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 3p96_1_A DATA FIRST_RESID 5 DATA SEQUENCE PKVSVLITVT GVDQPGVTAT LFEVLSRHGV ELLNVEQVVI RHRLTLGVLV DATA SEQUENCE CCPADVADGP ALRHDVEAAI RKVGLDVSIE RSDDVPIIRE PSTHTIFVLG DATA SEQUENCE RPITAAAFGA VAREVAALGV NIDLIRGVSD YPVIGLELRV SVPPGADEAL DATA SEQUENCE RTALNRVSSE EHVDVAVEDY TLERRAKRLI VFDVDSTLVQ GEVIEMLAAK DATA SEQUENCE AGAEGQVAAI TDAAMRGELD FAQSLQQRVA TLAGLPATVI DEVAGQLELM DATA SEQUENCE PGARTTLRTL RRLGYACGVV SGGFRRIIEP LAEELMLDYV AANELEIVDG DATA SEQUENCE TLTGRVVGPI IDRAGKATAL REFAQRAGVP MAQTVAVGDG ANDIDMLAAA DATA SEQUENCE GLGIAFNAKP ALREVADASL SHPYLDTVLF LLGVTRGEIE AADAID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.310 177.300 0.016 0.000 1.155 5 P CA 0.000 63.111 63.100 0.019 0.000 0.800 5 P CB 0.000 31.714 31.700 0.024 0.000 0.726 6 K N 0.687 121.095 120.400 0.014 0.000 1.987 6 K HA 0.013 4.332 4.320 -0.002 0.000 0.216 6 K C 1.004 177.611 176.600 0.011 0.000 1.051 6 K CA 2.155 58.449 56.287 0.012 0.000 0.942 6 K CB -0.570 31.936 32.500 0.010 0.000 0.722 6 K HN 0.305 nan 8.250 nan 0.000 0.444 7 V N 0.545 120.466 119.914 0.012 0.000 2.834 7 V HA 0.502 4.621 4.120 -0.002 0.000 0.313 7 V C -0.454 175.647 176.094 0.011 0.000 1.060 7 V CA -0.663 61.642 62.300 0.010 0.000 0.989 7 V CB 2.032 33.859 31.823 0.007 0.000 1.041 7 V HN 0.557 nan 8.190 nan 0.000 0.459 8 S N 2.800 118.506 115.700 0.009 0.000 2.489 8 S HA 0.707 5.176 4.470 -0.002 0.000 0.291 8 S C -0.759 173.844 174.600 0.004 0.000 1.151 8 S CA -0.449 57.756 58.200 0.009 0.000 1.082 8 S CB 1.537 64.743 63.200 0.010 0.000 1.019 8 S HN 0.557 nan 8.310 nan 0.000 0.492 9 V N 3.718 123.633 119.914 0.003 0.000 2.656 9 V HA 0.515 4.633 4.120 -0.002 0.000 0.307 9 V C -0.830 175.260 176.094 -0.007 0.000 1.051 9 V CA -0.814 61.482 62.300 -0.007 0.000 0.893 9 V CB 1.756 33.570 31.823 -0.016 0.000 0.999 9 V HN 0.700 nan 8.190 nan 0.000 0.426 10 L N 5.705 126.921 121.223 -0.013 0.000 2.305 10 L HA 0.712 5.051 4.340 -0.002 0.000 0.284 10 L C -0.912 175.942 176.870 -0.028 0.000 1.013 10 L CA 0.113 54.945 54.840 -0.013 0.000 0.819 10 L CB 1.195 43.250 42.059 -0.007 0.000 1.227 10 L HN 0.532 nan 8.230 nan 0.000 0.417 11 I N 4.137 124.684 120.570 -0.037 0.000 2.362 11 I HA 0.477 4.646 4.170 -0.002 0.000 0.289 11 I C -0.185 175.903 176.117 -0.049 0.000 0.994 11 I CA 0.041 61.306 61.300 -0.058 0.000 1.158 11 I CB 1.948 39.891 38.000 -0.095 0.000 1.315 11 I HN 0.526 nan 8.210 nan 0.000 0.451 12 T N 5.543 120.072 114.554 -0.042 0.000 2.833 12 T HA 0.520 4.869 4.350 -0.002 0.000 0.297 12 T C -0.367 174.313 174.700 -0.034 0.000 1.015 12 T CA -0.487 61.595 62.100 -0.030 0.000 0.963 12 T CB 1.119 69.975 68.868 -0.019 0.000 0.955 12 T HN 0.149 nan 8.240 nan 0.000 0.449 13 V N 4.623 124.518 119.914 -0.032 0.000 2.427 13 V HA 0.761 4.880 4.120 -0.002 0.000 0.286 13 V C 0.478 176.564 176.094 -0.014 0.000 1.034 13 V CA -0.580 61.703 62.300 -0.030 0.000 0.893 13 V CB 1.499 33.300 31.823 -0.038 0.000 0.982 13 V HN 1.092 nan 8.190 nan 0.000 0.452 14 T N 1.010 115.557 114.554 -0.011 0.000 2.883 14 T HA 0.968 5.317 4.350 -0.002 0.000 0.301 14 T C -0.154 174.545 174.700 -0.002 0.000 1.158 14 T CA -0.154 61.944 62.100 -0.003 0.000 1.007 14 T CB 2.171 71.037 68.868 -0.003 0.000 1.186 14 T HN 1.564 nan 8.240 nan 0.000 0.499 15 G N -0.169 108.634 108.800 0.005 0.000 2.340 15 G HA2 0.349 4.308 3.960 -0.002 0.000 0.282 15 G HA3 0.349 4.308 3.960 -0.002 0.000 0.282 15 G C -1.344 173.567 174.900 0.019 0.000 1.312 15 G CA -0.419 44.685 45.100 0.007 0.000 0.942 15 G HN 1.081 nan 8.290 nan 0.000 0.495 16 V N 1.467 121.392 119.914 0.019 0.000 2.521 16 V HA 0.317 4.436 4.120 -0.002 0.000 0.286 16 V C 0.741 176.858 176.094 0.038 0.000 1.034 16 V CA 0.459 62.779 62.300 0.033 0.000 1.045 16 V CB 1.209 33.042 31.823 0.017 0.000 0.974 16 V HN 0.775 nan 8.190 nan 0.000 0.480 17 D N 4.498 124.937 120.400 0.064 0.000 2.443 17 D HA 0.273 4.912 4.640 -0.002 0.000 0.239 17 D C -0.181 176.154 176.300 0.057 0.000 1.136 17 D CA 0.521 54.559 54.000 0.064 0.000 0.879 17 D CB 0.615 41.466 40.800 0.085 0.000 1.195 17 D HN 0.639 nan 8.370 nan 0.000 0.443 18 Q N 1.955 121.781 119.800 0.042 0.000 2.416 18 Q HA 0.474 4.813 4.340 -0.002 0.000 0.281 18 Q C -2.369 173.652 176.000 0.035 0.000 1.067 18 Q CA -1.783 54.040 55.803 0.034 0.000 0.809 18 Q CB 2.210 30.961 28.738 0.021 0.000 1.418 18 Q HN 0.343 nan 8.270 nan 0.000 0.411 19 P HA 0.194 nan 4.420 nan 0.000 0.271 19 P C 0.293 177.612 177.300 0.031 0.000 1.216 19 P CA 0.403 63.522 63.100 0.032 0.000 0.776 19 P CB 0.653 32.370 31.700 0.027 0.000 0.881 20 G N 0.773 109.595 108.800 0.036 0.000 2.176 20 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.253 20 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.253 20 G C 0.882 175.809 174.900 0.044 0.000 0.979 20 G CA 0.165 45.289 45.100 0.040 0.000 0.641 20 G HN 0.394 nan 8.290 nan 0.000 0.530 21 V N 0.891 120.830 119.914 0.041 0.000 2.295 21 V HA -0.213 3.906 4.120 -0.002 0.000 0.246 21 V C 3.005 179.133 176.094 0.058 0.000 1.049 21 V CA 3.195 65.516 62.300 0.035 0.000 1.024 21 V CB -1.030 30.809 31.823 0.027 0.000 0.648 21 V HN 0.559 nan 8.190 nan 0.000 0.447 22 T N 0.556 115.167 114.554 0.096 0.000 2.652 22 T HA -0.231 4.118 4.350 -0.002 0.000 0.267 22 T C 2.057 176.919 174.700 0.270 0.000 1.039 22 T CA 1.843 64.058 62.100 0.192 0.000 1.153 22 T CB -0.563 68.415 68.868 0.183 0.000 0.863 22 T HN 0.579 nan 8.240 nan 0.000 0.428 23 A N 1.378 124.302 122.820 0.174 0.000 1.902 23 A HA -0.140 4.179 4.320 -0.002 0.000 0.217 23 A C 2.590 180.257 177.584 0.138 0.000 1.181 23 A CA 2.181 54.315 52.037 0.161 0.000 0.623 23 A CB -1.381 17.673 19.000 0.089 0.000 0.818 23 A HN 0.493 nan 8.150 nan 0.000 0.443 24 T N 0.190 114.794 114.554 0.084 0.000 2.652 24 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 24 T C 1.849 176.560 174.700 0.019 0.000 1.039 24 T CA 1.652 63.780 62.100 0.047 0.000 1.153 24 T CB -0.456 68.427 68.868 0.026 0.000 0.863 24 T HN 0.330 nan 8.240 nan 0.000 0.428 25 L N 0.382 121.584 121.223 -0.034 0.000 2.012 25 L HA 0.005 4.344 4.340 -0.002 0.000 0.210 25 L C 1.997 178.723 176.870 -0.240 0.000 1.073 25 L CA 1.764 56.491 54.840 -0.189 0.000 0.748 25 L CB -0.824 41.023 42.059 -0.353 0.000 0.891 25 L HN 0.224 nan 8.230 nan 0.000 0.431 26 F N 0.111 120.077 119.950 0.025 0.000 2.259 26 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 26 F C 2.728 178.547 175.800 0.032 0.000 1.088 26 F CA 1.370 59.387 58.000 0.028 0.000 1.358 26 F CB -1.032 37.981 39.000 0.020 0.000 1.040 26 F HN 0.252 nan 8.300 nan 0.000 0.505 27 E N 0.201 120.501 120.200 0.167 0.000 2.106 27 E HA -0.111 4.238 4.350 -0.002 0.000 0.192 27 E C 2.231 178.877 176.600 0.076 0.000 0.984 27 E CA 1.577 58.041 56.400 0.106 0.000 0.806 27 E CB -1.237 28.511 29.700 0.081 0.000 0.750 27 E HN 0.203 nan 8.360 nan 0.000 0.458 28 V N 0.844 120.793 119.914 0.060 0.000 2.295 28 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 28 V C 2.769 178.948 176.094 0.141 0.000 1.049 28 V CA 1.803 64.150 62.300 0.079 0.000 1.024 28 V CB -0.455 31.394 31.823 0.044 0.000 0.648 28 V HN 0.556 nan 8.190 nan 0.000 0.447 29 L N 0.920 122.195 121.223 0.087 0.000 2.191 29 L HA -0.147 4.192 4.340 -0.002 0.000 0.212 29 L C 2.595 179.556 176.870 0.151 0.000 1.103 29 L CA 1.651 56.566 54.840 0.125 0.000 0.769 29 L CB -0.676 41.403 42.059 0.033 0.000 0.908 29 L HN 0.560 nan 8.230 nan 0.000 0.438 30 S N -0.437 115.330 115.700 0.111 0.000 2.481 30 S HA -0.114 4.354 4.470 -0.002 0.000 0.231 30 S C 1.920 176.522 174.600 0.003 0.000 0.996 30 S CA 0.361 58.604 58.200 0.072 0.000 0.942 30 S CB -0.279 62.963 63.200 0.071 0.000 0.768 30 S HN 0.417 nan 8.310 nan 0.000 0.520 31 R N 0.476 120.941 120.500 -0.058 0.000 2.307 31 R HA 0.173 4.512 4.340 -0.002 0.000 0.199 31 R C 0.246 176.229 176.300 -0.528 0.000 1.000 31 R CA 0.569 56.511 56.100 -0.264 0.000 1.023 31 R CB -0.069 30.028 30.300 -0.339 0.000 0.908 31 R HN 0.602 nan 8.270 nan 0.000 0.473 32 H N -1.723 117.358 119.070 0.018 0.000 2.737 32 H HA 0.204 4.759 4.556 -0.002 0.000 0.358 32 H C 0.416 175.755 175.328 0.019 0.000 1.187 32 H CA -0.788 55.269 56.048 0.015 0.000 1.221 32 H CB 1.473 31.242 29.762 0.012 0.000 1.799 32 H HN 0.020 nan 8.280 nan 0.000 0.568 33 G N 1.114 109.985 108.800 0.119 0.000 3.455 33 G HA2 0.311 4.270 3.960 -0.002 0.000 0.250 33 G HA3 0.311 4.270 3.960 -0.002 0.000 0.250 33 G C -0.203 174.738 174.900 0.069 0.000 1.071 33 G CA -0.106 45.034 45.100 0.067 0.000 1.812 33 G HN 0.172 nan 8.290 nan 0.000 0.643 34 V N 0.643 120.607 119.914 0.084 0.000 2.427 34 V HA 0.333 4.452 4.120 -0.002 0.000 0.286 34 V C -0.074 176.068 176.094 0.079 0.000 1.034 34 V CA -0.650 61.700 62.300 0.082 0.000 0.893 34 V CB 1.615 33.496 31.823 0.097 0.000 0.982 34 V HN 0.508 nan 8.190 nan 0.000 0.452 35 E N 4.214 124.454 120.200 0.067 0.000 2.207 35 E HA 0.600 4.949 4.350 -0.002 0.000 0.270 35 E C -1.214 175.430 176.600 0.073 0.000 0.927 35 E CA -0.755 55.682 56.400 0.062 0.000 0.799 35 E CB 2.320 32.045 29.700 0.042 0.000 1.172 35 E HN 0.501 nan 8.360 nan 0.000 0.404 36 L N 3.415 124.684 121.223 0.077 0.000 2.307 36 L HA 0.295 4.634 4.340 -0.002 0.000 0.282 36 L C 0.733 177.637 176.870 0.057 0.000 1.051 36 L CA -0.266 54.629 54.840 0.090 0.000 0.804 36 L CB 0.725 42.845 42.059 0.103 0.000 1.197 36 L HN 0.548 nan 8.230 nan 0.000 0.431 37 L N 1.892 123.149 121.223 0.057 0.000 2.537 37 L HA 0.283 4.621 4.340 -0.002 0.000 0.224 37 L C 0.521 177.415 176.870 0.039 0.000 1.065 37 L CA 0.333 55.197 54.840 0.039 0.000 0.860 37 L CB 0.253 42.332 42.059 0.033 0.000 1.086 37 L HN 0.704 nan 8.230 nan 0.000 0.482 38 N N -0.454 118.278 118.700 0.054 0.000 2.710 38 N HA 0.307 5.046 4.740 -0.002 0.000 0.257 38 N C -1.952 173.605 175.510 0.079 0.000 1.140 38 N CA -0.178 52.903 53.050 0.051 0.000 0.953 38 N CB 2.774 41.285 38.487 0.040 0.000 1.664 38 N HN -0.281 nan 8.380 nan 0.000 0.497 39 V N 2.162 122.122 119.914 0.077 0.000 2.686 39 V HA 0.496 4.615 4.120 -0.002 0.000 0.306 39 V C -0.914 175.225 176.094 0.074 0.000 1.065 39 V CA -0.585 61.783 62.300 0.113 0.000 0.894 39 V CB 1.898 33.805 31.823 0.139 0.000 1.004 39 V HN 0.613 nan 8.190 nan 0.000 0.424 40 E N 3.431 123.676 120.200 0.075 0.000 2.260 40 E HA 0.562 4.910 4.350 -0.002 0.000 0.266 40 E C -1.206 175.428 176.600 0.056 0.000 0.887 40 E CA -0.523 55.908 56.400 0.053 0.000 0.777 40 E CB 2.887 32.611 29.700 0.039 0.000 1.205 40 E HN 0.676 nan 8.360 nan 0.000 0.414 41 Q N 2.630 122.460 119.800 0.050 0.000 2.331 41 Q HA 0.671 5.010 4.340 -0.002 0.000 0.272 41 Q C -2.046 173.972 176.000 0.030 0.000 1.062 41 Q CA -0.725 55.106 55.803 0.047 0.000 0.806 41 Q CB 2.692 31.468 28.738 0.064 0.000 1.312 41 Q HN 0.397 nan 8.270 nan 0.000 0.431 42 V N 2.901 122.828 119.914 0.022 0.000 3.216 42 V HA 0.637 4.756 4.120 -0.002 0.000 0.302 42 V C -1.769 174.328 176.094 0.005 0.000 1.286 42 V CA -0.527 61.780 62.300 0.011 0.000 1.048 42 V CB 2.756 34.582 31.823 0.005 0.000 1.081 42 V HN 0.620 nan 8.190 nan 0.000 0.442 43 V N 5.586 125.495 119.914 -0.008 0.000 2.444 43 V HA 0.590 4.709 4.120 -0.002 0.000 0.294 43 V C -0.489 175.577 176.094 -0.045 0.000 1.022 43 V CA -0.336 61.952 62.300 -0.020 0.000 0.850 43 V CB 1.501 33.310 31.823 -0.023 0.000 0.992 43 V HN 0.639 nan 8.190 nan 0.000 0.426 44 I N 5.443 125.988 120.570 -0.041 0.000 2.418 44 I HA 0.563 4.732 4.170 -0.002 0.000 0.287 44 I C 0.236 176.315 176.117 -0.063 0.000 1.008 44 I CA -0.848 60.419 61.300 -0.055 0.000 1.104 44 I CB 1.580 39.561 38.000 -0.031 0.000 1.264 44 I HN 0.513 nan 8.210 nan 0.000 0.438 45 R N 6.766 127.198 120.500 -0.114 0.000 3.225 45 R HA -0.234 4.105 4.340 -0.002 0.000 0.245 45 R C 0.088 176.376 176.300 -0.020 0.000 0.928 45 R CA 0.572 56.611 56.100 -0.102 0.000 0.632 45 R CB -2.099 28.191 30.300 -0.017 0.000 1.038 45 R HN 0.929 nan 8.270 nan 0.000 0.461 46 H N -2.797 116.271 119.070 -0.003 0.000 3.010 46 H HA -0.181 4.374 4.556 -0.002 0.000 0.272 46 H C 0.223 175.550 175.328 -0.001 0.000 1.151 46 H CA 1.300 57.347 56.048 -0.002 0.000 1.159 46 H CB -0.485 29.276 29.762 -0.003 0.000 1.295 46 H HN 0.262 nan 8.280 nan 0.000 0.344 47 R N 0.903 121.436 120.500 0.055 0.000 2.255 47 R HA 0.364 4.702 4.340 -0.002 0.000 0.326 47 R C 0.010 176.323 176.300 0.020 0.000 0.986 47 R CA -1.035 55.088 56.100 0.037 0.000 0.847 47 R CB 1.242 31.556 30.300 0.024 0.000 1.111 47 R HN 0.089 nan 8.270 nan 0.000 0.452 48 L N 2.226 123.463 121.223 0.024 0.000 2.312 48 L HA 0.465 4.804 4.340 -0.002 0.000 0.281 48 L C -0.562 176.317 176.870 0.014 0.000 1.070 48 L CA 0.374 55.225 54.840 0.019 0.000 0.805 48 L CB 1.685 43.759 42.059 0.024 0.000 1.174 48 L HN 0.523 nan 8.230 nan 0.000 0.434 49 T N 6.297 120.859 114.554 0.014 0.000 2.841 49 T HA 0.556 4.904 4.350 -0.002 0.000 0.285 49 T C -1.292 173.420 174.700 0.020 0.000 0.991 49 T CA -0.245 61.863 62.100 0.012 0.000 0.966 49 T CB 1.252 70.126 68.868 0.010 0.000 0.962 49 T HN 0.481 nan 8.240 nan 0.000 0.438 50 L N 3.364 124.598 121.223 0.017 0.000 2.415 50 L HA 0.775 5.114 4.340 -0.002 0.000 0.268 50 L C -0.145 176.734 176.870 0.016 0.000 0.984 50 L CA -0.255 54.603 54.840 0.030 0.000 0.853 50 L CB 0.914 42.990 42.059 0.028 0.000 1.215 50 L HN 0.754 nan 8.230 nan 0.000 0.419 51 G N 4.331 113.149 108.800 0.030 0.000 2.368 51 G HA2 0.613 4.572 3.960 -0.002 0.000 0.320 51 G HA3 0.613 4.572 3.960 -0.002 0.000 0.320 51 G C -1.523 173.402 174.900 0.042 0.000 1.158 51 G CA -0.440 44.672 45.100 0.021 0.000 0.912 51 G HN 0.436 nan 8.290 nan 0.000 0.456 52 V N 3.543 123.470 119.914 0.022 0.000 2.483 52 V HA 0.408 4.527 4.120 -0.002 0.000 0.297 52 V C -0.668 175.445 176.094 0.031 0.000 1.027 52 V CA -0.816 61.514 62.300 0.050 0.000 0.855 52 V CB 1.506 33.326 31.823 -0.006 0.000 0.995 52 V HN 0.682 nan 8.190 nan 0.000 0.424 53 L N 7.525 128.779 121.223 0.052 0.000 2.296 53 L HA 0.875 5.214 4.340 -0.002 0.000 0.286 53 L C -0.279 176.621 176.870 0.050 0.000 1.023 53 L CA -0.005 54.857 54.840 0.037 0.000 0.812 53 L CB 1.637 