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 2cvb_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 0.015 0.000 1.165 2 L CA 0.000 54.845 54.840 0.008 0.000 0.813 2 L CB 0.000 42.062 42.059 0.004 0.000 0.961 3 Q N 4.164 123.982 119.800 0.030 0.000 2.331 3 Q HA 0.449 4.778 4.340 -0.018 0.000 0.272 3 Q C -1.298 174.781 176.000 0.131 0.000 1.062 3 Q CA -0.870 54.966 55.803 0.054 0.000 0.806 3 Q CB 2.613 31.369 28.738 0.030 0.000 1.312 3 Q HN 0.629 nan 8.270 nan 0.000 0.431 4 Y N 0.921 121.193 120.300 -0.046 0.000 3.234 4 Y HA -0.202 4.337 4.550 -0.019 0.000 0.207 4 Y C -2.119 173.772 175.900 -0.016 0.000 1.316 4 Y CA -0.147 57.927 58.100 -0.044 0.000 1.309 4 Y CB -0.613 37.804 38.460 -0.072 0.000 1.408 4 Y HN 0.407 nan 8.280 nan 0.000 0.544 5 P HA 0.079 nan 4.420 nan 0.000 0.274 5 P C -0.309 176.936 177.300 -0.092 0.000 1.231 5 P CA -0.179 62.904 63.100 -0.027 0.000 0.790 5 P CB 0.860 32.546 31.700 -0.023 0.000 0.951 6 E N 1.692 121.878 120.200 -0.022 0.000 2.422 6 E HA 0.095 4.434 4.350 -0.018 0.000 0.260 6 E C -0.468 176.111 176.600 -0.034 0.000 1.108 6 E CA -0.773 55.629 56.400 0.003 0.000 0.943 6 E CB 0.182 29.961 29.700 0.131 0.000 0.961 6 E HN 0.185 nan 8.360 nan 0.000 0.443 7 L N 3.945 125.139 121.223 -0.048 0.000 2.477 7 L HA 0.156 4.485 4.340 -0.018 0.000 0.272 7 L C -2.008 174.843 176.870 -0.031 0.000 1.157 7 L CA -1.350 53.453 54.840 -0.061 0.000 0.889 7 L CB 0.132 42.162 42.059 -0.049 0.000 1.158 7 L HN 0.583 nan 8.230 nan 0.000 0.473 8 P HA 0.089 nan 4.420 nan 0.000 0.274 8 P C -0.365 176.927 177.300 -0.012 0.000 1.237 8 P CA -0.563 62.530 63.100 -0.011 0.000 0.793 8 P CB 0.756 32.448 31.700 -0.013 0.000 0.977 9 L N 2.019 123.235 121.223 -0.012 0.000 2.483 9 L HA -0.031 4.298 4.340 -0.018 0.000 0.275 9 L C 1.312 178.181 176.870 -0.001 0.000 1.220 9 L CA 0.579 55.408 54.840 -0.017 0.000 0.833 9 L CB -0.349 41.701 42.059 -0.015 0.000 1.102 9 L HN 0.563 nan 8.230 nan 0.000 0.490 10 E N -1.037 119.168 120.200 0.008 0.000 4.028 10 E HA -0.170 4.169 4.350 -0.018 0.000 0.343 10 E C 0.226 176.857 176.600 0.052 0.000 0.700 10 E CA 1.062 57.481 56.400 0.032 0.000 1.288 10 E CB -1.535 28.178 29.700 0.022 0.000 1.677 10 E HN 0.781 nan 8.360 nan 0.000 0.424 11 S N 0.707 116.439 115.700 0.053 0.000 2.564 11 S HA 0.492 4.951 4.470 -0.018 0.000 0.278 11 S C -2.321 172.368 174.600 0.148 0.000 1.333 11 S CA -1.103 57.134 58.200 0.062 0.000 1.048 11 S CB 1.679 64.894 63.200 0.025 0.000 0.900 11 S HN -0.186 nan 8.310 nan 0.000 0.505 12 P HA 0.193 nan 4.420 nan 0.000 0.272 12 P C -0.242 177.084 177.300 0.044 0.000 1.223 12 P CA -0.723 62.425 63.100 0.081 0.000 0.784 12 P CB 0.306 32.011 31.700 0.007 0.000 0.923 13 L N 3.310 124.452 121.223 -0.135 0.000 2.540 13 L HA 0.087 4.416 4.340 -0.018 0.000 0.276 13 L C -0.473 176.224 176.870 -0.289 0.000 1.212 13 L CA 0.645 55.160 54.840 -0.541 0.000 0.893 13 L CB -0.526 41.096 42.059 -0.728 0.000 1.138 13 L HN 0.218 nan 8.230 nan 0.000 0.491 14 I N 5.000 125.382 120.570 -0.312 0.000 2.297 14 I HA 0.160 4.319 4.170 -0.018 0.000 0.291 14 I C 0.134 176.225 176.117 -0.043 0.000 1.033 14 I CA -0.526 60.630 61.300 -0.240 0.000 1.253 14 I CB 0.700 38.390 38.000 -0.516 0.000 1.396 14 I HN 0.633 nan 8.210 nan 0.000 0.476 15 D N 5.409 125.786 120.400 -0.038 0.000 2.382 15 D HA 0.580 5.209 4.640 -0.018 0.000 0.240 15 D C -0.455 175.882 176.300 0.062 0.000 1.146 15 D CA 0.287 54.292 54.000 0.008 0.000 0.897 15 D CB 1.210 42.002 40.800 -0.015 0.000 1.197 15 D HN 0.670 nan 8.370 nan 0.000 0.432 16 A N 2.134 124.996 122.820 0.070 0.000 2.594 16 A HA 0.470 4.779 4.320 -0.018 0.000 0.296 16 A C -1.265 176.361 177.584 0.071 0.000 1.061 16 A CA -0.729 51.360 52.037 0.086 0.000 0.689 16 A CB 1.637 20.715 19.000 0.130 0.000 1.280 16 A HN 0.460 nan 8.150 nan 0.000 0.406 17 E N 1.917 122.156 120.200 0.066 0.000 2.216 17 E HA 0.665 5.004 4.350 -0.018 0.000 0.260 17 E C -1.803 174.842 176.600 0.075 0.000 0.880 17 E CA -0.247 56.189 56.400 0.060 0.000 0.765 17 E CB 1.098 30.814 29.700 0.028 0.000 1.174 17 E HN 0.627 nan 8.360 nan 0.000 0.417 18 L N 4.701 125.987 121.223 0.104 0.000 2.376 18 L HA 0.619 4.948 4.340 -0.018 0.000 0.258 18 L C -2.425 174.522 176.870 0.129 0.000 1.013 18 L CA -2.133 52.769 54.840 0.102 0.000 0.822 18 L CB 2.768 44.885 42.059 0.097 0.000 1.388 18 L HN 0.393 nan 8.230 nan 0.000 0.413 19 P HA 0.148 nan 4.420 nan 0.000 0.286 19 P C -1.701 175.665 177.300 0.110 0.000 1.261 19 P CA -0.284 62.878 63.100 0.103 0.000 0.821 19 P CB 1.704 33.436 31.700 0.054 0.000 1.013 20 D N 2.822 123.321 120.400 0.164 0.000 2.303 20 D HA 0.230 4.859 4.640 -0.018 0.000 0.236 20 D C -1.724 174.609 176.300 0.057 0.000 1.068 20 D CA -2.431 51.640 54.000 0.119 0.000 0.830 20 D CB 1.412 42.359 40.800 0.245 0.000 1.109 20 D HN 0.028 nan 8.370 nan 0.000 0.496 21 P HA -0.081 nan 4.420 nan 0.000 0.220 21 P C 0.955 178.257 177.300 0.004 0.000 1.144 21 P CA 0.993 64.071 63.100 -0.036 0.000 0.800 21 P CB 0.291 31.930 31.700 -0.101 0.000 0.772 22 R N -1.544 118.977 120.500 0.035 0.000 2.236 22 R HA 0.288 4.617 4.340 -0.018 0.000 0.208 22 R C 0.766 177.105 176.300 0.066 0.000 1.036 22 R CA 0.641 56.772 56.100 0.052 0.000 1.001 22 R CB -0.121 30.220 30.300 0.068 0.000 0.896 22 R HN 0.189 nan 8.270 nan 0.000 0.464 23 G N -0.726 108.124 108.800 0.083 0.000 2.351 23 G HA2 0.343 4.292 3.960 -0.018 0.000 0.472 23 G HA3 0.343 4.292 3.960 -0.018 0.000 0.472 23 G C -0.347 174.617 174.900 0.107 0.000 1.570 23 G CA -0.746 44.399 45.100 0.076 0.000 0.921 23 G HN 0.448 nan 8.290 nan 0.000 0.674 24 G N 0.166 108.989 108.800 0.038 0.000 2.795 24 G HA2 0.281 4.230 3.960 -0.018 0.000 0.664 24 G HA3 0.281 4.230 3.960 -0.018 0.000 0.664 24 G C -0.391 174.483 174.900 -0.044 0.000 1.381 24 G CA 0.146 45.217 45.100 -0.048 0.000 0.853 24 G HN 1.183 nan 8.290 nan 0.000 0.545 25 R N -0.664 119.710 120.500 -0.210 0.000 2.750 25 R HA 0.650 4.979 4.340 -0.018 0.000 0.281 25 R C -1.358 174.742 176.300 -0.334 0.000 0.972 25 R CA -0.764 55.271 56.100 -0.108 0.000 0.912 25 R CB 1.859 32.123 30.300 -0.061 0.000 1.187 25 R HN 0.515 nan 8.270 nan 0.000 0.464 26 Y N 0.169 120.486 