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 3a5w_1_E DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAXXA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEEA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.237 177.300 -0.105 0.000 1.155 2 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 2 P CB 0.000 31.660 31.700 -0.067 0.000 0.726 3 G N -0.402 108.320 108.800 -0.130 0.000 2.703 3 G HA2 0.485 4.445 3.960 0.001 0.000 0.294 3 G HA3 0.485 4.445 3.960 0.001 0.000 0.294 3 G C -1.517 173.309 174.900 -0.123 0.000 1.451 3 G CA -0.258 44.752 45.100 -0.150 0.000 0.869 3 G HN -0.021 nan 8.290 nan 0.000 0.516 4 S N 1.203 116.853 115.700 -0.082 0.000 2.328 4 S HA 0.478 4.948 4.470 0.001 0.000 0.204 4 S C 0.391 174.988 174.600 -0.005 0.000 1.475 4 S CA -0.859 57.316 58.200 -0.042 0.000 1.148 4 S CB -0.829 62.351 63.200 -0.033 0.000 1.077 4 S HN 0.898 nan 8.310 nan 0.000 0.479 5 I N 1.936 122.516 120.570 0.017 0.000 2.612 5 I HA 0.683 4.853 4.170 0.001 0.000 0.295 5 I C -2.123 174.051 176.117 0.096 0.000 1.011 5 I CA -2.164 59.202 61.300 0.110 0.000 1.326 5 I CB 0.798 38.906 38.000 0.180 0.000 1.427 5 I HN 0.282 nan 8.210 nan 0.000 0.537 6 P HA 0.363 nan 4.420 nan 0.000 0.274 6 P C -1.106 176.279 177.300 0.141 0.000 1.256 6 P CA -0.333 62.801 63.100 0.057 0.000 0.795 6 P CB 1.248 32.904 31.700 -0.073 0.000 1.038 7 L N 0.131 121.411 121.223 0.095 0.000 2.354 7 L HA 0.472 4.812 4.340 0.001 0.000 0.264 7 L C 0.577 177.506 176.870 0.097 0.000 1.008 7 L CA -1.387 53.514 54.840 0.101 0.000 0.819 7 L CB 1.632 43.726 42.059 0.059 0.000 1.339 7 L HN 0.260 nan 8.230 nan 0.000 0.420 8 I N 1.799 122.426 120.570 0.095 0.000 2.752 8 I HA 0.055 4.225 4.170 0.001 0.000 0.289 8 I C 1.288 177.431 176.117 0.044 0.000 1.197 8 I CA 1.369 62.713 61.300 0.074 0.000 1.432 8 I CB 0.302 38.340 38.000 0.063 0.000 1.359 8 I HN 0.981 nan 8.210 nan 0.000 0.571 9 G N 4.182 112.999 108.800 0.029 0.000 2.254 9 G HA2 -0.200 3.760 3.960 0.001 0.000 0.225 9 G HA3 -0.200 3.760 3.960 0.001 0.000 0.225 9 G C 0.073 174.978 174.900 0.010 0.000 1.003 9 G CA -0.396 44.711 45.100 0.012 0.000 0.622 9 G HN 0.643 nan 8.290 nan 0.000 0.507 10 E N 1.053 121.265 120.200 0.020 0.000 2.319 10 E HA 0.512 4.862 4.350 0.001 0.000 0.268 10 E C 0.486 177.097 176.600 0.019 0.000 1.050 10 E CA -0.912 55.495 56.400 0.013 0.000 0.878 10 E CB 0.955 30.659 29.700 0.006 0.000 1.066 10 E HN 0.133 nan 8.360 nan 0.000 0.406 11 R N 1.717 122.227 120.500 0.017 0.000 2.538 11 R HA -0.011 4.329 4.340 0.001 0.000 0.282 11 R C -0.330 176.010 176.300 0.067 0.000 1.009 11 R CA 0.089 56.215 56.100 0.044 0.000 1.063 11 R CB 0.028 30.349 30.300 0.035 0.000 0.945 11 R HN 0.461 nan 8.270 nan 0.000 0.414 12 F N 6.413 126.345 119.950 -0.030 0.000 2.608 12 F HA 0.066 4.594 4.527 0.000 0.000 0.380 12 F C -1.569 174.223 175.800 -0.012 0.000 1.083 12 F CA -1.276 56.705 58.000 -0.032 0.000 1.266 12 F CB 0.346 39.355 39.000 0.015 0.000 1.076 12 F HN 0.431 nan 8.300 nan 0.000 0.574 13 P HA -0.030 nan 4.420 nan 0.000 0.266 13 P C -1.118 176.128 177.300 -0.091 0.000 1.195 13 P CA 0.037 62.942 63.100 -0.326 0.000 0.768 13 P CB 0.444 31.883 31.700 -0.435 0.000 0.838 14 E N 3.045 123.247 120.200 0.003 0.000 2.324 14 E HA 0.314 4.664 4.350 0.001 0.000 0.271 14 E C -0.192 176.433 176.600 0.042 0.000 1.028 14 E CA 0.010 56.451 56.400 0.067 0.000 0.890 14 E CB 0.022 29.749 29.700 0.045 0.000 1.004 14 E HN 0.367 nan 8.360 nan 0.000 0.431 15 M N 1.493 121.140 119.600 0.079 0.000 2.643 15 M HA 0.441 4.922 4.480 0.001 0.000 0.276 15 M C -1.316 175.012 176.300 0.045 0.000 1.200 15 M CA -0.945 54.385 55.300 0.049 0.000 0.863 15 M CB 1.845 34.477 32.600 0.053 0.000 1.711 15 M HN 0.272 nan 8.290 nan 0.000 0.492 16 E N 1.681 121.892 120.200 0.018 0.000 2.214 16 E HA 0.750 5.101 4.350 0.001 0.000 0.274 16 E C -1.499 175.098 176.600 -0.005 0.000 0.977 16 E CA -0.925 55.475 56.400 -0.001 0.000 0.827 16 E CB 2.331 32.027 29.700 -0.007 0.000 1.130 16 E HN 0.702 nan 8.360 nan 0.000 0.394 17 V N 0.227 120.125 119.914 -0.027 0.000 2.971 17 V HA 0.542 4.662 4.120 0.001 0.000 0.309 17 V C -0.582 175.486 176.094 -0.043 0.000 1.130 17 V CA -0.767 61.518 62.300 -0.024 0.000 0.964 17 V CB 1.830 33.645 31.823 -0.013 0.000 1.029 17 V HN 0.599 nan 8.190 nan 0.000 0.427 18 T N 3.687 118.222 114.554 -0.032 0.000 2.743 18 T HA 0.651 5.002 4.350 0.001 0.000 0.293 18 T C 0.282 174.965 174.700 -0.028 0.000 0.945 18 T CA 0.352 62.428 62.100 -0.040 0.000 1.030 18 T CB 0.738 69.578 68.868 -0.047 0.000 0.912 18 T HN 1.284 nan 8.240 nan 0.000 0.483 19 T N -0.918 113.618 114.554 -0.029 0.000 2.926 19 T HA 0.388 4.738 4.350 0.001 0.000 0.289 19 T C 0.700 175.411 174.700 0.018 0.000 1.054 19 T CA -0.924 61.174 62.100 -0.004 0.000 1.015 19 T CB 1.413 70.251 68.868 -0.051 0.000 1.167 19 T HN 0.414 nan 8.240 nan 0.000 0.526 20 D N -1.152 119.282 120.400 0.056 0.000 2.378 20 D HA -0.073 4.567 4.640 0.001 0.000 0.227 20 D C 0.932 177.362 176.300 0.217 0.000 1.012 20 D CA 0.737 54.792 54.000 0.092 0.000 0.905 20 D CB -0.660 40.214 40.800 0.122 0.000 0.895 20 D HN 0.854 nan 8.370 nan 0.000 0.532 21 H N -0.926 118.137 119.070 -0.013 0.000 2.652 21 H HA 0.436 4.992 4.556 0.001 0.000 0.274 21 H C 0.890 176.197 175.328 -0.036 0.000 1.021 21 H CA -0.230 55.807 56.048 -0.019 0.000 1.187 21 H CB 0.953 30.708 29.762 -0.012 0.000 1.505 21 H HN 0.292 nan 8.280 nan 0.000 0.530 22 G N 0.594 109.430 108.800 0.061 0.000 2.408 22 G HA2 -0.162 3.799 3.960 0.001 0.000 0.682 22 G HA3 -0.162 3.799 3.960 0.001 0.000 0.682 22 G C -1.208 173.668 174.900 -0.040 0.000 1.303 22 G CA -0.779 44.321 45.100 0.001 0.000 0.966 22 G HN 0.046 nan 8.290 nan 0.000 0.560 23 V N 1.037 120.919 119.914 -0.052 0.000 2.498 23 V HA 0.640 4.761 4.120 0.001 0.000 0.279 23 V C 0.950 176.972 176.094 -0.119 0.000 1.048 23 V CA 0.453 62.711 62.300 -0.070 0.000 0.967 23 V CB 0.591 32.388 31.823 -0.044 0.000 0.988 23 V HN 1.047 nan 8.190 nan 0.000 0.473 24 I N 1.370 121.845 120.570 -0.159 0.000 2.969 24 I HA 0.646 4.817 4.170 0.001 0.000 0.307 24 I C -0.669 175.354 176.117 -0.156 0.000 1.149 24 I CA -1.134 60.023 61.300 -0.239 0.000 1.008 24 I CB 2.261 39.937 38.000 -0.539 0.000 1.232 24 I HN 0.383 nan 8.210 nan 0.000 0.435 25 K N 4.419 124.746 120.400 -0.122 0.000 2.253 25 K HA 0.559 4.879 4.320 0.001 0.000 0.277 25 K C -1.284 175.281 176.600 -0.059 0.000 1.053 25 K CA -0.574 55.681 56.287 -0.053 0.000 0.892 25 K CB 0.988 33.480 32.500 -0.013 0.000 1.102 25 K HN 0.637 nan 8.250 nan 0.000 0.469 26 L N 6.710 127.926 121.223 -0.013 0.000 2.334 26 L HA 0.314 4.654 4.340 0.001 0.000 0.277 26 L C -1.449 175.540 176.870 0.198 0.000 1.075 26 L CA -1.878 52.977 54.840 0.026 0.000 0.804 26 L CB 1.424 43.544 42.059 0.101 0.000 1.174 26 L HN 0.572 nan 8.230 nan 0.000 0.438 27 P HA 0.033 nan 4.420 nan 0.000 0.255 27 P C 0.386 177.777 177.300 0.151 0.000 1.248 27 P CA 0.165 63.406 63.100 0.235 0.000 0.807 27 P CB 0.315 32.252 31.700 0.395 0.000 1.150 28 D N -0.056 120.397 120.400 0.089 0.000 2.170 28 D HA -0.251 4.390 4.640 0.001 0.000 0.193 28 D C 1.834 178.124 176.300 -0.017 0.000 1.004 28 D CA 1.544 55.568 54.000 0.040 0.000 0.860 28 D CB -1.267 39.549 40.800 0.026 0.000 0.931 28 D HN 0.344 nan 8.370 nan 0.000 0.448 29 H N -1.385 117.554 119.070 -0.217 0.000 2.422 29 H HA -0.145 4.412 4.556 0.001 0.000 0.298 29 H C 1.410 176.469 175.328 -0.448 0.000 1.098 29 H CA 1.628 57.443 56.048 -0.389 0.000 1.315 29 H CB -0.071 29.321 29.762 -0.616 0.000 1.382 29 H HN 0.334 nan 8.280 nan 0.000 0.523 30 Y N -1.871 118.416 120.300 -0.021 0.000 2.301 30 Y HA -0.003 4.547 4.550 0.001 0.000 0.295 30 Y C 2.624 178.547 175.900 0.039 0.000 1.126 30 Y CA 0.524 58.626 58.100 0.003 0.000 1.154 30 Y CB -0.130 38.381 38.460 0.084 0.000 1.075 30 Y HN -0.027 nan 8.280 nan 0.000 0.534 31 V N 0.309 120.331 119.914 0.181 0.000 2.363 31 V HA -0.356 3.764 4.120 0.001 0.000 0.254 31 V C 2.191 178.315 176.094 0.050 0.000 1.074 31 V CA 2.423 64.785 62.300 0.104 0.000 1.069 31 V CB -0.967 30.904 31.823 0.081 0.000 0.659 31 V HN 0.587 nan 8.190 nan 0.000 0.455 32 S N -1.486 114.217 115.700 0.005 0.000 2.548 32 S HA 0.021 4.491 4.470 0.001 0.000 0.215 32 S C 1.532 176.114 174.600 -0.029 0.000 0.976 32 S CA 0.213 