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 1nzk_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG IKKNGSVKRG 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 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 N N 3.135 121.842 118.700 0.012 0.000 2.430 2 N HA 0.512 5.251 4.740 -0.001 0.000 0.265 2 N C -0.555 174.875 175.510 -0.132 0.000 1.100 2 N CA 0.210 53.233 53.050 -0.044 0.000 0.961 2 N CB 1.440 39.922 38.487 -0.008 0.000 1.075 2 N HN 0.288 nan 8.380 nan 0.000 0.478 3 L N 3.025 124.142 121.223 -0.176 0.000 2.322 3 L HA 0.636 4.975 4.340 -0.001 0.000 0.269 3 L C -2.082 174.727 176.870 -0.101 0.000 1.012 3 L CA -1.951 52.778 54.840 -0.186 0.000 0.815 3 L CB 1.411 43.306 42.059 -0.274 0.000 1.295 3 L HN 0.274 nan 8.230 nan 0.000 0.438 4 P HA 0.345 nan 4.420 nan 0.000 0.279 4 P C -2.644 174.618 177.300 -0.063 0.000 1.252 4 P CA -1.618 61.453 63.100 -0.049 0.000 0.811 4 P CB -0.382 31.303 31.700 -0.025 0.000 1.035 5 P HA 0.114 nan 4.420 nan 0.000 0.269 5 P C 0.525 177.749 177.300 -0.126 0.000 1.209 5 P CA 0.184 63.242 63.100 -0.069 0.000 0.776 5 P CB 0.002 31.675 31.700 -0.046 0.000 0.876 6 G N 0.547 109.245 108.800 -0.170 0.000 2.257 6 G HA2 0.274 4.233 3.960 -0.001 0.000 0.235 6 G HA3 0.274 4.233 3.960 -0.001 0.000 0.235 6 G C 0.440 175.112 174.900 -0.379 0.000 1.225 6 G CA 0.152 45.042 45.100 -0.350 0.000 0.878 6 G HN 0.901 nan 8.290 nan 0.000 0.505 7 N N 0.936 119.221 118.700 -0.692 0.000 2.635 7 N HA 0.401 5.140 4.740 -0.001 0.000 0.252 7 N C 0.051 175.473 175.510 -0.148 0.000 1.589 7 N CA -0.394 52.459 53.050 -0.330 0.000 0.828 7 N CB -0.018 38.417 38.487 -0.087 0.000 1.403 7 N HN 0.556 nan 8.380 nan 0.000 0.518 8 Y N -0.857 119.481 120.300 0.063 0.000 2.423 8 Y HA 0.315 4.865 4.550 -0.001 0.000 0.257 8 Y C 2.446 178.376 175.900 0.050 0.000 1.087 8 Y CA 0.352 58.489 58.100 0.062 0.000 1.258 8 Y CB -0.319 38.180 38.460 0.064 0.000 1.237 8 Y HN 0.448 nan 8.280 nan 0.000 0.517 9 K N 1.879 122.359 120.400 0.134 0.000 2.063 9 K HA -0.057 4.262 4.320 -0.001 0.000 0.208 9 K C 0.820 177.467 176.600 0.077 0.000 1.048 9 K CA 1.513 57.855 56.287 0.093 0.000 0.928 9 K CB -0.512 32.015 32.500 0.046 0.000 0.713 9 K HN 0.380 nan 8.250 nan 0.000 0.442 10 K N -0.128 120.313 120.400 0.068 0.000 2.340 10 K HA 0.388 4.708 4.320 -0.001 0.000 0.244 10 K C -2.806 173.836 176.600 0.070 0.000 0.973 10 K CA -2.510 53.810 56.287 0.054 0.000 0.828 10 K CB 2.194 34.714 32.500 0.034 0.000 1.226 10 K HN -0.016 nan 8.250 nan 0.000 0.437 11 P HA 0.131 nan 4.420 nan 0.000 0.272 11 P C -1.010 176.333 177.300 0.072 0.000 1.223 11 P CA -0.225 62.910 63.100 0.058 0.000 0.784 11 P CB 0.654 32.361 31.700 0.011 0.000 0.923 12 K N 1.074 121.543 120.400 0.115 0.000 2.480 12 K HA 0.547 4.867 4.320 -0.001 0.000 0.258 12 K C -0.525 176.196 176.600 0.202 0.000 0.990 12 K CA -0.871 55.501 56.287 0.141 0.000 0.857 12 K CB 1.686 34.284 32.500 0.164 0.000 1.384 12 K HN 0.388 nan 8.250 nan 0.000 0.446 13 L N 2.083 123.438 121.223 0.219 0.000 2.295 13 L HA 0.479 4.818 4.340 -0.001 0.000 0.285 13 L C -0.091 177.030 176.870 0.418 0.000 1.035 13 L CA -0.869 54.163 54.840 0.320 0.000 0.806 13 L CB 0.714 42.936 42.059 0.272 0.000 1.214 13 L HN 0.275 nan 8.230 nan 0.000 0.426 14 L N 4.103 125.599 121.223 0.455 0.000 2.287 14 L HA 0.274 4.614 4.340 -0.001 0.000 0.280 14 L C -0.717 176.515 176.870 0.603 0.000 1.055 14 L CA -0.418 54.657 54.840 0.391 0.000 0.863 14 L CB 0.214 42.254 42.059 -0.033 0.000 1.245 14 L HN 0.456 nan 8.230 nan 0.000 0.432 15 Y N 3.461 124.019 120.300 0.429 0.000 2.404 15 Y HA 0.191 4.740 4.550 -0.001 0.000 0.344 15 Y C 0.121 176.044 175.900 0.039 0.000 0.995 15 Y CA -0.474 57.721 58.100 0.158 0.000 1.201 15 Y CB 0.952 39.451 38.460 0.065 0.000 1.151 15 Y HN 0.551 nan 8.280 nan 0.000 0.517 16 C N 6.766 125.659 119.300 -0.678 0.000 2.373 16 C HA 0.242 4.701 4.460 -0.001 0.000 0.354 16 C C 1.679 176.055 174.990 -1.024 0.000 1.249 16 C CA 0.356 58.783 59.018 -0.986 0.000 1.784 16 C CB -1.169 26.044 27.740 -0.879 0.000 2.408 16 C HN 1.054 nan 8.230 nan 0.000 0.542 17 S N 4.601 119.855 115.700 -0.743 0.000 2.474 17 S HA -0.149 4.320 4.470 -0.001 0.000 0.235 17 S C 1.654 176.019 174.600 -0.392 0.000 0.997 17 S CA 1.595 59.505 58.200 -0.484 0.000 0.949 17 S CB -0.466 62.599 63.200 -0.226 0.000 0.766 17 S HN 0.897 nan 8.310 nan 0.000 0.517 18 N N 2.629 121.076 118.700 -0.422 0.000 2.000 18 N HA -0.058 4.682 4.740 -0.001 0.000 0.198 18 N C 1.511 176.905 175.510 -0.193 0.000 1.057 18 N CA 2.251 55.133 53.050 -0.281 0.000 0.858 18 N CB -1.057 37.263 38.487 -0.277 0.000 1.057 18 N HN 0.529 nan 8.380 nan 0.000 0.423 19 G N -2.886 105.823 108.800 -0.151 0.000 3.377 19 G HA2 0.379 4.338 3.960 -0.001 0.000 0.257 19 G HA3 0.379 4.338 3.960 -0.001 0.000 0.257 19 G C 0.407 175.089 174.900 -0.362 0.000 1.038 19 G CA 0.237 45.278 45.100 -0.098 0.000 0.809 19 G HN 0.682 nan 8.290 nan 0.000 0.526 20 G N 0.463 108.984 108.800 -0.465 0.000 2.298 20 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.287 20 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.287 20 G C -0.220 174.244 174.900 -0.728 0.000 1.075 20 G CA 0.116 44.834 45.100 -0.638 0.000 0.960 20 G HN 0.727 nan 8.290 nan 0.000 0.502 21 H N -1.418 117.297 119.070 -0.592 0.000 2.529 21 H HA 0.682 5.237 4.556 -0.001 0.000 0.348 21 H C -0.096 175.018 175.328 -0.356 0.000 1.152 21 H CA -0.712 55.126 56.048 -0.351 0.000 1.202 21 H CB 0.949 30.617 29.762 -0.156 0.000 1.562 21 H HN 0.165 nan 8.280 nan 0.000 0.515 22 F N 1.646 121.739 119.950 0.238 0.000 2.408 22 F HA 0.167 4.694 4.527 -0.001 0.000 0.344 22 F C 0.130 176.089 175.800 0.264 0.000 1.112 22 F CA -0.963 57.200 58.000 0.272 0.000 1.096 22 F CB 0.670 39.829 39.000 0.265 0.000 1.129 22 F HN 0.296 nan 8.300 nan 0.000 0.486 23 L N 4.761 126.252 121.223 0.447 0.000 2.525 23 L HA 0.218 4.558 4.340 -0.001 0.000 0.278 23 L C -0.013 177.123 176.870 0.444 0.000 1.218 23 L CA 0.470 55.486 54.840 0.295 0.000 0.878 23 L CB 0.133 42.188 42.059 -0.008 0.000 1.127 23 L HN 0.781 nan 8.230 nan 0.000 0.492 24 R N 5.450 126.155 120.500 0.342 0.000 2.604 24 R HA 0.607 4.947 4.340 -0.001 0.000 0.281 24 R C -1.798 174.666 176.300 0.273 0.000 1.020 24 R CA -0.683 55.635 56.100 0.363 0.000 0.899 24 R CB 1.141 31.591 30.300 0.250 0.000 1.205 24 R HN 0.742 nan 8.270 nan 0.000 0.450 25 I N 6.022 126.752 120.570 0.267 0.000 2.411 25 I HA 0.274 4.444 4.170 -0.001 0.000 0.284 25 I C -0.130 175.988 176.117 0.001 0.000 1.012 25 I CA -0.838 60.550 61.300 0.147 0.000 1.119 25 I CB 1.681 39.798 38.000 0.195 0.000 1.261 25 I HN 0.463 nan 8.210 nan 0.000 0.448 26 L N 7.688 128.872 121.223 -0.066 0.000 2.453 26 L HA 0.255 4.595 4.340 -0.001 0.000 0.261 26 L C -1.139 175.611 176.870 -0.199 0.000 1.179 26 L CA -1.395 53.301 54.840 -0.240 0.000 0.813 26 L CB 0.560 42.518 42.059 -0.168 0.000 1.110 26 L HN 0.334 nan 8.230 nan 0.000 0.466 27 P HA -0.207 nan 4.420 nan 0.000 0.217 27 P C 0.449 177.714 177.300 -0.057 0.000 1.148 27 P CA 1.278 64.292 63.100 -0.144 0.000 0.834 27 P CB -0.124 31.500 31.700 -0.128 0.000 0.783 28 D N -2.169 118.199 120.400 -0.053 0.000 2.324 28 D HA 0.139 4.779 4.640 -0.001 0.000 0.235 28 D C 1.332 177.642 176.300 0.018 0.000 1.095 28 D CA 0.370 54.363 54.000 -0.013 0.000 0.871 28 D CB -1.064 39.727 40.800 -0.015 0.000 0.906 28 D HN 0.241 nan 8.370 nan 0.000 0.522 29 G N -0.562 108.254 108.800 0.027 0.000 2.159 29 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.256 29 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.256 29 G C 0.310 175.263 174.900 0.089 0.000 0.977 29 G CA 0.317 45.466 45.100 0.082 0.000 0.652 29 G HN 0.445 nan 8.290 nan 0.000 0.531 30 T N 0.812 115.392 114.554 0.043 0.000 2.851 30 T HA 0.496 4.845 4.350 -0.001 0.000 0.298 30 T C 0.417 175.146 174.700 0.048 0.000 0.977 30 T CA -0.021 62.104 62.100 0.042 0.000 1.126 30 T CB 2.217 71.093 68.868 0.014 0.000 0.916 30 T HN 0.456 nan 8.240 nan 0.000 0.529 31 V N 5.185 125.134 119.914 0.057 0.000 2.459 31 V HA 0.634 4.754 4.120 -0.001 0.000 0.295 31 V C -0.178 175.938 176.094 0.036 0.000 1.029 31 V CA -0.728 61.604 62.300 0.054 0.000 0.874 31 V CB 1.637 33.486 31.823 0.043 0.000 0.985 31 V HN 1.081 nan 8.190 nan 0.000 0.438 32 D N 2.928 123.356 120.400 0.047 0.000 2.946 32 D HA 0.523 5.163 4.640 -0.001 0.000 0.337 32 D C -0.377 175.951 176.300 0.047 0.000 1.332 32 D CA -0.300 53.713 54.000 0.021 0.000 0.935 32 D CB 1.626 42.433 40.800 0.011 0.000 1.440 32 D HN 0.708 nan 8.370 nan 0.000 0.540 33 G N -1.350 107.446 108.800 -0.007 0.000 2.495 33 G HA2 0.539 4.498 3.960 -0.001 0.000 0.318 33 G HA3 0.539 4.498 3.960 -0.001 0.000 0.318 33 G C -1.210 173.804 174.900 0.191 0.000 1.257 33 G CA -0.478 44.653 45.100 0.052 0.000 0.962 33 G HN 0.494 nan 8.290 nan 0.000 0.483 34 T N 0.125 114.883 114.554 0.341 0.000 2.900 34 T HA 0.423 4.773 4.350 -0.001 0.000 0.295 34 T C 0.823 175.761 174.700 0.396 0.000 1.044 34 T CA -0.698 61.615 62.100 0.355 0.000 0.995 34 T CB 1.552 70.576 68.868 0.261 0.000 1.072 34 T HN 0.413 nan 8.240 nan 0.000 0.473 35 R N 1.303 121.965 120.500 0.271 0.000 2.300 35 R HA 0.117 4.457 4.340 -0.001 0.000 0.199 35 R C -0.163 176.330 176.300 0.322 0.000 0.920 35 R CA -0.124 56.100 56.100 0.207 0.000 1.046 35 R CB 0.200 30.511 30.300 0.018 0.000 0.984 35 R HN 0.513 nan 8.270 nan 0.000 0.493 36 D N 1.450 122.008 120.400 0.262 0.000 2.383 36 D HA -0.016 4.624 4.640 -0.001 0.000 0.245 36 D C 