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 2vwi_1_C DATA FIRST_RESID 9 DATA SEQUENCE PWSINRDDYE LQEVIGSGAT AVVQAAYCAP KKEKVAIKRI NLEKCQTSMD DATA SEQUENCE ELLKEIQAMS QCHHPNIVSY YTSFVVKDEL WLVMKLLSGG SVLDIIKHIV DATA SEQUENCE AKGEHKSGVL DESTIATILR EVLEGLEYLH KNGQIHRDVK AGNILLGEDG DATA SEQUENCE SVQIADFGVS AFLATGGDIT RNKXXXXXVG TPCWMAPEVM EQVRGYDFKA DATA SEQUENCE DIWSFGITAI ELATGAAPYH KYPPMKVLML TLQNDPPSLE TXXXXXXXXK DATA SEQUENCE KYGKSFRKMI SLCLQKDPEK RPTAAELLRH KFFQ 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.278 177.300 -0.036 0.000 1.155 9 P CA 0.000 63.105 63.100 0.008 0.000 0.800 9 P CB 0.000 31.662 31.700 -0.064 0.000 0.726 10 W N 1.957 123.252 121.300 -0.008 0.000 2.251 10 W HA 0.422 5.082 4.660 -0.000 0.000 0.327 10 W C 1.150 177.698 176.519 0.048 0.000 1.361 10 W CA 0.534 57.882 57.345 0.006 0.000 1.234 10 W CB 0.725 30.215 29.460 0.049 0.000 1.212 10 W HN -0.124 nan 8.180 nan 0.000 0.557 11 S N 4.489 120.324 115.700 0.226 0.000 2.549 11 S HA 0.081 4.551 4.470 -0.000 0.000 0.286 11 S C 0.683 175.397 174.600 0.190 0.000 1.314 11 S CA -0.386 57.888 58.200 0.123 0.000 1.062 11 S CB 0.072 63.250 63.200 -0.038 0.000 0.865 11 S HN 0.470 nan 8.310 nan 0.000 0.498 12 I N 1.765 122.283 120.570 -0.086 0.000 3.974 12 I HA 0.432 4.602 4.170 -0.000 0.000 0.334 12 I C 0.283 175.926 176.117 -0.791 0.000 1.437 12 I CA -0.606 60.365 61.300 -0.549 0.000 1.113 12 I CB -0.046 37.838 38.000 -0.194 0.000 1.063 12 I HN 0.331 nan 8.210 nan 0.000 0.400 13 N N 2.918 121.393 118.700 -0.377 0.000 2.408 13 N HA 0.109 4.849 4.740 -0.000 0.000 0.257 13 N C 1.104 176.533 175.510 -0.136 0.000 1.064 13 N CA 0.022 52.922 53.050 -0.249 0.000 0.952 13 N CB 0.966 39.386 38.487 -0.111 0.000 1.093 13 N HN 0.245 nan 8.380 nan 0.000 0.490 14 R N 2.893 123.296 120.500 -0.161 0.000 2.127 14 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 14 R C -0.195 176.253 176.300 0.246 0.000 1.134 14 R CA 1.287 57.451 56.100 0.107 0.000 0.975 14 R CB 0.031 30.313 30.300 -0.030 0.000 0.865 14 R HN 0.617 nan 8.270 nan 0.000 0.447 15 D N 0.557 121.027 120.400 0.116 0.000 2.352 15 D HA -0.060 4.580 4.640 -0.000 0.000 0.232 15 D C 0.239 176.595 176.300 0.093 0.000 1.055 15 D CA 0.513 54.579 54.000 0.110 0.000 0.891 15 D CB 0.106 40.936 40.800 0.050 0.000 0.897 15 D HN 0.218 nan 8.370 nan 0.000 0.529 16 D N -0.798 119.656 120.400 0.091 0.000 2.349 16 D HA -0.003 4.637 4.640 -0.000 0.000 0.214 16 D C -0.238 175.959 176.300 -0.172 0.000 1.063 16 D CA 0.144 54.095 54.000 -0.083 0.000 0.847 16 D CB 0.347 41.012 40.800 -0.225 0.000 0.933 16 D HN 0.261 nan 8.370 nan 0.000 0.513 17 Y N 0.995 121.401 120.300 0.176 0.000 2.328 17 Y HA 0.242 4.792 4.550 -0.000 0.000 0.336 17 Y C 0.430 176.471 175.900 0.235 0.000 0.960 17 Y CA -0.917 57.325 58.100 0.237 0.000 1.134 17 Y CB 1.501 40.184 38.460 0.371 0.000 1.166 17 Y HN -0.277 nan 8.280 nan 0.000 0.464 18 E N 4.978 125.380 120.200 0.337 0.000 2.089 18 E HA 0.268 4.618 4.350 -0.000 0.000 0.284 18 E C -1.034 175.715 176.600 0.247 0.000 1.023 18 E CA -0.418 56.142 56.400 0.268 0.000 0.819 18 E CB 0.577 30.418 29.700 0.235 0.000 1.076 18 E HN 0.702 nan 8.360 nan 0.000 0.396 19 L N 4.508 125.856 121.223 0.209 0.000 2.455 19 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 19 L C 0.744 177.671 176.870 0.095 0.000 1.174 19 L CA 0.518 55.435 54.840 0.128 0.000 0.869 19 L CB 0.620 42.738 42.059 0.098 0.000 1.130 19 L HN 0.690 nan 8.230 nan 0.000 0.474 20 Q N 1.897 121.739 119.800 0.070 0.000 3.138 20 Q HA 0.240 4.580 4.340 -0.000 0.000 0.205 20 Q C -0.501 175.514 176.000 0.025 0.000 1.131 20 Q CA -0.894 54.942 55.803 0.054 0.000 0.558 20 Q CB 0.473 29.253 28.738 0.070 0.000 4.484 20 Q HN 0.585 nan 8.270 nan 0.000 0.324 21 E N 1.269 121.481 120.200 0.021 0.000 2.413 21 E HA 0.047 4.397 4.350 -0.000 0.000 0.263 21 E C -0.644 175.951 176.600 -0.009 0.000 1.015 21 E CA -0.006 56.398 56.400 0.007 0.000 0.916 21 E CB 0.463 30.168 29.700 0.008 0.000 0.947 21 E HN 0.164 nan 8.360 nan 0.000 0.440 22 V N 5.218 125.122 119.914 -0.016 0.000 2.470 22 V HA 0.009 4.129 4.120 -0.000 0.000 0.276 22 V C 1.489 177.569 176.094 -0.023 0.000 1.040 22 V CA -0.005 62.277 62.300 -0.030 0.000 1.008 22 V CB 0.263 32.069 31.823 -0.028 0.000 0.990 22 V HN 0.669 nan 8.190 nan 0.000 0.477 23 I N 3.481 124.034 120.570 -0.029 0.000 2.429 23 I HA 0.234 4.404 4.170 -0.000 0.000 0.247 23 I C 1.283 177.388 176.117 -0.020 0.000 1.099 23 I CA 1.047 62.335 61.300 -0.020 0.000 1.422 23 I CB 0.001 37.990 38.000 -0.019 0.000 1.112 23 I HN 0.712 nan 8.210 nan 0.000 0.430 24 G N -0.562 108.222 108.800 -0.026 0.000 2.620 24 G HA2 0.523 4.483 3.960 -0.000 0.000 0.301 24 G HA3 0.523 4.483 3.960 -0.000 0.000 0.301 24 G C -1.261 173.624 174.900 -0.025 0.000 1.347 24 G CA -0.233 44.855 45.100 -0.021 0.000 0.971 24 G HN -0.091 nan 8.290 nan 0.000 0.488 25 S N 0.273 115.963 115.700 -0.016 0.000 2.461 25 S HA 0.653 5.123 4.470 -0.000 0.000 0.216 25 S C 0.426 175.023 174.600 -0.006 0.000 1.201 25 S CA 0.067 58.258 58.200 -0.015 0.000 1.171 25 S CB 0.047 63.239 63.200 -0.012 0.000 1.169 25 S HN 1.197 nan 8.310 nan 0.000 0.456 26 G N 1.796 110.593 108.800 -0.005 0.000 2.795 26 G HA2 0.678 4.638 3.960 -0.000 0.000 0.267 26 G HA3 0.678 4.638 3.960 -0.000 0.000 0.267 26 G C 1.001 175.903 174.900 0.004 0.000 1.362 26 G CA -0.094 45.007 45.100 0.002 0.000 1.048 26 G HN 0.809 nan 8.290 nan 0.000 0.547 27 A N -1.473 121.352 122.820 0.008 0.000 1.898 27 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 27 A C 2.359 179.950 177.584 0.011 0.000 1.183 27 A CA 2.550 54.592 52.037 0.010 0.000 0.622 27 A CB -0.842 18.164 19.000 0.011 0.000 0.824 27 A HN 0.697 nan 8.150 nan 0.000 0.444 28 T N -1.611 112.950 114.554 0.011 0.000 3.009 28 T HA 0.457 4.807 4.350 -0.000 0.000 0.258 28 T C 0.517 175.222 174.700 0.008 0.000 1.063 28 T CA 1.274 63.381 62.100 0.013 0.000 1.139 28 T CB -0.295 68.583 68.868 0.016 0.000 0.890 28 T HN 0.738 nan 8.240 nan 0.000 0.471 29 A N 0.319 123.139 122.820 -0.000 0.000 2.515 29 A HA 0.726 5.046 4.320 -0.000 0.000 0.298 29 A C -1.302 176.265 177.584 -0.028 0.000 1.059 29 A CA -0.637 51.391 52.037 -0.015 0.000 0.698 29 A CB 2.015 21.005 19.000 -0.016 0.000 1.289 29 A HN 0.340 nan 8.150 nan 0.000 0.404 30 V N 2.638 122.520 119.914 -0.053 0.000 2.448 30 V HA 0.653 4.773 4.120 -0.000 0.000 0.295 30 V C -1.002 175.025 176.094 -0.111 0.000 1.025 30 V CA -0.412 61.846 62.300 -0.071 0.000 0.859 30 V CB 1.503 33.283 31.823 -0.073 0.000 0.988 30 V HN 0.775 nan 8.190 nan 0.000 0.431 31 V N 7.240 127.100 119.914 -0.089 0.000 2.350 31 V HA 0.504 4.624 4.120 -0.000 0.000 0.276 31 V C -0.086 175.944 176.094 -0.106 0.000 1.028 31 V CA -0.254 61.985 62.300 -0.102 0.000 0.860 31 V CB 1.245 33.031 31.823 -0.061 0.000 0.990 31 V HN 0.983 nan 8.190 nan 0.000 0.453 32 Q N 3.212 122.921 119.800 -0.151 0.000 2.337 32 Q HA 0.743 5.083 4.340 -0.000 0.000 0.270 32 Q C -0.367 175.574 176.000 -0.098 0.000 1.043 32 Q CA -0.621 55.102 55.803 -0.132 0.000 0.794 32 Q CB 2.097 30.717 28.738 -0.196 0.000 1.281 32 Q HN 0.889 nan 8.270 nan 0.000 0.446 33 A N 2.123 124.922 122.820 -0.035 0.000 2.407 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.248 33 A C -0.668 176.945 177.584 0.049 0.000 1.082 33 A CA 0.455 52.503 52.037 0.018 0.000 0.785 33 A CB 0.449 19.474 19.000 0.040 0.000 1.020 33 A HN 0.773 nan 8.150 nan 0.000 0.489 34 A N 0.864 123.755 122.820 0.119 0.000 2.547 34 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 34 A C -1.389 176.371 177.584 0.293 0.000 1.056 34 A CA -0.442 51.719 52.037 0.205 0.000 0.688 34 A CB 0.736 19.870 19.000 0.224 0.000 1.282 34 A HN 1.223 nan 8.150 nan 0.000 0.400 35 Y N 1.589 121.991 120.300 0.170 0.000 2.350 35 Y HA 0.456 5.006 4.550 -0.000 0.000 0.340 35 Y C 0.196 176.169 175.900 0.122 0.000 1.006 35 Y CA -0.541 57.639 58.100 0.134 0.000 1.166 35 Y CB 1.049 39.555 38.460 0.077 0.000 1.168 35 Y HN 0.871 nan 8.280 nan 0.000 0.502 36 C N 7.361 126.431 119.300 -0.384 0.000 2.246 36 C HA 0.644 5.103 4.460 -0.000 0.000 0.329 36 C C 1.393 175.922 174.990 -0.769 0.000 1.221 36 C CA 0.061 58.772 59.018 -0.512 0.000 1.697 36 C CB -1.400 26.193 27.740 -0.245 0.000 2.312 36 C HN 1.088 nan 8.230 nan 0.000 0.509 37 A N 7.306 129.816 122.820 -0.518 0.000 1.877 37 A HA 0.049 4.369 4.320 -0.000 0.000 0.216 37 A C -0.175 177.227 177.584 -0.304 0.000 1.186 37 A CA 1.567 53.420 52.037 -0.307 0.000 0.620 37 A CB -1.590 17.388 19.000 -0.037 0.000 0.822 37 A HN 0.722 nan 8.150 nan 0.000 0.443 38 P HA -0.125 nan 4.420 nan 0.000 0.218 38 P C 1.035 178.096 177.300 -0.399 0.000 1.148 38 P CA 1.144 64.052 63.100 -0.320 0.000 0.822 38 P CB 0.051 31.548 31.700 -0.337 0.000 0.784 39 K N -0.963 119.106 120.400 -0.551 0.000 2.404 39 K HA 0.109 4.429 4.320 -0.000 0.000 0.194 39 K C 0.334 176.691 176.600 -0.404 0.000 1.023 39 K CA -0.027 55.891 56.287 -0.613 0.000 1.094 39 K CB 0.030 31.858 32.500 -1.120 0.000 0.841 39 K HN 0.107 nan 8.250 nan 0.000 0.523 40 K N 1.614 121.781 120.400 -0.388 0.000 3.071 40 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 40 K C -0.320 176.159 176.600 -0.202 0.000 0.977 40 K CA 0.713 56.846 56.287 -0.257 0.000 0.721 40 K CB -1.026 31.447 32.500 -0.044 0.000 1.293 40 K HN 0.309 nan 8.250 nan 0.000 0.475 41 E N 0.977 120.947 120.200 -0.383 0.000 2.275 41 E HA 0.213 4.563 4.350 -0.000 0.000 0.270 41 E C -1.156 175.428 176.600 -0.026 0.000 0.882 41 E CA -0.870 55.484 56.400 -0.077 0.000 0.758 41 E CB 1.402 31.128 29.700 