120.300 0.028 0.000 2.477 26 Y HA 0.453 4.993 4.550 -0.017 0.000 0.347 26 Y C -0.116 175.771 175.900 -0.022 0.000 0.981 26 Y CA -1.024 57.079 58.100 0.005 0.000 1.033 26 Y CB 2.019 40.567 38.460 0.147 0.000 1.245 26 Y HN 0.340 nan 8.280 nan 0.000 0.455 27 R N 1.977 122.477 120.500 0.001 0.000 2.393 27 R HA 0.483 4.812 4.340 -0.018 0.000 0.310 27 R C 0.044 176.307 176.300 -0.062 0.000 0.968 27 R CA -0.355 55.725 56.100 -0.034 0.000 0.867 27 R CB 0.717 30.959 30.300 -0.097 0.000 1.124 27 R HN 0.908 nan 8.270 nan 0.000 0.450 28 L N 1.771 123.033 121.223 0.065 0.000 2.127 28 L HA -0.170 4.160 4.340 -0.018 0.000 0.211 28 L C 1.759 178.665 176.870 0.059 0.000 1.089 28 L CA 1.809 56.742 54.840 0.154 0.000 0.757 28 L CB -0.377 41.735 42.059 0.088 0.000 0.899 28 L HN 0.788 nan 8.230 nan 0.000 0.434 29 S N -0.704 114.967 115.700 -0.048 0.000 2.561 29 S HA -0.170 4.289 4.470 -0.018 0.000 0.225 29 S C 1.761 176.254 174.600 -0.179 0.000 0.977 29 S CA 0.551 58.712 58.200 -0.065 0.000 0.926 29 S CB -0.270 62.911 63.200 -0.031 0.000 0.769 29 S HN 0.641 nan 8.310 nan 0.000 0.533 30 Q N 0.342 119.914 119.800 -0.379 0.000 2.311 30 Q HA 0.114 4.443 4.340 -0.018 0.000 0.203 30 Q C -0.275 175.151 176.000 -0.956 0.000 0.954 30 Q CA 0.222 55.662 55.803 -0.605 0.000 0.885 30 Q CB -0.451 27.947 28.738 -0.566 0.000 0.963 30 Q HN 0.598 nan 8.270 nan 0.000 0.471 31 F N 1.547 121.280 119.950 -0.363 0.000 2.445 31 F HA 0.205 4.721 4.527 -0.017 0.000 0.359 31 F C 0.421 176.027 175.800 -0.324 0.000 1.101 31 F CA -0.507 57.323 58.000 -0.283 0.000 1.177 31 F CB 0.763 39.702 39.000 -0.103 0.000 1.110 31 F HN 0.126 nan 8.300 nan 0.000 0.522 32 H N -0.119 119.065 119.070 0.191 0.000 2.592 32 H HA 0.163 4.708 4.556 -0.018 0.000 0.279 32 H C 0.050 175.444 175.328 0.110 0.000 1.089 32 H CA -0.506 55.611 56.048 0.116 0.000 1.150 32 H CB 0.213 30.019 29.762 0.073 0.000 1.575 32 H HN 0.494 nan 8.280 nan 0.000 0.547 33 E N 1.196 121.517 120.200 0.202 0.000 2.422 33 E HA -0.014 4.325 4.350 -0.018 0.000 0.260 33 E C -1.393 175.275 176.600 0.112 0.000 1.108 33 E CA -1.482 55.005 56.400 0.145 0.000 0.943 33 E CB 0.479 30.249 29.700 0.118 0.000 0.961 33 E HN 0.116 nan 8.360 nan 0.000 0.443 34 P HA -0.144 nan 4.420 nan 0.000 0.216 34 P C -0.370 176.959 177.300 0.049 0.000 1.153 34 P CA 1.369 64.507 63.100 0.062 0.000 0.858 34 P CB 0.246 31.973 31.700 0.044 0.000 0.789 35 L N -1.703 119.532 121.223 0.021 0.000 2.333 35 L HA 0.562 4.891 4.340 -0.018 0.000 0.269 35 L C -0.536 176.314 176.870 -0.033 0.000 1.010 35 L CA -1.223 53.612 54.840 -0.008 0.000 0.818 35 L CB 1.804 43.814 42.059 -0.082 0.000 1.306 35 L HN -0.235 nan 8.230 nan 0.000 0.430 36 L N 2.064 123.279 121.223 -0.013 0.000 2.439 36 L HA 0.770 5.099 4.340 -0.018 0.000 0.270 36 L C -0.806 176.007 176.870 -0.094 0.000 0.972 36 L CA -0.238 54.563 54.840 -0.064 0.000 0.836 36 L CB 1.700 43.786 42.059 0.045 0.000 1.255 36 L HN 0.636 nan 8.230 nan 0.000 0.404 37 A N 5.271 127.843 122.820 -0.412 0.000 2.267 37 A HA 0.721 5.031 4.320 -0.018 0.000 0.315 37 A C -1.088 176.291 177.584 -0.341 0.000 1.297 37 A CA -0.505 51.249 52.037 -0.471 0.000 0.865 37 A CB 0.883 19.203 19.000 -1.133 0.000 1.165 37 A HN 0.501 nan 8.150 nan 0.000 0.513 38 V N 3.785 123.666 119.914 -0.054 0.000 2.350 38 V HA 0.367 4.476 4.120 -0.018 0.000 0.276 38 V C -0.253 175.815 176.094 -0.044 0.000 1.028 38 V CA -0.334 61.904 62.300 -0.102 0.000 0.860 38 V CB 1.264 33.044 31.823 -0.070 0.000 0.990 38 V HN 0.588 nan 8.190 nan 0.000 0.453 39 V N 6.069 125.900 119.914 -0.139 0.000 2.378 39 V HA 0.479 4.588 4.120 -0.018 0.000 0.288 39 V C -0.197 175.829 176.094 -0.112 0.000 1.016 39 V CA -0.551 61.741 62.300 -0.013 0.000 0.840 39 V CB 1.084 32.945 31.823 0.064 0.000 0.994 39 V HN 0.602 nan 8.190 nan 0.000 0.431 43 N N 0.452 118.915 118.700 -0.395 0.000 2.439 43 N HA -0.005 4.724 4.740 -0.018 0.000 0.176 43 N C 1.621 176.887 175.510 -0.405 0.000 1.029 43 N CA 1.602 54.120 53.050 -0.887 0.000 0.886 43 N CB -0.620 37.522 38.487 -0.574 0.000 1.057 43 N HN 0.957 nan 8.380 nan 0.000 0.437 44 H N 0.296 119.268 119.070 -0.164 0.000 2.428 44 H HA 0.062 4.606 4.556 -0.019 0.000 0.296 44 H C 0.371 175.710 175.328 0.017 0.000 1.062 44 H CA 0.432 56.470 56.048 -0.016 0.000 1.350 44 H CB -0.733 29.072 29.762 0.072 0.000 1.403 44 H HN 0.041 nan 8.280 nan 0.000 0.533 45 c N 5.420 123.495 118.600 -0.875 0.000 2.638 45 c HA 0.064 4.623 4.570 -0.018 0.000 0.410 45 c C -0.523 173.487 174.090 -0.133 0.000 1.404 45 c CA -1.241 54.762 56.329 -0.543 0.000 1.651 45 c CB 0.423 42.672 42.510 -0.435 0.000 2.495 45 c HN 0.457 nan 8.230 nan 0.000 0.606 46 P HA -0.123 nan 4.420 nan 0.000 0.222 46 P C 0.693 177.912 177.300 -0.135 0.000 1.147 46 P CA 1.681 64.734 63.100 -0.079 0.000 0.790 46 P CB -0.038 31.585 31.700 -0.128 0.000 0.780 47 Y N -0.395 119.869 120.300 -0.060 0.000 2.314 47 Y HA -0.091 4.450 4.550 -0.015 0.000 0.293 47 Y C 2.612 178.487 175.900 -0.042 0.000 1.129 47 Y CA 0.756 58.829 58.100 -0.044 0.000 1.201 47 Y CB -1.194 37.239 38.460 -0.046 0.000 0.999 47 Y HN -0.248 nan 8.280 nan 0.000 0.541 48 V N 0.003 119.969 119.914 0.086 0.000 2.407 48 V HA -0.228 3.881 4.120 -0.018 0.000 0.245 48 V C 2.072 178.187 176.094 0.036 0.000 1.041 48 V CA 1.609 63.935 62.300 0.043 0.000 1.040 48 V CB -0.451 31.365 31.823 -0.012 0.000 0.671 48 V HN 0.296 nan 8.190 nan 0.000 0.455 49 K N 0.457 120.885 120.400 0.047 0.000 2.103 49 K HA -0.140 4.169 4.320 -0.018 0.000 0.207 49 K C 2.046 178.624 176.600 -0.038 0.000 1.048 49 K CA 1.576 57.888 56.287 0.042 0.000 0.930 49 K CB -0.517 32.041 32.500 0.096 0.000 0.716 49 K HN 0.559 nan 8.250 nan 0.000 0.444 50 G N 0.094 108.872 108.800 -0.036 0.000 2.712 50 G HA2 -0.128 3.821 3.960 -0.018 0.000 0.212 50 G HA3 -0.128 3.821 3.960 -0.018 0.000 0.212 50 G C 1.258 176.140 174.900 -0.029 0.000 1.142 50 G CA 0.689 45.764 45.100 -0.042 0.000 0.789 50 G HN 0.376 nan 8.290 nan 0.000 0.535 51 S N -0.665 115.024 115.700 -0.019 0.000 2.578 51 S HA 0.160 4.619 4.470 -0.018 0.000 0.228 51 S C 1.843 176.429 174.600 -0.022 0.000 1.022 51 S CA -0.099 58.102 58.200 0.000 0.000 0.967 51 S CB 0.183 63.406 