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_D 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 0.000 175.822 175.800 0.037 0.000 0.967 1 F CA 0.000 58.023 58.000 0.038 0.000 1.383 1 F CB 0.000 39.017 39.000 0.028 0.000 1.145 2 N N 3.236 121.936 118.700 0.001 0.000 2.411 2 N HA 0.415 5.155 4.740 0.000 0.000 0.259 2 N C -0.494 174.930 175.510 -0.143 0.000 1.103 2 N CA 0.182 53.206 53.050 -0.043 0.000 0.954 2 N CB 1.400 39.892 38.487 0.009 0.000 1.085 2 N HN 0.290 nan 8.380 nan 0.000 0.485 3 L N 3.747 124.858 121.223 -0.187 0.000 2.334 3 L HA 0.555 4.895 4.340 0.000 0.000 0.275 3 L C -1.974 174.827 176.870 -0.115 0.000 1.036 3 L CA -1.853 52.864 54.840 -0.205 0.000 0.807 3 L CB 1.363 43.258 42.059 -0.273 0.000 1.231 3 L HN 0.259 nan 8.230 nan 0.000 0.438 4 P HA 0.383 nan 4.420 nan 0.000 0.286 4 P C -2.630 174.618 177.300 -0.086 0.000 1.261 4 P CA -1.614 61.435 63.100 -0.085 0.000 0.821 4 P CB 0.292 31.942 31.700 -0.083 0.000 1.013 5 P HA 0.487 nan 4.420 nan 0.000 0.274 5 P C 0.059 177.300 177.300 -0.099 0.000 1.246 5 P CA 0.321 63.374 63.100 -0.079 0.000 0.795 5 P CB 0.305 31.970 31.700 -0.058 0.000 1.006 6 G N 0.283 109.011 108.800 -0.120 0.000 2.357 6 G HA2 0.249 4.209 3.960 0.000 0.000 0.643 6 G HA3 0.249 4.209 3.960 0.000 0.000 0.643 6 G C -1.509 173.225 174.900 -0.276 0.000 1.358 6 G CA -0.471 44.538 45.100 -0.152 0.000 0.986 6 G HN 1.022 nan 8.290 nan 0.000 0.620 7 N N -2.107 116.423 118.700 -0.283 0.000 2.509 7 N HA 0.699 5.439 4.740 0.000 0.000 0.280 7 N C -0.050 175.236 175.510 -0.373 0.000 1.306 7 N CA -1.047 51.768 53.050 -0.392 0.000 0.782 7 N CB 1.151 39.538 38.487 -0.168 0.000 1.493 7 N HN 0.483 nan 8.380 nan 0.000 0.498 8 Y N -0.448 119.882 120.300 0.051 0.000 2.468 8 Y HA 0.384 4.934 4.550 -0.000 0.000 0.268 8 Y C 1.457 177.386 175.900 0.049 0.000 1.177 8 Y CA -0.516 57.619 58.100 0.058 0.000 1.265 8 Y CB 0.043 38.547 38.460 0.072 0.000 1.103 8 Y HN 0.447 nan 8.280 nan 0.000 0.522 9 K N 1.182 121.659 120.400 0.128 0.000 2.044 9 K HA -0.145 4.175 4.320 0.000 0.000 0.210 9 K C 0.329 176.978 176.600 0.081 0.000 1.049 9 K CA 1.392 57.735 56.287 0.093 0.000 0.927 9 K CB -0.084 32.447 32.500 0.052 0.000 0.713 9 K HN 0.263 nan 8.250 nan 0.000 0.443 10 K N 0.607 121.049 120.400 0.070 0.000 2.208 10 K HA 0.261 4.582 4.320 0.000 0.000 0.247 10 K C -2.572 174.072 176.600 0.072 0.000 0.953 10 K CA -2.303 54.017 56.287 0.054 0.000 0.837 10 K CB 1.345 33.863 32.500 