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 1rli_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIAVINGGTR SGGNTDVLAE KAVQGFDAEH IYLXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXDYDS IIERILQCHI LIFATPIYWF GMSGTLKLFI DRWSQTLRDP DATA SEQUENCE RFPDFKQQMS VKQAYVIAVG GDNPKIKGLP LIQQFEHIFH FMGMSFKGYV DATA SEQUENCE LGEGNRPGDI LRDHQALSAA SRLLKRSDA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.614 176.600 0.023 0.000 0.988 2 K CA 0.000 56.353 56.287 0.110 0.000 0.838 2 K CB 0.000 32.611 32.500 0.184 0.000 1.064 3 I N -1.218 119.325 120.570 -0.045 0.000 2.689 3 I HA 0.860 5.030 4.170 0.000 0.000 0.299 3 I C -1.349 174.665 176.117 -0.172 0.000 1.059 3 I CA -1.064 60.145 61.300 -0.152 0.000 1.055 3 I CB 2.371 40.246 38.000 -0.208 0.000 1.243 3 I HN -0.051 nan 8.210 nan 0.000 0.425 4 A N 4.645 127.335 122.820 -0.216 0.000 2.386 4 A HA 0.788 5.108 4.320 0.000 0.000 0.311 4 A C -1.096 176.288 177.584 -0.333 0.000 1.068 4 A CA -0.654 51.228 52.037 -0.258 0.000 0.743 4 A CB 1.949 20.825 19.000 -0.207 0.000 1.258 4 A HN 0.567 nan 8.150 nan 0.000 0.429 5 V N 3.077 122.751 119.914 -0.400 0.000 2.347 5 V HA 0.316 4.437 4.120 0.000 0.000 0.280 5 V C -0.355 175.500 176.094 -0.398 0.000 1.021 5 V CA -0.047 62.014 62.300 -0.398 0.000 0.847 5 V CB 0.991 32.552 31.823 -0.437 0.000 0.990 5 V HN 0.683 nan 8.190 nan 0.000 0.444 6 I N 5.162 125.489 120.570 -0.405 0.000 2.287 6 I HA 0.298 4.468 4.170 0.000 0.000 0.290 6 I C 0.325 176.284 176.117 -0.263 0.000 1.069 6 I CA -0.035 61.033 61.300 -0.387 0.000 1.237 6 I CB 0.554 38.259 38.000 -0.493 0.000 1.418 6 I HN 0.511 nan 8.210 nan 0.000 0.481 7 N N 4.922 123.451 118.700 -0.285 0.000 2.414 7 N HA 0.196 4.937 4.740 0.000 0.000 0.256 7 N C 0.796 176.280 175.510 -0.045 0.000 1.029 7 N CA -0.039 52.917 53.050 -0.158 0.000 0.948 7 N CB 2.028 40.371 38.487 -0.239 0.000 1.102 7 N HN 0.744 nan 8.380 nan 0.000 0.496 8 G N 1.609 110.417 108.800 0.013 0.000 3.088 8 G HA2 0.147 4.107 3.960 0.000 0.000 0.212 8 G HA3 0.147 4.107 3.960 0.000 0.000 0.212 8 G C 0.733 175.662 174.900 0.049 0.000 1.173 8 G CA 0.075 45.197 45.100 0.037 0.000 0.779 8 G HN 0.589 nan 8.290 nan 0.000 0.540 9 G N -0.870 107.979 108.800 0.082 0.000 2.945 9 G HA2 0.512 4.473 3.960 0.000 0.000 0.156 9 G HA3 0.512 4.473 3.960 0.000 0.000 0.156 9 G C -0.443 174.556 174.900 0.163 0.000 1.375 9 G CA 0.170 45.337 45.100 0.110 0.000 1.039 9 G HN 0.232 nan 8.290 nan 0.000 0.586 10 T N -1.365 113.278 114.554 0.148 0.000 2.907 10 T HA 0.504 4.854 4.350 0.000 0.000 0.290 10 T C -0.582 174.105 174.700 -0.022 0.000 1.066 10 T CA -0.706 61.447 62.100 0.088 0.000 1.012 10 T CB 1.490 70.377 68.868 0.033 0.000 1.184 10 T HN 0.415 nan 8.240 nan 0.000 0.522 11 R N 1.873 122.161 120.500 -0.353 0.000 2.291 11 R HA 0.359 4.699 4.340 0.000 0.000 0.333 11 R C 0.472 176.623 176.300 -0.249 0.000 1.082 11 R CA 0.458 56.179 56.100 -0.632 0.000 0.948 11 R CB -0.147 29.556 30.300 -0.996 0.000 1.009 11 R HN 0.706 nan 8.270 nan 0.000 0.460 12 S N 1.665 117.293 115.700 -0.120 0.000 2.800 12 S HA 0.141 4.612 4.470 0.000 0.000 0.266 12 S C 0.879 175.460 174.600 -0.032 0.000 1.029 12 S CA 0.128 58.291 58.200 -0.062 0.000 1.302 12 S CB 0.877 64.064 63.200 -0.022 0.000 1.212 12 S HN 0.800 nan 8.310 nan 0.000 0.683 13 G N 1.050 109.838 108.800 -0.019 0.000 2.221 13 G HA2 -0.033 3.927 3.960 0.000 0.000 0.265 13 G HA3 -0.033 3.927 3.960 0.000 0.000 0.265 13 G C 0.529 175.436 174.900 0.012 0.000 1.041 13 G CA 0.118 45.217 45.100 -0.001 0.000 0.807 13 G HN 1.159 nan 8.290 nan 0.000 0.502 14 G N -0.904 107.912 108.800 0.025 0.000 2.543 14 G HA2 0.478 4.438 3.960 0.000 0.000 0.290 14 G HA3 0.478 4.438 3.960 0.000 0.000 0.290 14 G C 1.000 175.919 174.900 0.031 0.000 1.310 14 G CA 0.250 45.367 45.100 0.028 0.000 1.025 14 G HN 0.146 nan 8.290 nan 0.000 0.502 15 N N -0.464 118.252 118.700 0.026 0.000 2.094 15 N HA -0.134 4.606 4.740 0.000 0.000 0.191 15 N C 2.346 177.872 175.510 0.027 0.000 1.023 15 N CA 1.874 54.937 53.050 0.020 0.000 0.857 15 N CB -0.505 37.991 38.487 0.014 0.000 1.013 15 N HN 0.445 nan 8.380 nan 0.000 0.426 16 T N 1.585 116.160 114.554 0.035 0.000 2.821 16 T HA -0.078 4.272 4.350 0.000 0.000 0.267 16 T C 1.154 175.884 174.700 0.051 0.000 1.046 16 T CA 1.027 63.149 62.100 0.038 0.000 1.139 16 T CB -0.185 68.704 68.868 0.035 0.000 0.871 16 T HN 0.227 nan 8.240 nan 0.000 0.454 17 D N 0.890 121.333 120.400 0.072 0.000 2.144 17 D HA -0.044 4.596 4.640 0.000 0.000 0.200 17 D C 2.279 178.620 176.300 0.068 0.000 0.978 17 D CA 0.649 54.707 54.000 0.097 0.000 0.833 17 D CB -0.414 40.457 40.800 0.119 0.000 0.961 17 D HN 0.211 nan 8.370 nan 0.000 0.470 18 V N 1.194 121.135 119.914 0.045 0.000 2.295 18 V HA -0.218 3.902 4.120 0.000 0.000 0.246 18 V C 2.502 178.613 176.094 0.028 0.000 1.049 18 V CA 1.070 63.389 62.300 0.032 0.000 1.024 18 V CB -0.391 31.444 31.823 0.020 0.000 0.648 18 V HN 0.119 nan 8.190 nan 0.000 0.447 19 L N 0.481 121.718 121.223 0.022 0.000 2.046 19 L HA -0.061 4.279 4.340 0.000 0.000 0.208 19 L C 2.467 179.339 176.870 0.004 0.000 1.077 19 L CA 2.257 57.105 54.840 0.013 0.000 0.747 19 L CB -0.985 41.083 42.059 0.014 0.000 0.896 19 L HN 0.254 nan 8.230 nan 0.000 0.432 20 A N -1.070 121.757 122.820 0.012 0.000 1.902 20 A HA -0.224 4.096 4.320 0.000 0.000 0.217 20 A C 2.248 179.831 177.584 -0.000 0.000 1.181 20 A