0.839 177.199 176.300 0.099 0.000 1.263 36 D CA 0.117 54.215 54.000 0.163 0.000 0.936 36 D CB 0.519 41.381 40.800 0.104 0.000 1.053 36 D HN -0.092 nan 8.370 nan 0.000 0.507 37 R N 1.730 122.268 120.500 0.063 0.000 2.341 37 R HA -0.091 4.249 4.340 -0.001 0.000 0.213 37 R C 1.302 177.485 176.300 -0.194 0.000 1.082 37 R CA 1.106 57.075 56.100 -0.220 0.000 1.017 37 R CB 0.144 30.368 30.300 -0.127 0.000 0.860 37 R HN 0.378 nan 8.270 nan 0.000 0.473 38 S N -1.473 114.174 115.700 -0.088 0.000 2.577 38 S HA 0.028 4.497 4.470 -0.001 0.000 0.219 38 S C 0.038 174.585 174.600 -0.088 0.000 0.962 38 S CA -0.630 57.518 58.200 -0.086 0.000 0.921 38 S CB 0.134 63.305 63.200 -0.049 0.000 0.789 38 S HN 0.207 nan 8.310 nan 0.000 0.497 39 D N 1.379 121.730 120.400 -0.083 0.000 2.399 39 D HA 0.100 4.740 4.640 -0.001 0.000 0.241 39 D C 0.960 177.160 176.300 -0.168 0.000 1.133 39 D CA 0.042 54.002 54.000 -0.067 0.000 0.890 39 D CB 0.667 41.477 40.800 0.016 0.000 1.201 39 D HN -0.017 nan 8.370 nan 0.000 0.432 40 Q N 1.420 121.054 119.800 -0.277 0.000 2.320 40 Q HA 0.021 4.361 4.340 -0.001 0.000 0.201 40 Q C -0.024 175.564 176.000 -0.687 0.000 0.910 40 Q CA 0.504 56.026 55.803 -0.468 0.000 0.946 40 Q CB 0.223 28.670 28.738 -0.486 0.000 1.062 40 Q HN 0.597 nan 8.270 nan 0.000 0.503 41 H N -0.743 118.256 119.070 -0.118 0.000 2.567 41 H HA 0.217 4.773 4.556 -0.001 0.000 0.267 41 H C 1.268 176.464 175.328 -0.219 0.000 1.148 41 H CA -0.050 55.903 56.048 -0.158 0.000 1.031 41 H CB 0.319 30.037 29.762 -0.072 0.000 1.691 41 H HN 0.142 nan 8.280 nan 0.000 0.588 42 I N -2.134 118.337 120.570 -0.164 0.000 3.976 42 I HA 0.263 4.432 4.170 -0.001 0.000 0.337 42 I C -0.485 175.460 176.117 -0.286 0.000 1.359 42 I CA -0.393 60.853 61.300 -0.089 0.000 1.098 42 I CB 0.354 38.377 38.000 0.038 0.000 1.027 42 I HN -0.100 nan 8.210 nan 0.000 0.394 43 Q N 1.729 121.212 119.800 -0.528 0.000 2.278 43 Q HA 0.613 4.953 4.340 -0.001 0.000 0.257 43 Q C -1.308 174.250 176.000 -0.736 0.000 0.928 43 Q CA 0.121 55.670 55.803 -0.424 0.000 0.932 43 Q CB 1.433 30.012 28.738 -0.265 0.000 1.221 43 Q HN 0.241 nan 8.270 nan 0.000 0.434 44 F N 0.478 120.409 119.950 -0.032 0.000 2.561 44 F HA 0.474 5.000 4.527 -0.001 0.000 0.321 44 F C -0.019 175.761 175.800 -0.033 0.000 1.065 44 F CA -1.161 56.807 58.000 -0.054 0.000 0.934 44 F CB 1.798 40.746 39.000 -0.086 0.000 1.215 44 F HN 0.263 nan 8.300 nan 0.000 0.471 45 Q N 2.151 122.035 119.800 0.139 0.000 2.348 45 Q HA 0.611 4.951 4.340 -0.001 0.000 0.265 45 Q C -1.853 174.216 176.000 0.115 0.000 0.998 45 Q CA -0.361 55.501 55.803 0.098 0.000 0.831 45 Q CB 1.211 29.971 28.738 0.036 0.000 1.251 45 Q HN 0.609 nan 8.270 nan 0.000 0.456 46 L N 2.514 123.835 121.223 0.162 0.000 2.343 46 L HA 0.749 5.089 4.340 -0.001 0.000 0.275 46 L C -0.302 176.600 176.870 0.053 0.000 1.056 46 L CA -0.026 54.903 54.840 0.148 0.000 0.804 46 L CB 1.917 44.144 42.059 0.281 0.000 1.203 46 L HN 0.844 nan 8.230 nan 0.000 0.440 47 S N 0.907 116.514 115.700 -0.155 0.000 2.541 47 S HA 0.887 5.357 4.470 -0.001 0.000 0.271 47 S C -0.860 173.408 174.600 -0.554 0.000 1.133 47 S CA -0.797 57.196 58.200 -0.345 0.000 0.876 47 S CB 1.688 64.866 63.200 -0.036 0.000 1.105 47 S HN 0.773 nan 8.310 nan 0.000 0.470 48 A N 1.743 124.146 122.820 -0.695 0.000 2.320 48 A HA 0.613 4.932 4.320 -0.001 0.000 0.287 48 A C 0.867 178.316 177.584 -0.224 0.000 1.181 48 A CA -0.532 51.238 52.037 -0.446 0.000 0.831 48 A CB 0.180 18.998 19.000 -0.303 0.000 1.102 48 A HN 0.860 nan 8.150 nan 0.000 0.513 49 E N 1.118 121.179 120.200 -0.231 0.000 2.166 49 E HA 0.115 4.464 4.350 -0.001 0.000 0.192 49 E C -0.024 176.506 176.600 -0.117 0.000 0.967 49 E CA 0.867 57.136 56.400 -0.220 0.000 0.840 49 E CB 0.397 29.851 29.700 -0.410 0.000 0.795 49 E HN 0.580 nan 8.360 nan 0.000 0.470 50 S N -0.531 115.121 115.700 -0.080 0.000 2.596 50 S HA 0.310 4.779 4.470 -0.001 0.000 0.270 50 S C -0.586 174.040 174.600 0.044 0.000 1.155 50 S CA -0.756 57.438 58.200 -0.010 0.000 0.827 50 S CB 2.462 65.658 63.200 -0.007 0.000 1.130 50 S HN -0.113 nan 8.310 nan 0.000 0.467 51 V N 2.394 122.374 119.914 0.110 0.000 2.509 51 V HA 0.361 4.480 4.120 -0.001 0.000 0.297 51 V C 1.529 177.749 176.094 0.211 0.000 1.014 51 V CA 1.762 64.168 62.300 0.176 0.000 1.127 51 V CB -0.230 31.747 31.823 0.257 0.000 0.925 51 V HN 1.412 nan 8.190 nan 0.000 0.480 52 G N 4.000 112.860 108.800 0.100 0.000 2.225 52 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.254 52 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.254 52 G C 0.076 175.028 174.900 0.086 0.000 0.988 52 G CA 0.197 45.319 45.100 0.038 0.000 0.625 52 G HN 0.662 nan 8.290 nan 0.000 0.527 53 E N 0.288 120.527 120.200 0.064 0.000 2.156 