183 118.700 -0.033 0.000 2.104 350 N HA -0.168 4.569 4.740 -0.004 0.000 0.190 350 N C 1.953 177.440 175.510 -0.037 0.000 1.024 350 N CA 1.410 54.425 53.050 -0.059 0.000 0.853 350 N CB -0.361 38.118 38.487 -0.012 0.000 1.008 350 N HN 0.485 nan 8.380 nan 0.000 0.424 351 R N 0.343 120.854 120.500 0.018 0.000 2.092 351 R HA 0.003 4.340 4.340 -0.004 0.000 0.231 351 R C 2.139 178.475 176.300 0.060 0.000 1.119 351 R CA 0.687 56.833 56.100 0.078 0.000 0.970 351 R CB -0.416 29.963 30.300 0.132 0.000 0.864 351 R HN 0.057 nan 8.270 nan 0.000 0.440 352 V N 1.557 121.461 119.914 -0.017 0.000 2.343 352 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 352 V C 2.285 178.218 176.094 -0.267 0.000 1.051 352 V CA 1.677 63.847 62.300 -0.216 0.000 1.036 352 V CB -0.329 31.387 31.823 -0.179 0.000 0.654 352 V HN 0.271 nan 8.190 nan 0.000 0.451 353 I N 0.302 120.739 120.570 -0.222 0.000 2.226 353 I HA -0.236 3.932 4.170 -0.004 0.000 0.245 353 I C 2.393 178.439 176.117 -0.118 0.000 1.100 353 I CA 1.446 62.577 61.300 -0.282 0.000 1.374 353 I CB -0.565 37.172 38.000 -0.438 0.000 1.057 353 I HN 0.369 nan 8.210 nan 0.000 0.413 354 N N 0.790 119.472 118.700 -0.030 0.000 2.069 354 N HA -0.224 4.513 4.740 -0.004 0.000 0.191 354 N C 1.963 177.486 175.510 0.023 0.000 1.031 354 N CA 1.254 54.342 53.050 0.065 0.000 0.852 354 N CB -0.449 38.064 38.487 0.043 0.000 1.018 354 N HN 0.189 nan 8.380 nan 0.000 0.423 355 R N 1.289 121.735 120.500 -0.091 0.000 2.092 355 R HA 0.121 4.458 4.340 -0.004 0.000 0.231 355 R C 2.125 178.285 176.300 -0.233 0.000 1.119 355 R CA 0.821 56.810 56.100 -0.185 0.000 0.970 355 R CB -0.760 29.257 30.300 -0.471 0.000 0.864 355 R HN 0.256 nan 8.270 nan 0.000 0.440 356 L N -0.871 120.180 121.223 -0.287 0.000 2.093 356 L HA -0.161 4.177 4.340 -0.004 0.000 0.208 356 L C 1.933 178.674 176.870 -0.216 0.000 1.085 356 L CA 1.163 55.814 54.840 -0.316 0.000 0.755 356 L CB -0.500 41.322 42.059 -0.396 0.000 0.904 356 L HN 0.168 nan 8.230 nan 0.000 0.435 357 Y N 0.053 120.272 120.300 -0.136 0.000 2.200 357 Y HA -0.190 4.358 4.550 -0.004 0.000 0.290 357 Y C 2.617 178.472 175.900 -0.074 0.000 1.137 357 Y CA 1.069 59.124 58.100 -0.074 0.000 1.163 357 Y CB -0.655 37.788 38.460 -0.028 0.000 0.988 357 Y HN 0.108 nan 8.280 nan 0.000 0.518 358 A N -0.611 122.261 122.820 0.086 0.000 2.121 358 A HA -0.085 4.232 4.320 -0.004 0.000 0.218 358 A C 2.006 179.577 177.584 -0.022 0.000 1.154 358 A CA 1.057 53.110 52.037 0.026 0.000 0.679 358 A CB -0.914 18.092 19.000 0.010 0.000 0.795 358 A HN 0.490 nan 8.150 nan 0.000 0.458 359 L N -1.637 119.544 121.223 -0.070 0.000 2.591 359 L HA 0.181 4.518 4.340 -0.004 0.000 0.228 359 L C 1.627 178.433 176.870 -0.107 0.000 1.133 359 L CA 0.614 55.390 54.840 -0.106 0.000 0.880 359 L CB -0.036 41.920 42.059 -0.171 0.000 1.033 359 L HN 0.575 nan 8.230 nan 0.000 0.450 360 G N -0.112 108.641 108.800 -0.079 0.000 2.144 360 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.218 360 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.218 360 G C 0.239 174.998 174.900 -0.236 0.000 0.988 360 G CA -0.046 44.994 45.100 -0.099 0.000 0.659 360 G HN 0.448 nan 8.290 nan 0.000 0.522 361 A N -0.312 122.358 122.820 -0.250 0.000 2.279 361 A HA 0.771 5.089 4.320 -0.004 0.000 0.303 361 A C -0.317 177.098 177.584 -0.282 0.000 1.108 361 A CA -0.610 51.187 52.037 -0.400 0.000 0.830 361 A CB 0.548 19.336 19.000 -0.353 0.000 1.106 361 A HN 0.705 nan 8.150 nan 0.000 0.493 362 Y N 1.264 121.521 120.300 -0.072 0.000 2.535 362 Y HA 0.405 4.952 4.550 -0.004 0.000 0.349 362 Y C 0.102 175.877 175.900 -0.207 0.000 0.992 362 Y CA -0.945 57.128 58.100 -0.045 0.000 1.248 362 Y CB 0.125 38.575 38.460 -0.016 0.000 1.124 362 Y HN 0.262 nan 8.280 nan 0.000 0.520 363 V N 5.614 125.335 119.914 -0.323 0.000 2.407 363 V HA 0.384 4.501 4.120 -0.004 0.000 0.278 363 V C 0.019 176.012 176.094 -0.167 0.000 1.037 363 V CA -0.901 61.168 62.300 -0.385 0.000 0.900 363 V CB 1.219 32.564 31.823 -0.796 0.000 0.983 363 V HN 0.537 nan 8.190 nan 0.000 0.459 364 L N 6.770 127.886 121.223 -0.179 0.000 2.333 364 L HA 0.712 5.049 4.340 -0.004 0.000 0.280 364 L C -0.840 176.029 176.870 -0.003 0.000 1.004 364 L CA -0.618 53.957 54.840 -0.441 0.000 0.820 364 L CB 1.359 43.135 42.059 -0.472 0.000 1.247 364 L HN 0.811 nan 8.230 nan 0.000 0.416 365 Y N 2.471 122.831 120.300 0.100 0.000 2.597 365 Y HA 0.791 5.338 4.550 -0.004 0.000 0.340 365 Y C -3.125 172.920 175.900 0.242 0.000 1.097 365 Y CA -3.102 55.081 58.100 0.139 0.000 1.037 365 Y CB 1.064 39.576 38.460 0.087 0.000 1.305 365 Y HN 0.248 nan 8.280 nan 0.000 0.463 366 P HA 0.277 nan 4.420 nan 0.000 0.284 366 P C -2.321 175.124 177.300 0.242 0.000 1.258 366 P CA -1.795 61.418 63.100 0.189 0.000 0.824 366 P CB 2.099 33.945 31.700 0.242 0.000 1.038 367 P HA 0.025 nan 4.420 nan 0.000 0.255 367 P C 1.124 178.405 177.300 -0.032 0.000 1.248 367 P CA 0.455 63.599 63.100 0.073 0.000 0.807 367 P CB -0.117 31.623 31.700 0.068 0.000 1.150 368 T N -0.374 114.114 114.554 -0.111 0.000 2.665 368 T HA -0.131 4.216 4.350 -0.004 0.000 0.268 368 T C 0.343 174.735 174.700 -0.513 0.000 1.035 368 T CA 1.591 63.486 62.100 -0.342 0.000 1.151 368 T CB -0.531 68.029 68.868 -0.514 0.000 0.862 368 T HN 0.140 nan 8.240 nan 0.000 0.438 369 Y N 0.397 120.545 120.300 -0.254 0.000 2.377 369 Y HA 0.404 4.952 4.550 -0.004 0.000 0.339 369 Y C 0.530 176.395 175.900 -0.058 0.000 1.011 369 Y CA -1.314 56.697 58.100 -0.148 0.000 1.093 369 Y CB 1.216 39.571 38.460 -0.174 0.000 1.201 369 Y HN -0.202 nan 8.280 nan 0.000 0.455 370 K N 2.852 123.314 120.400 0.104 0.000 3.000 370 K HA 0.145 4.462 4.320 -0.004 0.000 0.265 370 K C 0.136 176.804 176.600 0.114 0.000 1.260 370 K CA 0.049 56.385 56.287 0.082 0.000 1.209 370 K CB -0.441 32.086 32.500 0.045 0.000 1.484 370 K HN 0.685 nan 8.250 nan 0.000 0.283 371 V N -1.534 118.470 119.914 0.150 0.000 3.444 371 V HA 0.253 4.371 4.120 -0.004 0.000 0.308 371 V C -0.384 175.843 176.094 0.221 0.000 1.371 371 V CA -0.444 61.949 62.300 0.154 0.000 1.141 371 V CB -0.852 31.047 31.823 0.128 0.000 1.037 371 V HN 0.469 nan 8.190 nan 0.000 0.433 372 H N -0.173 118.952 119.070 0.092 0.000 3.079 372 H HA 0.790 5.343 4.556 -0.004 0.000 0.356 372 H C -1.072 174.306 175.328 0.084 0.000 1.221 372 H CA 0.213 56.323 56.048 0.103 0.000 1.185 372 H CB 1.962 31.798 29.762 0.123 0.000 1.882 372 H HN 0.366 nan 8.280 nan 0.000 0.543 373 A N 2.874 125.271 122.820 -0.704 0.000 2.422 373 A HA 0.562 4.879 4.320 -0.004 0.000 0.302 373 A C -0.501 176.695 177.584 -0.647 0.000 1.041 373 A CA -0.240 51.505 52.037 -0.487 0.000 0.708 373 A CB 1.546 20.423 19.000 -0.204 0.000 1.257 373 A HN 0.708 nan 8.150 nan 0.000 0.414 374 S N 