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 1pzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE NGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.047 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.036 0.000 1.145 2 N N 3.354 122.069 118.700 0.025 0.000 2.408 2 N HA 0.453 5.192 4.740 -0.001 0.000 0.257 2 N C -0.539 174.898 175.510 -0.121 0.000 1.064 2 N CA 0.107 53.144 53.050 -0.022 0.000 0.952 2 N CB 1.509 40.013 38.487 0.028 0.000 1.093 2 N HN 0.329 nan 8.380 nan 0.000 0.490 3 L N 3.629 124.741 121.223 -0.185 0.000 2.334 3 L HA 0.561 4.901 4.340 -0.001 0.000 0.275 3 L C -1.832 174.976 176.870 -0.102 0.000 1.036 3 L CA -1.843 52.877 54.840 -0.200 0.000 0.807 3 L CB 1.354 43.239 42.059 -0.290 0.000 1.231 3 L HN 0.240 nan 8.230 nan 0.000 0.438 4 P HA 0.299 nan 4.420 nan 0.000 0.276 4 P C -2.582 174.675 177.300 -0.071 0.000 1.252 4 P CA -1.080 61.984 63.100 -0.059 0.000 0.802 4 P CB 0.282 31.954 31.700 -0.046 0.000 1.035 5 P HA 0.263 nan 4.420 nan 0.000 0.333 5 P C 0.215 177.450 177.300 -0.108 0.000 1.315 5 P CA 0.272 63.328 63.100 -0.073 0.000 0.746 5 P CB -0.212 31.458 31.700 -0.049 0.000 1.575 6 G N -0.068 108.667 108.800 -0.109 0.000 2.880 6 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.617 6 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.617 6 G C -0.482 174.258 174.900 -0.267 0.000 1.493 6 G CA 0.023 45.038 45.100 -0.142 0.000 0.916 6 G HN 1.084 nan 8.290 nan 0.000 0.553 7 N N -2.051 116.474 118.700 -0.292 0.000 3.100 7 N HA 0.714 5.453 4.740 -0.001 0.000 0.344 7 N C 0.015 175.215 175.510 -0.517 0.000 1.413 7 N CA -0.797 51.962 53.050 -0.485 0.000 0.752 7 N CB 0.608 38.968 38.487 -0.212 0.000 1.519 7 N HN 0.515 nan 8.380 nan 0.000 0.620 8 Y N -1.272 119.047 120.300 0.032 0.000 2.636 8 Y HA 0.467 5.017 4.550 -0.001 0.000 0.260 8 Y C 1.130 177.046 175.900 0.026 0.000 1.177 8 Y CA -0.647 57.474 58.100 0.034 0.000 1.209 8 Y CB 0.133 38.619 38.460 0.044 0.000 1.166 8 Y HN 0.403 nan 8.280 nan 0.000 0.531 9 K N 1.055 121.512 120.400 0.095 0.000 2.026 9 K HA -0.077 4.242 4.320 -0.001 0.000 0.208 9 K C 0.380 177.014 176.600 0.058 0.000 1.048 9 K CA 1.292 57.620 56.287 0.069 0.000 0.929 9 K CB 0.091 32.609 32.500 0.031 0.000 0.713 9 K HN 0.234 nan 8.250 nan 0.000 0.439 10 K N 0.643 121.070 120.400 0.046 0.000 2.221 10 K HA 0.301 4.621 4.320 -0.001 0.000 0.243 10 K C -2.588 174.036 176.600 0.041 0.000 0.968 10 K CA -2.305 54.002 56.287 0.032 0.000 0.846 10 K CB 1.467 33.975 32.500 0.014 0.000 1.141 10 K HN -0.123 nan 8.250 nan 0.000 0.434 11 P HA 0.101 nan 4.420 nan 0.000 0.273 11 P C -0.954 176.356 177.300 0.017 0.000 1.250 11 P CA -0.151 62.959 63.100 0.015 0.000 0.793 11 P CB 0.733 32.426 31.700 -0.010 0.000 1.011 12 K N 0.250 120.661 120.400 0.018 0.000 2.495 12 K HA 0.557 4.876 4.320 -0.001 0.000 0.268 12 K C -0.544 176.072 176.600 0.027 0.000 1.008 12 K CA -0.884 55.422 56.287 0.031 0.000 0.882 12 K CB 1.435 33.974 32.500 0.065 0.000 1.443 12 K HN 0.409 nan 8.250 nan 0.000 0.447 13 L N 1.863 123.125 121.223 0.063 0.000 2.317 13 L HA 0.494 4.834 4.340 -0.001 0.000 0.281 13 L C -0.190 176.836 176.870 0.260 0.000 1.024 13 L CA -0.891 54.016 54.840 0.112 0.000 0.810 13 L CB 1.027 43.104 42.059 0.031 0.000 1.240 13 L HN 0.274 nan 8.230 nan 0.000 0.427 14 L N 4.018 125.411 121.223 0.284 0.000 2.314 14 L HA 0.278 4.617 4.340 -0.001 0.000 0.275 14 L C -0.663 176.544 176.870 0.562 0.000 1.068 14 L CA -0.490 54.546 54.840 0.327 0.000 0.894 14 L CB 0.340 42.407 42.059 0.014 0.000 1.275 14 L HN 0.480 nan 8.230 nan 0.000 0.432 15 Y N 3.408 123.960 120.300 0.420 0.000 2.359 15 Y HA 0.146 4.695 4.550 -0.001 0.000 0.334 15 Y C 0.094 176.058 175.900 0.107 0.000 1.058 15 Y CA -0.225 57.991 58.100 0.192 0.000 1.244 15 Y CB 0.992 39.527 38.460 0.125 0.000 1.187 15 Y HN 0.546 nan 8.280 nan 0.000 0.510 16 C N 6.467 125.380 119.300 -0.644 0.000 2.285 16 C HA 0.241 4.701 4.460 -0.001 0.000 0.335 16 C C 1.753 176.180 174.990 -0.939 0.000 1.267 16 C CA 0.214 58.718 59.018 -0.857 0.000 1.762 16 C CB -0.408 26.892 27.740 -0.732 0.000 2.365 16 C HN 1.112 nan 8.230 nan 0.000 0.527 17 S N 4.213 119.530 115.700 -0.639 0.000 2.400 17 S HA -0.161 4.308 4.470 -0.001 0.000 0.232 17 S C 1.819 176.216 174.600 -0.339 0.000 1.025 17 S CA 2.233 60.214 58.200 -0.364 0.000 0.993 17 S CB -0.424 62.598 63.200 -0.297 0.000 0.808 17 S HN 0.935 nan 8.310 nan 0.000 0.478 18 N N 1.049 119.516 118.700 -0.389 0.000 2.000 18 N HA -0.050 4.689 4.740 -0.001 0.000 0.197 18 N C 1.624 177.018 175.510 -0.193 0.000 1.076 18 N CA 2.201 55.089 53.050 -0.270 0.000 0.869 18 N CB -1.093 37.225 38.487 -0.281 0.000 1.068 18 N HN 0.396 nan 8.380 nan 0.000 0.426 19 G N -2.728 105.986 108.800 -0.144 