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 2ywo_1_A DATA FIRST_RESID 2 DATA SEQUENCE LQYPELPLES PLIDAELPDP RGGRYRLSQF HEPLLAVVFX CNHCPYVKGS DATA SEQUENCE IGELVALAER YRGKVAFVGI NANDYEKYPE DAPEKXAAFA EEHGIFFPYL DATA SEQUENCE LDETQEVAKA YRALRTPEVF LFDERRLLRY HGRVNDNPKD PSKVQSHDLE DATA SEQUENCE AAIEALLRGE EPPLKEAPAI GCTIKWRPGN EPEVRIG 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.879 176.870 0.014 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.061 42.059 0.003 0.000 0.961 3 Q N 3.978 123.796 119.800 0.030 0.000 2.331 3 Q HA 0.467 4.798 4.340 -0.016 0.000 0.272 3 Q C -1.265 174.812 176.000 0.129 0.000 1.062 3 Q CA -0.903 54.933 55.803 0.055 0.000 0.806 3 Q CB 2.585 31.343 28.738 0.033 0.000 1.312 3 Q HN 0.585 nan 8.270 nan 0.000 0.431 4 Y N 0.650 120.923 120.300 -0.044 0.000 3.168 4 Y HA -0.200 4.340 4.550 -0.017 0.000 0.207 4 Y C -2.140 173.751 175.900 -0.016 0.000 1.280 4 Y CA 0.153 58.227 58.100 -0.042 0.000 1.235 4 Y CB -0.948 37.471 38.460 -0.068 0.000 1.370 4 Y HN 0.408 nan 8.280 nan 0.000 0.537 5 P HA 0.090 nan 4.420 nan 0.000 0.274 5 P C -0.140 177.104 177.300 -0.094 0.000 1.231 5 P CA -0.162 62.920 63.100 -0.029 0.000 0.790 5 P CB 0.806 32.491 31.700 -0.025 0.000 0.951 6 E N 1.577 121.761 120.200 -0.027 0.000 2.422 6 E HA 0.094 4.434 4.350 -0.016 0.000 0.260 6 E C -0.486 176.088 176.600 -0.043 0.000 1.108 6 E CA -0.772 55.626 56.400 -0.005 0.000 0.943 6 E CB 0.177 29.947 29.700 0.117 0.000 0.961 6 E HN 0.173 nan 8.360 nan 0.000 0.443 7 L N 3.686 124.873 121.223 -0.060 0.000 2.477 7 L HA 0.172 4.502 4.340 -0.016 0.000 0.272 7 L C -2.023 174.824 176.870 -0.039 0.000 1.157 7 L CA -1.461 53.338 54.840 -0.068 0.000 0.889 7 L CB 0.183 42.216 42.059 -0.044 0.000 1.158 7 L HN 0.582 nan 8.230 nan 0.000 0.473 8 P HA 0.111 nan 4.420 nan 0.000 0.277 8 P C -0.401 176.891 177.300 -0.014 0.000 1.240 8 P CA -0.595 62.496 63.100 -0.015 0.000 0.798 8 P CB 0.783 32.473 31.700 -0.016 0.000 0.979 9 L N 2.186 123.401 121.223 -0.013 0.000 2.499 9 L HA -0.041 4.289 4.340 -0.016 0.000 0.281 9 L C 1.308 178.178 176.870 0.001 0.000 1.234 9 L CA 0.611 55.441 54.840 -0.016 0.000 0.839 9 L CB -0.371 41.680 42.059 -0.013 0.000 1.104 9 L HN 0.557 nan 8.230 nan 0.000 0.500 10 E N -1.070 119.138 120.200 0.013 0.000 4.028 10 E HA -0.171 4.169 4.350 -0.016 0.000 0.343 10 E C 0.252 176.884 176.600 0.054 0.000 0.700 10 E CA 1.095 57.516 56.400 0.036 0.000 1.288 10 E CB -1.516 28.199 29.700 0.024 0.000 1.677 10 E HN 0.789 nan 8.360 nan 0.000 0.424 11 S N 0.836 116.568 115.700 0.054 0.000 2.549 11 S HA 0.470 4.931 4.470 -0.016 0.000 0.279 11 S C -2.315 172.371 174.600 0.143 0.000 1.321 11 S CA -1.086 57.151 58.200 0.061 0.000 1.054 11 S CB 1.579 64.793 63.200 0.024 0.000 0.899 11 S HN -0.178 nan 8.310 nan 0.000 0.497 12 P HA 0.171 nan 4.420 nan 0.000 0.272 12 P C -0.147 177.174 177.300 0.035 0.000 1.223 12 P CA -0.706 62.439 63.100 0.076 0.000 0.784 12 P CB 0.305 32.009 31.700 0.007 0.000 0.923 13 L N 3.278 124.416 121.223 -0.142 0.000 2.525 13 L HA 0.061 4.391 4.340 -0.016 0.000 0.278 13 L C -0.428 176.270 176.870 -0.287 0.000 1.218 13 L CA 0.717 55.230 54.840 -0.544 0.000 0.878 13 L CB -0.481 41.156 42.059 -0.704 0.000 1.127 13 L HN 0.229 nan 8.230 nan 0.000 0.492 14 I N 4.952 125.338 120.570 -0.307 0.000 2.291 14 I HA 0.158 4.318 4.170 -0.016 0.000 0.290 14 I C 0.064 176.163 176.117 -0.031 0.000 1.050 14 I CA -0.553 60.612 61.300 -0.225 0.000 1.245 14 I CB 0.724 38.428 38.000 -0.493 0.000 1.405 14 I HN 0.636 nan 8.210 nan 0.000 0.478 15 D N 5.407 125.787 120.400 -0.034 0.000 2.382 15 D HA 0.587 5.217 4.640 -0.016 0.000 0.240 15 D C -0.436 175.899 176.300 0.060 0.000 1.146 15 D CA 0.317 54.321 54.000 0.008 0.000 0.897 15 D CB 1.220 42.010 40.800 -0.017 0.000 1.197 15 D HN 0.667 nan 8.370 nan 0.000 0.432 16 A N 2.084 124.943 122.820 0.066 0.000 2.594 16 A HA 0.470 4.780 4.320 -0.016 0.000 0.296 16 A C -1.249 176.374 177.584 0.064 0.000 1.056 16 A CA -0.742 51.343 52.037 0.079 0.000 0.693 16 A CB 1.256 20.330 19.000 0.123 0.000 1.278 16 A HN 0.519 nan 8.150 nan 0.000 0.408 17 E N 1.587 121.822 120.200 0.058 0.000 2.191 17 E HA 0.708 5.048 4.350 -0.016 0.000 0.263 17 E C -1.668 174.974 176.600 0.069 0.000 0.881 17 E CA -0.392 56.040 56.400 0.054 0.000 0.757 17 E CB 1.002 30.715 29.700 0.023 0.000 1.147 17 E HN 0.617 nan 8.360 nan 0.000 0.414 18 L N 5.025 126.306 121.223 0.097 0.000 2.376 18 L HA 0.637 4.968 4.340 -0.016 0.000 0.258 18 L C -2.415 174.530 176.870 0.124 0.000 1.013 18 L CA -2.263 52.634 54.840 0.094 0.000 0.822 18 L CB 2.610 44.718 42.059 0.083 0.000 1.388 18 L HN 0.501 nan 8.230 nan 0.000 0.413 19 P HA 0.149 nan 4.420 nan 0.000 0.286 19 P C -1.690 175.671 177.300 0.101 0.000 1.261 19 P CA -0.303 62.857 63.100 0.101 0.000 0.821 19 P CB 1.758 33.489 31.700 0.052 0.000 1.013 20 D N 3.203 123.699 120.400 0.160 0.000 2.280 20 D HA 0.155 4.785 4.640 -0.016 0.000 0.236 20 D C -1.329 175.004 176.300 0.055 0.000 1.082 20 D CA -2.489 51.576 54.000 0.109 0.000 0.834 20 D CB 1.547 42.480 40.800 0.220 0.000 1.100 20 D HN 0.146 nan 8.370 nan 0.000 0.486 21 P HA -0.140 nan 4.420 nan 0.000 0.220 21 P C 0.876 178.181 177.300 0.009 0.000 1.144 21 P CA 0.770 63.851 63.100 -0.032 0.000 0.800 21 P CB 0.399 32.043 31.700 -0.094 0.000 0.772 22 R N -0.697 119.827 120.500 0.040 0.000 2.275 22 R HA 0.291 4.621 4.340 -0.016 0.000 0.199 22 R C 0.899 177.241 176.300 0.070 0.000 0.989 22 R CA 0.611 56.745 56.100 0.056 0.000 1.016 22 R CB -0.026 30.317 30.300 0.071 0.000 0.918 22 R HN 0.243 nan 8.270 nan 0.000 0.473 23 G N -0.652 108.199 108.800 0.085 0.000 2.435 23 G HA2 0.334 4.285 3.960 -0.016 0.000 0.603 23 G HA3 0.334 4.285 3.960 -0.016 0.000 0.603 23 G C -0.295 174.670 174.900 0.107 0.000 1.496 23 G CA -0.767 44.380 45.100 0.077 0.000 0.896 23 G HN 0.452 nan 8.290 nan 0.000 0.657 24 G N 0.199 109.023 108.800 0.040 0.000 2.795 24 G HA2 0.270 4.221 3.960 -0.016 0.000 0.664 24 G HA3 0.270 4.221 3.960 -0.016 0.000 0.664 24 G C -0.340 174.543 174.900 -0.028 0.000 1.381 24 G CA 0.198 45.274 45.100 -0.040 0.000 0.853 24 G HN 1.185 nan 8.290 nan 0.000 0.545 25 R N -0.765 119.627 120.500 -0.181 0.000 2.803 25 R HA 0.666 