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 3fjk_1_D DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLCMDTD 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 0.000 175.823 175.800 0.038 0.000 0.967 1 F CA 0.000 58.024 58.000 0.040 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.102 121.829 118.700 0.044 0.000 2.458 2 N HA 0.479 5.221 4.740 0.002 0.000 0.270 2 N C -0.559 174.899 175.510 -0.086 0.000 1.102 2 N CA 0.136 53.195 53.050 0.015 0.000 0.967 2 N CB 1.641 40.148 38.487 0.033 0.000 1.078 2 N HN 0.299 nan 8.380 nan 0.000 0.471 3 L N 3.508 124.674 121.223 -0.096 0.000 2.334 3 L HA 0.584 4.925 4.340 0.002 0.000 0.272 3 L C -1.911 174.916 176.870 -0.072 0.000 1.020 3 L CA -1.804 52.953 54.840 -0.138 0.000 0.812 3 L CB 1.674 43.637 42.059 -0.160 0.000 1.264 3 L HN 0.290 nan 8.230 nan 0.000 0.439 4 P HA 0.358 nan 4.420 nan 0.000 0.281 4 P C -2.700 174.565 177.300 -0.058 0.000 1.264 4 P CA -1.395 61.671 63.100 -0.056 0.000 0.824 4 P CB 0.299 31.968 31.700 -0.053 0.000 1.092 5 P HA 0.467 nan 4.420 nan 0.000 0.276 5 P C 0.059 177.311 177.300 -0.081 0.000 1.261 5 P CA 0.224 63.289 63.100 -0.057 0.000 0.800 5 P CB 0.454 32.129 31.700 -0.041 0.000 1.066 6 G N 0.611 109.352 108.800 -0.099 0.000 2.423 6 G HA2 0.152 4.113 3.960 0.002 0.000 0.684 6 G HA3 0.152 4.113 3.960 0.002 0.000 0.684 6 G C -1.323 173.431 174.900 -0.244 0.000 1.309 6 G CA -0.361 44.658 45.100 -0.135 0.000 0.950 6 G HN 0.978 nan 8.290 nan 0.000 0.587 7 N N -2.669 115.856 118.700 -0.292 0.000 3.229 7 N HA 0.711 5.452 4.740 0.002 0.000 0.315 7 N C -0.418 174.785 175.510 -0.513 0.000 1.520 7 N CA -0.944 51.848 53.050 -0.431 0.000 0.769 7 N CB 0.705 39.083 38.487 -0.181 0.000 1.766 7 N HN 0.494 nan 8.380 nan 0.000 0.618 8 Y N -0.965 119.356 120.300 0.036 0.000 2.660 8 Y HA 0.441 4.992 4.550 0.002 0.000 0.254 8 Y C 0.966 176.882 175.900 0.027 0.000 1.176 8 Y CA -0.641 57.481 58.100 0.036 0.000 1.195 8 Y CB 0.152 38.642 38.460 0.049 0.000 1.190 8 Y HN 0.454 nan 8.280 nan 0.000 0.535 9 K N 0.413 120.865 120.400 0.087 0.000 2.063 9 K HA -0.077 4.244 4.320 0.002 0.000 0.208 9 K C 0.352 176.985 176.600 0.056 0.000 1.048 9 K CA 1.165 57.491 56.287 0.064 0.000 0.928 9 K CB 0.083 32.599 32.500 0.027 0.000 0.713 9 K HN -0.061 nan 8.250 nan 0.000 0.442 10 K N 0.468 120.897 120.400 0.048 0.000 2.328 10 K HA 0.344 4.666 4.320 0.002 0.000 0.246 10 K C -2.581 174.044 176.600 0.042 0.000 0.955 10 K CA -2.641 53.667 56.287 0.035 0.000 0.817 10 K CB 1.316 33.825 32.500 0.017 0.000 1.208 10 K HN -0.166 nan 8.250 nan 0.000 0.432 11 P HA 0.070 nan 4.420 nan 0.000 0.273 11 P C -0.503 176.810 177.300 0.022 0.000 1.258 11 P CA 0.003 63.113 63.100 0.015 0.000 0.802 11 P CB 0.712 32.404 31.700 -0.013 0.000 1.040 12 K N -0.955 119.458 120.400 0.021 0.000 2.507 12 K HA 0.556 4.877 4.320 0.002 0.000 0.284 12 K C -0.737 175.889 176.600 0.044 0.000 1.038 12 K CA -0.798 55.514 56.287 0.042 0.000 0.903 12 K CB 1.143 33.689 32.500 0.076 0.000 1.531 12 K HN 0.377 nan 8.250 nan 0.000 0.430 13 L N 1.888 123.173 121.223 0.103 0.000 2.341 13 L HA 0.512 4.854 4.340 0.002 0.000 0.278 13 L C -0.445 176.631 176.870 0.343 0.000 1.005 13 L CA -0.896 54.056 54.840 0.187 0.000 0.818 13 L CB 1.361 43.481 42.059 0.102 0.000 1.259 13 L HN 0.288 nan 8.230 nan 0.000 0.418 14 L N 3.889 125.330 121.223 0.362 0.000 2.287 14 L HA 0.332 4.673 4.340 0.002 0.000 0.280 14 L C -0.831 176.361 176.870 0.537 0.000 1.055 14 L CA -0.454 54.603 54.840 0.361 0.000 0.863 14 L CB 0.536 42.620 42.059 0.042 0.000 1.245 14 L HN 0.469 nan 8.230 nan 0.000 0.432 15 Y N 3.734 124.224 120.300 0.317 0.000 2.323 15 Y HA 0.381 4.932 4.550 0.002 0.000 0.331 15 Y C -0.308 175.580 175.900 -0.019 0.000 1.092 15 Y CA -0.671 57.400 58.100 -0.048 0.000 1.150 15 Y CB 1.431 39.777 38.460 -0.191 0.000 1.200 15 Y HN 0.553 nan 8.280 nan 0.000 0.472 16 C N 5.618 124.363 119.300 -0.925 0.000 2.340 16 C HA 0.421 4.883 4.460 0.002 0.000 0.323 16 C C 1.024 175.358 174.990 -1.093 0.000 1.260 16 C CA -0.280 58.168 59.018 -0.949 0.000 1.464 16 C CB 0.211 27.413 27.740 -0.897 0.000 2.156 16 C HN 1.047 nan 8.230 nan 0.000 0.476 17 S N 3.275 118.508 115.700 -0.778 0.000 2.453 17 S HA -0.120 4.351 4.470 0.002 0.000 0.231 17 S C 1.869 176.282 174.600 -0.311 0.000 1.005 17 S CA 1.325 59.248 58.200 -0.461 0.000 0.949 17 S CB -0.374 62.746 63.200 -0.132 0.000 0.774 17 S HN 0.923 nan 8.310 nan 0.000 0.510 18 N N 1.648 120.144 118.700 -0.340 0.000 2.096 18 N HA -0.132 4.609 4.740 0.002 0.000 0.195 18 N C 1.169 176.601 175.510 -0.131 0.000 1.017 18 N CA 1.823 54.735 53.050 -0.230 0.000 0.870 18 N CB -0.335 37.997 38.487 -0.260 0.000 1.024 18 N HN 0.417 nan 8.380 