0.000 3.088 19 G HA2 0.331 4.290 3.960 -0.001 0.000 0.217 19 G HA3 0.331 4.290 3.960 -0.001 0.000 0.217 19 G C 0.698 175.446 174.900 -0.254 0.000 1.159 19 G CA 0.449 45.520 45.100 -0.050 0.000 0.760 19 G HN 0.792 nan 8.290 nan 0.000 0.550 20 G N -0.273 108.271 108.800 -0.426 0.000 2.136 20 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.242 20 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.242 20 G C 0.066 174.520 174.900 -0.743 0.000 0.989 20 G CA 0.219 44.930 45.100 -0.650 0.000 0.682 20 G HN 0.704 nan 8.290 nan 0.000 0.522 21 H N -0.912 117.833 119.070 -0.542 0.000 2.505 21 H HA 0.655 5.211 4.556 -0.000 0.000 0.351 21 H C 0.189 175.258 175.328 -0.431 0.000 1.151 21 H CA -0.273 55.539 56.048 -0.393 0.000 1.339 21 H CB 0.518 30.177 29.762 -0.171 0.000 1.483 21 H HN 0.133 nan 8.280 nan 0.000 0.558 22 F N 0.989 121.042 119.950 0.171 0.000 2.399 22 F HA 0.172 4.699 4.527 -0.001 0.000 0.334 22 F C 0.142 176.032 175.800 0.150 0.000 1.097 22 F CA -0.964 57.141 58.000 0.175 0.000 1.076 22 F CB 0.605 39.697 39.000 0.154 0.000 1.162 22 F HN 0.284 nan 8.300 nan 0.000 0.495 23 L N 3.984 125.395 121.223 0.313 0.000 2.455 23 L HA 0.271 4.611 4.340 -0.001 0.000 0.272 23 L C -0.075 176.868 176.870 0.122 0.000 1.174 23 L CA 0.258 55.192 54.840 0.158 0.000 0.869 23 L CB 0.143 42.207 42.059 0.008 0.000 1.130 23 L HN 0.705 nan 8.230 nan 0.000 0.474 24 R N 5.359 125.909 120.500 0.084 0.000 2.575 24 R HA 0.602 4.941 4.340 -0.001 0.000 0.293 24 R C -1.513 174.805 176.300 0.030 0.000 0.983 24 R CA -0.594 55.553 56.100 0.079 0.000 0.887 24 R CB 1.003 31.368 30.300 0.108 0.000 1.184 24 R HN 0.737 nan 8.270 nan 0.000 0.445 25 I N 6.535 127.122 120.570 0.028 0.000 2.371 25 I HA 0.237 4.407 4.170 -0.001 0.000 0.282 25 I C -0.155 175.936 176.117 -0.043 0.000 1.031 25 I CA -0.640 60.655 61.300 -0.008 0.000 1.180 25 I CB 1.355 39.343 38.000 -0.022 0.000 1.336 25 I HN 0.448 nan 8.210 nan 0.000 0.467 26 L N 7.654 128.812 121.223 -0.107 0.000 2.436 26 L HA 0.214 4.553 4.340 -0.001 0.000 0.265 26 L C -1.240 175.500 176.870 -0.217 0.000 1.168 26 L CA -1.348 53.330 54.840 -0.270 0.000 0.815 26 L CB 0.411 42.358 42.059 -0.186 0.000 1.109 26 L HN 0.297 nan 8.230 nan 0.000 0.462 27 P HA -0.207 nan 4.420 nan 0.000 0.217 27 P C 0.657 177.921 177.300 -0.060 0.000 1.151 27 P CA 1.300 64.323 63.100 -0.128 0.000 0.849 27 P CB 0.013 31.644 31.700 -0.115 0.000 0.787 28 D N -2.013 118.348 120.400 -0.064 0.000 2.349 28 D HA 0.044 4.683 4.640 -0.001 0.000 0.224 28 D C 1.402 177.705 176.300 0.005 0.000 1.029 28 D CA 0.761 54.747 54.000 -0.023 0.000 0.879 28 D CB -0.877 39.908 40.800 -0.024 0.000 0.906 28 D HN 0.267 nan 8.370 nan 0.000 0.528 29 G N -0.732 108.073 108.800 0.010 0.000 2.194 29 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.236 29 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.236 29 G C 0.489 175.430 174.900 0.068 0.000 0.987 29 G CA 0.216 45.354 45.100 0.064 0.000 0.635 29 G HN 0.473 nan 8.290 nan 0.000 0.520 30 T N 0.780 115.348 114.554 0.023 0.000 2.926 30 T HA 0.486 4.835 4.350 -0.001 0.000 0.307 30 T C 0.195 174.902 174.700 0.012 0.000 1.059 30 T CA 0.521 62.633 62.100 0.019 0.000 1.122 30 T CB 2.045 70.909 68.868 -0.007 0.000 0.972 30 T HN 0.624 nan 8.240 nan 0.000 0.545 31 V N 4.201 124.126 119.914 0.020 0.000 2.638 31 V HA 0.614 4.734 4.120 -0.001 0.000 0.306 31 V C -0.555 175.538 176.094 -0.001 0.000 1.052 31 V CA -0.797 61.507 62.300 0.007 0.000 0.885 31 V CB 2.015 33.843 31.823 0.008 0.000 0.999 31 V HN 1.113 nan 8.190 nan 0.000 0.424 32 D N 2.819 123.218 120.400 -0.001 0.000 3.145 32 D HA 0.619 5.258 4.640 -0.001 0.000 0.345 32 D C -0.251 176.053 176.300 0.006 0.000 1.391 32 D CA -0.109 53.882 54.000 -0.015 0.000 0.930 32 D CB 1.401 42.188 40.800 -0.022 0.000 1.451 32 D HN 0.767 nan 8.370 nan 0.000 0.555 33 G N -1.754 107.033 108.800 -0.022 0.000 2.519 33 G HA2 0.571 4.531 3.960 -0.001 0.000 0.307 33 G HA3 0.571 4.531 3.960 -0.001 0.000 0.307 33 G C -1.368 173.623 174.900 0.153 0.000 1.266 33 G CA -0.514 44.616 45.100 0.050 0.000 0.970 33 G HN 0.544 nan 8.290 nan 0.000 0.481 34 T N -0.726 114.001 114.554 0.289 0.000 2.916 34 T HA 0.419 4.768 4.350 -0.001 0.000 0.305 34 T C 0.643 175.527 174.700 0.306 0.000 1.119 34 T CA -0.659 61.626 62.100 0.308 0.000 1.008 34 T CB 1.613 70.616 68.868 0.225 0.000 1.129 34 T HN 0.406 nan 8.240 nan 0.000 0.480 35 R N 1.231 121.829 120.500 0.164 0.000 2.300 35 R HA 0.114 4.454 4.340 -0.001 0.000 0.199 35 R C -0.147 176.315 176.300 0.269 0.000 0.920 35 R CA -0.086 56.058 56.100 0.074 0.000 1.046 35 R CB 0.128 30.353 30.300 -0.125 0.000 0.984 35 R HN 0.525 nan 8.270 nan 0.000 0.493 36 D N 1.454 121.994 120.400 0.234 0.000 2.367 36 D HA 0.002 