4.996 4.340 -0.016 0.000 0.276 25 R C -1.300 174.822 176.300 -0.296 0.000 0.978 25 R CA -0.769 55.280 56.100 -0.085 0.000 0.939 25 R CB 1.868 32.136 30.300 -0.054 0.000 1.179 25 R HN 0.534 nan 8.270 nan 0.000 0.472 26 Y N 0.149 120.462 120.300 0.022 0.000 2.442 26 Y HA 0.416 4.957 4.550 -0.015 0.000 0.344 26 Y C -0.133 175.747 175.900 -0.034 0.000 0.976 26 Y CA -0.924 57.175 58.100 -0.001 0.000 1.040 26 Y CB 2.261 40.815 38.460 0.157 0.000 1.228 26 Y HN 0.289 nan 8.280 nan 0.000 0.451 27 R N 3.170 123.653 120.500 -0.028 0.000 2.338 27 R HA 0.443 4.774 4.340 -0.016 0.000 0.317 27 R C 0.237 176.471 176.300 -0.111 0.000 0.968 27 R CA -0.395 55.671 56.100 -0.056 0.000 0.849 27 R CB 0.821 31.059 30.300 -0.103 0.000 1.128 27 R HN 0.950 nan 8.270 nan 0.000 0.448 28 L N 2.143 123.398 121.223 0.054 0.000 2.129 28 L HA -0.209 4.121 4.340 -0.016 0.000 0.212 28 L C 2.051 178.951 176.870 0.050 0.000 1.087 28 L CA 1.807 56.744 54.840 0.163 0.000 0.757 28 L CB -0.442 41.678 42.059 0.102 0.000 0.896 28 L HN 0.727 nan 8.230 nan 0.000 0.434 29 S N -0.585 115.076 115.700 -0.065 0.000 2.561 29 S HA -0.167 4.294 4.470 -0.016 0.000 0.225 29 S C 1.789 176.266 174.600 -0.205 0.000 0.977 29 S CA 0.571 58.722 58.200 -0.082 0.000 0.926 29 S CB -0.261 62.913 63.200 -0.043 0.000 0.769 29 S HN 0.656 nan 8.310 nan 0.000 0.533 30 Q N 0.135 119.685 119.800 -0.416 0.000 2.311 30 Q HA 0.091 4.421 4.340 -0.016 0.000 0.203 30 Q C -0.393 175.032 176.000 -0.959 0.000 0.954 30 Q CA 0.264 55.693 55.803 -0.624 0.000 0.885 30 Q CB -0.468 27.920 28.738 -0.583 0.000 0.963 30 Q HN 0.547 nan 8.270 nan 0.000 0.471 31 F N 1.781 121.512 119.950 -0.365 0.000 2.467 31 F HA 0.196 4.714 4.527 -0.015 0.000 0.362 31 F C 0.347 175.944 175.800 -0.338 0.000 1.090 31 F CA -0.266 57.570 58.000 -0.274 0.000 1.202 31 F CB 0.673 39.619 39.000 -0.090 0.000 1.113 31 F HN 0.106 nan 8.300 nan 0.000 0.541 32 H N -0.389 118.800 119.070 0.199 0.000 2.528 32 H HA 0.201 4.748 4.556 -0.016 0.000 0.282 32 H C 0.064 175.461 175.328 0.115 0.000 1.097 32 H CA -0.450 55.671 56.048 0.122 0.000 1.121 32 H CB 0.213 30.021 29.762 0.077 0.000 1.590 32 H HN 0.501 nan 8.280 nan 0.000 0.553 33 E N 1.091 121.415 120.200 0.208 0.000 2.408 33 E HA -0.004 4.337 4.350 -0.016 0.000 0.259 33 E C -1.377 175.295 176.600 0.120 0.000 1.110 33 E CA -1.444 55.047 56.400 0.151 0.000 0.929 33 E CB 0.514 30.291 29.700 0.128 0.000 0.971 33 E HN 0.109 nan 8.360 nan 0.000 0.438 34 P HA -0.150 nan 4.420 nan 0.000 0.215 34 P C -0.390 176.943 177.300 0.055 0.000 1.157 34 P CA 1.392 64.531 63.100 0.066 0.000 0.874 34 P CB 0.237 31.964 31.700 0.046 0.000 0.790 35 L N -1.846 119.394 121.223 0.029 0.000 2.319 35 L HA 0.582 4.912 4.340 -0.016 0.000 0.267 35 L C -0.527 176.335 176.870 -0.014 0.000 1.011 35 L CA -1.233 53.610 54.840 0.004 0.000 0.818 35 L CB 1.746 43.763 42.059 -0.071 0.000 1.316 35 L HN -0.240 nan 8.230 nan 0.000 0.432 36 L N 1.869 123.095 121.223 0.005 0.000 2.438 36 L HA 0.783 5.113 4.340 -0.016 0.000 0.270 36 L C -0.892 175.936 176.870 -0.071 0.000 0.972 36 L CA -0.215 54.600 54.840 -0.041 0.000 0.831 36 L CB 1.726 43.828 42.059 0.071 0.000 1.273 36 L HN 0.639 nan 8.230 nan 0.000 0.405 37 A N 5.221 127.812 122.820 -0.381 0.000 2.267 37 A HA 0.731 5.041 4.320 -0.016 0.000 0.315 37 A C -1.099 176.293 177.584 -0.321 0.000 1.297 37 A CA -0.511 51.259 52.037 -0.445 0.000 0.865 37 A CB 0.943 19.287 19.000 -1.092 0.000 1.165 37 A HN 0.513 nan 8.150 nan 0.000 0.513 38 V N 3.694 123.588 119.914 -0.034 0.000 2.370 38 V HA 0.378 4.488 4.120 -0.016 0.000 0.279 38 V C -0.243 175.840 176.094 -0.018 0.000 1.029 38 V CA -0.357 61.895 62.300 -0.080 0.000 0.870 38 V CB 1.289 33.083 31.823 -0.050 0.000 0.984 38 V HN 0.588 nan 8.190 nan 0.000 0.451 39 V N 6.049 125.893 119.914 -0.117 0.000 2.378 39 V HA 0.480 4.590 4.120 -0.016 0.000 0.288 39 V C -0.214 175.833 176.094 -0.079 0.000 1.016 39 V CA -0.529 61.779 62.300 0.014 0.000 0.840 39 V CB 1.113 32.983 31.823 0.078 0.000 0.994 39 V HN 0.612 nan 8.190 nan 0.000 0.431 43 N N 0.605 119.097 118.700 -0.347 0.000 2.405 43 N HA 0.027 4.758 4.740 -0.016 0.000 0.175 43 N C 1.308 176.588 175.510 -0.384 0.000 1.051 43 N CA 1.628 54.175 53.050 -0.840 0.000 0.899 43 N CB -0.359 37.857 38.487 -0.451 0.000 1.000 43 N HN 0.950 nan 8.380 nan 0.000 0.451 44 H N -1.567 117.376 119.070 -0.211 0.000 2.885 44 H HA 0.216 4.761 4.556 -0.018 0.000 0.260 44 H C 0.223 175.546 175.328 -0.008 0.000 0.985 44 H CA -0.381 55.636 56.048 -0.052 0.000 1.210 44 H CB -0.796 28.974 29.762 0.012 0.000 1.466 44 H HN -0.026 nan 8.280 nan 0.000 0.493 45 C N 5.978 124.948 119.300 -0.550 0.000 2.590 45 C HA 0.071 4.521 4.460 -0.016 0.000 0.411 45 C C -0.374 174.560 174.990 -0.093 0.000 1.420 45 C CA -1.026 57.785 59.018 -0.346 0.000 1.643 45 C CB 0.653 28.250 27.740 -0.239 0.000 2.528 45 C HN 0.404 nan 8.230 nan 0.000 0.606 46 P HA -0.147 nan 4.420 nan 0.000 0.219 46 P C 0.769 177.969 177.300 -0.167 0.000 1.146 46 P CA 1.828 64.858 63.100 -0.116 0.000 0.808 46 P CB -0.061 31.522 31.700 -0.195 0.000 0.779 47 Y N -0.432 119.834 120.300 -0.056 0.000 2.314 47 Y HA -0.095 4.447 4.550 -0.013 0.000 0.293 47 Y C 2.614 178.496 175.900 -0.031 0.000 1.129 47 Y CA 0.693 58.770 58.100 -0.040 0.000 1.201 47 Y CB -1.027 37.406 38.460 -0.045 0.000 0.999 47 Y HN -0.243 nan 8.280 nan 0.000 0.541 48 V N -0.100 119.875 119.914 0.101 0.000 2.446 48 V HA -0.202 3.908 4.120 -0.016 0.000 0.244 48 V C 2.011 178.131 176.094 0.044 0.000 1.039 48 V CA 1.508 63.843 62.300 0.059 0.000 1.045 48 V CB -0.388 31.443 31.823 0.014 0.000 0.681 48 V HN 0.288 nan 8.190 nan 0.000 0.459 49 K N 0.525 120.951 120.400 0.042 0.000 2.103 49 K HA -0.119 4.192 4.320 -0.016 0.000 0.207 49 K C 2.026 178.615 176.600 -0.018 0.000 1.048 49 K CA 1.521 57.829 56.287 0.035 0.000 0.930 49 K CB -0.480 32.068 32.500 0.079 0.000 0.716 49 K HN 0.549 nan 8.250 nan 0.000 0.444 50 G N 0.108 108.895 108.800 -0.022 0.000 2.813 50 G HA2 -0.124 3.826 3.960 -0.016 0.000 0.209 50 G HA3 -0.124 3.826 3.960 -0.016 0.000 0.209 50 G C 1.239 176.134 174.900 -0.008 0.000 1.150 50 G CA 0.670 45.754 45.100 -0.027 0.000 0.785 50 G HN 0.372 nan 8.290 nan 0.000 0.535 51 S N -0.694 