58.401 58.200 -0.020 0.000 0.908 32 S CB 0.045 63.216 63.200 -0.049 0.000 0.781 32 S HN 0.704 nan 8.310 nan 0.000 0.519 33 Q N 0.446 120.234 119.800 -0.020 0.000 2.319 33 Q HA 0.332 4.672 4.340 0.001 0.000 0.202 33 Q C 1.108 177.148 176.000 0.066 0.000 0.896 33 Q CA 0.245 56.052 55.803 0.007 0.000 0.942 33 Q CB 0.422 29.156 28.738 -0.007 0.000 1.083 33 Q HN 0.735 nan 8.270 nan 0.000 0.510 34 G N 1.591 110.442 108.800 0.086 0.000 2.136 34 G HA2 -0.216 3.745 3.960 0.001 0.000 0.242 34 G HA3 -0.216 3.745 3.960 0.001 0.000 0.242 34 G C -0.139 174.875 174.900 0.190 0.000 0.989 34 G CA -0.050 45.121 45.100 0.118 0.000 0.682 34 G HN 0.018 nan 8.290 nan 0.000 0.522 35 K N -0.454 120.083 120.400 0.227 0.000 2.182 35 K HA 0.437 4.757 4.320 0.001 0.000 0.262 35 K C 0.055 176.871 176.600 0.361 0.000 0.957 35 K CA -0.817 55.656 56.287 0.310 0.000 0.842 35 K CB 1.092 33.780 32.500 0.314 0.000 1.099 35 K HN 0.153 nan 8.250 nan 0.000 0.438 36 W N 3.180 124.529 121.300 0.081 0.000 2.093 36 W HA 0.231 4.891 4.660 0.001 0.000 0.352 36 W C 0.575 177.104 176.519 0.016 0.000 1.294 36 W CA -0.148 57.210 57.345 0.022 0.000 1.290 36 W CB -0.040 29.411 29.460 -0.016 0.000 1.149 36 W HN 0.451 nan 8.180 nan 0.000 0.606 37 F N -1.046 118.893 119.950 -0.019 0.000 2.601 37 F HA 0.760 5.287 4.527 0.000 0.000 0.309 37 F C -1.371 174.345 175.800 -0.140 0.000 1.089 37 F CA -1.743 56.096 58.000 -0.270 0.000 0.940 37 F CB 0.681 39.219 39.000 -0.770 0.000 1.273 37 F HN -0.054 nan 8.300 nan 0.000 0.450 38 V N 4.287 124.193 119.914 -0.013 0.000 2.347 38 V HA 0.380 4.500 4.120 0.001 0.000 0.280 38 V C -0.801 175.323 176.094 0.050 0.000 1.021 38 V CA -0.597 61.694 62.300 -0.015 0.000 0.847 38 V CB 1.250 33.030 31.823 -0.072 0.000 0.990 38 V HN 0.731 nan 8.190 nan 0.000 0.444 39 L N 8.278 129.589 121.223 0.145 0.000 2.265 39 L HA 0.675 5.015 4.340 0.001 0.000 0.289 39 L C -0.644 176.313 176.870 0.144 0.000 1.033 39 L CA -0.436 54.457 54.840 0.089 0.000 0.814 39 L CB 0.431 42.621 42.059 0.217 0.000 1.203 39 L HN 0.526 nan 8.230 nan 0.000 0.423 40 F N 2.287 122.154 119.950 -0.138 0.000 2.538 40 F HA 0.883 5.411 4.527 0.001 0.000 0.325 40 F C 0.122 175.943 175.800 0.036 0.000 1.066 40 F CA -0.813 57.134 58.000 -0.087 0.000 0.946 40 F CB 1.481 40.336 39.000 -0.241 0.000 1.199 40 F HN 0.575 nan 8.300 nan 0.000 0.473 41 S N 0.893 116.709 115.700 0.193 0.000 2.607 41 S HA 0.694 5.164 4.470 0.001 0.000 0.303 41 S C -1.325 173.481 174.600 0.342 0.000 1.086 41 S CA -0.538 57.781 58.200 0.198 0.000 0.995 41 S CB 1.502 64.823 63.200 0.202 0.000 1.084 41 S HN 1.151 nan 8.310 nan 0.000 0.507 42 H N -0.033 119.165 119.070 0.215 0.000 2.894 42 H HA 0.476 5.033 4.556 0.001 0.000 0.367 42 H C -2.896 172.534 175.328 0.170 0.000 1.144 42 H CA -1.832 54.365 56.048 0.249 0.000 1.180 42 H CB 1.216 31.227 29.762 0.416 0.000 1.758 42 H HN 0.434 nan 8.280 nan 0.000 0.541 43 P HA -0.003 nan 4.420 nan 0.000 0.216 43 P C 0.155 177.337 177.300 -0.195 0.000 1.150 43 P CA 1.571 64.670 63.100 -0.001 0.000 0.837 43 P CB 0.505 32.226 31.700 0.034 0.000 0.786 44 A N -0.980 121.698 122.820 -0.237 0.000 2.577 44 A HA 0.420 4.740 4.320 0.001 0.000 0.297 44 A C -1.282 176.121 177.584 -0.301 0.000 1.060 44 A CA -0.642 51.197 52.037 -0.331 0.000 0.697 44 A CB 0.597 19.283 19.000 -0.522 0.000 1.281 44 A HN -0.186 nan 8.150 nan 0.000 0.402 45 D N 0.217 120.337 120.400 -0.467 0.000 2.368 45 D HA 0.470 5.111 4.640 0.001 0.000 0.240 45 D C 0.390 176.026 176.300 -1.106 0.000 1.169 45 D CA 0.503 53.782 54.000 -1.201 0.000 0.906 45 D CB -0.173 40.249 40.800 -0.630 0.000 1.187 45 D HN 0.523 nan 8.370 nan 0.000 0.435 46 F N -1.561 117.270 119.950 -1.865 0.000 3.048 46 F HA -0.264 4.263 4.527 0.001 0.000 0.269 46 F C 0.757 176.203 175.800 -0.590 0.000 0.960 46 F CA 0.689 58.081 58.000 -1.014 0.000 0.909 46 F CB -2.183 36.430 39.000 -0.645 0.000 0.837 46 F HN 0.190 nan 8.300 nan 0.000 0.768 47 T N -3.037 111.282 114.554 -0.392 0.000 2.908 47 T HA 0.609 4.959 4.350 0.001 0.000 0.290 47 T C -1.442 173.252 174.700 -0.011 0.000 1.034 47 T CA -1.661 60.347 62.100 -0.154 0.000 1.010 47 T CB 2.986 71.773 68.868 -0.135 0.000 1.068 47 T HN -0.188 nan 8.240 nan 0.000 0.481 48 P HA 0.045 nan 4.420 nan 0.000 0.218 48 P C 1.605 178.978 177.300 0.122 0.000 1.152 48 P CA 0.365 63.508 63.100 0.072 0.000 0.826 48 P CB -0.045 31.684 31.700 0.047 0.000 0.790 49 V N 0.231 120.215 119.914 0.117 0.000 2.453 49 V HA -0.186 3.934 4.120 0.001 0.000 0.247 49 V C 2.759 178.972 176.094 0.198 0.000 1.048 49 V CA 1.783 64.162 62.300 0.131 0.000 1.049 49 V CB -1.303 30.585 31.823 0.109 0.000 0.672 49 V HN 0.158 nan 8.190 nan 0.000 0.457 50 C N -0.342 119.112 119.300 0.256 0.000 2.446 50 C HA -0.138 4.322 4.460 0.001 0.000 0.277 50 C C 2.913 178.184 174.990 0.469 0.000 1.275 50 C CA 1.398 60.660 59.018 0.407 0.000 1.727 50 C CB -1.435 26.572 27.740 0.445 0.000 2.010 50 C HN 0.586 nan 8.230 nan 0.000 0.486 51 T N 1.570 116.363 114.554 0.397 0.000 2.708 51 T HA -0.200 4.150 4.350 0.001 0.000 0.266 51 T C 2.025 176.864 174.700 0.231 0.000 1.037 51 T CA 2.457 64.723 62.100 0.276 0.000 1.146 51 T CB -0.812 68.233 68.868 0.296 0.000 0.865 51 T HN 0.835 nan 8.240 nan 0.000 0.435 52 T N 1.516 116.193 114.554 0.206 0.000 2.624 52 T HA -0.235 4.115 4.350 0.001 0.000 0.268 52 T C 1.749 176.533 174.700 0.139 0.000 1.041 52 T CA 1.735 63.926 62.100 0.152 0.000 1.159 52 T CB -0.616 68.315 68.868 0.105 0.000 0.863 52 T HN 0.511 nan 8.240 nan 0.000 0.434 53 E N 0.397 120.700 120.200 0.172 0.000 2.058 53 E HA -0.053 4.297 4.350 0.001 0.000 0.194 53 E C 1.984 178.723 176.600 0.231 0.000 0.997 53 E CA 1.364 57.843 56.400 0.131 0.000 0.801 53 E CB -0.372 29.432 29.700 0.172 0.000 0.746 53 E HN 0.549 nan 8.360 nan 0.000 0.450 54 F N 0.456 120.513 119.950 0.178 0.000 2.126 54 F HA -0.208 4.319 4.527 0.001 0.000 0.299 54 F C 2.325 178.216 175.800 0.150 0.000 1.096 54 F CA 0.849 58.972 58.000 0.205 0.000 1.255 54 F CB -0.521 38.421 39.000 -0.097 0.000 0.997 54 F HN -0.106 nan 8.300 nan 0.000 0.479 55 V N -1.545 118.512 119.914 0.238 0.000 2.453 55 V HA -0.246 3.875 4.120 0.001 0.000 0.247 55 V C 2.483 178.651 176.094 0.123 0.000 1.048 55 V CA 1.860 64.245 62.300 0.142 0.000 1.049 55 V CB -0.570 31.319 31.823 0.110 0.000 0.672 55 V HN 0.378 nan 8.190 nan 0.000 0.457 56 S N -0.461 115.288 115.700 0.081 0.000 2.359 56 S HA -0.205 4.265 4.470 0.001 0.000 0.224 56 S C 1.876 176.467 174.600 -0.015 0.000 1.035 56 S CA 1.878 60.066 58.200 -0.019 0.000 1.018 56 S CB -0.415 62.703 63.200 -0.137 0.000 0.876 56 S HN 0.539 nan 8.310 nan 0.000 0.448 57 F N 1.645 121.563 119.950 -0.053 0.000 2.126 57 F HA -0.061 4.466 4.527 0.001 0.000 0.299 57 F C 2.596 178.512 175.800 0.194 0.000 1.096 57 F CA 0.998 58.974 58.000 -0.040 0.000 1.255 57 F CB -0.555 38.226 39.000 -0.365 0.000 0.997 57 F HN 0.290 nan 8.300 nan 0.000 0.479 58 A N 0.117 123.195 122.820 0.430 0.000 1.898 58 A HA -0.171 4.149 4.320 0.001 0.000 0.216 58 A C 2.232 179.962 177.584 0.243 0.000 1.181 58 A CA 1.309 53.528 52.037 0.304 0.000 0.620 58 A CB -0.634 18.436 19.000 0.117 0.000 0.819 58 A HN 0.262 nan 8.150 nan 0.000 0.442 59 R N -0.671 119.935 120.500 0.176 0.000 2.159 59 R HA -0.092 4.248 4.340 0.001 0.000 0.237 59 R C 1.494 177.889 176.300 0.160 0.000 1.131 59 R CA 1.496 57.678 56.100 0.137 0.000 0.982 59 R CB -0.183 30.165 30.300 0.080 0.000 0.868 59 R HN 0.470 nan 8.270 nan 0.000 0.453 60 R N -1.009 119.615 120.500 0.207 0.000 2.427 60 R HA 0.023 4.364 4.340 0.001 0.000 0.262 60 R C 1.104 177.622 176.300 0.364 0.000 0.943 60 R CA -0.134 56.081 56.100 0.192 0.000 1.081 60 R CB 0.070 30.422 30.300 0.087 0.000 1.166 60 R HN 0.197 nan 8.270 nan 0.000 0.534 61 Y N 2.010 122.481 120.300 0.285 0.000 2.145 61 Y HA -0.198 4.352 4.550 0.001 0.000 0.286 61 Y C 2.163 178.209 175.900 0.243 0.000 1.145 61 Y CA 1.664 59.954 58.100 0.317 0.000 1.148 61 Y CB 0.120 38.740 38.460 0.266 0.000 0.981 61 Y HN 0.061 nan 8.280 nan 0.000 0.507 62 E N -0.272 120.008 120.200 0.134 0.000 2.209 62 E HA -0.232 4.119 4.350 0.001 0.000 0.196 62 E C 1.408 178.002 176.600 -0.010 0.000 0.993 62 E CA 1.311 57.720 56.400 0.015 0.000 0.819 62 E CB -0.060 29.684 29.700 0.074 0.000 0.745 62 E HN 0.554 nan 8.360 nan 0.000 0.477 63 