0.632 116.138 115.700 -0.324 0.000 2.573 374 S HA 0.355 4.823 4.470 -0.004 0.000 0.277 374 S C 1.289 175.823 174.600 -0.110 0.000 1.346 374 S CA 0.542 58.680 58.200 -0.102 0.000 1.034 374 S CB 0.542 63.752 63.200 0.018 0.000 0.879 374 S HN 1.522 nan 8.310 nan 0.000 0.528 375 G N 2.826 111.559 108.800 -0.112 0.000 3.284 375 G HA2 0.216 4.173 3.960 -0.004 0.000 0.236 375 G HA3 0.216 4.173 3.960 -0.004 0.000 0.236 375 G C 0.139 174.857 174.900 -0.304 0.000 1.158 375 G CA -0.179 44.773 45.100 -0.246 0.000 0.774 375 G HN 0.772 nan 8.290 nan 0.000 0.545 376 H N -0.167 118.886 119.070 -0.028 0.000 2.622 376 H HA 0.560 5.114 4.556 -0.004 0.000 0.363 376 H C -0.119 175.050 175.328 -0.265 0.000 1.151 376 H CA -0.692 55.248 56.048 -0.180 0.000 1.184 376 H CB 2.000 31.654 29.762 -0.181 0.000 1.643 376 H HN 0.119 nan 8.280 nan 0.000 0.531 377 A N 2.371 124.972 122.820 -0.365 0.000 2.477 377 A HA 0.289 4.607 4.320 -0.004 0.000 0.246 377 A C 0.382 177.836 177.584 -0.216 0.000 1.078 377 A CA -0.083 51.737 52.037 -0.362 0.000 0.770 377 A CB 0.177 18.753 19.000 -0.706 0.000 1.011 377 A HN 0.651 nan 8.150 nan 0.000 0.494 378 S N 0.493 116.124 115.700 -0.116 0.000 2.694 378 S HA 0.200 4.668 4.470 -0.004 0.000 0.278 378 S C 1.387 175.944 174.600 -0.071 0.000 1.152 378 S CA -0.535 57.612 58.200 -0.088 0.000 1.010 378 S CB 0.737 63.906 63.200 -0.052 0.000 1.104 378 S HN 0.776 nan 8.310 nan 0.000 0.547 379 Q N 0.534 120.304 119.800 -0.050 0.000 2.112 379 Q HA -0.184 4.154 4.340 -0.004 0.000 0.206 379 Q C 1.619 177.636 176.000 0.030 0.000 0.987 379 Q CA 1.296 57.083 55.803 -0.026 0.000 0.858 379 Q CB -0.126 28.615 28.738 0.005 0.000 0.905 379 Q HN 0.489 nan 8.270 nan 0.000 0.420 380 E N 0.777 121.018 120.200 0.068 0.000 2.106 380 E HA -0.169 4.179 4.350 -0.004 0.000 0.192 380 E C 1.715 178.372 176.600 0.095 0.000 0.984 380 E CA 1.030 57.485 56.400 0.091 0.000 0.806 380 E CB 0.002 29.780 29.700 0.129 0.000 0.750 380 E HN 0.467 nan 8.360 nan 0.000 0.458 381 E N 0.434 120.695 120.200 0.102 0.000 2.107 381 E HA -0.049 4.298 4.350 -0.004 0.000 0.191 381 E C 2.250 178.975 176.600 0.209 0.000 0.982 381 E CA 0.464 56.953 56.400 0.148 0.000 0.809 381 E CB -0.016 29.756 29.700 0.120 0.000 0.756 381 E HN 0.163 nan 8.360 nan 0.000 0.459 382 L N 0.834 122.134 121.223 0.130 0.000 2.056 382 L HA -0.150 4.188 4.340 -0.004 0.000 0.207 382 L C 2.243 179.236 176.870 0.205 0.000 1.078 382 L CA 1.141 56.092 54.840 0.185 0.000 0.749 382 L CB -0.343 41.646 42.059 -0.116 0.000 0.901 382 L HN 0.036 nan 8.230 nan 0.000 0.433 383 K N 0.022 120.500 120.400 0.131 0.000 2.097 383 K HA -0.189 4.129 4.320 -0.004 0.000 0.206 383 K C 2.071 178.724 176.600 0.090 0.000 1.049 383 K CA 1.081 57.434 56.287 0.111 0.000 0.933 383 K CB -0.220 32.330 32.500 0.083 0.000 0.717 383 K HN 0.103 nan 8.250 nan 0.000 0.442 384 L N 1.292 122.573 121.223 0.097 0.000 2.017 384 L HA -0.179 4.158 4.340 -0.004 0.000 0.208 384 L C 2.004 178.912 176.870 0.063 0.000 1.073 384 L CA 1.364 56.246 54.840 0.071 0.000 0.745 384 L CB -0.188 41.919 42.059 0.080 0.000 0.894 384 L HN 0.094 nan 8.230 nan 0.000 0.432 385 I N -0.654 119.983 120.570 0.112 0.000 2.286 385 I HA -0.281 3.886 4.170 -0.004 0.000 0.248 385 I C 2.495 178.630 176.117 0.030 0.000 1.115 385 I CA 1.403 62.745 61.300 0.069 0.000 1.392 385 I CB -1.186 36.900 38.000 0.143 0.000 1.065 385 I HN 0.307 nan 8.210 nan 0.000 0.418 386 L N 0.500 121.757 121.223 0.056 0.000 2.046 386 L HA -0.220 4.117 4.340 -0.004 0.000 0.208 386 L C 2.195 179.036 176.870 -0.049 0.000 1.077 386 L CA 1.252 56.073 54.840 -0.032 0.000 0.747 386 L CB -0.562 41.492 42.059 -0.008 0.000 0.896 386 L HN 0.282 nan 8.230 nan 0.000 0.432 387 N N -0.428 118.262 118.700 -0.017 0.000 2.331 387 N HA -0.105 4.632 4.740 -0.004 0.000 0.180 387 N C 1.712 177.198 175.510 -0.040 0.000 1.019 387 N CA 0.782 53.816 53.050 -0.026 0.000 0.881 387 N CB -0.079 38.403 38.487 -0.009 0.000 0.972 387 N HN 0.132 nan 8.380 nan 0.000 0.435 388 L N 0.809 122.007 121.223 -0.042 0.000 2.109 388 L HA -0.041 4.296 4.340 -0.004 0.000 0.207 388 L C 2.218 179.039 176.870 -0.082 0.000 1.086 388 L CA 1.556 56.359 54.840 -0.062 0.000 0.760 388 L CB -0.999 41.017 42.059 -0.071 0.000 0.910 388 L HN 0.296 nan 8.230 nan 0.000 0.437 389 T N -5.867 108.636 114.554 -0.085 0.000 3.023 389 T HA -0.010 4.337 4.350 -0.004 0.000 0.249 389 T C 0.895 175.538 174.700 -0.096 0.000 1.050 389 T CA 0.639 62.682 62.100 -0.095 0.000 1.088 389 T CB -0.686 68.123 68.868 -0.098 0.000 0.946 389 T HN 0.336 nan 8.240 nan 0.000 0.480 390 T N 1.789 116.283 114.554 -0.100 0.000 3.290 390 T HA -0.126 4.221 4.350 -0.004 0.000 0.422 390 T C -2.045 172.586 174.700 -0.116 0.000 0.771 390 T CA 0.135 62.173 62.100 -0.104 0.000 2.100 390 T CB -2.025 66.795 68.868 -0.080 0.000 1.676 390 T HN 0.519 nan 8.240 nan 0.000 0.613 391 P HA 0.226 nan 4.420 nan 0.000 0.274 391 P C 0.848 178.052 177.300 -0.160 0.000 1.231 391 P CA -0.712 62.312 63.100 -0.126 0.000 0.790 391 P CB 1.131 32.768 31.700 -0.105 0.000 0.951 392 R N 1.075 121.440 120.500 -0.225 0.000 2.075 392 R HA 0.074 4.411 4.340 -0.004 0.000 0.226 392 R C 0.103 176.065 176.300 -0.563 0.000 1.114 392 R CA 0.996 56.831 56.100 -0.443 0.000 0.972 392 R CB -0.032 29.908 30.300 -0.600 0.000 0.869 392 R HN 0.363 nan 8.270 nan 0.000 0.437 393 F N -0.727 119.202 119.950 -0.034 0.000 2.538 393 F HA 0.434 4.959 4.527 -0.004 0.000 0.325 393 F C -0.563 175.246 175.800 0.016 0.000 1.066 393 F CA -1.233 56.746 58.000 -0.034 0.000 0.946 393 F CB 1.653 40.493 39.000 -0.266 0.000 1.199 393 F HN -0.183 nan 8.300 nan 0.000 0.473 394 F N 3.196 123.209 119.950 0.106 0.000 2.569 394 F HA 0.699 5.223 4.527 -0.004 0.000 0.312 394 F C -1.868 173.956 175.800 0.039 0.000 1.109 394 F CA -1.781 56.213 58.000 -0.011 0.000 0.919 394 F CB 1.800 40.774 39.000 -0.044 0.000 1.211 394 F HN 0.266 nan 8.300 nan 0.000 0.446 395 L N 8.254 129.269 121.223 -0.347 0.000 2.490 395 L HA 0.590 4.927 4.340 -0.004 0.000 0.256 395 L C -2.785 173.748 176.870 -0.561 0.000 1.089 395 L CA -1.750 52.858 54.840 -0.387 0.000 0.916 395 L CB 1.192 43.178 42.059 -0.123 0.000 1.188 395 L HN 0.303 nan 8.230 nan 0.000 0.476 396 P HA 0.177 nan 4.420 nan 0.000 0.268 396 P C -1.536 175.766 177.300 0.003 0.000 1.205 396 P CA 0.373 63.178 63.100 -0.492 0.000 0.771 396 P CB 0.362 31.798 31.700 -0.439 0.000 0.858 397 W N 4.051 125.340 121.300 -0.018 0.000 3.047 397 W HA 0.493 5.150 4.660 -0.005 0.000 0.341 397 W C -0.708 175.942 176.519 0.219 0.000 1.225 397 W CA -0.428 56.957 57.345 0.067 0.000 1.150 397 W CB 0.796 30.293 29.460 0.062 0.000 1.470 397 W HN 0.469 nan 8.180 nan 0.000 0.578 398 H N 1.046 119.448 119.070 -1.113 0.000 