115.008 115.700 0.003 0.000 2.632 51 S HA 0.151 4.611 4.470 -0.016 0.000 0.237 51 S C 1.828 176.432 174.600 0.008 0.000 1.037 51 S CA -0.077 58.137 58.200 0.023 0.000 1.009 51 S CB 0.159 63.392 63.200 0.055 0.000 0.974 51 S HN 0.053 nan 8.310 nan 0.000 0.544 52 I N 3.712 124.256 120.570 -0.044 0.000 2.361 52 I HA 0.096 4.256 4.170 -0.016 0.000 0.251 52 I C 2.183 178.249 176.117 -0.085 0.000 1.133 52 I CA 1.209 62.452 61.300 -0.095 0.000 1.413 52 I CB -0.938 36.900 38.000 -0.270 0.000 1.073 52 I HN 0.374 nan 8.210 nan 0.000 0.424 53 G N -0.360 108.403 108.800 -0.060 0.000 2.421 53 G HA2 -0.315 3.635 3.960 -0.016 0.000 0.216 53 G HA3 -0.315 3.635 3.960 -0.016 0.000 0.216 53 G C 1.594 176.485 174.900 -0.014 0.000 1.171 53 G CA 0.863 45.952 45.100 -0.019 0.000 0.775 53 G HN 0.540 nan 8.290 nan 0.000 0.543 54 E N -0.011 120.192 120.200 0.005 0.000 2.072 54 E HA -0.045 4.295 4.350 -0.016 0.000 0.191 54 E C 2.525 179.119 176.600 -0.009 0.000 0.985 54 E CA 0.487 56.898 56.400 0.019 0.000 0.801 54 E CB -0.215 29.532 29.700 0.079 0.000 0.750 54 E HN 0.440 nan 8.360 nan 0.000 0.452 55 L N 0.314 121.536 121.223 -0.001 0.000 2.042 55 L HA -0.191 4.139 4.340 -0.016 0.000 0.210 55 L C 2.538 179.291 176.870 -0.195 0.000 1.076 55 L CA 0.882 55.693 54.840 -0.047 0.000 0.749 55 L CB -0.333 41.764 42.059 0.063 0.000 0.893 55 L HN 0.136 nan 8.230 nan 0.000 0.432 56 V N -0.133 119.747 119.914 -0.056 0.000 2.427 56 V HA -0.248 3.862 4.120 -0.016 0.000 0.248 56 V C 2.696 178.772 176.094 -0.029 0.000 1.051 56 V CA 1.679 63.976 62.300 -0.005 0.000 1.048 56 V CB -0.755 31.070 31.823 0.004 0.000 0.666 56 V HN 0.475 nan 8.190 nan 0.000 0.456 57 A N -0.350 122.434 122.820 -0.061 0.000 1.933 57 A HA -0.123 4.187 4.320 -0.016 0.000 0.218 57 A C 2.208 179.699 177.584 -0.155 0.000 1.175 57 A CA 1.586 53.577 52.037 -0.078 0.000 0.628 57 A CB -0.439 18.518 19.000 -0.072 0.000 0.814 57 A HN 0.502 nan 8.150 nan 0.000 0.444 58 L N -0.925 120.177 121.223 -0.201 0.000 2.056 58 L HA -0.151 4.179 4.340 -0.016 0.000 0.207 58 L C 3.114 179.802 176.870 -0.302 0.000 1.078 58 L CA 0.991 55.704 54.840 -0.211 0.000 0.749 58 L CB -0.541 41.521 42.059 0.004 0.000 0.901 58 L HN 0.423 nan 8.230 nan 0.000 0.433 59 A N -0.102 122.309 122.820 -0.682 0.000 1.908 59 A HA -0.268 4.042 4.320 -0.016 0.000 0.218 59 A C 2.168 179.851 177.584 0.164 0.000 1.181 59 A CA 2.016 53.719 52.037 -0.557 0.000 0.627 59 A CB -0.459 18.053 19.000 -0.813 0.000 0.818 59 A HN 0.397 nan 8.150 nan 0.000 0.445 60 E N 0.044 120.345 120.200 0.167 0.000 2.031 60 E HA -0.204 4.136 4.350 -0.016 0.000 0.193 60 E C 2.157 178.721 176.600 -0.059 0.000 0.994 60 E CA 1.704 58.153 56.400 0.081 0.000 0.800 60 E CB -0.276 29.431 29.700 0.012 0.000 0.752 60 E HN 0.503 nan 8.360 nan 0.000 0.447 61 R N -1.128 119.254 120.500 -0.196 0.000 2.105 61 R HA -0.134 4.196 4.340 -0.016 0.000 0.239 61 R C 1.047 177.164 176.300 -0.305 0.000 1.135 61 R CA 1.473 57.364 56.100 -0.348 0.000 0.967 61 R CB -0.355 29.565 30.300 -0.634 0.000 0.861 61 R HN 0.256 nan 8.270 nan 0.000 0.442 62 Y N 0.533 120.877 120.300 0.073 0.000 2.583 62 Y HA 0.324 4.865 4.550 -0.015 0.000 0.294 62 Y C -0.103 175.876 175.900 0.133 0.000 1.170 62 Y CA -0.563 57.603 58.100 0.110 0.000 1.265 62 Y CB -0.215 38.347 38.460 0.170 0.000 1.119 62 Y HN -0.182 nan 8.280 nan 0.000 0.522 63 R N 0.357 120.983 120.500 0.211 0.000 2.504 63 R HA 0.165 4.495 4.340 -0.016 0.000 0.291 63 R C 1.354 177.753 176.300 0.166 0.000 0.974 63 R CA 1.244 57.458 56.100 0.191 0.000 1.077 63 R CB -0.151 30.197 30.300 0.080 0.000 0.926 63 R HN 0.654 nan 8.270 nan 0.000 0.407 64 G N 2.432 111.337 108.800 0.174 0.000 2.225 64 G HA2 -0.345 3.605 3.960 -0.016 0.000 0.254 64 G HA3 -0.345 3.605 3.960 -0.016 0.000 0.254 64 G C 0.763 175.747 174.900 0.139 0.000 0.988 64 G CA 0.648 45.834 45.100 0.143 0.000 0.625 64 G HN 0.611 nan 8.290 nan 0.000 0.527 65 K N -1.096 119.402 120.400 0.164 0.000 2.344 65 K HA 0.460 4.770 4.320 -0.016 0.000 0.200 65 K C 0.268 176.922 176.600 0.090 0.000 1.132 65 K CA 0.886 57.249 56.287 0.127 0.000 0.935 65 K CB 1.261 33.852 32.500 0.152 0.000 1.089 65 K HN 0.233 nan 8.250 nan 0.000 0.496 66 V N 1.946 121.948 119.914 0.146 0.000 2.443 66 V HA 0.420 4.530 4.120 -0.016 0.000 0.293 66 V C -0.880 175.290 176.094 0.126 0.000 1.021 66 V CA -1.157 61.184 62.300 0.068 0.000 0.848 66 V CB 1.309 33.150 31.823 0.030 0.000 0.998 66 V HN 0.219 nan 8.190 nan 0.000 0.424 67 A N 5.251 128.060 122.820 -0.018 0.000 2.366 67 A HA 0.798 5.109 4.320 -0.016 0.000 0.272 67 A C -0.824 176.570 177.584 -0.317 0.000 1.135 67 A CA -0.027 51.953 52.037 -0.096 0.000 0.804 67 A CB 0.104 19.014 19.000 -0.149 0.000 1.064 67 A HN 0.645 nan 8.150 nan 0.000 0.499 68 F N 1.537 121.170 119.950 -0.528 0.000 2.458 68 F HA 0.590 5.110 4.527 -0.013 0.000 0.330 68 F C 0.002 175.323 175.800 -0.798 0.000 1.082 68 F CA -0.357 57.159 58.000 -0.807 0.000 0.995 68 F CB 2.457 40.576 39.000 -1.469 0.000 1.170 68 F HN 0.294 nan 8.300 nan 0.000 0.478 69 V N 2.084 121.736 119.914 -0.436 0.000 2.655 69 V HA 0.554 4.664 4.120 -0.016 0.000 0.301 69 V C -0.156 175.914 176.094 -0.039 0.000 1.082 69 V CA -0.896 61.285 62.300 -0.198 0.000 0.899 69 V CB 1.638 33.288 31.823 -0.289 0.000 1.014 69 V HN 0.901 nan 8.190 nan 0.000 0.429 70 G N 4.269 113.197 108.800 0.214 0.000 2.367 70 G HA2 0.794 4.744 3.960 -0.016 0.000 0.314 70 G HA3 0.794 4.744 3.960 -0.016 0.000 0.314 70 G C -0.911 174.093 174.900 0.174 0.000 1.130 70 G CA -0.492 44.731 45.100 0.205 0.000 0.864 70 G HN 0.610 nan 8.290 nan 0.000 0.486 71 I N 1.562 122.136 120.570 0.008 0.000 2.478 71 I HA 0.196 4.356 4.170 -0.016 0.000 0.287 71 I C -0.942 175.217 176.117 0.070 0.000 1.042 71 I CA -0.974 60.279 61.300 -0.078 0.000 1.067 71 I CB 2.357 40.077 38.000 -0.466 0.000 1.233 71 I HN 0.388 nan 8.210 nan 0.000 0.431 72 N N 4.987 123.719 118.700 0.054 0.000 2.469 72 N HA 0.511 5.241 4.740 -0.016 0.000 0.253 72 N C 0.045 175.585 175.510 0.051 0.000 0.970 72 N CA -0.317 52.766 53.050 0.056 0.000 0.940 72 N CB 1.868 40.302 38.487 -0.088 0.000 1.128 72 N HN 0.717 nan 8.380 nan 0.000 0.503 73 A N 3.281 126.151 122.820 0.083 0.000 2.390 73 A HA 0.218 4.528 