0.030 0.000 1.131 10 K HN -0.145 nan 8.250 nan 0.000 0.431 11 P HA 0.027 nan 4.420 nan 0.000 0.270 11 P C -1.262 176.076 177.300 0.062 0.000 1.223 11 P CA -0.195 62.938 63.100 0.054 0.000 0.785 11 P CB 0.479 32.178 31.700 -0.002 0.000 0.923 12 K N 0.146 120.606 120.400 0.099 0.000 2.499 12 K HA 0.659 4.979 4.320 0.000 0.000 0.277 12 K C -0.950 175.753 176.600 0.172 0.000 1.025 12 K CA -1.073 55.284 56.287 0.117 0.000 0.900 12 K CB 1.032 33.618 32.500 0.143 0.000 1.494 12 K HN 0.165 nan 8.250 nan 0.000 0.442 13 L N 1.223 122.558 121.223 0.187 0.000 2.334 13 L HA 0.491 4.831 4.340 0.000 0.000 0.275 13 L C -0.553 176.552 176.870 0.392 0.000 1.036 13 L CA -1.114 53.899 54.840 0.287 0.000 0.807 13 L CB 1.017 43.203 42.059 0.212 0.000 1.231 13 L HN 0.372 nan 8.230 nan 0.000 0.438 14 L N 2.953 124.457 121.223 0.468 0.000 2.335 14 L HA 0.328 4.668 4.340 0.000 0.000 0.268 14 L C -0.964 176.295 176.870 0.649 0.000 1.037 14 L CA -0.494 54.587 54.840 0.400 0.000 0.895 14 L CB 0.632 42.659 42.059 -0.055 0.000 1.266 14 L HN 0.462 nan 8.230 nan 0.000 0.439 15 Y N 3.180 123.774 120.300 0.491 0.000 2.336 15 Y HA 0.254 4.805 4.550 0.001 0.000 0.335 15 Y C -0.131 175.835 175.900 0.110 0.000 1.046 15 Y CA -0.491 57.748 58.100 0.233 0.000 1.198 15 Y CB 1.165 39.678 38.460 0.089 0.000 1.182 15 Y HN 0.532 nan 8.280 nan 0.000 0.502 16 C N 7.315 126.209 119.300 -0.675 0.000 2.223 16 C HA 0.275 4.735 4.460 0.000 0.000 0.324 16 C C 1.479 175.809 174.990 -1.101 0.000 1.196 16 C CA 0.232 58.688 59.018 -0.936 0.000 1.628 16 C CB -1.450 25.826 27.740 -0.774 0.000 2.229 16 C HN 1.043 nan 8.230 nan 0.000 0.486 17 S N 4.112 119.228 115.700 -0.973 0.000 2.507 17 S HA -0.152 4.318 4.470 0.000 0.000 0.235 17 S C 1.680 176.051 174.600 -0.381 0.000 0.988 17 S CA 1.520 59.342 58.200 -0.630 0.000 0.944 17 S CB -0.438 62.650 63.200 -0.187 0.000 0.762 17 S HN 0.878 nan 8.310 nan 0.000 0.526 18 N N 2.744 121.204 118.700 -0.400 0.000 2.018 18 N HA -0.063 4.677 4.740 0.000 0.000 0.196 18 N C 1.575 176.974 175.510 -0.185 0.000 1.043 18 N CA 2.243 55.131 53.050 -0.270 0.000 0.856 18 N CB -1.083 37.241 38.487 -0.272 0.000 1.042 18 N HN 0.507 nan 8.380 nan 0.000 0.423 19 G N -2.863 105.843 108.800 -0.157 0.000 3.192 19 G HA2 0.347 4.307 3.960 0.000 0.000 0.239 19 G HA3 0.347 4.307 3.960 0.000 0.000 0.239 19 G C 0.502 175.194 174.900 -0.347 0.000 1.084 19 G CA 0.231 45.281 45.100 -0.084 0.000 0.784 19 G HN 0.694 nan 8.290 nan 