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 3fgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EETLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LWLPLPV 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 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.026 58.000 0.044 0.000 1.383 1 F CB 0.000 39.019 39.000 0.032 0.000 1.145 2 N N 3.206 121.906 118.700 0.001 0.000 2.411 2 N HA 0.452 5.192 4.740 -0.001 0.000 0.259 2 N C -0.564 174.864 175.510 -0.138 0.000 1.103 2 N CA 0.167 53.194 53.050 -0.038 0.000 0.954 2 N CB 1.477 39.975 38.487 0.019 0.000 1.085 2 N HN 0.313 nan 8.380 nan 0.000 0.485 3 L N 3.767 124.877 121.223 -0.189 0.000 2.331 3 L HA 0.555 4.895 4.340 -0.001 0.000 0.275 3 L C -1.824 174.983 176.870 -0.106 0.000 1.022 3 L CA -1.827 52.892 54.840 -0.202 0.000 0.812 3 L CB 1.550 43.435 42.059 -0.290 0.000 1.257 3 L HN 0.259 nan 8.230 nan 0.000 0.435 4 P HA 0.293 nan 4.420 nan 0.000 0.276 4 P C -2.502 174.754 177.300 -0.073 0.000 1.252 4 P CA -0.977 62.084 63.100 -0.064 0.000 0.802 4 P CB 0.309 31.978 31.700 -0.052 0.000 1.035 5 P HA 0.156 nan 4.420 nan 0.000 0.338 5 P C 0.618 177.857 177.300 -0.101 0.000 1.417 5 P CA 0.377 63.435 63.100 -0.069 0.000 0.868 5 P CB -0.504 31.169 31.700 -0.046 0.000 2.131 6 G N 0.221 108.966 108.800 -0.092 0.000 2.633 6 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.263 6 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.263 6 G C -0.261 174.510 174.900 -0.214 0.000 1.310 6 G CA 0.526 45.556 45.100 -0.116 0.000 0.914 6 G HN 1.158 nan 8.290 nan 0.000 0.569 7 N N -4.033 114.499 118.700 -0.280 0.000 3.496 7 N HA 0.511 5.251 4.740 -0.001 0.000 0.331 7 N C -0.287 174.923 175.510 -0.500 0.000 1.532 7 N CA -0.247 52.495 53.050 -0.513 0.000 0.863 7 N CB 0.131 38.464 38.487 -0.256 0.000 1.927 7 N HN 0.561 nan 8.380 nan 0.000 0.529 8 Y N -0.568 119.760 120.300 0.047 0.000 2.584 8 Y HA 0.499 5.049 4.550 -0.001 0.000 0.254 8 Y C 1.264 177.189 175.900 0.042 0.000 1.177 8 Y CA -0.669 57.463 58.100 0.052 0.000 1.216 8 Y CB 0.182 38.679 38.460 0.063 0.000 1.172 8 Y HN 0.390 nan 8.280 nan 0.000 0.529 9 K N 1.149 121.611 120.400 0.104 0.000 2.103 9 K HA -0.112 4.208 4.320 -0.001 0.000 0.207 9 K C 0.312 176.953 176.600 0.068 0.000 1.048 9 K CA 1.361 57.693 56.287 0.076 0.000 0.930 9 K CB 0.049 32.570 32.500 0.035 0.000 0.716 9 K HN 0.277 nan 8.250 nan 0.000 0.444 10 K N 0.343 120.782 120.400 0.065 0.000 2.295 10 K HA 0.312 4.632 4.320 -0.001 0.000 0.239 10 K C -2.637 174.005 176.600 0.069 0.000 0.991 10 K CA -2.263 54.055 56.287 0.052 0.000 0.845 10 K CB 1.577 34.096 32.500 0.032 0.000 1.197 10 K HN -0.149 nan 8.250 nan 0.000 0.441 11 P HA 0.186 nan 4.420 nan 0.000 0.274 11 P C -1.242 176.096 177.300 0.063 0.000 1.246 11 P CA -0.294 62.837 63.100 0.051 0.000 0.795 11 P CB 0.917 32.621 31.700 0.006 0.000 1.006 12 K N 0.358 120.816 120.400 0.096 0.000 2.555 12 K HA 0.542 4.861 4.320 -0.001 0.000 0.279 12 K C -0.704 175.998 176.600 0.170 0.000 0.986 12 K CA -0.892 55.466 56.287 0.117 0.000 0.880 12 K CB 1.585 34.171 32.500 0.143 0.000 1.474 12 K HN 0.317 nan 8.250 nan 0.000 0.433 13 L N 1.849 123.182 121.223 0.183 0.000 2.343 13 L HA 0.521 4.860 4.340 -0.001 0.000 0.275 13 L C -0.598 176.513 176.870 0.401 0.000 1.056 13 L CA -0.993 54.013 54.840 0.277 0.000 0.804 13 L CB 0.701 42.865 42.059 0.175 0.000 1.203 13 L HN 0.311 nan 8.230 nan 0.000 0.440 14 L N 2.742 124.260 121.223 0.491 0.000 2.295 14 L HA 0.359 4.698 4.340 -0.001 0.000 0.281 14 L C -1.066 176.273 176.870 0.781 0.000 1.018 14 L CA -0.498 54.615 54.840 0.455 0.000 0.841 14 L CB 1.089 43.112 42.059 -0.060 0.000 1.218 14 L HN 0.438 nan 8.230 nan 0.000 0.424 15 Y N 3.723 124.376 120.300 0.589 0.000 2.328 15 Y HA 0.330 4.879 4.550 -0.000 0.000 0.337 15 Y C -0.274 175.698 175.900 0.120 0.000 1.008 15 Y CA -0.659 57.618 58.100 0.296 0.000 1.129 15 Y CB 1.373 39.929 38.460 0.159 0.000 1.185 15 Y HN 0.573 nan 8.280 nan 0.000 0.476 16 C N 5.942 124.778 119.300 -0.774 0.000 2.239 16 C HA 0.290 4.750 4.460 -0.001 0.000 0.325 16 C C 1.551 175.903 174.990 -1.064 0.000 1.231 16 C CA -0.012 58.364 59.018 -1.070 0.000 1.652 16 C CB -0.523 26.470 27.740 -1.244 0.000 2.284 16 C HN 1.068 nan 8.230 nan 0.000 0.499 17 S N 3.817 119.076 115.700 -0.735 0.000 2.447 17 S HA -0.127 4.343 4.470 -0.001 0.000 0.233 17 S C 1.897 176.282 174.600 -0.358 0.000 1.006 17 S CA 1.780 59.713 58.200 -0.445 0.000 0.957 17 S CB -0.437 62.719 63.200 -0.073 0.000 0.773 17 S HN 0.931 nan 8.310 nan 0.000 0.507 18 N N 1.324 119.777 118.700 -0.412 0.000 2.021 18 N HA -0.098 4.642 4.740 -0.001 0.000 0.198 18 N C 1.424 176.815 175.510 -0.197 0.000 1.041 18 N CA 2.161 55.035 53.050 -0.294 0.000 0.862 18 N CB -0.761 