4.320 -0.016 0.000 0.232 73 A C 0.313 177.892 177.584 -0.008 0.000 1.233 73 A CA -0.345 51.731 52.037 0.064 0.000 0.907 73 A CB -0.293 18.755 19.000 0.080 0.000 0.967 73 A HN 0.620 nan 8.150 nan 0.000 0.512 74 N N 1.939 120.625 118.700 -0.024 0.000 2.407 74 N HA 0.040 4.770 4.740 -0.016 0.000 0.250 74 N C -0.424 175.131 175.510 0.075 0.000 1.236 74 N CA 0.206 53.229 53.050 -0.044 0.000 0.879 74 N CB 0.369 38.823 38.487 -0.055 0.000 1.088 74 N HN 0.250 nan 8.380 nan 0.000 0.450 75 D N 1.866 122.297 120.400 0.052 0.000 2.367 75 D HA -0.081 4.549 4.640 -0.016 0.000 0.255 75 D C 0.571 176.952 176.300 0.135 0.000 1.300 75 D CA -0.164 53.868 54.000 0.054 0.000 0.959 75 D CB -0.076 40.783 40.800 0.099 0.000 1.064 75 D HN 0.548 nan 8.370 nan 0.000 0.509 76 Y N 1.873 122.220 120.300 0.078 0.000 2.583 76 Y HA 0.168 4.708 4.550 -0.015 0.000 0.293 76 Y C 1.519 177.443 175.900 0.039 0.000 1.157 76 Y CA -0.002 58.137 58.100 0.065 0.000 1.315 76 Y CB -0.112 38.361 38.460 0.022 0.000 1.021 76 Y HN 0.186 nan 8.280 nan 0.000 0.536 77 E N 1.403 121.502 120.200 -0.169 0.000 2.107 77 E HA -0.106 4.234 4.350 -0.016 0.000 0.191 77 E C 1.944 178.507 176.600 -0.062 0.000 0.982 77 E CA 1.277 57.613 56.400 -0.107 0.000 0.809 77 E CB -0.041 29.558 29.700 -0.168 0.000 0.756 77 E HN 0.527 nan 8.360 nan 0.000 0.459 78 K N -0.720 119.643 120.400 -0.062 0.000 2.262 78 K HA 0.011 4.321 4.320 -0.016 0.000 0.200 78 K C -0.377 175.980 176.600 -0.406 0.000 1.049 78 K CA 0.509 56.681 56.287 -0.192 0.000 0.979 78 K CB 0.350 32.761 32.500 -0.148 0.000 0.773 78 K HN 0.091 nan 8.250 nan 0.000 0.474 79 Y N 0.275 120.551 120.300 -0.040 0.000 2.787 79 Y HA 0.277 4.817 4.550 -0.017 0.000 0.352 79 Y C -2.165 173.700 175.900 -0.058 0.000 1.027 79 Y CA -2.379 55.658 58.100 -0.104 0.000 1.219 79 Y CB 1.733 40.102 38.460 -0.153 0.000 1.110 79 Y HN 0.080 nan 8.280 nan 0.000 0.614 80 P HA -0.194 nan 4.420 nan 0.000 0.217 80 P C 0.973 178.291 177.300 0.030 0.000 1.148 80 P CA 1.587 64.719 63.100 0.054 0.000 0.828 80 P CB 0.403 32.109 31.700 0.012 0.000 0.783 81 E N -0.767 119.420 120.200 -0.021 0.000 2.333 81 E HA -0.150 4.190 4.350 -0.016 0.000 0.198 81 E C 0.589 177.185 176.600 -0.007 0.000 1.007 81 E CA 0.775 57.161 56.400 -0.023 0.000 0.845 81 E CB -0.367 29.294 29.700 -0.065 0.000 0.766 81 E HN 0.347 nan 8.360 nan 0.000 0.507 82 D N 0.029 120.438 120.400 0.015 0.000 2.342 82 D HA 0.131 4.761 4.640 -0.016 0.000 0.221 82 D C 0.059 176.331 176.300 -0.046 0.000 1.101 82 D CA 0.022 54.037 54.000 0.024 0.000 0.837 82 D CB 0.209 41.064 40.800 0.093 0.000 0.938 82 D HN 0.046 nan 8.370 nan 0.000 0.508 83 A N 1.414 124.183 122.820 -0.085 0.000 2.406 83 A HA 0.241 4.551 4.320 -0.016 0.000 0.243 83 A C -1.203 176.148 177.584 -0.387 0.000 1.082 83 A CA -0.748 51.074 52.037 -0.359 0.000 0.786 83 A CB 0.348 19.251 19.000 -0.161 0.000 1.029 83 A HN -0.080 nan 8.150 nan 0.000 0.495 84 P HA -0.186 nan 4.420 nan 0.000 0.216 84 P C 1.089 178.278 177.300 -0.184 0.000 1.153 84 P CA 1.791 64.682 63.100 -0.348 0.000 0.858 84 P CB 0.149 31.647 31.700 -0.336 0.000 0.789 85 E N -0.723 119.393 120.200 -0.140 0.000 2.077 85 E HA -0.114 4.226 4.350 -0.016 0.000 0.193 85 E C 0.783 177.370 176.600 -0.021 0.000 0.989 85 E CA 0.785 57.149 56.400 -0.060 0.000 0.800 85 E CB -0.097 29.579 29.700 -0.040 0.000 0.746 85 E HN 0.216 nan 8.360 nan 0.000 0.452 89 A N -0.687 122.205 122.820 0.119 0.000 1.929 89 A HA 0.205 4.515 4.320 -0.016 0.000 0.216 89 A C 1.833 179.506 177.584 0.149 0.000 1.176 89 A CA 1.744 53.843 52.037 0.104 0.000 0.628 89 A CB -0.671 18.384 19.000 0.092 0.000 0.816 89 A HN 1.007 nan 8.150 nan 0.000 0.444 90 F N 1.006 121.011 119.950 0.092 0.000 2.146 90 F HA -0.024 4.496 4.527 -0.011 0.000 0.298 90 F C 2.507 178.379 175.800 0.120 0.000 1.096 90 F CA 1.112 59.202 58.000 0.149 0.000 1.275 90 F CB -0.367 38.755 39.000 0.202 0.000 1.008 90 F HN 0.239 nan 8.300 nan 0.000 0.480 91 A N -0.241 122.694 122.820 0.192 0.000 1.933 91 A HA -0.225 4.085 4.320 -0.016 0.000 0.218 91 A C 2.044 179.577 177.584 -0.085 0.000 1.175 91 A CA 1.865 53.898 52.037 -0.007 0.000 0.628 91 A CB -0.874 18.172 19.000 0.077 0.000 0.814 91 A HN 0.488 nan 8.150 nan 0.000 0.444 92 E N 0.327 120.503 120.200 -0.040 0.000 2.072 92 E HA -0.198 4.143 4.350 -0.016 0.000 0.191 92 E C 1.942 178.457 176.600 -0.140 0.000 0.985 92 E CA 1.695 58.056 56.400 -0.065 0.000 0.801 92 E CB -0.364 29.319 29.700 -0.029 0.000 0.750 92 E HN 0.679 nan 8.360 nan 0.000 0.452 93 E N -1.031 119.041 120.200 -0.213 0.000 2.150 93 E HA -0.195 4.145 4.350 -0.016 0.000 0.193 93 E C 0.929 177.167 176.600 -0.603 0.000 0.985 93 E CA 0.979 57.143 56.400 -0.393 0.000 0.814 93 E CB -0.035 29.384 29.700 -0.468 0.000 0.752 93 E HN 0.480 nan 8.360 nan 0.000 0.466 94 H N -1.419 117.441 119.070 -0.349 0.000 2.542 94 H HA 0.196 4.745 4.556 -0.011 0.000 0.283 94 H C 0.818 175.998 175.328 -0.246 0.000 1.059 94 H CA 0.567 56.404 56.048 -0.352 0.000 1.162 94 H CB 1.136 30.553 29.762 -0.575 0.000 1.539 94 H HN 0.313 nan 8.280 nan 0.000 0.543 95 G N 2.100 110.828 108.800 -0.121 0.000 2.273 95 G HA2 -0.286 3.665 3.960 -0.016 0.000 0.280 95 G HA3 -0.286 3.665 3.960 -0.016 0.000 0.280 95 G C 0.309 175.158 174.900 -0.085 0.000 1.047 95 G CA 0.023 45.087 45.100 -0.059 0.000 0.869 95 G HN 0.441 nan 8.290 nan 0.000 0.502 96 I N 1.435 121.848 120.570 -0.262 0.000 2.349 96 I HA 0.152 4.312 4.170 -0.016 0.000 0.302 96 I C 1.851 177.647 176.117 -0.536 0.000 1.180 96 I CA -0.367 60.547 61.300 -0.643 0.000 1.405 96 I CB -0.352 37.187 38.000 -0.769 0.000 1.474 96 I HN 0.345 nan 8.210 nan 0.000 0.632 97 F N 5.093 124.838 119.950 -0.342 0.000 2.456 97 F HA 0.082 4.598 4.527 -0.019 0.000 0.298 97 F C 0.825 176.572 175.800 -0.088 0.000 1.104 97 F CA -0.679 57.233 58.000 -0.146 0.000 1.435 97 F CB -0.821 38.159 39.000 -0.034 0.000 1.078 97 F HN 0.156 nan 8.300 nan 0.000 0.546 98 F N 0.488 120.039 119.950 -0.665 0.000 2.378 98 F HA 0.676 5.194 4.527 -0.015 0.000 0.319 98 F C -2.632 173.000 175.800 -0.280 0.000 1.155 98 F CA -3.820 53.911 58.000 -0.449 0.000 1.157 98 F CB -1.191 37.456 39.000 -0.587 0.000 1.252 98 F HN -0.355 nan 8.300 nan 0.000 0.550 99 P HA -0.020 