63.200 0.037 0.000 0.914 51 S HN 0.056 nan 8.310 nan 0.000 0.515 52 I N 3.719 124.238 120.570 -0.086 0.000 2.361 52 I HA 0.084 4.243 4.170 -0.018 0.000 0.251 52 I C 2.233 178.272 176.117 -0.131 0.000 1.133 52 I CA 1.266 62.479 61.300 -0.145 0.000 1.413 52 I CB -0.962 36.832 38.000 -0.343 0.000 1.073 52 I HN 0.370 nan 8.210 nan 0.000 0.424 53 G N -0.377 108.358 108.800 -0.108 0.000 2.440 53 G HA2 -0.326 3.623 3.960 -0.018 0.000 0.218 53 G HA3 -0.326 3.623 3.960 -0.018 0.000 0.218 53 G C 1.602 176.483 174.900 -0.032 0.000 1.154 53 G CA 0.912 45.984 45.100 -0.047 0.000 0.767 53 G HN 0.545 nan 8.290 nan 0.000 0.552 54 E N -0.467 119.724 120.200 -0.014 0.000 2.072 54 E HA -0.087 4.252 4.350 -0.018 0.000 0.191 54 E C 2.446 179.031 176.600 -0.025 0.000 0.985 54 E CA 0.452 56.855 56.400 0.005 0.000 0.801 54 E CB -0.157 29.582 29.700 0.065 0.000 0.750 54 E HN 0.241 nan 8.360 nan 0.000 0.452 55 L N 0.551 121.758 121.223 -0.027 0.000 2.012 55 L HA -0.175 4.154 4.340 -0.018 0.000 0.210 55 L C 2.428 179.168 176.870 -0.215 0.000 1.073 55 L CA 1.254 56.047 54.840 -0.079 0.000 0.748 55 L CB -0.773 41.299 42.059 0.022 0.000 0.891 55 L HN 0.114 nan 8.230 nan 0.000 0.431 56 V N -0.675 119.191 119.914 -0.079 0.000 2.427 56 V HA -0.246 3.863 4.120 -0.018 0.000 0.248 56 V C 2.666 178.744 176.094 -0.026 0.000 1.051 56 V CA 1.414 63.699 62.300 -0.024 0.000 1.048 56 V CB -1.077 30.734 31.823 -0.020 0.000 0.666 56 V HN 0.518 nan 8.190 nan 0.000 0.456 57 A N -0.303 122.484 122.820 -0.055 0.000 1.933 57 A HA -0.136 4.173 4.320 -0.018 0.000 0.218 57 A C 2.214 179.727 177.584 -0.118 0.000 1.175 57 A CA 1.645 53.645 52.037 -0.061 0.000 0.628 57 A CB -0.473 18.491 19.000 -0.060 0.000 0.814 57 A HN 0.497 nan 8.150 nan 0.000 0.444 58 L N -0.860 120.268 121.223 -0.157 0.000 2.056 58 L HA -0.172 4.157 4.340 -0.018 0.000 0.207 58 L C 3.104 179.868 176.870 -0.177 0.000 1.078 58 L CA 1.027 55.794 54.840 -0.122 0.000 0.749 58 L CB -0.505 41.573 42.059 0.032 0.000 0.901 58 L HN 0.430 nan 8.230 nan 0.000 0.433 59 A N -0.177 122.305 122.820 -0.563 0.000 1.933 59 A HA -0.261 4.048 4.320 -0.018 0.000 0.218 59 A C 2.175 179.896 177.584 0.228 0.000 1.175 59 A CA 1.976 53.756 52.037 -0.428 0.000 0.628 59 A CB -0.437 18.125 19.000 -0.731 0.000 0.814 59 A HN 0.404 nan 8.150 nan 0.000 0.444 60 E N 0.119 120.444 120.200 0.207 0.000 2.047 60 E HA -0.190 4.149 4.350 -0.018 0.000 0.191 60 E C 2.180 178.756 176.600 -0.040 0.000 0.987 60 E CA 1.609 58.067 56.400 0.098 0.000 0.799 60 E CB -0.290 29.426 29.700 0.027 0.000 0.752 60 E HN 0.566 nan 8.360 nan 0.000 0.449 61 R N -1.130 119.274 120.500 -0.159 0.000 2.096 61 R HA -0.144 4.185 4.340 -0.018 0.000 0.235 61 R C 0.895 177.005 176.300 -0.317 0.000 1.127 61 R CA 1.442 57.343 56.100 -0.331 0.000 0.968 61 R CB -0.262 29.683 30.300 -0.591 0.000 0.861 61 R HN 0.255 nan 8.270 nan 0.000 0.440 62 Y N 0.876 121.224 120.300 0.080 0.000 2.583 62 Y HA 0.303 4.843 4.550 -0.017 0.000 0.294 62 Y C -0.043 175.939 175.900 0.137 0.000 1.170 62 Y CA -0.486 57.682 58.100 0.114 0.000 1.265 62 Y CB -0.110 38.450 38.460 0.166 0.000 1.119 62 Y HN -0.163 nan 8.280 nan 0.000 0.522 63 R N 0.286 120.914 120.500 0.213 0.000 2.537 63 R HA 0.165 4.494 4.340 -0.018 0.000 0.281 63 R C 1.367 177.766 176.300 0.165 0.000 0.988 63 R CA 1.226 57.441 56.100 0.192 0.000 1.077 63 R CB -0.102 30.246 30.300 0.080 0.000 0.932 63 R HN 0.656 nan 8.270 nan 0.000 0.409 64 G N 2.363 111.266 108.800 0.172 0.000 2.234 64 G HA2 -0.353 3.596 3.960 -0.018 0.000 0.260 64 G HA3 -0.353 3.596 3.960 -0.018 0.000 0.260 64 G C 0.764 175.747 174.900 0.138 0.000 0.987 64 G CA 0.713 45.899 45.100 0.142 0.000 0.625 64 G HN 0.613 nan 8.290 nan 0.000 0.532 65 K N -1.083 119.415 120.400 0.163 0.000 2.325 65 K HA 0.455 4.764 4.320 -0.018 0.000 0.203 65 K C 0.324 176.976 176.600 0.086 0.000 1.128 65 K CA 0.916 57.281 56.287 0.129 0.000 0.931 65 K CB 1.140 33.741 32.500 0.168 0.000 1.125 65 K HN 0.233 nan 8.250 nan 0.000 0.487 66 V N 1.929 121.924 119.914 0.135 0.000 2.443 66 V HA 0.441 4.550 4.120 -0.018 0.000 0.293 66 V C -0.860 175.283 176.094 0.082 0.000 1.021 66 V CA -1.155 61.166 62.300 0.036 0.000 0.848 66 V CB 1.304 33.117 31.823 -0.017 0.000 0.998 66 V HN 0.223 nan 8.190 nan 0.000 0.424 67 A N 5.151 127.932 122.820 -0.065 0.000 2.328 67 A HA 0.816 5.125 4.320 -0.018 0.000 0.284 67 A C -0.851 176.494 177.584 -0.397 0.000 1.160 67 A CA -0.102 51.850 52.037 -0.140 0.000 0.818 67 A CB 0.156 19.048 19.000 -0.181 0.000 1.087 67 A HN 0.645 nan 8.150 nan 0.000 0.504 68 F N 1.607 121.211 119.950 -0.577 0.000 2.450 68 F HA 0.573 5.091 4.527 -0.015 0.000 0.332 68 F C 0.026 175.294 175.800 -0.888 0.000 1.093 68 F CA -0.333 57.140 58.000 -0.878 0.000 1.003 68 F CB 2.395 40.461 39.000 -1.556 0.000 1.151 68 F HN 0.291 nan 8.300 nan 0.000 0.474 69 V N 2.170 121.788 119.914 -0.493 0.000 2.668 69 V HA 0.610 4.719 4.120 -0.018 0.000 0.304 69 V C -0.115 175.941 176.094 -0.063 0.000 1.071 69 V CA -0.883 61.276 62.300 -0.235 0.000 0.894 69 V CB 1.694 33.348 31.823 -0.283 0.000 1.008 69 V HN 0.892 nan 8.190 nan 0.000 0.425 70 G N 4.303 113.220 108.800 0.195 0.000 2.371 70 G HA2 0.792 4.742 3.960 -0.018 0.000 0.326 70 G HA3 0.792 4.742 3.960 -0.018 0.000 0.326 70 G C -0.945 174.059 174.900 0.172 0.000 1.127 70 G CA -0.492 44.721 45.100 0.188 0.000 0.885 70 G HN 0.605 nan 8.290 nan 0.000 0.477 71 I N 1.651 122.233 120.570 0.019 0.000 2.478 71 I HA 0.208 4.367 4.170 -0.018 0.000 0.287 71 I C -0.966 175.220 176.117 0.114 0.000 1.042 71 I CA -0.979 60.301 61.300 -0.034 0.000 1.067 71 I CB 2.382 40.145 38.000 -0.395 0.000 1.233 71 I HN 0.394 nan 8.210 nan 0.000 0.431 72 N N 5.050 123.816 118.700 0.110 0.000 2.444 72 N HA 0.535 5.264 4.740 -0.018 0.000 0.262 72 N C -0.087 175.468 175.510 0.076 0.000 0.974 72 N CA -0.346 52.762 53.050 0.098 0.000 0.933 72 N CB 1.881 40.354 38.487 -0.023 0.000 1.137 72 N HN 0.710 nan 8.380 nan 0.000 0.498 73 A N 3.201 126.078 122.820 0.095 0.000 2.470 73 A HA 0.253 4.562 4.320 -0.018 0.000 0.251 73 A C 0.225 177.799 177.584 -0.017 0.000 1.245 73 A CA -0.425 51.654 52.037 0.069 0.000 0.932 73 A CB -0.318 18.739 19.000 