2.819 398 H HA -0.079 4.475 4.556 -0.004 0.000 0.323 398 H C -0.556 174.467 175.328 -0.508 0.000 1.243 398 H CA 1.780 57.143 56.048 -1.142 0.000 1.163 398 H CB -1.116 27.580 29.762 -1.776 0.000 1.493 398 H HN 1.313 nan 8.280 nan 0.000 0.434 399 G N 0.715 109.389 108.800 -0.211 0.000 2.411 399 G HA2 0.348 4.305 3.960 -0.004 0.000 0.295 399 G HA3 0.348 4.305 3.960 -0.004 0.000 0.295 399 G C -0.857 174.113 174.900 0.117 0.000 1.542 399 G CA -0.532 44.572 45.100 0.007 0.000 0.814 399 G HN 0.206 nan 8.290 nan 0.000 0.557 400 E N -0.646 119.745 120.200 0.318 0.000 2.405 400 E HA 0.305 4.652 4.350 -0.004 0.000 0.253 400 E C 1.475 178.038 176.600 -0.063 0.000 1.257 400 E CA -0.581 55.838 56.400 0.033 0.000 0.960 400 E CB 1.419 31.078 29.700 -0.068 0.000 1.077 400 E HN 0.149 nan 8.360 nan 0.000 0.512 401 V N 1.541 121.394 119.914 -0.100 0.000 2.324 401 V HA -0.328 3.789 4.120 -0.004 0.000 0.250 401 V C 2.358 178.348 176.094 -0.173 0.000 1.060 401 V CA 2.540 64.774 62.300 -0.110 0.000 1.042 401 V CB -0.950 30.816 31.823 -0.094 0.000 0.650 401 V HN 0.650 nan 8.190 nan 0.000 0.450 402 R N -0.142 120.198 120.500 -0.266 0.000 2.092 402 R HA -0.168 4.169 4.340 -0.004 0.000 0.231 402 R C 2.074 178.218 176.300 -0.259 0.000 1.119 402 R CA 2.092 58.008 56.100 -0.306 0.000 0.970 402 R CB -0.860 29.241 30.300 -0.331 0.000 0.864 402 R HN 0.589 nan 8.270 nan 0.000 0.440 403 H N 0.707 119.730 119.070 -0.079 0.000 2.299 403 H HA -0.015 4.538 4.556 -0.004 0.000 0.302 403 H C 0.877 176.203 175.328 -0.004 0.000 1.078 403 H CA 1.007 57.026 56.048 -0.048 0.000 1.323 403 H CB -0.052 29.684 29.762 -0.043 0.000 1.381 403 H HN 0.282 nan 8.280 nan 0.000 0.498 407 F N 2.721 122.715 119.950 0.073 0.000 2.206 407 F HA 0.247 4.771 4.527 -0.004 0.000 0.298 407 F C 2.094 178.098 175.800 0.340 0.000 1.090 407 F CA 1.303 59.437 58.000 0.224 0.000 1.323 407 F CB -0.100 39.045 39.000 0.243 0.000 1.028 407 F HN -0.070 nan 8.300 nan 0.000 0.492 408 K N -0.794 119.860 120.400 0.423 0.000 2.026 408 K HA -0.218 4.099 4.320 -0.004 0.000 0.208 408 K C 2.181 179.074 176.600 0.489 0.000 1.048 408 K CA 1.906 58.421 56.287 0.380 0.000 0.929 408 K CB -0.502 32.112 32.500 0.190 0.000 0.713 408 K HN 0.166 nan 8.250 nan 0.000 0.439 409 W N 1.126 122.560 121.300 0.222 0.000 2.363 409 W HA -0.135 4.522 4.660 -0.005 0.000 0.296 409 W C 1.993 178.617 176.519 0.175 0.000 1.212 409 W CA 0.327 57.770 57.345 0.164 0.000 1.260 409 W CB -1.044 28.492 29.460 0.127 0.000 1.131 409 W HN 0.198 nan 8.180 nan 0.000 0.530 410 L N 1.032 122.534 121.223 0.465 0.000 2.017 410 L HA -0.093 4.245 4.340 -0.004 0.000 0.208 410 L C 2.437 179.485 176.870 0.296 0.000 1.073 410 L CA 2.634 57.682 54.840 0.348 0.000 0.745 410 L CB -1.279 40.993 42.059 0.356 0.000 0.894 410 L HN -0.087 nan 8.230 nan 0.000 0.432 411 A N -1.033 121.994 122.820 0.346 0.000 1.933 411 A HA -0.224 4.093 4.320 -0.004 0.000 0.218 411 A C 2.165 179.831 177.584 0.137 0.000 1.175 411 A CA 1.726 53.861 52.037 0.165 0.000 0.628 411 A CB -0.639 18.402 19.000 0.069 0.000 0.814 411 A HN 0.577 nan 8.150 nan 0.000 0.444 412 E N 0.456 120.776 120.200 0.199 0.000 2.409 412 E HA -0.041 4.306 4.350 -0.004 0.000 0.198 412 E C 1.016 177.673 176.600 0.095 0.000 1.024 412 E CA 0.599 57.086 56.400 0.145 0.000 0.861 412 E CB -0.034 29.771 29.700 0.175 0.000 0.788 412 E HN 0.762 nan 8.360 nan 0.000 0.521 416 R N 2.263 122.751 120.500 -0.020 0.000 2.494 416 R HA 0.421 4.758 4.340 -0.004 0.000 0.284 416 R C -3.188 173.091 176.300 -0.035 0.000 1.525 416 R CA -1.376 54.706 56.100 -0.029 0.000 1.460 416 R CB 0.606 30.881 30.300 -0.042 0.000 1.134 416 R HN 0.254 nan 8.270 nan 0.000 0.592 417 P HA 0.093 nan 4.420 nan 0.000 0.268 417 P C -2.333 174.956 177.300 -0.019 0.000 1.208 417 P CA -0.810 62.289 63.100 -0.002 0.000 0.777 417 P CB 0.041 31.759 31.700 0.030 0.000 0.875 418 P HA 0.016 nan 4.420 nan 0.000 0.269 418 P C 0.882 178.189 177.300 0.012 0.000 1.215 418 P CA -0.065 63.028 63.100 -0.013 0.000 0.780 418 P CB 0.504 32.255 31.700 0.086 0.000 0.898 419 E N 1.893 122.049 120.200 -0.074 0.000 2.085 419 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 419 E C 0.303 176.994 176.600 0.151 0.000 0.994 419 E CA 1.265 57.653 56.400 -0.020 0.000 0.801 419 E CB 0.165 29.763 29.700 -0.170 0.000 0.743 419 E HN 0.247 nan 8.360 nan 0.000 0.453 420 K N -0.326 120.252 120.400 0.296 0.000 2.542 420 K HA 0.234 4.551 4.320 -0.004 0.000 0.259 420 K C -1.780 175.077 176.600 0.428 0.000 0.932 420 K CA -0.453 56.058 56.287 0.375 0.000 0.820 420 K CB 2.260 35.032 32.500 0.453 0.000 1.345 420 K HN -0.140 nan 8.250 nan 0.000 0.432 421 T N 4.000 118.736 114.554 0.303 0.000 2.824 421 T HA 0.471 4.818 4.350 -0.004 0.000 0.282 421 T C -0.603 174.175 174.700 0.129 0.000 0.993 421 T CA -0.625 61.631 62.100 0.260 0.000 0.967 421 T CB 0.696 69.715 68.868 0.252 0.000 0.960 421 T HN 0.346 nan 8.240 nan 0.000 0.441 422 L N 3.268 124.529 121.223 0.064 0.000 2.334 422 L HA 0.593 4.930 4.340 -0.004 0.000 0.273 422 L C -0.357 176.432 176.870 -0.134 0.000 1.013 422 L CA -1.341 53.455 54.840 -0.073 0.000 0.816 422 L CB 1.482 43.382 42.059 -0.265 0.000 1.278 422 L HN 0.414 nan 8.230 nan 0.000 0.431 423 I N 2.315 122.829 120.570 -0.092 0.000 2.291 423 I HA 0.212 4.379 4.170 -0.004 0.000 0.292 423 I C 0.924 177.006 176.117 -0.058 0.000 1.064 423 I CA -0.010 61.239 61.300 -0.085 0.000 1.269 423 I CB 0.467 38.438 38.000 -0.049 0.000 1.418 423 I HN 0.605 nan 8.210 nan 0.000 0.485 424 G N 5.938 114.681 108.800 -0.096 0.000 2.491 424 G HA2 0.345 4.303 3.960 -0.004 0.000 0.242 424 G HA3 0.345 4.303 3.960 -0.004 0.000 0.242 424 G C -0.208 174.735 174.900 0.072 0.000 1.266 424 G CA -0.281 44.808 45.100 -0.018 0.000 0.844 424 G HN 0.666 nan 8.290 nan 0.000 0.571 425 E N 0.486 120.770 120.200 0.141 0.000 2.312 425 E HA 0.192 4.539 4.350 -0.004 0.000 0.267 425 E C -0.696 175.873 176.600 -0.052 0.000 0.894 425 E CA -1.024 55.386 56.400 0.017 0.000 0.773 425 E CB 1.568 31.247 29.700 -0.036 0.000 1.241 425 E HN 0.363 nan 8.360 nan 0.000 0.432 426 N N 0.622 119.252 118.700 -0.115 0.000 2.513 426 N HA 0.191 4.929 4.740 -0.004 0.000 0.268 426 N C 0.850 176.013 175.510 -0.579 0.000 1.180 426 N CA 1.165 54.102 53.050 -0.190 0.000 0.948 426 N CB 1.177 39.625 38.487 -0.066 0.000 1.083 426 N HN 0.864 nan 8.380 nan 0.000 0.455 427 G N -0.144 108.365 108.800 -0.486 0.000 2.225 427 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.254 427 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.254 427 G C 0.274 174.907 174.900 -0.444 0.000 0.988 427 G CA 0.310 45.044 45.100 -0.610 0.000 0.625 427 G HN 0.909 nan 8.290 nan 0.000 0.527 428 A N -0.259 122.305 122.820 -0.426 0.000 2.351 