nan 0.000 0.434 19 G N -3.276 105.471 108.800 -0.088 0.000 4.000 19 G HA2 0.374 4.335 3.960 0.002 0.000 0.260 19 G HA3 0.374 4.335 3.960 0.002 0.000 0.260 19 G C 0.368 175.153 174.900 -0.192 0.000 1.047 19 G CA 0.201 45.315 45.100 0.023 0.000 0.860 19 G HN 0.574 nan 8.290 nan 0.000 0.464 20 G N 0.527 109.155 108.800 -0.287 0.000 2.298 20 G HA2 -0.214 3.747 3.960 0.002 0.000 0.287 20 G HA3 -0.214 3.747 3.960 0.002 0.000 0.287 20 G C -0.079 174.551 174.900 -0.449 0.000 1.075 20 G CA 0.406 45.305 45.100 -0.334 0.000 0.960 20 G HN 0.771 nan 8.290 nan 0.000 0.502 21 H N -1.661 117.160 119.070 -0.414 0.000 2.676 21 H HA 0.774 5.331 4.556 0.002 0.000 0.352 21 H C -0.548 174.554 175.328 -0.376 0.000 1.193 21 H CA -0.955 54.946 56.048 -0.245 0.000 1.243 21 H CB 1.013 30.706 29.762 -0.115 0.000 1.751 21 H HN 0.112 nan 8.280 nan 0.000 0.567 22 F N 1.090 121.201 119.950 0.269 0.000 2.449 22 F HA 0.209 4.737 4.527 0.002 0.000 0.342 22 F C -0.333 175.575 175.800 0.181 0.000 1.127 22 F CA -0.934 57.210 58.000 0.239 0.000 0.975 22 F CB 1.027 40.146 39.000 0.198 0.000 1.146 22 F HN 0.257 nan 8.300 nan 0.000 0.444 23 L N 4.959 126.372 121.223 0.317 0.000 2.559 23 L HA 0.129 4.470 4.340 0.002 0.000 0.282 23 L C 0.046 176.999 176.870 0.137 0.000 1.232 23 L CA 0.670 55.615 54.840 0.174 0.000 0.885 23 L CB 0.052 42.130 42.059 0.032 0.000 1.131 23 L HN 0.749 nan 8.230 nan 0.000 0.498 24 R N 5.041 125.595 120.500 0.089 0.000 2.686 24 R HA 0.627 4.968 4.340 0.002 0.000 0.283 24 R C -1.471 174.849 176.300 0.033 0.000 0.978 24 R CA -0.726 55.423 56.100 0.083 0.000 0.897 24 R CB 1.141 31.511 30.300 0.115 0.000 1.192 24 R HN 0.731 nan 8.270 nan 0.000 0.457 25 I N 6.209 126.801 120.570 0.036 0.000 2.464 25 I HA 0.219 4.390 4.170 0.002 0.000 0.277 25 I C 0.020 176.125 176.117 -0.019 0.000 1.040 25 I CA -0.612 60.691 61.300 0.004 0.000 1.153 25 I CB 1.251 39.246 38.000 -0.009 0.000 1.274 25 I HN 0.453 nan 8.210 nan 0.000 0.469 26 L N 6.691 127.863 121.223 -0.084 0.000 2.473 26 L HA 0.094 4.435 4.340 0.002 0.000 0.265 26 L C -1.190 175.546 176.870 -0.225 0.000 1.243 26 L CA -1.019 53.669 54.840 -0.252 0.000 0.822 26 L CB 0.139 42.096 42.059 -0.169 0.000 1.101 26 L HN 0.278 nan 8.230 nan 0.000 0.507 27 P HA -0.141 nan 4.420 nan 0.000 0.218 27 P C 0.480 177.746 177.300 -0.057 0.000 1.149 27 P CA 1.023 64.039 63.100 -0.139 0.000 0.817 27 P CB 0.014 31.637 31.700 -0.128 0.000 0.785 28 D N -1.638 118.725 120.400 -0.062 0.000 2.324 28 D HA 0.077 4.718 4.640 0.002 0.000 0.235 28 D C 1.388 177.693 176.300 0.008 0.000 1.095 28 D CA 0.507 54.495 54.000 -0.020 0.000 0.871 28 D CB -1.000 39.786 40.800 -0.022 0.000 0.906 28 D HN 0.228 nan 8.370 nan 0.000 0.522 29 G N -0.689 108.121 108.800 0.017 0.000 2.217 29 G HA2 -0.272 3.689 3.960 0.002 0.000 0.246 29 G HA3 -0.272 3.689 3.960 0.002 0.000 0.246 29 G C 0.511 175.452 174.900 0.068 0.000 0.990 29 G CA 0.217 45.357 45.100 0.068 0.000 0.627 29 G HN 0.468 nan 8.290 nan 0.000 0.522 30 T N 1.229 115.797 114.554 0.024 0.000 2.902 30 T HA 0.438 4.790 4.350 0.002 0.000 0.301 30 T C 0.285 174.993 174.700 0.014 0.000 1.012 30 T CA 0.480 62.591 62.100 0.019 0.000 1.151 30 T CB 1.935 70.798 68.868 -0.008 0.000 0.946 30 T HN 0.565 nan 8.240 nan 0.000 0.542 31 V N 5.325 125.254 119.914 0.025 0.000 2.448 31 V HA 0.586 4.707 4.120 0.002 0.000 0.295 31 V C -0.288 175.807 176.094 0.001 0.000 1.025 31 V CA -0.734 61.572 62.300 0.009 0.000 0.859 31 V CB 1.649 33.476 31.823 0.007 0.000 0.988 31 V HN 1.099 nan 8.190 nan 0.000 0.431 32 D N 3.274 123.675 120.400 0.001 0.000 3.103 32 D HA 0.624 5.266 4.640 0.002 0.000 0.337 32 D C -0.247 176.060 176.300 0.012 0.000 1.356 32 D CA -0.183 53.810 54.000 -0.011 0.000 0.951 32 D CB 1.416 42.205 40.800 -0.019 0.000 1.438 32 D HN 0.709 nan 8.370 nan 0.000 0.562 33 G N -1.667 107.124 108.800 -0.016 0.000 2.571 33 G HA2 0.558 4.519 3.960 0.002 0.000 0.304 33 G HA3 0.558 4.519 3.960 0.002 0.000 0.304 33 G C -1.353 173.641 174.900 0.158 0.000 1.314 33 G CA -0.509 44.626 45.100 0.059 0.000 0.975 33 G HN 0.522 nan 8.290 nan 0.000 0.485 34 T N -0.513 114.217 114.554 0.294 0.000 2.903 34 T HA 0.418 4.769 4.350 0.002 0.000 0.299 34 T C 0.853 175.761 174.700 0.346 0.000 1.093 34 T CA -0.695 61.595 62.100 0.317 0.000 1.002 34 T CB 1.584 70.581 68.868 0.215 0.000 1.127 34 T HN 0.396 nan 8.240 nan 0.000 0.488 35 R N 1.157 121.791 120.500 0.223 0.000 2.276 35 R HA 0.080 4.421 4.340 0.002 0.000 0.196 35 R C -0.076 176.372 176.300 0.247 0.000 0.961 35 R CA -0.004 56.192 56.100 0.161 0.000 1.024 35 R CB 0.013 30.306 30.300 -0.011 0.000 0.940 35 R HN 0.550 nan 8.270 nan 0.000 0.480 36 D N 1.669 122.188 120.400 0.197 0.000 2.346 36 