0.094 0.000 1.037 73 A HN 0.606 nan 8.150 nan 0.000 0.522 74 N N 1.658 120.343 118.700 -0.024 0.000 2.479 74 N HA 0.076 4.805 4.740 -0.018 0.000 0.257 74 N C -0.464 175.065 175.510 0.032 0.000 1.232 74 N CA 0.074 53.084 53.050 -0.066 0.000 0.920 74 N CB 0.432 38.878 38.487 -0.068 0.000 1.105 74 N HN 0.233 nan 8.380 nan 0.000 0.444 75 D N 1.719 122.112 120.400 -0.012 0.000 2.367 75 D HA -0.068 4.561 4.640 -0.018 0.000 0.255 75 D C 0.507 176.848 176.300 0.069 0.000 1.300 75 D CA -0.191 53.801 54.000 -0.012 0.000 0.959 75 D CB -0.120 40.703 40.800 0.039 0.000 1.064 75 D HN 0.531 nan 8.370 nan 0.000 0.509 76 Y N 1.770 122.108 120.300 0.063 0.000 2.578 76 Y HA 0.164 4.704 4.550 -0.017 0.000 0.297 76 Y C 1.451 177.379 175.900 0.047 0.000 1.176 76 Y CA -0.003 58.136 58.100 0.065 0.000 1.315 76 Y CB -0.118 38.361 38.460 0.032 0.000 1.031 76 Y HN 0.176 nan 8.280 nan 0.000 0.524 77 E N 1.328 121.456 120.200 -0.120 0.000 2.076 77 E HA -0.083 4.257 4.350 -0.018 0.000 0.190 77 E C 1.955 178.537 176.600 -0.030 0.000 0.979 77 E CA 1.151 57.513 56.400 -0.064 0.000 0.807 77 E CB -0.042 29.581 29.700 -0.129 0.000 0.761 77 E HN 0.494 nan 8.360 nan 0.000 0.454 78 K N -0.680 119.705 120.400 -0.025 0.000 2.186 78 K HA 0.006 4.315 4.320 -0.018 0.000 0.202 78 K C -0.246 176.173 176.600 -0.302 0.000 1.052 78 K CA 0.590 56.806 56.287 -0.119 0.000 0.965 78 K CB 0.302 32.774 32.500 -0.048 0.000 0.746 78 K HN 0.111 nan 8.250 nan 0.000 0.457 79 Y N 0.432 120.698 120.300 -0.057 0.000 2.837 79 Y HA 0.262 4.800 4.550 -0.020 0.000 0.356 79 Y C -2.122 173.782 175.900 0.007 0.000 1.035 79 Y CA -2.334 55.713 58.100 -0.089 0.000 1.165 79 Y CB 1.567 39.908 38.460 -0.198 0.000 1.147 79 Y HN 0.118 nan 8.280 nan 0.000 0.628 80 P HA -0.208 nan 4.420 nan 0.000 0.218 80 P C 0.885 178.246 177.300 0.101 0.000 1.146 80 P CA 1.622 64.786 63.100 0.106 0.000 0.813 80 P CB 0.363 32.092 31.700 0.049 0.000 0.778 81 E N -0.848 119.415 120.200 0.106 0.000 2.338 81 E HA -0.137 4.202 4.350 -0.018 0.000 0.197 81 E C 0.650 177.304 176.600 0.089 0.000 1.007 81 E CA 0.726 57.189 56.400 0.106 0.000 0.849 81 E CB -0.362 29.426 29.700 0.146 0.000 0.774 81 E HN 0.343 nan 8.360 nan 0.000 0.506 82 D N 0.198 120.670 120.400 0.120 0.000 2.342 82 D HA 0.125 4.754 4.640 -0.018 0.000 0.221 82 D C 0.055 176.358 176.300 0.005 0.000 1.101 82 D CA 0.039 54.088 54.000 0.081 0.000 0.837 82 D CB 0.170 41.057 40.800 0.146 0.000 0.938 82 D HN 0.055 nan 8.370 nan 0.000 0.508 83 A N 1.418 124.212 122.820 -0.043 0.000 2.425 83 A HA 0.252 4.561 4.320 -0.018 0.000 0.242 83 A C -1.201 176.158 177.584 -0.375 0.000 1.077 83 A CA -0.795 51.038 52.037 -0.339 0.000 0.781 83 A CB 0.382 19.277 19.000 -0.175 0.000 1.020 83 A HN -0.083 nan 8.150 nan 0.000 0.494 84 P HA -0.228 nan 4.420 nan 0.000 0.216 84 P C 1.367 178.551 177.300 -0.193 0.000 1.157 84 P CA 1.873 64.762 63.100 -0.351 0.000 0.880 84 P CB 0.182 31.673 31.700 -0.347 0.000 0.791 85 E N -0.495 119.615 120.200 -0.151 0.000 2.110 85 E HA -0.154 4.185 4.350 -0.018 0.000 0.193 85 E C 0.707 177.292 176.600 -0.025 0.000 0.988 85 E CA 0.889 57.249 56.400 -0.067 0.000 0.804 85 E CB -0.016 29.656 29.700 -0.046 0.000 0.745 85 E HN 0.064 nan 8.360 nan 0.000 0.458 89 A N -0.670 122.217 122.820 0.113 0.000 1.930 89 A HA 0.132 4.441 4.320 -0.018 0.000 0.217 89 A C 1.856 179.527 177.584 0.145 0.000 1.175 89 A CA 1.863 53.960 52.037 0.101 0.000 0.627 89 A CB -0.706 18.348 19.000 0.091 0.000 0.815 89 A HN 1.015 nan 8.150 nan 0.000 0.443 90 F N 0.844 120.844 119.950 0.084 0.000 2.146 90 F HA -0.022 4.498 4.527 -0.012 0.000 0.298 90 F C 2.520 178.384 175.800 0.106 0.000 1.096 90 F CA 0.991 59.072 58.000 0.135 0.000 1.275 90 F CB -0.336 38.788 39.000 0.206 0.000 1.008 90 F HN 0.247 nan 8.300 nan 0.000 0.480 91 A N -0.263 122.686 122.820 0.216 0.000 1.902 91 A HA -0.189 4.121 4.320 -0.018 0.000 0.217 91 A C 2.040 179.588 177.584 -0.060 0.000 1.181 91 A CA 1.896 53.954 52.037 0.034 0.000 0.623 91 A CB -0.790 18.275 19.000 0.107 0.000 0.818 91 A HN 0.444 nan 8.150 nan 0.000 0.443 92 E N -0.528 119.655 120.200 -0.029 0.000 2.072 92 E HA -0.165 4.174 4.350 -0.018 0.000 0.191 92 E C 2.036 178.556 176.600 -0.133 0.000 0.985 92 E CA 1.261 57.626 56.400 -0.058 0.000 0.801 92 E CB -0.139 29.544 29.700 -0.029 0.000 0.750 92 E HN 0.776 nan 8.360 nan 0.000 0.452 93 E N -0.145 119.932 120.200 -0.206 0.000 2.110 93 E HA -0.213 4.126 4.350 -0.018 0.000 0.193 93 E C 1.007 177.273 176.600 -0.558 0.000 0.988 93 E CA 1.033 57.201 56.400 -0.387 0.000 0.804 93 E CB 0.066 29.469 29.700 -0.496 0.000 0.745 93 E HN 0.416 nan 8.360 nan 0.000 0.458 94 H N -1.416 117.450 119.070 -0.340 0.000 2.520 94 H HA 0.197 4.746 4.556 -0.012 0.000 0.284 94 H C 0.842 176.028 175.328 -0.236 0.000 1.037 94 H CA 0.593 56.437 56.048 -0.339 0.000 1.168 94 H CB 1.046 30.480 29.762 -0.546 0.000 1.497 94 H HN 0.361 nan 8.280 nan 0.000 0.547 95 G N 2.048 110.783 108.800 -0.108 0.000 2.249 95 G HA2 -0.286 3.663 3.960 -0.018 0.000 0.273 95 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.273 95 G C 0.353 175.205 174.900 -0.080 0.000 1.036 95 G CA 0.030 45.099 45.100 -0.053 0.000 0.824 95 G HN 0.450 nan 8.290 nan 0.000 0.504 96 I N 1.470 121.892 120.570 -0.247 0.000 2.455 96 I HA 0.123 4.282 4.170 -0.018 0.000 0.303 96 I C 1.889 177.696 176.117 -0.517 0.000 1.180 96 I CA -0.241 60.692 61.300 -0.611 0.000 1.469 96 I CB -0.418 37.148 38.000 -0.722 0.000 1.480 96 I HN 0.347 nan 8.210 nan 0.000 0.669 97 F N 5.166 124.922 119.950 -0.323 0.000 2.407 97 F HA 0.060 4.574 4.527 -0.021 0.000 0.299 97 F C 0.841 176.595 175.800 -0.077 0.000 1.097 97 F CA -0.643 57.276 58.000 -0.135 0.000 1.422 97 F CB -0.841 38.141 39.000 -0.030 0.000 1.067 97 F HN 0.165 nan 8.300 nan 0.000 0.539 98 F N 0.505 120.047 119.950 -0.679 0.000 2.378 98 F HA 0.676 5.193 4.527 -0.017 0.000 0.319 98 F C -2.625 173.006 175.800 -0.281 0.000 1.155 98 F CA -3.847 53.880 58.000 -0.454 0.000 1.157 98 F CB -1.231 37.411 39.000 -0.597 0.000 1.252 98 F HN -0.353 nan 8.300 nan 0.000 0.550 99 P HA 0.017 nan 4.420 nan 0.000 0.265 99 P C -1.544 175.776 177.300 0.034 0.000 1.193 99 P CA 0.381 63.334 63.100 -0.244 0.000 0.765 99 P CB 0.031 31.380 31.700 -0.585 0.000 0.823 100 Y N 4.294 124.511 120.300 -0.138 0.000 2.426 100 Y HA 0.350 4.889 4.550 -0.018 0.000 0.325 100 Y C -1.207 174.676 175.900 -0.029 0.000 0.989 100 Y CA -1.456 56.602 58.100 -0.069 0.000 1.284 100 Y CB 0.665 39.068 38.460 -0.095 0.000 1.104 100 Y HN 0.109 nan 8.280 nan 0.000 0.481 101 L N 5.794 127.059 121.223 0.069 0.000 2.343 101 L HA 0.352 4.681 4.340 -0.018 0.000 0.275 101 L C -0.595 176.215 176.870 -0.101 0.000 1.056 101 L CA -0.863 53.965 54.840 -0.019 0.000 0.804 101 L CB 1.311 43.403 42.059 0.055 0.000 1.203 101 L HN 0.599 nan 8.230 nan 0.000 0.440 102 L N 2.552 123.727 121.223 -0.080 0.000 2.275 102 L HA 0.415 4.744 4.340 -0.018 0.000 0.288 102 L C -0.438 176.453 176.870 0.035 0.000 1.046 102 L CA 0.055 54.862 54.840 -0.056 0.000 0.805 102 L CB 0.938 42.957 42.059 -0.067 0.000 1.193 102 L HN 0.562 nan 8.230 nan 0.000 0.426 103 D N 2.897 123.342 120.400 0.074 0.000 2.505 103 D HA 0.114 4.743 4.640 -0.018 0.000 0.242 103 D C 0.863 177.240 176.300 0.129 0.000 1.136 103 D CA -0.188 53.882 54.000 0.117 0.000 0.954 103 D CB 0.867 41.765 40.800 0.164 0.000 1.002 103 D HN 0.696 nan 8.370 nan 0.000 0.512 104 E N 1.284 121.560 120.200 0.126 0.000 2.070 104 E HA -0.214 4.125 4.350 -0.018 0.000 0.197 104 E C 1.659 178.324 176.600 0.109 0.000 1.004 104 E CA 2.350 58.832 56.400 0.138 0.000 0.805 104 E CB -0.143 29.634 29.700 0.128 0.000 0.744 104 E HN 0.456 nan 8.360 nan 0.000 0.451 105 T N -2.800 111.818 114.554 0.108 0.000 3.088 105 T HA -0.028 4.311 4.350 -0.018 0.000 0.259 105 T C 0.759 175.547 174.700 0.146 0.000 1.122 105 T CA 0.757 62.921 62.100 0.106 0.000 1.095 105 T CB -0.228 68.697 68.868 0.094 0.000 0.930 105 T HN 0.384 nan 8.240 nan 0.000 0.508 106 Q N 0.113 120.017 119.800 0.174 0.000 2.374 106 Q HA -0.266 4.063 4.340 -0.018 0.000 0.218 106 Q C 1.219 177.390 176.000 0.285 0.000 0.691 106 Q CA 1.315 57.267 55.803 0.249 0.000 1.340 106 Q CB -1.838 27.100 28.738 0.333 0.000 1.498 106 Q HN 0.966 nan 8.270 nan 0.000 0.739 107 E N 0.012 120.336 120.200 0.207 0.000 2.150 107 E HA -0.100 4.239 4.350 -0.018 0.000 0.193 107 E C 1.540 178.268 176.600 0.212 0.000 0.985 107 E CA 1.491 57.999 56.400 0.181 0.000 0.814 107 E CB -0.029 29.747 29.700 0.127 0.000 0.752 107 E HN 0.286 nan 8.360 nan 0.000 0.466 108 V N 1.789 121.853 119.914 0.250 0.000 2.379 108 V HA -0.191 3.918 4.120 -0.018 0.000 0.245 108 V C 2.660 178.995 176.094 0.402 0.000 1.044 108 V CA 1.685 64.185 62.300 0.334 0.000 1.036 108 V CB -0.713 31.299 31.823 0.315 0.000 0.664 108 V HN 0.479 nan 8.190 nan 0.000 0.453 109 A N -0.085 122.935 122.820 0.334 0.000 1.908 109 A HA -0.259 4.050 4.320 -0.018 0.000 0.218 109 A C 2.309 180.031 177.584 0.229 0.000 1.181 109 A CA 2.113 54.183 52.037 0.055 0.000 0.627 109 A CB -0.449 18.616 19.000 0.109 0.000 0.818 109 A HN 0.541 nan 8.150 nan 0.000 0.445 110 K N -0.496 120.112 120.400 0.346 0.000 2.057 110 K HA -0.033 4.276 4.320 -0.018 0.000 0.206 110 K C 2.322 178.991 176.600 0.114 0.000 1.050 110 K CA 1.061 57.526 56.287 0.297 0.000 0.935 110 K CB -0.318 32.309 32.500 0.213 0.000 0.715 110 K HN 0.440 nan 8.250 nan 0.000 0.439 111 A N 0.392 123.276 122.820 0.105 0.000 1.933 111 A HA -0.169 4.140 4.320 -0.018 0.000 0.218 111 A C 1.641 179.129 177.584 -0.160 0.000 1.175 111 A CA 1.321 53.349 52.037 -0.016 0.000 0.628 111 A CB -0.631 18.384 19.000 0.025 0.000 0.814 111 A HN 0.311 nan 8.150 nan 0.000 0.444 112 Y N -1.648 118.545 120.300 -0.179 0.000 2.546 112 Y HA 0.163 4.703 4.550 -0.017 0.000 0.287 112 Y C 0.848 176.569 175.900 -0.297 0.000 1.158 112 Y CA 0.687 58.576 58.100 -0.351 0.000 1.307 112 Y CB 0.060 38.172 38.460 -0.580 0.000 1.036 112 Y HN 0.346 nan 8.280 nan 0.000 0.532 113 R N -0.836 119.526 120.500 -0.228 0.000 3.525 113 R HA -0.207 4.122 4.340 -0.018 0.000 0.276 113 R C 0.117 176.396 176.300 -0.035 0.000 1.116 113 R CA 0.515 56.241 56.100 -0.624 0.000 0.745 113 R CB -2.066 27.747 30.300 -0.812 0.000 1.185 113 R HN 0.256 nan 8.270 nan 0.000 0.454 114 A N -0.173 122.733 122.820 0.143 0.000 2.386 114 A HA 0.500 4.809 4.320 -0.018 0.000 0.248 114 A C 1.125 178.944 177.584 0.393 0.000 1.082 114 A CA 0.016 52.167 52.037 0.190 0.000 0.789 114 A CB 0.338 19.087 19.000 -0.418 0.000 1.025 114 A HN 0.313 nan 8.150 nan 0.000 0.490 115 L N -0.270 121.127 121.223 0.290 0.000 2.953 115 L HA 0.254 4.583 4.340 -0.018 0.000 0.258 115 L C 0.930 177.871 176.870 0.119 0.000 1.100 115 L CA 0.214 55.234 54.840 0.300 0.000 0.971 115 L CB 0.162 42.376 42.059 0.258 0.000 1.474 115 L HN 0.733 nan 8.230 nan 0.000 0.540 116 R N -0.363 120.171 120.500 0.056 0.000 2.905 116 R HA 0.624 4.953 4.340 -0.018 0.000 0.260 116 R C -0.826 175.475 176.300 0.001 0.000 1.086 116 R CA -0.521 55.566 56.100 -0.021 0.000 0.978 116 R CB 1.899 32.158 30.300 -0.069 0.000 1.215 116 R HN -0.119 nan 8.270 nan 0.000 0.480 117 T N -0.529 113.998 114.554 -0.046 0.000 2.881 117 T HA 0.472 4.811 4.350 -0.018 0.000 0.291 117 T C -2.789 171.896 174.700 -0.024 0.000 0.990 117 T CA -2.050 60.047 62.100 -0.005 0.000 0.976 117 T CB 2.081 70.926 68.868 -0.038 0.000 0.970 117 T HN 0.292 nan 8.240 nan 0.000 0.438 118 P HA 0.432 nan 4.420 nan 0.000 0.290 118 P C -0.902 176.443 177.300 0.075 0.000 1.276 118 P CA -0.309 62.835 63.100 0.073 0.000 0.808 118 P CB 1.397 33.145 31.700 0.081 0.000 0.966 119 E N 2.405 122.697 120.200 0.154 0.000 2.216 119 E HA 0.390 4.729 4.350 -0.018 0.000 0.260 119 E C -1.279 175.447 176.600 0.211 0.000 0.880 119 E CA -0.858 55.622 56.400 0.133 0.000 0.765 119 E CB 1.489 31.305 29.700 0.193 0.000 1.174 119 E HN 0.125 nan 8.360 nan 0.000 0.417 120 V N 4.602 124.550 119.914 0.057 0.000 2.532 120 V HA 0.471 4.580 4.120 -0.018 0.000 0.295 120 V C -0.647 175.420 176.094 -0.046 0.000 1.041 120 V CA -0.568 61.796 62.300 0.107 0.000 0.926 120 V CB 1.020 32.926 31.823 0.138 0.000 0.992 120 V HN 0.568 nan 8.190 nan 0.000 0.457 121 F N 4.359 124.389 119.950 0.133 0.000 2.500 121 F HA 0.565 5.081 4.527 -0.019 0.000 0.349 121 F C -0.386 175.353 175.800 -0.102 0.000 1.127 121 F CA -0.506 57.507 58.000 0.021 0.000 0.998 121 F CB 1.671 