D N -0.266 120.137 120.400 0.006 0.000 2.084 63 D HA -0.150 4.490 4.640 0.001 0.000 0.194 63 D C 1.641 177.826 176.300 -0.192 0.000 0.990 63 D CA 0.971 54.915 54.000 -0.094 0.000 0.826 63 D CB -0.513 40.184 40.800 -0.173 0.000 0.971 63 D HN 0.205 nan 8.370 nan 0.000 0.453 64 F N 1.266 121.139 119.950 -0.130 0.000 2.126 64 F HA -0.188 4.339 4.527 0.001 0.000 0.299 64 F C 2.672 178.367 175.800 -0.176 0.000 1.096 64 F CA 0.980 58.887 58.000 -0.156 0.000 1.255 64 F CB -0.201 38.717 39.000 -0.135 0.000 0.997 64 F HN -0.074 nan 8.300 nan 0.000 0.479 65 Q N 0.072 119.840 119.800 -0.054 0.000 2.050 65 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 65 Q C 2.349 178.322 176.000 -0.045 0.000 0.980 65 Q CA 1.250 56.988 55.803 -0.108 0.000 0.840 65 Q CB -0.651 27.953 28.738 -0.222 0.000 0.898 65 Q HN 0.414 nan 8.270 nan 0.000 0.424 66 R N 0.284 120.758 120.500 -0.042 0.000 2.159 66 R HA -0.137 4.203 4.340 0.001 0.000 0.237 66 R C 1.857 178.137 176.300 -0.033 0.000 1.131 66 R CA 0.723 56.807 56.100 -0.026 0.000 0.982 66 R CB -0.029 30.260 30.300 -0.019 0.000 0.868 66 R HN 0.097 nan 8.270 nan 0.000 0.453 67 L N -0.430 120.761 121.223 -0.053 0.000 2.492 67 L HA 0.197 4.538 4.340 0.001 0.000 0.223 67 L C 1.007 177.826 176.870 -0.086 0.000 1.132 67 L CA 1.488 56.274 54.840 -0.089 0.000 0.850 67 L CB 0.195 42.170 42.059 -0.140 0.000 0.966 67 L HN 0.449 nan 8.230 nan 0.000 0.454 68 G N -0.561 108.226 108.800 -0.022 0.000 2.149 68 G HA2 -0.205 3.755 3.960 0.001 0.000 0.235 68 G HA3 -0.205 3.755 3.960 0.001 0.000 0.235 68 G C 0.023 174.973 174.900 0.083 0.000 1.018 68 G CA 0.224 45.344 45.100 0.034 0.000 0.728 68 G HN 0.154 nan 8.290 nan 0.000 0.508 69 V N 0.770 120.729 119.914 0.075 0.000 2.398 69 V HA 0.485 4.605 4.120 0.001 0.000 0.286 69 V C 0.216 176.355 176.094 0.075 0.000 1.026 69 V CA -1.081 61.303 62.300 0.140 0.000 0.868 69 V CB 1.777 33.731 31.823 0.218 0.000 0.982 69 V HN 0.293 nan 8.190 nan 0.000 0.443 70 D N 3.165 123.576 120.400 0.019 0.000 2.340 70 D HA 0.607 5.247 4.640 0.001 0.000 0.251 70 D C -0.632 175.545 176.300 -0.205 0.000 1.080 70 D CA -0.144 53.816 54.000 -0.066 0.000 0.971 70 D CB 1.924 42.688 40.800 -0.061 0.000 1.137 70 D HN 0.318 nan 8.370 nan 0.000 0.475 71 L N 1.741 122.844 121.223 -0.200 0.000 2.342 71 L HA 0.628 4.969 4.340 0.001 0.000 0.271 71 L C -0.283 176.365 176.870 -0.369 0.000 1.008 71 L CA -0.838 53.740 54.840 -0.436 0.000 0.818 71 L CB 2.379 43.940 42.059 -0.830 0.000 1.296 71 L HN 0.249 nan 8.230 nan 0.000 0.427 72 I N 0.852 121.149 120.570 -0.454 0.000 2.611 72 I HA 0.524 4.695 4.170 0.001 0.000 0.287 72 I C 0.013 175.683 176.117 -0.746 0.000 1.184 72 I CA -0.095 60.974 61.300 -0.385 0.000 1.054 72 I CB 1.592 39.452 38.000 -0.235 0.000 1.257 72 I HN 0.645 nan 8.210 nan 0.000 0.435 73 G N 5.829 114.199 108.800 -0.716 0.000 2.543 73 G HA2 0.631 4.591 3.960 0.001 0.000 0.290 73 G HA3 0.631 4.591 3.960 0.001 0.000 0.290 73 G C -1.367 173.331 174.900 -0.338 0.000 1.310 73 G CA -0.482 44.053 45.100 -0.942 0.000 1.025 73 G HN 0.721 nan 8.290 nan 0.000 0.502 74 L N -0.147 121.008 121.223 -0.114 0.000 2.676 74 L HA 0.633 4.973 4.340 0.001 0.000 0.262 74 L C -0.358 176.535 176.870 0.038 0.000 0.932 74 L CA -0.210 54.633 54.840 0.005 0.000 0.932 74 L CB 1.675 43.743 42.059 0.016 0.000 1.355 74 L HN 0.990 nan 8.230 nan 0.000 0.421 75 S N 2.504 118.217 115.700 0.022 0.000 2.638 75 S HA 0.554 5.024 4.470 0.001 0.000 0.274 75 S C 0.705 175.327 174.600 0.036 0.000 1.157 75 S CA -0.125 57.998 58.200 -0.129 0.000 0.826 75 S CB 1.239 64.084 63.200 -0.591 0.000 1.139 75 S HN 1.752 nan 8.310 nan 0.000 0.474 76 V N -1.058 118.866 119.914 0.016 0.000 3.141 76 V HA 0.125 4.246 4.120 0.001 0.000 0.265 76 V C 0.471 176.593 176.094 0.046 0.000 1.126 76 V CA 0.946 63.279 62.300 0.055 0.000 1.141 76 V CB -1.268 30.595 31.823 0.066 0.000 0.743 76 V HN 0.767 nan 8.190 nan 0.000 0.492 77 D N 2.121 122.553 120.400 0.054 0.000 2.369 77 D HA 0.197 4.838 4.640 0.001 0.000 0.241 77 D C 0.628 176.810 176.300 -0.197 0.000 1.271 77 D CA 0.912 54.907 54.000 -0.009 0.000 0.942 77 D CB 1.059 41.883 40.800 0.039 0.000 1.129 77 D HN 0.621 nan 8.370 nan 0.000 0.476 78 S N -1.106 114.464 115.700 -0.216 0.000 2.632 78 S HA 0.134 4.605 4.470 0.001 0.000 0.267 78 S C 1.451 175.717 174.600 -0.557 0.000 1.276 78 S CA -0.651 57.393 58.200 -0.260 0.000 0.998 78 S CB 1.328 64.519 63.200 -0.015 0.000 0.953 78 S HN 0.354 nan 8.310 nan 0.000 0.547 79 V N -0.900 118.671 119.914 -0.573 0.000 2.594 79 V HA -0.063 4.058 4.120 0.001 0.000 0.253 79 V C 1.786 177.653 176.094 -0.378 0.000 1.069 79 V CA 1.364 63.342 62.300 -0.537 0.000 1.082 79 V CB -1.684 29.842 31.823 -0.495 0.000 0.680 79 V HN 0.826 nan 8.190 nan 0.000 0.469 80 F N 0.960 120.884 119.950 -0.042 0.000 2.206 80 F HA -0.033 4.495 4.527 0.001 0.000 0.298 80 F C 2.864 178.712 175.800 0.079 0.000 1.090 80 F CA 1.523 59.541 58.000 0.028 0.000 1.323 80 F CB -0.742 38.272 39.000 0.023 0.000 1.028 80 F HN 0.052 nan 8.300 nan 0.000 0.492 81 S N -0.910 114.901 115.700 0.185 0.000 2.382 81 S HA -0.191 4.280 4.470 0.001 0.000 0.228 81 S C 1.867 176.632 174.600 0.276 0.000 1.027 81 S CA 1.111 59.446 58.200 0.224 0.000 0.991 81 S CB -0.395 62.882 63.200 0.128 0.000 0.823 81 S HN 0.355 nan 8.310 nan 0.000 0.469 82 H N 1.116 120.262 119.070 0.127 0.000 2.321 82 H HA 0.043 4.599 4.556 0.001 0.000 0.300 82 H C 2.092 177.479 175.328 0.097 0.000 1.087 82 H CA 1.177 57.297 56.048 0.120 0.000 1.319 82 H CB -0.645 29.155 29.762 0.063 0.000 1.379 82 H HN 0.396 nan 8.280 nan 0.000 0.501 83 I N 0.283 120.987 120.570 0.224 0.000 2.286 83 I HA -0.175 3.996 4.170 0.001 0.000 0.245 83 I C 2.217 178.451 176.117 0.194 0.000 1.104 83 I CA 0.754 62.152 61.300 0.163 0.000 1.397 83 I CB -0.090 38.001 38.000 0.151 0.000 1.072 83 I HN 0.037 nan 8.210 nan 0.000 0.417 84 K N 0.176 120.740 120.400 0.273 0.000 2.057 84 K HA -0.223 4.098 4.320 0.001 0.000 0.207 84 K C 1.777 178.630 176.600 0.421 0.000 1.049 84 K CA 1.301 57.808 56.287 0.366 0.000 0.931 84 K CB -0.663 32.111 32.500 0.457 0.000 0.714 84 K HN 0.384 nan 8.250 nan 0.000 0.440 85 W N 2.626 123.889 121.300 -0.061 0.000 2.355 85 W HA -0.130 4.531 4.660 0.001 0.000 0.309 85 W C 1.758 178.158 176.519 -0.197 0.000 1.206 85 W CA 1.299 58.320 57.345 -0.540 0.000 1.284 85 W CB -0.306 28.597 29.460 -0.929 0.000 1.145 85 W HN 0.025 nan 8.180 nan 0.000 0.502 86 K N -0.047 120.259 120.400 -0.157 0.000 2.032 86 K HA -0.229 4.091 4.320 0.001 0.000 0.209 86 K C 1.874 178.448 176.600 -0.045 0.000 1.048 86 K CA 2.144 58.297 56.287 -0.224 0.000 0.927 86 K CB -0.479 31.919 32.500 -0.169 0.000 0.712 86 K HN 0.250 nan 8.250 nan 0.000 0.441 87 E N -0.087 120.165 120.200 0.085 0.000 2.070 87 E HA -0.249 4.101 4.350 0.001 0.000 0.197 87 E C 1.822 178.556 176.600 0.222 0.000 1.004 87 E CA 1.438 57.920 56.400 0.136 0.000 0.805 87 E CB -0.259 29.546 29.700 0.174 0.000 0.744 87 E HN 0.434 nan 8.360 nan 0.000 0.451 88 W N 1.671 123.077 121.300 0.176 0.000 2.333 88 W HA -0.214 4.446 4.660 0.001 0.000 0.316 88 W C 1.976 178.634 176.519 0.232 0.000 1.215 88 W CA 1.596 59.122 57.345 0.301 0.000 1.278 88 W CB -0.179 29.509 29.460 0.379 0.000 1.154 88 W HN -0.067 nan 8.180 nan 0.000 0.486 89 I N 0.349 121.213 120.570 0.490 0.000 2.286 89 I HA -0.307 3.863 4.170 0.001 0.000 0.248 89 I C 2.417 178.533 176.117 -0.001 0.000 1.115 89 I CA 1.929 63.381 61.300 0.253 0.000 1.392 89 I CB -0.753 37.246 38.000 -0.002 0.000 1.065 89 I HN 0.139 nan 8.210 nan 0.000 0.418 90 E N 1.092 121.277 120.200 -0.024 0.000 2.106 90 E HA -0.259 4.091 4.350 0.001 0.000 0.192 90 E C 2.360 178.888 176.600 -0.121 0.000 0.984 90 E CA 0.979 57.338 56.400 -0.067 0.000 0.806 90 E CB 0.068 29.735 29.700 -0.055 0.000 0.750 90 E HN 0.335 nan 8.360 nan 0.000 0.458 91 R N -0.719 119.689 120.500 -0.153 0.000 2.093 91 R HA -0.089 4.251 4.340 0.001 0.000 0.224 91 R C 2.057 178.042 176.300 -0.526 0.000 1.101 91 R CA 1.424 57.343 56.100 -0.302 0.000 0.979 91 R CB -0.056 30.062 30.300 -0.304 0.000 0.877 91 R HN 0.323 nan 8.270 nan 0.000 0.441 92 H N -0.497 118.247 119.070 -0.543 0.000 2.388 92 H HA 0.095 4.651 4.556 0.001 0.000 0.304 92 H C 1.999 177.088 175.328 -0.397 0.000 1.049 92 H CA 1.244 56.905 56.048 -0.645 0.000 