53 E HA 0.552 4.902 4.350 -0.001 0.000 0.279 53 E C 0.158 176.732 176.600 -0.043 0.000 0.965 53 E CA -0.220 56.192 56.400 0.019 0.000 0.789 53 E CB 2.403 32.080 29.700 -0.039 0.000 1.098 53 E HN 0.795 nan 8.360 nan 0.000 0.397 54 V N 0.513 120.442 119.914 0.024 0.000 3.102 54 V HA 0.561 4.681 4.120 -0.001 0.000 0.312 54 V C -1.440 174.716 176.094 0.103 0.000 1.135 54 V CA -0.831 61.461 62.300 -0.013 0.000 1.022 54 V CB 1.497 33.368 31.823 0.080 0.000 1.056 54 V HN 0.464 nan 8.190 nan 0.000 0.436 55 Y N 1.291 121.641 120.300 0.084 0.000 2.446 55 Y HA 0.762 5.312 4.550 -0.001 0.000 0.338 55 Y C 0.030 175.977 175.900 0.078 0.000 1.055 55 Y CA -1.872 56.330 58.100 0.170 0.000 1.101 55 Y CB 1.977 40.592 38.460 0.258 0.000 1.221 55 Y HN 0.604 nan 8.280 nan 0.000 0.460 56 I N 3.673 124.374 120.570 0.217 0.000 2.466 56 I HA 0.300 4.470 4.170 -0.001 0.000 0.279 56 I C -0.495 175.625 176.117 0.004 0.000 1.033 56 I CA -0.629 60.652 61.300 -0.031 0.000 1.123 56 I CB 1.068 38.841 38.000 -0.378 0.000 1.237 56 I HN 0.331 nan 8.210 nan 0.000 0.460 57 K N 4.573 124.966 120.400 -0.011 0.000 2.206 57 K HA 0.413 4.732 4.320 -0.001 0.000 0.264 57 K C -0.117 176.496 176.600 0.022 0.000 0.967 57 K CA -0.384 55.790 56.287 -0.188 0.000 0.844 57 K CB 1.805 33.972 32.500 -0.555 0.000 1.099 57 K HN 0.505 nan 8.250 nan 0.000 0.441 58 S N 2.453 118.149 115.700 -0.007 0.000 2.488 58 S HA -0.014 4.456 4.470 -0.001 0.000 0.278 58 S C 1.271 175.751 174.600 -0.200 0.000 1.259 58 S CA 0.036 58.126 58.200 -0.183 0.000 1.061 58 S CB 0.625 63.752 63.200 -0.123 0.000 0.910 58 S HN 0.743 nan 8.310 nan 0.000 0.491 59 T N 2.201 116.609 114.554 -0.243 0.000 2.904 59 T HA -0.067 4.283 4.350 -0.001 0.000 0.267 59 T C 1.468 176.086 174.700 -0.138 0.000 1.059 59 T CA 1.171 63.172 62.100 -0.164 0.000 1.137 59 T CB -0.369 68.411 68.868 -0.147 0.000 0.879 59 T HN 0.664 nan 8.240 nan 0.000 0.467 60 E N 2.047 122.153 120.200 -0.157 0.000 2.028 60 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 60 E C 2.354 178.932 176.600 -0.036 0.000 0.984 60 E CA 2.079 58.417 56.400 -0.103 0.000 0.800 60 E CB -0.556 29.069 29.700 -0.125 0.000 0.758 60 E HN 0.737 nan 8.360 nan 0.000 0.448 61 T N -4.395 110.148 114.554 -0.019 0.000 3.015 61 T HA 0.312 4.661 4.350 -0.001 0.000 0.250 61 T C 1.598 176.277 174.700 -0.034 0.000 1.057 61 T CA 0.651 62.750 62.100 -0.002 0.000 1.066 61 T CB 0.340 69.222 68.868 0.022 0.000 0.959 61 T HN 0.367 nan 8.240 nan 0.000 0.488 62 G N 1.301 110.051 108.800 -0.082 0.000 2.176 62 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.253 62 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.253 62 G C -0.083 174.718 174.900 -0.165 0.000 0.979 62 G CA 0.134 45.158 45.100 -0.127 0.000 0.641 62 G HN 0.708 nan 8.290 nan 0.000 0.530 63 Q N -0.536 119.217 119.800 -0.080 0.000 2.373 63 Q HA 0.515 4.855 4.340 -0.001 0.000 0.255 63 Q C -0.528 175.426 176.000 -0.077 0.000 0.980 63 Q CA -0.067 55.730 55.803 -0.009 0.000 0.882 63 Q CB 0.619 29.388 28.738 0.052 0.000 1.249 63 Q HN 0.437 nan 8.270 nan 0.000 0.438 64 Y N 0.977 121.261 120.300 -0.027 0.000 2.320 64 Y HA 0.237 4.787 4.550 -0.001 0.000 0.334 64 Y C -0.063 175.791 175.900 -0.077 0.000 1.055 64 Y CA -0.877 57.187 58.100 -0.060 0.000 1.143 64 Y CB 0.843 39.208 38.460 -0.158 0.000 1.193 64 Y HN 0.514 nan 8.280 nan 0.000 0.477 65 L N 3.625 124.890 121.223 0.069 0.000 2.455 65 L HA 0.508 4.847 4.340 -0.001 0.000 0.272 65 L C -0.172 176.747 176.870 0.081 0.000 1.174 65 L CA 0.461 55.278 54.840 -0.039 0.000 0.869 65 L CB -0.242 41.658 42.059 -0.265 0.000 1.130 65 L HN 0.743 nan 8.230 nan 0.000 0.474 66 A N 6.182 128.909 122.820 -0.154 0.000 2.594 66 A HA 0.763 5.082 4.320 -0.001 0.000 0.291 66 A C -1.197 176.279 177.584 -0.180 0.000 1.105 66 A CA -0.704 51.183 52.037 -0.250 0.000 0.694 66 A CB 1.473 20.020 19.000 -0.755 0.000 1.291 66 A HN 0.739 nan 8.150 nan 0.000 0.410 67 M N 2.342 121.966 119.600 0.040 0.000 2.151 67 M HA 0.384 4.864 4.480 -0.001 0.000 0.290 67 M C -1.106 175.425 176.300 0.385 0.000 0.965 67 M CA -0.601 54.843 55.300 0.240 0.000 0.930 67 M CB 1.260 34.013 32.600 0.254 0.000 1.560 67 M HN 0.984 nan 8.290 nan 0.000 0.438 68 D N 2.033 122.712 120.400 0.466 0.000 2.393 68 D HA 0.045 4.684 4.640 -0.001 0.000 0.246 68 D C 0.798 177.277 176.300 0.298 0.000 1.275 68 D CA -0.106 54.110 54.000 0.361 0.000 0.979 68 D CB 0.473 41.371 40.800 0.163 0.000 1.101 68 D HN 0.575 nan 8.370 nan 0.000 0.505 69 T N -1.639 113.069 114.554 0.257 0.000 2.881 69 T HA -0.140 4.209 4.350 -0.001 0.000 0.270 69 T C 0.728 175.560 174.700 0.220 0.000 1.068 69 T CA 1.251 63.513 62.100 0.270 0.000 1.131 69 T CB -0.442 68.543 68.868 0.194 0.000 0.871 69 T HN 0.342 nan 8.240 