40.786 39.000 0.192 0.000 1.237 121 F HN 0.290 nan 8.300 nan 0.000 0.439 122 L N 5.037 126.219 121.223 -0.068 0.000 2.272 122 L HA 0.637 4.966 4.340 -0.018 0.000 0.289 122 L C -1.423 175.298 176.870 -0.248 0.000 1.032 122 L CA -0.308 54.488 54.840 -0.073 0.000 0.810 122 L CB 0.188 42.257 42.059 0.017 0.000 1.205 122 L HN 0.329 nan 8.230 nan 0.000 0.422 123 F N 2.776 122.752 119.950 0.042 0.000 2.492 123 F HA 0.461 4.977 4.527 -0.019 0.000 0.327 123 F C 0.421 176.228 175.800 0.012 0.000 1.079 123 F CA -0.678 57.349 58.000 0.046 0.000 0.967 123 F CB 1.298 40.333 39.000 0.058 0.000 1.169 123 F HN 0.631 nan 8.300 nan 0.000 0.472 124 D N 0.345 120.863 120.400 0.198 0.000 2.507 124 D HA 0.163 4.792 4.640 -0.018 0.000 0.280 124 D C 0.703 177.070 176.300 0.112 0.000 1.219 124 D CA -0.322 53.743 54.000 0.109 0.000 1.085 124 D CB 0.209 41.051 40.800 0.070 0.000 1.134 124 D HN 0.473 nan 8.370 nan 0.000 0.583 125 E N -1.115 119.130 120.200 0.075 0.000 2.153 125 E HA -0.097 4.242 4.350 -0.018 0.000 0.194 125 E C 1.658 178.301 176.600 0.072 0.000 0.988 125 E CA 1.156 57.598 56.400 0.069 0.000 0.811 125 E CB -0.176 29.555 29.700 0.050 0.000 0.746 125 E HN 0.317 nan 8.360 nan 0.000 0.466 126 R N 0.249 120.794 120.500 0.075 0.000 2.334 126 R HA 0.227 4.556 4.340 -0.018 0.000 0.220 126 R C -0.229 176.123 176.300 0.087 0.000 0.917 126 R CA -0.165 55.975 56.100 0.067 0.000 1.073 126 R CB 0.319 30.653 30.300 0.058 0.000 1.056 126 R HN -0.113 nan 8.270 nan 0.000 0.506 127 R N 0.625 121.197 120.500 0.120 0.000 3.333 127 R HA -0.175 4.154 4.340 -0.018 0.000 0.256 127 R C -1.005 175.455 176.300 0.268 0.000 1.010 127 R CA 0.722 56.911 56.100 0.148 0.000 0.680 127 R CB -2.363 27.942 30.300 0.009 0.000 1.102 127 R HN 0.290 nan 8.270 nan 0.000 0.440 128 L N 0.244 121.656 121.223 0.315 0.000 2.334 128 L HA 0.429 4.759 4.340 -0.018 0.000 0.276 128 L C 0.609 177.641 176.870 0.270 0.000 1.014 128 L CA -1.401 53.614 54.840 0.292 0.000 0.815 128 L CB 1.362 43.502 42.059 0.136 0.000 1.268 128 L HN -0.074 nan 8.230 nan 0.000 0.428 129 L N 3.267 124.557 121.223 0.111 0.000 2.477 129 L HA 0.109 4.438 4.340 -0.018 0.000 0.272 129 L C 0.962 177.751 176.870 -0.134 0.000 1.157 129 L CA 0.774 55.432 54.840 -0.302 0.000 0.889 129 L CB -0.022 41.871 42.059 -0.277 0.000 1.158 129 L HN 0.540 nan 8.230 nan 0.000 0.473 130 R N 4.195 124.613 120.500 -0.136 0.000 2.287 130 R HA 0.178 4.507 4.340 -0.018 0.000 0.197 130 R C -0.816 175.507 176.300 0.038 0.000 0.900 130 R CA 0.282 56.368 56.100 -0.025 0.000 1.052 130 R CB 0.140 30.443 30.300 0.004 0.000 1.117 130 R HN 0.666 nan 8.270 nan 0.000 0.568 131 Y N 0.583 120.802 120.300 -0.135 0.000 2.441 131 Y HA 0.399 4.938 4.550 -0.019 0.000 0.334 131 Y C -1.413 174.428 175.900 -0.097 0.000 1.061 131 Y CA -0.971 57.068 58.100 -0.102 0.000 1.032 131 Y CB 1.430 39.831 38.460 -0.098 0.000 1.266 131 Y HN 0.011 nan 8.280 nan 0.000 0.441 132 H N 5.068 123.534 119.070 -1.008 0.000 2.782 132 H HA 0.667 5.212 4.556 -0.018 0.000 0.347 132 H C -0.475 174.241 175.328 -1.020 0.000 1.038 132 H CA -0.043 55.458 56.048 -0.912 0.000 1.255 132 H CB 1.589 30.985 29.762 -0.611 0.000 1.623 132 H HN 1.087 nan 8.280 nan 0.000 0.525 133 G N 4.325 112.504 108.800 -1.035 0.000 2.439 133 G HA2 -0.045 3.905 3.960 -0.018 0.000 0.186 133 G HA3 -0.045 3.905 3.960 -0.018 0.000 0.186 133 G C -1.055 173.674 174.900 -0.284 0.000 1.260 133 G CA -0.600 44.044 45.100 -0.760 0.000 1.020 133 G HN 0.798 nan 8.290 nan 0.000 0.470 134 R N -0.183 120.248 120.500 -0.115 0.000 2.641 134 R HA 0.597 4.926 4.340 -0.018 0.000 0.269 134 R C 1.181 177.558 176.300 0.129 0.000 1.074 134 R CA 0.086 56.194 56.100 0.012 0.000 1.133 134 R CB 1.550 31.853 30.300 0.004 0.000 1.029 134 R HN 0.895 nan 8.270 nan 0.000 0.488 135 V N 0.902 120.872 119.914 0.093 0.000 2.379 135 V HA -0.118 3.991 4.120 -0.018 0.000 0.245 135 V C -0.052 176.084 176.094 0.069 0.000 1.044 135 V CA 2.085 64.448 62.300 0.104 0.000 1.036 135 V CB -0.821 31.059 31.823 0.095 0.000 0.664 135 V HN 1.097 nan 8.190 nan 0.000 0.453 136 N N -1.319 117.400 118.700 0.032 0.000 3.106 136 N HA 0.194 4.923 4.740 -0.018 0.000 0.253 136 N C -0.365 175.127 175.510 -0.031 0.000 1.506 136 N CA 0.009 53.036 53.050 -0.039 0.000 0.876 136 N CB 0.239 38.641 38.487 -0.142 0.000 1.452 136 N HN 0.034 nan 8.380 nan 0.000 0.542 137 D N -1.598 118.761 120.400 -0.068 0.000 2.349 137 D HA 0.034 4.663 4.640 -0.018 0.000 0.224 137 D C -0.621 175.671 176.300 -0.012 0.000 1.029 137 D CA 0.523 54.504 54.000 -0.033 0.000 0.879 137 D CB -0.535 40.243 40.800 -0.036 0.000 0.906 137 D HN 0.645 nan 8.370 nan 0.000 0.528 138 N N -0.407 118.282 118.700 -0.019 0.000 2.785 138 N HA 0.173 4.902 4.740 -0.018 0.000 0.224 138 N C -2.425 173.090 175.510 0.007 0.000 1.448 138 N CA -0.965 52.090 53.050 0.007 0.000 0.748 138 N CB 1.323 39.795 38.487 -0.024 0.000 1.385 138 N HN -0.282 nan 8.380 nan 0.000 0.538 139 P HA -0.238 nan 4.420 nan 0.000 0.216 139 P C 1.002 178.292 177.300 -0.015 0.000 1.153 139 P CA 1.405 64.553 63.100 0.079 0.000 0.858 139 P CB 0.156 31.988 31.700 0.220 0.000 0.789 140 K N -1.521 118.788 120.400 -0.151 0.000 2.283 140 K HA -0.069 4.240 4.320 -0.018 0.000 0.202 140 K C 0.194 176.695 176.600 -0.164 0.000 1.048 140 K CA 1.235 57.337 56.287 -0.308 0.000 0.948 140 K CB -0.254 31.830 32.500 -0.693 0.000 0.742 140 K HN 0.036 nan 8.250 nan 0.000 0.458 141 D N 0.531 120.868 120.400 -0.105 0.000 2.402 141 D HA 0.253 4.882 4.640 -0.018 0.000 0.252 141 D C -2.311 173.965 176.300 -0.040 0.000 1.294 141 D CA -2.561 51.399 54.000 -0.066 0.000 0.948 141 D CB 2.058 42.820 40.800 -0.063 0.000 1.202 141 D HN -0.229 nan 8.370 nan 0.000 0.561 142 P HA -0.139 nan 4.420 nan 0.000 0.218 142 P C 1.384 178.687 177.300 0.004 0.000 1.148 142 P CA 1.073 64.172 63.100 -0.001 0.000 0.822 142 P CB 0.261 31.969 31.700 0.015 0.000 0.784 143 S N -0.812 114.887 115.700 -0.003 0.000 2.474 143 S HA -0.084 4.375 4.470 -0.018 0.000 0.235 143 S C 1.534 176.132 174.600 -0.004 0.000 0.997 143 S CA 0.961 59.162 58.200 0.001 0.000 0.949 143 S CB -0.769 62.430 63.200 -0.003 0.000 0.766 143 S HN 0.180 nan 8.310 nan 0.000 