428 A HA 0.708 5.026 4.320 -0.004 0.000 0.257 428 A C 0.259 177.490 177.584 -0.589 0.000 1.087 428 A CA 0.336 52.072 52.037 -0.503 0.000 0.798 428 A CB 1.225 19.872 19.000 -0.589 0.000 1.033 428 A HN 1.148 nan 8.150 nan 0.000 0.488 429 V N 2.663 122.199 119.914 -0.631 0.000 2.334 429 V HA 0.307 4.424 4.120 -0.004 0.000 0.281 429 V C -1.237 174.494 176.094 -0.605 0.000 1.016 429 V CA -0.237 61.768 62.300 -0.490 0.000 0.832 429 V CB 0.236 31.884 31.823 -0.293 0.000 0.999 429 V HN 0.708 nan 8.190 nan 0.000 0.439 430 Y N 3.562 123.763 120.300 -0.165 0.000 2.330 430 Y HA 0.584 5.132 4.550 -0.003 0.000 0.336 430 Y C 0.514 176.378 175.900 -0.062 0.000 1.036 430 Y CA -0.637 57.366 58.100 -0.161 0.000 1.125 430 Y CB 1.259 39.647 38.460 -0.120 0.000 1.194 430 Y HN 0.494 nan 8.280 nan 0.000 0.469 431 R N 3.812 124.336 120.500 0.040 0.000 2.338 431 R HA 0.590 4.928 4.340 -0.004 0.000 0.317 431 R C -1.921 174.472 176.300 0.157 0.000 0.968 431 R CA -0.861 55.259 56.100 0.034 0.000 0.849 431 R CB 0.749 30.957 30.300 -0.154 0.000 1.128 431 R HN 0.730 nan 8.270 nan 0.000 0.448 432 L N 4.549 125.912 121.223 0.234 0.000 2.333 432 L HA 0.492 4.830 4.340 -0.004 0.000 0.280 432 L C -0.554 176.444 176.870 0.213 0.000 1.004 432 L CA 0.020 54.999 54.840 0.232 0.000 0.820 432 L CB 1.944 44.134 42.059 0.218 0.000 1.247 432 L HN 0.888 nan 8.230 nan 0.000 0.416 433 T N 0.676 115.329 114.554 0.166 0.000 2.807 433 T HA 0.505 4.853 4.350 -0.004 0.000 0.277 433 T C 0.989 175.806 174.700 0.195 0.000 1.006 433 T CA -0.692 61.518 62.100 0.184 0.000 1.006 433 T CB 1.078 70.034 68.868 0.147 0.000 1.274 433 T HN 0.589 nan 8.240 nan 0.000 0.569 434 R N 0.308 120.913 120.500 0.175 0.000 2.189 434 R HA 0.096 4.434 4.340 -0.004 0.000 0.218 434 R C 1.480 177.913 176.300 0.221 0.000 1.074 434 R CA 1.018 57.221 56.100 0.171 0.000 0.991 434 R CB -0.005 30.364 30.300 0.115 0.000 0.883 434 R HN 0.627 nan 8.270 nan 0.000 0.457 435 E N -0.055 120.284 120.200 0.231 0.000 2.514 435 E HA 0.050 4.398 4.350 -0.004 0.000 0.215 435 E C 0.318 177.144 176.600 0.376 0.000 0.946 435 E CA 0.474 57.034 56.400 0.267 0.000 1.038 435 E CB 1.301 31.098 29.700 0.161 0.000 1.069 435 E HN 0.271 nan 8.360 nan 0.000 0.503 436 T N -1.421 113.280 114.554 0.246 0.000 2.883 436 T HA 0.665 5.012 4.350 -0.004 0.000 0.296 436 T C -1.130 173.411 174.700 -0.265 0.000 1.117 436 T CA -0.849 61.276 62.100 0.041 0.000 1.006 436 T CB 2.197 71.086 68.868 0.036 0.000 1.191 436 T HN -0.050 nan 8.240 nan 0.000 0.508 437 F N 1.486 121.038 119.950 -0.664 0.000 2.722 437 F HA 0.564 5.089 4.527 -0.003 0.000 0.336 437 F C -1.456 174.156 175.800 -0.313 0.000 1.216 437 F CA -0.858 56.756 58.000 -0.644 0.000 1.065 437 F CB 1.333 39.549 39.000 -1.306 0.000 1.325 437 F HN 1.052 nan 8.300 nan 0.000 0.524 438 E N 4.042 123.984 120.200 -0.431 0.000 2.388 438 E HA 0.272 4.620 4.350 -0.004 0.000 0.280 438 E C -1.983 174.467 176.600 -0.250 0.000 1.019 438 E CA -1.269 54.916 56.400 -0.359 0.000 0.806 438 E CB 2.156 31.737 29.700 -0.198 0.000 1.246 438 E HN 0.556 nan 8.360 nan 0.000 0.443 439 K N 1.588 121.861 120.400 -0.213 0.000 2.339 439 K HA 0.186 4.504 4.320 -0.004 0.000 0.286 439 K C 0.458 176.895 176.600 -0.271 0.000 1.050 439 K CA 0.080 56.156 56.287 -0.352 0.000 0.956 439 K CB 1.005 33.301 32.500 -0.341 0.000 0.990 439 K HN 0.524 nan 8.250 nan 0.000 0.475 440 V N 0.573 120.317 119.914 -0.283 0.000 3.432 440 V HA 0.494 4.611 4.120 -0.004 0.000 0.298 440 V C 0.345 176.331 176.094 -0.180 0.000 1.464 440 V CA 0.486 62.666 62.300 -0.199 0.000 1.046 440 V CB 0.079 31.795 31.823 -0.179 0.000 0.887 440 V HN 0.861 nan 8.190 nan 0.000 0.441 441 G N -0.387 108.278 108.800 -0.225 0.000 2.341 441 G HA2 0.552 4.510 3.960 -0.004 0.000 0.299 441 G HA3 0.552 4.510 3.960 -0.004 0.000 0.299 441 G C -1.885 172.894 174.900 -0.203 0.000 1.274 441 G CA -0.440 44.558 45.100 -0.170 0.000 0.853 441 G HN 0.255 nan 8.290 nan 0.000 0.493 442 E N -1.689 118.435 120.200 -0.127 0.000 2.433 442 E HA 0.632 4.979 4.350 -0.004 0.000 0.278 442 E C -1.042 175.543 176.600 -0.025 0.000 0.976 442 E CA -0.991 55.343 56.400 -0.111 0.000 0.793 442 E CB 3.093 32.760 29.700 -0.055 0.000 1.311 442 E HN 0.996 nan 8.360 nan 0.000 0.460 443 V N -2.294 117.631 119.914 0.018 0.000 3.078 443 V HA 0.583 4.701 4.120 -0.004 0.000 0.311 443 V C -2.834 173.366 176.094 0.177 0.000 1.138 443 V CA -2.774 59.589 62.300 0.105 0.000 1.007 443 V CB 1.386 33.291 31.823 0.135 0.000 1.045 443 V HN 0.454 nan 8.190 nan 0.000 0.432 444 P HA 0.222 nan 4.420 nan 0.000 0.262 444 P C -0.818 176.567 177.300 0.141 0.000 1.182 444 P CA 0.826 63.981 63.100 0.091 0.000 0.761 444 P CB -0.128 31.604 31.700 0.053 0.000 0.795 445 H N 0.987 120.054 119.070 -0.004 0.000 2.990 445 H HA 0.818 5.371 4.556 -0.004 0.000 0.343 445 H C -0.135 175.184 175.328 -0.015 0.000 1.270 445 H CA -0.844 55.196 56.048 -0.014 0.000 1.118 445 H CB 1.493 31.236 29.762 -0.032 0.000 1.861 445 H HN 0.646 nan 8.280 nan 0.000 0.544 446 G N -0.427 108.390 108.800 0.029 0.000 2.373 446 G HA2 0.331 4.289 3.960 -0.004 0.000 0.250 446 G HA3 0.331 4.289 3.960 -0.004 0.000 0.250 446 G C -1.787 173.086 174.900 -0.045 0.000 1.304 446 G CA -0.003 45.072 45.100 -0.042 0.000 0.948 446 G HN 0.962 nan 8.290 nan 0.000 0.474 447 V N -0.286 119.567 119.914 -0.102 0.000 3.102 447 V HA 0.922 5.040 4.120 -0.004 0.000 0.312 447 V C -1.130 174.802 176.094 -0.269 0.000 1.135 447 V CA -0.953 61.213 62.300 -0.224 0.000 1.022 447 V CB 1.845 33.449 31.823 -0.366 0.000 1.056 447 V HN 0.894 nan 8.190 nan 0.000 0.436 448 L N 4.065 125.076 121.223 -0.354 0.000 2.386 448 L HA 0.576 4.913 4.340 -0.004 0.000 0.271 448 L C -1.597 175.024 176.870 -0.415 0.000 0.993 448 L CA -0.578 54.114 54.840 -0.247 0.000 0.819 448 L CB 2.210 44.189 42.059 -0.132 0.000 1.294 448 L HN 0.642 nan 8.230 nan 0.000 0.414 449 Y N 1.959 122.215 120.300 -0.074 0.000 2.323 449 Y HA 0.525 5.072 4.550 -0.005 0.000 0.331 449 Y C 0.063 175.902 175.900 -0.101 0.000 1.092 449 Y CA -0.717 57.336 58.100 -0.078 0.000 1.150 449 Y CB 1.610 40.042 38.460 -0.048 0.000 1.200 449 Y HN 0.117 nan 8.280 nan 0.000 0.472 450 V N 3.900 123.803 119.914 -0.018 0.000 2.487 450 V HA 0.424 4.541 4.120 -0.004 0.000 0.298 450 V C -0.784 175.309 176.094 -0.000 0.000 1.028 450 V CA -0.788 61.466 62.300 -0.078 0.000 0.860 450 V CB 1.529 33.168 31.823 -0.307 0.000 0.991 450 V HN 0.874 nan 8.190 nan 0.000 0.427 451 D N 2.764 123.176 120.400 0.021 0.000 2.714 451 D HA 0.493 5.130 4.640 -0.004 0.000 0.278 451 D C 1.320 177.644 176.300 0.040 0.000 1.102 451 D CA 0.058 54.080 54.000 0.035 0.000 1.108 451 D CB 1.065 41.881 40.800 0.028 0.000 1.444 451 D HN 0.461 nan 8.370 nan 0.000 