0.000 0.540 20 G N 0.305 108.852 108.800 -0.423 0.000 2.289 20 G HA2 -0.213 3.747 3.960 0.000 0.000 0.280 20 G HA3 -0.213 3.747 3.960 0.000 0.000 0.280 20 G C -0.265 174.321 174.900 -0.523 0.000 1.089 20 G CA 0.137 44.979 45.100 -0.430 0.000 0.939 20 G HN 0.737 nan 8.290 nan 0.000 0.499 21 H N -1.538 117.298 119.070 -0.391 0.000 2.621 21 H HA 0.691 5.247 4.556 0.000 0.000 0.360 21 H C -0.246 174.951 175.328 -0.218 0.000 1.163 21 H CA -0.782 55.132 56.048 -0.222 0.000 1.194 21 H CB 1.033 30.743 29.762 -0.086 0.000 1.649 21 H HN 0.138 nan 8.280 nan 0.000 0.532 22 F N 1.589 121.746 119.950 0.345 0.000 2.408 22 F HA 0.175 4.703 4.527 0.001 0.000 0.344 22 F C 0.153 176.136 175.800 0.306 0.000 1.112 22 F CA -0.864 57.338 58.000 0.337 0.000 1.096 22 F CB 0.651 39.817 39.000 0.278 0.000 1.129 22 F HN 0.297 nan 8.300 nan 0.000 0.486 23 L N 4.528 126.056 121.223 0.508 0.000 2.485 23 L HA 0.258 4.599 4.340 0.000 0.000 0.275 23 L C -0.031 177.114 176.870 0.459 0.000 1.207 23 L CA 0.427 55.484 54.840 0.362 0.000 0.855 23 L CB 0.220 42.352 42.059 0.122 0.000 1.114 23 L HN 0.770 nan 8.230 nan 0.000 0.485 24 R N 4.985 125.689 120.500 0.340 0.000 2.604 24 R HA 0.604 4.944 4.340 0.000 0.000 0.281 24 R C -1.780 174.680 176.300 0.268 0.000 1.020 24 R CA -0.650 55.657 56.100 0.345 0.000 0.899 24 R CB 1.143 31.584 30.300 0.236 0.000 1.205 24 R HN 0.732 nan 8.270 nan 0.000 0.450 25 I N 6.199 126.942 120.570 0.289 0.000 2.420 25 I HA 0.254 4.425 4.170 0.000 0.000 0.282 25 I C -0.151 176.003 176.117 0.063 0.000 1.019 25 I CA -0.740 60.670 61.300 0.183 0.000 1.130 25 I CB 1.543 39.691 38.000 0.246 0.000 1.262 25 I HN 0.455 nan 8.210 nan 0.000 0.454 26 L N 7.591 128.795 121.223 -0.033 0.000 2.452 26 L HA 0.204 4.544 4.340 0.000 0.000 0.267 26 L C -1.130 175.658 176.870 -0.136 0.000 1.188 26 L CA -1.335 53.381 54.840 -0.207 0.000 0.821 26 L CB 0.379 42.336 42.059 -0.170 0.000 1.102 26 L HN 0.319 nan 8.230 nan 0.000 0.470 27 P HA -0.184 nan 4.420 nan 0.000 0.218 27 P C 0.591 177.880 177.300 -0.019 0.000 1.146 27 P CA 1.164 64.224 63.100 -0.067 0.000 0.813 27 P CB -0.056 31.612 31.700 -0.052 0.000 0.778 28 D N -1.965 118.417 120.400 -0.030 0.000 2.349 28 D HA 0.064 4.704 4.640 0.000 0.000 0.224 28 D C 1.452 177.771 176.300 0.032 0.000 1.029 28 D CA 0.696 54.697 54.000 0.003 0.000 0.879 28 D CB -0.765 40.032 40.800 -0.005 0.000 0.906 28 D HN 0.252 nan 8.370 nan 0.000 0.528 29 G N -0.509 108.315 108.800 0.040 0.000 