37.529 38.487 -0.329 0.000 1.048 18 N HN 0.429 nan 8.380 nan 0.000 0.427 19 G N -3.136 105.563 108.800 -0.168 0.000 3.228 19 G HA2 0.366 4.326 3.960 -0.001 0.000 0.245 19 G HA3 0.366 4.326 3.960 -0.001 0.000 0.245 19 G C 0.454 175.215 174.900 -0.233 0.000 1.051 19 G CA 0.285 45.362 45.100 -0.039 0.000 0.809 19 G HN 0.662 nan 8.290 nan 0.000 0.531 20 G N 0.315 108.882 108.800 -0.388 0.000 2.291 20 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.271 20 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.271 20 G C -0.313 174.196 174.900 -0.652 0.000 1.099 20 G CA 0.045 44.838 45.100 -0.513 0.000 0.919 20 G HN 0.729 nan 8.290 nan 0.000 0.496 21 H N -1.468 117.273 119.070 -0.548 0.000 2.569 21 H HA 0.706 5.262 4.556 -0.000 0.000 0.357 21 H C -0.195 174.943 175.328 -0.317 0.000 1.153 21 H CA -0.779 55.072 56.048 -0.328 0.000 1.193 21 H CB 1.011 30.690 29.762 -0.139 0.000 1.602 21 H HN 0.137 nan 8.280 nan 0.000 0.523 22 F N 1.416 121.559 119.950 0.322 0.000 2.394 22 F HA 0.182 4.709 4.527 -0.001 0.000 0.340 22 F C 0.159 176.181 175.800 0.370 0.000 1.105 22 F CA -0.906 57.317 58.000 0.371 0.000 1.124 22 F CB 0.670 39.857 39.000 0.311 0.000 1.145 22 F HN 0.292 nan 8.300 nan 0.000 0.505 23 L N 4.226 125.810 121.223 0.601 0.000 2.456 23 L HA 0.331 4.670 4.340 -0.001 0.000 0.272 23 L C -0.138 177.029 176.870 0.495 0.000 1.189 23 L CA 0.236 55.318 54.840 0.402 0.000 0.846 23 L CB 0.253 42.306 42.059 -0.011 0.000 1.111 23 L HN 0.750 nan 8.230 nan 0.000 0.475 24 R N 4.967 125.692 120.500 0.374 0.000 2.651 24 R HA 0.618 4.958 4.340 -0.001 0.000 0.278 24 R C -1.749 174.723 176.300 0.286 0.000 1.010 24 R CA -0.652 55.664 56.100 0.360 0.000 0.896 24 R CB 1.206 31.655 30.300 0.249 0.000 1.211 24 R HN 0.755 nan 8.270 nan 0.000 0.456 25 I N 6.203 126.938 120.570 0.275 0.000 2.448 25 I HA 0.246 4.416 4.170 -0.001 0.000 0.281 25 I C -0.088 176.040 176.117 0.019 0.000 1.027 25 I CA -0.713 60.683 61.300 0.160 0.000 1.111 25 I CB 1.588 39.720 38.000 0.219 0.000 1.236 25 I HN 0.470 nan 8.210 nan 0.000 0.452 26 L N 7.367 128.554 121.223 -0.061 0.000 2.473 26 L HA 0.148 4.488 4.340 -0.001 0.000 0.268 26 L C -1.205 175.524 176.870 -0.235 0.000 1.215 26 L CA -1.231 53.452 54.840 -0.260 0.000 0.823 26 L CB 0.256 42.222 42.059 -0.155 0.000 1.099 26 L HN 0.304 nan 8.230 nan 0.000 0.483 27 P HA -0.203 nan 4.420 nan 0.000 0.217 27 P C 0.652 177.915 177.300 -0.061 0.000 1.148 27 P CA 1.294 64.299 63.100 -0.157 0.000 0.834 27 P CB -0.000 31.618 31.700 -0.136 0.000 0.783 28 D N -2.010 118.356 120.400 -0.057 0.000 2.349 28 D HA 0.050 4.690 4.640 -0.001 0.000 0.224 28 D C 1.420 177.733 176.300 0.022 0.000 1.029 28 D CA 0.728 54.722 54.000 -0.010 0.000 0.879 28 D CB -0.862 39.931 40.800 -0.011 0.000 0.906 28 D HN 0.259 nan 8.370 nan 0.000 0.528 29 G N -0.647 108.170 108.800 0.028 0.000 2.213 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 0.452 175.407 174.900 0.091 0.000 0.991 29 G CA 0.174 45.324 45.100 0.083 0.000 0.629 29 G HN 0.455 nan 8.290 nan 0.000 0.517 30 T N 1.321 115.906 114.554 0.051 0.000 2.902 30 T HA 0.449 4.798 4.350 -0.001 0.000 0.301 30 T C 0.350 175.084 174.700 0.058 0.000 1.012 30 T CA 0.370 62.502 62.100 0.052 0.000 1.151 30 T CB 2.121 71.004 68.868 0.025 0.000 0.946 30 T HN 0.529 nan 8.240 nan 0.000 0.542 31 V N 5.147 125.102 119.914 0.068 0.000 2.459 31 V HA 0.633 4.753 4.120 -0.001 0.000 0.295 31 V C -0.196 175.931 176.094 0.056 0.000 1.029 31 V CA -0.675 61.665 62.300 0.066 0.000 0.874 31 V CB 1.733 33.587 31.823 0.052 0.000 0.985 31 V HN 1.113 nan 8.190 nan 0.000 0.438 32 D N 3.011 123.454 120.400 0.071 0.000 2.970 32 D HA 0.512 5.151 4.640 -0.001 0.000 0.344 32 D C -0.352 176.003 176.300 0.093 0.000 1.365 32 D CA -0.192 53.840 54.000 0.053 0.000 0.910 32 D CB 1.485 42.305 40.800 0.032 0.000 1.445 32 D HN 0.719 nan 8.370 nan 0.000 0.532 33 G N -1.588 107.239 108.800 0.045 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 -1.249 173.772 174.900 0.201 0.000 1.266 33 G CA -0.444 44.724 45.100 0.113 0.000 0.970 33 G HN 0.554 nan 8.290 nan 0.000 0.481 34 T N -0.648 114.121 114.554 0.357 0.000 2.900 34 T HA 0.442 4.792 4.350 -0.001 0.000 0.303 34 T C 0.493 175.425 174.700 0.387 0.000 1.142 34 T CA -0.707 61.614 62.100 0.368 0.000 1.007 34 T CB 1.574 70.606 68.868 0.273 0.000 1.156 34 T HN 0.392 nan 8.240 nan 0.000 0.490 35 R N 1.244 121.896 120.500 0.254 0.000 2.334 35 R HA 0.148 4.488 4.340 -0.001 0.000 0.216 35 R C -0.339 176.149 176.300 0.314 0.000 0.905 35 R CA -0.227 55.981 56.100 0.180 0.000 1.064 35 R CB 0.180 30.467 30.300 -0.022 0.000 1.046 35 R HN 0.499 nan 8.270 nan 0.000 0.508 36 D N 1.415 121.982 120.400 0.277 0.000 2.402 36 D HA 0.043 4.683 4.640 -0.001 0.000 0.235 