4.642 4.640 -0.001 0.000 0.255 36 D C 0.864 177.256 176.300 0.153 0.000 1.300 36 D CA 0.122 54.225 54.000 0.172 0.000 0.959 36 D CB 0.540 41.407 40.800 0.111 0.000 1.064 36 D HN -0.081 nan 8.370 nan 0.000 0.509 37 R N 1.794 122.371 120.500 0.129 0.000 2.249 37 R HA -0.100 4.239 4.340 -0.001 0.000 0.230 37 R C 1.590 177.820 176.300 -0.117 0.000 1.121 37 R CA 1.143 57.186 56.100 -0.094 0.000 0.997 37 R CB -0.108 30.166 30.300 -0.044 0.000 0.867 37 R HN 0.472 nan 8.270 nan 0.000 0.465 38 S N -0.091 115.586 115.700 -0.038 0.000 2.593 38 S HA -0.026 4.444 4.470 -0.001 0.000 0.217 38 S C 0.512 175.085 174.600 -0.045 0.000 0.966 38 S CA -0.424 57.749 58.200 -0.045 0.000 0.914 38 S CB 0.078 63.267 63.200 -0.018 0.000 0.776 38 S HN 0.096 nan 8.310 nan 0.000 0.523 39 D N 1.594 121.976 120.400 -0.030 0.000 2.455 39 D HA 0.017 4.657 4.640 -0.001 0.000 0.241 39 D C 0.401 176.653 176.300 -0.080 0.000 1.138 39 D CA 0.172 54.167 54.000 -0.007 0.000 0.877 39 D CB 0.815 41.650 40.800 0.059 0.000 1.187 39 D HN 0.211 nan 8.370 nan 0.000 0.451 40 Q N 2.159 121.868 119.800 -0.152 0.000 2.365 40 Q HA -0.022 4.317 4.340 -0.001 0.000 0.203 40 Q C 0.154 175.861 176.000 -0.488 0.000 0.929 40 Q CA 0.473 56.083 55.803 -0.321 0.000 0.948 40 Q CB 0.047 28.549 28.738 -0.393 0.000 1.043 40 Q HN 0.551 nan 8.270 nan 0.000 0.505 41 H N -0.689 118.368 119.070 -0.023 0.000 2.581 41 H HA 0.211 4.767 4.556 -0.001 0.000 0.275 41 H C 1.360 176.676 175.328 -0.019 0.000 1.126 41 H CA -0.057 55.978 56.048 -0.021 0.000 1.097 41 H CB 0.313 30.070 29.762 -0.009 0.000 1.626 41 H HN 0.173 nan 8.280 nan 0.000 0.565 42 I N -2.383 118.205 120.570 0.029 0.000 4.018 42 I HA 0.233 4.403 4.170 -0.001 0.000 0.337 42 I C -0.339 175.760 176.117 -0.030 0.000 1.327 42 I CA -0.351 60.962 61.300 0.023 0.000 1.100 42 I CB 0.382 38.389 38.000 0.012 0.000 1.025 42 I HN -0.131 nan 8.210 nan 0.000 0.396 43 Q N 2.884 122.649 119.800 -0.059 0.000 2.307 43 Q HA 0.614 4.954 4.340 -0.001 0.000 0.259 43 Q C -0.998 174.971 176.000 -0.051 0.000 0.998 43 Q CA 0.547 56.310 55.803 -0.065 0.000 0.923 43 Q CB 1.483 30.173 28.738 -0.081 0.000 1.196 43 Q HN 0.443 nan 8.270 nan 0.000 0.416 44 L N 2.039 123.236 121.223 -0.044 0.000 2.365 44 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 44 L C -0.466 176.381 176.870 -0.038 0.000 1.000 44 L CA -1.216 53.591 54.840 -0.056 0.000 0.819 44 L CB 1.977 43.991 42.059 -0.075 0.000 1.284 44 L HN 0.431 nan 8.230 nan 0.000 0.418 45 Q N 2.615 122.387 119.800 -0.048 0.000 2.325 45 Q HA 0.594 4.933 4.340 -0.001 0.000 0.262 45 Q C -1.555 174.445 176.000 -0.000 0.000 0.968 45 Q CA -0.300 55.496 55.803 -0.012 0.000 0.877 45 Q CB 1.644 30.367 28.738 -0.025 0.000 1.253 45 Q HN 0.454 nan 8.270 nan 0.000 0.448 46 L N 2.536 123.795 121.223 0.060 0.000 2.334 46 L HA 0.724 5.063 4.340 -0.001 0.000 0.275 46 L C -0.473 176.366 176.870 -0.052 0.000 1.036 46 L CA 0.040 54.903 54.840 0.039 0.000 0.807 46 L CB 1.997 44.157 42.059 0.167 0.000 1.231 46 L HN 0.872 nan 8.230 nan 0.000 0.438 47 S N 0.866 116.439 115.700 -0.211 0.000 2.540 47 S HA 0.890 5.359 4.470 -0.001 0.000 0.275 47 S C -0.783 173.518 174.600 -0.498 0.000 1.123 47 S CA -0.837 57.191 58.200 -0.285 0.000 0.907 47 S CB 1.680 64.883 63.200 0.005 0.000 1.081 47 S HN 0.763 nan 8.310 nan 0.000 0.476 48 A N 1.199 123.680 122.820 -0.564 0.000 2.320 48 A HA 0.633 4.953 4.320 -0.001 0.000 0.287 48 A C 0.800 178.264 177.584 -0.199 0.000 1.181 48 A CA -0.389 51.417 52.037 -0.386 0.000 0.831 48 A CB 0.534 19.430 19.000 -0.174 0.000 1.102 48 A HN 0.959 nan 8.150 nan 0.000 0.513 49 E N 1.488 121.548 120.200 -0.232 0.000 2.166 49 E HA 0.162 4.512 4.350 -0.001 0.000 0.192 49 E C 0.195 176.731 176.600 -0.107 0.000 0.967 49 E CA 1.269 57.539 56.400 -0.217 0.000 0.840 49 E CB 0.338 29.789 29.700 -0.414 0.000 0.795 49 E HN 0.587 nan 8.360 nan 0.000 0.470 50 S N -0.548 115.106 115.700 -0.077 0.000 2.638 50 S HA 0.315 4.784 4.470 -0.001 0.000 0.274 50 S C -1.072 173.556 174.600 0.047 0.000 1.157 50 S CA -0.891 57.305 58.200 -0.006 0.000 0.826 50 S CB 1.094 64.289 63.200 -0.007 0.000 1.139 50 S HN 0.168 nan 8.310 nan 0.000 0.474 51 N N 0.891 119.657 118.700 0.111 0.000 2.411 51 N HA 0.333 5.072 4.740 -0.001 0.000 0.265 51 N C 1.169 176.813 175.510 0.222 0.000 1.266 51 N CA 1.906 55.069 53.050 0.188 0.000 0.889 51 N CB 0.029 38.681 38.487 0.275 0.000 1.069 51 N HN 0.984 nan 8.380 nan 0.000 0.476 52 G N 2.339 111.206 108.800 0.111 0.000 2.205 52 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.261 52 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.261 52 G C -0.157 174.788 174.900 0.076 0.000 0.980 52 G CA 0.241 45.361 45.100 0.033 0.000 0.632 52 G HN 0.616 nan 8.290 nan 0.000 0.533 53 