1.371 92 H CB 0.364 29.334 29.762 -1.320 0.000 1.436 92 H HN 0.211 nan 8.280 nan 0.000 0.544 93 I N 0.055 120.511 120.570 -0.191 0.000 3.603 93 I HA 0.060 4.230 4.170 0.001 0.000 0.297 93 I C 1.409 177.493 176.117 -0.055 0.000 1.269 93 I CA 0.643 61.909 61.300 -0.055 0.000 1.361 93 I CB 0.379 38.409 38.000 0.049 0.000 1.063 93 I HN 0.356 nan 8.210 nan 0.000 0.448 94 G N 1.645 110.391 108.800 -0.090 0.000 2.143 94 G HA2 -0.216 3.745 3.960 0.001 0.000 0.249 94 G HA3 -0.216 3.745 3.960 0.001 0.000 0.249 94 G C 0.103 174.975 174.900 -0.048 0.000 0.981 94 G CA -0.001 45.054 45.100 -0.075 0.000 0.665 94 G HN 0.182 nan 8.290 nan 0.000 0.528 95 V N 0.948 120.838 119.914 -0.040 0.000 2.407 95 V HA 0.480 4.601 4.120 0.001 0.000 0.291 95 V C 0.830 176.887 176.094 -0.061 0.000 1.018 95 V CA -1.005 61.276 62.300 -0.032 0.000 0.842 95 V CB 1.629 33.450 31.823 -0.004 0.000 0.996 95 V HN 0.381 nan 8.190 nan 0.000 0.426 96 R N 4.365 124.823 120.500 -0.069 0.000 2.401 96 R HA 0.316 4.657 4.340 0.001 0.000 0.299 96 R C -0.642 175.558 176.300 -0.168 0.000 1.064 96 R CA -0.395 55.644 56.100 -0.103 0.000 1.000 96 R CB 0.477 30.729 30.300 -0.080 0.000 0.973 96 R HN 0.501 nan 8.270 nan 0.000 0.438 97 I N 8.073 128.493 120.570 -0.249 0.000 2.301 97 I HA 0.139 4.309 4.170 0.001 0.000 0.292 97 I C -1.213 174.609 176.117 -0.491 0.000 1.046 97 I CA -2.376 58.656 61.300 -0.446 0.000 1.282 97 I CB 1.191 38.871 38.000 -0.533 0.000 1.409 97 I HN 0.564 nan 8.210 nan 0.000 0.484 98 P HA 0.051 nan 4.420 nan 0.000 0.252 98 P C -0.023 177.118 177.300 -0.264 0.000 1.218 98 P CA 0.485 63.331 63.100 -0.424 0.000 0.807 98 P CB 0.286 31.597 31.700 -0.647 0.000 1.072 99 F N 0.245 120.060 119.950 -0.225 0.000 2.509 99 F HA 0.840 5.367 4.527 0.001 0.000 0.334 99 F C -2.778 172.791 175.800 -0.385 0.000 1.060 99 F CA -3.815 54.081 58.000 -0.173 0.000 0.997 99 F CB -0.658 38.266 39.000 -0.127 0.000 1.271 99 F HN -0.340 nan 8.300 nan 0.000 0.488 100 P HA 0.407 nan 4.420 nan 0.000 0.276 100 P C -0.879 176.331 177.300 -0.150 0.000 1.244 100 P CA -0.151 62.624 63.100 -0.543 0.000 0.801 100 P CB 1.725 33.196 31.700 -0.382 0.000 1.006 101 I N 1.807 122.285 120.570 -0.155 0.000 2.466 101 I HA 0.383 4.553 4.170 0.001 0.000 0.289 101 I C 0.477 176.586 176.117 -0.014 0.000 1.026 101 I CA -1.177 60.059 61.300 -0.107 0.000 1.078 101 I CB 1.753 39.593 38.000 -0.266 0.000 1.249 101 I HN 0.142 nan 8.210 nan 0.000 0.429 102 I N 4.911 125.482 120.570 0.002 0.000 2.533 102 I HA 0.210 4.380 4.170 0.001 0.000 0.284 102 I C 0.824 177.092 176.117 0.251 0.000 1.109 102 I CA 0.139 61.486 61.300 0.078 0.000 1.412 102 I CB 0.906 38.921 38.000 0.025 0.000 1.396 102 I HN 0.665 nan 8.210 nan 0.000 0.543 103 A N 4.720 127.647 122.820 0.178 0.000 2.276 103 A HA 0.345 4.666 4.320 0.001 0.000 0.300 103 A C -0.106 177.494 177.584 0.028 0.000 1.235 103 A CA -0.242 51.839 52.037 0.073 0.000 0.867 103 A CB 0.272 19.186 19.000 -0.144 0.000 1.137 103 A HN 0.742 nan 8.150 nan 0.000 0.527 104 D N 2.659 123.082 120.400 0.037 0.000 2.952 104 D HA 0.255 4.895 4.640 0.001 0.000 0.373 104 D C -2.633 173.677 176.300 0.016 0.000 1.360 104 D CA -1.282 52.735 54.000 0.028 0.000 0.788 104 D CB 0.758 41.587 40.800 0.049 0.000 1.192 104 D HN 0.317 nan 8.370 nan 0.000 0.462 105 P HA 0.090 nan 4.420 nan 0.000 0.271 105 P C 0.433 177.734 177.300 0.002 0.000 1.216 105 P CA 0.304 63.405 63.100 0.001 0.000 0.776 105 P CB 1.600 33.297 31.700 -0.004 0.000 0.881 106 Q N 1.817 121.616 119.800 -0.001 0.000 4.846 106 Q HA -0.162 4.178 4.340 0.001 0.000 0.240 106 Q C 1.111 177.110 176.000 -0.001 0.000 1.012 106 Q CA 1.643 57.444 55.803 -0.003 0.000 0.909 106 Q CB -2.226 26.511 28.738 -0.000 0.000 0.692 106 Q HN 0.939 nan 8.270 nan 0.000 1.055 107 G N -0.004 108.800 108.800 0.007 0.000 2.179 107 G HA2 -0.372 3.589 3.960 0.001 0.000 0.257 107 G HA3 -0.372 3.589 3.960 0.001 0.000 0.257 107 G C 0.670 175.581 174.900 0.019 0.000 1.010 107 G CA 1.645 46.756 45.100 0.017 0.000 0.736 107 G HN 0.420 nan 8.290 nan 0.000 0.513 108 T N -0.212 114.349 114.554 0.012 0.000 2.720 108 T HA -0.128 4.223 4.350 0.001 0.000 0.268 108 T C 2.555 177.261 174.700 0.011 0.000 1.037 108 T CA 1.772 63.877 62.100 0.008 0.000 1.144 108 T CB -0.143 68.727 68.868 0.003 0.000 0.864 108 T HN 0.371 nan 8.240 nan 0.000 0.444 109 V N 1.735 121.661 119.914 0.021 0.000 2.379 109 V HA -0.081 4.039 4.120 0.001 0.000 0.245 109 V C 2.964 179.083 176.094 0.042 0.000 1.044 109 V CA 1.357 63.673 62.300 0.027 0.000 1.036 109 V CB -1.367 30.483 31.823 0.046 0.000 0.664 109 V HN 0.525 nan 8.190 nan 0.000 0.453 110 A N 0.094 122.953 122.820 0.064 0.000 1.892 110 A HA -0.310 4.010 4.320 0.001 0.000 0.218 110 A C 2.413 180.051 177.584 0.090 0.000 1.188 110 A CA 2.415 54.511 52.037 0.097 0.000 0.631 110 A CB -0.590 18.465 19.000 0.092 0.000 0.822 110 A HN 0.476 nan 8.150 nan 0.000 0.447 111 R N -1.461 119.071 120.500 0.052 0.000 2.070 111 R HA -0.141 4.200 4.340 0.001 0.000 0.233 111 R C 2.489 178.799 176.300 0.017 0.000 1.137 111 R CA 1.629 57.750 56.100 0.035 0.000 0.945 111 R CB -0.251 30.058 30.300 0.015 0.000 0.845 111 R HN 0.451 nan 8.270 nan 0.000 0.430 112 R N 0.844 121.340 120.500 -0.007 0.000 2.133 112 R HA -0.125 4.215 4.340 0.001 0.000 0.247 112 R C 1.742 178.002 176.300 -0.067 0.000 1.151 112 R CA 1.569 57.640 56.100 -0.047 0.000 0.971 112 R CB -0.437 29.822 30.300 -0.069 0.000 0.866 112 R HN 0.259 nan 8.270 nan 0.000 0.447 113 L N -1.107 120.097 121.223 -0.032 0.000 2.558 113 L HA 0.266 4.606 4.340 0.001 0.000 0.225 113 L C 0.927 177.922 176.870 0.209 0.000 1.128 113 L CA 0.343 55.192 54.840 0.015 0.000 0.868 113 L CB -0.110 41.930 42.059 -0.031 0.000 1.006 113 L HN 0.537 nan 8.230 nan 0.000 0.454 114 G N 1.118 110.009 108.800 0.152 0.000 2.289 114 G HA2 -0.267 3.693 3.960 0.001 0.000 0.280 114 G HA3 -0.267 3.693 3.960 0.001 0.000 0.280 114 G C 0.323 175.394 174.900 0.284 0.000 1.089 114 G CA 0.038 45.231 45.100 0.156 0.000 0.939 114 G HN 0.352 nan 8.290 nan 0.000 0.499 115 L N -0.813 120.594 121.223 0.307 0.000 2.857 115 L HA 0.385 4.726 4.340 0.001 0.000 0.249 115 L C 0.938 178.014 176.870 0.343 0.000 1.172 115 L CA -0.125 54.957 54.840 0.403 0.000 0.980 115 L CB 0.333 42.605 42.059 0.356 0.000 1.299 115 L HN 0.232 nan 8.230 nan 0.000 0.535 116 L N 0.160 121.550 121.223 0.279 0.000 2.270 116 L HA 0.342 4.682 4.340 0.001 0.000 0.286 116 L C -0.000 177.021 176.870 0.252 0.000 1.059 116 L CA -0.448 54.520 54.840 0.214 0.000 0.839 116 L CB 0.213 42.331 42.059 0.097 0.000 1.221 116 L HN 0.126 nan 8.230 nan 0.000 0.431 117 H N 1.207 120.298 119.070 0.035 0.000 3.209 117 H HA 0.712 5.269 4.556 0.001 0.000 0.225 117 H C 0.235 175.567 175.328 0.007 0.000 1.599 117 H CA -0.378 55.673 56.048 0.006 0.000 1.691 117 H CB 0.567 30.327 29.762 -0.004 0.000 1.473 117 H HN 0.592 nan 8.280 nan 0.000 0.981 122 T N -0.417 114.078 114.554 -0.099 0.000 3.010 122 T HA 0.296 4.646 4.350 0.001 0.000 0.253 122 T C -0.205 174.263 174.700 -0.388 0.000 0.939 122 T CA 0.245 62.177 62.100 -0.280 0.000 0.910 122 T CB 0.065 68.705 68.868 -0.380 0.000 1.226 122 T HN 0.504 nan 8.240 nan 0.000 0.508 123 H N 2.115 121.200 119.070 0.025 0.000 2.495 123 H HA 0.390 4.946 4.556 0.001 0.000 0.348 123 H C 0.400 175.756 175.328 0.046 0.000 1.113 123 H CA -0.390 55.670 56.048 0.019 0.000 1.195 123 H CB 1.435 31.201 29.762 0.007 0.000 1.521 123 H HN 0.303 nan 8.280 nan 0.000 0.509 124 T N -0.092 114.558 114.554 0.159 0.000 2.785 124 T HA 0.138 4.488 4.350 0.001 0.000 0.341 124 T C 1.028 175.815 174.700 0.145 0.000 1.093 124 T CA -0.226 61.965 62.100 0.152 0.000 1.103 124 T CB 0.152 69.110 68.868 0.150 0.000 1.011 124 T HN 0.391 nan 8.240 nan 0.000 0.549 125 V N 0.638 120.625 119.914 0.123 0.000 3.610 125 V HA 0.510 4.630 4.120 0.001 0.000 0.285 125 V C 1.097 177.273 176.094 0.136 0.000 1.012 125 V CA -1.235 61.108 62.300 0.071 0.000 0.975 125 V CB 0.162 31.901 31.823 -0.141 0.000 1.247 125 V HN 0.899 nan 8.190 nan 0.000 0.424 126 R N 0.966 121.553 120.500 0.144 0.000 4.792 126 R HA 0.322 4.663 4.340 0.001 0.000 0.205 126 R C 0.525 176.905 176.300 0.133 0.000 1.875 126 R CA 0.272 56.481 56.100 0.182 0.000 1.588 126 R CB -0.418 30.007 30.300 0.209 0.000 1.401 126 R HN 0.962 nan 8.270 nan 