36 D C 0.818 177.200 176.300 0.136 0.000 1.226 36 D CA -0.044 54.066 54.000 0.183 0.000 0.918 36 D CB 0.592 41.465 40.800 0.120 0.000 1.043 36 D HN -0.038 nan 8.370 nan 0.000 0.506 37 R N 1.492 122.048 120.500 0.093 0.000 2.241 37 R HA -0.091 4.249 4.340 -0.001 0.000 0.224 37 R C 1.705 177.914 176.300 -0.150 0.000 1.101 37 R CA 1.139 57.145 56.100 -0.157 0.000 0.995 37 R CB -0.095 30.146 30.300 -0.097 0.000 0.870 37 R HN 0.405 nan 8.270 nan 0.000 0.463 38 S N -0.038 115.625 115.700 -0.062 0.000 2.593 38 S HA -0.028 4.442 4.470 -0.001 0.000 0.217 38 S C 0.523 175.077 174.600 -0.076 0.000 0.966 38 S CA -0.421 57.738 58.200 -0.068 0.000 0.914 38 S CB 0.056 63.235 63.200 -0.035 0.000 0.776 38 S HN 0.114 nan 8.310 nan 0.000 0.523 39 D N 1.537 121.900 120.400 -0.062 0.000 2.443 39 D HA 0.024 4.664 4.640 -0.001 0.000 0.239 39 D C 0.370 176.577 176.300 -0.154 0.000 1.136 39 D CA 0.185 54.153 54.000 -0.054 0.000 0.879 39 D CB 0.787 41.605 40.800 0.030 0.000 1.195 39 D HN 0.216 nan 8.370 nan 0.000 0.443 40 Q N 2.000 121.641 119.800 -0.265 0.000 2.320 40 Q HA -0.005 4.335 4.340 -0.001 0.000 0.201 40 Q C 0.092 175.729 176.000 -0.604 0.000 0.910 40 Q CA 0.365 55.910 55.803 -0.430 0.000 0.946 40 Q CB 0.119 28.573 28.738 -0.474 0.000 1.062 40 Q HN 0.549 nan 8.270 nan 0.000 0.503 41 H N -0.476 118.518 119.070 -0.127 0.000 2.567 41 H HA 0.218 4.774 4.556 -0.001 0.000 0.267 41 H C 1.323 176.487 175.328 -0.273 0.000 1.148 41 H CA -0.065 55.879 56.048 -0.174 0.000 1.031 41 H CB 0.334 30.050 29.762 -0.076 0.000 1.691 41 H HN 0.155 nan 8.280 nan 0.000 0.588 42 I N -2.201 118.234 120.570 -0.224 0.000 4.018 42 I HA 0.261 4.430 4.170 -0.001 0.000 0.337 42 I C -0.485 175.357 176.117 -0.459 0.000 1.327 42 I CA -0.414 60.758 61.300 -0.214 0.000 1.100 42 I CB 0.379 38.379 38.000 0.000 0.000 1.025 42 I HN -0.103 nan 8.210 nan 0.000 0.396 43 Q N 1.654 121.098 119.800 -0.594 0.000 2.256 43 Q HA 0.624 4.963 4.340 -0.001 0.000 0.254 43 Q C -1.331 174.242 176.000 -0.712 0.000 0.916 43 Q CA 0.209 55.742 55.803 -0.450 0.000 0.932 43 Q CB 1.417 29.989 28.738 -0.275 0.000 1.207 43 Q HN 0.244 nan 8.270 nan 0.000 0.426 44 F N 0.493 120.416 119.950 -0.045 0.000 2.588 44 F HA 0.470 4.997 4.527 -0.001 0.000 0.314 44 F C -0.176 175.596 175.800 -0.047 0.000 1.069 44 F CA -1.087 56.874 58.000 -0.066 0.000 0.931 44 F CB 2.029 40.969 39.000 -0.099 0.000 1.260 44 F HN 0.264 nan 8.300 nan 0.000 0.465 45 Q N 2.119 122.001 119.800 0.137 0.000 2.333 45 Q HA 0.638 4.977 4.340 -0.001 0.000 0.268 45 Q C -1.893 174.150 176.000 0.072 0.000 1.007 45 Q CA -0.452 55.398 55.803 0.080 0.000 0.810 45 Q CB 1.466 30.215 28.738 0.020 0.000 1.264 45 Q HN 0.592 nan 8.270 nan 0.000 0.452 46 L N 2.413 123.693 121.223 0.096 0.000 2.334 46 L HA 0.758 5.098 4.340 -0.001 0.000 0.275 46 L C -0.367 176.445 176.870 -0.096 0.000 1.036 46 L CA 0.061 54.914 54.840 0.022 0.000 0.807 46 L CB 1.941 44.063 42.059 0.105 0.000 1.231 46 L HN 0.865 nan 8.230 nan 0.000 0.438 47 S N 0.872 116.440 115.700 -0.221 0.000 2.546 47 S HA 0.926 5.396 4.470 -0.001 0.000 0.274 47 S C -0.925 173.448 174.600 -0.379 0.000 1.121 47 S CA -0.792 57.256 58.200 -0.254 0.000 0.887 47 S CB 1.787 65.010 63.200 0.037 0.000 1.094 47 S HN 0.766 nan 8.310 nan 0.000 0.474 48 A N 0.998 123.591 122.820 -0.379 0.000 2.276 48 A HA 0.695 5.015 4.320 -0.001 0.000 0.316 48 A C 0.752 178.307 177.584 -0.048 0.000 1.229 48 A CA -0.522 51.373 52.037 -0.237 0.000 0.851 48 A CB 0.989 19.926 19.000 -0.105 0.000 1.165 48 A HN 0.996 nan 8.150 nan 0.000 0.513 49 E N 2.060 122.203 120.200 -0.095 0.000 2.042 49 E HA 0.069 4.418 4.350 -0.001 0.000 0.189 49 E C 0.380 176.979 176.600 -0.001 0.000 0.974 49 E CA 1.750 58.130 56.400 -0.033 0.000 0.806 49 E CB 0.170 29.763 29.700 -0.179 0.000 0.769 49 E HN 0.559 nan 8.360 nan 0.000 0.451 50 S N -1.002 114.691 115.700 -0.013 0.000 2.661 50 S HA 0.465 4.934 4.470 -0.001 0.000 0.285 50 S C -1.194 173.455 174.600 0.081 0.000 1.138 50 S CA -0.734 57.488 58.200 0.037 0.000 0.855 50 S CB 1.927 65.143 63.200 0.026 0.000 1.136 50 S HN 0.047 nan 8.310 nan 0.000 0.484 51 V N 2.290 122.284 119.914 0.134 0.000 2.539 51 V HA 0.320 4.439 4.120 -0.001 0.000 0.300 51 V C 1.528 177.752 176.094 0.216 0.000 1.019 51 V CA 1.574 63.990 62.300 0.195 0.000 1.160 51 V CB -0.517 31.471 31.823 0.276 0.000 0.901 51 V HN 1.369 nan 8.190 nan 0.000 0.481 52 G N 3.792 112.662 108.800 0.117 0.000 2.199 52 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.254 52 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.254 52 G C 0.011 174.952 174.900 0.067 0.000 0.982 52 G CA 0.226 45.353 45.100 0.044 0.000 0.632 52 G HN 0.689 nan 8.290 nan 0.000 0.529 53 E N 0.022 120.248 120.200 0.043 0.000 2.179 53 