CA 1.634 53.665 52.037 -0.010 0.000 0.623 20 A CB -0.608 18.392 19.000 0.000 0.000 0.818 20 A HN 0.454 nan 8.150 nan 0.000 0.443 21 E N 0.127 120.356 120.200 0.048 0.000 2.110 21 E HA -0.165 4.186 4.350 0.000 0.000 0.193 21 E C 1.846 178.471 176.600 0.041 0.000 0.988 21 E CA 1.520 57.965 56.400 0.075 0.000 0.804 21 E CB -0.211 29.536 29.700 0.079 0.000 0.745 21 E HN 0.418 nan 8.360 nan 0.000 0.458 22 K N -0.245 120.168 120.400 0.021 0.000 2.147 22 K HA 0.009 4.329 4.320 0.000 0.000 0.205 22 K C 1.791 178.386 176.600 -0.008 0.000 1.049 22 K CA 1.245 57.541 56.287 0.014 0.000 0.936 22 K CB -0.416 32.090 32.500 0.009 0.000 0.722 22 K HN 0.211 nan 8.250 nan 0.000 0.446 23 A N -0.190 122.596 122.820 -0.057 0.000 1.970 23 A HA -0.038 4.283 4.320 0.000 0.000 0.216 23 A C 1.789 179.240 177.584 -0.222 0.000 1.170 23 A CA 1.379 53.327 52.037 -0.148 0.000 0.645 23 A CB -0.200 18.674 19.000 -0.209 0.000 0.816 23 A HN 0.157 nan 8.150 nan 0.000 0.447 24 V N -2.064 117.764 119.914 -0.143 0.000 3.542 24 V HA 0.177 4.298 4.120 0.000 0.000 0.296 24 V C 0.641 176.855 176.094 0.200 0.000 1.364 24 V CA 0.074 62.297 62.300 -0.128 0.000 1.118 24 V CB -1.184 30.539 31.823 -0.168 0.000 0.972 24 V HN 0.540 nan 8.190 nan 0.000 0.430 25 Q N 1.494 121.401 119.800 0.178 0.000 2.263 25 Q HA 0.364 4.704 4.340 0.000 0.000 0.289 25 Q C 1.350 177.491 176.000 0.235 0.000 1.061 25 Q CA 1.384 57.292 55.803 0.176 0.000 0.927 25 Q CB 0.252 29.055 28.738 0.107 0.000 1.154 25 Q HN 0.989 nan 8.270 nan 0.000 0.378 26 G N 3.351 112.229 108.800 0.131 0.000 2.176 26 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 26 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 26 G C 0.194 175.024 174.900 -0.117 0.000 0.979 26 G CA 0.298 45.393 45.100 -0.009 0.000 0.641 26 G HN 0.685 nan 8.290 nan 0.000 0.530 27 F N 0.499 120.440 119.950 -0.014 0.000 2.746 27 F HA 0.319 4.846 4.527 0.000 0.000 0.297 27 F C 1.355 177.147 175.800 -0.014 0.000 1.113 27 F CA 0.216 58.202 58.000 -0.025 0.000 1.367 27 F CB 0.495 39.461 39.000 -0.058 0.000 1.111 27 F HN 0.105 nan 8.300 nan 0.000 0.590 28 D N 1.517 122.014 120.400 0.163 0.000 2.737 28 D HA -0.183 4.457 4.640 0.000 0.000 0.238 28 D C 0.133 176.496 176.300 0.104 0.000 1.157 28 D CA 0.455 54.526 54.000 0.119 0.000 0.694 28 D CB -0.729 40.113 40.800 0.070 0.000 1.021 28 D HN 0.282 nan 8.370 nan 0.000 0.420 29 A N 1.383 124.249 122.820 0.077 0.000 2.287 29 A HA 0.503 4.824 4.320 0.000 0.000 0.273 29 A C 0.486 177.998 177.584 -0.120 0.000 1.091 29 A CA -0.341 51.650 52.037 -0.077 0.000 0.817 29 A CB 0.586 19.439 19.000 -0.243 0.000 1.069 29 A HN 0.304 nan 8.150 nan 0.000 0.492 30 E N 0.589 120.689 120.200 -0.165 0.000 2.229 30 E HA 0.311 4.661 4.350 0.000 0.000 0.283 30 E C -1.296 175.145 176.600 -0.265 0.000 1.030 30 E CA -0.140 56.199 56.400 -0.101 0.000 0.836 30 E CB 0.593 30.249 29.700 -0.074 0.000 1.068 30 E HN 0.629 nan 8.360 nan 0.000 0.401 31 H N 2.223 121.230 119.070 -0.106 0.000 2.556 31 H HA 0.325 4.882 4.556 0.000 0.000 0.310 31 H C -0.388 174.762 175.328 -0.298 0.000 1.057 31 H CA -0.313 55.590 56.048 -0.242 0.000 1.264 31 H CB 0.432 30.102 29.762 -0.155 0.000 1.404 31 H HN 0.322 nan 8.280 nan 0.000 0.462 32 I N 4.260 124.624 120.570 -0.343 0.000 2.330 32 I HA 0.142 4.312 4.170 0.000 0.000 0.289 32 I C -0.733 175.140 176.117 -0.406 0.000 1.001 32 I CA -0.675 60.463 61.300 -0.269 0.000 1.193 32 I CB 0.672 38.529 38.000 -0.237 0.000 1.345 32 I HN 0.534 nan 8.210 nan 0.000 0.461 33 Y N 6.648 126.929 120.300 -0.032 0.000 2.504 33 Y HA 0.387 4.937 4.550 0.000 0.000 0.339 33 Y C 0.534 176.408 175.900 -0.043 0.000 0.974 33 Y CA -0.536 57.547 58.100 -0.028 0.000 1.232 33 Y CB 0.570 39.030 38.460 -0.000 0.000 1.108 33 Y HN 0.397 nan 8.280 nan 0.000 0.509 59 Y N 2.055 122.435 120.300 0.135 0.000 2.128 59 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 59 Y C 1.609 177.606 175.900 0.163 0.000 1.154 59 Y CA 2.345 60.556 58.100 0.184 0.000 1.149 59 Y CB -0.001 38.559 38.460 0.167 0.000 0.976 59 Y HN -0.094 nan 8.280 nan 0.000 0.505 60 D N -0.842 119.673 120.400 0.191 0.000 2.144 60 D HA -0.200 4.440 4.640 0.000 0.000 0.199 60 D C 2.406 178.772 176.300 0.110 0.000 0.984 60 D CA 1.580 55.676 54.000 0.160 0.000 0.834 60 D CB -0.534 40.455 40.800 0.314 0.000 0.955 60 D HN 0.396 nan 8.370 nan 0.000 0.465 61 S N 0.012 115.771 115.700 0.099 0.000 2.382 61 S HA -0.091 4.379 4.470 0.000 0.000 0.228 61 S C 2.139 176.759 174.600 0.033 0.000 1.027 61 S CA 0.481 58.728 58.200 0.079 0.000 0.991 61 S CB -0.186 63.058 63.200 0.075 0.000 0.823 61 S HN 0.172 nan 8.310 nan 0.000 0.469 62 I N 1.350 121.916 120.570 -0.007 0.000 2.252 62 I HA -0.135 4.035 4.170 0.000 0.000 0.245 62 I C 2.077 178.171 176.117 -0.037 0.000 1.102 62 I CA 0.791 62.075 61.300 -0.027 0.000 1.385 62 I CB -0.275 37.709 38.000 -0.027 0.000 1.064 62 I HN 0.330 nan 8.210 nan 0.000 0.414 63 I N 0.782 121.249 120.570 -0.171 0.000 2.226 63 I HA -0.256 3.914 4.170 0.000 0.000 0.245 63 I C 2.447 178.517 176.117 -0.078 0.000 1.100 63 I CA 1.685 62.835 61.300 -0.250 0.000 1.374 63 I CB -1.196 36.335 38.000 -0.782 0.000 1.057 63 I HN 0.348 nan 8.210 nan 0.000 0.413 64 E N 0.448 120.671 120.200 0.038 0.000 2.077 64 E HA -0.199 4.151 4.350 0.000 0.000 0.193 64 E C 2.347 178.993 176.600 0.075 0.000 0.989 64 E CA 0.976 57.460 56.400 0.141 0.000 0.800 64 E CB -0.069 