nan 0.000 0.479 70 D N -0.375 120.094 120.400 0.115 0.000 2.340 70 D HA 0.256 4.896 4.640 -0.001 0.000 0.217 70 D C 1.463 177.649 176.300 -0.190 0.000 1.081 70 D CA 0.735 54.752 54.000 0.029 0.000 0.842 70 D CB 0.177 40.977 40.800 0.001 0.000 0.934 70 D HN 0.563 nan 8.370 nan 0.000 0.511 71 G N 0.854 109.502 108.800 -0.254 0.000 2.157 71 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.248 71 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.248 71 G C 0.291 175.029 174.900 -0.270 0.000 0.979 71 G CA -0.208 44.497 45.100 -0.659 0.000 0.650 71 G HN 0.320 nan 8.290 nan 0.000 0.529 72 L N 1.238 122.417 121.223 -0.073 0.000 2.305 72 L HA 0.506 4.845 4.340 -0.001 0.000 0.281 72 L C 0.829 177.800 176.870 0.169 0.000 1.085 72 L CA -0.955 53.895 54.840 0.017 0.000 0.813 72 L CB 1.558 43.632 42.059 0.024 0.000 1.157 72 L HN -0.055 nan 8.230 nan 0.000 0.436 73 V N 4.296 124.291 119.914 0.135 0.000 2.530 73 V HA 0.252 4.371 4.120 -0.001 0.000 0.282 73 V C -0.358 175.868 176.094 0.220 0.000 1.048 73 V CA -0.220 62.176 62.300 0.160 0.000 0.997 73 V CB 0.582 32.453 31.823 0.080 0.000 0.987 73 V HN 0.647 nan 8.190 nan 0.000 0.477 74 Y N 1.926 122.272 120.300 0.077 0.000 2.689 74 Y HA 0.860 5.410 4.550 -0.001 0.000 0.333 74 Y C 0.087 176.037 175.900 0.083 0.000 1.190 74 Y CA -1.492 56.645 58.100 0.062 0.000 1.063 74 Y CB 1.435 39.926 38.460 0.052 0.000 1.294 74 Y HN 0.635 nan 8.280 nan 0.000 0.466 75 G N 0.851 109.748 108.800 0.163 0.000 2.319 75 G HA2 0.440 4.399 3.960 -0.001 0.000 0.308 75 G HA3 0.440 4.399 3.960 -0.001 0.000 0.308 75 G C -1.148 173.872 174.900 0.200 0.000 1.117 75 G CA -0.590 44.563 45.100 0.088 0.000 0.903 75 G HN 0.668 nan 8.290 nan 0.000 0.436 76 S N 1.418 117.182 115.700 0.106 0.000 2.480 76 S HA 0.477 4.946 4.470 -0.001 0.000 0.286 76 S C 1.470 176.188 174.600 0.197 0.000 1.180 76 S CA 0.372 58.700 58.200 0.212 0.000 1.075 76 S CB 1.378 64.663 63.200 0.142 0.000 0.996 76 S HN 0.887 nan 8.310 nan 0.000 0.487 77 Q N 2.460 122.358 119.800 0.164 0.000 2.119 77 Q HA 0.048 4.388 4.340 -0.001 0.000 0.201 77 Q C 1.177 177.267 176.000 0.150 0.000 0.972 77 Q CA 1.761 57.647 55.803 0.137 0.000 0.847 77 Q CB -1.015 27.777 28.738 0.090 0.000 0.903 77 Q HN 0.929 nan 8.270 nan 0.000 0.433 78 T N -2.653 111.942 114.554 0.068 0.000 2.908 78 T HA 0.647 4.996 4.350 -0.001 0.000 0.290 78 T C -3.129 171.377 174.700 -0.324 0.000 1.034 78 T CA -2.379 59.680 62.100 -0.068 0.000 1.010 78 T CB 2.374 71.211 68.868 -0.051 0.000 1.068 78 T HN 0.115 nan 8.240 nan 0.000 0.481 79 P HA 0.388 nan 4.420 nan 0.000 0.280 79 P C -1.044 176.028 177.300 -0.380 0.000 1.244 79 P CA -0.264 62.253 63.100 -0.972 0.000 0.784 79 P CB 0.517 31.356 31.700 -1.436 0.000 0.913 80 N N -0.655 117.911 118.700 -0.224 0.000 3.204 80 N HA 0.376 5.116 4.740 -0.001 0.000 0.285 80 N C 1.070 176.588 175.510 0.014 0.000 1.536 80 N CA -0.598 52.418 53.050 -0.056 0.000 0.832 80 N CB -0.503 37.972 38.487 -0.020 0.000 1.645 80 N HN 0.141 nan 8.380 nan 0.000 0.586 81 E N -0.344 119.859 120.200 0.006 0.000 2.209 81 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 81 E C 1.062 177.637 176.600 -0.041 0.000 0.993 81 E CA 1.816 58.205 56.400 -0.018 0.000 0.819 81 E CB -1.049 28.624 29.700 -0.046 0.000 0.745 81 E HN 0.738 nan 8.360 nan 0.000 0.477 82 E N -0.999 119.200 120.200 -0.003 0.000 2.427 82 E HA -0.003 4.347 4.350 -0.001 0.000 0.196 82 E C 1.759 178.310 176.600 -0.081 0.000 1.028 82 E CA 0.601 57.001 56.400 -0.001 0.000 0.864 82 E CB -0.165 29.627 29.700 0.153 0.000 0.813 82 E HN 0.667 nan 8.360 nan 0.000 0.514 83 C N 0.597 119.891 119.300 -0.010 0.000 2.673 83 C HA 0.200 4.659 4.460 -0.001 0.000 0.264 83 C C 1.034 176.184 174.990 0.266 0.000 1.304 83 C CA -0.493 58.600 59.018 0.125 0.000 1.727 83 C CB -0.641 27.117 27.740 0.030 0.000 1.932 83 C HN 0.244 nan 8.230 nan 0.000 0.563 84 L N 1.187 122.434 121.223 0.039 0.000 2.331 84 L HA 0.414 4.753 4.340 -0.001 0.000 0.278 84 L C -0.675 176.037 176.870 -0.264 0.000 1.106 84 L CA 0.283 55.111 54.840 -0.019 0.000 0.824 84 L CB 0.401 42.404 42.059 -0.092 0.000 1.142 84 L HN 0.140 nan 8.230 nan 0.000 0.443 85 F N 2.888 122.875 119.950 0.062 0.000 2.551 85 F HA 0.457 4.984 4.527 -0.001 0.000 0.316 85 F C -0.144 175.709 175.800 0.089 0.000 1.089 85 F CA -0.676 57.380 58.000 0.094 0.000 0.915 85 F CB 1.769 40.870 39.000 0.168 0.000 1.186 85 F HN 0.163 nan 8.300 nan 0.000 0.456 86 L N 2.662 124.019 121.223 0.224 0.000 2.295 86 L HA 0.301 4.641 4.340 -0.001 0.000 0.288 86 L C 0.131 177.071 176.870 0.116 0.000 1.079 86 L CA -0.235 54.688 54.840 0.137 0.000 0.830 86 L CB 0.675 42.778 42.059 0.073 0.000 1.200 86 L HN 0.631 nan 8.230 nan 0.000 0.438 87 E N 5.314 125.565 120.200 