E N -0.042 120.191 120.200 0.055 0.000 2.166 53 E HA 0.594 4.944 4.350 -0.001 0.000 0.275 53 E C 0.140 176.695 176.600 -0.074 0.000 0.941 53 E CA -0.322 56.080 56.400 0.003 0.000 0.784 53 E CB 2.602 32.270 29.700 -0.052 0.000 1.115 53 E HN 0.804 nan 8.360 nan 0.000 0.399 54 V N -0.005 119.894 119.914 -0.026 0.000 3.130 54 V HA 0.565 4.685 4.120 -0.001 0.000 0.310 54 V C -1.483 174.616 176.094 0.009 0.000 1.158 54 V CA -0.858 61.388 62.300 -0.090 0.000 1.029 54 V CB 1.344 33.167 31.823 0.001 0.000 1.057 54 V HN 0.500 nan 8.190 nan 0.000 0.436 55 Y N 1.085 121.422 120.300 0.061 0.000 2.446 55 Y HA 0.785 5.335 4.550 -0.001 0.000 0.338 55 Y C 0.047 175.985 175.900 0.064 0.000 1.055 55 Y CA -1.694 56.500 58.100 0.157 0.000 1.101 55 Y CB 1.965 40.560 38.460 0.224 0.000 1.221 55 Y HN 0.600 nan 8.280 nan 0.000 0.460 56 I N 3.343 124.055 120.570 0.235 0.000 2.439 56 I HA 0.341 4.511 4.170 -0.001 0.000 0.283 56 I C -0.636 175.446 176.117 -0.058 0.000 1.023 56 I CA -0.688 60.599 61.300 -0.021 0.000 1.100 56 I CB 1.429 39.288 38.000 -0.237 0.000 1.238 56 I HN 0.372 nan 8.210 nan 0.000 0.445 57 K N 4.525 124.844 120.400 -0.135 0.000 2.324 57 K HA 0.453 4.773 4.320 -0.001 0.000 0.253 57 K C -0.374 176.113 176.600 -0.190 0.000 0.932 57 K CA -0.457 55.665 56.287 -0.274 0.000 0.799 57 K CB 2.076 34.286 32.500 -0.483 0.000 1.154 57 K HN 0.523 nan 8.250 nan 0.000 0.425 58 S N 1.870 117.466 115.700 -0.175 0.000 2.510 58 S HA -0.002 4.467 4.470 -0.001 0.000 0.279 58 S C 1.179 175.716 174.600 -0.105 0.000 1.284 58 S CA 0.080 58.221 58.200 -0.099 0.000 1.059 58 S CB 0.630 63.802 63.200 -0.047 0.000 0.901 58 S HN 0.725 nan 8.310 nan 0.000 0.491 59 T N 1.925 116.431 114.554 -0.081 0.000 3.023 59 T HA 0.005 4.354 4.350 -0.001 0.000 0.266 59 T C 1.415 176.076 174.700 -0.065 0.000 1.093 59 T CA 0.970 63.024 62.100 -0.076 0.000 1.129 59 T CB -0.273 68.557 68.868 -0.064 0.000 0.899 59 T HN 0.648 nan 8.240 nan 0.000 0.491 60 E N 2.044 122.209 120.200 -0.058 0.000 2.076 60 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 60 E C 2.226 178.823 176.600 -0.005 0.000 0.979 60 E CA 1.724 58.092 56.400 -0.054 0.000 0.807 60 E CB -0.313 29.317 29.700 -0.118 0.000 0.761 60 E HN 0.732 nan 8.360 nan 0.000 0.454 61 T N -4.790 109.775 114.554 0.018 0.000 2.985 61 T HA 0.347 4.696 4.350 -0.001 0.000 0.254 61 T C 1.521 176.203 174.700 -0.030 0.000 1.021 61 T CA 0.523 62.635 62.100 0.020 0.000 0.957 61 T CB 0.580 69.481 68.868 0.055 0.000 1.047 61 T HN 0.292 nan 8.240 nan 0.000 0.511 62 G N 1.411 110.161 108.800 -0.084 0.000 2.179 62 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.260 62 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.260 62 G C -0.064 174.699 174.900 -0.228 0.000 0.977 62 G CA 0.155 45.164 45.100 -0.153 0.000 0.641 62 G HN 0.702 nan 8.290 nan 0.000 0.533 63 Q N -0.514 119.200 119.800 -0.143 0.000 2.373 63 Q HA 0.482 4.822 4.340 -0.001 0.000 0.255 63 Q C -0.497 175.377 176.000 -0.211 0.000 0.980 63 Q CA -0.042 55.704 55.803 -0.095 0.000 0.882 63 Q CB 0.563 29.286 28.738 -0.024 0.000 1.249 63 Q HN 0.436 nan 8.270 nan 0.000 0.438 64 Y N 0.923 121.162 120.300 -0.102 0.000 2.323 64 Y HA 0.234 4.783 4.550 -0.001 0.000 0.331 64 Y C 0.013 175.840 175.900 -0.122 0.000 1.092 64 Y CA -0.873 57.155 58.100 -0.120 0.000 1.150 64 Y CB 0.752 39.103 38.460 -0.181 0.000 1.200 64 Y HN 0.505 nan 8.280 nan 0.000 0.472 65 L N 3.355 124.613 121.223 0.058 0.000 2.453 65 L HA 0.586 4.925 4.340 -0.001 0.000 0.272 65 L C -0.253 176.698 176.870 0.135 0.000 1.182 65 L CA 0.264 55.105 54.840 0.000 0.000 0.858 65 L CB -0.144 41.848 42.059 -0.112 0.000 1.120 65 L HN 0.733 nan 8.230 nan 0.000 0.474 66 A N 6.098 128.871 122.820 -0.079 0.000 2.594 66 A HA 0.680 5.000 4.320 -0.001 0.000 0.295 66 A C -1.224 176.364 177.584 0.007 0.000 1.071 66 A CA -0.665 51.301 52.037 -0.119 0.000 0.685 66 A CB 1.321 19.928 19.000 -0.655 0.000 1.285 66 A HN 0.773 nan 8.150 nan 0.000 0.405 67 M N 2.475 122.220 119.600 0.241 0.000 2.181 67 M HA 0.429 4.908 4.480 -0.001 0.000 0.323 67 M C -0.785 175.794 176.300 0.465 0.000 1.004 67 M CA -0.591 54.935 55.300 0.378 0.000 0.941 67 M CB 1.093 33.947 32.600 0.423 0.000 1.579 67 M HN 0.955 nan 8.290 nan 0.000 0.427 68 D N 2.068 122.758 120.400 0.482 0.000 2.414 68 D HA 0.057 4.697 4.640 -0.001 0.000 0.251 68 D C 0.758 177.246 176.300 0.312 0.000 1.252 68 D CA -0.242 53.970 54.000 0.353 0.000 0.999 68 D CB 0.362 41.226 40.800 0.107 0.000 1.093 68 D HN 0.594 nan 8.370 nan 0.000 0.515 69 T N -1.622 113.084 114.554 0.253 0.000 2.897 69 T HA -0.140 4.210 4.350 -0.001 0.000 0.271 69 T C 0.467 175.315 174.700 0.246 0.000 1.084 69 T CA 1.229 63.497 62.100 0.279 0.000 1.123 69 T CB -0.432 68.549 68.868 0.187 