29.735 29.700 0.174 0.000 0.746 64 E HN 0.474 nan 8.360 nan 0.000 0.452 65 R N 0.643 121.169 120.500 0.042 0.000 2.081 65 R HA -0.113 4.227 4.340 0.000 0.000 0.235 65 R C 2.709 179.014 176.300 0.009 0.000 1.131 65 R CA 1.523 57.636 56.100 0.022 0.000 0.960 65 R CB -0.569 29.733 30.300 0.003 0.000 0.856 65 R HN 0.337 nan 8.270 nan 0.000 0.436 66 I N -1.575 119.001 120.570 0.009 0.000 2.439 66 I HA -0.146 4.024 4.170 0.000 0.000 0.251 66 I C 1.784 177.907 176.117 0.011 0.000 1.139 66 I CA 1.360 62.662 61.300 0.003 0.000 1.438 66 I CB -0.359 37.670 38.000 0.048 0.000 1.085 66 I HN 0.035 nan 8.210 nan 0.000 0.427 67 L N 0.682 121.926 121.223 0.034 0.000 2.353 67 L HA -0.134 4.206 4.340 0.000 0.000 0.220 67 L C 2.371 179.263 176.870 0.037 0.000 1.133 67 L CA 1.216 56.080 54.840 0.040 0.000 0.798 67 L CB -0.480 41.637 42.059 0.096 0.000 0.922 67 L HN 0.433 nan 8.230 nan 0.000 0.445 68 Q N -1.584 118.238 119.800 0.037 0.000 2.392 68 Q HA 0.077 4.417 4.340 0.000 0.000 0.203 68 Q C 0.264 176.289 176.000 0.042 0.000 0.917 68 Q CA -0.045 55.782 55.803 0.039 0.000 0.939 68 Q CB 0.435 29.196 28.738 0.038 0.000 1.063 68 Q HN 0.440 nan 8.270 nan 0.000 0.516 69 C N 0.640 119.955 119.300 0.026 0.000 2.341 69 C HA 0.207 4.667 4.460 0.000 0.000 0.338 69 C C 1.254 176.273 174.990 0.049 0.000 1.257 69 C CA -0.727 58.305 59.018 0.023 0.000 1.883 69 C CB 0.307 28.020 27.740 -0.045 0.000 2.334 69 C HN 0.620 nan 8.230 nan 0.000 0.524 70 H N 0.520 119.582 119.070 -0.013 0.000 2.544 70 H HA 0.433 4.990 4.556 0.000 0.000 0.269 70 H C 0.090 175.414 175.328 -0.006 0.000 0.970 70 H CA 0.428 56.469 56.048 -0.012 0.000 1.219 70 H CB 0.106 29.868 29.762 -0.000 0.000 1.421 70 H HN 0.583 nan 8.280 nan 0.000 0.555 71 I N 2.041 122.370 120.570 -0.401 0.000 2.436 71 I HA 0.278 4.448 4.170 0.000 0.000 0.289 71 I C -1.078 174.935 176.117 -0.174 0.000 1.010 71 I CA -0.814 60.316 61.300 -0.284 0.000 1.098 71 I CB 2.340 40.120 38.000 -0.368 0.000 1.266 71 I HN 0.130 nan 8.210 nan 0.000 0.434 72 L N 7.298 128.462 121.223 -0.098 0.000 2.356 72 L HA 0.594 4.934 4.340 0.000 0.000 0.277 72 L C -0.657 176.142 176.870 -0.117 0.000 0.996 72 L CA -0.566 54.170 54.840 -0.173 0.000 0.822 72 L CB 2.178 44.145 42.059 -0.152 0.000 1.256 72 L HN 0.465 nan 8.230 nan 0.000 0.413 73 I N 3.084 123.514 120.570 -0.234 0.000 2.355 73 I HA 0.303 4.474 4.170 0.000 0.000 0.288 73 I C -0.835 175.146 176.117 -0.228 0.000 0.999 73 I CA -0.294 60.940 61.300 -0.110 0.000 1.163 73 I CB 1.328 39.231 38.000 -0.161 0.000 1.316 73 I HN 0.382 nan 8.210 nan 0.000 0.454 74 F N 5.421 125.365 119.950 -0.011 0.000 2.390 74 F HA 0.511 5.038 4.527 0.000 0.000 0.361 74 F C 0.688 176.457 175.800 -0.051 0.000 1.124 74 F CA -0.390 57.604 58.000 -0.009 0.000 1.149 74 F CB 1.143 40.141 39.000 -0.003 0.000 1.160 74 F HN 0.436 nan 8.300 nan 0.000 0.501 75 A N 3.076 125.935 122.820 0.065 0.000 2.287 75 A HA 0.706 5.026 4.320 0.000 0.000 0.317 75 A C -0.286 177.332 177.584 0.056 0.000 1.220 75 A CA -0.472 51.589 52.037 0.039 0.000 0.835 75 A CB 1.208 20.199 19.000 -0.015 0.000 1.180 75 A HN 0.595 nan 8.150 nan 0.000 0.500 76 T N 3.758 118.348 114.554 0.060 0.000 2.923 76 T HA 0.701 5.051 4.350 0.000 0.000 0.311 76 T C -3.173 171.496 174.700 -0.051 0.000 1.183 76 T CA -1.506 60.603 62.100 0.015 0.000 1.020 76 T CB 1.903 70.814 68.868 0.072 0.000 1.165 76 T HN 0.424 nan 8.240 nan 0.000 0.482 77 P HA 0.434 nan 4.420 nan 0.000 0.276 77 P C -0.665 176.454 177.300 -0.301 0.000 1.252 77 P CA -0.483 62.498 63.100 -0.198 0.000 0.802 77 P CB 0.861 32.417 31.700 -0.238 0.000 1.035 78 I N 1.870 122.342 120.570 -0.164 0.000 2.315 78 I HA 0.197 4.367 4.170 0.000 0.000 0.291 78 I C -0.266 175.828 176.117 -0.039 0.000 1.006 78 I CA -0.539 60.689 61.300 -0.120 0.000 1.265 78 I CB 0.214 38.177 38.000 -0.063 0.000 1.387 78 I HN 0.203 nan 8.210 nan 0.000 0.475 79 Y N 4.651 124.916 120.300 -0.059 0.000 2.328 79 Y HA 0.208 4.758 4.550 0.000 0.000 0.336 79 Y C -0.500 175.397 175.900 -0.005 0.000 0.960 79 Y CA -2.054 56.011 58.100 -0.058 0.000 1.134 79 Y CB 0.907 39.437 38.460 0.117 0.000 1.166 79 Y HN 0.578 nan 8.280 nan 0.000 0.464 80 W N 4.510 125.746 121.300 -0.106 0.000 5.963 80 W HA -0.264 4.396 4.660 0.000 0.000 0.400 80 W C -0.005 176.513 176.519 -0.002 0.000 1.530 80 W CA 0.416 57.676 57.345 -0.142 0.000 1.004 80 W CB -2.430 27.060 29.460 0.049 0.000 2.706 80 W HN 0.636 nan 8.180 nan 0.000 1.495 81 F N -2.043 117.968 119.950 0.102 0.000 3.057 81 F HA -0.208 4.319 4.527 0.000 0.000 0.287 81 F C 1.273 177.110 175.800 0.062 0.000 0.834 81 F CA 1.099 59.139 58.000 0.066 0.000 1.147 81 F CB -1.595 37.444 39.000 0.065 0.000 1.245 81 F HN 0.326 nan 8.300 nan 0.000 0.509 82 G N -0.957 107.930 108.800 0.145 0.000 2.975 82 G HA2 0.750 4.710 3.960 0.000 0.000 0.291 82 G HA3 0.750 4.710 3.960 0.000 0.000 0.291 82 G C -0.242 174.670 174.900 0.020 0.000 1.334 82 G CA -0.718 44.426 45.100 0.073 0.000 0.843 82 G HN 0.244 nan 8.290 nan 0.000 0.548 83 M N -0.041 119.537 119.600 -0.037 0.000 2.012 83 M HA 0.606 5.086 4.480 0.000 0.000 0.248 83 M C 0.807 177.061 176.300 -0.076 0.000 1.238 83 M CA -0.533 54.743 55.300 -0.040 0.000 0.980 83 M CB 0.678 33.258 32.600 -0.033 0.000 1.346 83 M HN 0.586 nan 8.290 nan 0.000 0.511 84 S N -0.211 115.391 115.700 -0.164 0.000 2.600 84 S HA 0.323 4.794 4.470 0.000 0.000 0.265 84 S C 1.077 