nan 4.420 nan 0.000 0.265 99 P C -1.459 175.852 177.300 0.019 0.000 1.193 99 P CA 0.412 63.361 63.100 -0.251 0.000 0.765 99 P CB 0.070 31.409 31.700 -0.602 0.000 0.823 100 Y N 4.768 124.977 120.300 -0.152 0.000 2.447 100 Y HA 0.422 4.963 4.550 -0.016 0.000 0.325 100 Y C -1.203 174.670 175.900 -0.044 0.000 0.976 100 Y CA -1.366 56.687 58.100 -0.079 0.000 1.280 100 Y CB 0.285 38.687 38.460 -0.097 0.000 1.104 100 Y HN 0.177 nan 8.280 nan 0.000 0.486 101 L N 6.090 127.327 121.223 0.023 0.000 2.334 101 L HA 0.467 4.797 4.340 -0.016 0.000 0.275 101 L C -0.709 176.073 176.870 -0.146 0.000 1.036 101 L CA -1.358 53.447 54.840 -0.058 0.000 0.807 101 L CB 1.629 43.704 42.059 0.027 0.000 1.231 101 L HN 0.485 nan 8.230 nan 0.000 0.438 102 L N 1.885 123.041 121.223 -0.110 0.000 2.264 102 L HA 0.333 4.663 4.340 -0.016 0.000 0.289 102 L C -0.437 176.442 176.870 0.015 0.000 1.044 102 L CA 0.164 54.953 54.840 -0.085 0.000 0.807 102 L CB 0.962 42.965 42.059 -0.093 0.000 1.192 102 L HN 0.484 nan 8.230 nan 0.000 0.425 103 D N 3.387 123.819 120.400 0.053 0.000 2.540 103 D HA 0.087 4.718 4.640 -0.016 0.000 0.251 103 D C 0.897 177.273 176.300 0.128 0.000 1.159 103 D CA -0.028 54.036 54.000 0.106 0.000 0.974 103 D CB 0.510 41.401 40.800 0.153 0.000 0.996 103 D HN 0.622 nan 8.370 nan 0.000 0.512 104 E N 0.692 120.970 120.200 0.130 0.000 2.070 104 E HA -0.186 4.154 4.350 -0.016 0.000 0.197 104 E C 1.487 178.158 176.600 0.118 0.000 1.004 104 E CA 1.650 58.143 56.400 0.155 0.000 0.805 104 E CB 0.105 29.896 29.700 0.153 0.000 0.744 104 E HN 0.596 nan 8.360 nan 0.000 0.451 105 T N -2.310 112.312 114.554 0.113 0.000 3.055 105 T HA -0.061 4.279 4.350 -0.016 0.000 0.265 105 T C 0.942 175.731 174.700 0.149 0.000 1.111 105 T CA 0.942 63.107 62.100 0.109 0.000 1.118 105 T CB -0.032 68.893 68.868 0.096 0.000 0.909 105 T HN 0.270 nan 8.240 nan 0.000 0.501 106 Q N -0.668 119.238 119.800 0.177 0.000 2.374 106 Q HA -0.195 4.136 4.340 -0.016 0.000 0.218 106 Q C 0.750 176.922 176.000 0.287 0.000 0.691 106 Q CA 1.107 57.060 55.803 0.250 0.000 1.340 106 Q CB -1.363 27.573 28.738 0.331 0.000 1.498 106 Q HN 0.512 nan 8.270 nan 0.000 0.739 107 E N 0.117 120.443 120.200 0.209 0.000 2.208 107 E HA -0.046 4.295 4.350 -0.016 0.000 0.193 107 E C 1.885 178.613 176.600 0.214 0.000 0.988 107 E CA 1.149 57.661 56.400 0.186 0.000 0.828 107 E CB 0.159 29.936 29.700 0.129 0.000 0.763 107 E HN 0.360 nan 8.360 nan 0.000 0.478 108 V N 1.442 121.503 119.914 0.246 0.000 2.379 108 V HA -0.181 3.929 4.120 -0.016 0.000 0.245 108 V C 2.440 178.773 176.094 0.398 0.000 1.044 108 V CA 1.641 64.133 62.300 0.320 0.000 1.036 108 V CB -0.834 31.159 31.823 0.284 0.000 0.664 108 V HN 0.218 nan 8.190 nan 0.000 0.453 109 A N -0.243 122.783 122.820 0.343 0.000 1.902 109 A HA -0.249 4.062 4.320 -0.016 0.000 0.217 109 A C 2.321 180.041 177.584 0.228 0.000 1.181 109 A CA 2.054 54.136 52.037 0.075 0.000 0.623 109 A CB -0.450 18.614 19.000 0.106 0.000 0.818 109 A HN 0.512 nan 8.150 nan 0.000 0.443 110 K N -0.535 120.079 120.400 0.357 0.000 2.057 110 K HA -0.070 4.240 4.320 -0.016 0.000 0.207 110 K C 2.325 179.007 176.600 0.136 0.000 1.049 110 K CA 1.097 57.571 56.287 0.313 0.000 0.931 110 K CB -0.319 32.316 32.500 0.225 0.000 0.714 110 K HN 0.444 nan 8.250 nan 0.000 0.440 111 A N 0.301 123.195 122.820 0.124 0.000 1.940 111 A HA -0.173 4.137 4.320 -0.016 0.000 0.219 111 A C 1.706 179.216 177.584 -0.124 0.000 1.176 111 A CA 1.297 53.340 52.037 0.010 0.000 0.631 111 A CB -0.702 18.329 19.000 0.051 0.000 0.814 111 A HN 0.352 nan 8.150 nan 0.000 0.446 112 Y N -1.543 118.657 120.300 -0.165 0.000 2.529 112 Y HA 0.119 4.660 4.550 -0.015 0.000 0.290 112 Y C 0.781 176.504 175.900 -0.294 0.000 1.177 112 Y CA 0.658 58.557 58.100 -0.336 0.000 1.305 112 Y CB 0.090 38.210 38.460 -0.565 0.000 1.047 112 Y HN 0.330 nan 8.280 nan 0.000 0.522 113 R N -0.782 119.583 120.500 -0.224 0.000 3.516 113 R HA -0.212 4.118 4.340 -0.016 0.000 0.271 113 R C 0.034 176.296 176.300 -0.064 0.000 1.098 113 R CA 0.440 56.165 56.100 -0.625 0.000 0.732 113 R CB -2.076 27.756 30.300 -0.779 0.000 1.152 113 R HN 0.258 nan 8.270 nan 0.000 0.455 114 A N -0.137 122.764 122.820 0.135 0.000 2.386 114 A HA 0.532 4.842 4.320 -0.016 0.000 0.248 114 A C 1.102 178.929 177.584 0.406 0.000 1.082 114 A CA -0.086 52.059 52.037 0.181 0.000 0.789 114 A CB 0.369 19.113 19.000 -0.426 0.000 1.025 114 A HN 0.311 nan 8.150 nan 0.000 0.490 115 L N -0.261 121.139 121.223 0.295 0.000 2.953 115 L HA 0.259 4.589 4.340 -0.016 0.000 0.258 115 L C 0.957 177.903 176.870 0.125 0.000 1.100 115 L CA 0.216 55.245 54.840 0.315 0.000 0.971 115 L CB 0.158 42.376 42.059 0.265 0.000 1.474 115 L HN 0.728 nan 8.230 nan 0.000 0.540 116 R N -0.399 120.131 120.500 0.050 0.000 2.905 116 R HA 0.638 4.969 4.340 -0.016 0.000 0.260 116 R C -0.837 175.455 176.300 -0.014 0.000 1.086 116 R CA -0.523 55.557 56.100 -0.034 0.000 0.978 116 R CB 1.858 32.111 30.300 -0.078 0.000 1.215 116 R HN -0.114 nan 8.270 nan 0.000 0.480 117 T N -0.549 113.970 114.554 -0.059 0.000 2.881 117 T HA 0.476 4.816 4.350 -0.016 0.000 0.291 117 T C -2.780 171.908 174.700 -0.019 0.000 0.990 117 T CA -2.035 60.061 62.100 -0.007 0.000 0.976 117 T CB 2.106 70.953 68.868 -0.035 0.000 0.970 117 T HN 0.294 nan 8.240 nan 0.000 0.438 118 P HA 0.448 nan 4.420 nan 0.000 0.288 118 P C -0.912 176.437 177.300 0.081 0.000 1.267 118 P CA -0.322 62.828 63.100 0.083 0.000 0.815 118 P CB 1.405 33.161 31.700 0.094 0.000 0.989 119 E N 2.027 122.324 120.200 0.162 0.000 2.241 119 E HA 0.402 4.742 4.350 -0.016 0.000 0.263 119 E C -1.415 175.323 176.600 0.230 0.000 0.882 119 E CA -0.838 55.644 56.400 0.138 0.000 0.769 119 E CB 1.612 31.429 29.700 0.195 0.000 1.185 119 E HN 0.112 nan 8.360 nan 0.000 0.415 120 V N 4.591 124.543 119.914 0.063 0.000 2.547 120 V HA 0.511 4.621 4.120 -0.016 0.000 0.299 120 V C -0.676 175.388 176.094 -0.051 0.000 1.040 120 V CA -0.577 61.792 62.300 0.116 0.000 0.913 120 V CB 1.155 33.057 31.823 0.132 0.000 0.992 120 V HN 0.574 nan 8.190 nan 0.000 0.449 121 F N 4.234 124.260 119.950 0.127 0.000 2.496 121 F HA 0.589 5.106 4.527 -0.017 0.000 0.341 121 F C -0.427 175.292 175.800 -0.134 0.000 1.134 121 