0.000 0.865 69 T HN 0.342 nan 8.240 nan 0.000 0.496 70 D N -0.341 120.137 120.400 0.129 0.000 2.388 70 D HA 0.298 4.937 4.640 -0.001 0.000 0.221 70 D C 1.351 177.524 176.300 -0.213 0.000 1.133 70 D CA 0.578 54.594 54.000 0.027 0.000 0.831 70 D CB 0.161 40.959 40.800 -0.003 0.000 0.962 70 D HN 0.514 nan 8.370 nan 0.000 0.502 71 G N 1.031 109.682 108.800 -0.249 0.000 2.148 71 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.254 71 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.254 71 G C 0.287 175.071 174.900 -0.193 0.000 0.981 71 G CA -0.130 44.640 45.100 -0.551 0.000 0.670 71 G HN 0.343 nan 8.290 nan 0.000 0.528 72 L N 0.697 121.902 121.223 -0.031 0.000 2.292 72 L HA 0.526 4.866 4.340 -0.001 0.000 0.284 72 L C 1.138 178.114 176.870 0.176 0.000 1.065 72 L CA -0.907 53.956 54.840 0.039 0.000 0.806 72 L CB 1.153 43.231 42.059 0.032 0.000 1.175 72 L HN 0.028 nan 8.230 nan 0.000 0.431 73 L N 4.130 125.437 121.223 0.140 0.000 2.397 73 L HA 0.271 4.610 4.340 -0.001 0.000 0.271 73 L C -0.474 176.533 176.870 0.228 0.000 1.148 73 L CA -0.064 54.877 54.840 0.168 0.000 0.825 73 L CB 0.372 42.475 42.059 0.074 0.000 1.117 73 L HN 0.514 nan 8.230 nan 0.000 0.456 74 Y N 0.392 120.740 120.300 0.079 0.000 2.670 74 Y HA 0.744 5.293 4.550 -0.001 0.000 0.334 74 Y C -0.260 175.682 175.900 0.069 0.000 1.185 74 Y CA -1.532 56.601 58.100 0.056 0.000 1.053 74 Y CB 1.242 39.732 38.460 0.051 0.000 1.298 74 Y HN 0.440 nan 8.280 nan 0.000 0.459 75 G N 1.088 109.935 108.800 0.078 0.000 2.335 75 G HA2 0.446 4.406 3.960 -0.001 0.000 0.314 75 G HA3 0.446 4.406 3.960 -0.001 0.000 0.314 75 G C -1.139 173.812 174.900 0.086 0.000 1.129 75 G CA -0.580 44.515 45.100 -0.007 0.000 0.912 75 G HN 0.689 nan 8.290 nan 0.000 0.443 76 S N 1.354 117.049 115.700 -0.009 0.000 2.508 76 S HA 0.230 4.700 4.470 -0.001 0.000 0.284 76 S C 1.169 175.872 174.600 0.171 0.000 1.192 76 S CA -0.678 57.609 58.200 0.145 0.000 1.070 76 S CB 1.369 64.609 63.200 0.068 0.000 1.004 76 S HN 0.560 nan 8.310 nan 0.000 0.493 77 Q N 1.747 121.637 119.800 0.151 0.000 2.230 77 Q HA 0.029 4.368 4.340 -0.001 0.000 0.202 77 Q C 0.856 176.947 176.000 0.151 0.000 0.963 77 Q CA 0.932 56.812 55.803 0.128 0.000 0.866 77 Q CB -0.189 28.599 28.738 0.084 0.000 0.931 77 Q HN 0.877 nan 8.270 nan 0.000 0.452 78 T N -1.442 113.159 114.554 0.077 0.000 2.906 78 T HA 0.512 4.862 4.350 -0.001 0.000 0.295 78 T C -2.866 171.615 174.700 -0.365 0.000 1.061 78 T CA -2.231 59.829 62.100 -0.066 0.000 1.000 78 T CB 2.780 71.616 68.868 -0.053 0.000 1.103 78 T HN -0.179 nan 8.240 nan 0.000 0.486 79 P HA 0.308 nan 4.420 nan 0.000 0.276 79 P C -1.197 175.862 177.300 -0.402 0.000 1.235 79 P CA -0.217 62.258 63.100 -1.042 0.000 0.772 79 P CB 0.544 31.397 31.700 -1.412 0.000 0.871 80 N N 1.102 119.657 118.700 -0.241 0.000 3.157 80 N HA 0.143 4.883 4.740 -0.001 0.000 0.291 80 N C 0.861 176.351 175.510 -0.034 0.000 1.515 80 N CA -0.784 52.214 53.050 -0.087 0.000 0.807 80 N CB 0.185 38.650 38.487 -0.037 0.000 1.672 80 N HN 0.187 nan 8.380 nan 0.000 0.592 81 E N -0.125 120.057 120.200 -0.031 0.000 2.333 81 E HA -0.201 4.148 4.350 -0.001 0.000 0.198 81 E C 0.218 176.767 176.600 -0.086 0.000 1.007 81 E CA 1.324 57.691 56.400 -0.055 0.000 0.845 81 E CB -0.506 29.151 29.700 -0.072 0.000 0.766 81 E HN 0.821 nan 8.360 nan 0.000 0.507 82 E N -0.160 120.016 120.200 -0.040 0.000 2.482 82 E HA 0.002 4.352 4.350 -0.001 0.000 0.196 82 E C 1.193 177.704 176.600 -0.149 0.000 1.047 82 E CA 0.538 56.918 56.400 -0.033 0.000 0.869 82 E CB -0.070 29.722 29.700 0.153 0.000 0.836 82 E HN 0.296 nan 8.360 nan 0.000 0.520 83 C N 0.659 119.900 119.300 -0.099 0.000 2.696 83 C HA 0.231 4.690 4.460 -0.001 0.000 0.264 83 C C 0.975 175.982 174.990 0.028 0.000 1.288 83 C CA -0.487 58.538 59.018 0.011 0.000 1.717 83 C CB -0.705 27.066 27.740 0.052 0.000 1.893 83 C HN 0.243 nan 8.230 nan 0.000 0.577 84 L N 1.055 122.152 121.223 -0.209 0.000 2.292 84 L HA 0.477 4.817 4.340 -0.001 0.000 0.284 84 L C -0.706 175.865 176.870 -0.499 0.000 1.065 84 L CA 0.143 54.851 54.840 -0.221 0.000 0.806 84 L CB 0.670 42.613 42.059 -0.193 0.000 1.175 84 L HN 0.130 nan 8.230 nan 0.000 0.431 85 F N 2.712 122.693 119.950 0.051 0.000 2.576 85 F HA 0.466 4.992 4.527 -0.000 0.000 0.313 85 F C -0.260 175.600 175.800 0.100 0.000 1.078 85 F CA -0.696 57.368 58.000 0.107 0.000 0.921 85 F CB 1.695 40.811 39.000 0.194 0.000 1.232 85 F HN 0.134 nan 8.300 nan 0.000 0.459 86 L N 2.388 123.761 121.223 0.249 0.000 2.261 86 L HA 0.331 4.671 4.340 -0.001 0.000 0.289 86 L C 0.057 177.003 176.870 0.126 0.000 1.059 86 L CA -0.275 54.654 54.840 0.148 0.000 0.816 86 L CB 0.791 42.907 42.059 0.096 0.000 1.191 86 L HN 0.643 nan 8.230 nan 0.000 0.431 