2.213 29 G HA2 -0.252 3.708 3.960 0.000 0.000 0.236 29 G HA3 -0.252 3.708 3.960 0.000 0.000 0.236 29 G C 0.446 175.401 174.900 0.091 0.000 0.991 29 G CA 0.181 45.335 45.100 0.089 0.000 0.629 29 G HN 0.450 nan 8.290 nan 0.000 0.517 30 T N 1.292 115.876 114.554 0.049 0.000 2.928 30 T HA 0.447 4.797 4.350 0.000 0.000 0.305 30 T C 0.391 175.120 174.700 0.049 0.000 1.035 30 T CA 0.441 62.568 62.100 0.045 0.000 1.145 30 T CB 2.109 70.986 68.868 0.015 0.000 0.963 30 T HN 0.619 nan 8.240 nan 0.000 0.545 31 V N 4.890 124.838 119.914 0.057 0.000 2.495 31 V HA 0.630 4.750 4.120 0.000 0.000 0.298 31 V C -0.199 175.916 176.094 0.035 0.000 1.031 31 V CA -0.773 61.558 62.300 0.053 0.000 0.871 31 V CB 1.663 33.512 31.823 0.044 0.000 0.988 31 V HN 1.102 nan 8.190 nan 0.000 0.432 32 D N 2.985 123.412 120.400 0.044 0.000 3.103 32 D HA 0.594 5.234 4.640 0.000 0.000 0.337 32 D C -0.285 176.044 176.300 0.048 0.000 1.356 32 D CA -0.192 53.819 54.000 0.018 0.000 0.951 32 D CB 1.455 42.255 40.800 -0.001 0.000 1.438 32 D HN 0.738 nan 8.370 nan 0.000 0.562 33 G N -1.641 107.155 108.800 -0.006 0.000 2.571 33 G HA2 0.557 4.517 3.960 0.000 0.000 0.304 33 G HA3 0.557 4.517 3.960 0.000 0.000 0.304 33 G C -1.379 173.598 174.900 0.128 0.000 1.314 33 G CA -0.509 44.626 45.100 0.058 0.000 0.975 33 G HN 0.528 nan 8.290 nan 0.000 0.485 34 T N -0.450 114.300 114.554 0.327 0.000 2.909 34 T HA 0.410 4.760 4.350 0.000 0.000 0.299 34 T C 0.793 175.749 174.700 0.426 0.000 1.073 34 T CA -0.671 61.648 62.100 0.365 0.000 0.999 34 T CB 1.560 70.588 68.868 0.267 0.000 1.098 34 T HN 0.415 nan 8.240 nan 0.000 0.477 35 R N 1.301 121.988 120.500 0.311 0.000 2.276 35 R HA 0.098 4.438 4.340 0.000 0.000 0.196 35 R C -0.023 176.474 176.300 0.328 0.000 0.961 35 R CA -0.075 56.153 56.100 0.213 0.000 1.024 35 R CB 0.110 30.432 30.300 0.036 0.000 0.940 35 R HN 0.521 nan 8.270 nan 0.000 0.480 36 D N 1.421 121.988 120.400 0.278 0.000 2.348 36 D HA -0.039 4.601 4.640 0.000 0.000 0.259 36 D C 1.012 177.408 176.300 0.160 0.000 1.296 36 D CA 0.046 54.161 54.000 0.192 0.000 0.931 36 D CB 0.834 41.709 40.800 0.126 0.000 1.067 36 D HN -0.148 nan 8.370 nan 0.000 0.503 37 R N 2.253 122.821 120.500 0.113 0.000 2.237 37 R HA -0.110 4.230 4.340 0.000 0.000 0.219 37 R C 1.707 177.912 176.300 -0.158 0.000 1.080 37 R CA 1.631 57.648 56.100 -0.139 0.000 0.995 37 R CB -0.256 30.002 30.300 -0.071 0.000 0.875 37 R HN 0.353 nan 8.270 nan 0.000 0.462 38 S N -0.873 114.789 115.700 -0.062 0.000 2.558 38 S HA -0.019 4.451 4.470 0.000 0.000 0.217 38 S C 0.475 175.032 174.600 -0.072 0.000 0.975 38 S CA -0.202 57.957 58.200 -0.068 0.000 0.912 38 S CB -0.322 62.858 63.200 -0.034 0.000 0.776 38 S HN 0.338 nan 8.310 nan 0.000 0.526 39 D N 1.581 121.952 120.400 -0.048 0.000 2.525 39 D HA -0.035 4.605 4.640 0.000 0.000 0.235 39 D C 0.336 176.562 176.300 -0.124 0.000 1.137 39 D CA 0.350 54.335 54.000 -0.025 0.000 0.868 39 D CB 0.695 41.531 40.800 0.060 0.000 1.180 39 D HN 0.261 nan 8.370 nan 0.000 0.465 40 Q N 2.205 121.881 119.800 -0.206 0.000 2.320 40 Q HA -0.018 4.322 4.340 0.000 0.000 0.201 40 Q C 0.062 175.684 176.000 -0.631 0.000 0.910 40 Q CA 0.418 55.977 55.803 -0.407 0.000 0.946 40 Q CB 0.056 28.536 28.738 -0.431 0.000 1.062 40 Q HN 0.540 nan 8.270 nan 0.000 0.503 41 H N -0.603 118.396 119.070 -0.119 0.000 2.567 41 H HA 0.224 4.780 4.556 0.000 0.000 0.267 41 H C 1.206 176.397 175.328 -0.229 0.000 1.148 41 H CA -0.041 55.919 56.048 -0.148 0.000 1.031 41 H CB 0.308 30.039 29.762 -0.051 0.000 1.691 41 H HN 0.155 nan 8.280 nan 0.000 0.588 42 I N -2.371 118.056 120.570 -0.238 0.000 4.081 42 I HA 0.292 4.462 4.170 0.000 0.000 0.333 42 I C -0.567 175.189 176.117 -0.601 0.000 1.413 42 I CA -0.473 60.670 61.300 -0.262 0.000 1.110 42 I CB 0.435 38.425 38.000 -0.017 0.000 1.082 42 I HN -0.116 nan 8.210 nan 0.000 0.402 43 Q N 1.741 121.092 119.800 -0.748 0.000 2.278 43 Q HA 0.641 4.981 4.340 0.000 0.000 0.257 43 Q C -1.368 174.110 176.000 -0.870 0.000 0.928 43 Q CA 0.134 55.585 55.803 -0.586 0.000 0.932 43 Q CB 1.552 30.096 28.738 -0.324 0.000 1.221 43 Q HN 0.246 nan 8.270 nan 0.000 0.434 44 F N 0.410 120.331 119.950 -0.048 0.000 2.563 44 F HA 0.415 4.942 4.527 0.001 0.000 0.316 44 F C -0.079 175.696 175.800 -0.043 0.000 1.076 44 F CA -1.148 56.812 58.000 -0.066 0.000 0.921 44 F CB 1.916 40.861 39.000 -0.092 0.000 1.209 44 F HN 0.272 nan 8.300 nan 0.000 0.462 45 Q N 2.431 122.313 119.800 0.137 0.000 2.368 45 Q HA 0.578 4.918 4.340 0.000 0.000 0.256 45 Q C -1.648 174.416 176.000 0.106 0.000 0.980 45 Q CA -0.338 55.521 55.803 0.092 0.000 0.887 45 Q CB 0.991 29.748 28.738 0.031 0.000 1.221 45 Q HN 0.600 nan 8.270 nan 0.000 0.458 46 L N 2.485 123.790 121.223 0.136 0.000 2.379 46 L HA 0.713 5.053 4.340 0.000 0.000 0.269 46 L C -0.199 176.659 176.870 -0.020 0.000 1.084 46 L CA 0.170 55.059 54.840 0.082 0.000 0.802 46 L CB 1.768 43.935 42.059 0.179 0.000 