D HA -0.043 4.598 4.640 0.002 0.000 0.267 36 D C 0.960 177.319 176.300 0.098 0.000 1.320 36 D CA 0.221 54.298 54.000 0.130 0.000 0.951 36 D CB 0.478 41.333 40.800 0.092 0.000 1.079 36 D HN -0.070 nan 8.370 nan 0.000 0.509 37 R N 2.014 122.548 120.500 0.057 0.000 2.241 37 R HA -0.110 4.231 4.340 0.002 0.000 0.224 37 R C 1.558 177.760 176.300 -0.163 0.000 1.101 37 R CA 1.203 57.208 56.100 -0.158 0.000 0.995 37 R CB 0.126 30.358 30.300 -0.112 0.000 0.870 37 R HN 0.464 nan 8.270 nan 0.000 0.463 38 S N -0.584 115.074 115.700 -0.069 0.000 2.593 38 S HA -0.036 4.436 4.470 0.002 0.000 0.217 38 S C 0.464 175.029 174.600 -0.058 0.000 0.966 38 S CA -0.375 57.786 58.200 -0.065 0.000 0.914 38 S CB 0.057 63.236 63.200 -0.034 0.000 0.776 38 S HN 0.192 nan 8.310 nan 0.000 0.523 39 D N 1.638 122.016 120.400 -0.036 0.000 2.488 39 D HA -0.009 4.632 4.640 0.002 0.000 0.238 39 D C 0.558 176.815 176.300 -0.072 0.000 1.138 39 D CA 0.256 54.253 54.000 -0.005 0.000 0.873 39 D CB 0.831 41.668 40.800 0.061 0.000 1.183 39 D HN 0.223 nan 8.370 nan 0.000 0.458 40 Q N 2.349 122.066 119.800 -0.137 0.000 2.425 40 Q HA -0.057 4.284 4.340 0.002 0.000 0.204 40 Q C 0.606 176.363 176.000 -0.404 0.000 0.933 40 Q CA 0.716 56.347 55.803 -0.288 0.000 0.939 40 Q CB -0.011 28.506 28.738 -0.368 0.000 1.044 40 Q HN 0.606 nan 8.270 nan 0.000 0.513 41 H N -0.365 118.694 119.070 -0.018 0.000 2.520 41 H HA 0.177 4.734 4.556 0.002 0.000 0.284 41 H C 1.606 176.926 175.328 -0.013 0.000 1.037 41 H CA -0.007 56.032 56.048 -0.015 0.000 1.168 41 H CB 0.180 29.940 29.762 -0.002 0.000 1.497 41 H HN 0.206 nan 8.280 nan 0.000 0.547 42 I N -2.275 118.318 120.570 0.039 0.000 3.968 42 I HA 0.171 4.342 4.170 0.002 0.000 0.328 42 I C -0.259 175.849 176.117 -0.015 0.000 1.290 42 I CA -0.231 61.093 61.300 0.039 0.000 1.163 42 I CB 0.287 38.310 38.000 0.038 0.000 1.024 42 I HN -0.117 nan 8.210 nan 0.000 0.413 43 Q N 2.997 122.765 119.800 -0.053 0.000 2.307 43 Q HA 0.557 4.899 4.340 0.002 0.000 0.261 43 Q C -0.956 175.012 176.000 -0.053 0.000 1.051 43 Q CA 0.569 56.335 55.803 -0.062 0.000 0.911 43 Q CB 1.221 29.912 28.738 -0.078 0.000 1.227 43 Q HN 0.453 nan 8.270 nan 0.000 0.418 44 L N 2.033 123.227 121.223 -0.047 0.000 2.346 44 L HA 0.504 4.845 4.340 0.002 0.000 0.276 44 L C -0.275 176.559 176.870 -0.060 0.000 1.006 44 L CA -1.234 53.562 54.840 -0.074 0.000 0.817 44 L CB 1.724 43.721 42.059 -0.103 0.000 1.272 44 L HN 0.399 nan 8.230 nan 0.000 0.421 45 Q N 2.890 122.642 119.800 -0.080 0.000 2.347 45 Q HA 0.541 4.882 4.340 0.002 0.000 0.262 45 Q C -1.450 174.518 176.000 -0.055 0.000 0.980 45 Q CA -0.302 55.472 55.803 -0.048 0.000 0.867 45 Q CB 1.374 30.076 28.738 -0.060 0.000 1.242 45 Q HN 0.438 nan 8.270 nan 0.000 0.453 46 L N 2.468 123.696 121.223 0.009 0.000 2.343 46 L HA 0.737 5.079 4.340 0.002 0.000 0.275 46 L C -0.201 176.612 176.870 -0.094 0.000 1.056 46 L CA 0.065 54.889 54.840 -0.025 0.000 0.804 46 L CB 1.853 43.951 42.059 0.065 0.000 1.203 46 L HN 0.864 nan 8.230 nan 0.000 0.440 47 S N 0.390 115.946 115.700 -0.240 0.000 2.579 47 S HA 0.932 5.403 4.470 0.002 0.000 0.272 47 S C -0.787 173.568 174.600 -0.407 0.000 1.141 47 S CA -0.761 57.274 58.200 -0.275 0.000 0.843 47 S CB 1.562 64.783 63.200 0.035 0.000 1.122 47 S HN 0.776 nan 8.310 nan 0.000 0.468 48 A N 0.432 123.026 122.820 -0.375 0.000 2.279 48 A HA 0.811 5.132 4.320 0.002 0.000 0.303 48 A C 0.612 178.189 177.584 -0.012 0.000 1.108 48 A CA -0.221 51.679 52.037 -0.228 0.000 0.830 48 A CB 0.951 19.916 19.000 -0.058 0.000 1.106 48 A HN 0.963 nan 8.150 nan 0.000 0.493 49 E N 0.205 120.370 120.200 -0.057 0.000 2.645 49 E HA 0.290 4.642 4.350 0.002 0.000 0.198 49 E C 0.286 176.900 176.600 0.023 0.000 1.091 49 E CA 0.813 57.216 56.400 0.004 0.000 1.096 49 E CB 0.339 29.950 29.700 -0.148 0.000 2.013 49 E HN 0.556 nan 8.360 nan 0.000 0.537 50 S N -0.125 115.579 115.700 0.006 0.000 2.718 50 S HA 0.508 4.979 4.470 0.002 0.000 0.300 50 S C -0.738 173.916 174.600 0.090 0.000 1.117 50 S CA -0.700 57.532 58.200 0.053 0.000 1.002 50 S CB 1.733 64.962 63.200 0.049 0.000 1.092 50 S HN 0.174 nan 8.310 nan 0.000 0.542 51 V N 2.107 122.112 119.914 0.150 0.000 2.557 51 V HA 0.336 4.457 4.120 0.002 0.000 0.301 51 V C 1.485 177.714 176.094 0.224 0.000 1.026 51 V CA 1.585 64.013 62.300 0.212 0.000 1.137 51 V CB -0.295 31.705 31.823 0.295 0.000 0.917 51 V HN 1.289 nan 8.190 nan 0.000 0.484 52 G N 3.914 112.755 108.800 0.070 0.000 2.217 52 G HA2 -0.201 3.761 3.960 0.002 0.000 0.246 52 G HA3 -0.201 3.761 3.960 0.002 0.000 0.246 52 G C 0.031 174.925 174.900 -0.011 0.000 0.990 52 G CA 0.142 45.186 45.100 -0.093 0.000 0.627 52 G HN 0.667 nan 8.290 nan 0.000 0.522 53 E