F CA -0.509 57.490 58.000 -0.002 0.000 0.968 121 F CB 1.773 40.868 39.000 0.159 0.000 1.205 121 F HN 0.298 nan 8.300 nan 0.000 0.436 122 L N 5.100 126.261 121.223 -0.104 0.000 2.287 122 L HA 0.645 4.975 4.340 -0.016 0.000 0.287 122 L C -1.498 175.215 176.870 -0.261 0.000 1.022 122 L CA -0.332 54.449 54.840 -0.097 0.000 0.814 122 L CB 0.292 42.355 42.059 0.006 0.000 1.217 122 L HN 0.342 nan 8.230 nan 0.000 0.420 123 F N 2.762 122.742 119.950 0.050 0.000 2.458 123 F HA 0.464 4.981 4.527 -0.017 0.000 0.330 123 F C 0.427 176.238 175.800 0.018 0.000 1.082 123 F CA -0.695 57.337 58.000 0.052 0.000 0.995 123 F CB 1.251 40.291 39.000 0.065 0.000 1.170 123 F HN 0.625 nan 8.300 nan 0.000 0.478 124 D N 0.455 120.974 120.400 0.199 0.000 2.469 124 D HA 0.056 4.686 4.640 -0.016 0.000 0.278 124 D C 1.111 177.480 176.300 0.115 0.000 1.231 124 D CA -0.352 53.715 54.000 0.112 0.000 1.075 124 D CB 0.081 40.924 40.800 0.072 0.000 1.121 124 D HN 0.545 nan 8.370 nan 0.000 0.571 125 E N 0.078 120.325 120.200 0.078 0.000 2.265 125 E HA -0.231 4.109 4.350 -0.016 0.000 0.196 125 E C 1.248 177.893 176.600 0.074 0.000 0.996 125 E CA 0.959 57.403 56.400 0.073 0.000 0.832 125 E CB -0.366 29.366 29.700 0.054 0.000 0.756 125 E HN 0.487 nan 8.360 nan 0.000 0.491 126 R N 0.409 120.955 120.500 0.076 0.000 2.388 126 R HA 0.193 4.523 4.340 -0.016 0.000 0.247 126 R C -0.073 176.279 176.300 0.086 0.000 0.931 126 R CA -0.352 55.789 56.100 0.068 0.000 1.082 126 R CB 0.177 30.511 30.300 0.057 0.000 1.135 126 R HN -0.077 nan 8.270 nan 0.000 0.525 127 R N 0.705 121.276 120.500 0.118 0.000 3.333 127 R HA -0.167 4.163 4.340 -0.016 0.000 0.256 127 R C -0.884 175.566 176.300 0.249 0.000 1.010 127 R CA 0.739 56.924 56.100 0.142 0.000 0.680 127 R CB -2.342 27.963 30.300 0.009 0.000 1.102 127 R HN 0.274 nan 8.270 nan 0.000 0.440 128 L N 0.238 121.639 121.223 0.297 0.000 2.334 128 L HA 0.427 4.758 4.340 -0.016 0.000 0.276 128 L C 0.604 177.641 176.870 0.278 0.000 1.014 128 L CA -1.393 53.615 54.840 0.281 0.000 0.815 128 L CB 1.363 43.503 42.059 0.135 0.000 1.268 128 L HN -0.062 nan 8.230 nan 0.000 0.428 129 L N 3.270 124.582 121.223 0.147 0.000 2.477 129 L HA 0.120 4.451 4.340 -0.016 0.000 0.272 129 L C 0.968 177.775 176.870 -0.106 0.000 1.157 129 L CA 0.728 55.429 54.840 -0.231 0.000 0.889 129 L CB 0.002 41.922 42.059 -0.232 0.000 1.158 129 L HN 0.533 nan 8.230 nan 0.000 0.473 130 R N 4.182 124.614 120.500 -0.112 0.000 2.250 130 R HA 0.182 4.512 4.340 -0.016 0.000 0.194 130 R C -0.817 175.510 176.300 0.045 0.000 0.927 130 R CA 0.292 56.383 56.100 -0.015 0.000 1.052 130 R CB 0.132 30.439 30.300 0.011 0.000 1.055 130 R HN 0.655 nan 8.270 nan 0.000 0.537 131 Y N 0.528 120.749 120.300 -0.130 0.000 2.479 131 Y HA 0.409 4.949 4.550 -0.017 0.000 0.338 131 Y C -1.471 174.365 175.900 -0.107 0.000 1.055 131 Y CA -1.087 56.951 58.100 -0.103 0.000 1.023 131 Y CB 1.379 39.780 38.460 -0.098 0.000 1.287 131 Y HN 0.029 nan 8.280 nan 0.000 0.447 132 H N 4.866 123.314 119.070 -1.037 0.000 2.877 132 H HA 0.659 5.205 4.556 -0.016 0.000 0.347 132 H C -0.537 174.167 175.328 -1.040 0.000 1.042 132 H CA -0.037 55.444 56.048 -0.946 0.000 1.276 132 H CB 1.599 30.963 29.762 -0.664 0.000 1.681 132 H HN 1.095 nan 8.280 nan 0.000 0.521 133 G N 4.441 112.593 108.800 -1.081 0.000 2.470 133 G HA2 -0.030 3.920 3.960 -0.016 0.000 0.145 133 G HA3 -0.030 3.920 3.960 -0.016 0.000 0.145 133 G C -1.051 173.664 174.900 -0.308 0.000 1.223 133 G CA -0.548 44.081 45.100 -0.786 0.000 1.058 133 G HN 0.793 nan 8.290 nan 0.000 0.469 134 R N -0.042 120.387 120.500 -0.117 0.000 2.615 134 R HA 0.622 4.952 4.340 -0.016 0.000 0.270 134 R C 0.853 177.232 176.300 0.131 0.000 1.081 134 R CA -0.039 56.068 56.100 0.012 0.000 1.154 134 R CB 1.307 31.610 30.300 0.004 0.000 1.063 134 R HN 0.294 nan 8.270 nan 0.000 0.519 135 V N 0.677 120.649 119.914 0.097 0.000 2.407 135 V HA -0.134 3.976 4.120 -0.016 0.000 0.245 135 V C 0.310 176.448 176.094 0.073 0.000 1.041 135 V CA 1.930 64.297 62.300 0.111 0.000 1.040 135 V CB -1.271 30.615 31.823 0.105 0.000 0.671 135 V HN 1.036 nan 8.190 nan 0.000 0.455 136 N N -1.256 117.464 118.700 0.033 0.000 3.106 136 N HA 0.148 4.878 4.740 -0.016 0.000 0.253 136 N C -0.475 175.015 175.510 -0.034 0.000 1.506 136 N CA -0.086 52.938 53.050 -0.043 0.000 0.876 136 N CB 0.313 38.715 38.487 -0.143 0.000 1.452 136 N HN -0.017 nan 8.380 nan 0.000 0.542 137 D N -1.677 118.680 120.400 -0.072 0.000 2.336 137 D HA 0.074 4.704 4.640 -0.016 0.000 0.229 137 D C -0.497 175.793 176.300 -0.016 0.000 1.061 137 D CA 0.373 54.352 54.000 -0.035 0.000 0.875 137 D CB -0.494 40.283 40.800 -0.039 0.000 0.904 137 D HN 0.501 nan 8.370 nan 0.000 0.525 138 N N 0.057 118.745 118.700 -0.020 0.000 2.732 138 N HA 0.114 4.844 4.740 -0.016 0.000 0.230 138 N C -2.381 173.134 175.510 0.008 0.000 1.487 138 N CA -0.852 52.200 53.050 0.004 0.000 0.765 138 N CB 1.460 39.932 38.487 -0.025 0.000 1.384 138 N HN -0.197 nan 8.380 nan 0.000 0.530 139 P HA -0.113 nan 4.420 nan 0.000 0.216 139 P C 1.131 178.425 177.300 -0.010 0.000 1.150 139 P CA 1.301 64.449 63.100 0.080 0.000 0.843 139 P CB 0.522 32.353 31.700 0.218 0.000 0.787 140 K N -1.473 118.849 120.400 -0.129 0.000 2.103 140 K HA -0.065 4.245 4.320 -0.016 0.000 0.204 140 K C 0.492 177.014 176.600 -0.129 0.000 1.052 140 K CA 0.890 57.026 56.287 -0.251 0.000 0.945 140 K CB -0.168 32.052 32.500 -0.466 0.000 0.722 140 K HN 0.107 nan 8.250 nan 0.000 0.443 141 D N -0.722 119.627 120.400 -0.085 0.000 2.473 141 D HA 0.168 4.799 4.640 -0.016 0.000 0.253 141 D C -2.312 173.971 176.300 -0.029 0.000 1.233 141 D CA -2.412 51.557 54.000 -0.052 0.000 0.908 141 D CB 1.835 42.604 40.800 -0.051 0.000 1.170 141 D HN -0.251 nan 8.370 nan 0.000 0.558 142 P HA -0.132 nan 4.420 nan 0.000 0.218 142 P C 1.327 178.636 177.300 0.015 0.000 1.148 142 P CA 1.050 64.157 63.100 0.012 0.000 0.822 142 P CB 0.245 31.961 31.700 0.027 0.000 0.784 143 S N -0.935 114.768 115.700 0.005 0.000 2.507 143 S HA -0.069 4.391 4.470 -0.016 0.000 0.235 143 S C 1.476 176.077 174.600 0.001 0.000 0.988 143 S CA 0.923 59.128 58.200 0.007 0.000 0.944 143 S CB -0.761 62.440 63.200 0.002 0.000 0.762 143 S HN 0.204 nan 