87 E N 5.191 125.440 120.200 0.082 0.000 2.152 87 E HA 0.274 4.624 4.350 -0.001 0.000 0.285 87 E C -0.772 175.751 176.600 -0.129 0.000 1.043 87 E CA -0.661 55.666 56.400 -0.123 0.000 0.839 87 E CB 0.644 30.380 29.700 0.059 0.000 1.069 87 E HN 0.433 nan 8.360 nan 0.000 0.399 88 R N 3.260 123.666 120.500 -0.157 0.000 2.807 88 R HA 0.388 4.728 4.340 -0.001 0.000 0.276 88 R C -0.657 175.623 176.300 -0.033 0.000 0.979 88 R CA -1.140 54.923 56.100 -0.061 0.000 0.928 88 R CB 1.140 31.476 30.300 0.060 0.000 1.191 88 R HN 0.538 nan 8.270 nan 0.000 0.471 89 L N 1.151 122.371 121.223 -0.005 0.000 2.436 89 L HA 0.309 4.649 4.340 -0.001 0.000 0.265 89 L C -0.262 176.672 176.870 0.105 0.000 1.168 89 L CA 0.351 55.211 54.840 0.033 0.000 0.815 89 L CB 0.608 42.676 42.059 0.015 0.000 1.109 89 L HN 0.595 nan 8.230 nan 0.000 0.462 90 E N 1.965 122.255 120.200 0.152 0.000 2.308 90 E HA 0.304 4.654 4.350 -0.001 0.000 0.275 90 E C -0.793 175.949 176.600 0.236 0.000 0.890 90 E CA -0.312 56.209 56.400 0.203 0.000 0.754 90 E CB 1.187 31.025 29.700 0.231 0.000 1.207 90 E HN 0.584 nan 8.360 nan 0.000 0.426 91 E N 2.683 122.996 120.200 0.189 0.000 2.539 91 E HA -0.331 4.019 4.350 -0.001 0.000 0.253 91 E C -0.663 176.026 176.600 0.148 0.000 1.145 91 E CA 0.826 57.335 56.400 0.181 0.000 0.738 91 E CB -1.567 28.299 29.700 0.277 0.000 1.308 91 E HN 0.787 nan 8.360 nan 0.000 0.409 92 N N -2.138 116.629 118.700 0.110 0.000 2.714 92 N HA -0.282 4.457 4.740 -0.001 0.000 0.250 92 N C 0.308 175.880 175.510 0.105 0.000 1.117 92 N CA 1.631 54.727 53.050 0.077 0.000 0.719 92 N CB -0.842 37.672 38.487 0.045 0.000 1.081 92 N HN 0.634 nan 8.380 nan 0.000 0.557 93 H N -2.759 116.274 119.070 -0.061 0.000 2.129 93 H HA 0.242 4.797 4.556 -0.001 0.000 0.165 93 H C -0.395 174.781 175.328 -0.252 0.000 0.928 93 H CA 0.240 56.154 56.048 -0.222 0.000 0.904 93 H CB 0.248 29.755 29.762 -0.426 0.000 0.940 93 H HN 0.153 nan 8.280 nan 0.000 0.394 94 Y N 0.982 121.266 120.300 -0.028 0.000 2.334 94 Y HA 0.398 4.947 4.550 -0.001 0.000 0.325 94 Y C 0.192 176.085 175.900 -0.012 0.000 1.308 94 Y CA -0.579 57.483 58.100 -0.064 0.000 1.389 94 Y CB 0.464 38.934 38.460 0.017 0.000 1.328 94 Y HN 0.168 nan 8.280 nan 0.000 0.532 95 N N -0.200 118.636 118.700 0.227 0.000 2.399 95 N HA 0.462 5.202 4.740 -0.001 0.000 0.295 95 N C -0.993 174.564 175.510 0.078 0.000 1.048 95 N CA -0.655 52.436 53.050 0.068 0.000 0.886 95 N CB 1.551 40.094 38.487 0.094 0.000 1.185 95 N HN 0.633 nan 8.380 nan 0.000 0.487 96 T N -1.499 112.978 114.554 -0.129 0.000 2.907 96 T HA 0.620 4.970 4.350 -0.001 0.000 0.292 96 T C -1.230 173.271 174.700 -0.332 0.000 1.043 96 T CA -0.626 61.492 62.100 0.030 0.000 1.003 96 T CB 0.916 69.921 68.868 0.228 0.000 1.084 96 T HN 0.276 nan 8.240 nan 0.000 0.483 97 Y N 0.694 121.163 120.300 0.281 0.000 2.327 97 Y HA 0.553 5.103 4.550 -0.001 0.000 0.325 97 Y C -0.154 175.910 175.900 0.275 0.000 0.999 97 Y CA -1.147 57.064 58.100 0.185 0.000 1.195 97 Y CB 1.259 39.658 38.460 -0.102 0.000 1.132 97 Y HN 0.588 nan 8.280 nan 0.000 0.455 98 I N 2.338 123.074 120.570 0.276 0.000 2.353 98 I HA 0.199 4.368 4.170 -0.001 0.000 0.293 98 I C 0.418 176.676 176.117 0.236 0.000 0.992 98 I CA -0.741 60.589 61.300 0.050 0.000 1.268 98 I CB 1.584 39.453 38.000 -0.219 0.000 1.387 98 I HN 0.536 nan 8.210 nan 0.000 0.478 99 S N 6.129 121.968 115.700 0.233 0.000 2.509 99 S HA -0.028 4.442 4.470 -0.001 0.000 0.287 99 S C 1.229 175.780 174.600 -0.081 0.000 1.248 99 S CA -0.078 58.153 58.200 0.052 0.000 1.089 99 S CB 0.335 63.682 63.200 0.245 0.000 0.900 99 S HN 0.757 nan 8.310 nan 0.000 0.496 100 K N 4.107 124.391 120.400 -0.193 0.000 2.026 100 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 100 K C 2.004 178.484 176.600 -0.200 0.000 1.048 100 K CA 1.649 57.842 56.287 -0.156 0.000 0.929 100 K CB -0.255 32.149 32.500 -0.160 0.000 0.713 100 K HN 0.583 nan 8.250 nan 0.000 0.439 101 K N 0.331 120.571 120.400 -0.266 0.000 2.103 101 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 101 K C 0.749 176.973 176.600 -0.627 0.000 1.048 101 K CA 1.618 57.657 56.287 -0.414 0.000 0.930 101 K CB -0.023 32.211 32.500 -0.443 0.000 0.716 101 K HN 0.381 nan 8.250 nan 0.000 0.444 102 H N -1.265 117.651 119.070 -0.256 0.000 2.467 102 H HA 0.361 4.916 4.556 -0.001 0.000 0.275 102 H C 0.839 175.938 175.328 -0.382 0.000 1.131 102 H CA 0.414 56.181 56.048 -0.467 0.000 0.989 102 H CB 0.676 29.965 29.762 -0.789 0.000 1.696 102 H HN 0.249 nan 8.280 nan 0.000 0.574 103 A N 0.893 123.603 122.820 -0.182 0.000 1.972 103 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 103 A C 2.226 179.732 177.584 -0.130 0.000 1.169 103 A CA 1.621 53.574 52.037 -0.139 0.000 0.635 103 A CB -0.189 