1.175 46 L HN 0.872 nan 8.230 nan 0.000 0.448 47 S N 0.677 116.279 115.700 -0.163 0.000 2.556 47 S HA 0.926 5.397 4.470 0.000 0.000 0.271 47 S C -0.990 173.400 174.600 -0.350 0.000 1.135 47 S CA -0.713 57.355 58.200 -0.220 0.000 0.858 47 S CB 1.616 64.838 63.200 0.037 0.000 1.114 47 S HN 0.789 nan 8.310 nan 0.000 0.468 48 A N 0.827 123.440 122.820 -0.344 0.000 2.312 48 A HA 0.781 5.101 4.320 0.000 0.000 0.326 48 A C 0.512 178.097 177.584 0.003 0.000 1.172 48 A CA -0.493 51.414 52.037 -0.215 0.000 0.821 48 A CB 1.179 20.092 19.000 -0.144 0.000 1.166 48 A HN 0.995 nan 8.150 nan 0.000 0.493 49 E N 1.271 121.470 120.200 -0.002 0.000 2.275 49 E HA 0.219 4.569 4.350 0.000 0.000 0.239 49 E C 0.536 177.160 176.600 0.040 0.000 0.897 49 E CA 0.930 57.360 56.400 0.050 0.000 1.044 49 E CB 0.180 29.863 29.700 -0.029 0.000 1.416 49 E HN 0.646 nan 8.360 nan 0.000 0.513 50 S N -0.039 115.676 115.700 0.025 0.000 2.707 50 S HA 0.370 4.840 4.470 0.000 0.000 0.276 50 S C -0.533 174.128 174.600 0.102 0.000 1.179 50 S CA -0.798 57.437 58.200 0.058 0.000 0.992 50 S CB 1.523 64.750 63.200 0.045 0.000 1.030 50 S HN 0.236 nan 8.310 nan 0.000 0.554 51 V N 1.708 121.716 119.914 0.156 0.000 2.617 51 V HA 0.353 4.473 4.120 0.000 0.000 0.304 51 V C 1.531 177.784 176.094 0.265 0.000 1.040 51 V CA 1.235 63.670 62.300 0.226 0.000 1.149 51 V CB -0.523 31.486 31.823 0.310 0.000 0.914 51 V HN 1.294 nan 8.190 nan 0.000 0.487 52 G N 3.530 112.415 108.800 0.142 0.000 2.179 52 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 52 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 52 G C 0.007 174.959 174.900 0.087 0.000 0.977 52 G CA 0.277 45.406 45.100 0.049 0.000 0.641 52 G HN 0.713 nan 8.290 nan 0.000 0.533 53 E N -0.121 120.122 120.200 0.072 0.000 2.179 53 E HA 0.601 4.951 4.350 0.000 0.000 0.275 53 E C 0.111 176.676 176.600 -0.059 0.000 0.945 53 E CA -0.401 55.998 56.400 -0.001 0.000 0.792 53 E CB 2.627 32.290 29.700 -0.061 0.000 1.125 53 E HN 0.785 nan 8.360 nan 0.000 0.397 54 V N -0.198 119.678 119.914 -0.064 0.000 3.078 54 V HA 0.551 4.671 4.120 0.000 0.000 0.311 54 V C -1.451 174.564 176.094 -0.132 0.000 1.138 54 V CA -0.961 61.276 62.300 -0.104 0.000 1.007 54 V CB 1.172 32.999 31.823 0.006 0.000 1.045 54 V HN 0.548 nan 8.190 nan 0.000 0.432 55 Y N 1.900 122.213 120.300 0.023 0.000 2.377 55 Y HA 0.759 5.309 4.550 0.001 0.000 0.339 55 Y C 0.104 176.043 175.900 0.064 0.000 1.011 55 Y CA -0.887 57.285 58.100 