175.731 174.600 0.089 0.000 1.325 84 S CA -0.375 57.722 58.200 -0.171 0.000 1.002 84 S CB 0.721 63.786 63.200 -0.224 0.000 0.921 84 S HN 0.873 nan 8.310 nan 0.000 0.554 85 G N 0.673 109.611 108.800 0.230 0.000 2.432 85 G HA2 -0.109 3.851 3.960 0.000 0.000 0.219 85 G HA3 -0.109 3.851 3.960 0.000 0.000 0.219 85 G C 1.209 176.175 174.900 0.111 0.000 1.135 85 G CA 1.063 46.253 45.100 0.150 0.000 0.767 85 G HN 0.751 nan 8.290 nan 0.000 0.550 86 T N 0.995 115.627 114.554 0.130 0.000 2.777 86 T HA -0.104 4.246 4.350 0.000 0.000 0.266 86 T C 2.203 176.985 174.700 0.137 0.000 1.040 86 T CA 1.130 63.303 62.100 0.121 0.000 1.141 86 T CB -0.181 68.757 68.868 0.116 0.000 0.868 86 T HN 0.140 nan 8.240 nan 0.000 0.444 87 L N 1.288 122.583 121.223 0.120 0.000 2.093 87 L HA 0.103 4.444 4.340 0.000 0.000 0.208 87 L C 2.217 179.161 176.870 0.123 0.000 1.085 87 L CA 1.727 56.670 54.840 0.171 0.000 0.755 87 L CB -0.583 41.579 42.059 0.171 0.000 0.904 87 L HN -0.003 nan 8.230 nan 0.000 0.435 88 K N -0.031 120.391 120.400 0.036 0.000 2.032 88 K HA -0.144 4.176 4.320 0.000 0.000 0.209 88 K C 1.972 178.544 176.600 -0.046 0.000 1.048 88 K CA 1.972 58.228 56.287 -0.051 0.000 0.927 88 K CB -0.719 31.754 32.500 -0.044 0.000 0.712 88 K HN 0.421 nan 8.250 nan 0.000 0.441 89 L N -0.165 121.071 121.223 0.021 0.000 2.131 89 L HA -0.128 4.212 4.340 0.000 0.000 0.210 89 L C 2.335 179.228 176.870 0.038 0.000 1.092 89 L CA 1.203 56.052 54.840 0.014 0.000 0.759 89 L CB -0.493 41.594 42.059 0.048 0.000 0.903 89 L HN 0.188 nan 8.230 nan 0.000 0.435 90 F N 0.926 120.866 119.950 -0.016 0.000 2.084 90 F HA -0.167 4.360 4.527 0.000 0.000 0.296 90 F C 2.270 178.000 175.800 -0.115 0.000 1.111 90 F CA 1.427 59.474 58.000 0.078 0.000 1.224 90 F CB -0.184 38.913 39.000 0.162 0.000 0.991 90 F HN -0.144 nan 8.300 nan 0.000 0.471 91 I N 0.255 120.536 120.570 -0.482 0.000 2.315 91 I HA -0.268 3.902 4.170 0.000 0.000 0.248 91 I C 1.885 177.555 176.117 -0.746 0.000 1.117 91 I CA 1.353 61.934 61.300 -1.199 0.000 1.404 91 I CB -0.583 36.858 38.000 -0.931 0.000 1.071 91 I HN 0.092 nan 8.210 nan 0.000 0.419 92 D N 0.619 120.787 120.400 -0.386 0.000 2.149 92 D HA -0.202 4.438 4.640 0.000 0.000 0.198 92 D C 2.200 178.393 176.300 -0.178 0.000 0.990 92 D CA 1.019 54.875 54.000 -0.240 0.000 0.839 92 D CB -0.240 40.459 40.800 -0.170 0.000 0.948 92 D HN 0.172 nan 8.370 nan 0.000 0.460 93 R N -0.462 119.910 120.500 -0.213 0.000 2.285 93 R HA -0.116 4.224 4.340 0.000 0.000 0.213 93 R C 1.547 177.849 176.300 0.003 0.000 1.068 93 R CA 0.524 56.496 56.100 -0.214 0.000 1.004 93 R CB -0.142 29.841 30.300 -0.528 0.000 0.873 93 R HN 0.181 nan 8.270 nan 0.000 0.467 94 W N 0.096 121.314 121.300 -0.137 0.000 2.387 94 W HA -0.048 4.612 4.660 0.000 0.000 0.272 94 W C 2.132 178.647 176.519 -0.007 0.000 1.224 94 W CA 0.647 57.964 57.345 -0.048 0.000 1.210 94 W CB -0.845 28.688 29.460 0.122 0.000 1.125 94 W HN 0.066 nan 8.180 nan 0.000 0.572 95 S N -0.335 115.470 115.700 0.174 0.000 2.382 95 S HA -0.187 4.283 4.470 0.000 0.000 0.228 95 S C 1.872 176.512 174.600 0.068 0.000 1.027 95 S CA 1.154 59.418 58.200 0.107 0.000 0.991 95 S CB -0.178 63.036 63.200 0.022 0.000 0.823 95 S HN 0.263 nan 8.310 nan 0.000 0.469 96 Q N 0.612 120.422 119.800 0.016 0.000 2.083 96 Q HA -0.004 4.336 4.340 0.000 0.000 0.198 96 Q C 2.315 178.320 176.000 0.008 0.000 0.969 96 Q CA 1.258 57.059 55.803 -0.004 0.000 0.838 96 Q CB -1.026 27.677 28.738 -0.059 0.000 0.900 96 Q HN 0.498 nan 8.270 nan 0.000 0.436 97 T N 1.786 116.309 114.554 -0.052 0.000 2.867 97 T HA -0.037 4.313 4.350 0.000 0.000 0.268 97 T C 1.933 176.575 174.700 -0.096 0.000 1.057 97 T CA 0.568 62.533 62.100 -0.225 0.000 1.136 97 T CB -0.133 68.242 68.868 -0.822 0.000 0.874 97 T HN 0.167 nan 8.240 nan 0.000 0.466 98 L N 0.166 121.435 121.223 0.077 0.000 2.450 98 L HA 0.033 4.373 4.340 0.000 0.000 0.224 98 L C 2.277 179.237 176.870 0.150 0.000 1.149 98 L CA 1.114 56.086 54.840 0.221 0.000 0.816 98 L CB -0.179 42.046 42.059 0.276 0.000 0.932 98 L HN 0.121 nan 8.230 nan 0.000 0.449 99 R N -1.532 119.031 120.500 0.104 0.000 2.535 99 R HA 0.089 4.429 4.340 0.000 0.000 0.323 99 R C -0.175 176.174 176.300 0.082 0.000 0.979 99 R CA -0.233 55.919 56.100 0.087 0.000 1.120 99 R CB 0.469 30.809 30.300 0.068 0.000 1.306 99 R HN 0.007 nan 8.270 nan 0.000 0.540 100 D N 2.101 122.564 120.400 0.104 0.000 2.336 100 D HA 0.066 4.707 4.640 0.000 0.000 0.249 100 D C -1.343 175.027 176.300 0.117 0.000 1.213 100 D CA -2.237 51.839 54.000 0.127 0.000 0.870 100 D CB 1.589 42.520 40.800 0.218 0.000 1.076 100 D HN -0.028 nan 8.370 nan 0.000 0.483 101 P HA -0.112 nan 4.420 nan 0.000 0.225 101 P C 0.876 178.164 177.300 -0.020 0.000 1.148 101 P CA 0.651 63.769 63.100 0.029 0.000 0.779 101 P CB 0.396 32.104 31.700 0.014 0.000 0.780 102 R N -1.433 119.022 120.500 -0.075 0.000 2.235 102 R HA 0.069 4.409 4.340 0.000 0.000 0.213 102 R C 0.444 176.450 176.300 -0.489 0.000 1.059 102 R CA 0.712 56.634 56.100 -0.295 0.000 0.997 102 R CB -0.289 29.766 30.300 -0.410 0.000 0.884 102 R HN 0.223 nan 8.270 nan 0.000 0.462 103 F N 0.791 120.750 119.950 0.014 0.000 2.597 103 F HA 0.283 4.810 4.527 0.000 0.000 0.336 103 F C -1.557 174.284 175.800 0.067 0.000 1.432 103 F CA -2.406 55.614 58.000 0.033 0.000 1.120 103 F CB 1.351 40.339 39.000 -0.019 0.000 1.253 103 F HN -0.145 nan 8.300 nan 