N 0.191 120.397 120.200 0.011 0.000 2.191 53 E HA 0.583 4.935 4.350 0.002 0.000 0.278 53 E C 0.142 176.666 176.600 -0.126 0.000 0.972 53 E CA -0.292 56.075 56.400 -0.054 0.000 0.804 53 E CB 2.534 32.179 29.700 -0.092 0.000 1.110 53 E HN 0.815 nan 8.360 nan 0.000 0.394 54 V N -0.170 119.663 119.914 -0.134 0.000 3.078 54 V HA 0.531 4.652 4.120 0.002 0.000 0.311 54 V C -1.421 174.536 176.094 -0.228 0.000 1.138 54 V CA -1.032 61.148 62.300 -0.200 0.000 1.007 54 V CB 1.130 32.922 31.823 -0.052 0.000 1.045 54 V HN 0.521 nan 8.190 nan 0.000 0.432 55 Y N 1.561 121.859 120.300 -0.002 0.000 2.360 55 Y HA 0.767 5.318 4.550 0.002 0.000 0.337 55 Y C 0.067 175.941 175.900 -0.043 0.000 1.039 55 Y CA -1.016 57.136 58.100 0.087 0.000 1.109 55 Y CB 1.953 40.504 38.460 0.151 0.000 1.201 55 Y HN 0.566 nan 8.280 nan 0.000 0.458 56 I N 3.970 124.591 120.570 0.085 0.000 2.390 56 I HA 0.326 4.498 4.170 0.002 0.000 0.283 56 I C -0.603 175.395 176.117 -0.199 0.000 1.016 56 I CA -0.640 60.578 61.300 -0.137 0.000 1.151 56 I CB 1.198 39.007 38.000 -0.318 0.000 1.293 56 I HN 0.425 nan 8.210 nan 0.000 0.458 57 K N 4.759 124.991 120.400 -0.279 0.000 2.270 57 K HA 0.445 4.766 4.320 0.002 0.000 0.255 57 K C -0.312 176.140 176.600 -0.247 0.000 0.936 57 K CA -0.471 55.562 56.287 -0.424 0.000 0.809 57 K CB 1.836 33.934 32.500 -0.669 0.000 1.131 57 K HN 0.487 nan 8.250 nan 0.000 0.427 58 S N 1.949 117.533 115.700 -0.194 0.000 2.516 58 S HA -0.009 4.462 4.470 0.002 0.000 0.282 58 S C 1.164 175.706 174.600 -0.096 0.000 1.286 58 S CA 0.013 58.155 58.200 -0.097 0.000 1.066 58 S CB 0.544 63.727 63.200 -0.029 0.000 0.884 58 S HN 0.749 nan 8.310 nan 0.000 0.491 59 T N 1.750 116.257 114.554 -0.078 0.000 3.067 59 T HA 0.056 4.407 4.350 0.002 0.000 0.261 59 T C 1.357 176.023 174.700 -0.056 0.000 1.110 59 T CA 0.803 62.861 62.100 -0.071 0.000 1.113 59 T CB -0.157 68.672 68.868 -0.065 0.000 0.917 59 T HN 0.631 nan 8.240 nan 0.000 0.499 60 E N 2.119 122.289 120.200 -0.050 0.000 2.122 60 E HA -0.031 4.320 4.350 0.002 0.000 0.190 60 E C 2.090 178.697 176.600 0.012 0.000 0.977 60 E CA 1.515 57.886 56.400 -0.049 0.000 0.820 60 E CB -0.182 29.435 29.700 -0.138 0.000 0.770 60 E HN 0.702 nan 8.360 nan 0.000 0.462 61 T N -4.408 110.174 114.554 0.046 0.000 3.044 61 T HA 0.359 4.710 4.350 0.002 0.000 0.260 61 T C 1.486 176.203 174.700 0.028 0.000 1.019 61 T CA 0.374 62.508 62.100 0.057 0.000 0.921 61 T CB 0.597 69.519 68.868 0.091 0.000 1.053 61 T HN 0.273 nan 8.240 nan 0.000 0.533 62 G N 1.662 110.457 108.800 -0.009 0.000 2.189 62 G HA2 -0.290 3.671 3.960 0.002 0.000 0.267 62 G HA3 -0.290 3.671 3.960 0.002 0.000 0.267 62 G C -0.013 174.879 174.900 -0.013 0.000 0.975 62 G CA 0.317 45.403 45.100 -0.023 0.000 0.644 62 G HN 0.707 nan 8.290 nan 0.000 0.537 63 Q N -0.658 119.145 119.800 0.005 0.000 2.392 63 Q HA 0.489 4.830 4.340 0.002 0.000 0.262 63 Q C -0.510 175.474 176.000 -0.026 0.000 1.003 63 Q CA -0.010 55.830 55.803 0.063 0.000 0.888 63 Q CB 0.629 29.400 28.738 0.055 0.000 1.260 63 Q HN 0.397 nan 8.270 nan 0.000 0.435 64 Y N 0.647 120.939 120.300 -0.013 0.000 2.361 64 Y HA 0.260 4.811 4.550 0.002 0.000 0.332 64 Y C -0.051 175.825 175.900 -0.039 0.000 1.101 64 Y CA -0.963 57.133 58.100 -0.007 0.000 1.137 64 Y CB 0.885 39.358 38.460 0.022 0.000 1.207 64 Y HN 0.500 nan 8.280 nan 0.000 0.463 65 L N 3.499 124.762 121.223 0.067 0.000 2.416 65 L HA 0.436 4.777 4.340 0.002 0.000 0.272 65 L C -0.813 176.130 176.870 0.121 0.000 1.161 65 L CA 0.088 54.916 54.840 -0.019 0.000 0.845 65 L CB -0.214 41.729 42.059 -0.194 0.000 1.119 65 L HN 0.766 nan 8.230 nan 0.000 0.464 66 C N 4.747 123.982 119.300 -0.108 0.000 3.080 66 C HA 0.656 5.117 4.460 0.002 0.000 0.307 66 C C -0.264 174.710 174.990 -0.027 0.000 1.311 66 C CA -1.108 57.821 59.018 -0.149 0.000 1.533 66 C CB 1.766 29.068 27.740 -0.731 0.000 1.970 66 C HN 0.902 nan 8.230 nan 0.000 0.467 67 M N 2.711 122.414 119.600 0.172 0.000 2.204 67 M HA 0.390 4.871 4.480 0.002 0.000 0.293 67 M C -1.180 175.368 176.300 0.413 0.000 0.994 67 M CA -0.133 55.358 55.300 0.319 0.000 0.925 67 M CB 1.196 34.030 32.600 0.390 0.000 1.577 67 M HN 0.979 nan 8.290 nan 0.000 0.439 68 D N 2.033 122.706 120.400 0.455 0.000 2.411 68 D HA 0.153 4.794 4.640 0.002 0.000 0.251 68 D C 1.069 177.540 176.300 0.285 0.000 1.201 68 D CA -0.053 54.172 54.000 0.374 0.000 0.996 68 D CB 0.416 41.334 40.800 0.196 0.000 1.101 68 D HN 0.690 nan 8.370 nan 0.000 0.504 69 T N -3.865 110.842 114.554 0.255 0.000 3.077 69 T HA -0.126 4.225 4.350 0.002 0.000 0.269 69 T C 0.597 175.409 174.700 0.186 0.000 1.146 69 T CA 0.801 63.038 62.100 0.228 0.000 1.091 69 T CB -0.282 68.716 68.868 0.217 0.000 0.892 69 