0.568 452 G N -0.421 108.398 108.800 0.031 0.000 2.513 452 G HA2 -0.227 3.730 3.960 -0.004 0.000 0.219 452 G HA3 -0.227 3.730 3.960 -0.004 0.000 0.219 452 G C 1.261 176.174 174.900 0.022 0.000 1.160 452 G CA 0.631 45.745 45.100 0.023 0.000 0.767 452 G HN 0.445 nan 8.290 nan 0.000 0.571 453 L N 1.619 122.854 121.223 0.019 0.000 2.798 453 L HA 0.307 4.644 4.340 -0.004 0.000 0.254 453 L C 1.467 178.357 176.870 0.034 0.000 1.176 453 L CA 0.167 55.019 54.840 0.019 0.000 0.991 453 L CB -1.220 40.847 42.059 0.012 0.000 1.225 453 L HN 0.516 nan 8.230 nan 0.000 0.420 454 G N -0.623 108.208 108.800 0.053 0.000 2.728 454 G HA2 -0.206 3.751 3.960 -0.004 0.000 0.294 454 G HA3 -0.206 3.751 3.960 -0.004 0.000 0.294 454 G C -0.577 174.359 174.900 0.059 0.000 1.342 454 G CA -0.433 44.718 45.100 0.084 0.000 0.866 454 G HN 0.045 nan 8.290 nan 0.000 0.534 455 V N 0.723 120.677 119.914 0.066 0.000 2.649 455 V HA 0.601 4.719 4.120 -0.004 0.000 0.292 455 V C 1.743 177.853 176.094 0.026 0.000 1.055 455 V CA 2.037 64.339 62.300 0.003 0.000 1.023 455 V CB 0.780 32.600 31.823 -0.004 0.000 0.992 455 V HN 3.068 nan 8.190 nan 0.000 0.480 456 G N 4.545 113.362 108.800 0.028 0.000 2.234 456 G HA2 -0.323 3.634 3.960 -0.004 0.000 0.260 456 G HA3 -0.323 3.634 3.960 -0.004 0.000 0.260 456 G C 0.721 175.647 174.900 0.042 0.000 0.987 456 G CA 0.902 46.031 45.100 0.047 0.000 0.625 456 G HN 1.064 nan 8.290 nan 0.000 0.532 457 D N -0.047 120.374 120.400 0.035 0.000 2.271 457 D HA -0.047 4.590 4.640 -0.004 0.000 0.207 457 D C 1.019 177.326 176.300 0.011 0.000 0.983 457 D CA 0.961 54.973 54.000 0.021 0.000 0.878 457 D CB 0.001 40.812 40.800 0.019 0.000 0.920 457 D HN 0.399 nan 8.370 nan 0.000 0.479 458 I N 0.323 120.908 120.570 0.026 0.000 2.474 458 I HA 0.252 4.419 4.170 -0.004 0.000 0.294 458 I C 0.387 176.499 176.117 -0.007 0.000 1.005 458 I CA -0.440 60.848 61.300 -0.019 0.000 1.113 458 I CB 1.492 39.472 38.000 -0.033 0.000 1.289 458 I HN -0.080 nan 8.210 nan 0.000 0.436 459 T N 0.530 115.031 114.554 -0.087 0.000 2.907 459 T HA 0.375 4.723 4.350 -0.004 0.000 0.290 459 T C 0.766 175.366 174.700 -0.166 0.000 1.066 459 T CA -0.633 61.438 62.100 -0.048 0.000 1.012 459 T CB 2.241 71.102 68.868 -0.012 0.000 1.184 459 T HN 0.648 nan 8.240 nan 0.000 0.522 460 E N 0.068 120.235 120.200 -0.055 0.000 2.110 460 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 460 E C 1.398 177.951 176.600 -0.078 0.000 0.988 460 E CA 1.453 57.813 56.400 -0.066 0.000 0.804 460 E CB 0.012 29.733 29.700 0.035 0.000 0.745 460 E HN 0.696 nan 8.360 nan 0.000 0.458 461 E N 0.778 120.946 120.200 -0.053 0.000 2.028 461 E HA -0.137 4.210 4.350 -0.004 0.000 0.191 461 E C 2.070 178.635 176.600 -0.058 0.000 0.988 461 E CA 1.086 57.460 56.400 -0.044 0.000 0.799 461 E CB -0.262 29.420 29.700 -0.031 0.000 0.755 461 E HN 0.347 nan 8.360 nan 0.000 0.447 462 I N 0.225 120.750 120.570 -0.076 0.000 2.194 462 I HA -0.275 3.893 4.170 -0.004 0.000 0.246 462 I C 1.853 177.908 176.117 -0.103 0.000 1.093 462 I CA 0.748 61.998 61.300 -0.083 0.000 1.355 462 I CB -0.186 37.758 38.000 -0.092 0.000 1.046 462 I HN 0.121 nan 8.210 nan 0.000 0.413 463 L N 0.606 121.735 121.223 -0.156 0.000 2.056 463 L HA -0.119 4.218 4.340 -0.004 0.000 0.207 463 L C 2.674 179.490 176.870 -0.090 0.000 1.078 463 L CA 2.049 56.788 54.840 -0.168 0.000 0.749 463 L CB -1.145 40.742 42.059 -0.288 0.000 0.901 463 L HN 0.179 nan 8.230 nan 0.000 0.433 464 A N -0.853 121.927 122.820 -0.067 0.000 1.902 464 A HA -0.207 4.110 4.320 -0.004 0.000 0.217 464 A C 2.025 179.617 177.584 0.015 0.000 1.181 464 A CA 1.863 53.884 52.037 -0.026 0.000 0.623 464 A CB -0.592 18.394 19.000 -0.023 0.000 0.818 464 A HN 0.405 nan 8.150 nan 0.000 0.443 465 D N -0.551 119.854 120.400 0.007 0.000 2.144 465 D HA -0.098 4.540 4.640 -0.004 0.000 0.200 465 D C 2.165 178.475 176.300 0.016 0.000 0.978 465 D CA 0.914 54.933 54.000 0.031 0.000 0.833 465 D CB -0.330 40.465 40.800 -0.008 0.000 0.961 465 D HN 0.429 nan 8.370 nan 0.000 0.470 466 R N 0.400 120.891 120.500 -0.015 0.000 2.096 466 R HA -0.004 4.333 4.340 -0.004 0.000 0.235 466 R C 2.376 178.676 176.300 0.000 0.000 1.127 466 R CA 0.821 56.908 56.100 -0.022 0.000 0.968 466 R CB 0.034 30.307 30.300 -0.045 0.000 0.861 466 R HN 0.158 nan 8.270 nan 0.000 0.440 467 R N -0.650 119.858 120.500 0.015 0.000 2.073 467 R HA -0.022 4.315 4.340 -0.004 0.000 0.229 467 R C 1.314 177.666 176.300 0.088 0.000 1.120 467 R CA 0.545 56.664 56.100 0.031 0.000 0.967 467 R CB -0.383 29.925 30.300 0.014 0.000 0.862 467 R HN 0.387 nan 8.270 nan 0.000 0.436 471 E N 0.006 120.235 120.200 0.048 0.000 2.251 471 E HA 0.074 4.421 4.350 -0.004 0.000 0.194 471 E C 1.046 177.693 176.600 0.077 0.000 0.964 471 E CA 0.757 57.191 56.400 0.058 0.000 0.868 471 E CB 0.241 29.977 29.700 0.060 0.000 0.828 471 E HN 0.493 nan 8.360 nan 0.000 0.481 472 E N -0.067 120.188 120.200 0.092 0.000 2.465 472 E HA 0.180 4.527 4.350 -0.004 0.000 0.209 472 E C 0.880 177.518 176.600 0.063 0.000 0.951 472 E CA 0.569 57.029 56.400 0.099 0.000 0.997 472 E CB 1.516 31.301 29.700 0.141 0.000 1.025 472 E HN 0.200 nan 8.360 nan 0.000 0.500 473 G N 1.552 110.357 108.800 0.008 0.000 2.627 473 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.214 473 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.214 473 G C -1.237 173.580 174.900 -0.137 0.000 1.331 473 G CA -0.267 44.827 45.100 -0.010 0.000 0.891 473 G HN 0.134 nan 8.290 nan 0.000 0.539 474 L N -1.140 120.001 121.223 -0.136 0.000 2.422 474 L HA 0.830 5.167 4.340 -0.004 0.000 0.264 474 L C -0.647 176.094 176.870 -0.215 0.000 0.984 474 L CA -0.848 53.880 54.840 -0.187 0.000 0.819 474 L CB 2.420 44.411 42.059 -0.113 0.000 1.330 474 L HN 1.021 nan 8.230 nan 0.000 0.410 475 V N 5.395 125.164 119.914 -0.242 0.000 2.419 475 V HA 0.431 4.549 4.120 -0.004 0.000 0.287 475 V C -0.641 175.389 176.094 -0.107 0.000 1.017 475 V CA -0.611 61.570 62.300 -0.198 0.000 0.844 475 V CB 1.705 33.346 31.823 -0.303 0.000 1.011 475 V HN 0.525 nan 8.190 nan 0.000 0.429 476 V N 6.669 126.546 119.914 -0.063 0.000 2.364 476 V HA 0.458 4.575 4.120 -0.004 0.000 0.272 476 V C 0.029 176.109 176.094 -0.024 0.000 1.036 476 V CA -0.224 62.051 62.300 -0.041 0.000 0.880 476 V CB 1.521 33.324 31.823 -0.034 0.000 0.991 476 V HN 0.676 nan 8.190 nan 0.000 0.460 477 I N 4.451 125.010 120.570 -0.018 0.000 2.330 477 I HA 0.256 4.423 4.170 -0.004 0.000 0.286 477 I C 0.303 176.414 176.117 -0.009 0.000 1.025 477 I CA -0.042 61.252 61.300 -0.009 0.000 1.197 477 I CB 1.370 39.368 38.000 -0.003 0.000 1.358 477 I HN 0.500 nan 8.210 nan 0.000 0.467 478 T N 5.975 120.524 114.554 -0.008 0.000 2.723 478 T HA 0.533 4.880 4.350 -0.004 0.000 