0.120 0.000 1.093 55 Y CB 2.023 40.590 38.460 0.179 0.000 1.201 55 Y HN 0.571 nan 8.280 nan 0.000 0.455 56 I N 4.095 124.782 120.570 0.196 0.000 2.390 56 I HA 0.318 4.488 4.170 0.000 0.000 0.283 56 I C -0.570 175.543 176.117 -0.006 0.000 1.016 56 I CA -0.682 60.585 61.300 -0.056 0.000 1.151 56 I CB 1.145 38.890 38.000 -0.426 0.000 1.293 56 I HN 0.419 nan 8.210 nan 0.000 0.458 57 K N 4.809 125.203 120.400 -0.010 0.000 2.274 57 K HA 0.376 4.696 4.320 0.000 0.000 0.262 57 K C -0.094 176.538 176.600 0.053 0.000 0.961 57 K CA -0.429 55.722 56.287 -0.227 0.000 0.833 57 K CB 1.689 33.826 32.500 -0.604 0.000 1.102 57 K HN 0.530 nan 8.250 nan 0.000 0.436 58 S N 2.717 118.453 115.700 0.060 0.000 2.481 58 S HA -0.030 4.440 4.470 0.000 0.000 0.282 58 S C 1.278 175.794 174.600 -0.139 0.000 1.243 58 S CA 0.134 58.327 58.200 -0.013 0.000 1.078 58 S CB 0.481 63.696 63.200 0.026 0.000 0.916 58 S HN 0.762 nan 8.310 nan 0.000 0.495 59 T N 1.971 116.407 114.554 -0.198 0.000 2.995 59 T HA -0.061 4.289 4.350 0.000 0.000 0.269 59 T C 1.383 176.000 174.700 -0.137 0.000 1.091 59 T CA 1.193 63.201 62.100 -0.153 0.000 1.128 59 T CB -0.286 68.495 68.868 -0.146 0.000 0.891 59 T HN 0.706 nan 8.240 nan 0.000 0.492 60 E N 1.759 121.864 120.200 -0.159 0.000 2.122 60 E HA -0.052 4.298 4.350 0.000 0.000 0.190 60 E C 2.169 178.741 176.600 -0.046 0.000 0.977 60 E CA 1.566 57.892 56.400 -0.124 0.000 0.820 60 E CB -0.206 29.375 29.700 -0.198 0.000 0.770 60 E HN 0.730 nan 8.360 nan 0.000 0.462 61 T N -4.764 109.779 114.554 -0.018 0.000 2.969 61 T HA 0.352 4.702 4.350 0.000 0.000 0.250 61 T C 1.589 176.282 174.700 -0.013 0.000 1.021 61 T CA 0.443 62.552 62.100 0.015 0.000 1.003 61 T CB 0.601 69.503 68.868 0.058 0.000 1.040 61 T HN 0.317 nan 8.240 nan 0.000 0.492 62 G N 1.324 110.087 108.800 -0.062 0.000 2.176 62 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 62 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 62 G C -0.055 174.767 174.900 -0.129 0.000 0.979 62 G CA 0.147 45.186 45.100 -0.101 0.000 0.641 62 G HN 0.699 nan 8.290 nan 0.000 0.530 63 Q N -0.613 119.155 119.800 -0.053 0.000 2.394 63 Q HA 0.539 4.879 4.340 0.000 0.000 0.248 63 Q C -0.583 175.369 176.000 -0.081 0.000 0.992 63 Q CA -0.109 55.705 55.803 0.018 0.000 0.888 63 Q CB 0.615 29.399 28.738 0.076 0.000 1.257 63 Q HN 0.422 nan 8.270 nan 0.000 0.462 64 Y N 0.677 121.001 120.300 0.041 0.000 2.360 64 Y HA 0.265 4.815 4.550 0.000 0.000 0.337 64 Y