T HN 0.386 nan 8.240 nan 0.000 0.533 70 D N 0.657 121.089 120.400 0.054 0.000 2.363 70 D HA 0.259 4.900 4.640 0.002 0.000 0.214 70 D C 1.567 177.603 176.300 -0.439 0.000 1.093 70 D CA 0.619 54.567 54.000 -0.088 0.000 0.837 70 D CB 0.391 41.157 40.800 -0.056 0.000 0.948 70 D HN 0.596 nan 8.370 nan 0.000 0.507 71 G N 1.203 109.721 108.800 -0.469 0.000 2.157 71 G HA2 -0.249 3.712 3.960 0.002 0.000 0.248 71 G HA3 -0.249 3.712 3.960 0.002 0.000 0.248 71 G C 0.307 175.059 174.900 -0.247 0.000 0.979 71 G CA -0.150 44.552 45.100 -0.663 0.000 0.650 71 G HN 0.288 nan 8.290 nan 0.000 0.529 72 L N 0.697 121.869 121.223 -0.084 0.000 2.312 72 L HA 0.579 4.920 4.340 0.002 0.000 0.281 72 L C 0.971 177.938 176.870 0.162 0.000 1.070 72 L CA -0.784 54.063 54.840 0.011 0.000 0.805 72 L CB 1.185 43.248 42.059 0.006 0.000 1.174 72 L HN 0.007 nan 8.230 nan 0.000 0.434 73 L N 3.879 125.183 121.223 0.135 0.000 2.350 73 L HA 0.411 4.752 4.340 0.002 0.000 0.275 73 L C -0.601 176.405 176.870 0.225 0.000 1.099 73 L CA -0.415 54.517 54.840 0.155 0.000 0.808 73 L CB 0.725 42.816 42.059 0.053 0.000 1.149 73 L HN 0.504 nan 8.230 nan 0.000 0.442 74 Y N 0.358 120.699 120.300 0.068 0.000 2.638 74 Y HA 0.773 5.324 4.550 0.002 0.000 0.335 74 Y C -0.306 175.635 175.900 0.070 0.000 1.155 74 Y CA -1.420 56.711 58.100 0.051 0.000 1.046 74 Y CB 1.119 39.607 38.460 0.047 0.000 1.303 74 Y HN 0.480 nan 8.280 nan 0.000 0.460 75 G N 0.694 109.565 108.800 0.118 0.000 2.348 75 G HA2 0.479 4.440 3.960 0.002 0.000 0.312 75 G HA3 0.479 4.440 3.960 0.002 0.000 0.312 75 G C -1.271 173.720 174.900 0.151 0.000 1.126 75 G CA -0.683 44.442 45.100 0.043 0.000 0.865 75 G HN 0.705 nan 8.290 nan 0.000 0.474 76 S N 0.354 116.122 115.700 0.113 0.000 2.503 76 S HA 0.271 4.742 4.470 0.002 0.000 0.301 76 S C 1.026 175.727 174.600 0.169 0.000 1.087 76 S CA -0.675 57.632 58.200 0.178 0.000 1.042 76 S CB 1.624 64.924 63.200 0.167 0.000 1.043 76 S HN 0.516 nan 8.310 nan 0.000 0.489 77 Q N 1.482 121.362 119.800 0.134 0.000 2.234 77 Q HA -0.017 4.324 4.340 0.002 0.000 0.206 77 Q C 0.942 177.024 176.000 0.136 0.000 0.980 77 Q CA 1.260 57.135 55.803 0.118 0.000 0.869 77 Q CB -0.385 28.399 28.738 0.077 0.000 0.912 77 Q HN 0.890 nan 8.270 nan 0.000 0.436 78 T N -2.684 111.913 114.554 0.073 0.000 2.864 78 T HA 0.532 4.883 4.350 0.002 0.000 0.299 78 T C -2.894 171.650 174.700 -0.259 0.000 1.166 78 T CA -2.044 60.009 62.100 -0.079 0.000 1.007 78 T CB 2.834 71.652 68.868 -0.083 0.000 1.219 78 T HN -0.202 nan 8.240 nan 0.000 0.506 79 P HA 0.315 nan 4.420 nan 0.000 0.274 79 P C -1.002 176.162 177.300 -0.226 0.000 1.231 79 P CA -0.201 62.540 63.100 -0.598 0.000 0.790 79 P CB 0.805 31.929 31.700 -0.959 0.000 0.951 80 N N 0.429 119.072 118.700 -0.094 0.000 3.512 80 N HA 0.183 4.924 4.740 0.002 0.000 0.360 80 N C 0.013 175.516 175.510 -0.012 0.000 1.593 80 N CA -0.632 52.400 53.050 -0.030 0.000 0.672 80 N CB 0.057 38.562 38.487 0.029 0.000 2.105 80 N HN 0.270 nan 8.380 nan 0.000 0.645 81 E N -0.606 119.594 120.200 -0.001 0.000 2.368 81 E HA 0.081 4.432 4.350 0.002 0.000 0.188 81 E C -0.586 175.987 176.600 -0.044 0.000 1.061 81 E CA 0.106 56.493 56.400 -0.022 0.000 0.933 81 E CB -0.206 29.481 29.700 -0.022 0.000 1.091 81 E HN 0.701 nan 8.360 nan 0.000 0.458 82 E N -0.613 119.569 120.200 -0.031 0.000 3.313 82 E HA 0.056 4.407 4.350 0.002 0.000 0.164 82 E C 0.671 177.204 176.600 -0.113 0.000 0.947 82 E CA -0.097 56.261 56.400 -0.070 0.000 1.390 82 E CB -0.724 29.005 29.700 0.049 0.000 1.058 82 E HN 0.253 nan 8.360 nan 0.000 0.436 83 C N -0.777 118.473 119.300 -0.084 0.000 3.183 83 C HA 0.502 4.963 4.460 0.002 0.000 0.285 83 C C 0.583 175.543 174.990 -0.050 0.000 1.313 83 C CA -0.609 58.430 59.018 0.034 0.000 1.711 83 C CB -1.093 26.763 27.740 0.194 0.000 2.135 83 C HN 0.362 nan 8.230 nan 0.000 0.651 84 L N 1.947 122.976 121.223 -0.324 0.000 2.305 84 L HA 0.554 4.896 4.340 0.002 0.000 0.281 84 L C -0.711 175.790 176.870 -0.615 0.000 1.085 84 L CA 0.023 54.635 54.840 -0.380 0.000 0.813 84 L CB 0.902 42.759 42.059 -0.337 0.000 1.157 84 L HN 0.175 nan 8.230 nan 0.000 0.436 85 F N 2.860 122.757 119.950 -0.087 0.000 2.551 85 F HA 0.444 4.972 4.527 0.002 0.000 0.316 85 F C -0.181 175.627 175.800 0.013 0.000 1.089 85 F CA -0.733 57.269 58.000 0.004 0.000 0.915 85 F CB 1.628 40.680 39.000 0.086 0.000 1.186 85 F HN 0.154 nan 8.300 nan 0.000 0.456 86 L N 2.455 123.769 121.223 0.151 0.000 2.295 86 L HA 0.252 4.594 4.340 0.002 0.000 0.288 86 L C 0.212 177.104 176.870 0.036 0.000 1.079 86 L CA -0.132 54.743 54.840 0.057 0.000 0.830 86 L CB 0.407 42.471 42.059 0.008 0.000 1.200 86 L HN 0.632 nan 8.230 nan 0.000 0.438 87 E N 5.178 125.385 