0.297 478 T C 0.134 174.830 174.700 -0.006 0.000 0.925 478 T CA -0.421 61.674 62.100 -0.009 0.000 1.030 478 T CB 0.775 69.638 68.868 -0.008 0.000 0.905 478 T HN 0.636 nan 8.240 nan 0.000 0.502 479 A N 4.056 126.872 122.820 -0.006 0.000 2.330 479 A HA 0.699 5.016 4.320 -0.004 0.000 0.313 479 A C -0.868 176.713 177.584 -0.005 0.000 1.124 479 A CA -0.749 51.286 52.037 -0.004 0.000 0.774 479 A CB 0.534 19.533 19.000 -0.002 0.000 1.198 479 A HN 0.618 nan 8.150 nan 0.000 0.465 480 L N 2.557 123.778 121.223 -0.005 0.000 2.264 480 L HA 0.518 4.856 4.340 -0.004 0.000 0.287 480 L C 0.755 177.623 176.870 -0.003 0.000 1.039 480 L CA -0.210 54.628 54.840 -0.004 0.000 0.829 480 L CB 0.829 42.885 42.059 -0.005 0.000 1.211 480 L HN 0.751 nan 8.230 nan 0.000 0.427 481 A N 2.969 125.787 122.820 -0.003 0.000 2.437 481 A HA 0.718 5.035 4.320 -0.004 0.000 0.303 481 A C 0.636 178.219 177.584 -0.002 0.000 1.324 481 A CA 0.407 52.443 52.037 -0.002 0.000 0.983 481 A CB -0.422 18.578 19.000 -0.000 0.000 1.142 481 A HN 0.766 nan 8.150 nan 0.000 0.541 482 G N 0.555 109.354 108.800 -0.002 0.000 2.782 482 G HA2 0.454 4.412 3.960 -0.004 0.000 0.304 482 G HA3 0.454 4.412 3.960 -0.004 0.000 0.304 482 G C 0.083 174.982 174.900 -0.002 0.000 1.315 482 G CA -0.441 44.657 45.100 -0.002 0.000 0.791 482 G HN 0.441 nan 8.290 nan 0.000 0.519 483 E N -0.835 119.364 120.200 -0.003 0.000 2.358 483 E HA -0.001 4.346 4.350 -0.004 0.000 0.195 483 E C -0.308 176.290 176.600 -0.003 0.000 1.010 483 E CA 0.607 57.005 56.400 -0.003 0.000 0.856 483 E CB 0.399 30.098 29.700 -0.002 0.000 0.795 483 E HN 0.296 nan 8.360 nan 0.000 0.504 484 D N 0.826 121.224 120.400 -0.003 0.000 2.502 484 D HA 0.171 4.809 4.640 -0.004 0.000 0.301 484 D C -2.638 173.660 176.300 -0.004 0.000 1.202 484 D CA -2.403 51.595 54.000 -0.004 0.000 0.878 484 D CB 0.570 41.368 40.800 -0.004 0.000 1.062 484 D HN -0.195 nan 8.370 nan 0.000 0.499 485 P HA 0.016 nan 4.420 nan 0.000 0.266 485 P C -0.851 176.445 177.300 -0.005 0.000 1.186 485 P CA -0.132 62.965 63.100 -0.005 0.000 0.767 485 P CB 0.869 32.566 31.700 -0.005 0.000 0.820 486 V N 3.251 123.162 119.914 -0.005 0.000 2.760 486 V HA 0.430 4.547 4.120 -0.004 0.000 0.309 486 V C -0.399 175.691 176.094 -0.006 0.000 1.077 486 V CA -0.537 61.760 62.300 -0.006 0.000 0.910 486 V CB 2.570 34.390 31.823 -0.005 0.000 1.008 486 V HN 0.188 nan 8.190 nan 0.000 0.424 487 V N 3.784 123.694 119.914 -0.007 0.000 2.623 487 V HA 0.541 4.658 4.120 -0.004 0.000 0.304 487 V C -0.603 175.488 176.094 -0.005 0.000 1.054 487 V CA -0.542 61.754 62.300 -0.007 0.000 0.882 487 V CB 2.042 33.859 31.823 -0.010 0.000 1.002 487 V HN 0.939 nan 8.190 nan 0.000 0.424 488 E N 2.926 123.124 120.200 -0.004 0.000 2.248 488 E HA 0.723 5.070 4.350 -0.004 0.000 0.267 488 E C -1.597 175.004 176.600 0.001 0.000 0.877 488 E CA -0.657 55.743 56.400 -0.001 0.000 0.759 488 E CB 2.958 32.657 29.700 -0.001 0.000 1.182 488 E HN 0.436 nan 8.360 nan 0.000 0.418 489 V N 3.006 122.925 119.914 0.008 0.000 2.540 489 V HA 0.501 4.619 4.120 -0.004 0.000 0.302 489 V C -0.536 175.572 176.094 0.022 0.000 1.035 489 V CA -0.764 61.544 62.300 0.013 0.000 0.873 489 V CB 1.804 33.641 31.823 0.023 0.000 0.992 489 V HN 0.438 nan 8.190 nan 0.000 0.428 490 V N 3.987 123.912 119.914 0.018 0.000 3.078 490 V HA 0.969 5.086 4.120 -0.004 0.000 0.311 490 V C -0.407 175.705 176.094 0.030 0.000 1.138 490 V CA 0.132 62.448 62.300 0.026 0.000 1.007 490 V CB 2.818 34.648 31.823 0.013 0.000 1.045 490 V HN 1.159 nan 8.190 nan 0.000 0.432 491 S N 5.311 121.045 115.700 0.056 0.000 2.651 491 S HA 0.838 5.306 4.470 -0.004 0.000 0.279 491 S C -1.276 173.367 174.600 0.071 0.000 1.148 491 S CA -1.030 57.212 58.200 0.070 0.000 0.837 491 S CB 2.459 65.780 63.200 0.201 0.000 1.138 491 S HN 0.850 nan 8.310 nan 0.000 0.478 492 R N -0.381 120.160 120.500 0.068 0.000 2.566 492 R HA 0.534 4.871 4.340 -0.004 0.000 0.271 492 R C 0.346 176.690 176.300 0.073 0.000 1.071 492 R CA -0.203 55.931 56.100 0.056 0.000 0.915 492 R CB 1.367 31.677 30.300 0.016 0.000 1.228 492 R HN 1.702 nan 8.270 nan 0.000 0.449 493 G N 1.575 110.422 108.800 0.077 0.000 2.179 493 G HA2 -0.303 3.654 3.960 -0.004 0.000 0.257 493 G HA3 -0.303 3.654 3.960 -0.004 0.000 0.257 493 G C -0.419 174.580 174.900 0.166 0.000 1.010 493 G CA 0.580 45.727 45.100 0.080 0.000 0.736 493 G HN 0.425 nan 8.290 nan 0.000 0.513 494 F N 0.614 120.553 119.950 -0.018 0.000 2.450 494 F HA 0.659 5.184 4.527 -0.004 0.000 0.332 494 F C 0.637 176.429 175.800 -0.013 0.000 1.093 494 F CA -1.960 56.030 58.000 -0.016 0.000 1.003 494 F CB 1.692 40.683 39.000 -0.016 0.000 1.151 494 F HN 0.037 nan 8.300 nan 0.000 0.474 495 V N 7.548 127.247 119.914 -0.358 0.000 2.644 495 V HA -0.114 4.004 4.120 -0.004 0.000 0.305 495 V C 1.535 177.325 176.094 -0.507 0.000 1.053 495 V CA 0.212 62.261 62.300 -0.419 0.000 1.186 495 V CB 0.372 31.958 31.823 -0.395 0.000 0.895 495 V HN 0.733 nan 8.190 nan 0.000 0.490 496 K N 4.231 124.477 120.400 -0.257 0.000 2.089 496 K HA -0.249 4.069 4.320 -0.004 0.000 0.210 496 K C 2.137 178.605 176.600 -0.221 0.000 1.048 496 K CA 1.814 57.988 56.287 -0.189 0.000 0.926 496 K CB -0.608 31.826 32.500 -0.111 0.000 0.714 496 K HN 0.854 nan 8.250 nan 0.000 0.448 497 A N 0.773 123.451 122.820 -0.236 0.000 1.883 497 A HA -0.137 4.181 4.320 -0.004 0.000 0.217 497 A C 2.512 179.946 177.584 -0.249 0.000 1.186 497 A CA 2.358 54.276 52.037 -0.198 0.000 0.624 497 A CB -1.148 17.747 19.000 -0.174 0.000 0.822 497 A HN 0.425 nan 8.150 nan 0.000 0.444 498 G N -1.003 107.499 108.800 -0.498 0.000 2.422 498 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.218 498 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.218 498 G C 1.391 176.147 174.900 -0.241 0.000 1.140 498 G CA 0.951 45.739 45.100 -0.521 0.000 0.775 498 G HN 0.671 nan 8.290 nan 0.000 0.545 499 E N 0.437 120.437 120.200 -0.333 0.000 2.267 499 E HA -0.111 4.236 4.350 -0.004 0.000 0.197 499 E C 2.228 178.832 176.600 0.007 0.000 0.998 499 E CA 0.432 56.803 56.400 -0.048 0.000 0.830 499 E CB -0.022 29.634 29.700 -0.073 0.000 0.751 499 E HN 0.411 nan 8.360 nan 0.000 0.491 500 R N -0.415 120.070 120.500 -0.025 0.000 2.317 500 R HA 0.142 4.480 4.340 -0.004 0.000 0.208 500 R C 1.401 177.734 176.300 0.055 0.000 0.914 500 R CA 0.030 56.136 56.100 0.009 0.000 1.060 500 R CB 0.382 30.674 30.300 -0.013 0.000 1.015 500 R HN 0.200 nan 8.270 nan 0.000 0.498 501 L N 0.451 121.735 121.223 0.101 0.000 2.728 501 L HA 0.181 4.518 4.340 -0.004 0.000 0.238 501 L C 1.460 178.460 176.870 0.216 0.000 1.143 501 L CA -0.025 54.934 54.840 0.198 0.000 0.937 501 L CB 0.152 42.381 42.059 0.284 0.000 1.225 501 L HN 0.134 nan 8.230 nan 0.000 0.507 