18.752 19.000 -0.098 0.000 0.810 103 A HN 0.444 nan 8.150 nan 0.000 0.446 104 E N -0.156 119.957 120.200 -0.145 0.000 2.204 104 E HA -0.166 4.183 4.350 -0.001 0.000 0.195 104 E C 1.294 177.837 176.600 -0.094 0.000 0.990 104 E CA 1.236 57.575 56.400 -0.101 0.000 0.821 104 E CB -0.042 29.594 29.700 -0.107 0.000 0.750 104 E HN 0.612 nan 8.360 nan 0.000 0.477 105 K N 0.158 120.444 120.400 -0.189 0.000 2.387 105 K HA 0.091 4.410 4.320 -0.001 0.000 0.198 105 K C -0.275 176.344 176.600 0.032 0.000 1.022 105 K CA 0.043 56.251 56.287 -0.132 0.000 1.128 105 K CB 0.449 32.718 32.500 -0.386 0.000 0.853 105 K HN 0.032 nan 8.250 nan 0.000 0.523 106 N N 0.687 119.360 118.700 -0.046 0.000 2.714 106 N HA -0.172 4.568 4.740 -0.001 0.000 0.253 106 N C -1.633 173.879 175.510 0.004 0.000 1.024 106 N CA 0.763 53.736 53.050 -0.129 0.000 0.726 106 N CB -1.118 37.407 38.487 0.063 0.000 0.908 106 N HN 0.241 nan 8.380 nan 0.000 0.542 107 W N 0.790 121.963 121.300 -0.211 0.000 2.332 107 W HA 0.474 5.134 4.660 -0.001 0.000 0.306 107 W C 0.487 176.932 176.519 -0.123 0.000 1.149 107 W CA -0.563 56.745 57.345 -0.063 0.000 1.271 107 W CB -0.314 29.149 29.460 0.004 0.000 1.243 107 W HN 0.014 nan 8.180 nan 0.000 0.459 108 F N 1.386 121.470 119.950 0.224 0.000 2.450 108 F HA 0.487 5.013 4.527 -0.000 0.000 0.328 108 F C 0.469 176.372 175.800 0.172 0.000 1.068 108 F CA -1.258 56.848 58.000 0.177 0.000 1.007 108 F CB 0.553 39.593 39.000 0.066 0.000 1.251 108 F HN -0.276 nan 8.300 nan 0.000 0.492 109 V N 1.274 121.425 119.914 0.396 0.000 2.614 109 V HA 0.645 4.765 4.120 -0.001 0.000 0.291 109 V C 0.333 176.631 176.094 0.340 0.000 1.049 109 V CA -0.038 62.381 62.300 0.198 0.000 1.038 109 V CB 0.635 32.396 31.823 -0.103 0.000 0.980 109 V HN 0.884 nan 8.190 nan 0.000 0.481 110 G N 4.348 113.299 108.800 0.251 0.000 2.732 110 G HA2 0.623 4.582 3.960 -0.001 0.000 0.296 110 G HA3 0.623 4.582 3.960 -0.001 0.000 0.296 110 G C -1.752 173.199 174.900 0.086 0.000 1.448 110 G CA -0.690 44.529 45.100 0.198 0.000 0.911 110 G HN 0.572 nan 8.290 nan 0.000 0.528 111 L N 1.292 122.504 121.223 -0.018 0.000 2.341 111 L HA 0.513 4.853 4.340 -0.001 0.000 0.278 111 L C 0.324 177.085 176.870 -0.180 0.000 1.005 111 L CA -0.939 53.839 54.840 -0.103 0.000 0.818 111 L CB 2.342 44.336 42.059 -0.109 0.000 1.259 111 L HN 0.405 nan 8.230 nan 0.000 0.418 112 K N 1.529 121.821 120.400 -0.180 0.000 2.107 112 K HA 0.237 4.556 4.320 -0.001 0.000 0.251 112 K C 0.662 177.157 176.600 -0.175 0.000 1.012 112 K CA -0.557 55.632 56.287 -0.163 0.000 0.920 112 K CB 1.119 33.540 32.500 -0.131 0.000 1.033 112 K HN 0.401 nan 8.250 nan 0.000 0.478 113 K N 0.957 121.294 120.400 -0.104 0.000 2.211 113 K HA -0.181 4.139 4.320 -0.001 0.000 0.204 113 K C 1.221 177.843 176.600 0.035 0.000 1.047 113 K CA 1.701 57.976 56.287 -0.020 0.000 0.935 113 K CB -0.177 32.307 32.500 -0.027 0.000 0.728 113 K HN 0.512 nan 8.250 nan 0.000 0.452 114 N N -0.351 118.308 118.700 -0.069 0.000 2.398 114 N HA 0.003 4.742 4.740 -0.001 0.000 0.188 114 N C 0.918 176.306 175.510 -0.203 0.000 1.122 114 N CA 0.889 53.904 53.050 -0.057 0.000 0.866 114 N CB 0.534 38.992 38.487 -0.047 0.000 0.970 114 N HN 0.220 nan 8.380 nan 0.000 0.462 115 G N -0.656 107.788 108.800 -0.593 0.000 2.176 115 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.253 115 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.253 115 G C 0.026 174.704 174.900 -0.371 0.000 0.979 115 G CA 0.427 44.995 45.100 -0.886 0.000 0.641 115 G HN 0.900 nan 8.290 nan 0.000 0.530 116 S N -0.602 114.958 115.700 -0.233 0.000 2.585 116 S HA 0.654 5.124 4.470 -0.001 0.000 0.277 116 S C 0.713 175.241 174.600 -0.120 0.000 1.241 116 S CA -0.182 57.937 58.200 -0.134 0.000 1.041 116 S CB 1.816 64.959 63.200 -0.094 0.000 0.987 116 S HN 0.801 nan 8.310 nan 0.000 0.512 117 C N 2.830 122.085 119.300 -0.076 0.000 2.657 117 C HA 0.364 4.824 4.460 -0.001 0.000 0.404 117 C C 1.077 176.033 174.990 -0.057 0.000 1.291 117 C CA -0.567 58.422 59.018 -0.049 0.000 2.218 117 C CB -0.420 27.309 27.740 -0.019 0.000 2.687 117 C HN 0.831 nan 8.230 nan 0.000 0.634 118 K N 1.110 121.480 120.400 -0.050 0.000 2.118 118 K HA 0.368 4.687 4.320 -0.001 0.000 0.264 118 K C 0.116 176.665 176.600 -0.085 0.000 1.000 118 K CA -0.372 55.872 56.287 -0.072 0.000 0.929 118 K CB 0.820 33.275 32.500 -0.075 0.000 1.021 118 K HN 0.588 nan 8.250 nan 0.000 0.463 119 R N 0.488 120.909 120.500 -0.131 0.000 2.410 119 R HA 0.070 4.410 4.340 -0.001 0.000 0.288 119 R C 1.318 177.416 176.300 -0.335 0.000 1.051 119 R CA 0.209 56.181 56.100 -0.212 0.000 1.021 119 R CB 0.803 30.973 30.300 -0.217 0.000 1.032 119 R HN 0.878 nan 8.270 nan 0.000 0.481 120 G N 4.487 112.957 108.800 -0.550 0.000 2.681 120 