0.000 0.546 104 P HA -0.156 nan 4.420 nan 0.000 0.221 104 P C 0.143 177.523 177.300 0.133 0.000 1.145 104 P CA 1.529 64.702 63.100 0.122 0.000 0.795 104 P CB 0.415 32.152 31.700 0.062 0.000 0.775 105 D N -1.810 118.685 120.400 0.157 0.000 2.501 105 D HA 0.064 4.704 4.640 0.000 0.000 0.226 105 D C 1.202 177.581 176.300 0.133 0.000 1.198 105 D CA -0.536 53.532 54.000 0.113 0.000 0.830 105 D CB -0.512 40.331 40.800 0.072 0.000 1.014 105 D HN 0.029 nan 8.370 nan 0.000 0.496 106 F N 2.639 122.613 119.950 0.039 0.000 2.063 106 F HA -0.251 4.276 4.527 0.001 0.000 0.298 106 F C 2.184 177.934 175.800 -0.083 0.000 1.109 106 F CA 1.735 59.715 58.000 -0.034 0.000 1.212 106 F CB 0.108 39.074 39.000 -0.058 0.000 0.973 106 F HN -0.175 nan 8.300 nan 0.000 0.480 107 K N -0.372 119.947 120.400 -0.135 0.000 2.032 107 K HA -0.294 4.026 4.320 0.000 0.000 0.209 107 K C 2.270 178.724 176.600 -0.245 0.000 1.048 107 K CA 1.752 57.877 56.287 -0.269 0.000 0.927 107 K CB -0.385 32.056 32.500 -0.097 0.000 0.712 107 K HN 0.313 nan 8.250 nan 0.000 0.441 108 Q N 1.099 120.819 119.800 -0.134 0.000 2.084 108 Q HA -0.198 4.142 4.340 0.000 0.000 0.202 108 Q C 1.866 177.792 176.000 -0.124 0.000 0.978 108 Q CA 1.886 57.625 55.803 -0.107 0.000 0.844 108 Q CB -0.131 28.575 28.738 -0.053 0.000 0.898 108 Q HN 0.406 nan 8.270 nan 0.000 0.426 109 Q N -1.138 118.585 119.800 -0.128 0.000 2.084 109 Q HA -0.132 4.209 4.340 0.000 0.000 0.202 109 Q C 2.011 177.900 176.000 -0.185 0.000 0.978 109 Q CA 1.588 57.321 55.803 -0.118 0.000 0.844 109 Q CB -0.119 28.577 28.738 -0.070 0.000 0.898 109 Q HN 0.427 nan 8.270 nan 0.000 0.426 110 M N 0.419 119.812 119.600 -0.344 0.000 2.175 110 M HA -0.121 4.360 4.480 0.000 0.000 0.264 110 M C 2.474 178.646 176.300 -0.214 0.000 1.063 110 M CA 1.599 56.681 55.300 -0.364 0.000 1.119 110 M CB -1.135 31.063 32.600 -0.670 0.000 1.377 110 M HN 0.245 nan 8.290 nan 0.000 0.415 111 S N 0.853 116.436 115.700 -0.194 0.000 2.419 111 S HA -0.083 4.387 4.470 0.000 0.000 0.235 111 S C 1.600 176.149 174.600 -0.086 0.000 1.019 111 S CA 1.468 59.590 58.200 -0.129 0.000 0.982 111 S CB -1.255 61.868 63.200 -0.129 0.000 0.789 111 S HN 0.432 nan 8.310 nan 0.000 0.490 112 V N -1.839 118.029 119.914 -0.077 0.000 3.633 112 V HA 0.373 4.494 4.120 0.000 0.000 0.283 112 V C 0.406 176.489 176.094 -0.018 0.000 1.305 112 V CA -0.473 61.802 62.300 -0.042 0.000 1.153 112 V CB -1.032 30.771 31.823 -0.033 0.000 0.950 112 V HN 0.277 nan 8.190 nan 0.000 0.432 113 K N 1.086 121.463 120.400 -0.039 0.000 2.087 113 K HA 0.523 4.843 4.320 0.000 0.000 0.255 113 K C -0.433 176.135 176.600 -0.053 0.000 0.988 113 K CA -0.449 55.826 56.287 -0.021 0.000 0.915 113 K CB 1.174 33.647 32.500 -0.046 0.000 1.043 113 K HN 0.378 nan 8.250 nan 0.000 0.457 114 Q N 0.703 120.472 119.800 -0.052 0.000 2.290 114 Q HA 0.435 4.775 4.340 0.000 0.000 0.259 114 Q C -1.023 174.846 176.000 -0.218 0.000 0.941 114 Q CA -0.686 55.036 55.803 -0.134 0.000 0.912 114 Q CB 1.931 30.628 28.738 -0.069 0.000 1.244 114 Q HN 0.612 nan 8.270 nan 0.000 0.441 115 A N 3.073 125.656 122.820 -0.396 0.000 2.337 115 A HA 0.755 5.076 4.320 0.000 0.000 0.329 115 A C -1.550 175.777 177.584 -0.428 0.000 1.146 115 A CA -0.352 51.409 52.037 -0.460 0.000 0.800 115 A CB 0.711 18.978 19.000 -1.222 0.000 1.220 115 A HN 0.679 nan 8.150 nan 0.000 0.472 116 Y N -0.075 120.241 120.300 0.027 0.000 2.576 116 Y HA 0.594 5.144 4.550 0.000 0.000 0.346 116 Y C -0.208 175.820 175.900 0.213 0.000 1.018 116 Y CA -0.804 57.403 58.100 0.178 0.000 1.050 116 Y CB 2.536 41.016 38.460 0.033 0.000 1.280 116 Y HN 0.446 nan 8.280 nan 0.000 0.474 117 V N 3.817 124.000 119.914 0.448 0.000 2.656 117 V HA 0.502 4.622 4.120 0.000 0.000 0.307 117 V C -0.751 175.461 176.094 0.197 0.000 1.051 117 V CA -0.835 61.577 62.300 0.186 0.000 0.893 117 V CB 2.068 33.863 31.823 -0.046 0.000 0.999 117 V HN 0.561 nan 8.190 nan 0.000 0.426 118 I N 3.790 124.424 120.570 0.107 0.000 2.439 118 I HA 0.783 4.953 4.170 0.000 0.000 0.285 118 I C -0.134 176.032 176.117 0.083 0.000 1.021 118 I CA -0.510 60.847 61.300 0.095 0.000 1.091 118 I CB 1.893 39.921 38.000 0.046 0.000 1.242 118 I HN 0.707 nan 8.210 nan 0.000 0.439 119 A N 6.393 129.273 122.820 0.100 0.000 2.398 119 A HA 0.852 5.172 4.320 0.000 0.000 0.301 119 A C -1.233 176.389 177.584 0.063 0.000 1.041 119 A CA -0.487 51.601 52.037 0.085 0.000 0.711 119 A CB 1.740 20.816 19.000 0.126 0.000 1.240 119 A HN 0.387 nan 8.150 nan 0.000 0.420 120 V N 1.365 121.297 119.914 0.030 0.000 2.656 120 V HA 0.916 5.036 4.120 0.000 0.000 0.307 120 V C 0.543 176.636 176.094 -0.001 0.000 1.051 120 V CA 0.232 62.544 62.300 0.019 0.000 0.893 120 V CB 1.875 33.708 31.823 0.017 0.000 0.999 120 V HN 1.496 nan 8.190 nan 0.000 0.426 121 G N 1.787 110.584 108.800 -0.005 0.000 2.649 121 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 121 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 121 G C 0.154 175.034 174.900 -0.034 0.000 1.426 121 G CA 0.080 45.161 45.100 -0.031 0.000 0.794 121 G HN 0.959 nan 8.290 nan 0.000 0.483 122 G N -1.140 107.623 108.800 -0.061 0.000 3.393 122 G HA2 0.341 4.301 3.960 0.000 0.000 0.255 122 G HA3 0.341 4.301 3.960 0.000 0.000 0.255 122 G C -0.260 174.606 174.900 -0.057 0.000 1.097 122 G CA 0.221 45.290 45.100 -0.052 0.000 0.780 122 G HN 0.477 nan 8.290 nan 0.000 0.540 123 D N 0.827 121.185 