0.044 0.000 1.195 41 E HN 0.139 nan 8.360 nan 0.000 0.419 42 K N 4.178 124.688 120.400 0.184 0.000 2.310 42 K HA 0.218 4.538 4.320 -0.000 0.000 0.290 42 K C -0.354 176.370 176.600 0.208 0.000 1.077 42 K CA -0.381 56.053 56.287 0.244 0.000 0.922 42 K CB 0.411 33.061 32.500 0.250 0.000 1.057 42 K HN 0.360 nan 8.250 nan 0.000 0.479 43 V N 0.646 120.692 119.914 0.220 0.000 3.103 43 V HA 0.832 4.952 4.120 -0.000 0.000 0.318 43 V C -0.472 175.697 176.094 0.126 0.000 1.114 43 V CA -1.133 61.296 62.300 0.215 0.000 1.020 43 V CB 1.529 33.527 31.823 0.291 0.000 1.085 43 V HN 0.751 nan 8.190 nan 0.000 0.446 44 A N 2.688 125.548 122.820 0.067 0.000 2.292 44 A HA 0.850 5.170 4.320 -0.000 0.000 0.319 44 A C -0.445 177.101 177.584 -0.063 0.000 1.206 44 A CA -0.622 51.412 52.037 -0.005 0.000 0.835 44 A CB 0.168 19.159 19.000 -0.015 0.000 1.164 44 A HN 0.846 nan 8.150 nan 0.000 0.505 45 I N 2.337 122.827 120.570 -0.134 0.000 2.382 45 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 45 I C 0.111 176.065 176.117 -0.271 0.000 1.002 45 I CA -0.480 60.671 61.300 -0.248 0.000 1.135 45 I CB 1.816 39.556 38.000 -0.434 0.000 1.288 45 I HN 0.694 nan 8.210 nan 0.000 0.448 46 K N 7.405 127.683 120.400 -0.203 0.000 2.285 46 K HA 0.421 4.741 4.320 -0.000 0.000 0.286 46 K C -0.571 175.904 176.600 -0.207 0.000 1.072 46 K CA -0.499 55.688 56.287 -0.167 0.000 0.913 46 K CB 0.667 33.118 32.500 -0.083 0.000 1.067 46 K HN 0.544 nan 8.250 nan 0.000 0.479 47 R N 4.816 125.170 120.500 -0.243 0.000 2.255 47 R HA 0.413 4.753 4.340 -0.000 0.000 0.326 47 R C -0.551 175.727 176.300 -0.037 0.000 0.986 47 R CA -0.486 55.495 56.100 -0.197 0.000 0.847 47 R CB 1.024 31.115 30.300 -0.349 0.000 1.111 47 R HN 0.524 nan 8.270 nan 0.000 0.452 48 I N 2.199 122.793 120.570 0.039 0.000 2.410 48 I HA 0.155 4.325 4.170 -0.000 0.000 0.286 48 I C -0.209 175.945 176.117 0.061 0.000 1.009 48 I CA -0.837 60.485 61.300 0.037 0.000 1.111 48 I CB 1.721 39.734 38.000 0.023 0.000 1.262 48 I HN 0.492 nan 8.210 nan 0.000 0.443 49 N N 6.663 125.394 118.700 0.052 0.000 2.416 49 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 49 N C 0.823 176.356 175.510 0.039 0.000 1.195 49 N CA 0.176 53.256 53.050 0.051 0.000 0.943 49 N CB 1.055 39.568 38.487 0.044 0.000 1.115 49 N HN 0.625 nan 8.380 nan 0.000 0.481 50 L N 3.486 124.731 121.223 0.036 0.000 2.046 50 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 50 L C 2.670 179.557 176.870 0.027 0.000 1.077 50 L CA 1.868 56.725 54.840 0.029 0.000 0.747 50 L CB -0.575 41.496 42.059 0.021 0.000 0.896 50 L HN 0.617 nan 8.230 nan 0.000 0.432 51 E N 0.918 121.133 120.200 0.025 0.000 2.106 51 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 51 E C 2.412 179.025 176.600 0.022 0.000 0.984 51 E CA 1.753 58.166 56.400 0.022 0.000 0.806 51 E CB -0.787 28.925 29.700 0.020 0.000 0.750 51 E HN 0.550 nan 8.360 nan 0.000 0.458 52 K N -0.247 120.168 120.400 0.024 0.000 2.097 52 K HA 0.010 4.330 4.320 -0.000 0.000 0.205 52 K C 2.145 178.758 176.600 0.022 0.000 1.050 52 K CA 1.289 57.589 56.287 0.022 0.000 0.938 52 K CB -1.304 31.210 32.500 0.023 0.000 0.718 52 K HN 0.565 nan 8.250 nan 0.000 0.442 53 C N 0.358 119.674 119.300 0.027 0.000 2.578 53 C HA 0.237 4.697 4.460 -0.000 0.000 0.285 53 C C 0.882 175.893 174.990 0.034 0.000 1.297 53 C CA -0.139 58.898 59.018 0.031 0.000 1.690 53 C CB -1.256 26.507 27.740 0.039 0.000 1.773 53 C HN 0.776 nan 8.230 nan 0.000 0.594 54 Q N 1.045 120.862 119.800 0.029 0.000 2.443 54 Q HA -0.212 4.128 4.340 -0.000 0.000 0.337 54 Q C -0.036 175.989 176.000 0.041 0.000 1.401 54 Q CA 1.212 57.032 55.803 0.028 0.000 0.943 54 Q CB -1.257 27.493 28.738 0.021 0.000 1.177 54 Q HN 0.674 nan 8.270 nan 0.000 0.394 55 T N -1.192 113.388 114.554 0.044 0.000 2.841 55 T HA 0.868 5.218 4.350 -0.000 0.000 0.296 55 T C -1.180 173.539 174.700 0.031 0.000 1.166 55 T CA 0.122 62.255 62.100 0.055 0.000 1.007 55 T CB 1.452 70.370 68.868 0.083 0.000 1.253 55 T HN 0.575 nan 8.240 nan 0.000 0.511 56 S N 1.617 117.329 115.700 0.020 0.000 2.618 56 S HA 0.484 4.954 4.470 -0.000 0.000 0.277 56 S C 1.019 175.607 174.600 -0.022 0.000 1.138 56 S CA -0.951 57.250 58.200 0.002 0.000 0.844 56 S CB 1.404 64.606 63.200 0.004 0.000 1.127 56 S HN 0.567 nan 8.310 nan 0.000 0.474 57 M N 1.238 120.825 119.600 -0.022 0.000 2.159 57 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 57 M C 1.516 177.786 176.300 -0.050 0.000 1.063 57 M CA 1.703 56.982 55.300 -0.035 0.000 1.110 57 M CB -1.700 30.890 32.600 -0.017 0.000 1.374 57 M HN 0.976 nan 8.290 nan 0.000 0.411 58 D N 0.154 120.533 120.400 -0.036 0.000 2.178 58 D HA -0.185 4.455 4.640 -0.000 0.000 0.202 58 D C 1.984 178.248 176.300 -0.059 0.000 0.974 58 D CA 1.136 55.113 54.000 -0.038 0.000 0.841 58 D CB 0.126 40.914 40.800 -0.020 0.000 0.953 58 D HN 0.465 nan 8.370 nan 0.000 0.478 59 E N -0.583 119.583 120.200 -0.057 0.000 2.208 59 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 59 E C 1.457 177.920 176.600 -0.229 0.000 0.988 59 E CA 0.563 56.921 56.400 -0.070 0.000 0.828 59 E CB 0.084 29.788 29.700 0.007 0.000 0.763 59 E HN 0.369 nan 8.360 nan 0.000 0.478 60 L N 0.756 121.833 121.223 -0.242 0.000 2.667 60 L HA 0.127 4.467 4.340 -0.000 0.000 0.232 60 L C 1.877 178.576 176.870 -0.286 0.000 1.138 60 L CA -0.314 54.301 54.840 -0.376 0.000 0.921 60 L CB 0.123 42.016 42.059 -0.277 0.000 1.180 60 L HN 0.168 nan 8.230 nan 0.000 0.487 61 L N 0.994 122.101 121.223 -0.194 0.000 1.971 61 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 61 L C 2.743 179.523 176.870 -0.149 0.000 1.072 61 L CA 2.119 56.880 54.840 -0.132 0.000 0.758 61 L CB -0.329 41.678 42.059 -0.085 0.000 0.889 61 L HN 0.422 nan 8.230 nan 0.000 0.433 62 K N -1.181 119.119 120.400 -0.166 0.000 2.288 62 K HA -0.127 4.193 4.320 -0.000 0.000 0.201 62 K C 1.671 178.147 176.600 -0.208 0.000 1.048 62 K CA 0.914 57.113 56.287 -0.148 0.000 0.956 62 K CB -0.124 32.308 32.500 -0.113 0.000 0.746 62 K HN 0.238 nan 8.250 nan 0.000 0.461 63 E N 1.570 121.581 120.200 -0.316 0.000 2.047 63 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 63 E C 2.117 178.491 176.600 -0.376 0.000 0.987 63 E CA 1.037 57.195 56.400 -0.403 0.000 0.799 63 E CB -0.241 29.125 29.700 -0.556 0.000 0.752 63 E HN 0.412 nan 8.360 nan 0.000 0.449 64 I N 1.100 121.487 120.570 -0.304 0.000 2.286 64 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 64 I C 2.792 178.781 176.117 -0.213 0.000 1.115 64 I CA 1.146 62.284 61.300 -0.269 0.000 1.392 64 I CB -0.194 37.725 38.000 -0.136 0.000 1.065 64 I HN 0.117 nan 8.210 nan 0.000 0.418 65 Q N 0.819 120.538 119.800 -0.134 0.000 2.084 65 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 65 Q C 2.346 178.310 176.000 -0.060 0.000 0.978 65 Q CA 1.894 57.661 55.803 -0.060 0.000 0.844 65 Q CB -0.119 28.595 28.738 -0.040 0.000 0.898 65 Q HN 0.550 nan 8.270 nan 0.000 0.426 66 A N 0.364 123.126 122.820 -0.097 0.000 1.902 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 66 A C 2.022 179.629 177.584 0.039 0.000 1.181 66 A CA 1.666 53.694 52.037 -0.015 0.000 0.623 66 A CB -0.546 18.436 19.000 -0.030 0.000 0.818 66 A HN 0.474 nan 8.150 nan 0.000 0.443 67 M N -0.251 119.237 119.600 -0.186 0.000 2.159 67 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 67 M C 2.131 178.273 176.300 -0.265 0.000 1.063 67 M CA 1.636 56.746 55.300 -0.316 0.000 1.110 67 M CB -0.241 31.826 32.600 -0.889 0.000 1.374 67 M HN 0.349 nan 8.290 nan 0.000 0.411 68 S N -0.149 115.482 115.700 -0.115 0.000 2.481 68 S HA -0.081 4.389 4.470 -0.000 0.000 0.231 68 S C 1.686 176.412 174.600 0.211 0.000 0.996 68 S CA 0.859 59.202 58.200 0.240 0.000 0.942 68 S CB -0.118 63.232 63.200 0.249 0.000 0.768 68 S HN 0.546 nan 8.310 nan 0.000 0.520 69 Q N -0.903 118.894 119.800 -0.004 0.000 2.391 69 Q HA 0.215 4.555 4.340 -0.000 0.000 0.243 69 Q C -0.042 175.880 176.000 -0.130 0.000 0.874 69 Q CA 0.144 55.957 55.803 0.016 0.000 0.950 69 Q CB 0.526 29.299 28.738 0.057 0.000 1.103 69 Q HN 0.325 nan 8.270 nan 0.000 0.544 70 C N 3.122 122.289 119.300 -0.221 0.000 2.192 70 C HA 0.304 4.764 4.460 -0.000 0.000 0.337 70 C C -0.366 174.485 174.990 -0.231 0.000 1.103 70 C CA -0.549 58.442 59.018 -0.045 0.000 1.581 70 C CB -1.414 26.290 27.740 -0.060 0.000 2.070 70 C HN 0.297 nan 8.230 nan 0.000 0.485 71 H N 2.056 121.256 119.070 0.218 0.000 2.529 71 H HA 0.523 5.079 4.556 -0.000 0.000 0.348 71 H C -0.704 174.431 175.328 -0.321 0.000 1.079 71 H CA -0.243 55.806 56.048 0.002 0.000 1.198 71 H CB 1.783 31.578 29.762 0.056 0.000 1.521 71 H HN 0.783 nan 8.280 nan 0.000 0.514 72 H N 2.290 121.166 119.070 -0.323 0.000 3.085 72 H HA 0.186 4.742 4.556 -0.000 0.000 0.356 72 H C -2.212 172.986 175.328 -0.217 0.000 1.178 72 H CA -1.309 54.443 56.048 -0.493 0.000 1.214 72 H CB 2.083 31.326 29.762 -0.864 0.000 1.881 72 H HN 0.251 nan 8.280 nan 0.000 0.538 73 P HA -0.113 nan 4.420 nan 0.000 0.218 73 P C -0.142 177.104 177.300 -0.090 0.000 1.146 73 P CA 1.556 64.491 63.100 -0.274 0.000 0.820 73 P CB 0.172 31.660 31.700 -0.352 0.000 0.778 74 N N -1.557 117.186 118.700 0.072 0.000 2.235 74 N HA 0.104 4.844 4.740 -0.000 0.000 0.209 74 N C -0.357 175.202 175.510 0.083 0.000 1.122 74 N CA -0.158 52.968 53.050 0.126 0.000 0.845 74 N CB 0.307 38.900 38.487 0.177 0.000 1.004 74 N HN 0.039 nan 8.380 nan 0.000 0.499 75 I N 1.303 121.912 120.570 0.065 0.000 2.465 75 I HA 0.242 4.412 4.170 -0.000 0.000 0.291 75 I C 0.269 176.416 176.117 0.049 0.000 1.014 75 I CA -0.996 60.330 61.300 0.043 0.000 1.093 75 I