0.000 0.834 127 G N 0.198 109.050 108.800 0.086 0.000 2.415 127 G HA2 0.374 4.335 3.960 0.001 0.000 0.269 127 G HA3 0.374 4.335 3.960 0.001 0.000 0.269 127 G C -0.475 174.317 174.900 -0.181 0.000 1.209 127 G CA -0.263 44.727 45.100 -0.184 0.000 0.835 127 G HN 0.133 nan 8.290 nan 0.000 0.534 128 V N 1.819 121.475 119.914 -0.431 0.000 2.525 128 V HA 0.444 4.564 4.120 0.001 0.000 0.299 128 V C -1.072 174.772 176.094 -0.417 0.000 1.034 128 V CA -0.738 61.448 62.300 -0.191 0.000 0.863 128 V CB 1.255 33.034 31.823 -0.073 0.000 0.999 128 V HN 0.589 nan 8.190 nan 0.000 0.423 129 F N 4.391 124.344 119.950 0.005 0.000 2.427 129 F HA 0.632 5.160 4.527 0.001 0.000 0.346 129 F C 0.225 175.986 175.800 -0.065 0.000 1.120 129 F CA -0.668 57.330 58.000 -0.003 0.000 1.033 129 F CB 1.576 40.637 39.000 0.103 0.000 1.126 129 F HN 0.262 nan 8.300 nan 0.000 0.462 130 I N 4.456 125.080 120.570 0.090 0.000 2.312 130 I HA 0.417 4.588 4.170 0.001 0.000 0.290 130 I C -0.872 175.199 176.117 -0.078 0.000 1.008 130 I CA -0.708 60.611 61.300 0.032 0.000 1.226 130 I CB 1.211 39.278 38.000 0.112 0.000 1.371 130 I HN 0.225 nan 8.210 nan 0.000 0.468 131 V N 5.542 125.255 119.914 -0.335 0.000 2.588 131 V HA 0.238 4.358 4.120 0.001 0.000 0.304 131 V C -0.327 175.374 176.094 -0.655 0.000 1.042 131 V CA -0.748 61.208 62.300 -0.574 0.000 0.877 131 V CB 2.102 33.248 31.823 -1.128 0.000 0.996 131 V HN 0.793 nan 8.190 nan 0.000 0.425 132 D N 4.194 124.073 120.400 -0.868 0.000 2.433 132 D HA 0.365 5.005 4.640 0.001 0.000 0.255 132 D C 1.079 176.833 176.300 -0.909 0.000 1.226 132 D CA -0.018 53.004 54.000 -1.630 0.000 1.015 132 D CB 1.394 41.135 40.800 -1.766 0.000 1.091 132 D HN 0.497 nan 8.370 nan 0.000 0.527 133 A N -0.314 121.995 122.820 -0.853 0.000 2.209 133 A HA -0.062 4.258 4.320 0.001 0.000 0.212 133 A C 1.917 179.420 177.584 -0.135 0.000 1.158 133 A CA 0.592 52.485 52.037 -0.240 0.000 0.742 133 A CB -0.565 18.434 19.000 -0.001 0.000 0.790 133 A HN 0.518 nan 8.150 nan 0.000 0.472 134 R N -1.178 119.205 120.500 -0.196 0.000 2.313 134 R HA 0.217 4.557 4.340 0.001 0.000 0.199 134 R C 1.231 177.490 176.300 -0.068 0.000 0.958 134 R CA 0.592 56.632 56.100 -0.101 0.000 1.047 134 R CB -0.038 30.204 30.300 -0.096 0.000 0.955 134 R HN 0.610 nan 8.270 nan 0.000 0.481 135 G N 0.426 109.167 108.800 -0.098 0.000 2.137 135 G HA2 -0.232 3.728 3.960 0.001 0.000 0.237 135 G HA3 -0.232 3.728 3.960 0.001 0.000 0.237 135 G C -0.145 174.734 174.900 -0.035 0.000 1.002 135 G CA -0.071 45.019 45.100 -0.018 0.000 0.702 135 G HN 0.147 nan 8.290 nan 0.000 0.515 136 V N 1.735 121.568 119.914 -0.135 0.000 2.370 136 V HA 0.448 4.568 4.120 0.001 0.000 0.283 136 V C 1.163 177.186 176.094 -0.118 0.000 1.023 136 V CA -0.918 61.327 62.300 -0.091 0.000 0.857 136 V CB 1.523 33.283 31.823 -0.105 0.000 0.985 136 V HN 0.343 nan 8.190 nan 0.000 0.443 137 I N 6.505 127.067 120.570 -0.013 0.000 2.828 137 I HA -0.007 4.163 4.170 0.001 0.000 0.292 137 I C 1.353 177.479 176.117 0.015 0.000 1.206 137 I CA 0.382 61.705 61.300 0.038 0.000 1.420 137 I CB 0.192 38.285 38.000 0.155 0.000 1.368 137 I HN 0.629 nan 8.210 nan 0.000 0.556 138 R N 3.445 123.951 120.500 0.009 0.000 2.250 138 R HA 0.294 4.634 4.340 0.001 0.000 0.194 138 R C -0.031 176.305 176.300 0.062 0.000 0.927 138 R CA 0.388 56.504 56.100 0.026 0.000 1.052 138 R CB 0.565 30.886 30.300 0.035 0.000 1.055 138 R HN 0.578 nan 8.270 nan 0.000 0.537 139 T N 0.753 115.348 114.554 0.069 0.000 3.047 139 T HA 0.507 4.857 4.350 0.001 0.000 0.340 139 T C -1.052 173.657 174.700 0.014 0.000 1.421 139 T CA -0.536 61.594 62.100 0.051 0.000 1.090 139 T CB 2.375 71.277 68.868 0.057 0.000 1.292 139 T HN -0.119 nan 8.240 nan 0.000 0.480 140 M N 3.152 122.726 119.600 -0.043 0.000 2.326 140 M HA 0.587 5.067 4.480 0.001 0.000 0.292 140 M C -1.584 174.554 176.300 -0.269 0.000 1.081 140 M CA -0.662 54.484 55.300 -0.256 0.000 0.919 140 M CB 2.223 34.692 32.600 -0.219 0.000 1.634 140 M HN 0.307 nan 8.290 nan 0.000 0.451 141 L N 2.735 123.698 121.223 -0.433 0.000 2.365 141 L HA 0.582 4.922 4.340 0.001 0.000 0.273 141 L C -1.608 175.033 176.870 -0.382 0.000 1.000 141 L CA -0.724 53.998 54.840 -0.198 0.000 0.819 141 L CB 1.796 43.900 42.059 0.075 0.000 1.284 141 L HN 0.640 nan 8.230 nan 0.000 0.418 142 Y N 1.715 122.031 120.300 0.027 0.000 2.681 142 Y HA 0.405 4.956 4.550 0.000 0.000 0.347 142 Y C -0.694 175.184 175.900 -0.037 0.000 1.029 142 Y CA -0.596 57.501 58.100 -0.005 0.000 1.279 142 Y CB 0.821 39.255 38.460 -0.043 0.000 1.096 142 Y HN 0.331 nan 8.280 nan 0.000 0.580 143 Y N 4.267 124.596 120.300 0.049 0.000 2.307 143 Y HA 0.400 4.950 4.550 0.001 0.000 0.324 143 Y C -1.936 173.987 175.900 0.039 0.000 1.238 143 Y CA -2.259 55.865 58.100 0.040 0.000 1.280 143 Y CB 0.762 39.239 38.460 0.028 0.000 1.248 143 Y HN 0.307 nan 8.280 nan 0.000 0.508 144 P HA 0.119 nan 4.420 nan 0.000 0.284 144 P C 0.237 177.610 177.300 0.121 0.000 1.287 144 P CA -0.448 62.713 63.100 0.102 0.000 0.824 144 P CB 0.920 32.656 31.700 0.060 0.000 1.180 145 M N 0.144 119.801 119.600 0.095 0.000 2.144 145 M HA -0.162 4.318 4.480 0.001 0.000 0.260 145 M C 1.537 177.893 176.300 0.094 0.000 1.067 145 M CA 1.974 57.333 55.300 0.097 0.000 1.095 145 M CB -1.753 30.894 32.600 0.078 0.000 1.365 145 M HN 0.486 nan 8.290 nan 0.000 0.406 146 E N 0.204 120.454 120.200 0.084 0.000 2.479 146 E HA 0.105 4.455 4.350 0.001 0.000 0.193 146 E C 0.042 176.692 176.600 0.084 0.000 1.049 146 E CA 0.083 56.526 56.400 0.072 0.000 0.870 146 E CB 0.017 29.750 29.700 0.056 0.000 0.944 146 E HN 0.346 nan 8.360 nan 0.000 0.492 147 L N 1.407 122.700 121.223 0.116 0.000 2.372 147 L HA 0.573 4.913 4.340 0.001 0.000 0.273 147 L C -0.027 176.931 176.870 0.148 0.000 0.989 147 L CA -0.484 54.440 54.840 0.140 0.000 0.841 147 L CB 1.764 43.931 42.059 0.180 0.000 1.225 147 L HN 0.032 nan 8.230 nan 0.000 0.414 148 G N 3.958 112.807 108.800 0.081 0.000 2.544 148 G HA2 0.278 4.238 3.960 0.001 0.000 0.242 148 G HA3 0.278 4.238 3.960 0.001 0.000 0.242 148 G C -0.062 174.759 174.900 -0.131 0.000 1.247 148 G CA -0.523 44.580 45.100 0.005 0.000 0.840 148 G HN 0.710 nan 8.290 nan 0.000 0.578 149 R N -0.522 119.789 120.500 -0.316 0.000 2.679 149 R HA 0.208 4.548 4.340 0.001 0.000 0.269 149 R C -0.170 175.889 176.300 -0.403 0.000 1.076 149 R CA -0.659 55.047 56.100 -0.656 0.000 1.160 149 R CB 0.641 30.540 30.300 -0.669 0.000 1.054 149 R HN 0.342 nan 8.270 nan 0.000 0.507 150 L N 3.060 124.060 121.223 -0.373 0.000 2.302 150 L HA 0.086 4.426 4.340 0.001 0.000 0.285 150 L C 0.655 177.336 176.870 -0.314 0.000 1.090 150 L CA 0.170 54.865 54.840 -0.242 0.000 0.866 150 L CB 1.183 43.171 42.059 -0.118 0.000 1.244 150 L HN 0.538 nan 8.230 nan 0.000 0.435 151 V N 3.234 122.905 119.914 -0.406 0.000 2.490 151 V HA -0.223 3.897 4.120 0.001 0.000 0.250 151 V C 1.646 177.527 176.094 -0.356 0.000 1.061 151 V CA 1.844 63.826 62.300 -0.530 0.000 1.064 151 V CB -0.656 30.696 31.823 -0.785 0.000 0.670 151 V HN 0.765 nan 8.190 nan 0.000 0.461 152 D N -0.091 120.149 120.400 -0.266 0.000 2.263 152 D HA -0.181 4.459 4.640 0.001 0.000 0.208 152 D C 2.141 178.326 176.300 -0.192 0.000 0.971 152 D CA 1.290 55.148 54.000 -0.237 0.000 0.867 152 D CB 0.081 40.810 40.800 -0.118 0.000 0.929 152 D HN 0.541 nan 8.370 nan 0.000 0.492 153 E N 1.213 121.330 120.200 -0.138 0.000 2.150 153 E HA -0.095 4.255 4.350 0.001 0.000 0.193 153 E C 2.031 178.581 176.600 -0.084 0.000 0.985 153 E CA 0.585 56.940 56.400 -0.075 0.000 0.814 153 E CB -0.294 29.387 29.700 -0.031 0.000 0.752 153 E HN 0.284 nan 8.360 nan 0.000 0.466 154 I N 0.086 120.585 120.570 -0.119 0.000 2.439 154 I HA -0.201 3.969 4.170 0.001 0.000 0.251 154 I C 2.157 178.211 176.117 -0.105 0.000 1.139 154 I CA 0.570 61.839 61.300 -0.051 0.000 1.438 154 I CB -0.158 37.858 38.000 0.026 0.000 1.085 154 I HN 0.139 nan 8.210 nan 0.000 0.427 155 L N 0.214 121.228 121.223 -0.349 0.000 2.046 155 L HA -0.224 4.117 4.340 0.001 0.000 0.208 155 L C 2.789 179.380 176.870 -0.465 0.000 1.077 155 L CA 1.365 55.767 54.840 -0.732 0.000 0.747 155 L CB -0.545 40.675 42.059 -1.398 0.000 0.896 155 L HN 0.201 nan 8.230 nan 0.000 0.432 156 R N 0.493 120.868 120.500 -0.208 0.000 2.081 156 R HA -0.174 4.166 4.340 0.001 0.000 0.235 156 