120.400 -0.071 0.000 2.434 123 D HA 0.130 4.770 4.640 0.000 0.000 0.275 123 D C 0.562 176.896 176.300 0.056 0.000 1.172 123 D CA -0.814 53.171 54.000 -0.026 0.000 0.916 123 D CB -0.320 40.425 40.800 -0.092 0.000 1.041 123 D HN -0.034 nan 8.370 nan 0.000 0.501 124 N N 2.924 121.652 118.700 0.047 0.000 2.698 124 N HA -0.176 4.564 4.740 0.000 0.000 0.258 124 N C -1.527 174.033 175.510 0.084 0.000 0.978 124 N CA 0.673 53.760 53.050 0.062 0.000 0.777 124 N CB -0.004 38.523 38.487 0.067 0.000 0.907 124 N HN 0.349 nan 8.380 nan 0.000 0.543 125 P HA -0.213 nan 4.420 nan 0.000 0.218 125 P C 0.843 178.198 177.300 0.092 0.000 1.148 125 P CA 1.376 64.525 63.100 0.080 0.000 0.822 125 P CB 0.102 31.832 31.700 0.049 0.000 0.784 126 K N -1.111 119.338 120.400 0.081 0.000 2.280 126 K HA -0.044 4.277 4.320 0.000 0.000 0.202 126 K C 2.004 178.658 176.600 0.089 0.000 1.047 126 K CA 0.884 57.227 56.287 0.093 0.000 0.942 126 K CB -0.123 32.424 32.500 0.078 0.000 0.739 126 K HN 0.215 nan 8.250 nan 0.000 0.457 127 I N 0.417 121.034 120.570 0.078 0.000 2.899 127 I HA -0.074 4.096 4.170 0.000 0.000 0.257 127 I C 1.529 177.688 176.117 0.070 0.000 1.115 127 I CA 0.880 62.220 61.300 0.065 0.000 1.451 127 I CB -0.450 37.580 38.000 0.051 0.000 1.251 127 I HN 0.003 nan 8.210 nan 0.000 0.456 128 K N 1.023 121.485 120.400 0.104 0.000 2.439 128 K HA 0.035 4.355 4.320 0.000 0.000 0.197 128 K C 1.649 178.372 176.600 0.205 0.000 1.041 128 K CA 0.784 57.157 56.287 0.143 0.000 0.970 128 K CB -0.090 32.575 32.500 0.275 0.000 0.773 128 K HN 0.331 nan 8.250 nan 0.000 0.479 129 G N 0.533 109.427 108.800 0.156 0.000 3.042 129 G HA2 -0.002 3.959 3.960 0.000 0.000 0.212 129 G HA3 -0.002 3.959 3.960 0.000 0.000 0.212 129 G C 1.206 176.152 174.900 0.076 0.000 1.166 129 G CA -0.247 44.936 45.100 0.138 0.000 0.767 129 G HN 0.063 nan 8.290 nan 0.000 0.546 130 L N 0.395 121.648 121.223 0.050 0.000 2.083 130 L HA -0.029 4.312 4.340 0.000 0.000 0.209 130 L C -0.062 176.803 176.870 -0.009 0.000 1.083 130 L CA 1.044 55.886 54.840 0.003 0.000 0.752 130 L CB -1.020 41.045 42.059 0.010 0.000 0.899 130 L HN 0.105 nan 8.230 nan 0.000 0.433 131 P HA -0.194 nan 4.420 nan 0.000 0.216 131 P C 1.759 179.046 177.300 -0.022 0.000 1.150 131 P CA 1.061 64.157 63.100 -0.007 0.000 0.837 131 P CB 0.063 31.764 31.700 0.001 0.000 0.786 132 L N -0.938 120.287 121.223 0.004 0.000 2.046 132 L HA -0.138 4.203 4.340 0.000 0.000 0.208 132 L C 1.945 178.825 176.870 0.017 0.000 1.077 132 L CA 1.946 56.769 54.840 -0.028 0.000 0.747 132 L CB -1.193 40.895 42.059 0.048 0.000 0.896 132 L HN -0.124 nan 8.230 nan 0.000 0.432 133 I N -0.412 120.185 120.570 0.044 0.000 2.286 133 I HA -0.263 3.907 4.170 0.000 0.000 0.248 133 I C 2.532 178.677 176.117 0.046 0.000 1.115 133 I CA 1.274 62.606 61.300 0.053 0.000 1.392 133 I CB -1.255 36.572 38.000 -0.289 0.000 1.065 133 I HN 0.491 nan 8.210 nan 0.000 0.418 134 Q N 0.027 119.797 119.800 -0.051 0.000 2.119 134 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 134 Q C 2.216 178.089 176.000 -0.212 0.000 0.972 134 Q CA 1.207 56.930 55.803 -0.134 0.000 0.847 134 Q CB -0.090 28.580 28.738 -0.114 0.000 0.903 134 Q HN 0.592 nan 8.270 nan 0.000 0.433 135 Q N -0.328 119.379 119.800 -0.155 0.000 2.084 135 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 135 Q C 1.783 177.575 176.000 -0.348 0.000 0.978 135 Q CA 1.158 56.837 55.803 -0.207 0.000 0.844 135 Q CB -0.088 28.464 28.738 -0.310 0.000 0.898 135 Q HN 0.293 nan 8.270 nan 0.000 0.426 136 F N 1.409 121.109 119.950 -0.416 0.000 2.134 136 F HA -0.203 4.324 4.527 0.000 0.000 0.299 136 F C 2.465 177.717 175.800 -0.914 0.000 1.097 136 F CA 1.200 58.691 58.000 -0.850 0.000 1.264 136 F CB -0.268 38.254 39.000 -0.797 0.000 1.001 136 F HN 0.112 nan 8.300 nan 0.000 0.479 137 E N -0.257 119.819 120.200 -0.206 0.000 2.085 137 E HA -0.225 4.125 4.350 0.000 0.000 0.194 137 E C 2.242 178.846 176.600 0.007 0.000 0.994 137 E CA 1.504 57.931 56.400 0.045 0.000 0.801 137 E CB -0.313 29.471 29.700 0.141 0.000 0.743 137 E HN 0.441 nan 8.360 nan 0.000 0.453 138 H N 0.209 119.267 119.070 -0.019 0.000 2.357 138 H HA -0.013 4.543 4.556 0.000 0.000 0.301 138 H C 2.441 177.789 175.328 0.033 0.000 1.082 138 H CA 1.099 57.164 56.048 0.029 0.000 1.342 138 H CB -0.261 29.480 29.762 -0.036 0.000 1.389 138 H HN 0.214 nan 8.280 nan 0.000 0.511 139 I N 0.204 120.736 120.570 -0.063 0.000 2.142 139 I HA -0.288 3.882 4.170 0.000 0.000 0.240 139 I C 2.092 178.262 176.117 0.089 0.000 1.078 139 I CA 1.211 62.435 61.300 -0.126 0.000 1.343 139 I CB -0.320 37.391 38.000 -0.482 0.000 1.046 139 I HN 0.030 nan 8.210 nan 0.000 0.405 140 F N 0.131 120.135 119.950 0.091 0.000 2.134 140 F HA -0.216 4.312 4.527 0.000 0.000 0.299 140 F C 2.636 178.525 175.800 0.148 0.000 1.097 140 F CA 1.689 59.738 58.000 0.082 0.000 1.264 140 F CB -1.510 37.453 39.000 -0.062 0.000 1.001 140 F HN 0.149 nan 8.300 nan 0.000 0.479 141 H N -0.805 118.438 119.070 0.289 0.000 2.387 141 H HA -0.230 4.327 4.556 0.000 0.000 0.299 141 H C 2.113 177.561 175.328 0.199 0.000 1.090 141 H CA 1.791 57.974 56.048 0.224 0.000 1.332 141 H CB -0.563 29.333 29.762 0.225 0.000 1.386 141 H HN 0.173 nan 8.280 nan 0.000 0.516 142 F N -0.022 120.004 119.950 0.128 0.000 2.171 142 F HA -0.162 4.365 4.527 0.000 0.000 0.300 142 F C 1.724 177.530 175.800 0.010 0.000 1.090 142 F CA 1.160 59.194 