0.086 0.000 2.105 87 E HA 0.237 4.586 4.350 -0.001 0.000 0.285 87 E C -0.728 175.796 176.600 -0.126 0.000 1.055 87 E CA -0.575 55.767 56.400 -0.097 0.000 0.843 87 E CB 0.567 30.329 29.700 0.104 0.000 1.067 87 E HN 0.444 nan 8.360 nan 0.000 0.398 88 R N 3.281 123.678 120.500 -0.171 0.000 2.854 88 R HA 0.382 4.722 4.340 -0.001 0.000 0.271 88 R C -0.706 175.565 176.300 -0.048 0.000 0.994 88 R CA -1.157 54.900 56.100 -0.073 0.000 0.945 88 R CB 1.239 31.566 30.300 0.046 0.000 1.194 88 R HN 0.508 nan 8.270 nan 0.000 0.476 89 L N 1.269 122.480 121.223 -0.021 0.000 2.371 89 L HA 0.307 4.646 4.340 -0.001 0.000 0.272 89 L C -0.333 176.576 176.870 0.066 0.000 1.124 89 L CA 0.309 55.154 54.840 0.009 0.000 0.816 89 L CB 0.676 42.721 42.059 -0.025 0.000 1.129 89 L HN 0.549 nan 8.230 nan 0.000 0.448 90 E N 2.447 122.709 120.200 0.104 0.000 2.314 90 E HA 0.317 4.666 4.350 -0.001 0.000 0.272 90 E C -0.736 175.943 176.600 0.132 0.000 0.884 90 E CA -0.296 56.189 56.400 0.142 0.000 0.753 90 E CB 1.215 31.030 29.700 0.192 0.000 1.213 90 E HN 0.601 nan 8.360 nan 0.000 0.432 91 E N 2.706 122.953 120.200 0.078 0.000 2.539 91 E HA -0.371 3.978 4.350 -0.001 0.000 0.253 91 E C -0.286 176.210 176.600 -0.174 0.000 1.145 91 E CA 0.824 57.249 56.400 0.042 0.000 0.738 91 E CB -1.448 28.359 29.700 0.178 0.000 1.308 91 E HN 0.808 nan 8.360 nan 0.000 0.409 92 N N -2.844 115.709 118.700 -0.244 0.000 2.961 92 N HA -0.283 4.457 4.740 -0.001 0.000 0.223 92 N C 0.475 175.577 175.510 -0.680 0.000 0.866 92 N CA 2.174 54.918 53.050 -0.510 0.000 1.030 92 N CB -0.956 37.120 38.487 -0.686 0.000 1.037 92 N HN 0.639 nan 8.380 nan 0.000 0.608 93 H N -3.836 115.196 119.070 -0.065 0.000 3.794 93 H HA 0.319 4.874 4.556 -0.000 0.000 0.258 93 H C -0.376 174.790 175.328 -0.271 0.000 1.120 93 H CA -0.287 55.637 56.048 -0.208 0.000 1.166 93 H CB 0.402 29.951 29.762 -0.355 0.000 1.517 93 H HN 0.111 nan 8.280 nan 0.000 0.615 94 Y N 1.099 121.475 120.300 0.128 0.000 2.480 94 Y HA 0.355 4.904 4.550 -0.001 0.000 0.323 94 Y C 0.197 176.149 175.900 0.086 0.000 1.267 94 Y CA -1.090 57.084 58.100 0.122 0.000 1.336 94 Y CB 0.705 39.230 38.460 0.109 0.000 1.361 94 Y HN 0.009 nan 8.280 nan 0.000 0.518 95 N N -0.213 118.682 118.700 0.325 0.000 2.362 95 N HA 0.454 5.193 4.740 -0.001 0.000 0.298 95 N C -1.045 174.509 175.510 0.072 0.000 1.048 95 N CA -0.654 52.460 53.050 0.106 0.000 0.858 95 N CB 1.582 40.122 38.487 0.089 0.000 1.218 95 N HN 0.619 nan 8.380 nan 0.000 0.488 96 T N -1.445 113.022 114.554 -0.146 0.000 2.908 96 T HA 0.596 4.945 4.350 -0.001 0.000 0.290 96 T C -1.135 173.320 174.700 -0.408 0.000 1.034 96 T CA -0.602 61.491 62.100 -0.011 0.000 1.010 96 T CB 0.861 69.875 68.868 0.244 0.000 1.068 96 T HN 0.262 nan 8.240 nan 0.000 0.481 97 Y N 0.978 121.420 120.300 0.238 0.000 2.376 97 Y HA 0.548 5.098 4.550 -0.001 0.000 0.326 97 Y C -0.083 175.988 175.900 0.285 0.000 0.970 97 Y CA -1.213 56.980 58.100 0.155 0.000 1.248 97 Y CB 0.997 39.339 38.460 -0.196 0.000 1.117 97 Y HN 0.573 nan 8.280 nan 0.000 0.476 98 I N 2.256 122.968 120.570 0.238 0.000 2.353 98 I HA 0.215 4.385 4.170 -0.001 0.000 0.293 98 I C 0.441 176.606 176.117 0.082 0.000 0.992 98 I CA -0.774 60.493 61.300 -0.055 0.000 1.268 98 I CB 1.555 39.356 38.000 -0.332 0.000 1.387 98 I HN 0.516 nan 8.210 nan 0.000 0.478 99 S N 6.062 121.765 115.700 0.006 0.000 2.515 99 S HA 0.002 4.471 4.470 -0.001 0.000 0.285 99 S C 1.173 175.655 174.600 -0.197 0.000 1.265 99 S CA -0.165 57.903 58.200 -0.220 0.000 1.079 99 S CB 0.459 63.684 63.200 0.040 0.000 0.877 99 S HN 0.772 nan 8.310 nan 0.000 0.493 100 K N 4.398 124.635 120.400 -0.273 0.000 2.026 100 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 100 K C 2.090 178.558 176.600 -0.220 0.000 1.048 100 K CA 1.746 57.920 56.287 -0.188 0.000 0.929 100 K CB -0.282 32.122 32.500 -0.161 0.000 0.713 100 K HN 0.740 nan 8.250 nan 0.000 0.439 101 K N -0.215 120.015 120.400 -0.284 0.000 2.103 101 K HA -0.169 4.150 4.320 -0.001 0.000 0.207 101 K C 0.992 177.206 176.600 -0.643 0.000 1.048 101 K CA 1.589 57.615 56.287 -0.434 0.000 0.930 101 K CB 0.000 32.208 32.500 -0.488 0.000 0.716 101 K HN 0.351 nan 8.250 nan 0.000 0.444 102 H N -0.923 118.005 119.070 -0.237 0.000 2.487 102 H HA 0.279 4.834 4.556 -0.001 0.000 0.290 102 H C 1.177 176.286 175.328 -0.364 0.000 1.081 102 H CA 0.415 56.217 56.048 -0.410 0.000 1.116 102 H CB 0.717 30.130 29.762 -0.582 0.000 1.560 102 H HN 0.313 nan 8.280 nan 0.000 0.548 103 A N 1.683 124.389 122.820 -0.190 0.000 1.948 103 A HA -0.222 4.098 4.320 -0.001 0.000 0.220 103 A C 2.336 179.837 177.584 -0.138 0.000 1.177 103 A CA 1.820 53.764 52.037 -0.155 0.000 0.636 103 A CB -0.070 18.859 19.000 -0.118 0.000 0.815 103 A HN 0.444 