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.220 120 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.220 120 G C -1.049 173.285 174.900 -0.943 0.000 1.210 120 G CA 0.723 45.295 45.100 -0.881 0.000 0.783 120 G HN 0.594 nan 8.290 nan 0.000 0.609 121 P HA -0.059 nan 4.420 nan 0.000 0.221 121 P C 1.680 178.921 177.300 -0.097 0.000 1.145 121 P CA 0.868 63.747 63.100 -0.368 0.000 0.795 121 P CB 0.085 31.644 31.700 -0.235 0.000 0.775 122 R N -0.956 119.462 120.500 -0.138 0.000 2.310 122 R HA 0.121 4.460 4.340 -0.001 0.000 0.202 122 R C 0.992 177.279 176.300 -0.022 0.000 0.933 122 R CA 0.524 56.603 56.100 -0.036 0.000 1.054 122 R CB -1.369 28.887 30.300 -0.074 0.000 0.985 122 R HN 0.307 nan 8.270 nan 0.000 0.489 123 T N -0.151 114.400 114.554 -0.004 0.000 2.934 123 T HA 0.495 4.845 4.350 -0.001 0.000 0.283 123 T C 0.049 174.824 174.700 0.126 0.000 1.005 123 T CA -0.587 61.498 62.100 -0.024 0.000 1.041 123 T CB 1.658 70.621 68.868 0.157 0.000 1.042 123 T HN 0.439 nan 8.240 nan 0.000 0.505 124 H N -1.007 118.102 119.070 0.065 0.000 3.005 124 H HA 0.192 4.748 4.556 -0.001 0.000 0.311 124 H C -1.720 173.540 175.328 -0.114 0.000 1.366 124 H CA -0.998 55.120 56.048 0.118 0.000 1.210 124 H CB -0.142 29.709 29.762 0.147 0.000 1.894 124 H HN 0.557 nan 8.280 nan 0.000 0.520 125 Y N 0.734 121.145 120.300 0.185 0.000 2.811 125 Y HA 0.237 4.786 4.550 -0.001 0.000 0.334 125 Y C 1.822 177.765 175.900 0.071 0.000 1.247 125 Y CA 2.840 60.944 58.100 0.007 0.000 1.526 125 Y CB 0.296 38.851 38.460 0.158 0.000 1.284 125 Y HN 1.066 nan 8.280 nan 0.000 0.586 126 G N 1.559 110.446 108.800 0.144 0.000 2.218 126 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 126 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 126 G C 0.029 174.921 174.900 -0.012 0.000 0.994 126 G CA -0.289 44.869 45.100 0.096 0.000 0.637 126 G HN 0.543 nan 8.290 nan 0.000 0.505 127 Q N 0.073 119.783 119.800 -0.149 0.000 2.260 127 Q HA 0.553 4.892 4.340 -0.001 0.000 0.242 127 Q C 0.963 176.804 176.000 -0.265 0.000 0.932 127 Q CA -0.493 55.168 55.803 -0.236 0.000 0.891 127 Q CB 1.143 29.640 28.738 -0.402 0.000 1.222 127 Q HN 0.223 nan 8.270 nan 0.000 0.453 128 K N 0.735 120.986 120.400 -0.249 0.000 2.305 128 K HA -0.019 4.300 4.320 -0.001 0.000 0.199 128 K C 1.728 178.102 176.600 -0.376 0.000 1.047 128 K CA 0.782 56.883 56.287 -0.310 0.000 0.976 128 K CB 0.071 32.422 32.500 -0.248 0.000 0.765 128 K HN 0.662 nan 8.250 nan 0.000 0.474 129 A N 2.199 124.824 122.820 -0.324 0.000 1.978 129 A HA -0.151 4.169 4.320 -0.001 0.000 0.220 129 A C 2.050 179.417 177.584 -0.361 0.000 1.170 129 A CA 1.354 53.197 52.037 -0.323 0.000 0.636 129 A CB -0.717 18.139 19.000 -0.239 0.000 0.810 129 A HN 0.482 nan 8.150 nan 0.000 0.448 130 I N -3.109 117.255 120.570 -0.343 0.000 3.793 130 I HA 0.281 4.451 4.170 -0.001 0.000 0.315 130 I C -0.217 175.788 176.117 -0.187 0.000 1.275 130 I CA -0.149 61.024 61.300 -0.212 0.000 1.214 130 I CB -0.109 37.615 38.000 -0.460 0.000 1.018 130 I HN 0.005 nan 8.210 nan 0.000 0.439 131 L N 2.121 123.070 121.223 -0.457 0.000 2.265 131 L HA 0.460 4.800 4.340 -0.001 0.000 0.288 131 L C -0.938 175.632 176.870 -0.501 0.000 1.058 131 L CA -0.187 54.391 54.840 -0.436 0.000 0.809 131 L CB 0.492 42.036 42.059 -0.858 0.000 1.179 131 L HN 0.013 nan 8.230 nan 0.000 0.429 132 F N 3.481 123.483 119.950 0.087 0.000 2.579 132 F HA 0.601 5.128 4.527 -0.001 0.000 0.324 132 F C -0.390 175.586 175.800 0.294 0.000 1.058 132 F CA -0.890 57.224 58.000 0.190 0.000 0.944 132 F CB 1.822 40.964 39.000 0.237 0.000 1.245 132 F HN 0.105 nan 8.300 nan 0.000 0.477 133 L N 4.087 125.610 121.223 0.501 0.000 2.372 133 L HA 0.460 4.799 4.340 -0.001 0.000 0.274 133 L C -2.516 174.546 176.870 0.321 0.000 0.988 133 L CA -2.778 52.261 54.840 0.331 0.000 0.833 133 L CB 1.753 43.985 42.059 0.288 0.000 1.236 133 L HN 0.248 nan 8.230 nan 0.000 0.410 134 P HA 0.282 nan 4.420 nan 0.000 0.287 134 P C -0.884 176.498 177.300 0.137 0.000 1.307 134 P CA -0.239 62.978 63.100 0.196 0.000 0.777 134 P CB 0.807 32.603 31.700 0.160 0.000 0.883 135 L N 6.127 127.443 121.223 0.156 0.000 2.344 135 L HA 0.537 4.877 4.340 -0.001 0.000 0.272 135 L C -2.179 174.724 176.870 0.056 0.000 1.035 135 L CA -2.915 51.983 54.840 0.096 0.000 0.807 135 L CB 1.327 43.460 42.059 0.123 0.000 1.237 135 L HN 0.120 nan 8.230 nan 0.000 0.442 136 P HA 0.054 nan 4.420 nan 0.000 0.272 136 P C -0.477 176.812 177.300 -0.019 0.000 1.223 136 P CA -0.354 62.748 63.100 0.002 0.000 0.784 136 P CB 0.696 32.393 31.700 -0.005 0.000 0.923 137 V N 0.000 119.895 119.914 -0.031 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.061 0.000 1.235 137 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556