R C 2.312 178.646 176.300 0.056 0.000 1.131 156 R CA 1.614 57.766 56.100 0.086 0.000 0.960 156 R CB -0.286 30.088 30.300 0.123 0.000 0.856 156 R HN 0.298 nan 8.270 nan 0.000 0.436 157 I N 0.620 121.192 120.570 0.004 0.000 2.142 157 I HA -0.291 3.879 4.170 0.001 0.000 0.240 157 I C 2.418 178.517 176.117 -0.030 0.000 1.078 157 I CA 1.479 62.787 61.300 0.013 0.000 1.343 157 I CB -0.356 37.662 38.000 0.030 0.000 1.046 157 I HN 0.104 nan 8.210 nan 0.000 0.405 158 V N -0.576 119.288 119.914 -0.082 0.000 2.343 158 V HA -0.245 3.876 4.120 0.001 0.000 0.247 158 V C 2.524 178.447 176.094 -0.285 0.000 1.051 158 V CA 2.002 64.176 62.300 -0.210 0.000 1.036 158 V CB -1.011 30.698 31.823 -0.191 0.000 0.654 158 V HN 0.291 nan 8.190 nan 0.000 0.451 159 K N 1.984 122.294 120.400 -0.151 0.000 2.032 159 K HA -0.043 4.277 4.320 0.001 0.000 0.209 159 K C 2.102 178.658 176.600 -0.074 0.000 1.048 159 K CA 2.109 58.362 56.287 -0.057 0.000 0.927 159 K CB -1.006 31.605 32.500 0.184 0.000 0.712 159 K HN 0.543 nan 8.250 nan 0.000 0.441 160 A N 0.321 123.113 122.820 -0.047 0.000 1.968 160 A HA -0.010 4.311 4.320 0.001 0.000 0.217 160 A C 2.185 179.662 177.584 -0.179 0.000 1.169 160 A CA 1.247 53.173 52.037 -0.184 0.000 0.638 160 A CB -0.535 18.378 19.000 -0.146 0.000 0.812 160 A HN 0.315 nan 8.150 nan 0.000 0.446 161 L N -0.830 120.335 121.223 -0.097 0.000 2.027 161 L HA -0.180 4.160 4.340 0.001 0.000 0.206 161 L C 2.574 179.453 176.870 0.015 0.000 1.074 161 L CA 1.682 56.526 54.840 0.006 0.000 0.745 161 L CB -0.396 41.764 42.059 0.169 0.000 0.898 161 L HN 0.314 nan 8.230 nan 0.000 0.433 162 K N -0.009 120.308 120.400 -0.138 0.000 2.097 162 K HA -0.124 4.196 4.320 0.001 0.000 0.205 162 K C 2.119 178.686 176.600 -0.055 0.000 1.050 162 K CA 1.045 57.274 56.287 -0.098 0.000 0.938 162 K CB -0.129 32.194 32.500 -0.295 0.000 0.718 162 K HN 0.192 nan 8.250 nan 0.000 0.442 163 L N -0.036 121.124 121.223 -0.106 0.000 2.012 163 L HA -0.183 4.158 4.340 0.001 0.000 0.210 163 L C 2.499 179.309 176.870 -0.100 0.000 1.073 163 L CA 1.596 56.372 54.840 -0.107 0.000 0.748 163 L CB -0.779 41.164 42.059 -0.193 0.000 0.891 163 L HN 0.386 nan 8.230 nan 0.000 0.431 164 G N -0.728 107.997 108.800 -0.124 0.000 2.402 164 G HA2 -0.248 3.712 3.960 0.001 0.000 0.216 164 G HA3 -0.248 3.712 3.960 0.001 0.000 0.216 164 G C 1.095 175.981 174.900 -0.023 0.000 1.162 164 G CA 0.807 45.851 45.100 -0.094 0.000 0.777 164 G HN 0.298 nan 8.290 nan 0.000 0.539 165 D N 0.504 120.919 120.400 0.025 0.000 2.104 165 D HA -0.093 4.547 4.640 0.001 0.000 0.194 165 D C 2.718 179.045 176.300 0.045 0.000 0.994 165 D CA 1.302 55.339 54.000 0.062 0.000 0.830 165 D CB -0.516 40.370 40.800 0.143 0.000 0.959 165 D HN 0.221 nan 8.370 nan 0.000 0.452 166 S N -0.516 115.206 115.700 0.037 0.000 2.359 166 S HA -0.046 4.424 4.470 0.001 0.000 0.224 166 S C 1.811 176.423 174.600 0.020 0.000 1.035 166 S CA 0.747 58.965 58.200 0.030 0.000 1.018 166 S CB -0.086 63.126 63.200 0.019 0.000 0.876 166 S HN 0.195 nan 8.310 nan 0.000 0.448 167 L N 0.129 121.355 121.223 0.005 0.000 2.607 167 L HA 0.279 4.620 4.340 0.001 0.000 0.228 167 L C 0.113 176.987 176.870 0.007 0.000 1.123 167 L CA -0.117 54.728 54.840 0.008 0.000 0.890 167 L CB -0.208 41.849 42.059 -0.003 0.000 1.103 167 L HN 0.077 nan 8.230 nan 0.000 0.468 168 K N 1.525 121.927 120.400 0.003 0.000 3.451 168 K HA -0.164 4.156 4.320 0.001 0.000 0.273 168 K C -0.497 176.091 176.600 -0.020 0.000 0.944 168 K CA 0.617 56.904 56.287 0.000 0.000 0.734 168 K CB -0.892 31.617 32.500 0.015 0.000 1.437 168 K HN 0.192 nan 8.250 nan 0.000 0.454 169 R N -0.490 119.984 120.500 -0.044 0.000 2.836 169 R HA 0.771 5.111 4.340 0.001 0.000 0.269 169 R C -0.349 175.898 176.300 -0.089 0.000 1.010 169 R CA -0.513 55.547 56.100 -0.067 0.000 0.930 169 R CB 1.843 32.099 30.300 -0.074 0.000 1.218 169 R HN 0.206 nan 8.270 nan 0.000 0.473 170 A N 0.874 123.635 122.820 -0.098 0.000 2.269 170 A HA 0.667 4.987 4.320 0.001 0.000 0.319 170 A C -0.585 176.901 177.584 -0.164 0.000 1.110 170 A CA -0.557 51.411 52.037 -0.115 0.000 0.847 170 A CB 1.110 20.053 19.000 -0.095 0.000 1.161 170 A HN 0.297 nan 8.150 nan 0.000 0.497 171 V N 3.173 122.978 119.914 -0.182 0.000 2.384 171 V HA 0.382 4.502 4.120 0.001 0.000 0.287 171 V C -1.935 174.089 176.094 -0.117 0.000 1.020 171 V CA -1.198 60.951 62.300 -0.253 0.000 0.850 171 V CB 1.147 32.750 31.823 -0.367 0.000 0.987 171 V HN 0.928 nan 8.190 nan 0.000 0.436 172 P HA 0.197 nan 4.420 nan 0.000 0.270 172 P C -0.137 177.202 177.300 0.065 0.000 1.223 172 P CA -0.161 62.943 63.100 0.006 0.000 0.785 172 P CB 0.721 32.444 31.700 0.037 0.000 0.923 173 A N 1.979 124.824 122.820 0.042 0.000 2.561 173 A HA 0.021 4.341 4.320 0.001 0.000 0.234 173 A C 0.838 178.473 177.584 0.086 0.000 1.055 173 A CA 0.677 52.745 52.037 0.053 0.000 0.756 173 A CB -0.738 18.280 19.000 0.031 0.000 0.986 173 A HN 0.743 nan 8.150 nan 0.000 0.505 174 D N -1.049 119.407 120.400 0.094 0.000 3.077 174 D HA -0.174 4.466 4.640 0.001 0.000 0.212 174 D C -0.241 176.115 176.300 0.093 0.000 1.125 174 D CA 1.524 55.568 54.000 0.073 0.000 0.970 174 D CB -1.898 38.918 40.800 0.026 0.000 1.110 174 D HN 0.808 nan 8.370 nan 0.000 0.419 175 W N 2.963 124.247 121.300 -0.026 0.000 2.257 175 W HA 0.224 4.885 4.660 0.001 0.000 0.337 175 W C -1.490 175.016 176.519 -0.023 0.000 1.321 175 W CA -0.717 56.612 57.345 -0.027 0.000 1.267 175 W CB 0.636 30.081 29.460 -0.025 0.000 1.187 175 W HN -0.110 nan 8.180 nan 0.000 0.565 176 P HA 0.084 nan 4.420 nan 0.000 0.254 176 P C -0.621 176.290 177.300 -0.649 0.000 1.494 176 P CA 0.418 62.595 63.100 -1.538 0.000 0.961 176 P CB 0.294 31.012 31.700 -1.637 0.000 1.493 177 N N 0.781 119.284 118.700 -0.329 0.000 2.610 177 N HA 0.057 4.798 4.740 0.001 0.000 0.309 177 N C -0.153 175.303 175.510 -0.090 0.000 1.536 177 N CA -0.159 52.782 53.050 -0.182 0.000 0.954 177 N CB 0.068 38.468 38.487 -0.144 0.000 1.310 177 N HN 0.239 nan 8.380 nan 0.000 0.502 178 N N 1.038 119.706 118.700 -0.054 0.000 2.518 178 N HA 0.004 4.745 4.740 0.001 0.000 0.266 178 N C 0.572 176.049 175.510 -0.055 0.000 1.196 178 N CA 0.246 53.285 53.050 -0.018 0.000 0.947 178 N CB 1.293 39.794 38.487 0.023 0.000 1.098 178 N HN 0.182 nan 8.380 nan 0.000 0.450 179 E N 2.621 122.795 120.200 -0.043 0.000 2.208 179 E HA -0.093 4.257 4.350 0.001 0.000 0.193 179 E C 1.412 177.967 176.600 -0.075 0.000 0.988 179 E CA 1.049 57.419 56.400 -0.051 0.000 0.828 179 E CB 0.229 29.909 29.700 -0.033 0.000 0.763 179 E HN 0.672 nan 8.360 nan 0.000 0.478 180 I N 0.520 121.033 120.570 -0.096 0.000 2.429 180 I HA -0.047 4.123 4.170 0.001 0.000 0.247 180 I C 2.246 178.184 176.117 -0.298 0.000 1.099 180 I CA 0.828 62.030 61.300 -0.163 0.000 1.422 180 I CB 0.041 37.953 38.000 -0.147 0.000 1.112 180 I HN 0.101 nan 8.210 nan 0.000 0.430 181 I N -2.346 118.001 120.570 -0.371 0.000 4.147 181 I HA 0.574 4.744 4.170 0.001 0.000 0.329 181 I C 1.104 177.042 176.117 -0.298 0.000 1.424 181 I CA 0.086 60.978 61.300 -0.679 0.000 1.127 181 I CB 0.412 37.606 38.000 -1.343 0.000 1.128 181 I HN 0.262 nan 8.210 nan 0.000 0.417 182 G N 3.838 112.552 108.800 -0.143 0.000 2.557 182 G HA2 -0.390 3.571 3.960 0.001 0.000 0.292 182 G HA3 -0.390 3.571 3.960 0.001 0.000 0.292 182 G C 0.647 175.513 174.900 -0.057 0.000 1.162 182 G CA 0.690 45.741 45.100 -0.083 0.000 0.964 182 G HN 0.761 nan 8.290 nan 0.000 0.541 183 E N 1.846 122.033 120.200 -0.022 0.000 2.463 183 E HA 0.418 4.768 4.350 0.001 0.000 0.193 183 E C 1.258 178.106 176.600 0.413 0.000 1.041 183 E CA 0.387 56.814 56.400 0.045 0.000 0.879 183 E CB -0.082 29.564 29.700 -0.089 0.000 0.997 183 E HN 0.996 nan 8.360 nan 0.000 0.478 184 G N 1.534 110.516 108.800 0.304 0.000 2.562 184 G HA2 0.261 4.222 3.960 0.001 0.000 0.233 184 G HA3 0.261 4.222 3.960 0.001 0.000 0.233 184 G C -0.387 174.705 174.900 0.320 0.000 1.266 184 G CA -0.228 45.102 45.100 0.384 0.000 0.852 184 G HN 0.174 nan 8.290 nan 0.000 0.581 185 L N 0.808 122.190 121.223 0.265 0.000 2.342 185 L HA 0.487 4.827 4.340 0.001 0.000 0.271 185 L C -0.024 176.920 176.870 0.123 0.000 1.008 185 L CA -0.884 54.003 54.840 0.078 0.000 0.818 185 L CB 2.155 44.200 42.059 -0.024 0.000 1.296 185 L HN 0.344 nan 8.230 nan 0.000 0.427 186 I N 1.799 