CB 1.684 39.689 38.000 0.010 0.000 1.267 75 I HN -0.259 nan 8.210 nan 0.000 0.431 76 V N 5.059 125.008 119.914 0.060 0.000 2.557 76 V HA -0.052 4.068 4.120 -0.000 0.000 0.301 76 V C 0.969 177.070 176.094 0.012 0.000 1.026 76 V CA 0.192 62.510 62.300 0.029 0.000 1.137 76 V CB 0.409 32.252 31.823 0.035 0.000 0.917 76 V HN 0.817 nan 8.190 nan 0.000 0.484 77 S N 5.247 120.907 115.700 -0.066 0.000 2.509 77 S HA 0.108 4.578 4.470 -0.000 0.000 0.287 77 S C -0.416 173.961 174.600 -0.372 0.000 1.248 77 S CA -0.010 58.103 58.200 -0.145 0.000 1.089 77 S CB -0.336 62.745 63.200 -0.197 0.000 0.900 77 S HN 0.609 nan 8.310 nan 0.000 0.496 78 Y N 4.675 124.837 120.300 -0.230 0.000 2.313 78 Y HA 0.383 4.933 4.550 -0.000 0.000 0.332 78 Y C -0.132 175.614 175.900 -0.256 0.000 1.071 78 Y CA -0.330 57.621 58.100 -0.249 0.000 1.169 78 Y CB 0.336 38.786 38.460 -0.016 0.000 1.192 78 Y HN 0.635 nan 8.280 nan 0.000 0.487 79 Y N 2.513 122.243 120.300 -0.950 0.000 2.333 79 Y HA 0.280 4.830 4.550 -0.000 0.000 0.287 79 Y C 1.203 176.493 175.900 -1.017 0.000 1.149 79 Y CA 0.635 58.057 58.100 -1.129 0.000 1.193 79 Y CB -0.140 37.216 38.460 -1.841 0.000 1.175 79 Y HN 0.614 nan 8.280 nan 0.000 0.518 80 T N -1.056 112.983 114.554 -0.859 0.000 2.693 80 T HA 0.583 4.933 4.350 -0.000 0.000 0.304 80 T C -1.764 172.858 174.700 -0.130 0.000 1.471 80 T CA -0.290 61.596 62.100 -0.358 0.000 0.993 80 T CB 0.952 69.902 68.868 0.137 0.000 1.554 80 T HN 0.168 nan 8.240 nan 0.000 0.496 81 S N 1.037 116.850 115.700 0.189 0.000 2.541 81 S HA 0.914 5.384 4.470 -0.000 0.000 0.271 81 S C -1.355 173.398 174.600 0.256 0.000 1.133 81 S CA -0.855 57.434 58.200 0.148 0.000 0.876 81 S CB 1.523 64.845 63.200 0.203 0.000 1.105 81 S HN 1.139 nan 8.310 nan 0.000 0.470 82 F N -1.475 118.513 119.950 0.064 0.000 2.713 82 F HA 0.782 5.309 4.527 -0.000 0.000 0.311 82 F C -1.629 174.130 175.800 -0.069 0.000 1.141 82 F CA -1.457 56.541 58.000 -0.004 0.000 0.939 82 F CB 0.743 39.727 39.000 -0.028 0.000 1.325 82 F HN 0.443 nan 8.300 nan 0.000 0.453 83 V N 2.464 122.428 119.914 0.084 0.000 2.432 83 V HA 0.522 4.642 4.120 -0.000 0.000 0.275 83 V C -0.462 175.547 176.094 -0.142 0.000 1.043 83 V CA -0.658 61.606 62.300 -0.059 0.000 0.925 83 V CB 1.251 33.065 31.823 -0.015 0.000 0.985 83 V HN 0.660 nan 8.190 nan 0.000 0.466 84 V N 6.407 126.095 119.914 -0.376 0.000 2.326 84 V HA 0.436 4.556 4.120 -0.000 0.000 0.281 84 V C 0.557 176.529 176.094 -0.203 0.000 1.015 84 V CA -0.596 61.437 62.300 -0.444 0.000 0.823 84 V CB 0.490 31.642 31.823 -1.120 0.000 1.009 84 V HN 0.986 nan 8.190 nan 0.000 0.436 85 K N 2.648 122.983 120.400 -0.108 0.000 2.844 85 K HA -0.271 4.048 4.320 -0.000 0.000 0.177 85 K C 0.801 177.390 176.600 -0.019 0.000 0.804 85 K CA 2.223 58.486 56.287 -0.040 0.000 0.458 85 K CB -0.742 31.752 32.500 -0.010 0.000 0.759 85 K HN 0.927 nan 8.250 nan 0.000 0.761 86 D N 1.748 122.153 120.400 0.008 0.000 2.402 86 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 86 D C -0.386 175.937 176.300 0.039 0.000 1.128 86 D CA 0.258 54.270 54.000 0.021 0.000 0.833 86 D CB 0.190 41.006 40.800 0.028 0.000 0.971 86 D HN 0.392 nan 8.370 nan 0.000 0.503 87 E N 0.244 120.472 120.200 0.046 0.000 2.238 87 E HA 0.419 4.769 4.350 -0.000 0.000 0.267 87 E C -1.145 175.497 176.600 0.071 0.000 0.887 87 E CA -1.227 55.238 56.400 0.109 0.000 0.769 87 E CB 2.671 32.535 29.700 0.274 0.000 1.187 87 E HN -0.012 nan 8.360 nan 0.000 0.416 88 L N 2.625 123.907 121.223 0.097 0.000 2.276 88 L HA 0.394 4.734 4.340 -0.000 0.000 0.286 88 L C -1.588 175.391 176.870 0.183 0.000 1.061 88 L CA -0.288 54.589 54.840 0.061 0.000 0.807 88 L CB 0.265 42.336 42.059 0.020 0.000 1.177 88 L HN 0.456 nan 8.230 nan 0.000 0.429 89 W N 6.713 127.811 121.300 -0.337 0.000 2.349 89 W HA 0.521 5.181 4.660 0.000 0.000 0.309 89 W C -0.969 175.300 176.519 -0.415 0.000 1.083 89 W CA -0.924 56.149 57.345 -0.453 0.000 1.224 89 W CB 0.961 29.940 29.460 -0.802 0.000 1.256 89 W HN 0.328 nan 8.180 nan 0.000 0.461 90 L N 4.735 125.909 121.223 -0.081 0.000 2.262 90 L HA 0.442 4.782 4.340 -0.000 0.000 0.288 90 L C -0.110 176.701 176.870 -0.099 0.000 1.035 90 L CA -0.984 53.839 54.840 -0.028 0.000 0.820 90 L CB 0.702 42.782 42.059 0.035 0.000 1.204 90 L HN -0.069 nan 8.230 nan 0.000 0.424 91 V N 5.434 125.262 119.914 -0.143 0.000 2.383 91 V HA 0.491 4.611 4.120 -0.000 0.000 0.275 91 V C 0.347 176.275 176.094 -0.276 0.000 1.036 91 V CA -0.294 61.902 62.300 -0.174 0.000 0.889 91 V CB 1.143 32.899 31.823 -0.112 0.000 0.985 91 V HN 0.831 nan 8.190 nan 0.000 0.459 92 M N 2.736 122.200 119.600 -0.227 0.000 2.716 92 M HA 0.640 5.120 4.480 -0.000 0.000 0.278 92 M C -0.769 175.325 176.300 -0.344 0.000 1.281 92 M CA -1.102 53.936 55.300 -0.437 0.000 0.814 92 M CB 2.162 34.638 32.600 -0.207 0.000 1.719 92 M HN 0.328 nan 8.290 nan 0.000 0.457 93 K N 1.475 121.577 120.400 -0.498 0.000 2.412 93 K HA 0.314 4.634 4.320 -0.000 0.000 0.281 93 K C -1.175 175.424 176.600 -0.002 0.000 1.027 93 K CA -0.258 55.974 56.287 -0.092 0.000 0.989 93 K CB 0.608 33.059 32.500 -0.082 0.000 0.935 93 K HN 0.741 nan 8.250 nan 0.000 0.475 94 L N 5.928 127.199 121.223 0.079 0.000 2.313 94 L HA 0.185 4.525 4.340 -0.000 0.000 0.282 94 L C -1.085 175.819 176.870 0.057 0.000 1.092 94 L CA -0.694 54.182 54.840 0.060 0.000 0.831 94 L CB 0.439 42.547 42.059 0.082 0.000 1.159 94 L HN 0.573 nan 8.230 nan 0.000 0.442 95 L N 4.377 125.622 121.223 0.036 0.000 2.265 95 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 95 L C 1.199 178.088 176.870 0.031 0.000 1.033 95 L CA 0.239 55.100 54.840 0.035 0.000 0.814 95 L CB 1.694 43.770 42.059 0.027 0.000 1.203 95 L HN 0.710 nan 8.230 nan 0.000 0.423 96 S N 0.245 115.966 115.700 0.034 0.000 2.522 96 S HA -0.018 4.452 4.470 -0.000 0.000 0.227 96 S C 1.651 176.263 174.600 0.019 0.000 0.986 96 S CA 0.406 58.624 58.200 0.029 0.000 0.929 96 S CB -0.136 63.084 63.200 0.034 0.000 0.769 96 S HN 0.721 nan 8.310 nan 0.000 0.529 97 G N 0.947 109.759 108.800 0.020 0.000 2.813 97 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 97 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 97 G C 0.909 175.816 174.900 0.011 0.000 1.150 97 G CA 0.073 45.183 45.100 0.016 0.000 0.785 97 G HN 1.098 nan 8.290 nan 0.000 0.535 98 G N -0.358 108.449 108.800 0.011 0.000 2.693 98 G HA2 0.073 4.033 3.960 -0.000 0.000 0.226 98 G HA3 0.073 4.033 3.960 -0.000 0.000 0.226 98 G C 0.233 175.141 174.900 0.014 0.000 1.354 98 G CA 0.163 45.267 45.100 0.008 0.000 0.873 98 G HN 1.475 nan 8.290 nan 0.000 0.562 99 S N -1.411 114.297 115.700 0.012 0.000 2.654 99 S HA 0.614 5.084 4.470 -0.000 0.000 0.283 99 S C 1.388 175.999 174.600 0.018 0.000 1.180 99 S CA 0.154 58.365 58.200 0.018 0.000 1.021 99 S CB 1.855 65.067 63.200 0.019 0.000 1.018 99 S HN 1.586 nan 8.310 nan 0.000 0.532 100 V N 1.630 121.557 119.914 0.021 0.000 2.594 100 V HA -0.111 4.009 4.120 -0.000 0.000 0.253 100 V C 2.279 178.382 176.094 0.015 0.000 1.069 100 V CA 1.663 63.975 62.300 0.020 0.000 1.082 100 V CB -1.084 30.751 31.823 0.020 0.000 0.680 100 V HN 0.839 nan 8.190 nan 0.000 0.469 101 L N 0.404 121.634 121.223 0.011 0.000 2.083 101 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 101 L C 2.102 178.977 176.870 0.007 0.000 1.083 101 L CA 1.980 56.823 54.840 0.005 0.000 0.752 101 L CB -0.840 41.222 42.059 0.005 0.000 0.899 101 L HN 0.303 nan 8.230 nan 0.000 0.433 102 D N -0.240 120.165 120.400 0.009 0.000 2.123 102 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 102 D C 2.332 178.651 176.300 0.031 0.000 0.992 102 D CA 1.869 55.873 54.000 0.007 0.000 0.833 102 D CB -0.101 40.695 40.800 -0.007 0.000 0.954 102 D HN 0.448 nan 8.370 nan 0.000 0.455 103 I N 0.763 121.357 120.570 0.039 0.000 2.179 103 I HA -0.229 3.941 4.170 -0.000 0.000 0.242 103 I C 2.472 178.630 176.117 0.069 0.000 1.088 103 I CA 0.716 62.058 61.300 0.070 0.000 1.357 103 I CB -0.163 37.868 38.000 0.052 0.000 1.051 103 I HN -0.054 nan 8.210 nan 0.000 0.409 104 I N 0.577 121.167 120.570 0.033 0.000 2.163 104 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 104 I C 2.498 178.612 176.117 -0.004 0.000 1.085 104 I CA 1.294 62.599 61.300 0.008 0.000 1.347 104 I CB -0.421 37.571 38.000 -0.013 0.000 1.044 104 I HN 0.162 nan 8.210 nan 0.000 0.408 105 K N -0.291 120.114 120.400 0.008 0.000 2.147 105 K HA -0.225 4.095 4.320 -0.000 0.000 0.205 105 K C 2.072 178.706 176.600 0.056 0.000 1.049 105 K CA 1.374 57.662 56.287 0.003 0.000 0.936 105 K CB -0.553 31.950 32.500 0.005 0.000 0.722 105 K HN 0.374 nan 8.250 nan 0.000 0.446 106 H N 0.922 119.971 119.070 -0.035 0.000 2.363 106 H HA 0.112 4.668 4.556 -0.000 0.000 0.301 106 H C 1.917 177.231 175.328 -0.022 0.000 1.074 106 H CA 1.130 57.164 56.048 -0.023 0.000 1.354 106 H CB -0.125 29.631 29.762 -0.010 0.000 1.397 106 H HN 0.044 nan 8.280 nan 0.000 0.516 107 I N -0.768 119.785 120.570 -0.028 0.000 2.252 107 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 107 I C 2.288 178.362 176.117 -0.070 0.000 1.102 107 I CA 0.834 62.093 61.300 -0.069 0.000 1.385 107 I CB -0.134 37.864 38.000 -0.003 0.000 1.064 107 I HN 0.091 nan 8.210 nan 0.000 0.414 108 V N 0.981 120.801 119.914 -0.158 0.000 2.307 108 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 108 V C 2.714 178.656 176.094 -0.252 0.000 1.045 108 V CA 1.963 63.996 62.300 -0.444 0.000 1.024 108 V CB -0.983 30.551 31.823 -0.481 0.000 0.651 108 V HN 0.486 nan 8.190 nan 0.000 0.449 109 A N -0.434 122.318 122.820 -0.114 0.000 1.972 109 A HA -0.235 