E HA 0.593 4.942 4.350 -0.001 0.000 0.275 53 E C 0.120 176.655 176.600 -0.108 0.000 0.945 53 E CA -0.341 56.038 56.400 -0.035 0.000 0.792 53 E CB 2.605 32.248 29.700 -0.094 0.000 1.125 53 E HN 0.832 nan 8.360 nan 0.000 0.397 54 V N -0.063 119.788 119.914 -0.106 0.000 3.078 54 V HA 0.554 4.673 4.120 -0.001 0.000 0.311 54 V C -1.479 174.531 176.094 -0.140 0.000 1.138 54 V CA -0.934 61.273 62.300 -0.155 0.000 1.007 54 V CB 1.168 32.972 31.823 -0.032 0.000 1.045 54 V HN 0.528 nan 8.190 nan 0.000 0.432 55 Y N 1.709 122.022 120.300 0.021 0.000 2.446 55 Y HA 0.766 5.316 4.550 -0.001 0.000 0.338 55 Y C 0.135 176.049 175.900 0.024 0.000 1.055 55 Y CA -1.120 57.050 58.100 0.117 0.000 1.101 55 Y CB 2.013 40.583 38.460 0.183 0.000 1.221 55 Y HN 0.579 nan 8.280 nan 0.000 0.460 56 I N 3.631 124.309 120.570 0.180 0.000 2.437 56 I HA 0.297 4.467 4.170 -0.001 0.000 0.279 56 I C -0.598 175.510 176.117 -0.015 0.000 1.028 56 I CA -0.630 60.622 61.300 -0.080 0.000 1.142 56 I CB 1.038 38.778 38.000 -0.434 0.000 1.266 56 I HN 0.404 nan 8.210 nan 0.000 0.461 57 K N 4.646 125.052 120.400 0.010 0.000 2.274 57 K HA 0.380 4.700 4.320 -0.001 0.000 0.262 57 K C -0.129 176.543 176.600 0.119 0.000 0.961 57 K CA -0.399 55.844 56.287 -0.074 0.000 0.833 57 K CB 1.746 34.027 32.500 -0.365 0.000 1.102 57 K HN 0.491 nan 8.250 nan 0.000 0.436 58 S N 2.412 118.179 115.700 0.112 0.000 2.498 58 S HA -0.026 4.443 4.470 -0.001 0.000 0.281 58 S C 1.269 175.792 174.600 -0.129 0.000 1.265 58 S CA 0.027 58.195 58.200 -0.053 0.000 1.071 58 S CB 0.469 63.658 63.200 -0.018 0.000 0.894 58 S HN 0.741 nan 8.310 nan 0.000 0.491 59 T N 1.968 116.410 114.554 -0.188 0.000 3.023 59 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 59 T C 1.395 176.022 174.700 -0.120 0.000 1.093 59 T CA 1.010 63.029 62.100 -0.136 0.000 1.129 59 T CB -0.205 68.583 68.868 -0.132 0.000 0.899 59 T HN 0.647 nan 8.240 nan 0.000 0.491 60 E N 2.064 122.184 120.200 -0.133 0.000 2.122 60 E HA -0.035 4.314 4.350 -0.001 0.000 0.190 60 E C 2.185 178.776 176.600 -0.016 0.000 0.977 60 E CA 1.561 57.911 56.400 -0.084 0.000 0.820 60 E CB -0.311 29.321 29.700 -0.114 0.000 0.770 60 E HN 0.693 nan 8.360 nan 0.000 0.462 61 T N -4.454 110.099 114.554 -0.002 0.000 2.985 61 T HA 0.338 4.688 4.350 -0.001 0.000 0.254 61 T C 1.545 176.235 174.700 -0.016 0.000 1.021 61 T CA 0.499 62.607 62.100 0.014 0.000 0.957 61 T CB 0.445 69.335 68.868 0.036 0.000 1.047 61 T HN 0.307 nan 8.240 nan 0.000 0.511 62 G N 1.447 110.213 108.800 -0.058 0.000 2.184 62 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 62 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 62 G C -0.091 174.730 174.900 -0.132 0.000 0.975 62 G CA 0.259 45.297 45.100 -0.104 0.000 0.642 62 G HN 0.705 nan 8.290 nan 0.000 0.536 63 Q N -0.691 119.080 119.800 -0.049 0.000 2.340 63 Q HA 0.539 4.879 4.340 -0.001 0.000 0.249 63 Q C -0.535 175.455 176.000 -0.016 0.000 0.957 63 Q CA -0.269 55.552 55.803 0.030 0.000 0.882 63 Q CB 0.657 29.438 28.738 0.072 0.000 1.235 63 Q HN 0.412 nan 8.270 nan 0.000 0.439 64 Y N 0.792 121.095 120.300 0.004 0.000 2.323 64 Y HA 0.247 4.797 4.550 -0.000 0.000 0.331 64 Y C -0.033 175.842 175.900 -0.041 0.000 1.092 64 Y CA -0.929 57.174 58.100 0.005 0.000 1.150 64 Y CB 0.718 39.176 38.460 -0.002 0.000 1.200 64 Y HN 0.499 nan 8.280 nan 0.000 0.472 65 L N 3.317 124.603 121.223 0.105 0.000 2.453 65 L HA 0.563 4.902 4.340 -0.001 0.000 0.272 65 L C -0.206 176.735 176.870 0.119 0.000 1.182 65 L CA 0.299 55.126 54.840 -0.022 0.000 0.858 65 L CB -0.129 41.779 42.059 -0.252 0.000 1.120 65 L HN 0.747 nan 8.230 nan 0.000 0.474 66 A N 6.170 128.944 122.820 -0.077 0.000 2.587 66 A HA 0.696 5.016 4.320 -0.001 0.000 0.293 66 A C -1.204 176.407 177.584 0.044 0.000 1.087 66 A CA -0.670 51.309 52.037 -0.096 0.000 0.692 66 A CB 1.362 19.984 19.000 -0.631 0.000 1.291 66 A HN 0.770 nan 8.150 nan 0.000 0.407 67 M N 2.503 122.261 119.600 0.264 0.000 2.190 67 M HA 0.413 4.893 4.480 -0.001 0.000 0.312 67 M C -0.898 175.679 176.300 0.461 0.000 0.990 67 M CA -0.611 54.919 55.300 0.384 0.000 0.927 67 M CB 1.156 34.023 32.600 0.446 0.000 1.571 67 M HN 0.967 nan 8.290 nan 0.000 0.427 68 D N 2.044 122.729 120.400 0.474 0.000 2.414 68 D HA 0.052 4.691 4.640 -0.001 0.000 0.251 68 D C 0.796 177.288 176.300 0.321 0.000 1.252 68 D CA -0.227 53.988 54.000 0.357 0.000 0.999 68 D CB 0.304 41.179 40.800 0.126 0.000 1.093 68 D HN 0.595 nan 8.370 nan 0.000 0.515 69 T N -1.663 113.045 114.554 0.257 0.000 2.897 69 T HA -0.145 4.204 4.350 -0.001 0.000 0.271 69 T C 0.506 175.327 174.700 0.203 0.000 1.084 69 T CA 1.314 63.566 62.100 0.253 0.000 1.123 69 T CB -0.433 68.541 68.868 0.176 0.000 0.865 69 T HN 0.329 nan 8.240 nan 0.000 0.496 70 