nan 8.150 nan 0.000 0.449 104 E N 0.715 120.825 120.200 -0.150 0.000 2.268 104 E HA -0.171 4.178 4.350 -0.001 0.000 0.195 104 E C 1.173 177.706 176.600 -0.112 0.000 0.995 104 E CA 1.415 57.750 56.400 -0.108 0.000 0.836 104 E CB -0.389 29.248 29.700 -0.106 0.000 0.763 104 E HN 0.686 nan 8.360 nan 0.000 0.491 105 K N 0.591 120.856 120.400 -0.224 0.000 2.404 105 K HA 0.134 4.454 4.320 -0.001 0.000 0.194 105 K C -0.225 176.365 176.600 -0.016 0.000 1.023 105 K CA 0.059 56.214 56.287 -0.221 0.000 1.094 105 K CB -0.095 32.007 32.500 -0.665 0.000 0.841 105 K HN 0.139 nan 8.250 nan 0.000 0.523 106 N N 0.815 119.492 118.700 -0.039 0.000 2.727 106 N HA -0.156 4.583 4.740 -0.001 0.000 0.251 106 N C -1.373 174.236 175.510 0.164 0.000 1.040 106 N CA 0.040 53.076 53.050 -0.023 0.000 0.712 106 N CB -0.534 38.060 38.487 0.179 0.000 0.912 106 N HN 0.208 nan 8.380 nan 0.000 0.545 107 W N 0.955 122.164 121.300 -0.152 0.000 2.331 107 W HA 0.491 5.151 4.660 -0.001 0.000 0.306 107 W C 0.272 176.723 176.519 -0.113 0.000 1.162 107 W CA -0.194 57.134 57.345 -0.028 0.000 1.232 107 W CB -0.072 29.385 29.460 -0.005 0.000 1.235 107 W HN 0.014 nan 8.180 nan 0.000 0.479 108 F N 2.461 122.532 119.950 0.201 0.000 2.613 108 F HA 0.503 5.029 4.527 -0.001 0.000 0.342 108 F C -0.067 175.840 175.800 0.179 0.000 1.066 108 F CA -1.517 56.589 58.000 0.177 0.000 1.002 108 F CB 0.601 39.643 39.000 0.070 0.000 1.319 108 F HN -0.074 nan 8.300 nan 0.000 0.495 109 L N 1.200 122.696 121.223 0.455 0.000 2.305 109 L HA 0.819 5.158 4.340 -0.001 0.000 0.281 109 L C -0.255 176.825 176.870 0.350 0.000 1.085 109 L CA 0.251 55.248 54.840 0.261 0.000 0.813 109 L CB 0.540 42.589 42.059 -0.018 0.000 1.157 109 L HN 0.630 nan 8.230 nan 0.000 0.436 110 G N 5.326 114.275 108.800 0.250 0.000 2.703 110 G HA2 0.555 4.515 3.960 -0.001 0.000 0.294 110 G HA3 0.555 4.515 3.960 -0.001 0.000 0.294 110 G C -1.781 173.153 174.900 0.058 0.000 1.451 110 G CA -0.662 44.542 45.100 0.173 0.000 0.869 110 G HN 0.634 nan 8.290 nan 0.000 0.516 111 I N 1.134 121.667 120.570 -0.061 0.000 2.466 111 I HA 0.330 4.499 4.170 -0.001 0.000 0.289 111 I C 0.265 176.269 176.117 -0.187 0.000 1.026 111 I CA -0.897 60.325 61.300 -0.129 0.000 1.078 111 I CB 2.321 40.237 38.000 -0.141 0.000 1.249 111 I HN 0.302 nan 8.210 nan 0.000 0.429 112 K N 4.390 124.684 120.400 -0.178 0.000 2.187 112 K HA 0.166 4.486 4.320 -0.001 0.000 0.247 112 K C 0.797 177.313 176.600 -0.141 0.000 1.019 112 K CA -0.375 55.822 56.287 -0.151 0.000 0.893 112 K CB 0.839 33.266 32.500 -0.123 0.000 1.025 112 K HN 0.480 nan 8.250 nan 0.000 0.500 113 K N 1.047 121.404 120.400 -0.071 0.000 2.209 113 K HA -0.150 4.170 4.320 -0.001 0.000 0.204 113 K C 1.230 177.891 176.600 0.101 0.000 1.048 113 K CA 1.519 57.817 56.287 0.019 0.000 0.940 113 K CB -0.182 32.313 32.500 -0.008 0.000 0.729 113 K HN 0.525 nan 8.250 nan 0.000 0.451 114 N N -0.186 118.502 118.700 -0.020 0.000 2.461 114 N HA -0.006 4.733 4.740 -0.001 0.000 0.188 114 N C 0.930 176.368 175.510 -0.120 0.000 1.134 114 N CA 0.895 53.937 53.050 -0.013 0.000 0.878 114 N CB 0.467 38.938 38.487 -0.028 0.000 0.972 114 N HN 0.210 nan 8.380 nan 0.000 0.456 115 G N -0.592 107.912 108.800 -0.493 0.000 2.176 115 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.253 115 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.253 115 G C -0.030 174.641 174.900 -0.381 0.000 0.979 115 G CA 0.361 44.935 45.100 -0.877 0.000 0.641 115 G HN 0.865 nan 8.290 nan 0.000 0.530 116 S N -0.312 115.246 115.700 -0.237 0.000 2.562 116 S HA 0.724 5.194 4.470 -0.001 0.000 0.275 116 S C 0.375 174.900 174.600 -0.125 0.000 1.281 116 S CA -0.356 57.763 58.200 -0.136 0.000 1.045 116 S CB 2.542 65.689 63.200 -0.090 0.000 0.962 116 S HN 0.959 nan 8.310 nan 0.000 0.503 117 V N 3.448 123.315 119.914 -0.078 0.000 2.686 117 V HA 0.237 4.356 4.120 -0.001 0.000 0.295 117 V C 0.656 176.717 176.094 -0.056 0.000 1.055 117 V CA -0.429 61.840 62.300 -0.051 0.000 1.050 117 V CB 0.636 32.449 31.823 -0.017 0.000 0.984 117 V HN 0.878 nan 8.190 nan 0.000 0.482 118 K N 2.945 123.313 120.400 -0.054 0.000 2.118 118 K HA 0.454 4.773 4.320 -0.001 0.000 0.264 118 K C 0.010 176.553 176.600 -0.095 0.000 1.000 118 K CA -0.678 55.563 56.287 -0.078 0.000 0.929 118 K CB 1.072 33.519 32.500 -0.088 0.000 1.021 118 K HN 0.517 nan 8.250 nan 0.000 0.463 119 R N 0.480 120.895 120.500 -0.142 0.000 2.441 119 R HA 0.049 4.388 4.340 -0.001 0.000 0.284 119 R C 1.328 177.413 176.300 -0.357 0.000 1.070 119 R CA 0.242 56.204 56.100 -0.230 0.000 1.047 119 R CB 0.712 30.875 30.300 -0.229 0.000 1.016 119 R HN 0.889 nan 8.270 nan 0.000 0.477 120 G N 4.698 113.138 108.800 -0.601 0.000 2.703 120 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.222 