43.715 42.059 0.032 0.000 1.223 53 L HN 0.617 nan 8.230 nan 0.000 0.421 54 V N 2.348 122.285 119.914 0.037 0.000 3.102 54 V HA 0.814 4.933 4.120 -0.002 0.000 0.312 54 V C -0.520 175.594 176.094 0.033 0.000 1.135 54 V CA -0.738 61.590 62.300 0.047 0.000 1.022 54 V CB 1.533 33.386 31.823 0.050 0.000 1.056 54 V HN 1.088 nan 8.190 nan 0.000 0.436 55 C N 1.947 121.269 119.300 0.036 0.000 2.561 55 C HA 1.040 5.499 4.460 -0.002 0.000 0.319 55 C C 0.288 175.297 174.990 0.032 0.000 1.198 55 C CA -0.231 58.804 59.018 0.028 0.000 1.665 55 C CB -0.123 27.632 27.740 0.024 0.000 2.258 55 C HN 1.805 nan 8.230 nan 0.000 0.493 56 C N -0.059 119.257 119.300 0.027 0.000 3.318 56 C HA 0.895 5.354 4.460 -0.002 0.000 0.322 56 C C -3.193 171.812 174.990 0.025 0.000 1.398 56 C CA -1.673 57.365 59.018 0.032 0.000 1.339 56 C CB 0.694 28.458 27.740 0.039 0.000 1.668 56 C HN 0.729 nan 8.230 nan 0.000 0.462 57 P HA 0.288 nan 4.420 nan 0.000 0.268 57 P C 0.706 178.017 177.300 0.018 0.000 1.205 57 P CA 0.694 63.807 63.100 0.022 0.000 0.771 57 P CB 0.556 32.270 31.700 0.023 0.000 0.858 58 A N 3.113 125.941 122.820 0.014 0.000 1.958 58 A HA -0.305 4.013 4.320 -0.002 0.000 0.221 58 A C 2.064 179.655 177.584 0.012 0.000 1.178 58 A CA 2.133 54.176 52.037 0.010 0.000 0.642 58 A CB -1.536 17.470 19.000 0.008 0.000 0.816 58 A HN 0.633 nan 8.150 nan 0.000 0.453 59 D N -0.328 120.080 120.400 0.015 0.000 2.204 59 D HA -0.186 4.453 4.640 -0.002 0.000 0.189 59 D C 1.855 178.168 176.300 0.022 0.000 1.006 59 D CA 2.304 56.315 54.000 0.018 0.000 0.855 59 D CB -0.108 40.704 40.800 0.020 0.000 0.946 59 D HN 0.253 nan 8.370 nan 0.000 0.448 60 V N 0.861 120.792 119.914 0.028 0.000 2.599 60 V HA -0.013 4.106 4.120 -0.002 0.000 0.245 60 V C 2.568 178.668 176.094 0.009 0.000 1.046 60 V CA 1.306 63.629 62.300 0.037 0.000 1.065 60 V CB -0.404 31.457 31.823 0.064 0.000 0.703 60 V HN 0.303 nan 8.190 nan 0.000 0.464 61 A N -0.195 122.628 122.820 0.004 0.000 2.070 61 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 61 A C 1.721 179.299 177.584 -0.010 0.000 1.159 61 A CA 1.909 53.941 52.037 -0.009 0.000 0.656 61 A CB -0.365 18.633 19.000 -0.004 0.000 0.800 61 A HN 0.541 nan 8.150 nan 0.000 0.453 62 D N -0.898 119.501 120.400 -0.003 0.000 2.367 62 D HA 0.191 4.830 4.640 -0.002 0.000 0.207 62 D C 0.932 177.231 176.300 -0.001 0.000 1.034 62 D CA 0.777 54.776 54.000 -0.002 0.000 0.861 62 D CB 0.146 40.947 40.800 0.002 0.000 0.943 62 D HN 0.354 nan 8.370 nan 0.000 0.515 63 G N 1.210 110.011 108.800 0.001 0.000 2.389 63 G HA2 0.375 4.334 3.960 -0.002 0.000 0.317 63 G HA3 0.375 4.334 3.960 -0.002 0.000 0.317 63 G C -1.477 173.422 174.900 -0.002 0.000 1.137 63 G CA -1.100 44.003 45.100 0.005 0.000 0.870 63 G HN -0.153 nan 8.290 nan 0.000 0.496 64 P HA -0.061 nan 4.420 nan 0.000 0.228 64 P C 1.709 179.019 177.300 0.016 0.000 1.151 64 P CA 1.018 64.125 63.100 0.011 0.000 0.770 64 P CB 0.350 32.062 31.700 0.020 0.000 0.786 65 A N 0.849 123.679 122.820 0.016 0.000 1.851 65 A HA -0.198 4.121 4.320 -0.002 0.000 0.216 65 A C 2.217 179.750 177.584 -0.084 0.000 1.195 65 A CA 1.789 53.854 52.037 0.047 0.000 0.622 65 A CB -1.595 17.495 19.000 0.150 0.000 0.831 65 A HN 0.228 nan 8.150 nan 0.000 0.444 66 L N -0.032 121.018 121.223 -0.289 0.000 1.989 66 L HA -0.197 4.142 4.340 -0.002 0.000 0.211 66 L C 2.500 179.195 176.870 -0.291 0.000 1.071 66 L CA 2.711 57.178 54.840 -0.621 0.000 0.749 66 L CB -0.716 41.094 42.059 -0.415 0.000 0.890 66 L HN 0.513 nan 8.230 nan 0.000 0.431 67 R N -1.537 118.880 120.500 -0.139 0.000 2.097 67 R HA -0.296 4.043 4.340 -0.002 0.000 0.236 67 R C 2.493 178.771 176.300 -0.036 0.000 1.135 67 R CA 2.211 58.267 56.100 -0.075 0.000 0.934 67 R CB -0.670 29.607 30.300 -0.038 0.000 0.846 67 R HN 0.654 nan 8.270 nan 0.000 0.431 68 H N -0.267 118.763 119.070 -0.066 0.000 2.387 68 H HA -0.123 4.432 4.556 -0.002 0.000 0.299 68 H C 1.820 177.133 175.328 -0.026 0.000 1.090 68 H CA 2.004 58.031 56.048 -0.034 0.000 1.332 68 H CB -0.109 29.644 29.762 -0.014 0.000 1.386 68 H HN 0.333 nan 8.280 nan 0.000 0.516 69 D N -0.573 119.914 120.400 0.145 0.000 2.097 69 D HA -0.137 4.502 4.640 -0.002 0.000 0.195 69 D C 2.312 178.632 176.300 0.033 0.000 0.989 69 D CA 1.271 55.351 54.000 0.132 0.000 0.827 69 D CB -0.199 40.726 40.800 0.209 0.000 0.966 69 D HN 0.273 nan 8.370 nan 0.000 0.456 70 V N 0.746 120.637 119.914 -0.038 0.000 2.307 70 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 70 V C 2.398 178.447 176.094 -0.075 0.000 1.045 70 V CA 1.740 64.002 62.300 -0.064 0.000 1.024 70 V CB -0.482 31.283 31.823 -0.096 0.000 0.651 70 V HN 0.221 nan 8.190 nan 0.000 0.449 71 E N 0.294 120.433 120.200 -0.102 0.000 2.058 71 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 71 E C 2.342 178.859 176.600 -0.138 0.000 0.997 71 E CA 1.405 57.729 56.400 -0.127 0.000 0.801 71 E CB -0.367 29.235 29.700 -0.164 0.000 0.746 71 E HN 0.589 nan 8.360 nan 0.000 0.450 72 A N 1.456 124.169 122.820 -0.178 0.000 1.883 72 A HA -0.166 4.153 4.320 -0.002 0.000 0.217 72 A C 2.390 179.945 177.584 -0.048 0.000 1.186 72 A CA 1.913 53.874 52.037 -0.127 0.000 0.624 72 A CB -0.739 18.216 19.000 -0.076 0.000 0.822 72 A HN 0.310 nan 8.150 nan 0.000 0.444 73 A N -0.258 122.547 122.820 -0.025 0.000 1.898 73 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 73 A C 2.003 179.574 177.584 -0.022 0.000 1.181 73 A CA 1.649 53.680 52.037 -0.010 0.000 0.620 73 A CB -0.444 18.556 19.000 0.000 0.000 0.819 73 A HN 0.414 nan 8.150 nan 0.000 0.442 74 I N -0.400 120.147 120.570 -0.038 0.000 2.286 74 I HA -0.125 4.044 4.170 -0.002 0.000 0.245 74 I C 2.483 178.579 176.117 -0.034 0.000 1.104 74 I CA 1.268 62.546 61.300 -0.038 0.000 1.397 74 I CB -1.357 36.614 38.000 -0.049 0.000 1.072 74 I HN 0.326 nan 8.210 nan 0.000 0.417 75 R N 1.189 121.662 120.500 -0.045 0.000 2.115 75 R HA -0.109 4.230 4.340 -0.002 0.000 0.226 75 R C 2.540 178.822 176.300 -0.029 0.000 1.100 75 R CA 1.566 57.642 56.100 -0.040 0.000 0.980 75 R CB -0.453 29.814 30.300 -0.053 0.000 0.875 75 R HN 0.399 nan 8.270 nan 0.000 0.445 76 K N 1.103 121.488 120.400 -0.025 0.000 2.020 76 K HA -0.119 4.200 4.320 -0.002 0.000 0.212 76 K C 2.043 178.638 176.600 -0.009 0.000 1.050 76 K CA 2.066 58.345 56.287 -0.013 0.000 0.929 76 K CB -1.443 31.053 32.500 -0.005 0.000 0.714 76 K HN 0.272 nan 8.250 nan 0.000 0.443 77 V N -3.110 116.799 119.914 -0.009 0.000 3.510 77 V HA 0.447 4.566 4.120 -0.002 0.000 0.270 77 V C 1.542 177.633 176.094 -0.006 0.000 1.201 77 V CA 1.051 63.349 62.300 -0.005 0.000 1.166 77 V CB -0.703 31.119 31.823 -0.001 0.000 0.825 77 V HN 1.298 nan 8.190 nan 0.000 0.484 78 G N -0.309 108.485 108.800 -0.011 0.000 2.163 78 G HA2 -0.165 3.794 3.960 -0.002 0.000 0.213 78 G HA3 -0.165 3.794 3.960 -0.002 0.000 0.213 78 G C -0.372 174.522 174.900 -0.010 0.000 0.991 78 G CA 0.062 45.156 45.100 -0.010 0.000 0.653 78 G HN 0.518 nan 8.290 nan 0.000 0.518 79 L N 0.955 122.170 121.223 -0.012 0.000 2.365 79 L HA 0.693 5.031 4.340 -0.002 0.000 0.267 79 L C 0.073 176.931 176.870 -0.020 0.000 1.033 79 L CA -0.788 54.045 54.840 -0.013 0.000 0.802 79 L CB 0.822 42.875 42.059 -0.010 0.000 1.267 79 L HN 0.043 nan 8.230 nan 0.000 0.457 80 D N -0.018 120.370 120.400 -0.020 0.000 2.217 80 D HA 0.540 5.179 4.640 -0.002 0.000 0.248 80 D C -1.076 175.205 176.300 -0.031 0.000 1.008 80 D CA -0.193 53.792 54.000 -0.025 0.000 0.914 80 D CB 2.720 43.508 40.800 -0.020 0.000 1.182 80 D HN 0.176 nan 8.370 nan 0.000 0.451 81 V N 0.227 120.117 119.914 -0.039 0.000 2.971 81 V HA 0.529 4.648 4.120 -0.002 0.000 0.309 81 V C -1.154 174.914 176.094 -0.043 0.000 1.130 81 V CA -0.352 61.921 62.300 -0.045 0.000 0.964 81 V CB 2.249 34.037 31.823 -0.057 0.000 1.029 81 V HN 0.568 nan 8.190 nan 0.000 0.427 82 S N 5.517 121.193 115.700 -0.041 0.000 2.536 82 S HA 0.872 5.341 4.470 -0.002 0.000 0.298 82 S C -1.116 173.459 174.600 -0.043 0.000 1.083 82 S CA -0.560 57.618 58.200 -0.037 0.000 0.995 82 S CB 1.277 64.461 63.200 -0.028 0.000 1.058 82 S HN 0.626 nan 8.310 nan 0.000 0.488 83 I N 2.188 122.733 120.570 -0.041 0.000 2.656 83 I HA 0.747 4.916 4.170 -0.002 0.000 0.292 83 I C -0.294 175.803 176.117 -0.033 0.000 1.144 83 I CA -0.321 60.953 61.300 -0.043 0.000 1.038 83 I CB 2.010 39.977 38.000 -0.055 0.000 1.244 83 I HN 0.766 nan 8.210 nan 0.000 0.420 84 E N 4.273 124.456 120.200 -0.028 0.000 2.378 84 E HA 0.555 4.903 4.350 -0.002 0.000 0.283 84 E C -1.321 175.270 176.600 -0.016 0.000 0.979 84 E CA -1.006 55.382 56.400 -0.020 0.000 0.795 84 E CB 1.729 31.419 29.700 -0.016 0.000 1.221 84 E HN 0.500 nan 8.360 nan 0.000 0.428 85 R N 1.075 121.568 120.500 -0.013 0.000 2.590 85 R HA 0.445 4.784 4.340 -0.002 0.000 0.274 85 R C 0.240 176.537 176.300 -0.005 0.000 1.061 85 R CA 0.524 56.619 56.100 -0.008 0.000 1.081 85 R CB 1.052 31.348 30.300 -0.006 0.000 0.984 85 R HN 0.687 nan 8.270 nan 0.000 0.448 86 S N 0.971 116.669 115.700 -0.003 0.000 3.036 86 S HA 0.039 4.508 4.470 -0.002 0.000 0.194 86 S C 0.235 174.836 174.600 0.001 0.000 0.797 86 S CA 0.015 58.215 58.200 -0.000 0.000 0.822 86 S CB 0.298 63.499 63.200 0.002 0.000 0.810 86 S HN 0.648 nan 8.310 nan 0.000 0.629 87 D N 1.069 121.470 120.400 0.003 0.000 3.624 87 D HA -0.222 4.417 4.640 -0.002 0.000 0.198 87 D C 0.527 176.829 176.300 0.004 0.000 1.553 87 D CA 2.273 56.276 54.000 0.004 0.000 2.254 87 D CB -1.335 39.467 40.800 0.003 0.000 1.308 87 D HN 0.618 nan 8.370 nan 0.000 0.404 88 D N 0.939 121.341 120.400 0.003 0.000 2.349 88 D HA 0.196 4.835 4.640 -0.002 0.000 0.214 88 D C 0.560 176.863 176.300 0.004 0.000 1.063 88 D CA -0.225 53.777 54.000 0.003 0.000 0.847 88 D CB 0.229 41.031 40.800 0.002 0.000 0.933 88 D HN 0.214 nan 8.370 nan 0.000 0.513 89 V N 1.879 121.796 119.914 0.005 0.000 2.811 89 V HA 0.234 4.353 4.120 -0.002 0.000 0.302 89 V C -1.681 174.418 176.094 0.008 0.000 1.063 89 V CA -1.285 61.018 62.300 0.006 0.000 1.088 89 V CB 0.645 32.471 31.823 0.005 0.000 0.982 89 V HN 0.192 nan 8.190 nan 0.000 0.485 90 P HA 0.270 nan 4.420 nan 0.000 0.271 90 P C 0.911 178.218 177.300 0.012 0.000 1.216 90 P CA -0.097 63.009 63.100 0.010 0.000 0.771 90 P CB 0.712 32.418 31.700 0.010 0.000 0.864 91 I N 1.851 122.429 120.570 0.013 0.000 2.202 91 I HA -0.080 4.089 4.170 -0.002 0.000 0.242 91 I C 1.364 177.492 176.117 0.018 0.000 1.091 91 I CA 1.412 62.721 61.300 0.016 0.000 1.368 91 I CB -0.057 37.952 38.000 0.015 0.000 1.058 91 I HN 0.326 nan 8.210 nan 0.000 0.410 92 I N 0.669 121.249 120.570 0.016 0.000 2.571 92 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 92 I C 0.174 176.301 176.117 0.018 0.000 1.115 92 I CA -0.874 60.436 61.300 0.018 0.000 1.045 92 I CB 1.279 39.289 38.000 0.017 0.000 1.238 92 I HN 0.106 nan 8.210 nan 0.000 0.424 93 R N 6.247 126.758 120.500 0.020 0.000 2.756 93 R HA 0.170 4.509 4.340 -0.002 0.000 0.264 93 R C -0.625 175.689 176.300 0.022 0.000 1.026 93 R CA -0.373 55.739 56.100 0.020 0.000 1.121 93 R CB 0.357 30.670 30.300 0.021 0.000 0.999 93 R HN 0.453 nan 8.270 nan 0.000 0.449 94 E N 2.241 122.455 120.200 0.022 0.000 2.404 94 E HA 0.128 4.476 4.350 -0.002 0.000 0.261 94 E C -1.832 174.790 176.600 0.037 0.000 1.074 94 E CA -1.505 54.910 56.400 0.025 0.000 0.917 94 E CB 0.098 29.813 29.700 0.024 0.000 0.965 94 E HN 0.548 nan 8.360 nan 0.000 0.433 95 P HA 0.064 nan 4.420 nan 0.000 0.272 95 P C -0.535 176.818 177.300 0.088 0.000 1.223 95 P CA -0.126 63.017 63.100 0.071 0.000 0.784 95 P CB 0.526 32.258 31.700 0.052 0.000 0.923 96 S N 0.425 116.206 115.700 0.135 0.000 2.572 96 S HA 0.097 4.566 4.470 -0.002 0.000 0.279 96 S C 1.596 176.288 174.600 0.153 0.000 1.341 96 S CA 0.156 58.425 58.200 0.114 0.000 1.043 96 S CB 0.201 63.423 63.200 0.036 0.000 0.887 96 S HN 0.675 nan 8.310 nan 0.000 0.516 97 T N -0.004 114.621 114.554 0.119 0.000 2.978 97 T HA 0.106 4.455 4.350 -0.002 0.000 0.262 97 T C 0.212 174.834 174.700 -0.129 0.000 1.063 97 T CA 0.792 62.935 62.100 0.072 0.000 1.140 97 T CB -0.203 68.805 68.868 0.234 0.000 0.886 97 T HN 0.686 nan 8.240 nan 0.000 0.470 98 H N -0.961 118.145 119.070 0.060 0.000 3.017 98 H HA 0.707 5.262 4.556 -0.002 0.000 0.346 98 H C -1.107 174.135 175.328 -0.142 0.000 1.286 98 H CA -0.609 55.450 56.048 0.018 0.000 1.120 98 H CB 2.151 31.902 29.762 -0.018 0.000 1.860 98 H HN 0.128 nan 8.280 nan 0.000 0.542 99 T N 1.225 115.741 114.554 -0.063 0.000 2.909 99 T HA 0.667 5.016 4.350 -0.002 0.000 0.299 99 T C -1.295 173.217 174.700 -0.313 0.000 1.073 99 T CA -0.598 61.296 62.100 -0.343 0.000 0.999 99 T CB 0.594 69.095 68.868 -0.612 0.000 1.098 99 T HN 0.415 nan 8.240 nan 0.000 0.477 100 I N 3.966 124.293 120.570 -0.406 0.000 2.436 100 I HA 0.488 4.657 4.170 -0.002 0.000 0.289 100 I C -1.177 174.733 176.117 -0.345 0.000 1.010 100 I CA -0.816 60.331 61.300 -0.254 0.000 1.098 100 I CB 1.693 39.606 38.000 -0.145 0.000 1.266 100 I HN 0.516 nan 8.210 nan 0.000 0.434 101 F N 5.281 125.268 119.950 0.061 0.000 2.469 101 F HA 0.587 5.113 4.527 -0.002 0.000 0.332 101 F C -0.058 175.801 175.800 0.097 0.000 1.103 101 F CA -0.850 57.200 58.000 0.083 0.000 0.979 101 F CB 1.941 41.006 39.000 0.109 0.000 1.137 101 F HN -0.032 nan 8.300 nan 0.000 0.463 102 V N 5.113 125.209 119.914 0.303 0.000 2.483 102 V HA 0.501 4.620 4.120 -0.002 0.000 0.297 102 V C -0.521 175.703 176.094 0.217 0.000 1.027 102 V CA -0.735 61.710 62.300 0.242 0.000 0.855 102 V CB 1.732 33.723 31.823 0.279 0.000 0.995 102 V HN 0.539 nan 8.190 nan 0.000 0.424 103 L N 4.242 125.588 121.223 0.204 0.000 2.365 103 L HA 1.019 5.358 4.340 -0.002 0.000 0.273 103 L C 0.375 177.339 176.870 0.157 0.000 1.000 103 L CA -0.357 54.578 54.840 0.158 0.000 0.819 103 L CB 2.212 44.399 42.059 0.213 0.000 1.284 103 L HN 0.792 nan 8.230 nan 0.000 0.418 104 G N 1.364 110.187 108.800 0.037 0.000 2.646 104 G HA2 0.584 4.543 3.960 -0.002 0.000 0.291 104 G HA3 0.584 4.543 3.960 -0.002 0.000 0.291 104 G C -1.743 173.098 174.900 -0.098 0.000 1.445 104 G CA -0.600 44.525 45.100 0.041 0.000 0.814 104 G HN 0.480 nan 8.290 nan 0.000 0.495 105 R N 1.275 