4.084 4.320 -0.000 0.000 0.219 109 A C 2.265 179.833 177.584 -0.027 0.000 1.169 109 A CA 1.898 53.911 52.037 -0.040 0.000 0.635 109 A CB -0.419 18.598 19.000 0.027 0.000 0.810 109 A HN 0.546 nan 8.150 nan 0.000 0.446 110 K N -1.742 118.616 120.400 -0.069 0.000 2.217 110 K HA 0.123 4.443 4.320 -0.000 0.000 0.202 110 K C 1.012 177.617 176.600 0.007 0.000 1.051 110 K CA 0.575 56.819 56.287 -0.071 0.000 0.952 110 K CB -0.164 32.232 32.500 -0.174 0.000 0.736 110 K HN 0.718 nan 8.250 nan 0.000 0.453 111 G N 1.953 110.805 108.800 0.087 0.000 2.204 111 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 111 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 111 G C -0.209 174.783 174.900 0.152 0.000 1.062 111 G CA 0.073 45.297 45.100 0.207 0.000 0.798 111 G HN 0.422 nan 8.290 nan 0.000 0.496 112 E N -0.018 120.284 120.200 0.171 0.000 2.609 112 E HA 0.159 4.509 4.350 -0.000 0.000 0.208 112 E C 1.412 178.073 176.600 0.102 0.000 1.013 112 E CA 0.005 56.446 56.400 0.069 0.000 1.093 112 E CB 0.120 29.826 29.700 0.011 0.000 1.129 112 E HN 0.818 nan 8.360 nan 0.000 0.450 113 H N -0.616 118.446 119.070 -0.015 0.000 3.255 113 H HA 0.099 4.655 4.556 -0.000 0.000 0.256 113 H C 1.265 176.600 175.328 0.012 0.000 1.049 113 H CA -0.069 55.979 56.048 0.000 0.000 1.202 113 H CB 0.069 29.828 29.762 -0.006 0.000 1.497 113 H HN -0.015 nan 8.280 nan 0.000 0.503 114 K N 1.412 121.495 120.400 -0.529 0.000 2.643 114 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 114 K C 0.605 177.125 176.600 -0.134 0.000 1.027 114 K CA 0.589 56.658 56.287 -0.364 0.000 1.033 114 K CB 0.132 32.414 32.500 -0.364 0.000 0.827 114 K HN 0.129 nan 8.250 nan 0.000 0.500 115 S N -0.286 115.371 115.700 -0.072 0.000 2.900 115 S HA 0.336 4.806 4.470 -0.000 0.000 0.253 115 S C -0.088 174.529 174.600 0.028 0.000 1.029 115 S CA 0.205 58.389 58.200 -0.026 0.000 1.096 115 S CB 0.251 63.422 63.200 -0.048 0.000 1.067 115 S HN 0.733 nan 8.310 nan 0.000 0.610 116 G N 0.258 109.116 108.800 0.097 0.000 2.697 116 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.684 116 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.684 116 G C -0.035 174.967 174.900 0.170 0.000 1.274 116 G CA -0.500 44.740 45.100 0.233 0.000 0.806 116 G HN 0.264 nan 8.290 nan 0.000 0.644 117 V N 1.855 121.881 119.914 0.186 0.000 2.278 117 V HA 0.245 4.365 4.120 -0.000 0.000 0.231 117 V C 1.512 177.664 176.094 0.098 0.000 1.048 117 V CA 1.176 63.550 62.300 0.123 0.000 1.015 117 V CB -0.647 31.223 31.823 0.079 0.000 0.652 117 V HN 0.642 nan 8.190 nan 0.000 0.466 118 L N 0.835 122.118 121.223 0.101 0.000 2.334 118 L HA 0.386 4.726 4.340 -0.000 0.000 0.277 118 L C -0.164 176.760 176.870 0.090 0.000 1.075 118 L CA -0.078 54.805 54.840 0.071 0.000 0.804 118 L CB 0.429 42.516 42.059 0.046 0.000 1.174 118 L HN 0.246 nan 8.230 nan 0.000 0.438 119 D N 1.327 121.741 120.400 0.023 0.000 2.378 119 D HA -0.042 4.598 4.640 -0.000 0.000 0.238 119 D C 0.998 177.284 176.300 -0.024 0.000 1.180 119 D CA 0.080 54.062 54.000 -0.030 0.000 0.895 119 D CB 0.701 41.472 40.800 -0.049 0.000 1.192 119 D HN 0.588 nan 8.370 nan 0.000 0.438 120 E N 0.138 120.292 120.200 -0.078 0.000 2.110 120 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 120 E C 1.674 178.220 176.600 -0.090 0.000 0.988 120 E CA 1.244 57.600 56.400 -0.073 0.000 0.804 120 E CB 0.195 29.851 29.700 -0.073 0.000 0.745 120 E HN 0.458 nan 8.360 nan 0.000 0.458 121 S N -0.842 114.801 115.700 -0.095 0.000 2.406 121 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 121 S C 2.007 176.569 174.600 -0.064 0.000 1.020 121 S CA 1.291 59.428 58.200 -0.104 0.000 0.965 121 S CB -0.310 62.843 63.200 -0.078 0.000 0.798 121 S HN 0.143 nan 8.310 nan 0.000 0.488 122 T N 2.829 117.363 114.554 -0.033 0.000 2.812 122 T HA 0.187 4.537 4.350 -0.000 0.000 0.264 122 T C 1.740 176.455 174.700 0.023 0.000 1.042 122 T CA 1.247 63.346 62.100 -0.002 0.000 1.140 122 T CB -0.429 68.443 68.868 0.006 0.000 0.870 122 T HN 0.376 nan 8.240 nan 0.000 0.445 123 I N 1.488 122.073 120.570 0.026 0.000 2.252 123 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 123 I C 2.962 179.189 176.117 0.184 0.000 1.102 123 I CA 1.056 62.408 61.300 0.088 0.000 1.385 123 I CB -0.482 37.531 38.000 0.022 0.000 1.064 123 I HN 0.191 nan 8.210 nan 0.000 0.414 124 A N 0.423 123.262 122.820 0.032 0.000 1.902 124 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 124 A C 2.383 180.040 177.584 0.122 0.000 1.181 124 A CA 2.425 54.377 52.037 -0.142 0.000 0.623 124 A CB -1.051 17.542 19.000 -0.677 0.000 0.818 124 A HN 0.385 nan 8.150 nan 0.000 0.443 125 T N 0.354 114.942 114.554 0.056 0.000 2.674 125 T HA -0.093 4.257 4.350 -0.000 0.000 0.265 125 T C 1.826 176.594 174.700 0.113 0.000 1.039 125 T CA 1.606 63.748 62.100 0.071 0.000 1.150 125 T CB -0.404 68.483 68.868 0.031 0.000 0.864 125 T HN 0.427 nan 8.240 nan 0.000 0.427 126 I N 0.677 121.317 120.570 0.118 0.000 2.202 126 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 126 I C 2.286 178.513 176.117 0.184 0.000 1.091 126 I CA 1.170 62.541 61.300 0.118 0.000 1.368 126 I CB -0.369 37.683 38.000 0.087 0.000 1.058 126 I HN 0.170 nan 8.210 nan 0.000 0.410 127 L N 0.195 121.595 121.223 0.294 0.000 2.141 127 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 127 L C 2.748 179.905 176.870 0.479 0.000 1.094 127 L CA 0.972 56.103 54.840 0.484 0.000 0.763 127 L CB -0.542 41.907 42.059 0.651 0.000 0.908 127 L HN 0.257 nan 8.230 nan 0.000 0.437 128 R N 0.243 120.928 120.500 0.308 0.000 2.081 128 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 128 R C 2.121 178.409 176.300 -0.020 0.000 1.131 128 R CA 1.273 57.355 56.100 -0.031 0.000 0.960 128 R CB 0.078 30.408 30.300 0.051 0.000 0.856 128 R HN 0.295 nan 8.270 nan 0.000 0.436 129 E N 0.192 120.428 120.200 0.059 0.000 2.072 129 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 129 E C 2.122 178.750 176.600 0.046 0.000 0.985 129 E CA 1.039 57.467 56.400 0.046 0.000 0.801 129 E CB -0.260 29.473 29.700 0.055 0.000 0.750 129 E HN 0.196 nan 8.360 nan 0.000 0.452 130 V N 1.496 121.471 119.914 0.102 0.000 2.295 130 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 130 V C 2.463 178.563 176.094 0.010 0.000 1.049 130 V CA 1.360 63.729 62.300 0.114 0.000 1.024 130 V CB -0.483 31.506 31.823 0.276 0.000 0.648 130 V HN 0.148 nan 8.190 nan 0.000 0.447 131 L N -0.031 121.160 121.223 -0.054 0.000 2.083 131 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 131 L C 2.388 179.099 176.870 -0.266 0.000 1.083 131 L CA 1.822 56.461 54.840 -0.335 0.000 0.752 131 L CB -0.674 41.059 42.059 -0.544 0.000 0.899 131 L HN 0.375 nan 8.230 nan 0.000 0.433 132 E N -1.210 118.886 120.200 -0.173 0.000 2.150 132 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 132 E C 2.058 178.525 176.600 -0.221 0.000 0.985 132 E CA 0.809 57.130 56.400 -0.132 0.000 0.814 132 E CB -0.312 29.383 29.700 -0.009 0.000 0.752 132 E HN 0.645 nan 8.360 nan 0.000 0.466 133 G N 1.216 109.908 108.800 -0.179 0.000 2.402 133 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 133 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 133 G C 1.580 176.295 174.900 -0.310 0.000 1.162 133 G CA 0.268 45.224 45.100 -0.241 0.000 0.777 133 G HN 0.081 nan 8.290 nan 0.000 0.539 134 L N 0.113 121.140 121.223 -0.326 0.000 2.093 134 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 134 L C 2.732 179.175 176.870 -0.711 0.000 1.085 134 L CA 1.371 55.891 54.840 -0.532 0.000 0.755 134 L CB -0.369 41.416 42.059 -0.457 0.000 0.904 134 L HN 0.360 nan 8.230 nan 0.000 0.435 135 E N -0.075 119.865 120.200 -0.433 0.000 2.070 135 E HA -0.320 4.030 4.350 -0.000 0.000 0.197 135 E C 2.210 178.644 176.600 -0.276 0.000 1.004 135 E CA 1.799 58.020 56.400 -0.298 0.000 0.805 135 E CB -0.255 29.326 29.700 -0.198 0.000 0.744 135 E HN 0.454 nan 8.360 nan 0.000 0.451 136 Y N 1.154 121.181 120.300 -0.456 0.000 2.097 136 Y HA -0.227 4.323 4.550 -0.000 0.000 0.282 136 Y C 1.994 177.695 175.900 -0.332 0.000 1.152 136 Y CA 1.886 59.731 58.100 -0.425 0.000 1.136 136 Y CB -0.360 37.664 38.460 -0.727 0.000 0.975 136 Y HN 0.037 nan 8.280 nan 0.000 0.498 137 L N -0.628 120.331 121.223 -0.441 0.000 2.012 137 L HA -0.300 4.040 4.340 -0.000 0.000 0.210 137 L C 2.454 179.169 176.870 -0.259 0.000 1.073 137 L CA 2.050 56.623 54.840 -0.444 0.000 0.748 137 L CB -0.878 40.960 42.059 -0.368 0.000 0.891 137 L HN 0.400 nan 8.230 nan 0.000 0.431 138 H N -0.475 118.444 119.070 -0.253 0.000 2.423 138 H HA -0.132 4.424 4.556 -0.000 0.000 0.297 138 H C 2.216 177.342 175.328 -0.338 0.000 1.075 138 H CA 0.768 56.643 56.048 -0.289 0.000 1.342 138 H CB 0.122 29.667 29.762 -0.361 0.000 1.395 138 H HN 0.260 nan 8.280 nan 0.000 0.530 139 K N 0.760 121.030 120.400 -0.215 0.000 2.147 139 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 139 K C 1.157 177.614 176.600 -0.238 0.000 1.049 139 K CA 1.206 57.357 56.287 -0.226 0.000 0.936 139 K CB -0.037 32.334 32.500 -0.215 0.000 0.722 139 K HN 0.397 nan 8.250 nan 0.000 0.446 140 N N -0.433 118.073 118.700 -0.324 0.000 2.383 140 N HA 0.014 4.754 4.740 -0.000 0.000 0.192 140 N C 0.294 175.714 175.510 -0.150 0.000 1.141 140 N CA 0.192 53.078 53.050 -0.273 0.000 0.851 140 N CB 0.766 39.000 38.487 -0.422 0.000 0.976 140 N HN 0.267 nan 8.380 nan 0.000 0.465 141 G N 0.552 109.279 108.800 -0.122 0.000 2.147 141 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 141 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 141 G C -0.145 174.760 174.900 0.008 0.000 