D N -0.503 119.956 120.400 0.100 0.000 2.363 70 D HA 0.300 4.940 4.640 -0.001 0.000 0.214 70 D C 1.411 177.544 176.300 -0.277 0.000 1.093 70 D CA 0.688 54.676 54.000 -0.020 0.000 0.837 70 D CB 0.187 40.968 40.800 -0.030 0.000 0.948 70 D HN 0.516 nan 8.370 nan 0.000 0.507 71 G N 0.869 109.499 108.800 -0.283 0.000 2.157 71 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 71 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 71 G C 0.249 175.042 174.900 -0.177 0.000 0.979 71 G CA -0.127 44.659 45.100 -0.522 0.000 0.650 71 G HN 0.319 nan 8.290 nan 0.000 0.529 72 L N 0.536 121.741 121.223 -0.031 0.000 2.350 72 L HA 0.592 4.932 4.340 -0.001 0.000 0.275 72 L C 1.059 178.034 176.870 0.174 0.000 1.099 72 L CA -0.880 53.985 54.840 0.041 0.000 0.808 72 L CB 1.121 43.201 42.059 0.034 0.000 1.149 72 L HN 0.012 nan 8.230 nan 0.000 0.442 73 L N 3.093 124.404 121.223 0.146 0.000 2.357 73 L HA 0.446 4.785 4.340 -0.001 0.000 0.273 73 L C -0.694 176.323 176.870 0.245 0.000 1.080 73 L CA -0.512 54.429 54.840 0.169 0.000 0.803 73 L CB 1.004 43.102 42.059 0.063 0.000 1.174 73 L HN 0.516 nan 8.230 nan 0.000 0.443 74 Y N -0.050 120.297 120.300 0.079 0.000 2.638 74 Y HA 0.709 5.259 4.550 -0.001 0.000 0.335 74 Y C -0.298 175.657 175.900 0.091 0.000 1.155 74 Y CA -1.504 56.638 58.100 0.069 0.000 1.046 74 Y CB 1.142 39.639 38.460 0.062 0.000 1.303 74 Y HN 0.466 nan 8.280 nan 0.000 0.460 75 G N 1.234 110.092 108.800 0.097 0.000 2.327 75 G HA2 0.433 4.392 3.960 -0.001 0.000 0.302 75 G HA3 0.433 4.392 3.960 -0.001 0.000 0.302 75 G C -0.934 174.019 174.900 0.089 0.000 1.113 75 G CA -0.459 44.657 45.100 0.027 0.000 0.921 75 G HN 0.714 nan 8.290 nan 0.000 0.425 76 S N 1.461 117.147 115.700 -0.024 0.000 2.541 76 S HA 0.213 4.683 4.470 -0.001 0.000 0.283 76 S C 1.189 175.902 174.600 0.188 0.000 1.196 76 S CA -0.659 57.615 58.200 0.123 0.000 1.062 76 S CB 1.349 64.553 63.200 0.008 0.000 1.009 76 S HN 0.567 nan 8.310 nan 0.000 0.502 77 Q N 1.686 121.587 119.800 0.169 0.000 2.245 77 Q HA 0.044 4.384 4.340 -0.001 0.000 0.201 77 Q C 0.878 176.980 176.000 0.171 0.000 0.955 77 Q CA 0.870 56.767 55.803 0.157 0.000 0.870 77 Q CB -0.083 28.718 28.738 0.104 0.000 0.945 77 Q HN 0.888 nan 8.270 nan 0.000 0.461 78 T N -1.760 112.826 114.554 0.054 0.000 2.916 78 T HA 0.485 4.834 4.350 -0.001 0.000 0.292 78 T C -2.866 171.523 174.700 -0.519 0.000 1.055 78 T CA -2.267 59.758 62.100 -0.125 0.000 1.009 78 T CB 2.682 71.502 68.868 -0.079 0.000 1.118 78 T HN -0.182 nan 8.240 nan 0.000 0.497 79 P HA 0.256 nan 4.420 nan 0.000 0.279 79 P C -1.124 175.957 177.300 -0.364 0.000 1.318 79 P CA -0.191 62.311 63.100 -0.997 0.000 0.819 79 P CB 0.122 31.165 31.700 -1.096 0.000 0.927 80 N N 1.547 120.118 118.700 -0.214 0.000 3.002 80 N HA 0.155 4.894 4.740 -0.001 0.000 0.331 80 N C 0.994 176.470 175.510 -0.057 0.000 1.384 80 N CA -0.885 52.110 53.050 -0.091 0.000 0.780 80 N CB 0.287 38.748 38.487 -0.042 0.000 1.492 80 N HN 0.131 nan 8.380 nan 0.000 0.608 81 E N -0.662 119.505 120.200 -0.056 0.000 2.209 81 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 81 E C 0.500 177.021 176.600 -0.132 0.000 0.993 81 E CA 1.391 57.737 56.400 -0.090 0.000 0.819 81 E CB -0.014 29.635 29.700 -0.086 0.000 0.745 81 E HN 0.656 nan 8.360 nan 0.000 0.477 82 E N -0.928 119.226 120.200 -0.077 0.000 2.489 82 E HA -0.040 4.310 4.350 -0.001 0.000 0.193 82 E C 1.302 177.785 176.600 -0.194 0.000 1.057 82 E CA 1.012 57.365 56.400 -0.077 0.000 0.866 82 E CB 0.363 30.137 29.700 0.123 0.000 0.916 82 E HN 0.342 nan 8.360 nan 0.000 0.500 83 T N -1.656 112.802 114.554 -0.161 0.000 3.086 83 T HA 0.196 4.546 4.350 -0.001 0.000 0.250 83 T C 0.675 175.271 174.700 -0.173 0.000 1.074 83 T CA -0.219 61.843 62.100 -0.064 0.000 0.988 83 T CB 0.053 68.976 68.868 0.091 0.000 0.988 83 T HN -0.071 nan 8.240 nan 0.000 0.530 84 L N 1.847 122.811 121.223 -0.433 0.000 2.292 84 L HA 0.574 4.913 4.340 -0.001 0.000 0.284 84 L C -0.919 175.526 176.870 -0.708 0.000 1.065 84 L CA -0.971 53.573 54.840 -0.493 0.000 0.806 84 L CB 0.878 42.697 42.059 -0.400 0.000 1.175 84 L HN 0.156 nan 8.230 nan 0.000 0.431 85 F N 2.868 122.760 119.950 -0.096 0.000 2.563 85 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 85 F C -0.192 175.615 175.800 0.011 0.000 1.076 85 F CA -0.719 57.279 58.000 -0.004 0.000 0.921 85 F CB 1.670 40.716 39.000 0.077 0.000 1.209 85 F HN 0.135 nan 8.300 nan 0.000 0.462 86 L N 2.257 123.593 121.223 0.188 0.000 2.260 86 L HA 0.345 4.685 4.340 -0.001 0.000 0.289 86 L C 0.016 176.940 176.870 0.091 0.000 1.057 86 L CA -0.281 54.622 54.840 0.105 0.000 0.811 86 L CB 0.857 42.955 42.059 0.064 0.000 1.184 86 L HN 0.640 nan 8.230 nan 0.000 0.429 87 E N 5.112 125.340 120.200 0.047 0.000 