8.310 nan 0.000 0.526 144 K N 0.678 121.072 120.400 -0.010 0.000 2.358 144 K HA 0.316 4.626 4.320 -0.016 0.000 0.200 144 K C -0.492 176.089 176.600 -0.030 0.000 1.030 144 K CA -0.153 56.124 56.287 -0.016 0.000 1.097 144 K CB 0.895 33.384 32.500 -0.019 0.000 0.862 144 K HN 0.193 nan 8.250 nan 0.000 0.534 145 V N 2.459 122.344 119.914 -0.048 0.000 2.585 145 V HA -0.042 4.068 4.120 -0.016 0.000 0.296 145 V C 0.998 177.033 176.094 -0.099 0.000 1.035 145 V CA 0.664 62.893 62.300 -0.118 0.000 1.084 145 V CB 1.118 32.795 31.823 -0.243 0.000 0.953 145 V HN 0.319 nan 8.190 nan 0.000 0.483 146 Q N 2.195 121.934 119.800 -0.102 0.000 2.246 146 Q HA 0.206 4.537 4.340 -0.016 0.000 0.222 146 Q C 0.204 176.173 176.000 -0.052 0.000 0.851 146 Q CA 0.180 55.954 55.803 -0.049 0.000 0.945 146 Q CB 1.217 29.940 28.738 -0.024 0.000 1.122 146 Q HN 0.868 nan 8.270 nan 0.000 0.508 147 S N -0.403 115.214 115.700 -0.140 0.000 2.566 147 S HA 0.325 4.785 4.470 -0.016 0.000 0.273 147 S C -1.056 173.408 174.600 -0.226 0.000 1.157 147 S CA -0.901 57.243 58.200 -0.092 0.000 0.938 147 S CB 0.901 64.078 63.200 -0.038 0.000 1.087 147 S HN 0.152 nan 8.310 nan 0.000 0.474 148 H N 2.808 121.876 119.070 -0.004 0.000 2.556 148 H HA 0.234 4.779 4.556 -0.018 0.000 0.240 148 H C -0.233 175.071 175.328 -0.040 0.000 1.543 148 H CA -0.283 55.761 56.048 -0.006 0.000 1.287 148 H CB 0.441 30.204 29.762 0.002 0.000 1.529 148 H HN 0.718 nan 8.280 nan 0.000 0.553 149 D N 1.111 121.510 120.400 -0.001 0.000 2.116 149 D HA -0.190 4.440 4.640 -0.016 0.000 0.193 149 D C 2.152 178.260 176.300 -0.321 0.000 0.998 149 D CA 0.791 54.736 54.000 -0.093 0.000 0.836 149 D CB 0.336 41.153 40.800 0.028 0.000 0.951 149 D HN 0.295 nan 8.370 nan 0.000 0.449 150 L N 0.855 121.956 121.223 -0.204 0.000 2.027 150 L HA -0.120 4.210 4.340 -0.016 0.000 0.206 150 L C 1.984 178.760 176.870 -0.157 0.000 1.074 150 L CA 1.795 56.477 54.840 -0.263 0.000 0.745 150 L CB -0.583 41.484 42.059 0.013 0.000 0.898 150 L HN 0.036 nan 8.230 nan 0.000 0.433 151 E N -0.598 119.605 120.200 0.005 0.000 2.077 151 E HA -0.247 4.093 4.350 -0.016 0.000 0.193 151 E C 2.068 178.661 176.600 -0.011 0.000 0.989 151 E CA 1.176 57.620 56.400 0.074 0.000 0.800 151 E CB -0.143 29.625 29.700 0.113 0.000 0.746 151 E HN 0.620 nan 8.360 nan 0.000 0.452 152 A N 1.191 123.977 122.820 -0.057 0.000 1.902 152 A HA -0.133 4.177 4.320 -0.016 0.000 0.217 152 A C 2.375 179.873 177.584 -0.143 0.000 1.181 152 A CA 1.911 53.902 52.037 -0.077 0.000 0.623 152 A CB -0.721 18.237 19.000 -0.069 0.000 0.818 152 A HN 0.412 nan 8.150 nan 0.000 0.443 153 A N -0.166 122.484 122.820 -0.283 0.000 1.898 153 A HA -0.043 4.268 4.320 -0.016 0.000 0.216 153 A C 2.127 179.589 177.584 -0.203 0.000 1.181 153 A CA 1.451 53.306 52.037 -0.303 0.000 0.620 153 A CB -0.572 18.046 19.000 -0.636 0.000 0.819 153 A HN 0.494 nan 8.150 nan 0.000 0.442 154 I N -0.396 120.043 120.570 -0.219 0.000 2.179 154 I HA -0.215 3.945 4.170 -0.016 0.000 0.242 154 I C 2.460 178.453 176.117 -0.207 0.000 1.088 154 I CA 1.288 62.435 61.300 -0.256 0.000 1.357 154 I CB -0.357 37.402 38.000 -0.401 0.000 1.051 154 I HN 0.286 nan 8.210 nan 0.000 0.409 155 E N 0.933 121.060 120.200 -0.121 0.000 2.110 155 E HA -0.196 4.144 4.350 -0.016 0.000 0.193 155 E C 2.304 178.876 176.600 -0.047 0.000 0.988 155 E CA 1.409 57.780 56.400 -0.048 0.000 0.804 155 E CB -0.264 29.443 29.700 0.013 0.000 0.745 155 E HN 0.509 nan 8.360 nan 0.000 0.458 156 A N 1.249 124.034 122.820 -0.058 0.000 1.877 156 A HA -0.132 4.178 4.320 -0.016 0.000 0.216 156 A C 2.384 179.944 177.584 -0.040 0.000 1.186 156 A CA 1.058 53.070 52.037 -0.042 0.000 0.620 156 A CB -0.713 18.261 19.000 -0.044 0.000 0.822 156 A HN 0.181 nan 8.150 nan 0.000 0.443 157 L N -0.557 120.630 121.223 -0.059 0.000 2.083 157 L HA -0.153 4.177 4.340 -0.016 0.000 0.209 157 L C 2.425 179.270 176.870 -0.043 0.000 1.083 157 L CA 0.872 55.683 54.840 -0.048 0.000 0.752 157 L CB -0.522 41.499 42.059 -0.063 0.000 0.899 157 L HN 0.375 nan 8.230 nan 0.000 0.433 158 L N -0.582 120.606 121.223 -0.058 0.000 2.201 158 L HA -0.143 4.187 4.340 -0.016 0.000 0.212 158 L C 2.270 179.133 176.870 -0.011 0.000 1.105 158 L CA 1.007 55.825 54.840 -0.036 0.000 0.775 158 L CB -0.365 41.670 42.059 -0.040 0.000 0.913 158 L HN 0.241 nan 8.230 nan 0.000 0.440 159 R N -0.146 120.348 120.500 -0.011 0.000 2.317 159 R HA 0.148 4.479 4.340 -0.016 0.000 0.208 159 R C 1.198 177.497 176.300 -0.001 0.000 0.914 159 R CA 0.555 56.654 56.100 -0.002 0.000 1.060 159 R CB 0.340 30.639 30.300 -0.001 0.000 1.015 159 R HN 0.389 nan 8.270 nan 0.000 0.498 160 G N 1.633 110.430 108.800 -0.004 0.000 2.143 160 G HA2 -0.296 3.654 3.960 -0.016 0.000 0.248 160 G HA3 -0.296 3.654 3.960 -0.016 0.000 0.248 160 G C -0.160 174.740 174.900 -0.001 0.000 0.991 160 G CA 0.208 45.308 45.100 -0.000 0.000 0.689 160 G HN 0.403 nan 8.290 nan 0.000 0.522 161 E N -0.419 119.778 120.200 -0.005 0.000 2.254 161 E HA 0.559 4.899 4.350 -0.016 0.000 0.258 161 E C -0.076 176.521 176.600 -0.004 0.000 1.033 161 E CA -0.862 55.536 56.400 -0.003 0.000 0.893 161 E CB 0.912 30.609 29.700 -0.005 0.000 1.204 161 E HN 0.189 nan 8.360 nan 0.000 0.425 162 E N 1.460 121.660 120.200 0.000 0.000 2.249 162 E HA 0.229 4.569 4.350 -0.016 0.000 0.280 162 E C -2.466 174.136 176.600 0.003 0.000 1.016 162 E CA -2.023 54.380 56.400 0.005 0.000 0.830 162 E CB 0.754 30.460 29.700 0.009 0.000 1.081 162 E HN 0.052 nan 8.360 nan 0.000 0.395 163 P HA 0.151 nan 4.420 nan 0.000 0.271 163 P C -2.498 174.817 177.300 0.026 0.000 1.233 163 P CA -0.906 62.197 63.100 0.006 0.000 0.789 163 P CB -0.129 31.593 31.700 0.037 0.000 0.951 164 P HA -0.029 nan 4.420 nan 0.000 0.261 164 P C 0.705 178.030 177.300 0.043 0.000 1.173 164 P CA 0.636 63.754 63.100 0.030 0.000 0.760 164 P CB 0.141 31.860 31.700 0.031 0.000 0.783 165 L N 1.989 123.228 121.223 0.026 0.000 2.131 165 L HA -0.107 4.224 4.340 -0.016 0.000 0.210 165 L C 1.447 178.327 176.870 0.016 0.000 1.092 165 L CA 1.110 55.961 54.840 0.020 0.000 0.759 165 L CB -0.519 41.546 42.059 0.011 0.000 0.903 165 L HN 0.384 nan 8.230 nan 0.000 0.435 166 K N 2.023 122.433 120.400 0.016 0.000 2.383 166 K HA 0.005 4.315 