502 L N -0.024 121.295 121.223 0.159 0.000 2.201 502 L HA -0.042 4.295 4.340 -0.004 0.000 0.212 502 L C 2.556 179.466 176.870 0.067 0.000 1.105 502 L CA 1.251 56.168 54.840 0.129 0.000 0.775 502 L CB -0.754 41.375 42.059 0.117 0.000 0.913 502 L HN 0.371 nan 8.230 nan 0.000 0.440 503 G N -0.056 108.775 108.800 0.052 0.000 2.408 503 G HA2 -0.292 3.665 3.960 -0.004 0.000 0.217 503 G HA3 -0.292 3.665 3.960 -0.004 0.000 0.217 503 G C 1.486 176.378 174.900 -0.014 0.000 1.150 503 G CA 0.676 45.786 45.100 0.018 0.000 0.776 503 G HN 0.305 nan 8.290 nan 0.000 0.542 504 E N 0.297 120.488 120.200 -0.015 0.000 2.208 504 E HA -0.033 4.314 4.350 -0.004 0.000 0.193 504 E C 2.516 178.978 176.600 -0.231 0.000 0.988 504 E CA 0.596 56.917 56.400 -0.131 0.000 0.828 504 E CB -0.257 29.363 29.700 -0.133 0.000 0.763 504 E HN 0.213 nan 8.360 nan 0.000 0.478 505 V N 0.898 120.751 119.914 -0.102 0.000 2.270 505 V HA -0.212 3.906 4.120 -0.004 0.000 0.245 505 V C 2.630 178.681 176.094 -0.072 0.000 1.043 505 V CA 2.093 64.344 62.300 -0.081 0.000 1.014 505 V CB -0.648 31.205 31.823 0.050 0.000 0.645 505 V HN 0.322 nan 8.190 nan 0.000 0.447 506 R N 0.343 120.821 120.500 -0.035 0.000 2.119 506 R HA -0.194 4.143 4.340 -0.004 0.000 0.246 506 R C 1.767 178.039 176.300 -0.047 0.000 1.146 506 R CA 1.360 57.442 56.100 -0.029 0.000 0.962 506 R CB -0.175 30.116 30.300 -0.014 0.000 0.863 506 R HN 0.412 nan 8.270 nan 0.000 0.442 510 L N 0.323 121.530 121.223 -0.026 0.000 2.017 510 L HA -0.148 4.190 4.340 -0.004 0.000 0.208 510 L C 2.519 179.378 176.870 -0.017 0.000 1.073 510 L CA 2.375 57.203 54.840 -0.020 0.000 0.745 510 L CB -0.066 41.979 42.059 -0.023 0.000 0.894 510 L HN 0.632 nan 8.230 nan 0.000 0.432 511 E N 0.173 120.360 120.200 -0.023 0.000 2.077 511 E HA -0.213 4.134 4.350 -0.004 0.000 0.193 511 E C 1.973 178.568 176.600 -0.009 0.000 0.989 511 E CA 1.641 58.030 56.400 -0.018 0.000 0.800 511 E CB -0.109 29.576 29.700 -0.026 0.000 0.746 511 E HN 0.445 nan 8.360 nan 0.000 0.452 512 A N 0.325 123.141 122.820 -0.006 0.000 1.898 512 A HA -0.103 4.214 4.320 -0.004 0.000 0.216 512 A C 2.192 179.781 177.584 0.009 0.000 1.181 512 A CA 1.435 53.476 52.037 0.007 0.000 0.620 512 A CB -0.800 18.210 19.000 0.016 0.000 0.819 512 A HN 0.375 nan 8.150 nan 0.000 0.442 513 L N 0.018 121.243 121.223 0.004 0.000 2.017 513 L HA -0.153 4.184 4.340 -0.004 0.000 0.208 513 L C 2.218 179.090 176.870 0.002 0.000 1.073 513 L CA 2.307 57.150 54.840 0.004 0.000 0.745 513 L CB -0.560 41.499 42.059 -0.000 0.000 0.894 513 L HN 0.357 nan 8.230 nan 0.000 0.432 514 K N -0.652 119.747 120.400 -0.001 0.000 2.026 514 K HA -0.179 4.138 4.320 -0.004 0.000 0.208 514 K C 2.087 178.687 176.600 0.000 0.000 1.048 514 K CA 1.380 57.666 56.287 -0.002 0.000 0.929 514 K CB -0.484 32.013 32.500 -0.005 0.000 0.713 514 K HN 0.406 nan 8.250 nan 0.000 0.439 515 N N 1.011 119.711 118.700 0.001 0.000 2.166 515 N HA -0.127 4.611 4.740 -0.004 0.000 0.186 515 N C 1.898 177.411 175.510 0.006 0.000 1.019 515 N CA 1.514 54.566 53.050 0.003 0.000 0.856 515 N CB -0.179 38.310 38.487 0.004 0.000 0.993 515 N HN 0.248 nan 8.380 nan 0.000 0.426 516 G N 0.924 109.729 108.800 0.009 0.000 2.421 516 G HA2 -0.163 3.795 3.960 -0.004 0.000 0.216 516 G HA3 -0.163 3.795 3.960 -0.004 0.000 0.216 516 G C 1.790 176.695 174.900 0.007 0.000 1.171 516 G CA 1.072 46.179 45.100 0.011 0.000 0.775 516 G HN 0.228 nan 8.290 nan 0.000 0.543 517 V N 0.934 120.851 119.914 0.005 0.000 2.223 517 V HA -0.174 3.944 4.120 -0.004 0.000 0.244 517 V C 2.716 178.811 176.094 0.002 0.000 1.045 517 V CA 2.169 64.471 62.300 0.003 0.000 1.000 517 V CB -0.665 31.159 31.823 0.001 0.000 0.635 517 V HN 0.424 nan 8.190 nan 0.000 0.445 518 R N 0.242 120.743 120.500 0.001 0.000 2.204 518 R HA -0.261 4.077 4.340 -0.004 0.000 0.253 518 R C 2.027 178.328 176.300 0.001 0.000 1.172 518 R CA 2.212 58.313 56.100 0.001 0.000 0.994 518 R CB -0.191 30.109 30.300 0.000 0.000 0.874 518 R HN 0.693 nan 8.270 nan 0.000 0.462 519 E N 0.078 120.280 120.200 0.003 0.000 2.463 519 E HA -0.003 4.344 4.350 -0.004 0.000 0.193 519 E C -0.385 176.217 176.600 0.003 0.000 1.041 519 E CA -0.024 56.378 56.400 0.003 0.000 0.879 519 E CB 0.302 30.005 29.700 0.004 0.000 0.997 519 E HN 0.209 nan 8.360 nan 0.000 0.478 520 K N 0.705 121.107 120.400 0.003 0.000 3.193 520 K HA -0.209 4.108 4.320 -0.004 0.000 0.294 520 K C -0.370 176.232 176.600 0.004 0.000 1.185 520 K CA 0.737 57.026 56.287 0.003 0.000 0.866 520 K CB -1.211 31.290 32.500 0.002 0.000 1.227 520 K HN 0.148 nan 8.250 nan 0.000 0.467 521 K N 0.899 121.303 120.400 0.006 0.000 2.380 521 K HA 0.069 4.387 4.320 -0.004 0.000 0.267 521 K C -2.277 174.328 176.600 0.008 0.000 0.990 521 K CA -1.098 55.194 56.287 0.009 0.000 0.946 521 K CB 0.227 32.735 32.500 0.013 0.000 0.937 521 K HN -0.122 nan 8.250 nan 0.000 0.491 522 P HA 0.032 nan 4.420 nan 0.000 0.274 522 P C 0.367 177.672 177.300 0.009 0.000 1.231 522 P CA -0.432 62.672 63.100 0.007 0.000 0.790 522 P CB 0.531 32.235 31.700 0.007 0.000 0.951 523 L N 1.529 122.755 121.223 0.005 0.000 2.263 523 L HA -0.193 4.145 4.340 -0.004 0.000 0.216 523 L C 1.955 178.828 176.870 0.006 0.000 1.111 523 L CA 1.825 56.667 54.840 0.004 0.000 0.773 523 L CB -1.055 41.003 42.059 -0.002 0.000 0.906 523 L HN 0.496 nan 8.230 nan 0.000 0.439 524 E N -1.088 119.116 120.200 0.007 0.000 2.112 524 E HA -0.111 4.237 4.350 -0.004 0.000 0.190 524 E C 2.201 178.819 176.600 0.030 0.000 0.979 524 E CA 0.519 56.924 56.400 0.009 0.000 0.814 524 E CB 0.042 29.744 29.700 0.005 0.000 0.762 524 E HN 0.486 nan 8.360 nan 0.000 0.460 525 R N 0.291 120.812 120.500 0.035 0.000 2.193 525 R HA 0.066 4.404 4.340 -0.004 0.000 0.213 525 R C 2.279 178.617 176.300 0.063 0.000 1.055 525 R CA 0.414 56.546 56.100 0.054 0.000 0.995 525 R CB 0.027 30.350 30.300 0.038 0.000 0.893 525 R HN 0.202 nan 8.270 nan 0.000 0.459 526 I N 0.292 120.889 120.570 0.044 0.000 2.406 526 I HA -0.214 3.954 4.170 -0.004 0.000 0.249 526 I C 2.711 178.859 176.117 0.053 0.000 1.122 526 I CA 0.874 62.199 61.300 0.042 0.000 1.431 526 I CB -0.214 37.801 38.000 0.024 0.000 1.087 526 I HN 0.100 nan 8.210 nan 0.000 0.424 527 R N 1.319 121.844 120.500 0.042 0.000 2.073 527 R HA -0.202 4.136 4.340 -0.004 0.000 0.234 527 R C 1.851 178.198 176.300 0.078 0.000 1.134 527 R CA 2.083 58.203 56.100 0.033 0.000 0.952 527 R CB -0.196 30.099 30.300 -0.009 0.000 0.850 527 R HN 0.262 nan 8.270 nan 0.000 0.433 528 D N 0.705 121.180 120.400 0.125 0.000 2.097 528 D HA -0.153 4.484 4.640 -0.004 0.000 0.195 528 D C 1.421 177.941 176.300 0.366 0.000 0.989 528 D CA 1.307 55.483 54.000 0.293 0.000 0.827 528 D CB -0.426 40.614 40.800 0.400 0.000 0.966 528 D HN 