120 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.222 120 G C -1.034 173.292 174.900 -0.957 0.000 1.183 120 G CA 0.652 45.171 45.100 -0.968 0.000 0.775 120 G HN 0.605 nan 8.290 nan 0.000 0.615 121 P HA -0.022 nan 4.420 nan 0.000 0.225 121 P C 1.642 178.895 177.300 -0.077 0.000 1.148 121 P CA 0.744 63.665 63.100 -0.298 0.000 0.779 121 P CB 0.059 31.679 31.700 -0.134 0.000 0.780 122 R N -0.497 119.916 120.500 -0.146 0.000 2.275 122 R HA 0.088 4.428 4.340 -0.001 0.000 0.199 122 R C 1.175 177.410 176.300 -0.109 0.000 0.989 122 R CA 0.635 56.690 56.100 -0.076 0.000 1.016 122 R CB -1.091 29.149 30.300 -0.100 0.000 0.918 122 R HN 0.323 nan 8.270 nan 0.000 0.473 123 T N -0.117 114.386 114.554 -0.085 0.000 2.902 123 T HA 0.409 4.759 4.350 -0.001 0.000 0.280 123 T C 0.050 174.736 174.700 -0.024 0.000 0.992 123 T CA -0.565 61.455 62.100 -0.133 0.000 1.015 123 T CB 1.510 70.412 68.868 0.057 0.000 1.044 123 T HN 0.452 nan 8.240 nan 0.000 0.520 124 H N -1.174 117.881 119.070 -0.025 0.000 3.005 124 H HA 0.193 4.748 4.556 -0.001 0.000 0.311 124 H C -1.726 173.465 175.328 -0.229 0.000 1.366 124 H CA -1.023 55.035 56.048 0.018 0.000 1.210 124 H CB -0.141 29.686 29.762 0.108 0.000 1.894 124 H HN 0.546 nan 8.280 nan 0.000 0.520 125 Y N 0.678 121.063 120.300 0.143 0.000 2.702 125 Y HA 0.244 4.794 4.550 -0.001 0.000 0.336 125 Y C 1.829 177.773 175.900 0.074 0.000 1.235 125 Y CA 2.806 60.909 58.100 0.005 0.000 1.492 125 Y CB 0.361 38.916 38.460 0.158 0.000 1.308 125 Y HN 1.065 nan 8.280 nan 0.000 0.589 126 G N 1.440 110.343 108.800 0.173 0.000 2.234 126 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.235 126 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.235 126 G C 0.153 175.076 174.900 0.039 0.000 0.997 126 G CA -0.140 45.029 45.100 0.115 0.000 0.623 126 G HN 0.555 nan 8.290 nan 0.000 0.514 127 Q N 0.045 119.816 119.800 -0.049 0.000 2.368 127 Q HA 0.501 4.841 4.340 -0.001 0.000 0.237 127 Q C 0.996 176.880 176.000 -0.193 0.000 0.987 127 Q CA -0.466 55.246 55.803 -0.152 0.000 0.896 127 Q CB 0.764 29.304 28.738 -0.330 0.000 1.241 127 Q HN 0.017 nan 8.270 nan 0.000 0.485 128 K N 0.774 121.058 120.400 -0.193 0.000 2.243 128 K HA 0.023 4.342 4.320 -0.001 0.000 0.201 128 K C 1.684 178.090 176.600 -0.323 0.000 1.051 128 K CA 0.850 56.991 56.287 -0.244 0.000 0.970 128 K CB -0.274 32.108 32.500 -0.198 0.000 0.755 128 K HN 0.674 nan 8.250 nan 0.000 0.465 129 A N 1.827 124.474 122.820 -0.289 0.000 2.024 129 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 129 A C 1.976 179.361 177.584 -0.332 0.000 1.164 129 A CA 1.282 53.135 52.037 -0.307 0.000 0.643 129 A CB -0.744 18.118 19.000 -0.231 0.000 0.806 129 A HN 0.446 nan 8.150 nan 0.000 0.451 130 I N -3.047 117.349 120.570 -0.291 0.000 3.684 130 I HA 0.259 4.429 4.170 -0.001 0.000 0.304 130 I C -0.230 175.847 176.117 -0.066 0.000 1.278 130 I CA -0.118 61.102 61.300 -0.133 0.000 1.272 130 I CB -0.151 37.630 38.000 -0.364 0.000 1.029 130 I HN 0.006 nan 8.210 nan 0.000 0.458 131 L N 2.160 123.172 121.223 -0.352 0.000 2.278 131 L HA 0.448 4.788 4.340 -0.001 0.000 0.287 131 L C -0.916 175.667 176.870 -0.478 0.000 1.072 131 L CA -0.170 54.444 54.840 -0.376 0.000 0.819 131 L CB 0.351 41.936 42.059 -0.791 0.000 1.176 131 L HN 0.005 nan 8.230 nan 0.000 0.435 132 F N 3.339 123.334 119.950 0.075 0.000 2.579 132 F HA 0.577 5.104 4.527 -0.001 0.000 0.324 132 F C -0.319 175.721 175.800 0.400 0.000 1.058 132 F CA -0.862 57.259 58.000 0.202 0.000 0.944 132 F CB 1.813 40.961 39.000 0.246 0.000 1.245 132 F HN 0.136 nan 8.300 nan 0.000 0.477 133 L N 4.381 125.959 121.223 0.591 0.000 2.343 133 L HA 0.546 4.885 4.340 -0.001 0.000 0.278 133 L C -2.508 174.602 176.870 0.399 0.000 0.996 133 L CA -2.579 52.542 54.840 0.469 0.000 0.831 133 L CB 1.546 43.879 42.059 0.457 0.000 1.232 133 L HN 0.211 nan 8.230 nan 0.000 0.413 134 P HA 0.309 nan 4.420 nan 0.000 0.287 134 P C -0.959 176.460 177.300 0.199 0.000 1.307 134 P CA -0.132 63.124 63.100 0.260 0.000 0.777 134 P CB 0.562 32.387 31.700 0.208 0.000 0.883 135 L N 5.793 127.148 121.223 0.221 0.000 2.334 135 L HA 0.561 4.900 4.340 -0.001 0.000 0.272 135 L C -2.108 174.831 176.870 0.115 0.000 1.020 135 L CA -2.902 52.031 54.840 0.155 0.000 0.812 135 L CB 1.240 43.407 42.059 0.180 0.000 1.264 135 L HN 0.123 nan 8.230 nan 0.000 0.439 136 P HA 0.081 nan 4.420 nan 0.000 0.269 136 P C -0.217 177.096 177.300 0.021 0.000 1.209 136 P CA -0.184 62.939 63.100 0.038 0.000 0.776 136 P CB 0.741 32.452 31.700 0.018 0.000 0.876 137 V N 0.000 119.917 119.914 0.005 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.282 62.300 -0.030 0.000 1.235 137 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556