4.320 -0.016 0.000 0.286 166 K C 0.154 176.759 176.600 0.009 0.000 1.051 166 K CA -0.106 56.186 56.287 0.008 0.000 0.974 166 K CB 0.504 33.008 32.500 0.007 0.000 0.968 166 K HN 0.018 nan 8.250 nan 0.000 0.475 167 E N 2.916 123.106 120.200 -0.018 0.000 2.384 167 E HA 0.059 4.399 4.350 -0.016 0.000 0.266 167 E C -1.175 175.390 176.600 -0.058 0.000 1.012 167 E CA -0.191 56.176 56.400 -0.055 0.000 0.901 167 E CB 0.697 30.347 29.700 -0.083 0.000 0.967 167 E HN 0.614 nan 8.360 nan 0.000 0.435 168 A N 6.236 129.008 122.820 -0.080 0.000 2.802 168 A HA 0.390 4.700 4.320 -0.016 0.000 0.344 168 A C -2.502 174.980 177.584 -0.170 0.000 1.215 168 A CA -1.606 50.395 52.037 -0.061 0.000 0.821 168 A CB 0.635 19.665 19.000 0.051 0.000 1.099 168 A HN 0.477 nan 8.150 nan 0.000 0.479 169 P HA 0.189 nan 4.420 nan 0.000 0.269 169 P C 0.478 177.643 177.300 -0.225 0.000 1.217 169 P CA 0.206 63.143 63.100 -0.271 0.000 0.783 169 P CB 0.621 32.212 31.700 -0.181 0.000 0.898 170 A N 2.817 125.473 122.820 -0.274 0.000 2.531 170 A HA 0.179 4.489 4.320 -0.016 0.000 0.236 170 A C 0.113 177.614 177.584 -0.137 0.000 1.062 170 A CA 0.420 52.348 52.037 -0.182 0.000 0.760 170 A CB -0.719 18.183 19.000 -0.163 0.000 0.995 170 A HN 0.460 nan 8.150 nan 0.000 0.501 171 I N 1.908 122.409 120.570 -0.115 0.000 2.410 171 I HA 0.638 4.798 4.170 -0.016 0.000 0.286 171 I C 0.626 176.564 176.117 -0.298 0.000 1.009 171 I CA 0.171 61.380 61.300 -0.151 0.000 1.111 171 I CB 1.743 39.722 38.000 -0.036 0.000 1.262 171 I HN 0.940 nan 8.210 nan 0.000 0.443 172 G N 4.296 112.728 108.800 -0.613 0.000 2.315 172 G HA2 0.212 4.163 3.960 -0.016 0.000 0.294 172 G HA3 0.212 4.163 3.960 -0.016 0.000 0.294 172 G C -1.418 173.026 174.900 -0.759 0.000 1.300 172 G CA -0.676 43.812 45.100 -1.021 0.000 0.843 172 G HN 0.534 nan 8.290 nan 0.000 0.527 173 C N 0.905 119.887 119.300 -0.531 0.000 2.656 173 C HA 0.633 5.083 4.460 -0.016 0.000 0.391 173 C C 1.654 176.533 174.990 -0.185 0.000 1.300 173 C CA 0.386 59.255 59.018 -0.248 0.000 2.302 173 C CB 0.252 27.921 27.740 -0.119 0.000 2.655 173 C HN 1.006 nan 8.230 nan 0.000 0.656 174 T N 0.577 115.057 114.554 -0.123 0.000 2.918 174 T HA 0.397 4.738 4.350 -0.016 0.000 0.302 174 T C -0.096 174.492 174.700 -0.188 0.000 1.045 174 T CA -0.451 61.597 62.100 -0.087 0.000 1.114 174 T CB 0.222 69.093 68.868 0.005 0.000 0.965 174 T HN 0.453 nan 8.240 nan 0.000 0.540 175 I N 2.101 122.501 120.570 -0.283 0.000 2.752 175 I HA 0.061 4.221 4.170 -0.016 0.000 0.287 175 I C 0.845 176.536 176.117 -0.711 0.000 1.188 175 I CA -0.253 60.701 61.300 -0.576 0.000 1.427 175 I CB 0.475 37.904 38.000 -0.951 0.000 1.365 175 I HN 0.448 nan 8.210 nan 0.000 0.585 176 K N 6.644 126.711 120.400 -0.555 0.000 2.183 176 K HA 0.145 4.455 4.320 -0.016 0.000 0.272 176 K C -1.063 175.386 176.600 -0.251 0.000 1.113 176 K CA -0.093 55.987 56.287 -0.346 0.000 0.949 176 K CB -0.258 32.001 32.500 -0.402 0.000 1.365 176 K HN 0.348 nan 8.250 nan 0.000 0.420 177 W N 2.241 123.553 121.300 0.019 0.000 2.190 177 W HA 0.153 4.804 4.660 -0.014 0.000 0.330 177 W C 1.142 177.680 176.519 0.030 0.000 1.299 177 W CA -0.556 56.799 57.345 0.016 0.000 1.215 177 W CB 0.412 29.863 29.460 -0.015 0.000 1.147 177 W HN 0.214 nan 8.180 nan 0.000 0.563 178 R N 2.554 123.218 120.500 0.274 0.000 2.679 178 R HA 0.150 4.480 4.340 -0.016 0.000 0.269 178 R C -2.112 174.266 176.300 0.131 0.000 1.076 178 R CA -1.590 54.599 56.100 0.147 0.000 1.160 178 R CB -0.533 29.826 30.300 0.098 0.000 1.054 178 R HN 0.059 nan 8.270 nan 0.000 0.507 179 P HA -0.065 nan 4.420 nan 0.000 0.261 179 P C 0.376 177.697 177.300 0.035 0.000 1.183 179 P CA 1.241 64.372 63.100 0.051 0.000 0.761 179 P CB 0.467 32.183 31.700 0.027 0.000 0.785 180 G N 3.407 112.218 108.800 0.018 0.000 2.179 180 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.260 180 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.260 180 G C 1.076 175.955 174.900 -0.036 0.000 0.977 180 G CA -0.022 45.070 45.100 -0.013 0.000 0.641 180 G HN 0.496 nan 8.290 nan 0.000 0.533 181 N N 0.635 119.330 118.700 -0.008 0.000 2.280 181 N HA 0.130 4.861 4.740 -0.016 0.000 0.192 181 N C 0.679 175.999 175.510 -0.318 0.000 1.109 181 N CA 0.487 53.504 53.050 -0.055 0.000 0.855 181 N CB 0.234 38.803 38.487 0.137 0.000 0.974 181 N HN 0.772 nan 8.380 nan 0.000 0.482 182 E N 1.955 121.984 120.200 -0.285 0.000 2.415 182 E HA 0.054 4.394 4.350 -0.016 0.000 0.260 182 E C -2.284 173.908 176.600 -0.680 0.000 1.016 182 E CA -1.380 54.688 56.400 -0.554 0.000 0.924 182 E CB 0.572 30.144 29.700 -0.214 0.000 0.961 182 E HN 0.029 nan 8.360 nan 0.000 0.459 183 P HA 0.005 nan 4.420 nan 0.000 0.271 183 P C -1.166 175.769 177.300 -0.608 0.000 1.216 183 P CA 0.103 62.594 63.100 -1.014 0.000 0.771 183 P CB 0.608 31.194 31.700 -1.856 0.000 0.864 184 E N 2.930 122.890 120.200 -0.400 0.000 2.001 184 E HA 0.225 4.565 4.350 -0.016 0.000 0.279 184 E C -0.966 175.543 176.600 -0.151 0.000 1.045 184 E CA -0.539 55.730 56.400 -0.218 0.000 0.833 184 E CB 0.357 29.974 29.700 -0.138 0.000 1.077 184 E HN 0.131 nan 8.360 nan 0.000 0.397 185 V N 5.842 125.682 119.914 -0.123 0.000 2.432 185 V HA 0.390 4.500 4.120 -0.016 0.000 0.275 185 V C 0.216 176.310 176.094 -0.000 0.000 1.043 185 V CA -0.479 61.815 62.300 -0.011 0.000 0.925 185 V CB 1.084 32.918 31.823 0.019 0.000 0.985 185 V HN 0.566 nan 8.190 nan 0.000 0.466 186 R N 4.336 124.849 120.500 0.022 0.000 2.532 186 R HA 0.418 4.748 4.340 -0.016 0.000 0.297 186 R C 0.558 176.869 176.300 0.018 0.000 0.984 186 R CA -0.614 55.492 56.100 0.011 0.000 0.884 186 R CB 1.978 32.279 30.300 0.002 0.000 1.182 186 R HN 0.849 nan 8.270 nan 0.000 0.442 187 I N -1.650 118.927 120.570 0.012 0.000 3.291 187 I HA 0.282 4.442 4.170 -0.016 0.000 0.279 187 I C 0.559 176.680 176.117 0.007 0.000 1.294 187 I CA 0.419 61.725 61.300 0.011 0.000 1.428 187 I CB 0.272 38.277 38.000 0.008 0.000 1.070 187 I HN 0.563 nan 8.210 nan 0.000 0.478 188 G N 0.000 108.803 108.800 0.004 0.000 5.446 188 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 188 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 188 G CA 0.000 45.101 45.100 0.002 0.000 0.502 188 G HN 0.000 nan 8.290 nan 0.000 0.925