121.757 120.500 -0.030 0.000 2.837 105 R HA 0.318 4.657 4.340 -0.002 0.000 0.245 105 R C -2.399 173.948 176.300 0.077 0.000 1.712 105 R CA -0.840 55.247 56.100 -0.022 0.000 1.539 105 R CB 1.123 31.365 30.300 -0.096 0.000 1.490 105 R HN 0.562 nan 8.270 nan 0.000 0.667 106 P HA 0.413 nan 4.420 nan 0.000 0.284 106 P C -0.352 176.994 177.300 0.076 0.000 1.287 106 P CA -0.621 62.510 63.100 0.051 0.000 0.824 106 P CB 1.307 33.034 31.700 0.045 0.000 1.180 107 I N 1.036 121.638 120.570 0.053 0.000 2.291 107 I HA 0.141 4.310 4.170 -0.002 0.000 0.290 107 I C 1.053 177.212 176.117 0.070 0.000 1.050 107 I CA -0.503 60.844 61.300 0.079 0.000 1.245 107 I CB 0.857 38.895 38.000 0.062 0.000 1.405 107 I HN 0.410 nan 8.210 nan 0.000 0.478 108 T N 2.322 116.932 114.554 0.092 0.000 2.860 108 T HA 0.293 4.641 4.350 -0.002 0.000 0.299 108 T C 1.317 176.072 174.700 0.091 0.000 1.045 108 T CA -0.240 61.906 62.100 0.078 0.000 1.071 108 T CB 1.813 70.730 68.868 0.081 0.000 0.985 108 T HN 0.626 nan 8.240 nan 0.000 0.537 109 A N 1.690 124.553 122.820 0.071 0.000 1.978 109 A HA 0.150 4.469 4.320 -0.002 0.000 0.220 109 A C 2.626 180.275 177.584 0.108 0.000 1.170 109 A CA 1.734 53.826 52.037 0.092 0.000 0.636 109 A CB -1.476 17.557 19.000 0.056 0.000 0.810 109 A HN 1.239 nan 8.150 nan 0.000 0.448 110 A N -0.103 122.764 122.820 0.077 0.000 1.902 110 A HA 0.149 4.468 4.320 -0.002 0.000 0.217 110 A C 2.508 180.128 177.584 0.060 0.000 1.181 110 A CA 2.109 54.181 52.037 0.058 0.000 0.623 110 A CB -0.993 18.033 19.000 0.043 0.000 0.818 110 A HN 1.019 nan 8.150 nan 0.000 0.443 111 A N -1.331 121.538 122.820 0.082 0.000 1.855 111 A HA -0.024 4.295 4.320 -0.002 0.000 0.215 111 A C 2.062 179.702 177.584 0.094 0.000 1.191 111 A CA 1.589 53.672 52.037 0.076 0.000 0.613 111 A CB -0.768 18.293 19.000 0.101 0.000 0.829 111 A HN 0.561 nan 8.150 nan 0.000 0.442 112 F N 1.118 121.073 119.950 0.009 0.000 2.134 112 F HA -0.034 4.491 4.527 -0.002 0.000 0.299 112 F C 2.415 178.213 175.800 -0.004 0.000 1.097 112 F CA 1.340 59.342 58.000 0.004 0.000 1.264 112 F CB -0.672 38.330 39.000 0.004 0.000 1.001 112 F HN 0.228 nan 8.300 nan 0.000 0.479 113 G N -0.465 108.399 108.800 0.107 0.000 2.440 113 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.218 113 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.218 113 G C 1.831 176.699 174.900 -0.053 0.000 1.154 113 G CA 0.882 45.995 45.100 0.020 0.000 0.767 113 G HN 0.571 nan 8.290 nan 0.000 0.552 114 A N 0.007 122.799 122.820 -0.046 0.000 1.930 114 A HA 0.126 4.444 4.320 -0.002 0.000 0.217 114 A C 2.613 180.131 177.584 -0.110 0.000 1.175 114 A CA 1.712 53.712 52.037 -0.063 0.000 0.627 114 A CB -0.568 18.405 19.000 -0.044 0.000 0.815 114 A HN 0.255 nan 8.150 nan 0.000 0.443 115 V N 0.031 119.844 119.914 -0.169 0.000 2.255 115 V HA -0.304 3.815 4.120 -0.002 0.000 0.247 115 V C 3.073 179.011 176.094 -0.260 0.000 1.051 115 V CA 2.124 64.280 62.300 -0.240 0.000 1.018 115 V CB -1.307 30.294 31.823 -0.370 0.000 0.641 115 V HN 0.612 nan 8.190 nan 0.000 0.445 116 A N -0.476 122.153 122.820 -0.318 0.000 1.978 116 A HA -0.231 4.088 4.320 -0.002 0.000 0.220 116 A C 2.381 179.886 177.584 -0.131 0.000 1.170 116 A CA 1.808 53.709 52.037 -0.227 0.000 0.636 116 A CB -0.503 18.388 19.000 -0.182 0.000 0.810 116 A HN 0.515 nan 8.150 nan 0.000 0.448 117 R N -0.656 119.781 120.500 -0.106 0.000 2.075 117 R HA -0.080 4.259 4.340 -0.002 0.000 0.232 117 R C 1.923 178.181 176.300 -0.070 0.000 1.126 117 R CA 1.290 57.348 56.100 -0.071 0.000 0.963 117 R CB -0.200 30.068 30.300 -0.054 0.000 0.858 117 R HN 0.496 nan 8.270 nan 0.000 0.435 118 E N 0.327 120.478 120.200 -0.082 0.000 2.107 118 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 118 E C 2.171 178.724 176.600 -0.079 0.000 0.982 118 E CA 0.688 57.044 56.400 -0.073 0.000 0.809 118 E CB -0.164 29.491 29.700 -0.075 0.000 0.756 118 E HN 0.092 nan 8.360 nan 0.000 0.459 119 V N 1.819 121.674 119.914 -0.098 0.000 2.237 119 V HA -0.276 3.843 4.120 -0.002 0.000 0.245 119 V C 2.477 178.525 176.094 -0.076 0.000 1.046 119 V CA 2.034 64.275 62.300 -0.098 0.000 1.007 119 V CB -0.918 30.833 31.823 -0.121 0.000 0.638 119 V HN 0.264 nan 8.190 nan 0.000 0.445 120 A N -0.112 122.666 122.820 -0.070 0.000 1.917 120 A HA -0.202 4.117 4.320 -0.002 0.000 0.219 120 A C 2.379 179.936 177.584 -0.045 0.000 1.182 120 A CA 2.338 54.344 52.037 -0.052 0.000 0.633 120 A CB -0.898 18.075 19.000 -0.045 0.000 0.819 120 A HN 0.645 nan 8.150 nan 0.000 0.448 121 A N -0.896 121.895 122.820 -0.047 0.000 2.019 121 A HA 0.054 4.373 4.320 -0.002 0.000 0.219 121 A C 1.851 179.411 177.584 -0.040 0.000 1.164 121 A CA 1.351 53.364 52.037 -0.040 0.000 0.644 121 A CB -0.419 18.557 19.000 -0.040 0.000 0.805 121 A HN 0.472 nan 8.150 nan 0.000 0.449 122 L N -1.217 119.977 121.223 -0.048 0.000 2.653 122 L HA 0.250 4.589 4.340 -0.002 0.000 0.231 122 L C 1.494 178.337 176.870 -0.045 0.000 1.153 122 L CA 0.437 55.248 54.840 -0.048 0.000 0.933 122 L CB 0.033 42.056 42.059 -0.060 0.000 1.175 122 L HN 0.546 nan 8.230 nan 0.000 0.473 123 G N 0.218 108.994 108.800 -0.040 0.000 2.143 123 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 123 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 123 G C 0.164 175.042 174.900 -0.036 0.000 0.991 123 G CA 0.117 45.197 45.100 -0.033 0.000 0.689 123 G HN 0.127 nan 8.290 nan 0.000 0.522 124 V N 1.349 121.234 119.914 -0.048 0.000 2.432 124 V HA 0.265 4.384 4.120 -0.002 0.000 0.271 124 V C 0.872 176.939 176.094 -0.045 0.000 1.046 124 V CA -0.749 61.520 62.300 -0.053 0.000 0.945 124 V CB 1.450 33.227 31.823 -0.076 0.000 0.992 124 V HN 0.449 nan 8.190 nan 0.000 0.471 125 N N 4.506 123.187 118.700 -0.032 0.000 2.488 125 N HA 0.284 5.023 4.740 -0.002 0.000 0.274 125 N C -0.475 175.015 175.510 -0.034 0.000 1.111 125 N CA -0.532 52.502 53.050 -0.027 0.000 0.974 125 N CB 0.810 39.288 38.487 -0.015 0.000 1.089 125 N HN 0.581 nan 8.380 nan 0.000 0.465 126 I N 3.630 124.179 120.570 -0.036 0.000 2.421 126 I HA -0.024 4.145 4.170 -0.002 0.000 0.291 126 I C 0.770 176.869 176.117 -0.029 0.000 1.089 126 I CA -0.302 60.974 61.300 -0.040 0.000 1.354 126 I CB 0.654 38.634 38.000 -0.034 0.000 1.413 126 I HN 0.510 nan 8.210 nan 0.000 0.513 127 D N 5.945 126.323 120.400 -0.036 0.000 2.213 127 D HA 0.141 4.779 4.640 -0.002 0.000 0.205 127 D C 0.265 176.549 176.300 -0.026 0.000 0.961 127 D CA 0.992 54.976 54.000 -0.026 0.000 0.853 127 D CB 0.738 41.522 40.800 -0.026 0.000 0.967 127 D HN 0.356 nan 8.370 nan 0.000 0.496 128 L N -0.015 121.184 121.223 -0.040 0.000 2.592 128 L HA 0.353 4.692 4.340 -0.002 0.000 0.258 128 L C -1.968 174.883 176.870 -0.031 0.000 0.926 128 L CA -0.545 54.276 54.840 -0.032 0.000 0.885 128 L CB 2.022 44.057 42.059 -0.040 0.000 1.380 128 L HN -0.283 nan 8.230 nan 0.000 0.415 129 I N 3.908 124.476 120.570 -0.004 0.000 2.530 129 I HA 0.648 4.817 4.170 -0.002 0.000 0.297 129 I C -0.509 175.606 176.117 -0.005 0.000 1.011 129 I CA -0.611 60.698 61.300 0.016 0.000 1.107 129 I CB 2.042 40.088 38.000 0.077 0.000 1.285 129 I HN 0.695 nan 8.210 nan 0.000 0.436 130 R N 3.003 123.498 120.500 -0.008 0.000 2.752 130 R HA 0.731 5.070 4.340 -0.002 0.000 0.271 130 R C -0.747 175.540 176.300 -0.022 0.000 1.026 130 R CA -0.992 55.097 56.100 -0.018 0.000 0.901 130 R CB 1.198 31.494 30.300 -0.008 0.000 1.243 130 R HN 0.608 nan 8.270 nan 0.000 0.463 131 G N -0.081 108.694 108.800 -0.042 0.000 2.390 131 G HA2 0.399 4.358 3.960 -0.002 0.000 0.270 131 G HA3 0.399 4.358 3.960 -0.002 0.000 0.270 131 G C 0.560 175.426 174.900 -0.056 0.000 1.211 131 G CA -0.278 44.784 45.100 -0.063 0.000 0.842 131 G HN 0.677 nan 8.290 nan 0.000 0.519 132 V N -0.830 119.023 119.914 -0.102 0.000 3.612 132 V HA 0.481 4.600 4.120 -0.002 0.000 0.268 132 V C 0.681 176.533 176.094 -0.404 0.000 1.365 132 V CA 0.853 63.050 62.300 -0.172 0.000 1.044 132 V CB -0.292 31.463 31.823 -0.113 0.000 0.820 132 V HN 1.052 nan 8.190 nan 0.000 0.444 133 S N 0.415 115.862 115.700 -0.421 0.000 2.547 133 S HA 0.509 4.978 4.470 -0.002 0.000 0.270 133 S C -0.336 174.136 174.600 -0.214 0.000 1.150 133 S CA 0.190 58.130 58.200 -0.433 0.000 0.850 133 S CB 1.972 64.607 63.200 -0.942 0.000 1.118 133 S HN 0.422 nan 8.310 nan 0.000 0.461 134 D N -0.210 120.133 120.400 -0.095 0.000 2.449 134 D HA 0.186 4.825 4.640 -0.002 0.000 0.210 134 D C -0.030 176.306 176.300 0.061 0.000 1.094 134 D CA 0.330 54.312 54.000 -0.029 0.000 0.846 134 D CB 0.098 40.891 40.800 -0.012 0.000 1.003 134 D HN 0.542 nan 8.370 nan 0.000 0.504 135 Y N 0.282 120.534 120.300 -0.080 0.000 2.519 135 Y HA 0.358 4.907 4.550 -0.002 0.000 0.336 135 Y C -2.346 173.563 175.900 0.016 0.000 1.089 135 Y CA -1.828 56.230 58.100 -0.070 0.000 1.025 135 Y CB 2.391 40.816 38.460 -0.058 0.000 1.318 135 Y HN -0.349 nan 8.280 nan 0.000 0.452 136 P HA 0.080 nan 4.420 nan 0.000 0.245 136 P C -0.680 176.206 177.300 -0.690 0.000 1.212 136 P CA 0.771 63.044 63.100 -1.378 0.000 0.774 136 P CB 0.797 31.406 31.700 -1.818 0.000 0.999 137 V N 0.477 120.204 119.914 -0.313 0.000 3.087 137 V HA 0.250 4.369 4.120 -0.002 0.000 0.306 137 V C -0.166 175.848 176.094 -0.133 0.000 1.187 137 V CA -1.059 61.116 62.300 -0.208 0.000 0.999 137 V CB 2.882 34.600 31.823 -0.176 0.000 1.049 137 V HN -0.201 nan 8.190 nan 0.000 0.431 138 I N 2.786 123.286 120.570 -0.118 0.000 2.496 138 I HA 0.516 4.685 4.170 -0.002 0.000 0.285 138 I C 0.778 176.833 176.117 -0.104 0.000 1.080 138 I CA 0.532 61.769 61.300 -0.105 0.000 1.404 138 I CB 0.673 38.629 38.000 -0.074 0.000 1.403 138 I HN 0.747 nan 8.210 nan 0.000 0.539 139 G N 6.993 115.699 108.800 -0.158 0.000 2.662 139 G HA2 0.721 4.680 3.960 -0.002 0.000 0.302 139 G HA3 0.721 4.680 3.960 -0.002 0.000 0.302 139 G C -1.296 173.555 174.900 -0.081 0.000 1.389 139 G CA -0.473 44.544 45.100 -0.137 0.000 0.998 139 G HN 0.438 nan 8.290 nan 0.000 0.502 140 L N 1.006 122.257 121.223 0.047 0.000 2.431 140 L HA 0.549 4.888 4.340 -0.002 0.000 0.266 140 L C -0.526 176.449 176.870 0.175 0.000 0.978 140 L CA -0.791 54.090 54.840 0.070 0.000 0.822 140 L CB 2.942 45.031 42.059 0.050 0.000 1.310 140 L HN 0.595 nan 8.230 nan 0.000 0.409 141 E N 3.039 123.304 120.200 0.107 0.000 2.171 141 E HA 0.607 4.956 4.350 -0.002 0.000 0.271 141 E C -1.769 174.789 176.600 -0.070 0.000 0.916 141 E CA -0.788 55.590 56.400 -0.036 0.000 0.774 141 E CB 1.719 31.398 29.700 -0.036 0.000 1.128 141 E HN 0.380 nan 8.360 nan 0.000 0.403 142 L N 4.460 125.594 121.223 -0.149 0.000 2.319 142 L HA 0.475 4.814 4.340 -0.002 0.000 0.281 142 L C 0.023 176.754 176.870 -0.231 0.000 1.005 142 L CA -0.398 54.370 54.840 -0.120 0.000 0.828 142 L CB 1.424 43.437 42.059 -0.075 0.000 1.227 142 L HN 0.395 nan 8.230 nan 0.000 0.415 143 R N 2.457 122.815 120.500 -0.235 0.000 2.308 143 R HA 0.749 5.088 4.340 -0.002 0.000 0.305 143 R C -0.542 175.659 176.300 -0.165 0.000 1.053 143 R CA -0.535 55.384 56.100 -0.302 0.000 0.957 143 R CB 1.575 31.662 30.300 -0.354 0.000 1.022 143 R HN 0.549 nan 8.270 nan 0.000 0.461 144 V N -1.282 118.559 119.914 -0.122 0.000 3.078 144 V HA 0.588 4.707 4.120 -0.002 0.000 0.311 144 V C -0.558 175.542 176.094 0.010 0.000 1.138 144 V CA -0.898 61.371 62.300 -0.053 0.000 1.007 144 V CB 2.493 34.278 31.823 -0.063 0.000 1.045 144 V HN 0.609 nan 8.190 nan 0.000 0.432 145 S N 1.545 117.252 115.700 0.012 0.000 2.566 145 S HA 0.696 5.165 4.470 -0.002 0.000 0.324 145 S C -0.478 174.137 174.600 0.026 0.000 1.081 145 S CA -0.482 57.745 58.200 0.044 0.000 1.105 145 S CB 1.264 64.481 63.200 0.029 0.000 0.981 145 S HN 0.781 nan 8.310 nan 0.000 0.464 146 V N 5.513 125.460 119.914 0.054 0.000 2.394 146 V HA 0.370 4.489 4.120 -0.002 0.000 0.282 146 V C -2.208 173.889 176.094 0.005 0.000 1.031 146 V CA -2.147 60.137 62.300 -0.027 0.000 0.881 146 V CB 1.062 32.770 31.823 -0.192 0.000 0.982 146 V HN 0.584 nan 8.190 nan 0.000 0.451 147 P HA 0.183 nan 4.420 nan 0.000 0.265 147 P C -2.578 174.723 177.300 0.002 0.000 1.193 147 P CA -0.921 62.178 63.100 -0.003 0.000 0.765 147 P CB -0.260 31.431 31.700 -0.014 0.000 0.823 148 P HA 0.028 nan 4.420 nan 0.000 0.264 148 P C 1.088 178.393 177.300 0.008 0.000 1.183 148 P CA 1.303 64.417 63.100 0.023 0.000 0.763 148 P CB 0.083 31.796 31.700 0.021 0.000 0.807 149 G N 2.580 111.385 108.800 0.009 0.000 2.225 149 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.254 149 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.254 149 G C 0.991 175.880 174.900 -0.018 0.000 0.988 149 G CA 0.307 45.407 45.100 -0.001 0.000 0.625 149 G HN 0.730 nan 8.290 nan 0.000 0.527 150 A N 0.876 123.676 122.820 -0.034 0.000 2.218 150 A HA 0.321 4.640 4.320 -0.002 0.000 0.209 150 A C 1.958 179.491 177.584 -0.086 0.000 1.168 150 A CA 1.683 53.688 52.037 -0.055 0.000 0.804 150 A CB -0.264 18.699 19.000 -0.061 0.000 0.834 150 A HN 0.746 nan 8.150 nan 0.000 0.482 151 D N -0.078 120.264 120.400 -0.097 0.000 2.224 151 D HA -0.087 4.552 4.640 -0.002 0.000 0.205 151 D C 1.551 177.800 176.300 -0.085 0.000 0.965 151 D CA 1.333 55.237 54.000 -0.159 0.000 0.852 151 D CB -0.323 40.354 40.800 -0.205 0.000 0.947 151 D HN 0.461 nan 8.370 nan 0.000 0.494 152 E N 1.743 121.919 120.200 -0.042 0.000 2.017 152 E HA -0.020 4.329 4.350 -0.002 0.000 0.193 152 E C 2.325 178.905 176.600 -0.032 0.000 0.997 152 E CA 1.744 58.130 56.400 -0.024 0.000 0.804 152 E CB -1.169 28.524 29.700 -0.012 0.000 0.757 152 E HN 0.484 nan 8.360 nan 0.000 0.448 153 A N -0.075 122.723 122.820 -0.037 0.000 2.024 153 A HA 0.075 4.393 4.320 -0.002 0.000 0.220 153 A C 2.427 179.982 177.584 -0.049 0.000 1.164 153 A CA 1.785 53.799 52.037 -0.038 0.000 0.643 153 A CB -0.432 18.546 19.000 -0.037 0.000 0.806 153 A HN 0.550 nan 8.150 nan 0.000 0.451 154 L N 0.007 121.189 121.223 -0.068 0.000 2.072 154 L HA -0.090 4.249 4.340 -0.002 0.000 0.205 154 L C 2.498 179.331 176.870 -0.062 0.000 1.079 154 L CA 1.814 56.605 54.840 -0.081 0.000 0.752 154 L CB -0.491 41.493 42.059 -0.124 0.000 0.906 154 L HN 0.382 nan 8.230 nan 0.000 0.436 155 R N -1.443 119.027 120.500 -0.050 0.000 2.081 155 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 155 R C 2.045 178.333 176.300 -0.020 0.000 1.131 155 R CA 1.751 57.837 56.100 -0.024 0.000 0.960 155 R CB -1.273 29.024 30.300 -0.006 0.000 0.856 155 R HN 0.354 nan 8.270 nan 0.000 0.436 156 T N 1.408 115.948 114.554 -0.023 0.000 2.708 156 T HA -0.123 4.226 4.350 -0.002 0.000 0.266 156 T C 2.069 176.755 174.700 -0.024 0.000 1.037 156 T CA 1.593 63.682 62.100 -0.019 0.000 1.146 156 T CB -0.258 68.599 68.868 -0.019 0.000 0.865 156 T HN 0.422 nan 8.240 nan 0.000 0.435 157 A N 1.104 123.905 122.820 -0.033 0.000 1.902 157 A HA 0.029 4.348 4.320 -0.002 0.000 0.217 157 A C 2.241 179.802 177.584 -0.039 0.000 1.181 157 A CA 1.218 53.233 52.037 -0.037 0.000 0.623 157 A CB -0.803 18.170 19.000 -0.045 0.000 0.818 157 A HN 0.495 nan 8.150 nan 0.000 0.443 158 L N -0.218 120.981 121.223 -0.039 0.000 2.376 158 L HA -0.111 4.228 4.340 -0.002 0.000 0.219 158 L C 1.961 178.820 176.870 -0.019 0.000 1.133 158 L CA 0.470 55.289 54.840 -0.036 0.000 0.816 158 L CB -0.541 41.496 42.059 -0.038 0.000 0.933 158 L HN 0.343 nan 8.230 nan 0.000 0.449 159 N N 0.361 119.052 118.700 -0.014 0.000 2.142 159 N HA -0.166 4.573 4.740 -0.002 0.000 0.186 159 N C 1.864 177.364 175.510 -0.016 0.000 1.023 159 N CA 0.971 54.017 53.050 -0.007 0.000 0.852 159 N CB -0.195 38.291 38.487 -0.003 0.000 0.998 159 N HN 0.290 nan 8.380 nan 0.000 0.424 160 R N 0.929 121.415 120.500 -0.023 0.000 2.070 160 R HA -0.039 4.300 4.340 -0.002 0.000 0.233 160 R C 1.887 178.163 176.300 -0.041 0.000 1.137 160 R CA 1.065 57.147 56.100 -0.030 0.000 0.945 160 R CB -0.327 29.956 30.300 -0.029 0.000 0.845 160 R HN -0.062 nan 8.270 nan 0.000 0.430 161 V N 0.534 120.423 119.914 -0.041 0.000 2.324 161 V HA -0.296 3.823 4.120 -0.002 0.000 0.250 161 V C 2.425 178.491 176.094 -0.046 0.000 1.060 161 V CA 2.192 64.463 62.300 -0.048 0.000 1.042 161 V CB -0.630 31.164 31.823 -0.049 0.000 0.650 161 V HN 0.506 nan 8.190 nan 0.000 0.450 162 S N 0.409 116.094 115.700 -0.025 0.000 2.359 162 S HA -0.225 4.244 4.470 -0.002 0.000 0.224 162 S C 2.299 176.879 174.600 -0.033 0.000 1.035 162 S CA 2.358 60.554 58.200 -0.007 0.000 1.018 162 S CB -0.408 62.801 63.200 0.015 0.000 0.876 162 S HN 0.836 nan 8.310 nan 0.000 0.448 163 S N 0.528 116.203 115.700 -0.042 0.000 2.406 163 S HA 0.030 4.499 4.470 -0.002 0.000 0.228 163 S C 1.675 176.195 174.600 -0.134 0.000 1.020 163 S CA 0.988 59.157 58.200 -0.052 0.000 0.965 163 S CB -0.601 62.583 63.200 -0.028 0.000 0.798 163 S HN 0.700 nan 8.310 nan 0.000 0.488 164 E N 0.790 120.900 120.200 -0.150 0.000 2.158 164 E HA -0.004 4.345 4.350 -0.002 0.000 0.191 164 E C 1.523 177.891 176.600 -0.388 0.000 0.982 164 E CA 0.928 57.201 56.400 -0.210 0.000 0.823 164 E CB 0.041 29.670 29.700 -0.118 0.000 0.766 164 E HN 0.558 nan 8.360 nan 0.000 0.468 165 E N -0.179 119.835 120.200 -0.310 0.000 2.498 165 E HA 0.018 4.367 4.350 -0.002 0.000 0.203 165 E C -0.451 176.035 176.600 -0.189 0.000 1.013 165 E CA 0.041 56.289 56.400 -0.253 0.000 0.927 165 E CB 0.432 30.090 29.700 -0.071 0.000 1.012 165 E HN 0.279 nan 8.360 nan 0.000 0.482 166 H N -0.858 118.235 119.070 0.038 0.000 2.826 166 H HA -0.119 4.436 4.556 -0.002 0.000 0.306 166 H C 0.124 175.509 175.328 0.094 0.000 1.235 166 H CA 0.876 56.952 56.048 0.046 0.000 1.150 166 H CB -2.696 27.095 29.762 0.048 0.000 1.409 166 H HN 0.098 nan 8.280 nan 0.000 0.420 167 V N -2.712 117.296 119.914 0.156 0.000 2.914 167 V HA 0.633 4.752 4.120 -0.002 0.000 0.314 167 V C 0.306 176.492 176.094 0.152 0.000 1.084 167 V CA -1.161 61.253 62.300 0.189 0.000 0.963 167 V CB 3.086 35.008 31.823 0.165 0.000 1.025 167 V HN -0.025 nan 8.190 nan 0.000 0.432 168 D N 1.968 122.487 120.400 0.200 0.000 2.304 168 D HA 0.604 5.243 4.640 -0.002 0.000 0.250 168 D C -0.487 175.907 176.300 0.158 0.000 1.107 168 D CA 0.107 54.204 54.000 0.162 0.000 0.885 168 D CB 1.834 42.757 40.800 0.204 0.000 1.192 168 D HN 0.573 nan 8.370 nan 0.000 0.436 169 V N 1.001 120.989 119.914 0.124 0.000 2.488 169 V HA 0.617 4.736 4.120 -0.002 0.000 0.293 169 V C -0.351 175.813 176.094 0.116 0.000 1.027 169 V CA -0.938 61.431 62.300 0.115 0.000 0.862 169 V CB 1.613 33.469 31.823 0.056 0.000 1.008 169 V HN 0.674 nan 8.190 nan 0.000 0.428 170 A N 4.589 127.510 122.820 0.167 0.000 2.318 170 A HA 0.885 5.203 4.320 -0.002 0.000 0.317 170 A C -0.723 176.950 177.584 0.149 0.000 1.159 170 A CA -0.585 51.559 52.037 0.177 0.000 0.799 170 A CB 1.556 20.714 19.000 0.263 0.000 1.194 170 A HN 0.709 nan 8.150 nan 0.000 0.479 171 V N 3.026 123.002 119.914 0.103 0.000 2.394 171 V HA 0.450 4.569 4.120 -0.002 0.000 0.282 171 V C -0.086 176.095 176.094 0.145 0.000 1.031 171 V CA -0.249 62.100 62.300 0.081 0.000 0.881 171 V CB 0.919 32.759 31.823 0.028 0.000 0.982 171 V HN 0.990 nan 8.190 nan 0.000 0.451 172 E N 2.132 122.436 120.200 0.173 0.000 2.343 172 E HA 0.386 4.735 4.350 -0.002 0.000 0.270 172 E C -1.421 175.289 176.600 0.183 0.000 0.895 172 E CA -0.990 55.527 56.400 0.195 0.000 0.767 172 E CB 2.268 32.100 29.700 0.221 0.000 1.248 172 E HN 0.665 nan 8.360 nan 0.000 0.440 173 D N 0.642 121.095 120.400 0.089 0.000 2.493 173 D HA -0.060 4.579 4.640 -0.002 0.000 0.240 173 D C -0.760 175.547 176.300 0.012 0.000 1.142 173 D CA 0.854 54.789 54.000 -0.108 0.000 0.872 173 D CB 0.352 41.108 40.800 -0.073 0.000 1.173 173 D HN 0.353 nan 8.370 nan 0.000 0.467 174 Y N 2.453 122.630 120.300 -0.205 0.000 2.696 174 Y HA 0.157 4.706 4.550 -0.002 0.000 0.260 174 Y C 0.170 176.017 175.900 -0.089 0.000 1.165 174 Y CA -0.310 57.730 58.100 -0.100 0.000 1.189 174 Y CB -0.117 38.293 38.460 -0.083 0.000 1.180 174 Y HN 0.343 nan 8.280 nan 0.000 0.538 175 T N -2.465 112.002 114.554 -0.146 0.000 2.816 175 T HA 0.106 4.455 4.350 -0.002 0.000 0.282 175 T C 1.274 175.862 174.700 -0.187 0.000 0.993 175 T CA -0.538 61.469 62.100 -0.156 0.000 0.994 175 T CB 1.137 69.941 68.868 -0.107 0.000 1.025 175 T HN 0.167 nan 8.240 nan 0.000 0.529 176 L N 0.717 121.846 121.223 -0.156 0.000 1.990 176 L HA -0.097 4.242 4.340 -0.002 0.000 0.213 176 L C 2.676 179.478 176.870 -0.113 0.000 1.072 176 L CA 1.898 56.654 54.840 -0.141 0.000 0.755 176 L CB -1.072 40.926 42.059 -0.101 0.000 0.889 176 L HN 0.821 nan 8.230 nan 0.000 0.432 177 E N -1.077 119.069 120.200 -0.090 0.000 2.008 177 E HA -0.234 4.115 4.350 -0.002 0.000 0.191 177 E C 2.304 178.860 176.600 -0.072 0.000 0.986 177 E CA 1.345 57.700 56.400 -0.076 0.000 0.807 177 E CB -0.256 29.407 29.700 -0.063 0.000 0.766 177 E HN 0.505 nan 8.360 nan 0.000 0.450 178 R N 2.061 122.522 120.500 -0.066 0.000 2.154 178 R HA -0.193 4.146 4.340 -0.002 0.000 0.248 178 R C 2.082 178.362 176.300 -0.033 0.000 1.155 178 R CA 2.271 58.343 56.100 -0.046 0.000 0.979 178 R CB -1.409 28.865 30.300 -0.043 0.000 0.869 178 R HN 0.346 nan 8.270 nan 0.000 0.452 179 R N -0.554 119.915 120.500 -0.052 0.000 2.334 179 R HA 0.403 4.742 4.340 -0.002 0.000 0.216 179 R C 0.945 177.226 176.300 -0.033 0.000 0.905 179 R CA 0.672 56.756 56.100 -0.025 0.000 1.064 179 R CB 0.102 30.365 30.300 -0.062 0.000 1.046 179 R HN 0.280 nan 8.270 nan 0.000 0.508 180 A N 2.803 125.584 122.820 -0.065 0.000 3.091 180 A HA 0.205 4.523 4.320 -0.002 0.000 0.264 180 A C -0.515 176.998 177.584 -0.118 0.000 1.673 180 A CA -0.482 51.506 52.037 -0.082 0.000 1.362 180 A CB -0.115 18.829 19.000 -0.092 0.000 1.137 180 A HN 0.053 nan 8.150 nan 0.000 0.617 181 K N 0.805 121.149 120.400 -0.093 0.000 2.448 181 K HA 0.168 4.486 4.320 -0.002 0.000 0.278 181 K C 0.605 176.913 176.600 -0.487 0.000 1.009 181 K CA 0.354 56.553 56.287 -0.145 0.000 0.995 181 K CB 0.638 33.177 32.500 0.066 0.000 0.917 181 K HN 0.659 nan 8.250 nan 0.000 0.481 182 R N 1.306 121.486 120.500 -0.535 0.000 2.539 182 R HA 0.293 4.632 4.340 -0.002 0.000 0.342 182 R C -0.193 175.765 176.300 -0.570 0.000 0.941 182 R CA -0.216 55.445 56.100 -0.732 0.000 1.146 182 R CB 0.597 30.660 30.300 -0.395 0.000 1.541 182 R HN 0.399 nan 8.270 nan 0.000 0.525 183 L N 0.585 121.614 121.223 -0.323 0.000 2.513 183 L HA 0.634 4.973 4.340 -0.002 0.000 0.261 183 L C -1.875 175.021 176.870 0.045 0.000 0.945 183 L CA -0.971 53.781 54.840 -0.146 0.000 0.848 183 L CB 2.480 44.310 42.059 -0.380 0.000 1.334 183 L HN 0.015 nan 8.230 nan 0.000 0.407 184 I N 4.764 125.418 120.570 0.139 0.000 2.686 184 I HA 0.680 4.849 4.170 -0.002 0.000 0.295 184 I C -1.299 174.863 176.117 0.075 0.000 1.114 184 I CA -0.674 60.651 61.300 0.041 0.000 1.038 184 I CB 2.243 40.222 38.000 -0.035 0.000 1.238 184 I HN 0.470 nan 8.210 nan 0.000 0.420 185 V N 2.940 122.815 119.914 -0.065 0.000 2.769 185 V HA 0.643 4.762 4.120 -0.002 0.000 0.312 185 V C -1.190 174.761 176.094 -0.237 0.000 1.061 185 V CA -0.623 61.696 62.300 0.031 0.000 0.931 185 V CB 1.692 33.596 31.823 0.136 0.000 1.010 185 V HN 0.564 nan 8.190 nan 0.000 0.433 186 F N 1.235 121.211 119.950 0.044 0.000 2.495 186 F HA 0.557 5.083 4.527 -0.002 0.000 0.327 186 F C 0.313 176.109 175.800 -0.006 0.000 1.103 186 F CA -0.453 57.544 58.000 -0.004 0.000 0.949 186 F CB 1.721 40.696 39.000 -0.041 0.000 1.142 186 F HN 0.805 nan 8.300 nan 0.000 0.457 187 D N 1.241 121.731 120.400 0.151 0.000 2.400 187 D HA 0.170 4.808 4.640 -0.002 0.000 0.238 187 D C 0.541 176.896 176.300 0.092 0.000 1.157 187 D CA 0.056 54.107 54.000 0.085 0.000 0.889 187 D CB 1.297 42.126 40.800 0.048 0.000 1.199 187 D HN 0.239 nan 8.370 nan 0.000 0.436 188 V N 1.711 121.646 119.914 0.035 0.000 2.326 188 V HA -0.018 4.101 4.120 -0.002 0.000 0.237 188 V C 0.247 176.347 176.094 0.010 0.000 1.044 188 V CA 0.992 63.297 62.300 0.008 0.000 1.035 188 V CB -0.674 31.139 31.823 -0.016 0.000 0.675 188 V HN 0.631 nan 8.190 nan 0.000 0.470 189 D N 1.030 121.436 120.400 0.009 0.000 2.363 189 D HA 0.316 4.955 4.640 -0.002 0.000 0.263 189 D C 0.662 176.990 176.300 0.047 0.000 1.258 189 D CA 0.825 54.839 54.000 0.023 0.000 0.907 189 D CB 0.503 41.315 40.800 0.020 0.000 1.107 189 D HN 0.335 nan 8.370 nan 0.000 0.495 190 S N 0.390 116.124 115.700 0.055 0.000 3.228 190 S HA -0.211 4.258 4.470 -0.002 0.000 0.282 190 S C 1.185 175.886 174.600 0.168 0.000 1.286 190 S CA 1.307 59.563 58.200 0.093 0.000 1.066 190 S CB -1.393 61.854 63.200 0.078 0.000 1.277 190 S HN 0.636 nan 8.310 nan 0.000 0.661 191 T N 0.510 115.132 114.554 0.113 0.000 3.499 191 T HA 0.335 4.684 4.350 -0.002 0.000 0.227 191 T C 1.434 176.083 174.700 -0.086 0.000 0.946 191 T CA 0.519 62.676 62.100 0.095 0.000 1.368 191 T CB -0.199 68.742 68.868 0.123 0.000 1.227 191 T HN 0.143 nan 8.240 nan 0.000 0.398 192 L N 1.427 122.596 121.223 -0.091 0.000 2.179 192 L HA 0.331 4.670 4.340 -0.002 0.000 0.208 192 L C 0.141 176.923 176.870 -0.146 0.000 1.096 192 L CA 1.101 55.810 54.840 -0.219 0.000 0.779 192 L CB 0.161 42.075 42.059 -0.241 0.000 0.922 192 L HN 0.033 nan 8.230 nan 0.000 0.443 193 V N 0.520 120.394 119.914 -0.068 0.000 2.555 193 V HA 0.285 4.404 4.120 -0.002 0.000 0.302 193 V C -0.291 175.801 176.094 -0.003 0.000 1.038 193 V CA -0.952 61.325 62.300 -0.038 0.000 0.887 193 V CB 1.714 33.521 31.823 -0.027 0.000 0.991 193 V HN 0.144 nan 8.190 nan 0.000 0.434 194 Q N 2.682 122.483 119.800 0.001 0.000 2.311 194 Q HA 0.447 4.786 4.340 -0.002 0.000 0.272 194 Q C 0.859 176.872 176.000 0.021 0.000 1.012 194 Q CA 0.942 56.756 55.803 0.019 0.000 0.891 194 Q CB 0.757 29.502 28.738 0.011 0.000 1.201 194 Q HN 1.160 nan 8.270 nan 0.000 0.391 195 G N 2.501 111.319 108.800 0.029 0.000 2.693 195 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.226 195 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.226 195 G C -0.945 173.975 174.900 0.034 0.000 1.354 195 G CA -0.773 44.344 45.100 0.028 0.000 0.873 195 G HN 0.584 nan 8.290 nan 0.000 0.562 196 E N -0.247 119.976 120.200 0.038 0.000 2.185 196 E HA 0.439 4.788 4.350 -0.002 0.000 0.261 196 E C 1.359 177.995 176.600 0.060 0.000 0.879 196 E CA -0.545 55.883 56.400 0.048 0.000 0.756 196 E CB 1.590 31.320 29.700 0.050 0.000 1.152 196 E HN 0.377 nan 8.360 nan 0.000 0.416 197 V N 3.554 123.511 119.914 0.071 0.000 2.407 197 V HA -0.220 3.899 4.120 -0.002 0.000 0.248 197 V C 2.118 178.300 176.094 0.148 0.000 1.055 197 V CA 1.473 63.835 62.300 0.103 0.000 1.049 197 V CB -0.357 31.542 31.823 0.126 0.000 0.662 197 V HN 0.674 nan 8.190 nan 0.000 0.455 198 I N -0.391 120.285 120.570 0.176 0.000 2.493 198 I HA -0.203 3.966 4.170 -0.002 0.000 0.254 198 I C 2.402 178.585 176.117 0.111 0.000 1.160 198 I CA 1.393 62.821 61.300 0.214 0.000 1.445 198 I CB 0.074 38.215 38.000 0.236 0.000 1.086 198 I HN 0.403 nan 8.210 nan 0.000 0.433 199 E N 0.233 120.481 120.200 0.080 0.000 2.107 199 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 199 E C 2.220 178.844 176.600 0.041 0.000 0.982 199 E CA 1.345 57.776 56.400 0.051 0.000 0.809 199 E CB -0.057 29.668 29.700 0.041 0.000 0.756 199 E HN 0.499 nan 8.360 nan 0.000 0.459 200 M N 0.337 119.964 119.600 0.046 0.000 2.159 200 M HA -0.156 4.323 4.480 -0.002 0.000 0.263 200 M C 2.167 178.484 176.300 0.028 0.000 1.063 200 M CA 1.264 56.585 55.300 0.035 0.000 1.110 200 M CB -0.183 32.440 32.600 0.038 0.000 1.374 200 M HN 0.112 nan 8.290 nan 0.000 0.411 201 L N -0.260 120.986 121.223 0.039 0.000 2.056 201 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 201 L C 2.866 179.736 176.870 -0.001 0.000 1.078 201 L CA 1.117 55.963 54.840 0.010 0.000 0.749 201 L CB -0.837 41.220 42.059 -0.003 0.000 0.901 201 L HN 0.291 nan 8.230 nan 0.000 0.433 202 A N 0.024 122.851 122.820 0.012 0.000 1.933 202 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 202 A C 2.538 180.123 177.584 0.002 0.000 1.175 202 A CA 1.556 53.596 52.037 0.004 0.000 0.628 202 A CB -0.708 18.300 19.000 0.014 0.000 0.814 202 A HN 0.388 nan 8.150 nan 0.000 0.444 203 A N 0.110 122.934 122.820 0.007 0.000 1.986 203 A HA -0.199 4.120 4.320 -0.002 0.000 0.220 203 A C 2.034 179.618 177.584 -0.001 0.000 1.171 203 A CA 1.806 53.845 52.037 0.004 0.000 0.640 203 A CB -0.405 18.599 19.000 0.007 0.000 0.811 203 A HN 0.457 nan 8.150 nan 0.000 0.451 204 K N -0.365 