1.005 141 G CA 0.018 45.083 45.100 -0.058 0.000 0.713 141 G HN 0.223 nan 8.290 nan 0.000 0.515 142 Q N -0.770 119.050 119.800 0.035 0.000 2.297 142 Q HA 0.794 5.134 4.340 -0.000 0.000 0.269 142 Q C 0.324 176.491 176.000 0.277 0.000 1.051 142 Q CA -0.522 55.375 55.803 0.158 0.000 0.869 142 Q CB 2.014 30.872 28.738 0.200 0.000 1.346 142 Q HN 0.464 nan 8.270 nan 0.000 0.457 143 I N 0.479 121.257 120.570 0.347 0.000 2.545 143 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 143 I C 1.210 177.614 176.117 0.478 0.000 1.040 143 I CA -0.673 60.867 61.300 0.400 0.000 1.068 143 I CB 2.055 40.212 38.000 0.262 0.000 1.251 143 I HN 0.673 nan 8.210 nan 0.000 0.424 144 H N 5.943 125.255 119.070 0.404 0.000 2.343 144 H HA 0.069 4.625 4.556 -0.000 0.000 0.303 144 H C 0.937 176.454 175.328 0.315 0.000 1.068 144 H CA 1.946 58.239 56.048 0.409 0.000 1.359 144 H CB 0.509 30.440 29.762 0.282 0.000 1.402 144 H HN 0.673 nan 8.280 nan 0.000 0.515 145 R N -1.026 119.706 120.500 0.387 0.000 3.590 145 R HA -0.167 4.173 4.340 -0.000 0.000 0.463 145 R C -0.380 176.080 176.300 0.267 0.000 0.657 145 R CA 1.363 57.642 56.100 0.298 0.000 1.512 145 R CB -1.480 28.944 30.300 0.206 0.000 2.154 145 R HN 0.310 nan 8.270 nan 0.000 0.409 146 D N 0.738 121.367 120.400 0.382 0.000 2.945 146 D HA 0.218 4.858 4.640 -0.000 0.000 0.369 146 D C -0.910 175.648 176.300 0.430 0.000 1.294 146 D CA -0.150 54.047 54.000 0.328 0.000 0.778 146 D CB 0.871 41.783 40.800 0.188 0.000 1.188 146 D HN -0.006 nan 8.370 nan 0.000 0.479 147 V N 2.847 122.981 119.914 0.367 0.000 2.446 147 V HA 0.249 4.369 4.120 -0.000 0.000 0.276 147 V C 0.480 176.659 176.094 0.142 0.000 1.030 147 V CA 0.475 62.883 62.300 0.179 0.000 1.033 147 V CB 0.280 32.215 31.823 0.186 0.000 0.993 147 V HN 0.318 nan 8.190 nan 0.000 0.477 148 K N 3.665 124.122 120.400 0.095 0.000 2.607 148 K HA 0.728 5.048 4.320 -0.000 0.000 0.287 148 K C 0.518 177.139 176.600 0.035 0.000 0.996 148 K CA -0.312 56.011 56.287 0.060 0.000 0.876 148 K CB 1.596 34.142 32.500 0.075 0.000 1.496 148 K HN 0.290 nan 8.250 nan 0.000 0.415 149 A N 0.970 123.797 122.820 0.012 0.000 1.940 149 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 149 A C 1.986 179.582 177.584 0.021 0.000 1.176 149 A CA 2.193 54.234 52.037 0.006 0.000 0.631 149 A CB -1.378 17.617 19.000 -0.009 0.000 0.814 149 A HN 0.890 nan 8.150 nan 0.000 0.446 150 G N -0.581 108.237 108.800 0.030 0.000 2.470 150 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.220 150 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.220 150 G C 1.155 176.085 174.900 0.050 0.000 1.121 150 G CA 0.965 46.086 45.100 0.036 0.000 0.766 150 G HN 0.716 nan 8.290 nan 0.000 0.553 151 N N -0.395 118.344 118.700 0.066 0.000 2.268 151 N HA 0.258 4.998 4.740 -0.000 0.000 0.204 151 N C -0.430 175.115 175.510 0.058 0.000 1.124 151 N CA -0.315 52.788 53.050 0.088 0.000 0.838 151 N CB 0.496 39.078 38.487 0.158 0.000 0.994 151 N HN 0.222 nan 8.380 nan 0.000 0.489 152 I N 1.981 122.574 120.570 0.040 0.000 2.306 152 I HA 0.232 4.402 4.170 -0.000 0.000 0.288 152 I C -0.562 175.575 176.117 0.033 0.000 1.036 152 I CA -0.369 60.950 61.300 0.032 0.000 1.221 152 I CB 0.958 38.976 38.000 0.029 0.000 1.385 152 I HN -0.131 nan 8.210 nan 0.000 0.472 153 L N 6.923 128.167 121.223 0.035 0.000 2.322 153 L HA 0.568 4.907 4.340 -0.000 0.000 0.279 153 L C -0.475 176.413 176.870 0.029 0.000 1.036 153 L CA -0.696 54.163 54.840 0.031 0.000 0.807 153 L CB 1.599 43.676 42.059 0.031 0.000 1.226 153 L HN 0.429 nan 8.230 nan 0.000 0.433 154 L N 1.978 123.216 121.223 0.026 0.000 2.322 154 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 154 L C 0.583 177.467 176.870 0.025 0.000 1.014 154 L CA -0.591 54.265 54.840 0.025 0.000 0.815 154 L CB 1.603 43.677 42.059 0.025 0.000 1.247 154 L HN 0.623 nan 8.230 nan 0.000 0.421 155 G N 0.656 109.471 108.800 0.025 0.000 2.537 155 G HA2 0.163 4.123 3.960 -0.000 0.000 0.273 155 G HA3 0.163 4.123 3.960 -0.000 0.000 0.273 155 G C 0.431 175.345 174.900 0.024 0.000 1.189 155 G CA -0.223 44.893 45.100 0.026 0.000 0.881 155 G HN 0.770 nan 8.290 nan 0.000 0.535 156 E N -0.430 119.786 120.200 0.026 0.000 2.347 156 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 156 E C 1.686 178.298 176.600 0.021 0.000 1.008 156 E CA 1.291 57.705 56.400 0.023 0.000 0.852 156 E CB 0.197 29.912 29.700 0.026 0.000 0.783 156 E HN 0.582 nan 8.360 nan 0.000 0.505 157 D N -1.858 118.555 120.400 0.021 0.000 2.340 157 D HA 0.069 4.709 4.640 -0.000 0.000 0.220 157 D C 1.253 177.562 176.300 0.014 0.000 1.039 157 D CA 0.731 54.741 54.000 0.017 0.000 0.866 157 D CB 0.083 40.892 40.800 0.016 0.000 0.913 157 D HN 0.189 nan 8.370 nan 0.000 0.523 158 G N 0.215 109.025 108.800 0.017 0.000 2.176 158 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.232 158 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.232 158 G C 0.371 175.281 174.900 0.017 0.000 0.986 158 G CA 0.237 45.347 45.100 0.016 0.000 0.643 158 G HN 0.776 nan 8.290 nan 0.000 0.522 159 S N -0.723 114.987 115.700 0.016 0.000 2.579 159 S HA 0.617 5.087 4.470 -0.000 0.000 0.275 159 S C 0.104 174.716 174.600 0.021 0.000 1.345 159 S CA 0.018 58.227 58.200 0.014 0.000 1.031 159 S CB 2.385 65.590 63.200 0.009 0.000 0.892 159 S HN 1.112 nan 8.310 nan 0.000 0.529 160 V N 2.907 122.835 119.914 0.023 0.000 2.444 160 V HA 0.489 4.609 4.120 -0.000 0.000 0.294 160 V C -0.634 175.479 176.094 0.032 0.000 1.022 160 V CA -0.554 61.765 62.300 0.032 0.000 0.850 160 V CB 1.107 32.955 31.823 0.043 0.000 0.992 160 V HN 0.951 nan 8.190 nan 0.000 0.426 161 Q N 3.732 123.551 119.800 0.032 0.000 2.372 161 Q HA 0.662 5.002 4.340 -0.000 0.000 0.273 161 Q C -0.966 175.053 176.000 0.032 0.000 1.078 161 Q CA -0.476 55.346 55.803 0.032 0.000 0.806 161 Q CB 3.031 31.787 28.738 0.030 0.000 1.332 161 Q HN 0.696 nan 8.270 nan 0.000 0.435 162 I N 1.558 122.141 120.570 0.022 0.000 2.395 162 I HA 0.554 4.724 4.170 -0.000 0.000 0.289 162 I C 0.102 176.284 176.117 0.107 0.000 1.023 162 I CA -0.574 60.729 61.300 0.006 0.000 1.350 162 I CB 0.999 38.915 38.000 -0.140 0.000 1.409 162 I HN 0.588 nan 8.210 nan 0.000 0.507 163 A N 3.837 126.745 122.820 0.148 0.000 2.269 163 A HA 0.499 4.819 4.320 -0.000 0.000 0.319 163 A C 0.344 178.126 177.584 0.331 0.000 1.110 163 A CA -0.303 51.847 52.037 0.188 0.000 0.847 163 A CB 0.498 19.567 19.000 0.114 0.000 1.161 163 A HN 0.865 nan 8.150 nan 0.000 0.497 164 D N -2.014 118.514 120.400 0.214 0.000 3.090 164 D HA -0.166 4.474 4.640 -0.000 0.000 0.215 164 D C -0.271 176.044 176.300 0.025 0.000 1.140 164 D CA 1.285 55.359 54.000 0.124 0.000 0.937 164 D CB -1.761 39.105 40.800 0.111 0.000 1.108 164 D HN 0.493 nan 8.370 nan 0.000 0.420 165 F N 0.973 120.905 119.950 -0.031 0.000 2.572 165 F HA 0.363 4.890 4.527 -0.000 0.000 0.370 165 F C 1.598 177.310 175.800 -0.147 0.000 1.103 165 F CA 1.902 59.805 58.000 -0.162 0.000 1.286 165 F CB 0.374 39.398 39.000 0.039 0.000 1.105 165 F HN 0.290 nan 8.300 nan 0.000 0.583 166 G N 4.023 112.203 108.800 -1.034 0.000 2.754 166 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.241 166 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.241 166 G C 0.580 175.245 174.900 -0.392 0.000 1.281 166 G CA -0.221 44.361 45.100 -0.863 0.000 0.971 166 G HN 0.873 nan 8.290 nan 0.000 0.569 167 V N 0.957 120.681 119.914 -0.318 0.000 2.252 167 V HA -0.179 3.941 4.120 -0.000 0.000 0.249 167 V C 3.103 179.180 176.094 -0.028 0.000 1.056 167 V CA 3.591 65.782 62.300 -0.182 0.000 1.022 167 V CB -0.936 30.787 31.823 -0.167 0.000 0.641 167 V HN 0.998 nan 8.190 nan 0.000 0.445 168 S N -0.634 115.034 115.700 -0.054 0.000 2.356 168 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 168 S C 2.115 176.721 174.600 0.009 0.000 1.032 168 S CA 1.620 59.816 58.200 -0.007 0.000 1.005 168 S CB -0.369 62.825 63.200 -0.009 0.000 0.867 168 S HN 0.631 nan 8.310 nan 0.000 0.449 169 A N 0.415 123.210 122.820 -0.041 0.000 1.930 169 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 169 A C 1.958 179.559 177.584 0.028 0.000 1.175 169 A CA 1.484 53.499 52.037 -0.037 0.000 0.627 169 A CB -1.039 17.852 19.000 -0.182 0.000 0.815 169 A HN 0.676 nan 8.150 nan 0.000 0.443 170 F N 0.647 120.525 119.950 -0.119 0.000 2.091 170 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 170 F C 1.809 177.582 175.800 -0.045 0.000 1.103 170 F CA 2.010 59.957 58.000 -0.088 0.000 1.228 170 F CB -0.163 38.758 39.000 -0.131 0.000 0.984 170 F HN 0.140 nan 8.300 nan 0.000 0.477 171 L N -0.425 120.887 121.223 0.148 0.000 2.395 171 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 171 L C 2.419 179.278 176.870 -0.018 0.000 1.130 171 L CA 0.729 55.603 54.840 0.058 0.000 0.826 171 L CB -0.780 41.352 42.059 0.122 0.000 0.941 171 L HN 0.261 nan 8.230 nan 0.000 0.451 172 A N -0.650 122.165 122.820 -0.008 0.000 2.195 172 A HA 0.005 4.325 4.320 -0.000 0.000 0.210 172 A C 1.553 179.125 177.584 -0.019 0.000 1.165 172 A CA 1.126 53.161 52.037 -0.003 0.000 0.806 172 A CB -0.254 18.761 19.000 0.024 0.000 0.847 172 A HN 0.379 nan 8.150 nan 0.000 0.482 173 T N -5.401 109.124 114.554 -0.050 0.000 3.415 173 T HA 0.489 4.839 4.350 -0.000 0.000 0.282 173 T C 0.896 175.551 174.700 -0.074 0.000 1.007 173 T CA 0.675 62.753 62.100 -0.036 0.000 0.958 173 T CB -0.004 68.885 68.868 0.035 0.000 1.171 173 T HN 1.524 nan 8.240 nan 0.000 0.500 174 G N 0.001 108.719 108.800 -0.138 0.000 2.175 174 G HA2 0.213 4.173 3.960 -0.000 0.000 0.244 174 G HA3 0.213 4.173 3.960 -0.000 0.000 0.244 174 