0.517 144 K N 0.823 121.214 120.400 -0.016 0.000 2.358 144 K HA 0.315 4.624 4.320 -0.018 0.000 0.200 144 K C -0.521 176.059 176.600 -0.033 0.000 1.030 144 K CA -0.158 56.117 56.287 -0.020 0.000 1.097 144 K CB 0.841 33.328 32.500 -0.021 0.000 0.862 144 K HN 0.212 nan 8.250 nan 0.000 0.534 145 V N 2.369 122.251 119.914 -0.053 0.000 2.572 145 V HA -0.025 4.084 4.120 -0.018 0.000 0.291 145 V C 0.936 176.972 176.094 -0.097 0.000 1.039 145 V CA 0.438 62.666 62.300 -0.121 0.000 1.055 145 V CB 1.308 32.984 31.823 -0.246 0.000 0.969 145 V HN 0.275 nan 8.190 nan 0.000 0.482 146 Q N 1.840 121.580 119.800 -0.100 0.000 2.211 146 Q HA 0.251 4.581 4.340 -0.018 0.000 0.242 146 Q C 0.443 176.418 176.000 -0.041 0.000 0.825 146 Q CA 0.221 55.999 55.803 -0.042 0.000 0.951 146 Q CB 1.444 30.170 28.738 -0.020 0.000 1.130 146 Q HN 0.674 nan 8.270 nan 0.000 0.496 147 S N 0.404 116.032 115.700 -0.120 0.000 2.619 147 S HA 0.374 4.833 4.470 -0.018 0.000 0.280 147 S C -1.265 173.224 174.600 -0.186 0.000 1.150 147 S CA -0.470 57.686 58.200 -0.073 0.000 0.978 147 S CB 0.587 63.767 63.200 -0.033 0.000 1.041 147 S HN 0.161 nan 8.310 nan 0.000 0.485 148 H N 4.273 123.341 119.070 -0.003 0.000 2.556 148 H HA 0.188 4.732 4.556 -0.020 0.000 0.240 148 H C -0.001 175.305 175.328 -0.037 0.000 1.543 148 H CA -0.199 55.846 56.048 -0.006 0.000 1.287 148 H CB 0.563 30.325 29.762 0.000 0.000 1.529 148 H HN 0.673 nan 8.280 nan 0.000 0.553 149 D N 1.010 121.416 120.400 0.011 0.000 2.116 149 D HA -0.195 4.434 4.640 -0.018 0.000 0.193 149 D C 2.160 178.288 176.300 -0.286 0.000 0.998 149 D CA 0.820 54.777 54.000 -0.072 0.000 0.836 149 D CB 0.320 41.144 40.800 0.040 0.000 0.951 149 D HN 0.293 nan 8.370 nan 0.000 0.449 150 L N 0.870 121.976 121.223 -0.196 0.000 2.017 150 L HA -0.132 4.197 4.340 -0.018 0.000 0.208 150 L C 2.001 178.770 176.870 -0.169 0.000 1.073 150 L CA 1.805 56.481 54.840 -0.273 0.000 0.745 150 L CB -0.605 41.449 42.059 -0.008 0.000 0.894 150 L HN 0.048 nan 8.230 nan 0.000 0.432 151 E N -0.615 119.581 120.200 -0.008 0.000 2.085 151 E HA -0.253 4.086 4.350 -0.018 0.000 0.194 151 E C 2.070 178.655 176.600 -0.024 0.000 0.994 151 E CA 1.221 57.654 56.400 0.055 0.000 0.801 151 E CB -0.166 29.594 29.700 0.099 0.000 0.743 151 E HN 0.617 nan 8.360 nan 0.000 0.453 152 A N 1.149 123.933 122.820 -0.059 0.000 1.902 152 A HA -0.123 4.186 4.320 -0.018 0.000 0.217 152 A C 2.373 179.871 177.584 -0.142 0.000 1.181 152 A CA 1.879 53.871 52.037 -0.075 0.000 0.623 152 A CB -0.721 18.244 19.000 -0.059 0.000 0.818 152 A HN 0.419 nan 8.150 nan 0.000 0.443 153 A N -0.109 122.543 122.820 -0.280 0.000 1.898 153 A HA -0.049 4.260 4.320 -0.018 0.000 0.216 153 A C 2.130 179.584 177.584 -0.216 0.000 1.181 153 A CA 1.452 53.301 52.037 -0.313 0.000 0.620 153 A CB -0.575 18.014 19.000 -0.686 0.000 0.819 153 A HN 0.492 nan 8.150 nan 0.000 0.442 154 I N -0.425 120.003 120.570 -0.237 0.000 2.142 154 I HA -0.223 3.936 4.170 -0.018 0.000 0.240 154 I C 2.499 178.484 176.117 -0.221 0.000 1.078 154 I CA 1.339 62.474 61.300 -0.275 0.000 1.343 154 I CB -0.385 37.359 38.000 -0.427 0.000 1.046 154 I HN 0.294 nan 8.210 nan 0.000 0.405 155 E N 0.916 121.036 120.200 -0.134 0.000 2.118 155 E HA -0.213 4.126 4.350 -0.018 0.000 0.195 155 E C 2.288 178.859 176.600 -0.049 0.000 0.992 155 E CA 1.457 57.826 56.400 -0.052 0.000 0.804 155 E CB -0.263 29.443 29.700 0.010 0.000 0.741 155 E HN 0.516 nan 8.360 nan 0.000 0.458 156 A N 1.194 123.977 122.820 -0.061 0.000 1.877 156 A HA -0.134 4.175 4.320 -0.018 0.000 0.216 156 A C 2.390 179.950 177.584 -0.041 0.000 1.186 156 A CA 1.077 53.089 52.037 -0.043 0.000 0.620 156 A CB -0.722 18.252 19.000 -0.044 0.000 0.822 156 A HN 0.185 nan 8.150 nan 0.000 0.443 157 L N -0.565 120.621 121.223 -0.061 0.000 2.083 157 L HA -0.158 4.171 4.340 -0.018 0.000 0.209 157 L C 2.456 179.300 176.870 -0.044 0.000 1.083 157 L CA 0.882 55.692 54.840 -0.050 0.000 0.752 157 L CB -0.528 41.492 42.059 -0.065 0.000 0.899 157 L HN 0.377 nan 8.230 nan 0.000 0.433 158 L N -0.577 120.610 121.223 -0.060 0.000 2.201 158 L HA -0.158 4.172 4.340 -0.018 0.000 0.212 158 L C 2.320 179.184 176.870 -0.009 0.000 1.105 158 L CA 1.063 55.882 54.840 -0.035 0.000 0.775 158 L CB -0.364 41.674 42.059 -0.035 0.000 0.913 158 L HN 0.239 nan 8.230 nan 0.000 0.440 159 R N -0.220 120.274 120.500 -0.010 0.000 2.317 159 R HA 0.135 4.464 4.340 -0.018 0.000 0.208 159 R C 1.226 177.526 176.300 -0.001 0.000 0.914 159 R CA 0.567 56.667 56.100 -0.001 0.000 1.060 159 R CB 0.333 30.633 30.300 0.000 0.000 1.015 159 R HN 0.406 nan 8.270 nan 0.000 0.498 160 G N 1.593 110.390 108.800 -0.004 0.000 2.148 160 G HA2 -0.297 3.652 3.960 -0.018 0.000 0.254 160 G HA3 -0.297 3.652 3.960 -0.018 0.000 0.254 160 G C -0.126 174.774 174.900 -0.000 0.000 0.981 160 G CA 0.172 45.273 45.100 0.000 0.000 0.670 160 G HN 0.393 nan 8.290 nan 0.000 0.528 161 E N -0.272 119.925 120.200 -0.004 0.000 2.250 161 E HA 0.516 4.855 4.350 -0.018 0.000 0.265 161 E C -0.094 176.505 176.600 -0.003 0.000 1.033 161 E CA -0.796 55.603 56.400 -0.003 0.000 0.888 161 E CB 0.879 30.576 29.700 -0.004 0.000 1.151 161 E HN 0.186 nan 8.360 nan 0.000 0.412 162 E N 1.767 121.968 120.200 0.002 0.000 2.259 162 E HA 0.188 4.527 4.350 -0.018 0.000 0.281 162 E C -2.391 174.213 176.600 0.006 0.000 1.027 162 E CA -1.798 54.605 56.400 0.007 0.000 0.838 162 E CB 0.698 30.404 29.700 0.010 0.000 1.066 162 E HN 0.086 nan 8.360 nan 0.000 0.401 163 P HA 0.142 nan 4.420 nan 0.000 0.271 163 P C -2.490 174.829 177.300 0.032 0.000 1.233 163 P CA -0.944 62.163 63.100 0.013 0.000 0.789 163 P CB -0.084 31.643 31.700 0.044 0.000 0.951 164 P HA -0.038 nan 4.420 nan 0.000 0.261 164 P C 0.743 178.070 177.300 0.045 0.000 1.165 164 P CA 0.665 63.787 63.100 0.035 0.000 0.759 164 P CB 0.133 31.857 31.700 0.039 0.000 0.772 165 L N 2.033 123.272 121.223 0.026 0.000 2.131 165 L HA -0.109 4.220 4.340 -0.018 0.000 0.210 165 L C 1.448 178.327 176.870 0.014 0.000 1.092 165 L CA 1.091 55.942 54.840 0.019 0.000 0.759 165 L CB -0.490 41.575 42.059 0.011 0.000 0.903 165 L HN 0.394 nan 8.230 nan 0.000 0.435 166 K N 2.059 122.468 120.400 0.015 0.000 2.378 