120.032 120.400 -0.004 0.000 2.209 204 K HA -0.058 4.261 4.320 -0.002 0.000 0.204 204 K C 1.759 178.352 176.600 -0.012 0.000 1.048 204 K CA 1.214 57.496 56.287 -0.009 0.000 0.940 204 K CB -0.352 32.140 32.500 -0.013 0.000 0.729 204 K HN 0.480 nan 8.250 nan 0.000 0.451 205 A N 0.267 123.079 122.820 -0.013 0.000 2.308 205 A HA 0.310 4.629 4.320 -0.002 0.000 0.217 205 A C 1.252 178.830 177.584 -0.010 0.000 1.216 205 A CA 0.664 52.693 52.037 -0.014 0.000 0.864 205 A CB -0.063 18.925 19.000 -0.019 0.000 0.902 205 A HN 0.347 nan 8.150 nan 0.000 0.499 206 G N -1.851 106.945 108.800 -0.007 0.000 2.160 206 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.251 206 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.251 206 G C 0.687 175.585 174.900 -0.003 0.000 1.008 206 G CA 0.423 45.521 45.100 -0.004 0.000 0.724 206 G HN 1.586 nan 8.290 nan 0.000 0.514 207 A N -0.730 122.088 122.820 -0.003 0.000 2.564 207 A HA 0.645 4.964 4.320 -0.002 0.000 0.279 207 A C 1.304 178.890 177.584 0.003 0.000 1.232 207 A CA 1.274 53.310 52.037 -0.001 0.000 0.950 207 A CB 0.055 19.052 19.000 -0.004 0.000 1.138 207 A HN 0.532 nan 8.150 nan 0.000 0.526 208 E N 0.399 120.602 120.200 0.005 0.000 2.097 208 E HA -0.190 4.159 4.350 -0.002 0.000 0.196 208 E C 1.933 178.539 176.600 0.010 0.000 1.000 208 E CA 1.550 57.956 56.400 0.009 0.000 0.804 208 E CB -0.201 29.505 29.700 0.009 0.000 0.740 208 E HN 0.555 nan 8.360 nan 0.000 0.454 209 G N 0.319 109.123 108.800 0.006 0.000 2.404 209 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.215 209 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.215 209 G C 1.396 176.300 174.900 0.006 0.000 1.174 209 G CA 0.783 45.887 45.100 0.006 0.000 0.780 209 G HN 0.296 nan 8.290 nan 0.000 0.537 210 Q N 0.064 119.867 119.800 0.004 0.000 2.014 210 Q HA -0.142 4.197 4.340 -0.002 0.000 0.207 210 Q C 2.776 178.780 176.000 0.006 0.000 0.993 210 Q CA 1.827 57.632 55.803 0.003 0.000 0.850 210 Q CB -0.665 28.073 28.738 0.000 0.000 0.916 210 Q HN 0.357 nan 8.270 nan 0.000 0.417 211 V N 1.297 121.216 119.914 0.009 0.000 2.343 211 V HA -0.279 3.840 4.120 -0.002 0.000 0.247 211 V C 2.395 178.501 176.094 0.021 0.000 1.051 211 V CA 1.769 64.078 62.300 0.016 0.000 1.036 211 V CB -1.136 30.700 31.823 0.023 0.000 0.654 211 V HN 0.443 nan 8.190 nan 0.000 0.451 212 A N 0.163 122.995 122.820 0.020 0.000 1.883 212 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 212 A C 2.456 180.051 177.584 0.018 0.000 1.186 212 A CA 2.276 54.325 52.037 0.021 0.000 0.624 212 A CB -0.888 18.122 19.000 0.017 0.000 0.822 212 A HN 0.583 nan 8.150 nan 0.000 0.444 213 A N -0.190 122.638 122.820 0.013 0.000 1.908 213 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 213 A C 2.152 179.744 177.584 0.013 0.000 1.181 213 A CA 1.636 53.680 52.037 0.011 0.000 0.627 213 A CB -0.573 18.431 19.000 0.007 0.000 0.818 213 A HN 0.513 nan 8.150 nan 0.000 0.445 214 I N -0.679 119.897 120.570 0.011 0.000 2.286 214 I HA -0.182 3.987 4.170 -0.002 0.000 0.245 214 I C 2.533 178.661 176.117 0.019 0.000 1.104 214 I CA 1.661 62.967 61.300 0.009 0.000 1.397 214 I CB -0.751 37.248 38.000 -0.002 0.000 1.072 214 I HN 0.277 nan 8.210 nan 0.000 0.417 215 T N 0.445 115.015 114.554 0.027 0.000 2.684 215 T HA -0.188 4.161 4.350 -0.002 0.000 0.267 215 T C 1.460 176.189 174.700 0.049 0.000 1.036 215 T CA 1.673 63.800 62.100 0.046 0.000 1.148 215 T CB -0.330 68.568 68.868 0.051 0.000 0.863 215 T HN 0.302 nan 8.240 nan 0.000 0.436 216 D N 1.373 121.793 120.400 0.035 0.000 2.117 216 D HA 0.003 4.642 4.640 -0.002 0.000 0.197 216 D C 2.407 178.725 176.300 0.031 0.000 0.987 216 D CA 1.205 55.223 54.000 0.030 0.000 0.829 216 D CB -0.673 40.139 40.800 0.020 0.000 0.961 216 D HN 0.395 nan 8.370 nan 0.000 0.460 217 A N 1.266 124.103 122.820 0.028 0.000 1.873 217 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 217 A C 2.342 179.951 177.584 0.042 0.000 1.193 217 A CA 2.841 54.894 52.037 0.028 0.000 0.629 217 A CB -0.926 18.086 19.000 0.020 0.000 0.826 217 A HN 0.268 nan 8.150 nan 0.000 0.447 218 A N -1.461 121.393 122.820 0.056 0.000 1.898 218 A HA -0.042 4.276 4.320 -0.002 0.000 0.216 218 A C 2.101 179.753 177.584 0.112 0.000 1.181 218 A CA 1.871 53.966 52.037 0.096 0.000 0.620 218 A CB -0.430 18.642 19.000 0.119 0.000 0.819 218 A HN 0.426 nan 8.150 nan 0.000 0.442 219 M N -0.418 119.237 119.600 0.092 0.000 2.374 219 M HA -0.012 4.466 4.480 -0.002 0.000 0.264 219 M C 1.806 178.133 176.300 0.045 0.000 1.067 219 M CA 1.078 56.420 55.300 0.069 0.000 1.103 219 M CB -1.075 31.560 32.600 0.058 0.000 1.402 219 M HN 0.378 nan 8.290 nan 0.000 0.444 220 R N -0.410 120.114 120.500 0.039 0.000 2.297 220 R HA 0.181 4.520 4.340 -0.002 0.000 0.197 220 R C 0.999 177.316 176.300 0.029 0.000 0.943 220 R CA 0.609 56.726 56.100 0.027 0.000 1.038 220 R CB 0.076 30.388 30.300 0.020 0.000 0.957 220 R HN 0.544 nan 8.270 nan 0.000 0.484 221 G N 1.426 110.251 108.800 0.042 0.000 2.130 221 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.216 221 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.216 221 G C 0.377 175.300 174.900 0.039 0.000 0.999 221 G CA 0.166 45.292 45.100 0.043 0.000 0.686 221 G HN 0.429 nan 8.290 nan 0.000 0.515 222 E N -0.919 119.304 120.200 0.038 0.000 2.340 222 E HA 0.314 4.663 4.350 -0.002 0.000 0.194 222 E C 1.002 177.621 176.600 0.031 0.000 0.996 222 E CA 0.354 56.772 56.400 0.029 0.000 0.869 222 E CB 0.545 30.259 29.700 0.023 0.000 0.835 222 E HN 0.549 nan 8.360 nan 0.000 0.493 223 L N 1.008 122.255 121.223 0.041 0.000 2.341 223 L HA 0.290 4.629 4.340 -0.002 0.000 0.267 223 L C -0.424 176.480 176.870 0.056 0.000 1.009 223 L CA -1.158 53.704 54.840 0.036 0.000 0.819 223 L CB 1.897 43.969 42.059 0.023 0.000 1.323 223 L HN -0.148 nan 8.230 nan 0.000 0.425 224 D N 0.228 120.655 120.400 0.044 0.000 2.450 224 D HA -0.081 4.558 4.640 -0.002 0.000 0.247 224 D C 0.785 177.131 176.300 0.077 0.000 1.162 224 D CA 0.234 54.273 54.000 0.065 0.000 0.879 224 D CB 0.622 41.445 40.800 0.039 0.000 1.163 224 D HN 0.355 nan 8.370 nan 0.000 0.472 225 F N 4.568 124.523 119.950 0.010 0.000 2.095 225 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 225 F C 2.028 177.836 175.800 0.013 0.000 1.104 225 F CA 1.959 59.964 58.000 0.009 0.000 1.232 225 F CB -0.520 38.483 39.000 0.005 0.000 0.987 225 F HN 0.507 nan 8.300 nan 0.000 0.475 226 A N 0.138 122.926 122.820 -0.054 0.000 1.865 226 A HA -0.241 4.078 4.320 -0.002 0.000 0.217 226 A C 2.279 179.761 177.584 -0.169 0.000 1.191 226 A CA 2.952 54.912 52.037 -0.128 0.000 0.623 226 A CB -1.714 17.304 19.000 0.030 0.000 0.826 226 A HN 0.550 nan 8.150 nan 0.000 0.444 227 Q N -0.225 119.519 119.800 -0.093 0.000 2.112 227 Q HA -0.234 4.105 4.340 -0.002 0.000 0.206 227 Q C 2.448 178.379 176.000 -0.115 0.000 0.987 227 Q CA 3.016 58.773 55.803 -0.077 0.000 0.858 227 Q CB -1.568 27.148 28.738 -0.038 0.000 0.905 227 Q HN 1.251 nan 8.270 nan 0.000 0.420 228 S N -0.443 115.159 115.700 -0.163 0.000 2.383 228 S HA -0.066 4.403 4.470 -0.002 0.000 0.227 228 S C 2.046 176.506 174.600 -0.235 0.000 1.026 228 S CA 1.352 59.451 58.200 -0.168 0.000 0.981 228 S CB -0.326 62.789 63.200 -0.142 0.000 0.818 228 S HN 0.609 nan 8.310 nan 0.000 0.472 229 L N 1.712 122.679 121.223 -0.427 0.000 2.056 229 L HA 0.016 4.355 4.340 -0.002 0.000 0.207 229 L C 2.661 179.446 176.870 -0.142 0.000 1.078 229 L CA 1.817 56.434 54.840 -0.371 0.000 0.749 229 L CB -0.929 40.773 42.059 -0.595 0.000 0.901 229 L HN 0.365 nan 8.230 nan 0.000 0.433 230 Q N -1.083 118.642 119.800 -0.126 0.000 2.119 230 Q HA -0.230 4.109 4.340 -0.002 0.000 0.201 230 Q C 2.174 178.147 176.000 -0.045 0.000 0.972 230 Q CA 1.784 57.552 55.803 -0.059 0.000 0.847 230 Q CB -0.202 28.506 28.738 -0.049 0.000 0.903 230 Q HN 0.659 nan 8.270 nan 0.000 0.433 231 Q N 0.223 119.990 119.800 -0.054 0.000 2.119 231 Q HA -0.097 4.241 4.340 -0.002 0.000 0.201 231 Q C 2.031 178.015 176.000 -0.027 0.000 0.972 231 Q CA 0.949 56.730 55.803 -0.036 0.000 0.847 231 Q CB 0.033 28.750 28.738 -0.036 0.000 0.903 231 Q HN 0.264 nan 8.270 nan 0.000 0.433 232 R N -0.235 120.247 120.500 -0.029 0.000 2.075 232 R HA -0.041 4.298 4.340 -0.002 0.000 0.226 232 R C 2.313 178.618 176.300 0.007 0.000 1.114 232 R CA 1.041 57.139 56.100 -0.004 0.000 0.972 232 R CB -0.151 30.154 30.300 0.008 0.000 0.869 232 R HN 0.063 nan 8.270 nan 0.000 0.437 233 V N 1.260 121.182 119.914 0.014 0.000 2.358 233 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 233 V C 2.450 178.521 176.094 -0.037 0.000 1.047 233 V CA 1.802 64.096 62.300 -0.009 0.000 1.035 233 V CB -0.756 31.073 31.823 0.010 0.000 0.658 233 V HN 0.388 nan 8.190 nan 0.000 0.452 234 A N -0.560 122.244 122.820 -0.027 0.000 1.971 234 A HA -0.360 3.959 4.320 -0.002 0.000 0.222 234 A C 2.385 179.951 177.584 -0.029 0.000 1.182 234 A CA 2.734 54.754 52.037 -0.028 0.000 0.649 234 A CB -1.162 17.824 19.000 -0.023 0.000 0.818 234 A HN 0.464 nan 8.150 nan 0.000 0.458 235 T N -0.495 114.044 114.554 -0.025 0.000 2.977 235 T HA 0.002 4.350 4.350 -0.002 0.000 0.271 235 T C 1.288 175.970 174.700 -0.030 0.000 1.105 235 T CA 1.308 63.395 62.100 -0.022 0.000 1.116 235 T CB -0.431 68.430 68.868 -0.013 0.000 0.878 235 T HN 0.437 nan 8.240 nan 0.000 0.509 236 L N 0.450 121.646 121.223 -0.045 0.000 2.607 236 L HA 0.422 4.761 4.340 -0.002 0.000 0.228 236 L C 1.220 178.055 176.870 -0.059 0.000 1.123 236 L CA -0.549 54.255 54.840 -0.060 0.000 0.890 236 L CB -0.399 41.601 42.059 -0.099 0.000 1.103 236 L HN 0.080 nan 8.230 nan 0.000 0.468 237 A N 0.796 123.587 122.820 -0.048 0.000 2.566 237 A HA 0.330 4.649 4.320 -0.002 0.000 0.245 237 A C 1.473 179.035 177.584 -0.036 0.000 1.056 237 A CA 0.991 53.003 52.037 -0.042 0.000 0.757 237 A CB -0.357 18.623 19.000 -0.032 0.000 0.979 237 A HN 0.637 nan 8.150 nan 0.000 0.508 238 G N 1.434 110.212 108.800 -0.037 0.000 2.217 238 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.246 238 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.246 238 G C 0.219 175.099 174.900 -0.032 0.000 0.990 238 G CA 0.189 45.270 45.100 -0.031 0.000 0.627 238 G HN 0.835 nan 8.290 nan 0.000 0.522 239 L N 2.769 123.968 121.223 -0.040 0.000 2.456 239 L HA 0.344 4.683 4.340 -0.002 0.000 0.272 239 L C -1.271 175.574 176.870 -0.041 0.000 1.189 239 L CA -1.656 53.159 54.840 -0.040 0.000 0.846 239 L CB 0.489 42.518 42.059 -0.050 0.000 1.111 239 L HN 0.037 nan 8.230 nan 0.000 0.475 240 P HA 0.061 nan 4.420 nan 0.000 0.274 240 P C -0.163 177.114 177.300 -0.038 0.000 1.231 240 P CA -0.397 62.684 63.100 -0.031 0.000 0.790 240 P CB 0.992 32.678 31.700 -0.024 0.000 0.951 241 A N 1.912 124.710 122.820 -0.037 0.000 2.119 241 A HA -0.098 4.220 4.320 -0.002 0.000 0.217 241 A C 1.826 179.390 177.584 -0.034 0.000 1.153 241 A CA 1.772 53.783 52.037 -0.042 0.000 0.692 241 A CB -1.821 17.157 19.000 -0.038 0.000 0.799 241 A HN 0.652 nan 8.150 nan 0.000 0.458 242 T N -2.364 112.174 114.554 -0.027 0.000 2.869 242 T HA -0.163 4.186 4.350 -0.002 0.000 0.270 242 T C 1.625 176.312 174.700 -0.021 0.000 1.082 242 T CA 1.282 63.369 62.100 -0.021 0.000 1.123 242 T CB -0.866 67.992 68.868 -0.017 0.000 0.856 242 T HN 0.224 nan 8.240 nan 0.000 0.499 243 V N 1.002 120.899 119.914 -0.028 0.000 2.490 243 V HA -0.079 4.040 4.120 -0.002 0.000 0.250 243 V C 2.336 178.416 176.094 -0.024 0.000 1.061 243 V CA 1.327 63.611 62.300 -0.027 0.000 1.064 243 V CB -0.614 31.188 31.823 -0.037 0.000 0.670 243 V HN 0.613 nan 8.190 nan 0.000 0.461 244 I N 0.141 120.693 120.570 -0.030 0.000 2.163 244 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 244 I C 2.243 178.359 176.117 -0.002 0.000 1.085 244 I CA 2.120 63.408 61.300 -0.020 0.000 1.347 244 I CB -0.487 37.497 38.000 -0.026 0.000 1.044 244 I HN 0.312 nan 8.210 nan 0.000 0.408 245 D N 0.457 120.853 120.400 -0.006 0.000 2.178 245 D HA -0.145 4.493 4.640 -0.002 0.000 0.202 245 D C 2.129 178.429 176.300 -0.000 0.000 0.974 245 D CA 0.993 54.992 54.000 -0.002 0.000 0.841 245 D CB -0.144 40.653 40.800 -0.005 0.000 0.953 245 D HN 0.393 nan 8.370 nan 0.000 0.478 246 E N 0.086 120.285 120.200 -0.003 0.000 2.031 246 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 246 E C 2.222 178.824 176.600 0.004 0.000 0.994 246 E CA 0.718 57.117 56.400 -0.001 0.000 0.800 246 E CB 0.060 29.757 29.700 -0.004 0.000 0.752 246 E HN 0.054 nan 8.360 nan 0.000 0.447 247 V N 1.341 121.259 119.914 0.007 0.000 2.490 247 V HA -0.265 3.854 4.120 -0.002 0.000 0.250 247 V C 2.260 178.366 176.094 0.019 0.000 1.061 247 V CA 1.710 64.019 62.300 0.016 0.000 1.064 247 V CB -0.680 31.158 31.823 0.025 0.000 0.670 247 V HN 0.322 nan 8.190 nan 0.000 0.461 248 A N 0.667 123.498 122.820 0.018 0.000 1.902 248 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 248 A C 2.421 180.010 177.584 0.007 0.000 1.181 248 A CA 1.891 53.938 52.037 0.015 0.000 0.623 248 A CB -1.199 17.809 19.000 0.013 0.000 0.818 248 A HN 0.531 nan 8.150 nan 0.000 0.443 249 G N -1.925 106.878 108.800 0.004 0.000 2.470 249 G HA2 0.031 3.990 3.960 -0.002 0.000 0.220 249 G HA3 0.031 3.990 3.960 -0.002 0.000 0.220 249 G C 1.515 176.416 174.900 0.002 0.000 1.121 249 G CA 1.579 46.680 45.100 0.002 0.000 0.766 249 G HN 0.855 nan 8.290 nan 0.000 0.553 250 Q N 0.026 119.829 119.800 0.005 0.000 2.424 250 Q HA 0.489 4.828 4.340 -0.002 0.000 0.204 250 Q C 1.326 177.329 176.000 0.005 0.000 0.933 250 Q CA -0.016 55.791 55.803 0.006 0.000 0.929 250 Q CB -0.351 28.392 28.738 0.008 0.000 1.037 250 Q HN 0.496 nan 8.270 nan 0.000 0.511 251 L N 1.821 123.047 121.223 0.005 0.000 2.485 251 L HA 0.201 4.540 4.340 -0.002 0.000 0.275 251 L C -0.031 176.836 176.870 -0.005 0.000 1.207 251 L CA 0.059 54.901 54.840 0.002 0.000 0.855 251 L CB 0.892 42.952 42.059 0.001 0.000 1.114 251 L HN 0.444 nan 8.230 nan 0.000 0.485 252 E N 3.388 123.585 120.200 -0.006 0.000 2.176 252 E HA 0.396 4.744 4.350 -0.002 0.000 0.267 252 E C -0.895 175.693 176.600 -0.021 0.000 0.893 252 E CA -0.709 55.685 56.400 -0.010 0.000 0.761 252 E CB 2.118 31.816 29.700 -0.003 0.000 1.133 252 