2.167 87 E HA 0.338 4.688 4.350 -0.001 0.000 0.284 87 E C -0.816 175.700 176.600 -0.140 0.000 1.016 87 E CA -0.679 55.640 56.400 -0.135 0.000 0.817 87 E CB 0.765 30.489 29.700 0.040 0.000 1.080 87 E HN 0.453 nan 8.360 nan 0.000 0.397 88 R N 3.071 123.466 120.500 -0.175 0.000 2.867 88 R HA 0.400 4.740 4.340 -0.001 0.000 0.268 88 R C -0.796 175.473 176.300 -0.052 0.000 1.014 88 R CA -1.111 54.940 56.100 -0.081 0.000 0.946 88 R CB 1.093 31.410 30.300 0.029 0.000 1.208 88 R HN 0.542 nan 8.270 nan 0.000 0.477 89 L N 0.947 122.160 121.223 -0.018 0.000 2.395 89 L HA 0.397 4.737 4.340 -0.001 0.000 0.269 89 L C -0.406 176.519 176.870 0.091 0.000 1.133 89 L CA 0.201 55.054 54.840 0.022 0.000 0.812 89 L CB 0.810 42.873 42.059 0.007 0.000 1.125 89 L HN 0.571 nan 8.230 nan 0.000 0.452 90 E N 2.030 122.315 120.200 0.141 0.000 2.331 90 E HA 0.308 4.658 4.350 -0.001 0.000 0.275 90 E C -0.898 175.840 176.600 0.230 0.000 0.895 90 E CA -0.308 56.204 56.400 0.186 0.000 0.753 90 E CB 1.241 31.059 29.700 0.196 0.000 1.216 90 E HN 0.605 nan 8.360 nan 0.000 0.434 91 E N 2.649 122.960 120.200 0.185 0.000 2.403 91 E HA -0.335 4.015 4.350 -0.001 0.000 0.241 91 E C -0.632 176.073 176.600 0.175 0.000 1.201 91 E CA 0.791 57.303 56.400 0.187 0.000 0.721 91 E CB -1.555 28.301 29.700 0.260 0.000 1.245 91 E HN 0.773 nan 8.360 nan 0.000 0.392 92 N N -2.146 116.632 118.700 0.129 0.000 2.681 92 N HA -0.287 4.453 4.740 -0.001 0.000 0.250 92 N C 0.361 175.948 175.510 0.128 0.000 1.133 92 N CA 1.744 54.852 53.050 0.096 0.000 0.732 92 N CB -0.827 37.699 38.487 0.066 0.000 1.107 92 N HN 0.664 nan 8.380 nan 0.000 0.559 93 H N -2.691 116.369 119.070 -0.016 0.000 1.829 93 H HA 0.248 4.804 4.556 -0.001 0.000 0.154 93 H C -0.280 174.937 175.328 -0.184 0.000 0.995 93 H CA 0.168 56.115 56.048 -0.167 0.000 0.966 93 H CB 0.245 29.789 29.762 -0.363 0.000 0.844 93 H HN 0.156 nan 8.280 nan 0.000 0.340 94 Y N 0.944 121.235 120.300 -0.014 0.000 2.289 94 Y HA 0.360 4.910 4.550 -0.001 0.000 0.332 94 Y C 0.246 176.140 175.900 -0.010 0.000 1.324 94 Y CA -0.510 57.561 58.100 -0.048 0.000 1.478 94 Y CB 0.391 38.871 38.460 0.033 0.000 1.378 94 Y HN 0.181 nan 8.280 nan 0.000 0.558 95 N N -0.228 118.611 118.700 0.231 0.000 2.399 95 N HA 0.425 5.164 4.740 -0.001 0.000 0.295 95 N C -1.022 174.532 175.510 0.072 0.000 1.048 95 N CA -0.650 52.437 53.050 0.062 0.000 0.886 95 N CB 1.554 40.075 38.487 0.056 0.000 1.185 95 N HN 0.632 nan 8.380 nan 0.000 0.487 96 T N -1.395 113.089 114.554 -0.117 0.000 2.908 96 T HA 0.605 4.955 4.350 -0.001 0.000 0.290 96 T C -1.125 173.370 174.700 -0.341 0.000 1.034 96 T CA -0.602 61.525 62.100 0.044 0.000 1.010 96 T CB 0.922 69.934 68.868 0.240 0.000 1.068 96 T HN 0.262 nan 8.240 nan 0.000 0.481 97 Y N 0.699 121.138 120.300 0.231 0.000 2.363 97 Y HA 0.566 5.116 4.550 -0.001 0.000 0.325 97 Y C -0.215 175.796 175.900 0.185 0.000 0.984 97 Y CA -1.159 56.999 58.100 0.096 0.000 1.248 97 Y CB 1.089 39.409 38.460 -0.234 0.000 1.116 97 Y HN 0.584 nan 8.280 nan 0.000 0.470 98 I N 2.039 122.740 120.570 0.218 0.000 2.392 98 I HA 0.231 4.401 4.170 -0.001 0.000 0.295 98 I C 0.431 176.677 176.117 0.214 0.000 0.985 98 I CA -0.689 60.623 61.300 0.019 0.000 1.221 98 I CB 1.600 39.456 38.000 -0.240 0.000 1.366 98 I HN 0.508 nan 8.210 nan 0.000 0.467 99 S N 5.668 121.498 115.700 0.217 0.000 2.515 99 S HA -0.007 4.463 4.470 -0.001 0.000 0.285 99 S C 1.208 175.740 174.600 -0.113 0.000 1.265 99 S CA -0.083 58.150 58.200 0.055 0.000 1.079 99 S CB 0.355 63.695 63.200 0.233 0.000 0.877 99 S HN 0.748 nan 8.310 nan 0.000 0.493 100 K N 4.021 124.274 120.400 -0.245 0.000 2.026 100 K HA -0.149 4.170 4.320 -0.001 0.000 0.208 100 K C 2.043 178.499 176.600 -0.241 0.000 1.048 100 K CA 1.577 57.741 56.287 -0.205 0.000 0.929 100 K CB -0.272 32.093 32.500 -0.225 0.000 0.713 100 K HN 0.593 nan 8.250 nan 0.000 0.439 101 K N 0.503 120.711 120.400 -0.320 0.000 2.074 101 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 101 K C 0.906 177.131 176.600 -0.625 0.000 1.048 101 K CA 1.743 57.753 56.287 -0.460 0.000 0.926 101 K CB -0.124 32.053 32.500 -0.538 0.000 0.713 101 K HN 0.381 nan 8.250 nan 0.000 0.444 102 H N -0.979 117.945 119.070 -0.244 0.000 2.472 102 H HA 0.365 4.921 4.556 -0.001 0.000 0.287 102 H C 1.032 176.131 175.328 -0.381 0.000 1.112 102 H CA 0.410 56.200 56.048 -0.431 0.000 1.021 102 H CB 0.459 29.770 29.762 -0.750 0.000 1.635 102 H HN 0.290 nan 8.280 nan 0.000 0.559 103 A N 1.644 124.350 122.820 -0.190 0.000 1.948 103 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 103 A C 2.359 179.860 177.584 -0.137 0.000 1.177 103 A CA 1.787 53.733 52.037 -0.151 0.000 0.636 103 A CB -0.096 18.839 19.000 -0.110 0.000 0.815 103 A HN 0.486 nan 8.150 