0.314 nan 8.370 nan 0.000 0.456 529 D N 0.277 120.809 120.400 0.219 0.000 2.221 529 D HA -0.093 4.544 4.640 -0.004 0.000 0.204 529 D C 2.207 178.589 176.300 0.135 0.000 0.982 529 D CA 0.436 54.536 54.000 0.167 0.000 0.857 529 D CB -0.045 40.810 40.800 0.092 0.000 0.934 529 D HN 0.339 nan 8.370 nan 0.000 0.475 530 I N -0.661 119.978 120.570 0.114 0.000 2.429 530 I HA -0.194 3.973 4.170 -0.004 0.000 0.247 530 I C 2.210 178.369 176.117 0.071 0.000 1.099 530 I CA 0.260 61.603 61.300 0.072 0.000 1.422 530 I CB -0.207 37.824 38.000 0.051 0.000 1.112 530 I HN -0.088 nan 8.210 nan 0.000 0.430 531 Y N 1.694 121.952 120.300 -0.071 0.000 2.014 531 Y HA -0.388 4.158 4.550 -0.006 0.000 0.270 531 Y C 2.559 178.351 175.900 -0.181 0.000 1.145 531 Y CA 1.807 59.792 58.100 -0.192 0.000 1.106 531 Y CB -0.952 37.278 38.460 -0.383 0.000 0.968 531 Y HN 0.057 nan 8.280 nan 0.000 0.484 532 Y N -0.324 119.956 120.300 -0.034 0.000 2.114 532 Y HA -0.221 4.329 4.550 -0.001 0.000 0.282 532 Y C -0.252 175.585 175.900 -0.106 0.000 1.165 532 Y CA 2.246 60.276 58.100 -0.117 0.000 1.148 532 Y CB -2.283 36.200 38.460 0.039 0.000 0.972 532 Y HN 0.251 nan 8.280 nan 0.000 0.504 533 P HA -0.146 nan 4.420 nan 0.000 0.215 533 P C 1.879 179.212 177.300 0.056 0.000 1.157 533 P CA 1.709 64.851 63.100 0.070 0.000 0.863 533 P CB -0.005 31.727 31.700 0.053 0.000 0.787 534 V N 0.098 120.014 119.914 0.004 0.000 2.407 534 V HA -0.258 3.860 4.120 -0.004 0.000 0.248 534 V C 2.474 178.574 176.094 0.010 0.000 1.055 534 V CA 1.895 64.221 62.300 0.043 0.000 1.049 534 V CB -1.007 30.807 31.823 -0.015 0.000 0.662 534 V HN 0.097 nan 8.190 nan 0.000 0.455 535 K N 1.221 121.513 120.400 -0.179 0.000 1.991 535 K HA -0.236 4.082 4.320 -0.004 0.000 0.212 535 K C 2.227 178.782 176.600 -0.076 0.000 1.049 535 K CA 2.150 58.291 56.287 -0.243 0.000 0.932 535 K CB -0.423 31.772 32.500 -0.509 0.000 0.717 535 K HN 0.414 nan 8.250 nan 0.000 0.441 536 K N -0.680 119.709 120.400 -0.018 0.000 2.057 536 K HA -0.191 4.127 4.320 -0.004 0.000 0.207 536 K C 2.121 178.758 176.600 0.061 0.000 1.049 536 K CA 1.590 57.895 56.287 0.031 0.000 0.931 536 K CB -0.416 32.121 32.500 0.061 0.000 0.714 536 K HN 0.200 nan 8.250 nan 0.000 0.440 537 F N 1.922 121.859 119.950 -0.021 0.000 2.069 537 F HA -0.175 4.349 4.527 -0.005 0.000 0.298 537 F C 1.703 177.511 175.800 0.014 0.000 1.113 537 F CA 1.576 59.575 58.000 -0.002 0.000 1.214 537 F CB -0.375 38.624 39.000 -0.002 0.000 0.978 537 F HN -0.025 nan 8.300 nan 0.000 0.474 538 L N -0.096 121.040 121.223 -0.145 0.000 2.191 538 L HA -0.188 4.150 4.340 -0.004 0.000 0.212 538 L C 2.370 179.157 176.870 -0.139 0.000 1.103 538 L CA 1.371 56.099 54.840 -0.186 0.000 0.769 538 L CB -0.674 41.419 42.059 0.057 0.000 0.908 538 L HN 0.169 nan 8.230 nan 0.000 0.438 539 K N 1.192 121.534 120.400 -0.097 0.000 1.991 539 K HA -0.181 4.136 4.320 -0.004 0.000 0.207 539 K C 2.042 178.586 176.600 -0.093 0.000 1.045 539 K CA 1.429 57.679 56.287 -0.061 0.000 0.937 539 K CB -0.134 32.346 32.500 -0.033 0.000 0.720 539 K HN -0.061 nan 8.250 nan 0.000 0.438 540 K N -0.766 119.568 120.400 -0.110 0.000 2.519 540 K HA -0.036 4.281 4.320 -0.004 0.000 0.196 540 K C 1.039 177.535 176.600 -0.173 0.000 1.041 540 K CA 1.008 57.232 56.287 -0.105 0.000 0.954 540 K CB 0.041 32.505 32.500 -0.060 0.000 0.774 540 K HN 0.274 nan 8.250 nan 0.000 0.480 541 A N -0.340 122.307 122.820 -0.287 0.000 2.127 541 A HA 0.027 4.345 4.320 -0.004 0.000 0.204 541 A C 1.628 179.090 177.584 -0.203 0.000 1.243 541 A CA 0.748 52.586 52.037 -0.333 0.000 0.887 541 A CB 0.335 18.897 19.000 -0.729 0.000 0.933 541 A HN 0.415 nan 8.150 nan 0.000 0.479 542 T N -6.088 108.378 114.554 -0.148 0.000 2.986 542 T HA 0.414 4.762 4.350 -0.004 0.000 0.264 542 T C 1.317 175.993 174.700 -0.040 0.000 0.964 542 T CA 1.155 63.205 62.100 -0.084 0.000 0.895 542 T CB 0.279 69.116 68.868 -0.052 0.000 1.163 542 T HN 1.732 nan 8.240 nan 0.000 0.517 543 G N 2.442 111.220 108.800 -0.037 0.000 2.160 543 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.251 543 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.251 543 G C -0.090 174.820 174.900 0.017 0.000 1.008 543 G CA -0.038 45.053 45.100 -0.015 0.000 0.724 543 G HN 0.680 nan 8.290 nan 0.000 0.514 544 R N 0.239 120.769 120.500 0.050 0.000 2.778 544 R HA 0.548 4.885 4.340 -0.004 0.000 0.277 544 R C -0.828 175.523 176.300 0.085 0.000 0.977 544 R CA -1.112 55.050 56.100 0.102 0.000 0.950 544 R CB 1.051 31.483 30.300 0.219 0.000 1.165 544 R HN 0.161 nan 8.270 nan 0.000 0.474 545 D N 2.830 123.283 120.400 0.090 0.000 2.683 545 D HA 0.253 4.891 4.640 -0.004 0.000 0.309 545 D C -2.110 174.267 176.300 0.129 0.000 1.238 545 D CA -1.258 52.799 54.000 0.096 0.000 0.936 545 D CB 1.488 42.351 40.800 0.104 0.000 1.001 545 D HN 0.130 nan 8.370 nan 0.000 0.505 549 L N 7.403 128.614 121.223 -0.020 0.000 2.287 549 L HA 0.448 4.785 4.340 -0.004 0.000 0.280 549 L C -2.424 174.432 176.870 -0.023 0.000 1.055 549 L CA -1.456 53.361 54.840 -0.039 0.000 0.863 549 L CB 0.872 42.895 42.059 -0.060 0.000 1.245 549 L HN 0.169 nan 8.230 nan 0.000 0.432 550 P HA 0.138 nan 4.420 nan 0.000 0.286 550 P C -0.551 176.735 177.300 -0.024 0.000 1.321 550 P CA -0.202 62.896 63.100 -0.003 0.000 0.790 550 P CB 1.272 32.987 31.700 0.024 0.000 0.897 551 V N 5.682 125.584 119.914 -0.020 0.000 2.277 551 V HA 0.145 4.262 4.120 -0.004 0.000 0.269 551 V C 0.212 176.297 176.094 -0.015 0.000 1.036 551 V CA -0.548 61.739 62.300 -0.022 0.000 0.821 551 V CB 1.246 33.055 31.823 -0.023 0.000 1.052 551 V HN 0.238 nan 8.190 nan 0.000 0.462 552 V N 6.936 126.842 119.914 -0.014 0.000 2.364 552 V HA 0.475 4.592 4.120 -0.004 0.000 0.272 552 V C 0.041 176.130 176.094 -0.009 0.000 1.036 552 V CA -0.235 62.061 62.300 -0.008 0.000 0.880 552 V CB 1.250 33.071 31.823 -0.003 0.000 0.991 552 V HN 0.623 nan 8.190 nan 0.000 0.460 553 I N 3.417 123.983 120.570 -0.008 0.000 2.433 553 I HA 0.388 4.555 4.170 -0.004 0.000 0.292 553 I C 0.462 176.576 176.117 -0.006 0.000 1.001 553 I CA -0.709 60.586 61.300 -0.008 0.000 1.119 553 I CB 1.866 39.861 38.000 -0.009 0.000 1.289 553 I HN 0.519 nan 8.210 nan 0.000 0.438 554 E N 3.742 123.939 120.200 -0.005 0.000 2.442 554 E HA 0.118 4.465 4.350 -0.004 0.000 0.262 554 E C 0.635 177.232 176.600 -0.004 0.000 1.004 554 E CA 0.585 56.983 56.400 -0.004 0.000 0.928 554 E CB 0.789 30.487 29.700 -0.004 0.000 0.937 554 E HN 0.862 nan 8.360 nan 0.000 0.446 555 G N 0.000 108.798 108.800 -0.004 0.000 5.446 555 G HA2 0.000 3.957 3.960 -0.004 0.000 0.244 555 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 555 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 555 G HN 0.000 nan 8.290 nan 0.000 0.925