G C 1.057 175.781 174.900 -0.293 0.000 0.982 174 G CA 0.298 45.307 45.100 -0.153 0.000 0.641 174 G HN 1.876 nan 8.290 nan 0.000 0.527 175 G N 0.117 108.554 108.800 -0.604 0.000 2.498 175 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.251 175 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.251 175 G C -0.139 174.158 174.900 -1.006 0.000 1.170 175 G CA 0.893 45.242 45.100 -1.252 0.000 0.944 175 G HN 1.312 nan 8.290 nan 0.000 0.567 176 D N 1.796 121.940 120.400 -0.427 0.000 2.619 176 D HA 0.463 5.103 4.640 -0.000 0.000 0.224 176 D C 1.470 177.729 176.300 -0.067 0.000 1.133 176 D CA 0.523 54.514 54.000 -0.016 0.000 1.017 176 D CB -0.802 40.113 40.800 0.193 0.000 1.077 176 D HN 0.754 nan 8.370 nan 0.000 0.503 177 I N -1.392 119.102 120.570 -0.128 0.000 4.102 177 I HA 0.242 4.412 4.170 -0.000 0.000 0.325 177 I C 0.576 176.562 176.117 -0.219 0.000 1.471 177 I CA -0.545 60.699 61.300 -0.093 0.000 1.133 177 I CB 0.276 38.275 38.000 -0.002 0.000 1.184 177 I HN -0.019 nan 8.210 nan 0.000 0.451 178 T N -1.653 112.686 114.554 -0.358 0.000 2.810 178 T HA 0.398 4.748 4.350 -0.000 0.000 0.277 178 T C 1.040 175.601 174.700 -0.231 0.000 0.973 178 T CA -0.412 61.373 62.100 -0.525 0.000 0.949 178 T CB 1.272 69.818 68.868 -0.536 0.000 1.075 178 T HN 0.209 nan 8.240 nan 0.000 0.537 179 R N 0.301 120.692 120.500 -0.182 0.000 2.241 179 R HA 0.003 4.343 4.340 -0.000 0.000 0.224 179 R C 1.612 177.880 176.300 -0.053 0.000 1.101 179 R CA 0.874 56.926 56.100 -0.080 0.000 0.995 179 R CB -0.274 30.002 30.300 -0.040 0.000 0.870 179 R HN 0.565 nan 8.270 nan 0.000 0.463 180 N N 1.632 120.296 118.700 -0.061 0.000 2.461 180 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 180 N C 0.298 175.796 175.510 -0.020 0.000 1.134 180 N CA 0.415 53.446 53.050 -0.031 0.000 0.878 180 N CB 0.181 38.655 38.487 -0.022 0.000 0.972 180 N HN 0.412 nan 8.380 nan 0.000 0.456 188 G N 2.431 111.251 108.800 0.034 0.000 2.475 188 G HA2 0.478 4.438 3.960 -0.000 0.000 0.223 188 G HA3 0.478 4.438 3.960 -0.000 0.000 0.223 188 G C 0.216 175.159 174.900 0.071 0.000 1.201 188 G CA 0.325 45.453 45.100 0.046 0.000 0.962 188 G HN 2.793 nan 8.290 nan 0.000 0.586 189 T N -0.394 114.228 114.554 0.112 0.000 3.053 189 T HA 0.661 5.011 4.350 -0.000 0.000 0.363 189 T C -1.435 173.407 174.700 0.236 0.000 1.239 189 T CA -0.512 61.699 62.100 0.185 0.000 1.071 189 T CB 1.935 70.980 68.868 0.295 0.000 1.089 189 T HN 0.585 nan 8.240 nan 0.000 0.527 190 P HA 0.218 nan 4.420 nan 0.000 0.255 190 P C 0.937 178.280 177.300 0.072 0.000 1.357 190 P CA -0.341 62.825 63.100 0.110 0.000 0.839 190 P CB -0.564 31.166 31.700 0.050 0.000 1.356 191 C N -1.753 117.558 119.300 0.019 0.000 2.432 191 C HA 0.021 4.481 4.460 -0.000 0.000 0.282 191 C C 2.078 176.838 174.990 -0.382 0.000 1.388 191 C CA 0.167 58.998 59.018 -0.312 0.000 1.777 191 C CB -1.596 25.714 27.740 -0.717 0.000 1.882 191 C HN 0.443 nan 8.230 nan 0.000 0.520 192 W N -0.543 120.752 121.300 -0.008 0.000 3.220 192 W HA 0.363 5.023 4.660 -0.000 0.000 0.328 192 W C 0.623 177.135 176.519 -0.011 0.000 1.205 192 W CA -0.348 56.992 57.345 -0.009 0.000 1.773 192 W CB -0.356 29.099 29.460 -0.009 0.000 1.086 192 W HN 0.290 nan 8.180 nan 0.000 0.622 193 M N 0.934 120.632 119.600 0.163 0.000 2.228 193 M HA 0.259 4.739 4.480 -0.000 0.000 0.351 193 M C 0.798 177.125 176.300 0.045 0.000 1.233 193 M CA 0.004 55.360 55.300 0.093 0.000 1.129 193 M CB 0.824 33.464 32.600 0.067 0.000 1.604 193 M HN -0.236 nan 8.290 nan 0.000 0.457 194 A N 5.296 128.138 122.820 0.036 0.000 2.466 194 A HA 0.224 4.544 4.320 -0.000 0.000 0.238 194 A C -1.719 175.864 177.584 -0.001 0.000 1.074 194 A CA -1.148 50.896 52.037 0.012 0.000 0.774 194 A CB -0.450 18.555 19.000 0.008 0.000 1.015 194 A HN 0.624 nan 8.150 nan 0.000 0.498 195 P HA -0.202 nan 4.420 nan 0.000 0.216 195 P C 1.303 178.589 177.300 -0.022 0.000 1.150 195 P CA 1.655 64.743 63.100 -0.021 0.000 0.837 195 P CB 0.094 31.777 31.700 -0.028 0.000 0.786 196 E N -0.173 120.013 120.200 -0.024 0.000 2.208 196 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 196 E C 1.779 178.369 176.600 -0.017 0.000 0.988 196 E CA 1.181 57.564 56.400 -0.029 0.000 0.828 196 E CB -1.309 28.369 29.700 -0.037 0.000 0.763 196 E HN 0.106 nan 8.360 nan 0.000 0.478 197 V N 1.799 121.708 119.914 -0.008 0.000 2.307 197 V HA -0.234 3.886 4.120 -0.000 0.000 0.245 197 V C 2.750 178.845 176.094 0.003 0.000 1.045 197 V CA 2.029 64.329 62.300 0.001 0.000 1.024 197 V CB -0.634 31.196 31.823 0.011 0.000 0.651 197 V HN 0.167 nan 8.190 nan 0.000 0.449 198 M N -0.376 119.225 119.600 0.002 0.000 2.106 198 M HA -0.231 4.249 4.480 -0.000 0.000 0.259 198 M C 2.231 178.530 176.300 -0.002 0.000 1.068 198 M CA 1.918 57.218 55.300 0.001 0.000 1.100 198 M CB -0.573 32.024 32.600 -0.005 0.000 1.351 198 M HN 0.382 nan 8.290 nan 0.000 0.404 199 E N -0.109 120.088 120.200 -0.005 0.000 2.150 199 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 199 E C 2.034 178.641 176.600 0.012 0.000 0.985 199 E CA 0.965 57.365 56.400 0.001 0.000 0.814 199 E CB -0.104 29.591 29.700 -0.007 0.000 0.752 199 E HN 0.635 nan 8.360 nan 0.000 0.466 200 Q N 0.135 119.939 119.800 0.006 0.000 2.137 200 Q HA -0.082 4.258 4.340 -0.000 0.000 0.198 200 Q C 2.338 178.340 176.000 0.003 0.000 0.960 200 Q CA 0.791 56.599 55.803 0.008 0.000 0.847 200 Q CB 0.276 29.014 28.738 0.001 0.000 0.915 200 Q HN 0.122 nan 8.270 nan 0.000 0.448 201 V N 0.873 120.788 119.914 0.003 0.000 2.270 201 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 201 V C 2.321 178.414 176.094 -0.002 0.000 1.043 201 V CA 2.097 64.398 62.300 0.002 0.000 1.014 201 V CB -0.549 31.278 31.823 0.006 0.000 0.645 201 V HN 0.316 nan 8.190 nan 0.000 0.447 202 R N 0.456 120.955 120.500 -0.003 0.000 2.073 202 R HA 0.166 4.506 4.340 -0.000 0.000 0.229 202 R C 0.969 177.258 176.300 -0.019 0.000 1.120 202 R CA 1.180 57.275 56.100 -0.007 0.000 0.967 202 R CB -0.142 30.155 30.300 -0.005 0.000 0.862 202 R HN 0.625 nan 8.270 nan 0.000 0.436 203 G N -0.466 108.326 108.800 -0.014 0.000 2.712 203 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.686 203 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.686 203 G C -0.705 174.181 174.900 -0.024 0.000 1.181 203 G CA -0.262 44.813 45.100 -0.042 0.000 0.762 203 G HN 0.461 nan 8.290 nan 0.000 0.641 204 Y N 0.809 121.083 120.300 -0.043 0.000 2.326 204 Y HA 0.629 5.179 4.550 -0.000 0.000 0.333 204 Y C 0.593 176.464 175.900 -0.048 0.000 1.240 204 Y CA -0.454 57.609 58.100 -0.062 0.000 1.365 204 Y CB 0.784 39.198 38.460 -0.076 0.000 1.289 204 Y HN 0.898 nan 8.280 nan 0.000 0.548 205 D N 2.508 122.968 120.400 0.100 0.000 2.588 205 D HA 0.131 4.771 4.640 -0.000 0.000 0.268 205 D C 0.823 177.127 176.300 0.006 0.000 1.176 205 D CA -0.629 53.366 54.000 -0.008 0.000 1.080 205 D CB -0.223 40.510 40.800 -0.111 0.000 1.186 205 D HN 0.571 nan 8.370 nan 0.000 0.619 206 F N -0.771 119.134 119.950 -0.074 0.000 2.307 206 F HA 0.030 4.557 4.527 -0.000 0.000 0.301 206 F C 1.569 177.272 175.800 -0.162 0.000 1.076 206 F CA 0.557 58.411 58.000 -0.244 0.000 1.383 206 F CB -0.686 37.889 39.000 -0.707 0.000 1.055 206 F HN -0.020 nan 8.300 nan 0.000 0.526 207 K N 1.415 121.386 120.400 -0.715 0.000 2.360 207 K HA 0.020 4.340 4.320 -0.000 0.000 0.201 207 K C 2.272 178.839 176.600 -0.055 0.000 1.046 207 K CA 0.923 56.974 56.287 -0.393 0.000 0.945 207 K CB -0.720 31.498 32.500 -0.470 0.000 0.750 207 K HN 0.487 nan 8.250 nan 0.000 0.464 208 A N 1.915 124.740 122.820 0.007 0.000 1.933 208 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 208 A C 1.695 179.399 177.584 0.201 0.000 1.175 208 A CA 1.700 53.777 52.037 0.068 0.000 0.628 208 A CB -0.241 18.778 19.000 0.031 0.000 0.814 208 A HN 0.170 nan 8.150 nan 0.000 0.444 209 D N 0.069 120.622 120.400 0.255 0.000 2.178 209 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 209 D C 1.869 178.360 176.300 0.319 0.000 0.974 209 D CA 0.902 55.103 54.000 0.335 0.000 0.841 209 D CB -0.198 40.882 40.800 0.467 0.000 0.953 209 D HN 0.374 nan 8.370 nan 0.000 0.478 210 I N 0.241 120.969 120.570 0.263 0.000 2.252 210 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 210 I C 2.411 178.692 176.117 0.273 0.000 1.102 210 I CA 0.697 62.136 61.300 0.232 0.000 1.385 210 I CB -1.181 36.911 38.000 0.155 0.000 1.064 210 I HN 0.271 nan 8.210 nan 0.000 0.414 211 W N 2.441 123.793 121.300 0.086 0.000 2.355 211 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 211 W C 2.501 179.068 176.519 0.080 0.000 1.206 211 W CA 1.836 59.215 57.345 0.056 0.000 1.284 211 W CB -0.373 29.089 29.460 0.004 0.000 1.145 211 W HN 0.099 nan 8.180 nan 0.000 0.502 212 S N 0.754 116.684 115.700 0.383 0.000 2.382 212 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 212 S C 1.542 176.238 174.600 0.160 0.000 1.027 212 S CA 1.525 59.888 58.200 0.272 0.000 0.991 212 S CB -1.020 62.352 63.200 0.287 0.000 0.823 212 S HN 0.305 nan 8.310 nan 0.000 0.469 213 F N 2.585 122.567 119.950 0.055 0.000 2.134 213 F HA -0.033 4.494 4.527 -0.000 0.000 0.299 213 F C 2.304 178.070 175.800 -0.056 0.000 1.097 213 F CA 1.232 59.248 58.000 0.026 0.000 1.264 213 F CB -0.893 38.147 39.000 0.068 0.000 1.001 213 F HN 0.234 nan 8.300 nan 0.000 0.479 214 G N 0.731 109.502 108.800 -0.048 0.000 2.418 214 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 214 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 214 G C 1.647 176.320 174.900 -0.377 0.000 1.158 214 G CA 1.015 45.947 45.100 -0.280 0.000 0.771 214 G HN 