120.200 0.010 0.000 2.129 87 E HA 0.190 4.542 4.350 0.002 0.000 0.283 87 E C -0.666 175.813 176.600 -0.201 0.000 1.080 87 E CA -0.583 55.717 56.400 -0.167 0.000 0.867 87 E CB 0.467 30.204 29.700 0.061 0.000 1.056 87 E HN 0.404 nan 8.360 nan 0.000 0.404 88 R N 3.342 123.705 120.500 -0.228 0.000 2.807 88 R HA 0.360 4.702 4.340 0.002 0.000 0.276 88 R C -0.588 175.669 176.300 -0.071 0.000 0.979 88 R CA -1.179 54.849 56.100 -0.121 0.000 0.928 88 R CB 1.166 31.463 30.300 -0.006 0.000 1.191 88 R HN 0.531 nan 8.270 nan 0.000 0.471 89 L N 1.261 122.463 121.223 -0.035 0.000 2.439 89 L HA 0.286 4.627 4.340 0.002 0.000 0.269 89 L C -0.286 176.631 176.870 0.079 0.000 1.179 89 L CA 0.416 55.260 54.840 0.007 0.000 0.828 89 L CB 0.517 42.575 42.059 -0.001 0.000 1.106 89 L HN 0.545 nan 8.230 nan 0.000 0.467 90 E N 2.235 122.511 120.200 0.126 0.000 2.292 90 E HA 0.317 4.668 4.350 0.002 0.000 0.272 90 E C -0.785 175.945 176.600 0.216 0.000 0.881 90 E CA -0.279 56.229 56.400 0.180 0.000 0.754 90 E CB 1.147 30.973 29.700 0.210 0.000 1.201 90 E HN 0.604 nan 8.360 nan 0.000 0.425 91 E N 2.747 123.050 120.200 0.171 0.000 2.440 91 E HA -0.329 4.022 4.350 0.002 0.000 0.246 91 E C -0.617 176.067 176.600 0.139 0.000 1.165 91 E CA 0.777 57.276 56.400 0.165 0.000 0.726 91 E CB -1.549 28.299 29.700 0.248 0.000 1.271 91 E HN 0.775 nan 8.360 nan 0.000 0.397 92 N N -2.343 116.419 118.700 0.102 0.000 2.708 92 N HA -0.289 4.452 4.740 0.002 0.000 0.251 92 N C 0.337 175.905 175.510 0.097 0.000 1.123 92 N CA 1.797 54.892 53.050 0.075 0.000 0.739 92 N CB -0.958 37.562 38.487 0.056 0.000 1.113 92 N HN 0.688 nan 8.380 nan 0.000 0.561 93 H N -2.514 116.537 119.070 -0.032 0.000 1.719 93 H HA 0.269 4.826 4.556 0.002 0.000 0.154 93 H C -0.158 175.078 175.328 -0.153 0.000 1.014 93 H CA 0.117 56.069 56.048 -0.160 0.000 1.028 93 H CB 0.202 29.745 29.762 -0.365 0.000 0.866 93 H HN 0.154 nan 8.280 nan 0.000 0.314 94 Y N 1.040 121.294 120.300 -0.077 0.000 2.260 94 Y HA 0.290 4.841 4.550 0.002 0.000 0.339 94 Y C 0.143 176.015 175.900 -0.047 0.000 1.317 94 Y CA -0.272 57.776 58.100 -0.086 0.000 1.514 94 Y CB 0.391 38.878 38.460 0.046 0.000 1.382 94 Y HN 0.237 nan 8.280 nan 0.000 0.581 95 N N -0.371 118.457 118.700 0.214 0.000 2.362 95 N HA 0.424 5.166 4.740 0.002 0.000 0.298 95 N C -1.150 174.397 175.510 0.062 0.000 1.048 95 N CA -0.674 52.416 53.050 0.066 0.000 0.858 95 N CB 1.566 40.106 38.487 0.089 0.000 1.218 95 N HN 0.582 nan 8.380 nan 0.000 0.488 96 T N -1.386 113.084 114.554 -0.140 0.000 2.908 96 T HA 0.586 4.937 4.350 0.002 0.000 0.290 96 T C -1.206 173.256 174.700 -0.397 0.000 1.034 96 T CA -0.611 61.482 62.100 -0.013 0.000 1.010 96 T CB 0.828 69.817 68.868 0.200 0.000 1.068 96 T HN 0.260 nan 8.240 nan 0.000 0.481 97 Y N 0.969 121.409 120.300 0.233 0.000 2.332 97 Y HA 0.596 5.147 4.550 0.002 0.000 0.326 97 Y C -0.424 175.609 175.900 0.221 0.000 0.978 97 Y CA -1.224 56.964 58.100 0.146 0.000 1.205 97 Y CB 1.140 39.550 38.460 -0.083 0.000 1.131 97 Y HN 0.579 nan 8.280 nan 0.000 0.462 98 I N 2.009 122.697 120.570 0.197 0.000 2.359 98 I HA 0.234 4.405 4.170 0.002 0.000 0.294 98 I C 0.378 176.554 176.117 0.099 0.000 0.987 98 I CA -0.455 60.828 61.300 -0.029 0.000 1.225 98 I CB 1.761 39.587 38.000 -0.289 0.000 1.366 98 I HN 0.512 nan 8.210 nan 0.000 0.466 99 S N 5.756 121.515 115.700 0.098 0.000 2.509 99 S HA -0.002 4.469 4.470 0.002 0.000 0.287 99 S C 1.352 175.834 174.600 -0.197 0.000 1.248 99 S CA -0.074 58.044 58.200 -0.138 0.000 1.089 99 S CB 0.183 63.441 63.200 0.096 0.000 0.900 99 S HN 0.747 nan 8.310 nan 0.000 0.496 100 K N 4.783 125.004 120.400 -0.297 0.000 2.009 100 K HA -0.179 4.142 4.320 0.002 0.000 0.210 100 K C 2.114 178.562 176.600 -0.254 0.000 1.049 100 K CA 1.803 57.956 56.287 -0.224 0.000 0.929 100 K CB -0.287 32.081 32.500 -0.219 0.000 0.714 100 K HN 0.732 nan 8.250 nan 0.000 0.440 101 K N -0.392 119.802 120.400 -0.344 0.000 2.113 101 K HA -0.186 4.135 4.320 0.002 0.000 0.208 101 K C 0.972 177.202 176.600 -0.615 0.000 1.047 101 K CA 1.682 57.685 56.287 -0.475 0.000 0.928 101 K CB -0.027 32.120 32.500 -0.589 0.000 0.716 101 K HN 0.399 nan 8.250 nan 0.000 0.446 102 H N -1.127 117.829 119.070 -0.190 0.000 2.486 102 H HA 0.257 4.814 4.556 0.002 0.000 0.284 102 H C 1.292 176.428 175.328 -0.320 0.000 1.103 102 H CA 0.410 56.260 56.048 -0.331 0.000 1.089 102 H CB 0.658 30.198 29.762 -0.371 0.000 1.603 102 H HN 0.288 nan 8.280 nan 0.000 0.557 103 A N 1.878 124.593 122.820 -0.175 0.000 1.903 103 A HA -0.255 4.067 4.320 0.002 0.000 0.219 103 A C 2.354 179.846 177.584 -0.153 0.000 1.191 103 A CA 2.071 54.013 52.037 -0.159 0.000 0.638 103 A CB -0.172 18.755 19.000 -0.121 0.000 