122.380 120.570 0.019 0.000 2.396 186 I HA 0.225 4.395 4.170 0.001 0.000 0.292 186 I C -0.167 175.912 176.117 -0.063 0.000 0.999 186 I CA -0.658 60.646 61.300 0.006 0.000 1.310 186 I CB 1.894 39.830 38.000 -0.107 0.000 1.404 186 I HN 0.195 nan 8.210 nan 0.000 0.496 187 V N 7.812 127.660 119.914 -0.110 0.000 2.488 187 V HA 0.185 4.305 4.120 0.001 0.000 0.277 187 V C -2.075 173.956 176.094 -0.104 0.000 1.046 187 V CA -1.565 60.621 62.300 -0.190 0.000 0.986 187 V CB 0.528 32.076 31.823 -0.458 0.000 0.989 187 V HN 0.602 nan 8.190 nan 0.000 0.475 188 P HA 0.145 nan 4.420 nan 0.000 0.264 188 P C -2.358 174.955 177.300 0.022 0.000 1.193 188 P CA -0.718 62.370 63.100 -0.020 0.000 0.763 188 P CB -0.190 31.508 31.700 -0.005 0.000 0.810 189 P HA 0.137 nan 4.420 nan 0.000 0.269 189 P C -2.455 174.967 177.300 0.203 0.000 1.209 189 P CA -1.159 62.023 63.100 0.137 0.000 0.776 189 P CB -0.751 31.035 31.700 0.143 0.000 0.876 190 P HA 0.084 nan 4.420 nan 0.000 0.265 190 P C 0.610 178.087 177.300 0.295 0.000 1.193 190 P CA 0.425 63.705 63.100 0.301 0.000 0.765 190 P CB 0.172 32.093 31.700 0.368 0.000 0.823 191 T N -0.130 114.520 114.554 0.160 0.000 3.044 191 T HA 0.160 4.511 4.350 0.001 0.000 0.260 191 T C 0.424 175.155 174.700 0.053 0.000 1.019 191 T CA 0.362 62.531 62.100 0.115 0.000 0.921 191 T CB -0.069 68.851 68.868 0.086 0.000 1.053 191 T HN 0.661 nan 8.240 nan 0.000 0.533 192 T N -1.976 112.587 114.554 0.015 0.000 2.865 192 T HA 0.434 4.784 4.350 0.001 0.000 0.294 192 T C 0.629 175.257 174.700 -0.120 0.000 1.119 192 T CA -0.799 61.279 62.100 -0.038 0.000 1.007 192 T CB 1.874 70.730 68.868 -0.020 0.000 1.225 192 T HN -0.010 nan 8.240 nan 0.000 0.515 193 E N 0.432 120.544 120.200 -0.146 0.000 2.107 193 E HA -0.107 4.243 4.350 0.001 0.000 0.191 193 E C 1.004 177.513 176.600 -0.153 0.000 0.982 193 E CA 1.011 57.283 56.400 -0.212 0.000 0.809 193 E CB -0.029 29.574 29.700 -0.161 0.000 0.756 193 E HN 0.603 nan 8.360 nan 0.000 0.459 194 D N 1.303 121.651 120.400 -0.087 0.000 2.097 194 D HA -0.133 4.507 4.640 0.001 0.000 0.197 194 D C 2.039 178.320 176.300 -0.031 0.000 0.984 194 D CA 0.863 54.831 54.000 -0.052 0.000 0.826 194 D CB -0.228 40.554 40.800 -0.030 0.000 0.973 194 D HN 0.161 nan 8.370 nan 0.000 0.460 195 Q N 0.421 120.212 119.800 -0.015 0.000 2.062 195 Q HA -0.207 4.134 4.340 0.001 0.000 0.209 195 Q C 2.208 178.232 176.000 0.039 0.000 0.996 195 Q CA 1.763 57.580 55.803 0.025 0.000 0.859 195 Q CB -0.179 28.589 28.738 0.049 0.000 0.920 195 Q HN 0.216 nan 8.270 nan 0.000 0.415 196 A N 0.870 123.676 122.820 -0.024 0.000 1.917 196 A HA -0.252 4.068 4.320 0.001 0.000 0.219 196 A C 2.014 179.594 177.584 -0.007 0.000 1.182 196 A CA 1.692 53.706 52.037 -0.037 0.000 0.633 196 A CB -0.550 18.153 19.000 -0.495 0.000 0.819 196 A HN 0.252 nan 8.150 nan 0.000 0.448 197 R N -0.891 119.577 120.500 -0.053 0.000 2.075 197 R HA 0.024 4.364 4.340 0.001 0.000 0.226 197 R C 2.420 178.733 176.300 0.021 0.000 1.114 197 R CA 1.133 57.221 56.100 -0.020 0.000 0.972 197 R CB -0.340 29.935 30.300 -0.041 0.000 0.869 197 R HN 0.460 nan 8.270 nan 0.000 0.437 198 A N 1.293 124.127 122.820 0.022 0.000 1.902 198 A HA -0.221 4.099 4.320 0.001 0.000 0.217 198 A C 2.133 179.752 177.584 0.059 0.000 1.181 198 A CA 1.603 53.659 52.037 0.032 0.000 0.623 198 A CB -0.537 18.479 19.000 0.028 0.000 0.818 198 A HN 0.381 nan 8.150 nan 0.000 0.443 199 R N -0.845 119.714 120.500 0.099 0.000 2.091 199 R HA -0.124 4.216 4.340 0.001 0.000 0.238 199 R C 1.827 178.209 176.300 0.136 0.000 1.136 199 R CA 2.131 58.323 56.100 0.153 0.000 0.959 199 R CB -0.293 30.139 30.300 0.221 0.000 0.856 199 R HN 0.418 nan 8.270 nan 0.000 0.437 200 M N 0.194 119.870 119.600 0.127 0.000 2.562 200 M HA -0.010 4.470 4.480 0.001 0.000 0.257 200 M C 1.434 177.768 176.300 0.056 0.000 1.099 200 M CA 1.176 56.539 55.300 0.104 0.000 1.099 200 M CB -0.144 32.529 32.600 0.122 0.000 1.427 200 M HN 0.310 nan 8.290 nan 0.000 0.489 201 E N 0.420 120.644 120.200 0.041 0.000 2.086 201 E HA -0.090 4.261 4.350 0.001 0.000 0.190 201 E C 2.103 178.701 176.600 -0.002 0.000 0.975 201 E CA 1.268 57.678 56.400 0.016 0.000 0.813 201 E CB 0.178 29.886 29.700 0.012 0.000 0.768 201 E HN 0.501 nan 8.360 nan 0.000 0.457 202 S N 0.226 115.921 115.700 -0.008 0.000 2.372 202 S HA -0.178 4.292 4.470 0.001 0.000 0.227 202 S C 1.885 176.443 174.600 -0.069 0.000 1.044 202 S CA 1.198 59.371 58.200 -0.045 0.000 1.050 202 S CB -0.961 62.199 63.200 -0.068 0.000 0.901 202 S HN 0.418 nan 8.310 nan 0.000 0.447 203 G N 1.392 110.160 108.800 -0.054 0.000 2.225 203 G HA2 -0.398 3.563 3.960 0.001 0.000 0.267 203 G HA3 -0.398 3.563 3.960 0.001 0.000 0.267 203 G C 0.504 175.317 174.900 -0.145 0.000 1.024 203 G CA 0.767 45.827 45.100 -0.067 0.000 0.784 203 G HN 0.790 nan 8.290 nan 0.000 0.507 204 Q N -1.399 118.251 119.800 -0.250 0.000 2.291 204 Q HA 0.074 4.414 4.340 0.001 0.000 0.205 204 Q C 0.324 175.951 176.000 -0.622 0.000 0.970 204 Q CA 0.779 56.287 55.803 -0.491 0.000 0.876 204 Q CB 0.038 28.362 28.738 -0.691 0.000 0.935 204 Q HN 0.716 nan 8.270 nan 0.000 0.455 205 Y N -0.542 119.702 120.300 -0.093 0.000 2.545 205 Y HA 0.442 4.993 4.550 0.000 0.000 0.348 205 Y C -0.302 175.448 175.900 -0.249 0.000 1.002 205 Y CA -1.515 56.486 58.100 -0.163 0.000 1.039 205 Y CB 1.266 39.658 38.460 -0.115 0.000 1.271 205 Y HN -0.186 nan 8.280 nan 0.000 0.467 206 R N 0.719 121.055 120.500 -0.273 0.000 2.623 206 R HA 0.325 4.666 4.340 0.001 0.000 0.271 206 R C -1.180 174.914 176.300 -0.343 0.000 1.043 206 R CA 0.352 56.157 56.100 -0.492 0.000 1.083 206 R CB 0.315 29.915 30.300 -1.166 0.000 0.974 206 R HN 0.610 nan 8.270 nan 0.000 0.436 207 c N 3.792 122.308 118.600 -0.140 0.000 2.871 207 c HA 0.223 4.794 4.570 0.001 0.000 0.378 207 c C 0.070 174.117 174.090 -0.071 0.000 1.052 207 c CA -0.655 55.654 56.329 -0.033 0.000 1.250 207 c CB 1.166 43.677 42.510 0.001 0.000 1.689 207 c HN 0.767 nan 8.230 nan 0.000 0.506 208 L N 2.864 123.985 121.223 -0.170 0.000 2.556 208 L HA 0.509 4.850 4.340 0.001 0.000 0.226 208 L C 0.483 177.150 176.870 -0.339 0.000 1.089 208 L CA 1.575 56.231 54.840 -0.306 0.000 0.864 208 L CB -0.367 41.334 42.059 -0.597 0.000 1.067 208 L HN 0.822 nan 8.230 nan 0.000 0.477 209 D N -3.148 117.007 120.400 -0.409 0.000 2.755 209 D HA 0.026 4.667 4.640 0.001 0.000 0.277 209 D C 0.488 176.547 176.300 -0.402 0.000 1.261 209 D CA -0.342 53.383 54.000 -0.457 0.000 0.759 209 D CB 0.158 40.429 40.800 -0.882 0.000 1.279 209 D HN -0.014 nan 8.370 nan 0.000 0.420 210 W N 1.272 122.527 121.300 -0.075 0.000 2.392 210 W HA -0.031 4.629 4.660 0.001 0.000 0.279 210 W C 1.451 178.034 176.519 0.107 0.000 1.225 210 W CA 0.566 57.942 57.345 0.052 0.000 1.233 210 W CB -0.976 28.556 29.460 0.121 0.000 1.122 210 W HN 0.544 nan 8.180 nan 0.000 0.561 211 W N -0.648 120.234 121.300 -0.696 0.000 2.770 211 W HA 0.218 4.878 4.660 0.000 0.000 0.256 211 W C -0.221 176.192 176.519 -0.176 0.000 1.291 211 W CA -0.254 56.722 57.345 -0.616 0.000 1.396 211 W CB -1.462 27.273 29.460 -1.207 0.000 1.114 211 W HN -0.143 nan 8.180 nan 0.000 0.637 212 F N 2.573 122.140 119.950 -0.638 0.000 2.564 212 F HA 0.429 4.956 4.527 0.001 0.000 0.361 212 F C -0.734 174.956 175.800 -0.182 0.000 1.161 212 F CA -0.588 57.150 58.000 -0.437 0.000 1.198 212 F CB 0.191 38.687 39.000 -0.841 0.000 1.424 212 F HN -0.322 nan 8.300 nan 0.000 0.517 213 c N 4.034 122.778 118.600 0.239 0.000 2.454 213 c HA 0.635 5.205 4.570 0.001 0.000 0.336 213 c C -0.698 173.557 174.090 0.275 0.000 1.189 213 c CA -0.703 55.753 56.329 0.212 0.000 1.877 213 c CB 0.914 43.434 42.510 0.016 0.000 2.348 213 c HN 0.862 nan 8.230 nan 0.000 0.508 214 W N 1.335 122.649 121.300 0.023 0.000 3.062 214 W HA 0.704 5.364 4.660 0.001 0.000 0.336 214 W C -1.442 175.112 176.519 0.058 0.000 1.224 214 W CA -0.840 56.510 57.345 0.009 0.000 1.159 214 W CB 0.776 30.305 29.460 0.114 0.000 1.454 214 W HN 0.744 nan 8.180 nan 0.000 0.569 215 D N -0.596 119.931 120.400 0.211 0.000 2.781 215 D HA 0.502 5.142 4.640 0.001 0.000 0.295 215 D C -0.626 175.829 176.300 0.258 0.000 1.143 215 D CA -0.566 53.514 54.000 0.132 0.000 1.076 215 D CB 1.222 42.120 40.800 0.162 0.000 1.444 215 D HN 0.268 nan 8.370 nan 0.000 0.567 216 T N -2.544 112.119 114.554 