E HN 0.414 nan 8.360 nan 0.000 0.409 253 L N 2.737 123.939 121.223 -0.035 0.000 2.506 253 L HA 0.051 4.390 4.340 -0.002 0.000 0.281 253 L C 0.583 177.423 176.870 -0.050 0.000 1.228 253 L CA -0.133 54.671 54.840 -0.060 0.000 0.850 253 L CB 0.053 42.067 42.059 -0.076 0.000 1.110 253 L HN 0.486 nan 8.230 nan 0.000 0.496 254 M N 5.133 124.690 119.600 -0.072 0.000 2.250 254 M HA 0.111 4.590 4.480 -0.002 0.000 0.337 254 M C -2.194 174.083 176.300 -0.038 0.000 1.161 254 M CA -0.979 54.293 55.300 -0.047 0.000 1.088 254 M CB 0.076 32.617 32.600 -0.098 0.000 1.639 254 M HN 0.152 nan 8.290 nan 0.000 0.447 255 P HA 0.204 nan 4.420 nan 0.000 0.265 255 P C 0.430 177.763 177.300 0.055 0.000 1.193 255 P CA 1.097 64.226 63.100 0.049 0.000 0.765 255 P CB 0.501 32.255 31.700 0.090 0.000 0.823 256 G N 2.661 111.481 108.800 0.033 0.000 2.199 256 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.254 256 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.254 256 G C 1.226 176.067 174.900 -0.100 0.000 0.982 256 G CA 0.493 45.583 45.100 -0.015 0.000 0.632 256 G HN 0.649 nan 8.290 nan 0.000 0.529 257 A N 0.238 122.977 122.820 -0.134 0.000 1.908 257 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 257 A C 2.281 179.751 177.584 -0.189 0.000 1.181 257 A CA 2.254 54.157 52.037 -0.223 0.000 0.627 257 A CB -0.467 18.389 19.000 -0.239 0.000 0.818 257 A HN 0.551 nan 8.150 nan 0.000 0.445 258 R N -1.129 119.299 120.500 -0.120 0.000 2.073 258 R HA -0.080 4.259 4.340 -0.002 0.000 0.234 258 R C 2.362 178.616 176.300 -0.077 0.000 1.134 258 R CA 1.864 57.910 56.100 -0.090 0.000 0.952 258 R CB -0.766 29.501 30.300 -0.055 0.000 0.850 258 R HN 0.540 nan 8.270 nan 0.000 0.433 259 T N 0.219 114.735 114.554 -0.063 0.000 2.699 259 T HA -0.166 4.183 4.350 -0.002 0.000 0.268 259 T C 1.775 176.424 174.700 -0.085 0.000 1.036 259 T CA 1.953 64.020 62.100 -0.055 0.000 1.147 259 T CB -0.356 68.488 68.868 -0.040 0.000 0.862 259 T HN 0.355 nan 8.240 nan 0.000 0.446 260 T N 2.287 116.767 114.554 -0.123 0.000 2.674 260 T HA 0.019 4.368 4.350 -0.002 0.000 0.265 260 T C 1.996 176.628 174.700 -0.113 0.000 1.039 260 T CA 0.997 63.014 62.100 -0.138 0.000 1.150 260 T CB -0.469 68.296 68.868 -0.172 0.000 0.864 260 T HN 0.253 nan 8.240 nan 0.000 0.427 261 L N 0.403 121.548 121.223 -0.130 0.000 2.093 261 L HA 0.010 4.349 4.340 -0.002 0.000 0.208 261 L C 2.848 179.690 176.870 -0.046 0.000 1.085 261 L CA 1.142 55.929 54.840 -0.088 0.000 0.755 261 L CB -0.439 41.550 42.059 -0.117 0.000 0.904 261 L HN 0.164 nan 8.230 nan 0.000 0.435 262 R N -0.225 120.247 120.500 -0.048 0.000 2.075 262 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 262 R C 2.107 178.399 176.300 -0.015 0.000 1.126 262 R CA 1.907 57.993 56.100 -0.022 0.000 0.963 262 R CB -0.277 30.010 30.300 -0.021 0.000 0.858 262 R HN 0.210 nan 8.270 nan 0.000 0.435 263 T N 1.523 116.057 114.554 -0.033 0.000 2.788 263 T HA -0.076 4.273 4.350 -0.002 0.000 0.268 263 T C 1.792 176.473 174.700 -0.033 0.000 1.044 263 T CA 1.278 63.361 62.100 -0.028 0.000 1.139 263 T CB -0.089 68.751 68.868 -0.047 0.000 0.867 263 T HN 0.176 nan 8.240 nan 0.000 0.454 264 L N 0.274 121.451 121.223 -0.077 0.000 2.093 264 L HA -0.029 4.309 4.340 -0.002 0.000 0.208 264 L C 2.899 179.810 176.870 0.069 0.000 1.085 264 L CA 1.195 55.963 54.840 -0.120 0.000 0.755 264 L CB -0.423 41.508 42.059 -0.213 0.000 0.904 264 L HN 0.142 nan 8.230 nan 0.000 0.435 265 R N -0.162 120.373 120.500 0.059 0.000 2.081 265 R HA -0.142 4.197 4.340 -0.002 0.000 0.235 265 R C 2.429 178.778 176.300 0.082 0.000 1.131 265 R CA 1.284 57.434 56.100 0.083 0.000 0.960 265 R CB -0.317 30.016 30.300 0.055 0.000 0.856 265 R HN 0.341 nan 8.270 nan 0.000 0.436 266 R N 0.585 121.121 120.500 0.060 0.000 2.103 266 R HA -0.132 4.207 4.340 -0.002 0.000 0.242 266 R C 2.146 178.496 176.300 0.083 0.000 1.142 266 R CA 1.276 57.411 56.100 0.058 0.000 0.960 266 R CB -0.398 29.928 30.300 0.044 0.000 0.858 266 R HN 0.222 nan 8.270 nan 0.000 0.439 267 L N -0.421 120.878 121.223 0.125 0.000 2.552 267 L HA 0.099 4.438 4.340 -0.002 0.000 0.227 267 L C 1.182 178.163 176.870 0.185 0.000 1.146 267 L CA 0.565 55.515 54.840 0.183 0.000 0.858 267 L CB 0.024 42.257 42.059 0.290 0.000 0.969 267 L HN 0.478 nan 8.230 nan 0.000 0.451 268 G N -1.454 107.445 108.800 0.165 0.000 2.137 268 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.237 268 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.237 268 G C -0.019 174.940 174.900 0.100 0.000 1.002 268 G CA -0.487 44.674 45.100 0.101 0.000 0.702 268 G HN 0.189 nan 8.290 nan 0.000 0.515 269 Y N 0.767 121.078 120.300 0.018 0.000 2.497 269 Y HA 0.419 4.967 4.550 -0.002 0.000 0.334 269 Y C 1.155 177.079 175.900 0.039 0.000 1.199 269 Y CA 0.453 58.562 58.100 0.015 0.000 1.425 269 Y CB 0.766 39.245 38.460 0.031 0.000 1.291 269 Y HN 0.524 nan 8.280 nan 0.000 0.562 270 A N 2.979 125.872 122.820 0.122 0.000 2.401 270 A HA 0.498 4.817 4.320 -0.002 0.000 0.259 270 A C -0.808 176.971 177.584 0.324 0.000 1.103 270 A CA -0.396 51.746 52.037 0.176 0.000 0.789 270 A CB -0.103 18.896 19.000 -0.003 0.000 1.035 270 A HN 0.806 nan 8.150 nan 0.000 0.491 271 C N 1.624 121.186 119.300 0.436 0.000 2.441 271 C HA 0.886 5.345 4.460 -0.002 0.000 0.318 271 C C 0.653 175.886 174.990 0.404 0.000 1.222 271 C CA -0.063 59.203 59.018 0.412 0.000 1.474 271 C CB 0.973 28.881 27.740 0.280 0.000 2.125 271 C HN 1.228 nan 8.230 nan 0.000 0.479 272 G N 1.097 110.149 108.800 0.420 0.000 2.690 272 G HA2 0.776 4.735 3.960 -0.002 0.000 0.291 272 G HA3 0.776 4.735 3.960 -0.002 0.000 0.291 272 G C -1.292 173.756 174.900 0.247 0.000 1.403 272 G CA -0.425 44.798 45.100 0.205 0.000 0.864 272 G HN 1.208 nan 8.290 nan 0.000 0.480 273 V N -1.842 118.159 119.914 0.144 0.000 2.604 273 V HA 0.867 4.986 4.120 -0.002 0.000 0.305 273 V C -0.675 175.474 176.094 0.092 0.000 1.043 273 V CA -1.087 61.290 62.300 0.129 0.000 0.888 273 V CB 1.477 33.338 31.823 0.062 0.000 0.995 273 V HN 0.653 nan 8.190 nan 0.000 0.429 274 V N 3.302 123.270 119.914 0.090 0.000 2.443 274 V HA 0.735 4.854 4.120 -0.002 0.000 0.293 274 V C -0.005 176.088 176.094 -0.003 0.000 1.021 274 V CA -0.007 62.328 62.300 0.059 0.000 0.848 274 V CB 1.350 33.229 31.823 0.094 0.000 0.998 274 V HN 1.127 nan 8.190 nan 0.000 0.424 275 S N 2.776 118.450 115.700 -0.043 0.000 2.548 275 S HA 0.674 5.143 4.470 -0.002 0.000 0.286 275 S C 0.969 175.502 174.600 -0.111 0.000 1.098 275 S CA 0.214 58.364 58.200 -0.082 0.000 0.930 275 S CB 2.005 65.152 63.200 -0.088 0.000 1.070 275 S HN 0.943 nan 8.310 nan 0.000 0.480 276 G N 1.978 110.697 108.800 -0.136 0.000 2.880 276 G HA2 0.337 4.296 3.960 -0.002 0.000 0.209 276 G HA3 0.337 4.296 3.960 -0.002 0.000 0.209 276 G C 0.706 175.488 174.900 -0.196 0.000 1.157 276 G CA 0.315 45.386 45.100 -0.049 0.000 0.779 276 G HN 0.862 nan 8.290 nan 0.000 0.539 277 G N -0.082 108.485 108.800 -0.388 0.000 2.546 277 G HA2 0.462 4.421 3.960 -0.002 0.000 0.239 277 G HA3 0.462 4.421 3.960 -0.002 0.000 0.239 277 G C -0.828 173.552 174.900 -0.867 0.000 1.476 277 G CA -0.690 43.850 45.100 -0.933 0.000 1.064 277 G HN 0.043 nan 8.290 nan 0.000 0.561 278 F N -1.441 118.525 119.950 0.026 0.000 2.507 278 F HA 0.561 5.087 4.527 -0.002 0.000 0.325 278 F C 1.205 177.002 175.800 -0.006 0.000 1.116 278 F CA -0.972 57.035 58.000 0.011 0.000 0.930 278 F CB 2.328 41.334 39.000 0.009 0.000 1.146 278 F HN 0.414 nan 8.300 nan 0.000 0.447 279 R N 1.547 122.134 120.500 0.145 0.000 2.092 279 R HA -0.021 4.317 4.340 -0.002 0.000 0.231 279 R C 1.861 178.190 176.300 0.049 0.000 1.119 279 R CA 1.412 57.542 56.100 0.051 0.000 0.970 279 R CB 0.077 30.391 30.300 0.024 0.000 0.864 279 R HN 0.667 nan 8.270 nan 0.000 0.440 280 R N -0.160 120.385 120.500 0.075 0.000 2.189 280 R HA -0.036 4.303 4.340 -0.002 0.000 0.223 280 R C 2.066 178.392 176.300 0.044 0.000 1.092 280 R CA 1.057 57.183 56.100 0.043 0.000 0.989 280 R CB -0.046 30.273 30.300 0.031 0.000 0.876 280 R HN 0.322 nan 8.270 nan 0.000 0.457 281 I N -0.119 120.498 120.570 0.078 0.000 2.400 281 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 281 I C 1.954 178.090 176.117 0.032 0.000 1.109 281 I CA 1.043 62.382 61.300 0.065 0.000 1.425 281 I CB 0.034 38.101 38.000 0.112 0.000 1.094 281 I HN 0.070 nan 8.210 nan 0.000 0.425 282 I N 0.468 121.052 120.570 0.024 0.000 2.480 282 I HA -0.184 3.985 4.170 -0.002 0.000 0.251 282 I C 2.373 178.475 176.117 -0.024 0.000 1.124 282 I CA 1.014 62.309 61.300 -0.008 0.000 1.444 282 I CB -0.090 37.894 38.000 -0.026 0.000 1.098 282 I HN 0.116 nan 8.210 nan 0.000 0.428 283 E N 0.771 120.957 120.200 -0.024 0.000 2.038 283 E HA -0.220 4.129 4.350 -0.002 0.000 0.195 283 E C 0.144 176.730 176.600 -0.025 0.000 1.000 283 E CA 2.337 58.716 56.400 -0.034 0.000 0.803 283 E CB -1.328 28.351 29.700 -0.034 0.000 0.750 283 E HN 0.327 nan 8.360 nan 0.000 0.448 284 P HA -0.232 nan 4.420 nan 0.000 0.219 284 P C 1.590 178.880 177.300 -0.017 0.000 1.161 284 P CA 2.200 65.293 63.100 -0.012 0.000 0.909 284 P CB -0.300 31.397 31.700 -0.005 0.000 0.793 285 L N -1.693 119.518 121.223 -0.020 0.000 2.131 285 L HA 0.227 4.566 4.340 -0.002 0.000 0.206 285 L C 2.907 179.757 176.870 -0.033 0.000 1.087 285 L CA 2.092 56.916 54.840 -0.027 0.000 0.767 285 L CB -1.055 40.986 42.059 -0.030 0.000 0.917 285 L HN 0.181 nan 8.230 nan 0.000 0.441 286 A N -0.388 122.411 122.820 -0.035 0.000 1.930 286 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 286 A C 2.317 179.883 177.584 -0.029 0.000 1.175 286 A CA 1.793 53.807 52.037 -0.037 0.000 0.627 286 A CB -1.039 17.930 19.000 -0.051 0.000 0.815 286 A HN 0.495 nan 8.150 nan 0.000 0.443 287 E N 0.033 120.217 120.200 -0.027 0.000 2.051 287 E HA -0.255 4.094 4.350 -0.002 0.000 0.192 287 E C 1.933 178.524 176.600 -0.015 0.000 0.991 287 E CA 1.564 57.953 56.400 -0.019 0.000 0.799 287 E CB -0.783 28.906 29.700 -0.017 0.000 0.748 287 E HN 0.789 nan 8.360 nan 0.000 0.449 288 E N -0.321 119.868 120.200 -0.018 0.000 2.085 288 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 288 E C 2.045 178.634 176.600 -0.019 0.000 0.994 288 E CA 1.201 57.590 56.400 -0.017 0.000 0.801 288 E CB -0.138 29.550 29.700 -0.020 0.000 0.743 288 E HN 0.568 nan 8.360 nan 0.000 0.453 289 L N 0.361 121.568 121.223 -0.026 0.000 2.599 289 L HA 0.102 4.441 4.340 -0.002 0.000 0.230 289 L C 0.602 177.466 176.870 -0.010 0.000 1.141 289 L CA -0.106 54.717 54.840 -0.029 0.000 0.877 289 L CB -0.255 41.773 42.059 -0.051 0.000 1.009 289 L HN 0.192 nan 8.230 nan 0.000 0.447 290 M N 0.113 119.711 119.600 -0.003 0.000 2.253 290 M HA -0.215 4.264 4.480 -0.002 0.000 0.195 290 M C -0.525 175.793 176.300 0.030 0.000 0.512 290 M CA 0.747 56.055 55.300 0.013 0.000 0.442 290 M CB -1.886 30.725 32.600 0.017 0.000 1.189 290 M HN 0.154 nan 8.290 nan 0.000 0.923 291 L N 0.134 121.371 121.223 0.023 0.000 2.421 291 L HA 0.276 4.615 4.340 -0.002 0.000 0.263 291 L C 1.308 178.207 176.870 0.047 0.000 1.122 291 L CA -0.510 54.359 54.840 0.048 0.000 0.804 291 L CB 0.600 42.675 42.059 0.026 0.000 1.150 291 L HN 0.255 nan 8.230 nan 0.000 0.457 292 D N -0.312 120.142 120.400 0.089 0.000 2.360 292 D HA 0.048 4.687 4.640 -0.002 0.000 0.210 292 D C -0.631 175.663 176.300 -0.010 0.000 1.047 292 D CA 0.743 54.803 54.000 0.099 0.000 0.854 292 D CB 0.789 41.741 40.800 0.253 0.000 0.936 292 D HN 0.347 nan 8.370 nan 0.000 0.514 293 Y N 0.382 120.467 120.300 -0.358 0.000 2.480 293 Y HA 0.331 4.880 4.550 -0.002 0.000 0.329 293 Y C -1.968 173.712 175.900 -0.367 0.000 1.127 293 Y CA -0.804 56.958 58.100 -0.563 0.000 1.037 293 Y CB 1.531 39.078 38.460 -1.522 0.000 1.320 293 Y HN -0.363 nan 8.280 nan 0.000 0.446 294 V N 4.837 124.279 119.914 -0.787 0.000 2.577 294 V HA 0.889 5.008 4.120 -0.002 0.000 0.303 294 V C -0.804 174.838 176.094 -0.754 0.000 1.042 294 V CA -0.364 61.614 62.300 -0.536 0.000 0.872 294 V CB 1.548 33.197 31.823 -0.290 0.000 0.998 294 V HN 0.931 nan 8.190 nan 0.000 0.423 295 A N 3.773 126.329 122.820 -0.440 0.000 2.343 295 A HA 1.033 5.352 4.320 -0.002 0.000 0.316 295 A C -0.269 177.243 177.584 -0.120 0.000 1.104 295 A CA -0.003 51.888 52.037 -0.244 0.000 0.768 295 A CB 1.625 20.586 19.000 -0.064 0.000 1.213 295 A HN 1.640 nan 8.150 nan 0.000 0.456 296 A N 2.499 125.264 122.820 -0.093 0.000 2.609 296 A HA 0.742 5.061 4.320 -0.002 0.000 0.291 296 A C -0.645 176.927 177.584 -0.019 0.000 1.096 296 A CA -0.845 51.154 52.037 -0.064 0.000 0.684 296 A CB 0.857 19.818 19.000 -0.064 0.000 1.282 296 A HN 0.720 nan 8.150 nan 0.000 0.412 297 N N 0.522 119.218 118.700 -0.007 0.000 2.322 297 N HA 0.436 5.174 4.740 -0.002 0.000 0.270 297 N C -0.474 175.135 175.510 0.165 0.000 1.286 297 N CA 0.030 53.126 53.050 0.077 0.000 0.948 297 N CB 0.775 39.321 38.487 0.098 0.000 1.164 297 N HN 0.761 nan 8.380 nan 0.000 0.551 298 E N 0.245 120.572 120.200 0.212 0.000 2.291 298 E HA 0.272 4.621 4.350 -0.002 0.000 0.276 298 E C -1.283 175.403 176.600 0.143 0.000 0.896 298 E CA -0.441 56.060 56.400 0.169 0.000 0.774 298 E CB 0.993 30.742 29.700 0.082 0.000 1.227 298 E HN 0.339 nan 8.360 nan 0.000 0.413 299 L N 3.299 124.563 121.223 0.068 0.000 2.371 299 L HA 0.281 4.620 4.340 -0.002 0.000 0.272 299 L C 0.538 177.384 176.870 -0.041 0.000 1.124 299 L CA -0.086 54.712 54.840 -0.070 0.000 0.816 299 L CB 0.979 42.890 42.059 -0.248 0.000 1.129 299 L HN 0.629 nan 8.230 nan 0.000 0.448 300 E N 3.605 123.780 120.200 -0.043 0.000 2.289 300 E HA 0.393 4.742 4.350 -0.002 0.000 0.278 300 E C -1.098 175.476 176.600 -0.044 0.000 1.032 300 E CA -0.403 55.979 56.400 -0.030 0.000 0.854 300 E CB 0.888 30.576 29.700 -0.021 0.000 1.046 300 E HN 0.391 nan 8.360 nan 0.000 0.409 301 I N 4.189 124.739 120.570 -0.033 0.000 2.465 301 I HA 0.305 4.474 4.170 -0.002 0.000 0.291 301 I C -0.930 175.172 176.117 -0.024 0.000 1.014 301 I CA -0.986 60.293 61.300 -0.034 0.000 1.093 301 I CB 2.061 40.041 38.000 -0.033 0.000 1.267 301 I HN 0.252 nan 8.210 nan 0.000 0.431 302 V N 4.767 124.666 119.914 -0.024 0.000 2.483 302 V HA 0.306 4.425 4.120 -0.002 0.000 0.297 302 V C -0.407 175.676 176.094 -0.018 0.000 1.027 302 V CA -0.467 61.822 62.300 -0.019 0.000 0.855 302 V CB 1.618 33.431 31.823 -0.017 0.000 0.995 302 V HN 0.853 nan 8.190 nan 0.000 0.424 303 D N 4.107 124.497 120.400 -0.015 0.000 2.772 303 D HA -0.186 4.453 4.640 -0.002 0.000 0.233 303 D C 1.244 177.535 176.300 -0.017 0.000 1.143 303 D CA 1.791 55.783 54.000 -0.014 0.000 0.700 303 D CB -1.057 39.735 40.800 -0.013 0.000 1.076 303 D HN 1.493 nan 8.370 nan 0.000 0.430 304 G N -1.344 107.445 108.800 -0.019 0.000 2.143 304 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.248 304 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.248 304 G C 0.321 175.206 174.900 -0.026 0.000 0.991 304 G CA 0.649 45.736 45.100 -0.021 0.000 0.689 304 G HN 0.561 nan 8.290 nan 0.000 0.522 305 T N 0.578 115.115 114.554 -0.029 0.000 2.893 305 T HA 0.590 4.939 4.350 -0.002 0.000 0.293 305 T C 0.391 175.066 174.700 -0.042 0.000 1.027 305 T CA -0.727 61.352 62.100 -0.034 0.000 0.988 305 T CB 1.806 70.656 68.868 -0.029 0.000 1.043 305 T HN 0.360 nan 8.240 nan 0.000 0.461 306 L N 2.867 124.058 121.223 -0.055 0.000 2.455 306 L HA 0.201 4.540 4.340 -0.002 0.000 0.272 306 L C 2.069 178.905 176.870 -0.056 0.000 1.174 306 L CA -0.242 54.556 54.840 -0.070 0.000 0.869 306 L CB 0.499 42.500 42.059 -0.097 0.000 1.130 306 L HN 0.928 nan 8.230 nan 0.000 0.474 307 T N -2.075 112.448 114.554 -0.052 0.000 3.067 307 T HA 0.099 4.448 4.350 -0.002 0.000 0.261 307 T C 1.308 175.982 174.700 -0.042 0.000 1.110 307 T CA 0.442 62.518 62.100 -0.040 0.000 1.113 307 T CB 0.266 69.116 68.868 -0.031 0.000 0.917 307 T HN 0.978 nan 8.240 nan 0.000 0.499 308 G N 1.306 110.072 108.800 -0.058 0.000 2.157 308 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.239 308 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.239 308 G C 0.122 174.996 174.900 -0.043 0.000 0.982 308 G CA -0.079 44.988 45.100 -0.055 0.000 0.650 308 G HN 0.692 nan 8.290 nan 0.000 0.527 309 R N -0.614 119.863 120.500 -0.038 0.000 2.828 309 R HA 0.739 5.078 4.340 -0.002 0.000 0.264 309 R C 0.345 176.638 176.300 -0.011 0.000 1.022 309 R CA -0.260 55.829 56.100 -0.018 0.000 1.021 309 R CB 2.145 32.438 30.300 -0.011 0.000 1.163 309 R HN 0.570 nan 8.270 nan 0.000 0.494 310 V N -1.498 118.430 119.914 0.023 0.000 2.850 310 V HA 0.546 4.665 4.120 -0.002 0.000 0.315 310 V C -0.188 175.932 176.094 0.043 0.000 1.064 310 V CA -0.816 61.519 62.300 0.057 0.000 0.979 310 V CB 1.910 33.805 31.823 0.119 0.000 1.039 310 V HN 0.370 nan 8.190 nan 0.000 0.452 311 V N 3.580 123.523 119.914 0.049 0.000 2.334 311 V HA 0.596 4.715 4.120 -0.002 0.000 0.267 311 V C 1.214 177.334 176.094 0.044 0.000 1.040 311 V CA 0.448 62.770 62.300 0.036 0.000 0.866 311 V CB 0.397 32.236 31.823 0.028 0.000 1.019 311 V HN 1.273 nan 8.190 nan 0.000 0.468 312 G N 6.272 115.095 108.800 0.038 0.000 2.667 312 G HA2 0.418 4.377 3.960 -0.002 0.000 0.250 312 G HA3 0.418 4.377 3.960 -0.002 0.000 0.250 312 G C -1.962 172.960 174.900 0.036 0.000 1.212 312 G CA -0.646 44.479 45.100 0.042 0.000 0.874 312 G HN 0.630 nan 8.290 nan 0.000 0.561 313 P HA 0.274 nan 4.420 nan 0.000 0.276 313 P C -0.287 177.048 177.300 0.059 0.000 1.230 313 P CA -0.249 62.878 63.100 0.045 0.000 0.776 313 P CB 1.150 32.874 31.700 0.040 0.000 0.888 314 I N 3.533 124.147 120.570 0.073 0.000 2.471 314 I HA 0.071 4.240 4.170 -0.002 0.000 0.286 314 I C 0.909 177.094 176.117 0.114 0.000 1.079 314 I CA -0.625 60.739 61.300 0.106 0.000 1.398 314 I CB 0.365 38.436 38.000 0.117 0.000 1.403 314 I HN 0.145 nan 8.210 nan 0.000 0.530 315 I N 6.738 127.375 120.570 0.112 0.000 2.483 315 I HA 0.000 4.169 4.170 -0.002 0.000 0.291 315 I C 0.335 176.505 176.117 0.088 0.000 1.112 315 I CA 0.254 61.595 61.300 0.068 0.000 1.350 315 I CB -1.054 36.956 38.000 0.017 0.000 1.419 315 I HN 0.591 nan 8.210 nan 0.000 0.523 316 D N 6.124 126.557 120.400 0.056 0.000 2.627 316 D HA 0.267 4.906 4.640 -0.002 0.000 0.259 316 D C 1.132 177.346 176.300 -0.143 0.000 1.164 316 D CA -0.748 53.269 54.000 0.028 0.000 1.087 316 D CB 0.710 41.626 40.800 0.193 0.000 1.217 316 D HN 0.255 nan 8.370 nan 0.000 0.630 317 R N -0.485 119.944 120.500 -0.119 0.000 2.097 317 R HA -0.199 4.139 4.340 -0.002 0.000 0.236 317 R C 2.052 178.319 176.300 -0.055 0.000 1.135 317 R CA 2.110 58.145 56.100 -0.107 0.000 0.934 317 R CB -0.872 29.400 30.300 -0.047 0.000 0.846 317 R HN 0.532 nan 8.270 nan 0.000 0.431 318 A N 0.179 122.990 122.820 -0.015 0.000 1.908 318 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 318 A C 2.400 179.982 177.584 -0.003 0.000 1.181 318 A CA 1.907 53.942 52.037 -0.003 0.000 0.627 318 A CB -1.395 17.613 19.000 0.013 0.000 0.818 318 A HN 0.647 nan 8.150 nan 0.000 0.445 319 G N -0.427 108.372 108.800 -0.002 0.000 2.442 319 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.219 319 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.219 319 G C 1.657 176.557 174.900 -0.000 0.000 1.141 319 G CA 1.137 46.241 45.100 0.006 0.000 0.763 319 G HN 0.598 nan 8.290 nan 0.000 0.554 320 K N 0.506 120.885 120.400 -0.036 0.000 2.057 320 K HA 0.036 4.355 4.320 -0.002 0.000 0.207 320 K C 2.969 179.570 176.600 0.002 0.000 1.049 320 K CA 1.004 57.275 56.287 -0.026 0.000 0.931 320 K CB -0.212 32.245 32.500 -0.073 0.000 0.714 320 K HN 0.283 nan 8.250 nan 0.000 0.440 321 A N 1.087 123.903 122.820 -0.007 0.000 1.873 321 A HA -0.132 4.187 4.320 -0.002 0.000 0.215 321 A C 2.267 179.858 177.584 0.012 0.000 1.186 321 A CA 1.913 53.949 52.037 -0.001 0.000 0.616 321 A CB -0.981 18.015 19.000 -0.007 0.000 0.823 321 A HN 0.225 nan 8.150 nan 0.000 0.442 322 T N 0.509 115.074 114.554 0.018 0.000 2.699 322 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 322 T C 2.173 176.905 174.700 0.053 0.000 1.036 322 T CA 1.780 63.898 62.100 0.030 0.000 1.147 322 T CB -0.478 68.411 68.868 0.034 0.000 0.862 322 T HN 0.612 nan 8.240 nan 0.000 0.446 323 A N 1.224 124.091 122.820 0.079 0.000 1.902 323 A HA -0.026 4.293 4.320 -0.002 0.000 0.217 323 A C 2.241 179.879 177.584 0.089 0.000 1.181 323 A CA 1.413 53.541 52.037 0.153 0.000 0.623 323 A CB -0.799 18.321 19.000 0.200 0.000 0.818 323 A HN 0.424 nan 8.150 nan 0.000 0.443 324 L N 0.033 121.290 121.223 0.056 0.000 2.046 324 L HA -0.147 4.191 4.340 -0.002 0.000 0.208 324 L C 2.393 179.244 176.870 -0.031 0.000 1.077 324 L CA 2.022 56.874 54.840 0.021 0.000 0.747 324 L CB -0.681 41.384 42.059 0.010 0.000 0.896 324 L HN 0.362 nan 8.230 nan 0.000 0.432 325 R N -0.428 120.061 120.500 -0.019 0.000 2.091 325 R HA -0.213 4.126 4.340 -0.002 0.000 0.238 325 R C 2.266 178.548 176.300 -0.030 0.000 1.136 325 R CA 1.685 57.766 56.100 -0.031 0.000 0.959 325 R CB -0.501 29.791 30.300 -0.012 0.000 0.856 325 R HN 0.609 nan 8.270 nan 0.000 0.437 326 E N 0.260 120.460 120.200 -0.000 0.000 2.077 326 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 326 E C 1.736 178.328 176.600 -0.015 0.000 0.989 326 E CA 1.022 57.436 56.400 0.024 0.000 0.800 326 E CB -0.105 29.656 29.700 0.102 0.000 0.746 326 E HN 0.191 nan 8.360 nan 0.000 0.452 327 F N 1.524 121.217 119.950 -0.428 0.000 2.102 327 F HA -0.035 4.491 4.527 -0.002 0.000 0.298 327 F C 2.138 177.760 175.800 -0.297 0.000 1.105 327 F CA 1.409 59.027 58.000 -0.636 0.000 1.239 327 F CB -1.019 37.308 39.000 -1.122 0.000 0.991 327 F HN 0.092 nan 8.300 nan 0.000 0.474 328 A N 0.125 122.779 122.820 -0.277 0.000 1.933 328 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 328 A C 2.297 179.773 177.584 -0.180 0.000 1.175 328 A CA 1.704 53.556 52.037 -0.308 0.000 0.628 328 A CB -0.899 17.970 19.000 -0.219 0.000 0.814 328 A HN 0.543 nan 8.150 nan 0.000 0.444 329 Q N -0.033 119.708 119.800 -0.098 0.000 2.083 329 Q HA -0.170 4.169 4.340 -0.002 0.000 0.198 329 Q C 2.321 178.302 176.000 -0.031 0.000 0.969 329 Q CA 1.539 57.310 55.803 -0.055 0.000 0.838 329 Q CB -0.367 28.356 28.738 -0.025 0.000 0.900 329 Q HN 0.712 nan 8.270 nan 0.000 0.436 330 R N -0.066 120.436 120.500 0.004 0.000 2.127 330 R HA -0.093 4.245 4.340 -0.002 0.000 0.238 330 R C 1.572 177.887 176.300 0.024 0.000 1.134 330 R CA 1.376 57.506 56.100 0.049 0.000 0.975 330 R CB -0.135 30.244 30.300 0.132 0.000 0.865 330 R HN 0.224 nan 8.270 nan 0.000 0.447 331 A N -0.398 122.393 122.820 -0.047 0.000 2.195 331 A HA 0.244 4.563 4.320 -0.002 0.000 0.210 331 A C 1.266 178.788 177.584 -0.103 0.000 1.165 331 A CA 0.682 52.664 52.037 -0.091 0.000 0.806 331 A CB 0.086 18.924 19.000 -0.270 0.000 0.847 331 A HN 0.529 nan 8.150 nan 0.000 0.482 332 G N -1.017 107.726 108.800 -0.095 0.000 2.182 332 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.248 332 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.248 332 G C -0.083 174.749 174.900 -0.114 0.000 1.042 332 G CA 0.236 45.285 45.100 -0.086 0.000 0.775 332 G HN 0.877 nan 8.290 nan 0.000 0.501 333 V N 1.318 121.140 119.914 -0.154 0.000 2.409 333 V HA 0.481 4.600 4.120 -0.002 0.000 0.291 333 V C -1.613 174.394 176.094 -0.145 0.000 1.020 333 V CA -1.736 60.463 62.300 -0.169 0.000 0.848 333 V CB 1.915 33.594 31.823 -0.240 0.000 0.990 333 V HN 0.168 nan 8.190 nan 0.000 0.430 334 P HA 0.176 nan 4.420 nan 0.000 0.269 334 P C 0.937 178.178 177.300 -0.099 0.000 1.215 334 P CA -0.262 62.783 63.100 -0.093 0.000 0.780 334 P CB 0.519 32.174 31.700 -0.076 0.000 0.898 335 M N 1.437 120.988 119.600 -0.081 0.000 2.279 335 M HA -0.109 4.370 4.480 -0.002 0.000 0.264 335 M C 1.815 178.075 176.300 -0.067 0.000 1.062 335 M CA 1.573 56.827 55.300 -0.077 0.000 1.099 335 M CB -1.748 30.818 32.600 -0.058 0.000 1.394 335 M HN 0.453 nan 8.290 nan 0.000 0.426 336 A N -0.356 122.429 122.820 -0.058 0.000 2.125 336 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 336 A C 1.805 179.354 177.584 -0.057 0.000 1.156 336 A CA 1.172 53.180 52.037 -0.048 0.000 0.671 336 A CB -0.458 18.517 19.000 -0.042 0.000 0.794 336 A HN 0.635 nan 8.150 nan 0.000 0.459 337 Q N -0.002 119.749 119.800 -0.082 0.000 2.188 337 Q HA 0.100 4.439 4.340 -0.002 0.000 0.212 337 Q C -0.063 175.867 176.000 -0.116 0.000 0.846 337 Q CA 0.264 56.008 55.803 -0.100 0.000 0.989 337 Q CB 0.528 29.191 28.738 -0.126 0.000 1.114 337 Q HN 0.681 nan 8.270 nan 0.000 0.488 338 T N -2.745 111.751 114.554 -0.097 0.000 2.929 338 T HA 0.655 5.004 4.350 -0.002 0.000 0.284 338 T C -0.070 174.600 174.700 -0.050 0.000 1.014 338 T CA -0.648 61.394 62.100 -0.098 0.000 1.051 338 T CB 1.890 70.686 68.868 -0.120 0.000 1.028 338 T HN -0.131 nan 8.240 nan 0.000 0.485 339 V N 1.052 120.942 119.914 -0.039 0.000 2.735 339 V HA 0.869 4.988 4.120 -0.002 0.000 0.310 339 V C -0.051 175.978 176.094 -0.109 0.000 1.061 339 V CA -1.017 61.255 62.300 -0.047 0.000 0.913 339 V CB 1.531 33.344 31.823 -0.017 0.000 1.005 339 V HN 1.391 nan 8.190 nan 0.000 0.428 340 A N 3.270 126.018 122.820 -0.119 0.000 2.449 340 A HA 0.925 5.244 4.320 -0.002 0.000 0.302 340 A C -1.352 176.136 177.584 -0.160 0.000 1.048 340 A CA -0.580 51.368 52.037 -0.148 0.000 0.708 340 A CB 2.077 21.033 19.000 -0.073 0.000 1.274 340 A HN 0.752 nan 8.150 nan 0.000 0.410 341 V N 1.264 121.047 119.914 -0.220 0.000 2.531 341 V HA 0.857 4.976 4.120 -0.002 0.000 0.301 341 V C 0.474 176.563 176.094 -0.009 0.000 1.034 341 V CA 0.233 62.456 62.300 -0.128 0.000 0.865 341 V CB 1.514 33.193 31.823 -0.241 0.000 0.995 341 V HN 1.512 nan 8.190 nan 0.000 0.424 342 G N 2.309 111.141 108.800 0.053 0.000 2.684 342 G HA2 0.584 4.543 3.960 -0.002 0.000 0.290 342 G HA3 0.584 4.543 3.960 -0.002 0.000 0.290 342 G C -0.374 174.591 174.900 0.108 0.000 1.425 342 G CA 0.130 45.275 45.100 0.075 0.000 0.822 342 G HN 0.595 nan 8.290 nan 0.000 0.482 343 D N -1.085 119.372 120.400 0.096 0.000 2.479 343 D HA 0.200 4.839 4.640 -0.002 0.000 0.221 343 D C 0.966 177.290 176.300 0.039 0.000 1.104 343 D CA 0.478 54.528 54.000 0.082 0.000 0.849 343 D CB 1.023 41.885 40.800 0.104 0.000 1.072 343 D HN 0.667 nan 8.370 nan 0.000 0.502 344 G N -0.083 108.732 108.800 0.025 0.000 2.568 344 G HA2 0.495 4.454 3.960 -0.002 0.000 0.313 344 G HA3 0.495 4.454 3.960 -0.002 0.000 0.313 344 G C 0.694 175.595 174.900 0.001 0.000 1.227 344 G CA -0.196 44.914 45.100 0.016 0.000 0.979 344 G HN 0.084 nan 8.290 nan 0.000 0.486 345 A N 0.352 123.178 122.820 0.010 0.000 2.070 345 A HA -0.081 4.238 4.320 -0.002 0.000 0.220 345 A C 2.106 179.676 177.584 -0.023 0.000 1.159 345 A CA 1.790 53.830 52.037 0.004 0.000 0.656 345 A CB -0.551 18.463 19.000 0.023 0.000 0.800 345 A HN 0.618 nan 8.150 nan 0.000 0.453 346 N N 0.866 119.535 118.700 -0.052 0.000 2.184 346 N HA -0.168 4.571 4.740 -0.002 0.000 0.190 346 N C 0.691 176.103 175.510 -0.163 0.000 1.011 346 N CA 1.879 54.821 53.050 -0.180 0.000 0.867 346 N CB -0.233 38.096 38.487 -0.264 0.000 0.993 346 N HN 0.489 nan 8.380 nan 0.000 0.433 347 D N -0.720 119.626 120.400 -0.091 0.000 2.339 347 D HA 0.091 4.730 4.640 -0.002 0.000 0.217 347 D C 1.776 178.052 176.300 -0.041 0.000 1.050 347 D CA -0.091 53.870 54.000 -0.065 0.000 0.856 347 D CB 0.243 41.022 40.800 -0.035 0.000 0.922 347 D HN 0.395 nan 8.370 nan 0.000 0.518 348 I N 1.247 121.796 120.570 -0.034 0.000 2.208 348 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 348 I C 1.762 177.869 176.117 -0.017 0.000 1.097 348 I CA 1.283 62.573 61.300 -0.017 0.000 1.363 348 I CB 0.043 38.037 38.000 -0.010 0.000 1.051 348 I HN -0.170 nan 8.210 nan 0.000 0.413 349 D N 0.066 120.452 120.400 -0.024 0.000 2.149 349 D HA -0.169 4.470 4.640 -0.002 0.000 0.201 349 D C 2.072 178.360 176.300 -0.019 0.000 0.972 349 D CA 1.011 55.000 54.000 -0.018 0.000 0.835 349 D CB -0.163 40.626 40.800 -0.018 0.000 0.966 349 D HN 0.281 nan 8.370 nan 0.000 0.476 350 M N -0.174 119.411 119.600 -0.026 0.000 2.077 350 M HA -0.156 4.323 4.480 -0.002 0.000 0.261 350 M C 1.739 178.026 176.300 -0.021 0.000 1.070 350 M CA 1.165 56.451 55.300 -0.022 0.000 1.125 350 M CB -0.037 32.547 32.600 -0.026 0.000 1.339 350 M HN -0.026 nan 8.290 nan 0.000 0.409 351 L N 0.656 121.867 121.223 -0.020 0.000 2.042 351 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 