58.000 0.055 0.000 1.293 142 F CB -0.041 39.012 39.000 0.088 0.000 1.013 142 F HN 0.175 nan 8.300 nan 0.000 0.486 143 M N -0.088 119.591 119.600 0.132 0.000 2.556 143 M HA 0.249 4.729 4.480 0.000 0.000 0.245 143 M C 1.851 178.085 176.300 -0.110 0.000 1.128 143 M CA 1.030 56.329 55.300 -0.002 0.000 1.069 143 M CB -1.346 31.336 32.600 0.135 0.000 1.469 143 M HN 0.394 nan 8.290 nan 0.000 0.494 144 G N 1.418 110.148 108.800 -0.116 0.000 2.143 144 G HA2 -0.259 3.701 3.960 0.000 0.000 0.249 144 G HA3 -0.259 3.701 3.960 0.000 0.000 0.249 144 G C 0.168 175.036 174.900 -0.053 0.000 0.981 144 G CA 0.127 45.145 45.100 -0.137 0.000 0.665 144 G HN 0.442 nan 8.290 nan 0.000 0.528 145 M N 1.151 120.760 119.600 0.015 0.000 2.235 145 M HA 0.440 4.920 4.480 0.000 0.000 0.351 145 M C 0.947 177.268 176.300 0.035 0.000 1.178 145 M CA -0.139 55.161 55.300 0.001 0.000 1.143 145 M CB 1.539 34.133 32.600 -0.011 0.000 1.530 145 M HN 0.149 nan 8.290 nan 0.000 0.461 146 S N 2.596 118.287 115.700 -0.015 0.000 2.481 146 S HA 0.205 4.675 4.470 0.000 0.000 0.276 146 S C -0.701 173.895 174.600 -0.006 0.000 1.247 146 S CA -0.531 57.678 58.200 0.016 0.000 1.053 146 S CB 0.089 63.277 63.200 -0.020 0.000 0.925 146 S HN 0.469 nan 8.310 nan 0.000 0.491 147 F N 6.534 126.434 119.950 -0.084 0.000 2.462 147 F HA 0.438 4.965 4.527 0.000 0.000 0.354 147 F C 0.986 176.686 175.800 -0.167 0.000 1.192 147 F CA -1.297 56.636 58.000 -0.112 0.000 1.173 147 F CB 0.302 39.414 39.000 0.187 0.000 1.402 147 F HN 0.633 nan 8.300 nan 0.000 0.595 148 K N 2.866 123.118 120.400 -0.248 0.000 2.296 148 K HA 0.233 4.553 4.320 0.000 0.000 0.200 148 K C 0.944 177.345 176.600 -0.330 0.000 1.048 148 K CA 0.712 56.741 56.287 -0.430 0.000 0.966 148 K CB -0.166 31.870 32.500 -0.774 0.000 0.754 148 K HN 0.710 nan 8.250 nan 0.000 0.466 149 G N 0.186 108.805 108.800 -0.302 0.000 2.355 149 G HA2 0.387 4.347 3.960 0.000 0.000 0.296 149 G HA3 0.387 4.347 3.960 0.000 0.000 0.296 149 G C -2.000 172.974 174.900 0.123 0.000 1.507 149 G CA -0.903 44.131 45.100 -0.110 0.000 0.823 149 G HN 0.073 nan 8.290 nan 0.000 0.569 150 Y N -2.141 118.164 120.300 0.008 0.000 2.609 150 Y HA 0.828 5.378 4.550 0.000 0.000 0.336 150 Y C -1.191 174.748 175.900 0.064 0.000 1.129 150 Y CA -1.696 56.469 58.100 0.108 0.000 1.040 150 Y CB 1.641 40.191 38.460 0.149 0.000 1.310 150 Y HN 0.665 nan 8.280 nan 0.000 0.460 151 V N 3.193 123.262 119.914 0.259 0.000 2.623 151 V HA 0.441 4.561 4.120 0.000 0.000 0.304 151 V C -0.799 175.422 176.094 0.213 0.000 1.054 151 V CA -0.794 61.598 62.300 0.154 0.000 0.882 151 V CB 1.774 33.632 31.823 0.057 0.000 1.002 151 V HN 0.764 nan 8.190 nan 0.000 0.424 152 L N 4.157 125.506 121.223 0.211 0.000 2.287 152 L HA 0.849 5.190 4.340 0.000 0.000 0.287 152 L C 0.675 177.603 176.870 0.096 0.000 1.022 152 L CA -0.100 54.837 54.840 0.161 0.000 0.814 152 L CB 1.715 43.880 42.059 0.177 0.000 1.217 152 L HN 0.791 nan 8.230 nan 0.000 0.420 153 G N 2.157 110.997 108.800 0.067 0.000 2.453 153 G HA2 0.618 4.578 3.960 0.000 0.000 0.323 153 G HA3 0.618 4.578 3.960 0.000 0.000 0.323 153 G C -1.145 173.769 174.900 0.024 0.000 1.198 153 G CA -0.428 44.694 45.100 0.037 0.000 0.959 153 G HN 0.567 nan 8.290 nan 0.000 0.482 154 E N -0.381 119.824 120.200 0.009 0.000 2.156 154 E HA 0.578 4.928 4.350 0.000 0.000 0.279 154 E C -0.098 176.495 176.600 -0.011 0.000 0.965 154 E CA -0.625 55.775 56.400 0.001 0.000 0.789 154 E CB 1.975 31.675 29.700 -0.001 0.000 1.098 154 E HN 0.674 nan 8.360 nan 0.000 0.397 155 G N 2.065 110.858 108.800 -0.011 0.000 2.635 155 G HA2 0.073 4.033 3.960 0.000 0.000 0.295 155 G HA3 0.073 4.033 3.960 0.000 0.000 0.295 155 G C -0.348 174.544 174.900 -0.014 0.000 1.359 155 G CA -0.540 44.552 45.100 -0.013 0.000 1.232 155 G HN 0.445 nan 8.290 nan 0.000 0.597 156 N N 0.431 119.121 118.700 -0.016 0.000 2.428 156 N HA 0.137 4.877 4.740 0.000 0.000 0.181 156 N C 0.867 176.369 175.510 -0.013 0.000 1.028 156 N CA 0.668 53.706 53.050 -0.020 0.000 0.877 156 N CB 0.334 38.806 38.487 -0.023 0.000 1.064 156 N HN 0.364 nan 8.380 nan 0.000 0.434 157 R N 0.115 120.609 120.500 -0.010 0.000 2.873 157 R HA 0.491 4.831 4.340 0.000 0.000 0.264 157 R C -2.563 173.736 176.300 -0.002 0.000 1.026 157 R CA -2.448 53.649 56.100 -0.005 0.000 1.002 157 R CB 0.195 30.491 30.300 -0.007 0.000 1.174 157 R HN 0.027 nan 8.270 nan 0.000 0.488 158 P HA -0.014 nan 4.420 nan 0.000 0.263 158 P C 0.693 177.992 177.300 -0.001 0.000 1.175 158 P CA 1.417 64.519 63.100 0.003 0.000 0.761 158 P CB 0.378 32.081 31.700 0.004 0.000 0.794 159 G N 3.027 111.826 108.800 -0.002 0.000 2.284 159 G HA2 -0.289 3.671 3.960 0.000 0.000 0.247 159 G HA3 -0.289 3.671 3.960 0.000 0.000 0.247 159 G C 1.087 175.979 174.900 -0.014 0.000 1.012 159 G CA 0.407 45.504 45.100 -0.006 0.000 0.618 159 G HN 0.453 nan 8.290 nan 0.000 0.521 160 D N 0.207 120.598 120.400 -0.016 0.000 2.221 160 D HA -0.028 4.613 4.640 0.000 0.000 0.204 160 D C 2.239 178.515 176.300 -0.041 0.000 0.982 160 D CA 1.146 55.131 54.000 -0.026 0.000 0.857 160 D CB -0.145 40.642 40.800 -0.021 0.000 0.934 160 D HN 0.491 nan 8.370 nan 0.000 0.475 161 I N 0.583 121.134 120.570 -0.032 0.000 2.567 161 I HA -0.194 3.976 4.170 0.000 0.000 0.257 161 I C 1.630 177.704 176.117 -0.072 0.000 1.184 161 I CA 0.710 61.985 61.300 -0.041 0.000 1.451 161 I CB 0.025 38.014 38.000 -0.018 0.000 