0.333 nan 8.290 nan 0.000 0.545 215 I N 1.545 121.904 120.570 -0.352 0.000 2.252 215 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 215 I C 2.861 178.857 176.117 -0.200 0.000 1.102 215 I CA 1.450 62.588 61.300 -0.269 0.000 1.385 215 I CB -1.607 36.305 38.000 -0.147 0.000 1.064 215 I HN 0.107 nan 8.210 nan 0.000 0.414 216 T N 1.529 115.974 114.554 -0.183 0.000 2.788 216 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 216 T C 2.107 176.674 174.700 -0.223 0.000 1.044 216 T CA 1.486 63.479 62.100 -0.177 0.000 1.139 216 T CB -0.293 68.471 68.868 -0.174 0.000 0.867 216 T HN 0.456 nan 8.240 nan 0.000 0.454 217 A N 1.264 123.891 122.820 -0.321 0.000 1.908 217 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 217 A C 2.285 179.788 177.584 -0.134 0.000 1.181 217 A CA 1.333 53.233 52.037 -0.228 0.000 0.627 217 A CB -0.804 17.981 19.000 -0.358 0.000 0.818 217 A HN 0.533 nan 8.150 nan 0.000 0.445 218 I N -0.768 119.650 120.570 -0.253 0.000 2.226 218 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 218 I C 2.562 178.581 176.117 -0.164 0.000 1.100 218 I CA 1.728 62.885 61.300 -0.238 0.000 1.374 218 I CB -0.361 37.474 38.000 -0.276 0.000 1.057 218 I HN 0.521 nan 8.210 nan 0.000 0.413 219 E N 1.349 121.463 120.200 -0.144 0.000 2.085 219 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 219 E C 2.296 178.846 176.600 -0.082 0.000 0.994 219 E CA 1.189 57.523 56.400 -0.110 0.000 0.801 219 E CB 0.005 29.651 29.700 -0.090 0.000 0.743 219 E HN 0.484 nan 8.360 nan 0.000 0.453 220 L N -0.265 120.917 121.223 -0.067 0.000 2.291 220 L HA -0.059 4.281 4.340 -0.000 0.000 0.214 220 L C 2.427 179.279 176.870 -0.030 0.000 1.120 220 L CA 0.827 55.647 54.840 -0.033 0.000 0.799 220 L CB -0.338 41.712 42.059 -0.015 0.000 0.925 220 L HN 0.187 nan 8.230 nan 0.000 0.446 221 A N 0.131 122.902 122.820 -0.081 0.000 1.924 221 A HA -0.059 4.261 4.320 -0.000 0.000 0.211 221 A C 2.330 179.849 177.584 -0.108 0.000 1.198 221 A CA 1.261 53.188 52.037 -0.183 0.000 0.657 221 A CB -0.429 18.251 19.000 -0.532 0.000 0.852 221 A HN 0.407 nan 8.150 nan 0.000 0.454 222 T N -4.998 109.489 114.554 -0.112 0.000 3.044 222 T HA 0.405 4.755 4.350 -0.000 0.000 0.255 222 T C 1.494 176.164 174.700 -0.050 0.000 1.073 222 T CA 1.291 63.349 62.100 -0.070 0.000 1.125 222 T CB 0.330 69.137 68.868 -0.102 0.000 0.908 222 T HN 1.635 nan 8.240 nan 0.000 0.480 223 G N 0.964 109.719 108.800 -0.075 0.000 2.194 223 G HA2 0.213 4.173 3.960 -0.000 0.000 0.236 223 G HA3 0.213 4.173 3.960 -0.000 0.000 0.236 223 G C 0.180 174.986 174.900 -0.157 0.000 0.987 223 G CA -0.283 44.763 45.100 -0.091 0.000 0.635 223 G HN 1.430 nan 8.290 nan 0.000 0.520 224 A N -1.056 121.646 122.820 -0.198 0.000 2.610 224 A HA 1.018 5.338 4.320 -0.000 0.000 0.291 224 A C 0.079 177.561 177.584 -0.170 0.000 1.086 224 A CA 0.381 52.258 52.037 -0.266 0.000 0.677 224 A CB 0.532 19.121 19.000 -0.686 0.000 1.278 224 A HN 2.081 nan 8.150 nan 0.000 0.414 225 A N 1.173 123.945 122.820 -0.081 0.000 2.445 225 A HA 0.584 4.904 4.320 -0.000 0.000 0.242 225 A C -1.481 176.113 177.584 0.017 0.000 1.075 225 A CA -0.855 51.168 52.037 -0.023 0.000 0.777 225 A CB -0.471 18.561 19.000 0.053 0.000 1.013 225 A HN 0.509 nan 8.150 nan 0.000 0.493 226 P HA -0.167 nan 4.420 nan 0.000 0.217 226 P C 0.029 177.206 177.300 -0.206 0.000 1.151 226 P CA 1.755 64.678 63.100 -0.294 0.000 0.849 226 P CB -0.074 31.221 31.700 -0.675 0.000 0.787 227 Y N -2.895 117.533 120.300 0.213 0.000 2.751 227 Y HA 0.160 4.710 4.550 -0.000 0.000 0.289 227 Y C 1.909 177.955 175.900 0.244 0.000 1.110 227 Y CA -0.573 57.688 58.100 0.268 0.000 1.251 227 Y CB -1.154 37.402 38.460 0.160 0.000 1.178 227 Y HN 0.232 nan 8.280 nan 0.000 0.540 228 H N -1.085 118.107 119.070 0.203 0.000 2.457 228 H HA -0.101 4.455 4.556 -0.000 0.000 0.297 228 H C 1.484 176.860 175.328 0.080 0.000 1.092 228 H CA 1.582 57.700 56.048 0.117 0.000 1.309 228 H CB 0.053 29.843 29.762 0.047 0.000 1.382 228 H HN 0.154 nan 8.280 nan 0.000 0.535 229 K N -0.069 120.016 120.400 -0.526 0.000 2.418 229 K HA 0.028 4.348 4.320 -0.000 0.000 0.195 229 K C -0.490 175.883 176.600 -0.378 0.000 1.035 229 K CA 0.073 56.049 56.287 -0.518 0.000 1.003 229 K CB 0.228 32.289 32.500 -0.732 0.000 0.793 229 K HN 0.302 nan 8.250 nan 0.000 0.494 230 Y N 1.317 121.585 120.300 -0.054 0.000 2.335 230 Y HA 0.194 4.744 4.550 -0.000 0.000 0.323 230 Y C -1.993 173.902 175.900 -0.009 0.000 1.224 230 Y CA -2.980 55.106 58.100 -0.024 0.000 1.241 230 Y CB 0.063 38.513 38.460 -0.017 0.000 1.235 230 Y HN -0.067 nan 8.280 nan 0.000 0.492 231 P HA 0.072 nan 4.420 nan 0.000 0.269 231 P C -2.107 175.237 177.300 0.073 0.000 1.215 231 P CA -1.094 62.053 63.100 0.079 0.000 0.780 231 P CB 0.317 32.050 31.700 0.054 0.000 0.898 232 P HA -0.201 nan 4.420 nan 0.000 0.216 232 P C 1.580 178.884 177.300 0.007 0.000 1.157 232 P CA 1.953 65.073 63.100 0.033 0.000 0.880 232 P CB -0.321 31.391 31.700 0.021 0.000 0.791 233 M N -1.441 118.157 119.600 -0.003 0.000 2.229 233 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 233 M C 1.981 178.250 176.300 -0.052 0.000 1.063 233 M CA 1.564 56.847 55.300 -0.027 0.000 1.114 233 M CB -1.264 31.323 32.600 -0.023 0.000 1.387 233 M HN -0.145 nan 8.290 nan 0.000 0.420 234 K N 0.507 120.883 120.400 -0.039 0.000 2.103 234 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 234 K C 1.797 178.275 176.600 -0.202 0.000 1.052 234 K CA 0.849 57.075 56.287 -0.102 0.000 0.945 234 K CB -0.480 32.002 32.500 -0.029 0.000 0.722 234 K HN 0.114 nan 8.250 nan 0.000 0.443 235 V N 1.416 121.270 119.914 -0.100 0.000 2.332 235 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 235 V C 2.310 178.314 176.094 -0.149 0.000 1.055 235 V CA 1.953 64.188 62.300 -0.108 0.000 1.038 235 V CB -0.531 31.336 31.823 0.072 0.000 0.651 235 V HN 0.414 nan 8.190 nan 0.000 0.450 236 L N -1.047 120.116 121.223 -0.101 0.000 2.093 236 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 236 L C 2.381 179.164 176.870 -0.145 0.000 1.085 236 L CA 1.750 56.528 54.840 -0.104 0.000 0.755 236 L CB -0.245 41.766 42.059 -0.079 0.000 0.904 236 L HN 0.175 nan 8.230 nan 0.000 0.435 237 M N -0.587 118.914 119.600 -0.164 0.000 2.200 237 M HA -0.119 4.361 4.480 -0.000 0.000 0.265 237 M C 2.341 178.501 176.300 -0.234 0.000 1.066 237 M CA 1.571 56.768 55.300 -0.171 0.000 1.127 237 M CB -0.910 31.601 32.600 -0.148 0.000 1.379 237 M HN 0.338 nan 8.290 nan 0.000 0.420 238 L N -0.342 120.658 121.223 -0.372 0.000 2.083 238 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 238 L C 2.398 179.030 176.870 -0.397 0.000 1.083 238 L CA 1.204 55.722 54.840 -0.536 0.000 0.752 238 L CB -0.817 40.589 42.059 -1.090 0.000 0.899 238 L HN 0.310 nan 8.230 nan 0.000 0.433 239 T N -0.299 114.085 114.554 -0.284 0.000 2.857 239 T HA -0.070 4.280 4.350 -0.000 0.000 0.266 239 T C 1.855 176.513 174.700 -0.070 0.000 1.048 239 T CA 1.042 63.110 62.100 -0.054 0.000 1.139 239 T CB -0.049 68.825 68.868 0.010 0.000 0.874 239 T HN 0.201 nan 8.240 nan 0.000 0.455 240 L N 0.180 121.332 121.223 -0.119 0.000 2.307 240 L HA 0.148 4.488 4.340 -0.000 0.000 0.211 240 L C 2.573 179.391 176.870 -0.087 0.000 1.099 240 L CA 0.785 55.558 54.840 -0.111 0.000 0.816 240 L CB -0.252 41.735 42.059 -0.119 0.000 0.952 240 L HN 0.205 nan 8.230 nan 0.000 0.455 241 Q N -0.571 119.172 119.800 -0.096 0.000 2.402 241 Q HA 0.106 4.446 4.340 -0.000 0.000 0.206 241 Q C -0.050 175.916 176.000 -0.057 0.000 0.919 241 Q CA 0.243 55.999 55.803 -0.079 0.000 0.923 241 Q CB 0.580 29.262 28.738 -0.094 0.000 1.048 241 Q HN 0.448 nan 8.270 nan 0.000 0.515 242 N N 0.485 119.156 118.700 -0.049 0.000 2.457 242 N HA 0.181 4.921 4.740 -0.000 0.000 0.290 242 N C -0.979 174.553 175.510 0.036 0.000 1.232 242 N CA -0.507 52.537 53.050 -0.009 0.000 0.852 242 N CB 1.031 39.511 38.487 -0.011 0.000 1.313 242 N HN -0.084 nan 8.380 nan 0.000 0.522 243 D N 1.047 121.477 120.400 0.050 0.000 2.400 243 D HA 0.160 4.800 4.640 -0.000 0.000 0.238 243 D C -1.980 174.397 176.300 0.128 0.000 1.157 243 D CA -0.350 53.693 54.000 0.073 0.000 0.889 243 D CB -0.033 40.795 40.800 0.048 0.000 1.199 243 D HN 0.179 nan 8.370 nan 0.000 0.436 244 P HA 0.076 nan 4.420 nan 0.000 0.265 244 P C -2.200 175.143 177.300 0.072 0.000 1.187 244 P CA -0.618 62.610 63.100 0.213 0.000 0.766 244 P CB -0.190 31.613 31.700 0.170 0.000 0.820 245 P HA 0.150 nan 4.420 nan 0.000 0.274 245 P C -0.581 176.609 177.300 -0.183 0.000 1.256 245 P CA -0.151 62.896 63.100 -0.088 0.000 0.795 245 P CB 0.751 32.325 31.700 -0.211 0.000 1.038 246 S N -1.036 114.551 115.700 -0.190 0.000 2.851 246 S HA 0.354 4.824 4.470 -0.000 0.000 0.313 246 S C 1.289 175.754 174.600 -0.226 0.000 1.163 246 S CA -0.882 57.188 58.200 -0.217 0.000 0.850 246 S CB 0.347 63.451 63.200 -0.160 0.000 1.245 246 S HN 0.235 nan 8.310 nan 0.000 0.558 247 L N 0.567 121.648 121.223 -0.236 0.000 2.079 247 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 247 L C 2.389 179.178 176.870 -0.134 0.000 1.081 247 L CA 1.670 56.384 54.840 -0.211 0.000 0.752 247 L CB -0.636 41.295 42.059 -0.213 0.000 0.896 247 L HN 0.711 nan 8.230 nan 0.000 0.433 248 E N -0.809 119.331 120.200 -0.099 0.000 2.338 248 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 248 E C 0.504 177.073 176.600 -0.052 0.000 1.007 248 E CA 0.476 56.843 56.400 -0.055 0.000 0.849 248 E CB 0.189 29.868 29.700 -0.035 0.000 0.774 248 E HN 0.351 nan 8.360 nan 0.000 0.506 259 K N 0.652 120.979 120.400 -0.123 0.000 3.129 259 K HA 0.401 4.721 4.320 -0.000 0.000 0.224 259 K C -0.461 175.825 176.600 -0.523 0.000 1.249 259 K CA -0.110 55.997 56.287 -0.300 0.000 1.177 259 K CB 0.160 32.453 32.500 -0.344 0.000 1.393 259 K HN 0.183 nan 8.250 nan 0.000 0.459 260 Y N -0.124 120.200 120.300 0.039 0.000 2.731 260 Y HA 0.223 4.773 4.550 -0.000 0.000 0.269 260 Y C 1.492 177.464 175.900 0.119 0.000 1.156 260 Y CA -0.408 57.745 58.100 0.089 0.000 1.191 260 Y CB 0.085 38.660 38.460 0.192 0.000 1.382 260 Y HN 0.392 nan 8.280 nan 0.000 0.477 261 G N 3.143 112.081 108.800 0.230 0.000 2.515 261 G HA2 0.099 4.059 3.960 -0.000 0.000 0.293 261 G HA3 0.099 4.059 3.960 -0.000 0.000 0.293 261 G C 0.294 175.266 174.900 0.121 0.000 0.686 261 G CA 0.841 46.027 45.100 0.143 0.000 1.463 261 G HN 0.055 nan 8.290 nan 0.000 0.310 262 K N -0.136 120.354 120.400 0.150 0.000 1.667 262 K HA 0.206 4.526 4.320 -0.000 0.000 0.287 262 K C 2.102 178.790 176.600 0.147 0.000 0.799 262 K CA 0.215 56.583 56.287 0.136 0.000 0.408 262 K CB -0.299 32.293 32.500 0.153 0.000 2.856 262 K HN 0.277 nan 8.250 nan 0.000 1.006 263 S N 0.490 116.310 115.700 0.200 0.000 2.515 263 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 263 S C 1.877 176.614 174.600 0.228 0.000 0.987 263 S CA 0.619 58.973 58.200 0.257 0.000 0.936 263 S CB -0.318 63.061 63.200 0.297 0.000 0.766 263 S HN 0.424 nan 8.310 nan 0.000 0.528 264 F N 3.116 123.028 119.950 -0.064 0.000 2.134 264 F HA 0.071 4.598 4.527 -0.000 0.000 0.299 264 F C 2.351 177.935 175.800 -0.360 0.000 1.097 264 F CA 1.094 58.812 58.000 -0.470 0.000 1.264 264 F CB -0.369 38.434 39.000 -0.328 0.000 1.001 264 F HN 0.098 nan 8.300 nan 0.000 0.479 265 R N -0.030 120.317 120.500 -0.255 0.000 2.115 265 R HA -0.107 4.233 4.340 -0.000 0.000 0.226 265 R C 2.316 178.475 176.300 -0.236 0.000 1.100 265 R CA 1.257 57.164 56.100 -0.321 0.000 0.980 265 R CB -0.345 29.869 30.300 -0.143 0.000 0.875 265 R HN 0.230 nan 8.270 nan 0.000 0.445 266 K N 0.503 120.845 120.400 -0.095 0.000 2.057 266 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 266 K C 2.153 178.716 176.600 -0.061 0.000 1.050 266 K CA 1.072 57.357 56.287 -0.003 0.000 0.935 266 K CB 0.028 32.609 32.500 0.136 0.000 0.715 266 K HN 0.063 nan 8.250 nan 0.000 0.439 267 M N 0.995 120.457 119.600 -0.229 0.000 2.117 267 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 267 M C 1.813 177.889 176.300 -0.373 0.000 1.065 267 M CA 1.572 56.556 55.300 -0.527 0.000 1.114 267 M CB -0.293 31.839 32.600 -0.780 0.000 1.361 267 M HN 0.176 nan 8.290 nan 0.000 0.408 268 I N 0.362 120.645 120.570 -0.480 0.000 2.226 268 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 268 I C 2.488 178.416 176.117 -0.314 0.000 1.100 268 I CA 1.637 62.659 61.300 -0.463 0.000 1.374 268 I CB -0.394 37.214 38.000 -0.653 0.000 1.057 268 I HN 0.405 nan 8.210 nan 0.000 0.413 269 S N 0.948 116.500 115.700 -0.248 0.000 2.423 269 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 269 S C 1.947 176.490 174.600 -0.096 0.000 1.014 269 S CA 0.774 58.878 58.200 -0.160 0.000 0.965 269 S CB -0.735 62.398 63.200 -0.111 0.000 0.785 269 S HN 0.402 nan 8.310 nan 0.000 0.495 270 L N 0.597 121.773 121.223 -0.077 0.000 2.056 270 L HA -0.070 4.270 4.340 -0.000 0.000 0.207 270 L C 2.819 179.684 176.870 -0.008 0.000 1.078 270 L CA 1.068 55.899 54.840 -0.016 0.000 0.749 270 L CB -0.816 41.251 42.059 0.014 0.000 0.901 270 L HN 0.443 nan 8.230 nan 0.000 0.433 271 C N -0.370 118.901 119.300 -0.049 0.000 2.466 271 C HA -0.052 4.408 4.460 -0.000 0.000 0.278 271 C C 1.663 176.607 174.990 -0.076 0.000 1.288 271 C CA -0.076 58.928 59.018 -0.024 0.000 1.722 271 C CB -0.665 27.057 27.740 -0.030 0.000 2.017 271 C HN 0.279 nan 8.230 nan 0.000 0.488 272 L N 2.102 123.176 121.223 -0.249 0.000 2.423 272 L HA 0.235 4.575 4.340 -0.000 0.000 0.249 272 L C -0.241 176.622 176.870 -0.012 0.000 1.276 272 L CA 0.502 55.063 54.840 -0.465 0.000 1.199 272 L CB -0.784 40.837 42.059 -0.729 0.000 1.407 272 L HN 0.506 nan 8.230 nan 0.000 0.410 273 Q N 0.681 120.631 119.800 0.249 0.000 2.353 273 Q HA 0.298 4.638 4.340 -0.000 0.000 0.268 273 Q C 0.301 176.500 176.000 0.331 0.000 1.045 273 Q CA -0.911 55.038 55.803 0.244 0.000 0.811 273 Q CB 2.745 31.555 28.738 0.121 0.000 1.305 273 Q HN 0.164 nan 8.270 nan 0.000 0.447 274 K N 0.726 121.253 120.400 0.212 0.000 2.063 274 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 274 K C 0.313 176.897 176.600 -0.027 0.000 1.048 274 K CA 1.174 57.487 56.287 0.043 0.000 0.928 274 K CB -0.028 32.478 32.500 0.010 0.000 0.713 274 K HN 0.610 nan 8.250 nan 0.000 0.442 275 D N 1.324 121.730 120.400 0.009 0.000 2.336 275 D HA 0.044 4.684 4.640 -0.000 0.000 0.249 275 D C -1.620 174.674 176.300 -0.011 0.000 1.213 275 D CA -2.290 51.699 54.000 -0.018 0.000 0.870 275 D CB 1.299 42.094 40.800 -0.009 0.000 1.076 275 D HN -0.095 nan 8.370 nan 0.000 0.483 276 P HA -0.173 nan 4.420 nan 0.000 0.219 276 P C 1.050 178.301 177.300 -0.082 0.000 1.146 276 P CA 0.755 63.813 63.100 -0.070 0.000 0.808 276 P CB 0.525 32.152 31.700 -0.122 0.000 0.779 277 E N 1.101 121.262 120.200 -0.065 0.000 2.110 277 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 277 E C 1.912 178.503 176.600 -0.015 0.000 0.988 277 E CA 1.497 57.868 56.400 -0.048 0.000 0.804 277 E CB -0.564 29.117 29.700 -0.032 0.000 0.745 277 E HN 0.174 nan 8.360 nan 0.000 0.458 278 K N -0.106 120.294 120.400 -0.000 0.000 2.288 278 K HA 0.022 4.342 4.320 -0.000 0.000 0.201 278 K C 0.526 177.146 176.600 0.034 0.000 1.048 278 K CA 0.234 56.534 56.287 0.021 0.000 0.956 278 K CB 0.033 32.549 32.500 0.026 0.000 0.746 278 K HN 0.008 nan 8.250 nan 0.000 0.461 279 R N 1.920 122.440 120.500 0.032 0.000 2.643 279 R HA 0.053 4.393 4.340 -0.000 0.000 0.270 279 R C -2.291 174.043 176.300 0.056 0.000 1.061 279 R CA -1.329 54.801 56.100 0.050 0.000 1.107 279 R CB -0.071 30.262 30.300 0.054 0.000 0.999 279 R HN 0.034 nan 8.270 nan 0.000 0.460 280 P HA 0.023 nan 4.420 nan 0.000 0.276 280 P C -0.323 177.060 177.300 0.139 0.000 1.252 280 P CA -0.426 62.734 63.100 0.100 0.000 0.802 280 P CB 0.678 32.438 31.700 0.101 0.000 1.035 281 T N -2.663 111.992 114.554 0.169 0.000 2.754 281 T HA 0.334 4.684 4.350 -0.000 0.000 0.286 281 T C 1.537 176.315 174.700 0.130 0.000 0.997 281 T CA 0.094 62.332 62.100 0.231 0.000 0.982 281 T CB 0.021 68.984 68.868 0.159 0.000 1.027 281 T HN 0.401 nan 8.240 nan 0.000 0.529 282 A N 0.845 123.742 122.820 0.130 0.000 1.902 282 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 282 A C 2.675 180.222 177.584 -0.062 0.000 1.181 282 A CA 1.844 53.873 52.037 -0.014 0.000 0.623 282 A CB -1.585 17.392 19.000 -0.038 0.000 0.818 282 A HN 1.235 nan 8.150 nan 0.000 0.443 283 A N -0.187 122.617 122.820 -0.028 0.000 1.877 283 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 283 A C 1.918 179.506 177.584 0.006 0.000 1.186 283 A CA 1.676 53.696 52.037 -0.028 0.000 0.620 283 A CB -0.565 18.422 19.000 -0.023 0.000 0.822 283 A HN 0.626 nan 8.150 nan 0.000 0.443 284 E N -0.901 119.322 120.200 0.038 0.000 2.110 284 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 284 E C 1.848 178.510 176.600 0.103 0.000 0.988 284 E CA 1.144 57.587 56.400 0.071 0.000 0.804 284 E CB -0.191 29.560 29.700 0.084 0.000 0.745 284 E HN 0.455 nan 8.360 nan 0.000 0.458 285 L N 0.578 121.848 121.223 0.079 0.000 2.217 285 L HA -0.066 4.274 4.340 -0.000 0.000 0.211 285 L C 1.964 178.891 176.870 0.095 0.000 1.107 285 L CA 0.951 55.861 54.840 0.117 0.000 0.783 285 L CB -0.166 41.914 42.059 0.035 0.000 0.919 285 L HN 0.118 nan 8.230 nan 0.000 0.442 286 L N -0.784 120.405 121.223 -0.056 0.000 2.353 286 L HA -0.099 4.241 4.340 -0.000 0.000 0.220 286 L C 2.175 179.060 176.870 0.025 0.000 1.133 286 L CA 1.138 55.882 54.840 -0.160 0.000 0.798 286 L CB -0.541 41.428 42.059 -0.151 0.000 0.922 286 L HN 0.240 nan 8.230 nan 0.000 0.445 287 R N -1.421 119.159 120.500 0.132 0.000 0.642 287 R HA 0.121 4.461 4.340 -0.000 0.000 0.048 287 R C -0.089 176.449 176.300 0.397 0.000 0.504 287 R CA -0.087 56.133 56.100 0.199 0.000 2.167 287 R CB -0.590 29.797 30.300 0.146 0.000 0.523 287 R HN 0.229 nan 8.270 nan 0.000 0.801 288 H N -0.170 119.033 119.070 0.222 0.000 4.198 288 H HA -0.133 4.423 4.556 -0.000 0.000 0.264 288 H C 0.726 176.196 175.328 0.237 0.000 0.612 288 H CA 0.536 56.732 56.048 0.246 0.000 0.737 288 H CB 0.422 30.384 29.762 0.335 0.000 1.170 288 H HN 0.426 nan 8.280 nan 0.000 0.303 289 K N 3.974 124.362 120.400 -0.020 0.000 2.152 289 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 289 K C 2.047 178.766 176.600 0.199 0.000 1.048 289 K CA 1.923 58.252 56.287 0.070 0.000 0.933 289 K CB -0.326 32.158 32.500 -0.027 0.000 0.721 289 K HN 0.517 nan 8.250 nan 0.000 0.447 290 F N 0.399 120.489 119.950 0.233 0.000 2.091 290 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 290 F C 1.770 177.531 175.800 -0.065 0.000 1.103 290 F CA 1.707 59.733 58.000 0.043 0.000 1.228 290 F CB -0.378 38.578 39.000 -0.074 0.000 0.984 290 F HN -0.058 nan 8.300 nan 0.000 0.477 291 F N 0.398 120.365 119.950 0.029 0.000 2.325 291 F HA 0.180 4.707 4.527 -0.000 0.000 0.299 291 F C 1.401 177.143 175.800 -0.097 0.000 1.090 291 F CA 0.915 58.840 58.000 -0.124 0.000 1.392 291 F CB -0.734 38.319 39.000 0.090 0.000 1.053 291 F HN 0.267 nan 8.300 nan 0.000 0.521 292 Q N 0.000 119.877 119.800 0.128 0.000 2.315 292 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 292 Q CA 0.000 nan 55.803 nan 0.000 1.022 292 Q CB 0.000 nan 28.738 nan 0.000 1.108 292 Q HN 0.000 nan 8.270 nan 0.000 0.481