351 L C 2.706 179.570 176.870 -0.010 0.000 1.076 351 L CA 2.194 57.024 54.840 -0.015 0.000 0.749 351 L CB -1.033 41.021 42.059 -0.007 0.000 0.893 351 L HN 0.415 nan 8.230 nan 0.000 0.432 352 A N -1.063 121.752 122.820 -0.008 0.000 1.930 352 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 352 A C 2.419 179.998 177.584 -0.008 0.000 1.175 352 A CA 1.612 53.646 52.037 -0.005 0.000 0.627 352 A CB -0.849 18.150 19.000 -0.003 0.000 0.815 352 A HN 0.405 nan 8.150 nan 0.000 0.443 353 A N -0.323 122.490 122.820 -0.012 0.000 2.014 353 A HA 0.483 4.802 4.320 -0.002 0.000 0.218 353 A C 1.529 179.099 177.584 -0.023 0.000 1.163 353 A CA 0.929 52.957 52.037 -0.016 0.000 0.652 353 A CB -0.873 18.116 19.000 -0.017 0.000 0.808 353 A HN 1.006 nan 8.150 nan 0.000 0.449 354 A N -0.923 121.883 122.820 -0.025 0.000 2.425 354 A HA 0.463 4.782 4.320 -0.002 0.000 0.242 354 A C 1.648 179.217 177.584 -0.025 0.000 1.077 354 A CA 0.178 52.196 52.037 -0.033 0.000 0.781 354 A CB -0.138 18.840 19.000 -0.037 0.000 1.020 354 A HN 0.691 nan 8.150 nan 0.000 0.494 355 G N -0.073 108.708 108.800 -0.031 0.000 2.440 355 G HA2 0.088 4.046 3.960 -0.002 0.000 0.218 355 G HA3 0.088 4.046 3.960 -0.002 0.000 0.218 355 G C 0.386 175.286 174.900 0.000 0.000 1.154 355 G CA 1.532 46.620 45.100 -0.019 0.000 0.767 355 G HN 0.883 nan 8.290 nan 0.000 0.552 356 L N 0.310 121.533 121.223 0.001 0.000 2.406 356 L HA 0.729 5.068 4.340 -0.002 0.000 0.272 356 L C -0.148 176.722 176.870 -0.000 0.000 0.980 356 L CA -0.582 54.268 54.840 0.017 0.000 0.831 356 L CB 1.866 43.949 42.059 0.038 0.000 1.253 356 L HN 0.023 nan 8.230 nan 0.000 0.406 357 G N 6.173 114.978 108.800 0.008 0.000 2.384 357 G HA2 0.611 4.570 3.960 -0.002 0.000 0.316 357 G HA3 0.611 4.570 3.960 -0.002 0.000 0.316 357 G C -0.868 174.042 174.900 0.015 0.000 1.160 357 G CA -0.369 44.731 45.100 -0.001 0.000 0.936 357 G HN 0.568 nan 8.290 nan 0.000 0.455 358 I N 2.103 122.678 120.570 0.009 0.000 2.362 358 I HA 0.440 4.609 4.170 -0.002 0.000 0.289 358 I C 0.515 176.671 176.117 0.065 0.000 0.994 358 I CA -0.831 60.494 61.300 0.041 0.000 1.158 358 I CB 2.115 40.135 38.000 0.033 0.000 1.315 358 I HN 0.507 nan 8.210 nan 0.000 0.451 359 A N 6.822 129.689 122.820 0.078 0.000 2.269 359 A HA 0.479 4.798 4.320 -0.002 0.000 0.302 359 A C -0.944 176.722 177.584 0.137 0.000 1.266 359 A CA -0.172 51.917 52.037 0.085 0.000 0.894 359 A CB 0.101 19.127 19.000 0.044 0.000 1.147 359 A HN 0.583 nan 8.150 nan 0.000 0.537 360 F N 4.212 124.171 119.950 0.016 0.000 2.361 360 F HA 0.302 4.828 4.527 -0.002 0.000 0.364 360 F C 0.514 176.316 175.800 0.005 0.000 1.117 360 F CA -0.750 57.263 58.000 0.020 0.000 1.071 360 F CB 0.455 39.480 39.000 0.042 0.000 1.188 360 F HN 0.738 nan 8.300 nan 0.000 0.464 361 N N 4.170 122.524 118.700 -0.578 0.000 2.666 361 N HA -0.232 4.507 4.740 -0.002 0.000 0.274 361 N C -0.728 174.672 175.510 -0.182 0.000 1.043 361 N CA 0.813 53.601 53.050 -0.436 0.000 0.782 361 N CB -0.484 37.636 38.487 -0.611 0.000 0.912 361 N HN 0.613 nan 8.380 nan 0.000 0.556 362 A N 1.057 123.814 122.820 -0.105 0.000 2.330 362 A HA 0.573 4.892 4.320 -0.002 0.000 0.329 362 A C 0.445 178.010 177.584 -0.031 0.000 1.135 362 A CA -0.736 51.281 52.037 -0.034 0.000 0.817 362 A CB 1.344 20.343 19.000 -0.001 0.000 1.269 362 A HN 0.144 nan 8.150 nan 0.000 0.469 363 K N 0.855 121.249 120.400 -0.010 0.000 2.319 363 K HA 0.186 4.505 4.320 -0.002 0.000 0.265 363 K C -1.927 174.670 176.600 -0.005 0.000 1.000 363 K CA -1.672 54.611 56.287 -0.007 0.000 0.943 363 K CB 0.153 32.657 32.500 0.005 0.000 0.950 363 K HN 0.271 nan 8.250 nan 0.000 0.485 364 P HA -0.148 nan 4.420 nan 0.000 0.218 364 P C 0.959 178.260 177.300 0.001 0.000 1.148 364 P CA 1.399 64.497 63.100 -0.004 0.000 0.822 364 P CB 0.163 31.861 31.700 -0.003 0.000 0.784 365 A N -0.796 122.027 122.820 0.005 0.000 1.908 365 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 365 A C 2.127 179.715 177.584 0.007 0.000 1.181 365 A CA 1.577 53.619 52.037 0.007 0.000 0.627 365 A CB -1.547 17.459 19.000 0.012 0.000 0.818 365 A HN 0.169 nan 8.150 nan 0.000 0.445 366 L N -0.774 120.453 121.223 0.007 0.000 2.049 366 L HA 0.031 4.370 4.340 -0.002 0.000 0.203 366 L C 2.431 179.306 176.870 0.009 0.000 1.074 366 L CA 1.560 56.404 54.840 0.008 0.000 0.749 366 L CB -0.558 41.508 42.059 0.011 0.000 0.907 366 L HN 0.297 nan 8.230 nan 0.000 0.439 367 R N -0.239 120.264 120.500 0.006 0.000 2.133 367 R HA -0.251 4.088 4.340 -0.002 0.000 0.247 367 R C 2.171 178.475 176.300 0.007 0.000 1.151 367 R CA 1.863 57.966 56.100 0.006 0.000 0.971 367 R CB -0.505 29.793 30.300 -0.003 0.000 0.866 367 R HN 0.667 nan 8.270 nan 0.000 0.447 368 E N 0.162 120.365 120.200 0.005 0.000 2.150 368 E HA -0.088 4.261 4.350 -0.002 0.000 0.193 368 E C 1.723 178.328 176.600 0.007 0.000 0.985 368 E CA 1.399 57.802 56.400 0.005 0.000 0.814 368 E CB -0.316 29.386 29.700 0.004 0.000 0.752 368 E HN 0.340 nan 8.360 nan 0.000 0.466 369 V N -3.301 116.618 119.914 0.009 0.000 3.528 369 V HA 0.764 4.882 4.120 -0.002 0.000 0.294 369 V C 1.142 177.243 176.094 0.013 0.000 1.404 369 V CA 0.329 62.635 62.300 0.009 0.000 1.065 369 V CB -0.005 31.822 31.823 0.007 0.000 0.904 369 V HN 0.577 nan 8.190 nan 0.000 0.435 370 A N 0.635 123.465 122.820 0.016 0.000 2.388 370 A HA 0.377 4.696 4.320 -0.002 0.000 0.257 370 A C 1.070 178.671 177.584 0.030 0.000 1.095 370 A CA 0.279 52.329 52.037 0.022 0.000 0.791 370 A CB 0.172 19.189 19.000 0.027 0.000 1.029 370 A HN 0.445 nan 8.150 nan 0.000 0.489 371 D N 0.768 121.188 120.400 0.034 0.000 2.133 371 D HA -0.004 4.635 4.640 -0.002 0.000 0.195 371 D C 0.830 177.166 176.300 0.060 0.000 0.997 371 D CA 2.306 56.334 54.000 0.046 0.000 0.840 371 D CB 0.026 40.855 40.800 0.049 0.000 0.947 371 D HN 0.735 nan 8.370 nan 0.000 0.452 372 A N -0.743 122.116 122.820 0.064 0.000 2.539 372 A HA 0.594 4.913 4.320 -0.002 0.000 0.296 372 A C -0.908 176.720 177.584 0.074 0.000 1.073 372 A CA -0.463 51.622 52.037 0.081 0.000 0.700 372 A CB 2.128 21.193 19.000 0.108 0.000 1.296 372 A HN -0.068 nan 8.150 nan 0.000 0.405 373 S N 0.369 116.114 115.700 0.076 0.000 2.538 373 S HA 0.689 5.158 4.470 -0.002 0.000 0.288 373 S C -1.014 173.631 174.600 0.075 0.000 1.108 373 S CA -0.385 57.851 58.200 0.061 0.000 0.971 373 S CB 1.036 64.255 63.200 0.032 0.000 1.041 373 S HN 0.550 nan 8.310 nan 0.000 0.483 374 L N 2.147 123.410 121.223 0.066 0.000 2.341 374 L HA 0.504 4.843 4.340 -0.002 0.000 0.278 374 L C 0.433 177.237 176.870 -0.110 0.000 1.005 374 L CA -0.399 54.482 54.840 0.068 0.000 0.818 374 L CB 1.946 44.127 42.059 0.203 0.000 1.259 374 L HN 0.637 nan 8.230 nan 0.000 0.418 375 S N -0.700 114.909 115.700 -0.153 0.000 2.559 375 S HA 0.186 4.655 4.470 -0.002 0.000 0.226 375 S C -0.009 174.306 174.600 -0.476 0.000 1.000 375 S CA -0.232 57.764 58.200 -0.340 0.000 0.948 375 S CB 0.096 63.071 63.200 -0.375 0.000 0.870 375 S HN 0.587 nan 8.310 nan 0.000 0.497 376 H N 1.549 120.558 119.070 -0.102 0.000 2.479 376 H HA 0.348 4.903 4.556 -0.002 0.000 0.335 376 H C -2.503 172.696 175.328 -0.215 0.000 1.142 376 H CA -1.947 54.058 56.048 -0.071 0.000 1.234 376 H CB 0.773 30.637 29.762 0.170 0.000 1.503 376 H HN -0.108 nan 8.280 nan 0.000 0.510 377 P HA 0.086 nan 4.420 nan 0.000 0.214 377 P C -1.316 175.749 177.300 -0.392 0.000 1.807 377 P CA 0.007 62.888 63.100 -0.365 0.000 0.921 377 P CB -0.577 30.887 31.700 -0.394 0.000 1.835 378 Y N -0.170 120.310 120.300 0.300 0.000 2.333 378 Y HA 0.193 4.742 4.550 -0.001 0.000 0.324 378 Y C 1.183 177.197 175.900 0.189 0.000 1.033 378 Y CA -0.991 57.205 58.100 0.161 0.000 1.224 378 Y CB 1.829 40.304 38.460 0.024 0.000 1.120 378 Y HN -0.186 nan 8.280 nan 0.000 0.457 379 L N 2.597 123.872 121.223 0.086 0.000 2.275 379 L HA -0.155 4.184 4.340 -0.002 0.000 0.215 379 L C 1.913 178.686 176.870 -0.162 0.000 1.119 379 L CA 1.881 56.550 54.840 -0.285 0.000 0.790 379 L CB -0.310 41.462 42.059 -0.478 0.000 0.919 379 L HN 0.768 nan 8.230 nan 0.000 0.443 380 D N -1.954 118.368 120.400 -0.131 0.000 2.309 380 D HA -0.217 4.422 4.640 -0.002 0.000 0.212 380 D C 1.783 177.765 176.300 -0.530 0.000 0.968 380 D CA 1.339 55.171 54.000 -0.280 0.000 0.882 380 D CB -0.984 39.658 40.800 -0.263 0.000 0.918 380 D HN 0.516 nan 8.370 nan 0.000 0.503 381 T N -1.370 112.993 114.554 -0.317 0.000 2.929 381 T HA -0.115 4.234 4.350 -0.002 0.000 0.271 381 T C 2.133 176.689 174.700 -0.240 0.000 1.085 381 T CA 0.834 62.733 62.100 -0.335 0.000 1.125 381 T CB -0.764 68.177 68.868 0.122 0.000 0.874 381 T HN 0.068 nan 8.240 nan 0.000 0.494 382 V N 1.771 121.594 119.914 -0.153 0.000 2.332 382 V HA -0.147 3.972 4.120 -0.002 0.000 0.248 382 V C 2.711 178.688 176.094 -0.194 0.000 1.055 382 V CA 1.615 63.848 62.300 -0.112 0.000 1.038 382 V CB -0.800 30.989 31.823 -0.056 0.000 0.651 382 V HN 0.510 nan 8.190 nan 0.000 0.450 383 L N -1.242 119.794 121.223 -0.313 0.000 2.079 383 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 383 L C 2.487 179.257 176.870 -0.166 0.000 1.081 383 L CA 1.476 56.156 54.840 -0.267 0.000 0.752 383 L CB -0.691 41.185 42.059 -0.305 0.000 0.896 383 L HN 0.268 nan 8.230 nan 0.000 0.433 384 F N 0.040 119.877 119.950 -0.189 0.000 2.171 384 F HA -0.162 4.364 4.527 -0.002 0.000 0.300 384 F C 2.303 177.652 175.800 -0.751 0.000 1.090 384 F CA 0.757 58.544 58.000 -0.355 0.000 1.293 384 F CB -1.087 37.752 39.000 -0.268 0.000 1.013 384 F HN -0.020 nan 8.300 nan 0.000 0.486 385 L N -0.471 120.538 121.223 -0.356 0.000 2.362 385 L HA -0.110 4.229 4.340 -0.002 0.000 0.219 385 L C 1.630 178.412 176.870 -0.147 0.000 1.134 385 L CA 0.739 55.361 54.840 -0.364 0.000 0.807 385 L CB -0.549 41.470 42.059 -0.067 0.000 0.927 385 L HN 0.167 nan 8.230 nan 0.000 0.447 386 L N -0.369 120.793 121.223 -0.102 0.000 2.653 386 L HA 0.243 4.582 4.340 -0.002 0.000 0.231 386 L C 1.288 178.215 176.870 0.095 0.000 1.153 386 L CA 0.318 55.179 54.840 0.034 0.000 0.933 386 L CB -0.134 41.924 42.059 -0.000 0.000 1.175 386 L HN 0.402 nan 8.230 nan 0.000 0.473 387 G N 0.196 109.033 108.800 0.062 0.000 2.141 387 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.242 387 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.242 387 G C 0.097 175.097 174.900 0.167 0.000 0.982 387 G CA 0.007 45.239 45.100 0.221 0.000 0.662 387 G HN 0.119 nan 8.290 nan 0.000 0.527 388 V N 1.337 121.321 119.914 0.117 0.000 2.617 388 V HA 0.781 4.899 4.120 -0.002 0.000 0.298 388 V C 1.002 177.220 176.094 0.205 0.000 1.048 388 V CA 0.148 62.532 62.300 0.140 0.000 0.964 388 V CB 1.605 33.489 31.823 0.100 0.000 1.004 388 V HN 0.771 nan 8.190 nan 0.000 0.466 389 T N 1.180 115.829 114.554 0.158 0.000 2.944 389 T HA 0.459 4.808 4.350 -0.002 0.000 0.284 389 T C 0.793 175.599 174.700 0.177 0.000 1.010 389 T CA -0.585 61.584 62.100 0.115 0.000 1.025 389 T CB 1.861 70.754 68.868 0.042 0.000 1.079 389 T HN 0.479 nan 8.240 nan 0.000 0.516 390 R N 1.413 121.994 120.500 0.136 0.000 2.073 390 R HA 0.102 4.441 4.340 -0.002 0.000 0.234 390 R C 2.537 178.902 176.300 0.108 0.000 1.134 390 R CA 2.262 58.481 56.100 0.200 0.000 0.952 390 R CB -1.412 28.964 30.300 0.127 0.000 0.850 390 R HN 0.884 nan 8.270 nan 0.000 0.433 391 G N 0.137 108.969 108.800 0.053 0.000 2.469 391 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.220 391 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.220 391 G C 1.275 176.203 174.900 0.047 0.000 1.136 391 G CA 0.982 46.104 45.100 0.038 0.000 0.759 391 G HN 0.490 nan 8.290 nan 0.000 0.562 392 E N -0.134 120.102 120.200 0.060 0.000 2.072 392 E HA -0.051 4.298 4.350 -0.002 0.000 0.191 392 E C 2.513 179.149 176.600 0.059 0.000 0.985 392 E CA 0.536 56.971 56.400 0.058 0.000 0.801 392 E CB -0.131 29.611 29.700 0.069 0.000 0.750 392 E HN 0.515 nan 8.360 nan 0.000 0.452 393 I N 1.121 121.737 120.570 0.076 0.000 2.179 393 I HA -0.288 3.881 4.170 -0.002 0.000 0.242 393 I C 2.252 178.399 176.117 0.050 0.000 1.088 393 I CA 1.366 62.705 61.300 0.065 0.000 1.357 393 I CB -0.212 37.839 38.000 0.084 0.000 1.051 393 I HN 0.095 nan 8.210 nan 0.000 0.409 394 E N 0.736 120.969 120.200 0.054 0.000 2.072 394 E HA -0.199 4.150 4.350 -0.002 0.000 0.191 394 E C 2.342 178.957 176.600 0.024 0.000 0.985 394 E CA 1.205 57.626 56.400 0.036 0.000 0.801 394 E CB -0.180 29.539 29.700 0.032 0.000 0.750 394 E HN 0.514 nan 8.360 nan 0.000 0.452 395 A N 1.429 124.265 122.820 0.026 0.000 1.877 395 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 395 A C 2.375 179.971 177.584 0.020 0.000 1.186 395 A CA 1.843 53.892 52.037 0.020 0.000 0.620 395 A CB -0.680 18.332 19.000 0.021 0.000 0.822 395 A HN 0.305 nan 8.150 nan 0.000 0.443 396 A N -0.350 122.485 122.820 0.025 0.000 1.929 396 A HA -0.113 4.205 4.320 -0.002 0.000 0.216 396 A C 1.731 179.326 177.584 0.019 0.000 1.176 396 A CA 1.748 53.799 52.037 0.023 0.000 0.628 396 A CB -0.486 18.530 19.000 0.028 0.000 0.816 396 A HN 0.447 nan 8.150 nan 0.000 0.444 397 D N 0.212 120.623 120.400 0.019 0.000 2.144 397 D HA -0.013 4.626 4.640 -0.002 0.000 0.200 397 D C 2.082 178.389 176.300 0.010 0.000 0.978 397 D CA 1.410 55.418 54.000 0.014 0.000 0.833 397 D CB -0.331 40.478 40.800 0.016 0.000 0.961 397 D HN 0.423 nan 8.370 nan 0.000 0.470 398 A N 0.219 123.045 122.820 0.010 0.000 2.119 398 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 398 A C 2.224 179.811 177.584 0.006 0.000 1.153 398 A CA 0.392 52.433 52.037 0.006 0.000 0.692 398 A CB -0.480 18.523 19.000 0.004 0.000 0.799 398 A HN 0.181 nan 8.150 nan 0.000 0.458 399 I N -0.649 119.926 120.570 0.009 0.000 2.439 399 I HA 0.111 4.280 4.170 -0.002 0.000 0.251 399 I C 1.179 177.301 176.117 0.008 0.000 1.139 399 I CA 1.144 62.450 61.300 0.008 0.000 1.438 399 I CB -0.518 37.489 38.000 0.011 0.000 1.085 399 I HN 0.626 nan 8.210 nan 0.000 0.427 400 D N 0.000 120.405 120.400 0.008 0.000 6.856 400 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 400 D CA 0.000 54.004 54.000 0.007 0.000 0.868 400 D CB 0.000 40.804 40.800 0.006 0.000 0.688 400 D HN 0.000 nan 8.370 nan 0.000 0.683