nan 0.000 0.449 104 E N 0.647 120.761 120.200 -0.144 0.000 2.265 104 E HA -0.196 4.154 4.350 -0.001 0.000 0.196 104 E C 1.238 177.773 176.600 -0.108 0.000 0.996 104 E CA 1.510 57.849 56.400 -0.101 0.000 0.832 104 E CB -0.360 29.279 29.700 -0.100 0.000 0.756 104 E HN 0.669 nan 8.360 nan 0.000 0.491 105 K N 0.265 120.529 120.400 -0.227 0.000 2.404 105 K HA 0.067 4.387 4.320 -0.001 0.000 0.194 105 K C -0.268 176.308 176.600 -0.041 0.000 1.023 105 K CA 0.130 56.275 56.287 -0.237 0.000 1.094 105 K CB 0.069 32.145 32.500 -0.707 0.000 0.841 105 K HN -0.018 nan 8.250 nan 0.000 0.523 106 N N 0.516 119.176 118.700 -0.067 0.000 2.727 106 N HA -0.156 4.584 4.740 -0.001 0.000 0.251 106 N C -1.640 173.924 175.510 0.090 0.000 1.040 106 N CA 0.729 53.739 53.050 -0.067 0.000 0.712 106 N CB -1.254 37.338 38.487 0.174 0.000 0.912 106 N HN 0.231 nan 8.380 nan 0.000 0.545 107 W N 0.686 121.864 121.300 -0.202 0.000 2.331 107 W HA 0.514 5.173 4.660 -0.001 0.000 0.306 107 W C 0.389 176.812 176.519 -0.161 0.000 1.162 107 W CA -0.551 56.761 57.345 -0.055 0.000 1.232 107 W CB -0.181 29.291 29.460 0.020 0.000 1.235 107 W HN -0.004 nan 8.180 nan 0.000 0.479 108 F N 1.277 121.363 119.950 0.226 0.000 2.541 108 F HA 0.517 5.044 4.527 -0.000 0.000 0.331 108 F C 0.300 176.201 175.800 0.168 0.000 1.057 108 F CA -1.440 56.662 58.000 0.169 0.000 0.975 108 F CB 0.625 39.664 39.000 0.064 0.000 1.246 108 F HN -0.278 nan 8.300 nan 0.000 0.484 109 V N 1.513 121.655 119.914 0.380 0.000 2.488 109 V HA 0.689 4.809 4.120 -0.001 0.000 0.277 109 V C 0.313 176.683 176.094 0.460 0.000 1.046 109 V CA -0.054 62.373 62.300 0.213 0.000 0.986 109 V CB 0.495 32.220 31.823 -0.163 0.000 0.989 109 V HN 0.896 nan 8.190 nan 0.000 0.475 110 G N 4.412 113.419 108.800 0.346 0.000 2.698 110 G HA2 0.676 4.636 3.960 -0.001 0.000 0.293 110 G HA3 0.676 4.636 3.960 -0.001 0.000 0.293 110 G C -1.779 173.190 174.900 0.115 0.000 1.437 110 G CA -0.718 44.537 45.100 0.258 0.000 0.852 110 G HN 0.555 nan 8.290 nan 0.000 0.499 111 L N 0.643 121.816 121.223 -0.083 0.000 2.362 111 L HA 0.521 4.861 4.340 -0.001 0.000 0.271 111 L C 0.277 177.026 176.870 -0.202 0.000 1.002 111 L CA -0.985 53.777 54.840 -0.131 0.000 0.818 111 L CB 2.470 44.431 42.059 -0.164 0.000 1.298 111 L HN 0.418 nan 8.230 nan 0.000 0.420 112 K N 1.146 121.442 120.400 -0.175 0.000 2.120 112 K HA 0.218 4.538 4.320 -0.001 0.000 0.245 112 K C 0.674 177.176 176.600 -0.163 0.000 1.024 112 K CA -0.518 55.673 56.287 -0.159 0.000 0.906 112 K CB 1.024 33.449 32.500 -0.125 0.000 1.051 112 K HN 0.423 nan 8.250 nan 0.000 0.491 113 K N 1.044 121.376 120.400 -0.112 0.000 2.211 113 K HA -0.169 4.150 4.320 -0.001 0.000 0.204 113 K C 1.278 177.885 176.600 0.011 0.000 1.047 113 K CA 1.571 57.827 56.287 -0.052 0.000 0.935 113 K CB -0.138 32.331 32.500 -0.051 0.000 0.728 113 K HN 0.526 nan 8.250 nan 0.000 0.452 114 N N -0.184 118.481 118.700 -0.059 0.000 2.398 114 N HA -0.019 4.721 4.740 -0.001 0.000 0.188 114 N C 0.971 176.353 175.510 -0.213 0.000 1.122 114 N CA 1.024 54.046 53.050 -0.046 0.000 0.866 114 N CB 0.551 39.011 38.487 -0.044 0.000 0.970 114 N HN 0.254 nan 8.380 nan 0.000 0.462 115 G N -0.264 108.213 108.800 -0.538 0.000 2.176 115 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.253 115 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.253 115 G C 0.066 174.723 174.900 -0.405 0.000 0.979 115 G CA 0.454 44.950 45.100 -1.007 0.000 0.641 115 G HN 0.861 nan 8.290 nan 0.000 0.530 116 S N -0.406 115.156 115.700 -0.230 0.000 2.601 116 S HA 0.693 5.163 4.470 -0.001 0.000 0.271 116 S C 0.473 175.013 174.600 -0.100 0.000 1.305 116 S CA -0.252 57.874 58.200 -0.124 0.000 1.022 116 S CB 2.359 65.508 63.200 -0.086 0.000 0.940 116 S HN 1.007 nan 8.310 nan 0.000 0.525 117 V N 2.449 122.333 119.914 -0.051 0.000 2.637 117 V HA 0.205 4.325 4.120 -0.001 0.000 0.296 117 V C 0.715 176.783 176.094 -0.043 0.000 1.046 117 V CA -0.165 62.121 62.300 -0.024 0.000 1.066 117 V CB 0.648 32.473 31.823 0.004 0.000 0.968 117 V HN 0.903 nan 8.190 nan 0.000 0.483 118 K N 4.592 124.966 120.400 -0.043 0.000 2.258 118 K HA 0.318 4.638 4.320 -0.001 0.000 0.284 118 K C 0.299 176.851 176.600 -0.079 0.000 1.051 118 K CA -0.566 55.679 56.287 -0.070 0.000 0.923 118 K CB 0.566 33.015 32.500 -0.085 0.000 1.046 118 K HN 0.619 nan 8.250 nan 0.000 0.474 119 R N 2.492 122.919 120.500 -0.121 0.000 2.623 119 R HA -0.016 4.324 4.340 -0.001 0.000 0.271 119 R C 1.287 177.399 176.300 -0.313 0.000 1.043 119 R CA 0.721 56.701 56.100 -0.200 0.000 1.083 119 R CB 0.505 30.677 30.300 -0.214 0.000 0.974 119 R HN 0.965 nan 8.270 nan 0.000 0.436 120 G N 4.675 113.172 108.800 -0.504 0.000 2.649 120 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 120 