0.823 103 A HN 0.466 nan 8.150 nan 0.000 0.451 104 E N 0.592 120.701 120.200 -0.151 0.000 2.333 104 E HA -0.190 4.161 4.350 0.002 0.000 0.198 104 E C 1.300 177.809 176.600 -0.151 0.000 1.007 104 E CA 1.542 57.870 56.400 -0.119 0.000 0.845 104 E CB -0.386 29.249 29.700 -0.108 0.000 0.766 104 E HN 0.691 nan 8.360 nan 0.000 0.507 105 K N 0.219 120.445 120.400 -0.289 0.000 2.393 105 K HA 0.053 4.374 4.320 0.002 0.000 0.193 105 K C -0.218 176.292 176.600 -0.149 0.000 1.026 105 K CA 0.238 56.293 56.287 -0.387 0.000 1.064 105 K CB 0.036 31.879 32.500 -1.095 0.000 0.833 105 K HN -0.002 nan 8.250 nan 0.000 0.521 106 N N 0.343 118.977 118.700 -0.110 0.000 2.756 106 N HA -0.148 4.593 4.740 0.002 0.000 0.248 106 N C -1.640 173.949 175.510 0.132 0.000 1.062 106 N CA 0.686 53.696 53.050 -0.066 0.000 0.696 106 N CB -1.331 37.262 38.487 0.176 0.000 0.946 106 N HN 0.230 nan 8.380 nan 0.000 0.548 107 W N 0.769 121.959 121.300 -0.183 0.000 2.332 107 W HA 0.480 5.141 4.660 0.002 0.000 0.306 107 W C 0.380 176.821 176.519 -0.130 0.000 1.149 107 W CA -0.605 56.719 57.345 -0.034 0.000 1.271 107 W CB -0.409 29.062 29.460 0.018 0.000 1.243 107 W HN -0.014 nan 8.180 nan 0.000 0.459 108 F N 1.236 121.308 119.950 0.204 0.000 2.497 108 F HA 0.514 5.041 4.527 0.001 0.000 0.331 108 F C 0.457 176.354 175.800 0.162 0.000 1.060 108 F CA -1.429 56.667 58.000 0.160 0.000 0.989 108 F CB 0.294 39.327 39.000 0.054 0.000 1.245 108 F HN -0.271 nan 8.300 nan 0.000 0.486 109 V N 0.977 121.128 119.914 0.395 0.000 2.583 109 V HA 0.700 4.822 4.120 0.002 0.000 0.287 109 V C 0.348 176.660 176.094 0.364 0.000 1.051 109 V CA -0.040 62.394 62.300 0.222 0.000 1.010 109 V CB 0.711 32.518 31.823 -0.026 0.000 0.988 109 V HN 0.910 nan 8.190 nan 0.000 0.478 110 G N 3.923 112.885 108.800 0.270 0.000 2.703 110 G HA2 0.634 4.595 3.960 0.002 0.000 0.294 110 G HA3 0.634 4.595 3.960 0.002 0.000 0.294 110 G C -1.911 173.033 174.900 0.073 0.000 1.451 110 G CA -0.708 44.504 45.100 0.187 0.000 0.869 110 G HN 0.575 nan 8.290 nan 0.000 0.516 111 L N 1.126 122.307 121.223 -0.071 0.000 2.381 111 L HA 0.466 4.808 4.340 0.002 0.000 0.274 111 L C 0.321 177.077 176.870 -0.191 0.000 0.988 111 L CA -0.884 53.879 54.840 -0.129 0.000 0.824 111 L CB 2.288 44.258 42.059 -0.147 0.000 1.263 111 L HN 0.431 nan 8.230 nan 0.000 0.410 112 K N 1.814 122.109 120.400 -0.176 0.000 2.180 112 K HA 0.167 4.488 4.320 0.002 0.000 0.251 112 K C 0.726 177.226 176.600 -0.168 0.000 1.014 112 K CA -0.402 55.790 56.287 -0.157 0.000 0.913 112 K CB 0.886 33.311 32.500 -0.124 0.000 1.008 112 K HN 0.429 nan 8.250 nan 0.000 0.490 113 K N 1.192 121.530 120.400 -0.104 0.000 2.211 113 K HA -0.160 4.161 4.320 0.002 0.000 0.204 113 K C 1.296 177.904 176.600 0.013 0.000 1.047 113 K CA 1.447 57.712 56.287 -0.037 0.000 0.935 113 K CB -0.128 32.353 32.500 -0.033 0.000 0.728 113 K HN 0.559 nan 8.250 nan 0.000 0.452 114 N N -0.262 118.404 118.700 -0.058 0.000 2.398 114 N HA -0.032 4.709 4.740 0.002 0.000 0.188 114 N C 0.997 176.426 175.510 -0.135 0.000 1.122 114 N CA 1.114 54.143 53.050 -0.034 0.000 0.866 114 N CB 0.629 39.095 38.487 -0.036 0.000 0.970 114 N HN 0.235 nan 8.380 nan 0.000 0.462 115 G N -0.331 108.202 108.800 -0.444 0.000 2.176 115 G HA2 -0.249 3.712 3.960 0.002 0.000 0.232 115 G HA3 -0.249 3.712 3.960 0.002 0.000 0.232 115 G C -0.111 174.584 174.900 -0.342 0.000 0.986 115 G CA 0.267 44.915 45.100 -0.752 0.000 0.643 115 G HN 0.819 nan 8.290 nan 0.000 0.522 116 S N -0.746 114.824 115.700 -0.217 0.000 2.608 116 S HA 0.718 5.189 4.470 0.002 0.000 0.291 116 S C 0.769 175.299 174.600 -0.117 0.000 1.146 116 S CA -0.264 57.860 58.200 -0.127 0.000 1.043 116 S CB 2.039 65.188 63.200 -0.085 0.000 1.037 116 S HN 0.760 nan 8.310 nan 0.000 0.520 117 C N 2.261 121.517 119.300 -0.074 0.000 2.705 117 C HA 0.345 4.807 4.460 0.002 0.000 0.382 117 C C 1.044 176.000 174.990 -0.057 0.000 1.322 117 C CA -0.495 58.493 59.018 -0.049 0.000 2.290 117 C CB -0.369 27.359 27.740 -0.020 0.000 2.650 117 C HN 0.799 nan 8.230 nan 0.000 0.695 118 K N 0.840 121.213 120.400 -0.045 0.000 2.118 118 K HA 0.431 4.752 4.320 0.002 0.000 0.254 118 K C -0.418 176.134 176.600 -0.079 0.000 0.961 118 K CA -0.420 55.828 56.287 -0.065 0.000 0.876 118 K CB 1.030 33.490 32.500 -0.066 0.000 1.077 118 K HN 0.549 nan 8.250 nan 0.000 0.440 119 R N 0.197 120.625 120.500 -0.119 0.000 2.340 119 R HA 0.079 4.420 4.340 0.002 0.000 0.300 119 R C 1.517 177.638 176.300 -0.298 0.000 1.069 119 R CA 0.058 56.040 56.100 -0.197 0.000 0.984 119 R CB 0.706 30.888 30.300 -0.197 0.000 1.003 119 R HN 0.932 nan 8.270 nan 0.000 0.459 120 G N 4.312 112.819 108.800 -0.488 0.000 2.624 120 G HA2 -0.261 3.700 3.960 