1.089 161 I HN -0.051 nan 8.210 nan 0.000 0.441 162 L N 0.320 121.503 121.223 -0.066 0.000 2.456 162 L HA -0.060 4.280 4.340 0.000 0.000 0.224 162 L C 2.103 178.845 176.870 -0.212 0.000 1.148 162 L CA 1.136 55.925 54.840 -0.085 0.000 0.825 162 L CB -1.485 40.557 42.059 -0.030 0.000 0.937 162 L HN 0.314 nan 8.230 nan 0.000 0.450 163 R N -0.608 119.760 120.500 -0.220 0.000 2.276 163 R HA 0.041 4.381 4.340 0.000 0.000 0.196 163 R C 0.348 176.370 176.300 -0.463 0.000 0.961 163 R CA 0.050 55.953 56.100 -0.328 0.000 1.024 163 R CB -0.259 29.959 30.300 -0.138 0.000 0.940 163 R HN 0.172 nan 8.270 nan 0.000 0.480 164 D N 1.254 121.470 120.400 -0.307 0.000 2.558 164 D HA 0.005 4.646 4.640 0.000 0.000 0.221 164 D C 0.854 177.041 176.300 -0.187 0.000 1.143 164 D CA -0.062 53.824 54.000 -0.190 0.000 1.010 164 D CB 0.051 40.801 40.800 -0.082 0.000 1.068 164 D HN 0.127 nan 8.370 nan 0.000 0.511 165 H N 1.177 120.252 119.070 0.008 0.000 2.421 165 H HA -0.147 4.409 4.556 0.000 0.000 0.298 165 H C 1.673 177.003 175.328 0.004 0.000 1.087 165 H CA 1.018 57.069 56.048 0.006 0.000 1.330 165 H CB 0.172 29.936 29.762 0.005 0.000 1.388 165 H HN 0.535 nan 8.280 nan 0.000 0.526 166 Q N 0.719 120.577 119.800 0.098 0.000 2.050 166 Q HA -0.105 4.236 4.340 0.000 0.000 0.202 166 Q C 2.405 178.425 176.000 0.033 0.000 0.980 166 Q CA 1.462 57.300 55.803 0.057 0.000 0.840 166 Q CB -0.015 28.748 28.738 0.042 0.000 0.898 166 Q HN 0.391 nan 8.270 nan 0.000 0.424 167 A N 0.683 123.515 122.820 0.020 0.000 1.930 167 A HA -0.104 4.216 4.320 0.000 0.000 0.217 167 A C 2.056 179.646 177.584 0.011 0.000 1.175 167 A CA 0.996 53.041 52.037 0.013 0.000 0.627 167 A CB -0.596 18.410 19.000 0.011 0.000 0.815 167 A HN 0.454 nan 8.150 nan 0.000 0.443 168 L N -0.736 120.497 121.223 0.017 0.000 2.046 168 L HA -0.157 4.183 4.340 0.000 0.000 0.208 168 L C 2.935 179.821 176.870 0.027 0.000 1.077 168 L CA 1.543 56.397 54.840 0.024 0.000 0.747 168 L CB -0.457 41.629 42.059 0.045 0.000 0.896 168 L HN 0.517 nan 8.230 nan 0.000 0.432 169 S N -0.228 115.494 115.700 0.037 0.000 2.355 169 S HA -0.158 4.313 4.470 0.000 0.000 0.222 169 S C 2.156 176.757 174.600 0.001 0.000 1.031 169 S CA 1.201 59.415 58.200 0.024 0.000 0.993 169 S CB -0.091 63.127 63.200 0.030 0.000 0.859 169 S HN 0.415 nan 8.310 nan 0.000 0.453 170 A N 1.332 124.148 122.820 -0.007 0.000 1.902 170 A HA 0.170 4.490 4.320 0.000 0.000 0.217 170 A C 2.448 180.007 177.584 -0.042 0.000 1.181 170 A CA 1.933 53.952 52.037 -0.030 0.000 0.623 170 A CB -1.339 17.639 19.000 -0.038 0.000 0.818 170 A HN 0.776 nan 8.150 nan 0.000 0.443 171 A N -1.089 121.713 122.820 -0.031 0.000 1.930 171 A HA -0.051 4.269 4.320 0.000 0.000 0.217 171 A C 2.441 179.991 177.584 -0.057 0.000 1.175 171 A CA 1.953 53.961 52.037 -0.049 0.000 0.627 171 A CB -0.934 18.049 19.000 -0.029 0.000 0.815 171 A HN 0.518 nan 8.150 nan 0.000 0.443 172 S N -0.666 115.020 115.700 -0.024 0.000 2.370 172 S HA -0.160 4.310 4.470 0.000 0.000 0.226 172 S C 1.923 176.515 174.600 -0.013 0.000 1.033 172 S CA 1.323 59.518 58.200 -0.008 0.000 1.011 172 S CB -0.257 62.949 63.200 0.010 0.000 0.852 172 S HN 0.543 nan 8.310 nan 0.000 0.457 173 R N 0.335 120.819 120.500 -0.025 0.000 2.334 173 R HA 0.222 4.562 4.340 0.000 0.000 0.216 173 R C 1.811 178.074 176.300 -0.062 0.000 0.905 173 R CA -0.111 55.974 56.100 -0.024 0.000 1.064 173 R CB -0.767 29.524 30.300 -0.016 0.000 1.046 173 R HN 0.357 nan 8.270 nan 0.000 0.508 174 L N 1.035 122.188 121.223 -0.117 0.000 2.021 174 L HA -0.181 4.159 4.340 0.000 0.000 0.215 174 L C 1.685 178.379 176.870 -0.294 0.000 1.074 174 L CA 1.944 56.665 54.840 -0.199 0.000 0.760 174 L CB -0.265 41.626 42.059 -0.281 0.000 0.889 174 L HN 0.129 nan 8.230 nan 0.000 0.433 175 L N -1.129 119.893 121.223 -0.335 0.000 2.640 175 L HA 0.113 4.453 4.340 0.000 0.000 0.230 175 L C 0.348 177.219 176.870 0.001 0.000 1.123 175 L CA -0.388 54.259 54.840 -0.322 0.000 0.900 175 L CB -0.301 41.349 42.059 -0.681 0.000 1.146 175 L HN -0.008 nan 8.230 nan 0.000 0.484 176 K N 1.169 121.591 120.400 0.037 0.000 2.249 176 K HA 0.261 4.581 4.320 0.000 0.000 0.280 176 K C 0.477 177.114 176.600 0.061 0.000 1.033 176 K CA 0.045 56.386 56.287 0.090 0.000 0.946 176 K CB 1.203 33.743 32.500 0.066 0.000 1.005 176 K HN 0.057 nan 8.250 nan 0.000 0.469 177 R N 0.163 120.703 120.500 0.066 0.000 2.543 177 R HA 0.095 4.435 4.340 0.000 0.000 0.323 177 R C 0.146 176.466 176.300 0.033 0.000 1.002 177 R CA -0.093 56.037 56.100 0.050 0.000 1.106 177 R CB 0.621 30.958 30.300 0.061 0.000 1.280 177 R HN 0.745 nan 8.270 nan 0.000 0.549 178 S N -1.484 114.233 115.700 0.029 0.000 2.709 178 S HA 0.472 4.942 4.470 0.000 0.000 0.302 178 S C -0.428 174.180 174.600 0.014 0.000 1.127 178 S CA -0.929 57.281 58.200 0.017 0.000 0.905 178 S CB 2.502 65.709 63.200 0.011 0.000 1.151 178 S HN -0.161 nan 8.310 nan 0.000 0.510 179 D N 0.459 120.864 120.400 0.008 0.000 3.040 179 D HA 0.648 5.289 4.640 0.000 0.000 0.221 179 D C 0.373 176.675 176.300 0.003 0.000 1.515 179 D CA 0.417 54.421 54.000 0.005 0.000 1.379 179 D CB 0.378 41.180 40.800 0.003 0.000 0.992 179 D HN 0.813 nan 8.370 nan 0.000 0.234 180 A N 0.000 122.820 122.820 0.001 0.000 2.254 180 A HA 0.000 4.320 4.320 0.000 0.000 0.244 180 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 180 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486