166 K HA 0.002 4.311 4.320 -0.018 0.000 0.288 166 K C 0.178 176.780 176.600 0.003 0.000 1.057 166 K CA -0.091 56.199 56.287 0.005 0.000 0.971 166 K CB 0.475 32.978 32.500 0.006 0.000 0.975 166 K HN 0.026 nan 8.250 nan 0.000 0.475 167 E N 2.903 123.089 120.200 -0.023 0.000 2.414 167 E HA 0.035 4.374 4.350 -0.018 0.000 0.263 167 E C -1.152 175.408 176.600 -0.065 0.000 1.000 167 E CA -0.132 56.231 56.400 -0.062 0.000 0.914 167 E CB 0.660 30.307 29.700 -0.088 0.000 0.948 167 E HN 0.617 nan 8.360 nan 0.000 0.444 168 A N 6.659 129.422 122.820 -0.094 0.000 2.842 168 A HA 0.358 4.667 4.320 -0.018 0.000 0.339 168 A C -2.429 175.047 177.584 -0.181 0.000 1.177 168 A CA -1.501 50.493 52.037 -0.072 0.000 0.797 168 A CB 0.515 19.538 19.000 0.039 0.000 1.094 168 A HN 0.493 nan 8.150 nan 0.000 0.474 169 P HA 0.183 nan 4.420 nan 0.000 0.269 169 P C 0.413 177.573 177.300 -0.232 0.000 1.217 169 P CA 0.212 63.141 63.100 -0.286 0.000 0.783 169 P CB 0.707 32.288 31.700 -0.198 0.000 0.898 170 A N 2.797 125.449 122.820 -0.280 0.000 2.561 170 A HA 0.185 4.494 4.320 -0.018 0.000 0.234 170 A C 0.453 177.954 177.584 -0.140 0.000 1.055 170 A CA 0.238 52.165 52.037 -0.184 0.000 0.756 170 A CB -0.779 18.124 19.000 -0.162 0.000 0.986 170 A HN 0.477 nan 8.150 nan 0.000 0.505 171 I N 2.060 122.558 120.570 -0.119 0.000 2.410 171 I HA 0.637 4.796 4.170 -0.018 0.000 0.286 171 I C 0.635 176.562 176.117 -0.316 0.000 1.009 171 I CA 0.172 61.375 61.300 -0.162 0.000 1.111 171 I CB 1.703 39.677 38.000 -0.044 0.000 1.262 171 I HN 0.948 nan 8.210 nan 0.000 0.443 172 G N 4.248 112.665 108.800 -0.639 0.000 2.315 172 G HA2 0.190 4.139 3.960 -0.018 0.000 0.294 172 G HA3 0.190 4.139 3.960 -0.018 0.000 0.294 172 G C -1.284 173.191 174.900 -0.708 0.000 1.300 172 G CA -0.748 43.753 45.100 -0.998 0.000 0.843 172 G HN 0.546 nan 8.290 nan 0.000 0.527 173 c N 1.136 119.478 118.600 -0.431 0.000 2.676 173 c HA 0.558 5.117 4.570 -0.018 0.000 0.416 173 c C 1.684 175.690 174.090 -0.140 0.000 1.299 173 c CA 0.347 56.572 56.329 -0.174 0.000 2.048 173 c CB -0.122 42.352 42.510 -0.061 0.000 2.713 173 c HN 1.004 nan 8.230 nan 0.000 0.624 174 T N 0.699 115.202 114.554 -0.084 0.000 2.918 174 T HA 0.406 4.745 4.350 -0.018 0.000 0.302 174 T C -0.092 174.515 174.700 -0.155 0.000 1.045 174 T CA -0.508 61.553 62.100 -0.065 0.000 1.114 174 T CB 0.266 69.138 68.868 0.007 0.000 0.965 174 T HN 0.467 nan 8.240 nan 0.000 0.540 175 I N 2.231 122.652 120.570 -0.247 0.000 2.752 175 I HA 0.063 4.223 4.170 -0.018 0.000 0.287 175 I C 0.814 176.504 176.117 -0.712 0.000 1.188 175 I CA -0.223 60.753 61.300 -0.540 0.000 1.427 175 I CB 0.486 37.967 38.000 -0.865 0.000 1.365 175 I HN 0.448 nan 8.210 nan 0.000 0.585 176 K N 6.786 126.829 120.400 -0.595 0.000 2.206 176 K HA 0.158 4.468 4.320 -0.018 0.000 0.268 176 K C -1.090 175.311 176.600 -0.331 0.000 1.111 176 K CA -0.142 55.888 56.287 -0.429 0.000 0.955 176 K CB -0.187 31.988 32.500 -0.542 0.000 1.406 176 K HN 0.351 nan 8.250 nan 0.000 0.427 177 W N 2.283 123.573 121.300 -0.016 0.000 2.190 177 W HA 0.162 4.812 4.660 -0.016 0.000 0.330 177 W C 1.093 177.612 176.519 0.000 0.000 1.299 177 W CA -0.572 56.767 57.345 -0.011 0.000 1.215 177 W CB 0.412 29.852 29.460 -0.035 0.000 1.147 177 W HN 0.199 nan 8.180 nan 0.000 0.563 178 R N 2.817 123.467 120.500 0.250 0.000 2.641 178 R HA 0.141 4.470 4.340 -0.018 0.000 0.269 178 R C -2.132 174.238 176.300 0.116 0.000 1.074 178 R CA -1.634 54.542 56.100 0.127 0.000 1.133 178 R CB -0.451 29.898 30.300 0.082 0.000 1.029 178 R HN 0.044 nan 8.270 nan 0.000 0.488 179 P HA -0.101 nan 4.420 nan 0.000 0.258 179 P C 0.440 177.757 177.300 0.029 0.000 1.172 179 P CA 1.422 64.548 63.100 0.043 0.000 0.762 179 P CB 0.383 32.097 31.700 0.022 0.000 0.764 180 G N 3.644 112.452 108.800 0.013 0.000 2.199 180 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.254 180 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.254 180 G C 1.034 175.910 174.900 -0.040 0.000 0.982 180 G CA -0.106 44.985 45.100 -0.015 0.000 0.632 180 G HN 0.479 nan 8.290 nan 0.000 0.529 181 N N 0.973 119.666 118.700 -0.012 0.000 2.280 181 N HA 0.210 4.939 4.740 -0.018 0.000 0.192 181 N C 0.298 175.618 175.510 -0.317 0.000 1.109 181 N CA 0.328 53.341 53.050 -0.061 0.000 0.855 181 N CB 0.178 38.741 38.487 0.126 0.000 0.974 181 N HN 0.591 nan 8.380 nan 0.000 0.482 182 E N 1.927 121.961 120.200 -0.277 0.000 2.493 182 E HA 0.044 4.383 4.350 -0.018 0.000 0.255 182 E C -2.124 174.074 176.600 -0.671 0.000 0.999 182 E CA -0.971 55.118 56.400 -0.517 0.000 0.934 182 E CB 0.213 29.791 29.700 -0.204 0.000 0.940 182 E HN 0.226 nan 8.360 nan 0.000 0.473 183 P HA 0.022 nan 4.420 nan 0.000 0.276 183 P C -0.863 176.078 177.300 -0.600 0.000 1.243 183 P CA -0.128 62.364 63.100 -1.013 0.000 0.768 183 P CB 0.678 31.261 31.700 -1.861 0.000 0.856 184 E N 2.084 122.054 120.200 -0.384 0.000 1.861 184 E HA 0.200 4.539 4.350 -0.018 0.000 0.263 184 E C -0.202 176.310 176.600 -0.147 0.000 1.137 184 E CA -0.580 55.693 56.400 -0.212 0.000 0.944 184 E CB 0.314 29.931 29.700 -0.140 0.000 1.092 184 E HN 0.245 nan 8.360 nan 0.000 0.420 185 V N 4.218 124.049 119.914 -0.137 0.000 2.521 185 V HA 0.140 4.249 4.120 -0.018 0.000 0.286 185 V C 0.414 176.505 176.094 -0.005 0.000 1.034 185 V CA -0.088 62.198 62.300 -0.024 0.000 1.045 185 V CB 0.328 32.156 31.823 0.007 0.000 0.974 185 V HN 0.512 nan 8.190 nan 0.000 0.480 186 R N 4.612 125.124 120.500 0.020 0.000 2.532 186 R HA 0.399 4.728 4.340 -0.018 0.000 0.297 186 R C 0.615 176.927 176.300 0.019 0.000 0.984 186 R CA -0.662 55.444 56.100 0.010 0.000 0.884 186 R CB 1.763 32.064 30.300 0.002 0.000 1.182 186 R HN 0.818 nan 8.270 nan 0.000 0.442 187 I N -1.636 118.942 120.570 0.014 0.000 3.001 187 I HA 0.252 4.411 4.170 -0.018 0.000 0.268 187 I C 0.631 176.753 176.117 0.008 0.000 1.267 187 I CA 0.529 61.837 61.300 0.013 0.000 1.472 187 I CB 0.242 38.248 38.000 0.009 0.000 1.089 187 I HN 0.526 nan 8.210 nan 0.000 0.468 188 G N 0.000 108.803 108.800 0.005 0.000 5.446 188 G HA2 0.000 3.949 3.960 -0.018 0.000 0.244 188 G HA3 0.000 3.949 3.960 -0.018 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