0.183 0.000 3.401 216 T HA 0.459 4.809 4.350 0.001 0.000 0.341 216 T C -2.008 172.779 174.700 0.146 0.000 1.674 216 T CA -0.932 61.293 62.100 0.208 0.000 1.600 216 T CB 0.753 69.745 68.868 0.206 0.000 0.974 216 T HN 0.317 nan 8.240 nan 0.000 0.672 217 P HA 0.384 nan 4.420 nan 0.000 0.261 217 P C 0.492 177.849 177.300 0.096 0.000 1.268 217 P CA -0.204 62.955 63.100 0.099 0.000 0.833 217 P CB 0.107 31.858 31.700 0.085 0.000 1.231 218 A N 1.284 124.185 122.820 0.134 0.000 2.440 218 A HA 0.393 4.713 4.320 0.001 0.000 0.251 218 A C 0.806 178.458 177.584 0.114 0.000 1.089 218 A CA -0.105 52.020 52.037 0.147 0.000 0.779 218 A CB -0.127 19.045 19.000 0.286 0.000 1.022 218 A HN 0.318 nan 8.150 nan 0.000 0.492 219 S N 2.684 118.432 115.700 0.081 0.000 2.560 219 S HA 0.081 4.551 4.470 0.001 0.000 0.284 219 S C 1.123 175.747 174.600 0.041 0.000 1.327 219 S CA -0.009 58.221 58.200 0.051 0.000 1.055 219 S CB 0.440 63.661 63.200 0.035 0.000 0.868 219 S HN 0.718 nan 8.310 nan 0.000 0.506 220 R N 1.416 121.928 120.500 0.020 0.000 2.139 220 R HA -0.133 4.208 4.340 0.001 0.000 0.243 220 R C 1.292 177.578 176.300 -0.024 0.000 1.145 220 R CA 2.050 58.147 56.100 -0.004 0.000 0.976 220 R CB -0.420 29.875 30.300 -0.009 0.000 0.866 220 R HN 0.720 nan 8.270 nan 0.000 0.449 221 D N 0.378 120.768 120.400 -0.016 0.000 2.084 221 D HA -0.139 4.502 4.640 0.001 0.000 0.194 221 D C 1.477 177.754 176.300 -0.038 0.000 0.990 221 D CA 1.165 55.147 54.000 -0.031 0.000 0.826 221 D CB -0.422 40.365 40.800 -0.021 0.000 0.971 221 D HN 0.102 nan 8.370 nan 0.000 0.453 222 D N 0.191 120.591 120.400 0.000 0.000 2.126 222 D HA -0.130 4.510 4.640 0.001 0.000 0.190 222 D C 2.269 178.588 176.300 0.032 0.000 1.001 222 D CA 0.681 54.704 54.000 0.038 0.000 0.841 222 D CB -0.429 40.434 40.800 0.106 0.000 0.949 222 D HN 0.066 nan 8.370 nan 0.000 0.446 223 V N 1.098 121.019 119.914 0.012 0.000 2.407 223 V HA -0.162 3.959 4.120 0.001 0.000 0.248 223 V C 2.429 178.384 176.094 -0.231 0.000 1.055 223 V CA 1.395 63.612 62.300 -0.140 0.000 1.049 223 V CB -0.295 31.450 31.823 -0.130 0.000 0.662 223 V HN 0.142 nan 8.190 nan 0.000 0.455 224 E N 0.050 120.148 120.200 -0.171 0.000 2.152 224 E HA -0.213 4.137 4.350 0.001 0.000 0.192 224 E C 2.239 178.683 176.600 -0.261 0.000 0.983 224 E CA 1.211 57.497 56.400 -0.190 0.000 0.818 224 E CB 0.072 29.693 29.700 -0.132 0.000 0.758 224 E HN 0.786 nan 8.360 nan 0.000 0.467 225 E N -0.025 120.010 120.200 -0.275 0.000 2.106 225 E HA -0.124 4.227 4.350 0.001 0.000 0.192 225 E C 1.890 177.971 176.600 -0.864 0.000 0.984 225 E CA 1.004 57.134 56.400 -0.450 0.000 0.806 225 E CB -0.025 29.497 29.700 -0.297 0.000 0.750 225 E HN 0.175 nan 8.360 nan 0.000 0.458 226 A N 1.226 123.702 122.820 -0.572 0.000 1.898 226 A HA -0.100 4.221 4.320 0.001 0.000 0.216 226 A C 2.211 179.543 177.584 -0.421 0.000 1.181 226 A CA 1.106 52.856 52.037 -0.478 0.000 0.620 226 A CB -0.371 18.523 19.000 -0.177 0.000 0.819 226 A HN 0.147 nan 8.150 nan 0.000 0.442 227 R N -0.879 119.393 120.500 -0.380 0.000 2.081 227 R HA -0.115 4.225 4.340 0.001 0.000 0.235 227 R C 2.490 178.654 176.300 -0.227 0.000 1.131 227 R CA 1.425 57.359 56.100 -0.277 0.000 0.960 227 R CB -0.334 29.818 30.300 -0.247 0.000 0.856 227 R HN 0.584 nan 8.270 nan 0.000 0.436 228 R N 0.249 120.581 120.500 -0.281 0.000 2.103 228 R HA -0.203 4.137 4.340 0.001 0.000 0.242 228 R C 1.926 178.156 176.300 -0.116 0.000 1.142 228 R CA 1.780 57.754 56.100 -0.210 0.000 0.960 228 R CB -0.329 29.822 30.300 -0.249 0.000 0.858 228 R HN 0.360 nan 8.270 nan 0.000 0.439 229 Y N 0.417 120.654 120.300 -0.105 0.000 2.145 229 Y HA -0.230 4.320 4.550 0.001 0.000 0.286 229 Y C 2.345 178.186 175.900 -0.099 0.000 1.145 229 Y CA 0.824 58.856 58.100 -0.114 0.000 1.148 229 Y CB -0.182 38.201 38.460 -0.128 0.000 0.981 229 Y HN 0.052 nan 8.280 nan 0.000 0.507 230 L N -0.333 120.921 121.223 0.052 0.000 2.093 230 L HA -0.181 4.159 4.340 0.001 0.000 0.208 230 L C 2.535 179.391 176.870 -0.024 0.000 1.085 230 L CA 1.131 55.971 54.840 -0.000 0.000 0.755 230 L CB -0.543 41.497 42.059 -0.031 0.000 0.904 230 L HN 0.168 nan 8.230 nan 0.000 0.435 231 R N 0.052 120.526 120.500 -0.044 0.000 2.081 231 R HA -0.172 4.168 4.340 0.001 0.000 0.235 231 R C 2.461 178.744 176.300 -0.028 0.000 1.131 231 R CA 1.404 57.477 56.100 -0.044 0.000 0.960 231 R CB -0.301 29.964 30.300 -0.058 0.000 0.856 231 R HN 0.268 nan 8.270 nan 0.000 0.436 232 R N 0.587 121.076 120.500 -0.018 0.000 2.103 232 R HA -0.167 4.173 4.340 0.001 0.000 0.242 232 R C 2.020 178.310 176.300 -0.017 0.000 1.142 232 R CA 1.797 57.891 56.100 -0.011 0.000 0.960 232 R CB -0.244 30.059 30.300 0.005 0.000 0.858 232 R HN 0.227 nan 8.270 nan 0.000 0.439 233 A N 0.207 123.016 122.820 -0.018 0.000 1.968 233 A HA 0.029 4.349 4.320 0.001 0.000 0.217 233 A C 2.223 179.793 177.584 -0.024 0.000 1.169 233 A CA 1.339 53.359 52.037 -0.029 0.000 0.638 233 A CB -0.454 18.526 19.000 -0.032 0.000 0.812 233 A HN 0.537 nan 8.150 nan 0.000 0.446 234 A N -0.538 122.269 122.820 -0.021 0.000 2.067 234 A HA 0.094 4.415 4.320 0.001 0.000 0.217 234 A C 1.061 178.634 177.584 -0.017 0.000 1.156 234 A CA 0.628 52.653 52.037 -0.019 0.000 0.683 234 A CB -0.216 18.770 19.000 -0.022 0.000 0.808 234 A HN 0.572 nan 8.150 nan 0.000 0.455 235 E N 0.769 120.959 120.200 -0.017 0.000 2.223 235 E HA 0.268 4.618 4.350 0.001 0.000 0.282 235 E C -0.276 176.318 176.600 -0.010 0.000 1.046 235 E CA -0.541 55.850 56.400 -0.014 0.000 0.857 235 E CB 0.410 30.101 29.700 -0.014 0.000 1.055 235 E HN 0.189 nan 8.360 nan 0.000 0.409 236 K N 5.658 126.053 120.400 -0.007 0.000 2.447 236 K HA 0.125 4.445 4.320 0.001 0.000 0.281 236 K C -2.364 174.236 176.600 0.001 0.000 1.031 236 K CA -1.111 55.174 56.287 -0.003 0.000 1.019 236 K CB 0.425 32.924 32.500 -0.002 0.000 0.918 236 K HN 0.247 nan 8.250 nan 0.000 0.476 237 P HA 0.032 nan 4.420 nan 0.000 0.269 237 P C -0.404 176.904 177.300 0.012 0.000 1.209 237 P CA -0.124 62.982 63.100 0.009 0.000 0.776 237 P CB 1.192 32.901 31.700 0.016 0.000 0.876 238 A N 2.883 125.710 122.820 0.012 0.000 1.970 238 A HA -0.043 4.277 4.320 0.001 0.000 0.216 238 A C 0.904 178.499 177.584 0.019 0.000 1.170 238 A CA 1.284 53.329 52.037 0.012 0.000 0.645 238 A CB -0.308 18.698 19.000 0.009 0.000 0.816 238 A HN 0.509 nan 8.150 nan 0.000 0.447 239 K N 0.450 120.864 120.400 0.024 0.000 2.545 239 K HA 0.557 4.877 4.320 0.001 0.000 0.252 239 K C -1.470 175.156 176.600 0.044 0.000 0.948 239 K CA -0.414 55.892 56.287 0.032 0.000 0.827 239 K CB 1.181 33.696 32.500 0.025 0.000 1.128 239 K HN 0.263 nan 8.250 nan 0.000 0.429 240 L N 5.694 126.956 121.223 0.064 0.000 2.326 240 L HA 0.230 4.570 4.340 0.001 0.000 0.278 240 L C 1.449 178.387 176.870 0.112 0.000 1.092 240 L CA -0.389 54.505 54.840 0.090 0.000 0.810 240 L CB 0.871 42.994 42.059 0.107 0.000 1.153 240 L HN 0.661 nan 8.230 nan 0.000 0.439 241 L N 2.462 123.751 121.223 0.110 0.000 2.362 241 L HA -0.227 4.114 4.340 0.001 0.000 0.219 241 L C 2.051 178.986 176.870 0.108 0.000 1.134 241 L CA 1.048 55.941 54.840 0.090 0.000 0.807 241 L CB -0.402 41.706 42.059 0.081 0.000 0.927 241 L HN 0.662 nan 8.230 nan 0.000 0.447 242 Y N 1.467 121.790 120.300 0.038 0.000 2.145 242 Y HA -0.306 4.244 4.550 0.001 0.000 0.286 242 Y C 2.317 178.235 175.900 0.030 0.000 1.145 242 Y CA 1.840 59.967 58.100 0.045 0.000 1.148 242 Y CB -0.152 38.340 38.460 0.054 0.000 0.981 242 Y HN 0.173 nan 8.280 nan 0.000 0.507 243 E N -0.142 120.116 120.200 0.096 0.000 2.284 243 E HA -0.255 4.096 4.350 0.001 0.000 0.200 243 E C 1.021 177.567 176.600 -0.090 0.000 1.008 243 E CA 1.672 58.081 56.400 0.015 0.000 0.829 243 E CB -0.113 29.634 29.700 0.078 0.000 0.744 243 E HN 0.654 nan 8.360 nan 0.000 0.491 244 E N -0.896 119.245 120.200 -0.097 0.000 2.603 244 E HA 0.270 4.620 4.350 0.001 0.000 0.211 244 E C -0.354 176.172 176.600 -0.123 0.000 0.995 244 E CA -0.184 56.163 56.400 -0.088 0.000 0.990 244 E CB 1.333 31.006 29.700 -0.045 0.000 1.036 244 E HN 0.159 nan 8.360 nan 0.000 0.475 245 A N 0.000 122.706 122.820 -0.190 0.000 2.254 245 A HA 0.000 4.320 4.320 0.001 0.000 0.244 245 A CA 0.000 51.924 52.037 -0.188 0.000 0.836 245 A CB 0.000 18.884 19.000 -0.193 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486