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 120 G C -1.040 173.298 174.900 -0.936 0.000 1.189 120 G CA 0.672 45.299 45.100 -0.789 0.000 0.777 120 G HN 0.593 nan 8.290 nan 0.000 0.602 121 P HA -0.039 nan 4.420 nan 0.000 0.221 121 P C 1.709 178.953 177.300 -0.093 0.000 1.145 121 P CA 0.805 63.675 63.100 -0.383 0.000 0.795 121 P CB 0.114 31.660 31.700 -0.256 0.000 0.775 122 R N -1.021 119.392 120.500 -0.145 0.000 2.297 122 R HA 0.129 4.468 4.340 -0.001 0.000 0.197 122 R C 1.145 177.417 176.300 -0.046 0.000 0.943 122 R CA 0.573 56.645 56.100 -0.048 0.000 1.038 122 R CB -1.317 28.932 30.300 -0.084 0.000 0.957 122 R HN 0.307 nan 8.270 nan 0.000 0.484 123 T N -0.335 114.196 114.554 -0.038 0.000 2.881 123 T HA 0.527 4.876 4.350 -0.001 0.000 0.278 123 T C -0.198 174.548 174.700 0.077 0.000 0.982 123 T CA -0.560 61.492 62.100 -0.080 0.000 0.989 123 T CB 1.418 70.339 68.868 0.088 0.000 1.058 123 T HN 0.514 nan 8.240 nan 0.000 0.529 124 H N -2.811 116.276 119.070 0.027 0.000 2.951 124 H HA 0.358 4.913 4.556 -0.001 0.000 0.292 124 H C -1.885 173.303 175.328 -0.234 0.000 1.412 124 H CA -1.235 54.864 56.048 0.086 0.000 1.206 124 H CB -0.669 29.182 29.762 0.148 0.000 1.862 124 H HN 0.573 nan 8.280 nan 0.000 0.502 125 Y N 0.896 121.284 120.300 0.148 0.000 2.788 125 Y HA 0.270 4.820 4.550 -0.001 0.000 0.341 125 Y C 2.040 177.972 175.900 0.054 0.000 1.258 125 Y CA 2.611 60.701 58.100 -0.018 0.000 1.503 125 Y CB 0.328 38.881 38.460 0.154 0.000 1.325 125 Y HN 1.206 nan 8.280 nan 0.000 0.614 126 G N 1.200 110.083 108.800 0.138 0.000 2.234 126 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.235 126 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.235 126 G C 0.112 174.993 174.900 -0.032 0.000 0.997 126 G CA -0.078 45.068 45.100 0.077 0.000 0.623 126 G HN 0.561 nan 8.290 nan 0.000 0.514 127 Q N 0.093 119.798 119.800 -0.158 0.000 2.306 127 Q HA 0.508 4.848 4.340 -0.001 0.000 0.241 127 Q C 0.924 176.759 176.000 -0.275 0.000 0.948 127 Q CA -0.458 55.198 55.803 -0.245 0.000 0.886 127 Q CB 0.804 29.297 28.738 -0.407 0.000 1.227 127 Q HN 0.055 nan 8.270 nan 0.000 0.457 128 K N 0.703 120.944 120.400 -0.264 0.000 2.314 128 K HA 0.027 4.347 4.320 -0.001 0.000 0.198 128 K C 1.648 178.011 176.600 -0.396 0.000 1.045 128 K CA 0.709 56.802 56.287 -0.324 0.000 0.988 128 K CB -0.026 32.318 32.500 -0.260 0.000 0.783 128 K HN 0.670 nan 8.250 nan 0.000 0.484 129 A N 2.024 124.633 122.820 -0.352 0.000 2.019 129 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 129 A C 2.003 179.339 177.584 -0.414 0.000 1.164 129 A CA 1.178 52.995 52.037 -0.367 0.000 0.644 129 A CB -0.677 18.160 19.000 -0.273 0.000 0.805 129 A HN 0.439 nan 8.150 nan 0.000 0.449 130 I N -3.221 117.122 120.570 -0.379 0.000 3.684 130 I HA 0.273 4.443 4.170 -0.001 0.000 0.304 130 I C -0.179 175.785 176.117 -0.254 0.000 1.278 130 I CA -0.103 61.047 61.300 -0.250 0.000 1.272 130 I CB -0.126 37.611 38.000 -0.438 0.000 1.029 130 I HN -0.007 nan 8.210 nan 0.000 0.458 131 L N 2.032 122.959 121.223 -0.493 0.000 2.278 131 L HA 0.306 4.646 4.340 -0.001 0.000 0.287 131 L C -1.109 175.457 176.870 -0.506 0.000 1.072 131 L CA -0.143 54.417 54.840 -0.466 0.000 0.819 131 L CB 0.171 41.726 42.059 -0.840 0.000 1.176 131 L HN 0.194 nan 8.230 nan 0.000 0.435 132 W N 4.417 125.768 121.300 0.086 0.000 2.706 132 W HA 0.670 5.330 4.660 -0.001 0.000 0.346 132 W C -0.684 176.010 176.519 0.292 0.000 1.071 132 W CA -0.452 57.006 57.345 0.189 0.000 1.206 132 W CB 1.410 31.021 29.460 0.252 0.000 1.413 132 W HN 0.187 nan 8.180 nan 0.000 0.542 133 L N 4.820 126.373 121.223 0.549 0.000 2.372 133 L HA 0.411 4.751 4.340 -0.001 0.000 0.274 133 L C -2.185 174.915 176.870 0.383 0.000 0.988 133 L CA -2.093 52.977 54.840 0.383 0.000 0.833 133 L CB 2.024 44.299 42.059 0.359 0.000 1.236 133 L HN 0.023 nan 8.230 nan 0.000 0.410 134 P HA 0.248 nan 4.420 nan 0.000 0.282 134 P C -1.179 176.235 177.300 0.191 0.000 1.262 134 P CA -0.119 63.129 63.100 0.245 0.000 0.773 134 P CB 1.101 32.918 31.700 0.195 0.000 0.879 135 L N 5.818 127.167 121.223 0.210 0.000 2.365 135 L HA 0.483 4.823 4.340 -0.001 0.000 0.273 135 L C -2.351 174.579 176.870 0.100 0.000 1.000 135 L CA -2.943 51.985 54.840 0.147 0.000 0.819 135 L CB 2.139 44.306 42.059 0.180 0.000 1.284 135 L HN 0.096 nan 8.230 nan 0.000 0.418 136 P HA -0.011 nan 4.420 nan 0.000 0.267 136 P C -0.242 177.063 177.300 0.008 0.000 1.200 136 P CA -0.246 62.874 63.100 0.032 0.000 0.772 136 P CB 0.585 32.296 31.700 0.018 0.000 0.855 137 V N 0.000 119.909 119.914 -0.008 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.273 62.300 -0.045 0.000 1.235 137 V CB 0.000 31.792 31.823 -0.051 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556