0.002 0.000 0.221 120 G HA3 -0.261 3.700 3.960 0.002 0.000 0.221 120 G C -0.957 173.463 174.900 -0.800 0.000 1.169 120 G CA 0.744 45.395 45.100 -0.748 0.000 0.771 120 G HN 0.519 nan 8.290 nan 0.000 0.598 121 P HA -0.046 nan 4.420 nan 0.000 0.223 121 P C 1.585 178.857 177.300 -0.047 0.000 1.144 121 P CA 0.813 63.760 63.100 -0.254 0.000 0.783 121 P CB 0.135 31.725 31.700 -0.183 0.000 0.771 122 R N -1.093 119.344 120.500 -0.105 0.000 2.317 122 R HA 0.162 4.503 4.340 0.002 0.000 0.208 122 R C 0.886 177.173 176.300 -0.021 0.000 0.914 122 R CA 0.450 56.535 56.100 -0.025 0.000 1.060 122 R CB -1.187 29.076 30.300 -0.061 0.000 1.015 122 R HN 0.281 nan 8.270 nan 0.000 0.498 123 T N -0.384 114.174 114.554 0.007 0.000 2.945 123 T HA 0.576 4.928 4.350 0.002 0.000 0.286 123 T C -0.045 174.706 174.700 0.086 0.000 1.025 123 T CA -0.606 61.466 62.100 -0.046 0.000 1.039 123 T CB 1.974 70.903 68.868 0.101 0.000 1.068 123 T HN 0.424 nan 8.240 nan 0.000 0.497 124 H N -0.872 118.163 119.070 -0.058 0.000 2.969 124 H HA 0.214 4.772 4.556 0.004 0.000 0.304 124 H C -1.660 173.453 175.328 -0.357 0.000 1.400 124 H CA -1.001 55.031 56.048 -0.026 0.000 1.182 124 H CB -0.097 29.728 29.762 0.105 0.000 1.865 124 H HN 0.539 nan 8.280 nan 0.000 0.512 125 Y N 0.616 120.923 120.300 0.011 0.000 2.805 125 Y HA 0.217 4.768 4.550 0.001 0.000 0.337 125 Y C 1.869 177.787 175.900 0.030 0.000 1.252 125 Y CA 2.916 60.964 58.100 -0.087 0.000 1.515 125 Y CB 0.173 38.701 38.460 0.113 0.000 1.305 125 Y HN 1.055 nan 8.280 nan 0.000 0.600 126 G N 1.406 110.274 108.800 0.113 0.000 2.232 126 G HA2 -0.229 3.732 3.960 0.002 0.000 0.226 126 G HA3 -0.229 3.732 3.960 0.002 0.000 0.226 126 G C 0.104 174.974 174.900 -0.051 0.000 0.996 126 G CA -0.122 45.019 45.100 0.068 0.000 0.626 126 G HN 0.559 nan 8.290 nan 0.000 0.509 127 Q N 0.419 120.098 119.800 -0.203 0.000 2.340 127 Q HA 0.473 4.814 4.340 0.002 0.000 0.249 127 Q C 1.010 176.847 176.000 -0.273 0.000 0.957 127 Q CA -0.425 55.214 55.803 -0.272 0.000 0.882 127 Q CB 0.827 29.301 28.738 -0.441 0.000 1.235 127 Q HN 0.103 nan 8.270 nan 0.000 0.439 128 K N 1.030 121.282 120.400 -0.248 0.000 2.167 128 K HA -0.057 4.264 4.320 0.002 0.000 0.203 128 K C 1.800 178.182 176.600 -0.363 0.000 1.052 128 K CA 1.068 57.179 56.287 -0.294 0.000 0.956 128 K CB -0.404 31.956 32.500 -0.232 0.000 0.735 128 K HN 0.684 nan 8.250 nan 0.000 0.451 129 A N 2.221 124.850 122.820 -0.319 0.000 2.024 129 A HA -0.131 4.190 4.320 0.002 0.000 0.220 129 A C 2.053 179.413 177.584 -0.373 0.000 1.164 129 A CA 1.418 53.258 52.037 -0.328 0.000 0.643 129 A CB -0.789 18.069 19.000 -0.238 0.000 0.806 129 A HN 0.480 nan 8.150 nan 0.000 0.451 130 I N -3.315 117.054 120.570 -0.335 0.000 3.793 130 I HA 0.298 4.469 4.170 0.002 0.000 0.315 130 I C -0.206 175.803 176.117 -0.180 0.000 1.275 130 I CA -0.132 61.052 61.300 -0.194 0.000 1.214 130 I CB -0.071 37.731 38.000 -0.330 0.000 1.018 130 I HN -0.004 nan 8.210 nan 0.000 0.439 131 L N 2.159 123.118 121.223 -0.441 0.000 2.260 131 L HA 0.458 4.800 4.340 0.002 0.000 0.289 131 L C -0.947 175.637 176.870 -0.476 0.000 1.057 131 L CA -0.211 54.377 54.840 -0.421 0.000 0.811 131 L CB 0.652 42.219 42.059 -0.821 0.000 1.184 131 L HN 0.032 nan 8.230 nan 0.000 0.429 132 F N 3.560 123.540 119.950 0.050 0.000 2.561 132 F HA 0.586 5.114 4.527 0.002 0.000 0.321 132 F C -0.307 175.645 175.800 0.253 0.000 1.065 132 F CA -0.828 57.258 58.000 0.143 0.000 0.934 132 F CB 2.018 41.153 39.000 0.226 0.000 1.215 132 F HN 0.171 nan 8.300 nan 0.000 0.471 133 L N 5.188 126.688 121.223 0.461 0.000 2.372 133 L HA 0.573 4.914 4.340 0.002 0.000 0.274 133 L C -2.632 174.442 176.870 0.340 0.000 0.988 133 L CA -2.229 52.822 54.840 0.352 0.000 0.833 133 L CB 1.801 44.089 42.059 0.383 0.000 1.236 133 L HN 0.186 nan 8.230 nan 0.000 0.410 134 P HA 0.193 nan 4.420 nan 0.000 0.277 134 P C -0.949 176.452 177.300 0.168 0.000 1.354 134 P CA -0.000 63.229 63.100 0.216 0.000 0.891 134 P CB 0.428 32.236 31.700 0.178 0.000 1.058 135 L N 6.168 127.513 121.223 0.203 0.000 2.343 135 L HA 0.472 4.813 4.340 0.002 0.000 0.275 135 L C -2.069 174.857 176.870 0.093 0.000 1.056 135 L CA -2.825 52.105 54.840 0.150 0.000 0.804 135 L CB 1.126 43.308 42.059 0.206 0.000 1.203 135 L HN 0.078 nan 8.230 nan 0.000 0.440 136 P HA 0.020 nan 4.420 nan 0.000 0.267 136 P C -0.413 176.884 177.300 -0.004 0.000 1.200 136 P CA -0.195 62.917 63.100 0.020 0.000 0.772 136 P CB 0.563 32.268 31.700 0.009 0.000 0.855 137 V N 0.000 119.903 119.914 -0.018 0.000 2.409 137 V HA 0.000 4.121 4.120 0.002 0.000 0.244 137 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 137 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556