C -0.143 175.743 175.900 -0.023 0.000 1.039 64 Y CA -0.940 57.181 58.100 0.037 0.000 1.109 64 Y CB 0.941 39.433 38.460 0.052 0.000 1.201 64 Y HN 0.498 nan 8.280 nan 0.000 0.458 65 L N 3.343 124.617 121.223 0.086 0.000 2.453 65 L HA 0.533 4.873 4.340 0.000 0.000 0.272 65 L C -0.196 176.743 176.870 0.114 0.000 1.182 65 L CA 0.446 55.268 54.840 -0.031 0.000 0.858 65 L CB -0.263 41.633 42.059 -0.272 0.000 1.120 65 L HN 0.751 nan 8.230 nan 0.000 0.474 66 A N 6.220 128.995 122.820 -0.074 0.000 2.594 66 A HA 0.759 5.079 4.320 0.000 0.000 0.291 66 A C -1.231 176.312 177.584 -0.069 0.000 1.105 66 A CA -0.675 51.267 52.037 -0.158 0.000 0.694 66 A CB 1.448 20.040 19.000 -0.679 0.000 1.291 66 A HN 0.754 nan 8.150 nan 0.000 0.410 67 M N 2.349 122.004 119.600 0.092 0.000 2.204 67 M HA 0.418 4.898 4.480 0.000 0.000 0.293 67 M C -1.247 175.280 176.300 0.378 0.000 0.994 67 M CA -0.568 54.891 55.300 0.265 0.000 0.925 67 M CB 1.316 34.086 32.600 0.283 0.000 1.577 67 M HN 0.955 nan 8.290 nan 0.000 0.439 68 D N 2.460 123.124 120.400 0.439 0.000 2.384 68 D HA 0.118 4.758 4.640 0.000 0.000 0.244 68 D C 1.095 177.570 176.300 0.292 0.000 1.251 68 D CA 0.217 54.426 54.000 0.348 0.000 0.961 68 D CB 0.461 41.358 40.800 0.162 0.000 1.116 68 D HN 0.710 nan 8.370 nan 0.000 0.484 69 T N -3.669 111.044 114.554 0.264 0.000 2.977 69 T HA -0.159 4.192 4.350 0.000 0.000 0.271 69 T C 0.866 175.681 174.700 0.191 0.000 1.105 69 T CA 1.048 63.294 62.100 0.244 0.000 1.116 69 T CB -0.286 68.713 68.868 0.219 0.000 0.878 69 T HN 0.426 nan 8.240 nan 0.000 0.509 70 D N 0.800 121.257 120.400 0.096 0.000 2.349 70 D HA 0.228 4.868 4.640 0.000 0.000 0.214 70 D C 1.576 177.695 176.300 -0.303 0.000 1.063 70 D CA 0.747 54.745 54.000 -0.003 0.000 0.847 70 D CB 0.341 41.127 40.800 -0.024 0.000 0.933 70 D HN 0.634 nan 8.370 nan 0.000 0.513 71 G N 1.008 109.587 108.800 -0.368 0.000 2.159 71 G HA2 -0.240 3.721 3.960 0.000 0.000 0.227 71 G HA3 -0.240 3.721 3.960 0.000 0.000 0.227 71 G C 0.020 174.733 174.900 -0.312 0.000 0.986 71 G CA -0.268 44.360 45.100 -0.788 0.000 0.651 71 G HN 0.153 nan 8.290 nan 0.000 0.523 72 L N 1.069 122.231 121.223 -0.103 0.000 2.312 72 L HA 0.630 4.970 4.340 0.000 0.000 0.281 72 L C 0.805 177.774 176.870 0.164 0.000 1.070 72 L CA -0.693 54.148 54.840 0.003 0.000 0.805 72 L CB 1.804 43.862 42.059 -0.002 0.000 1.174 72 L HN -0.021 nan 8.230 nan 0.000 0.434 73 V N 4.319 124.316 119.914 0.139 0.000 2.461 73 V HA 0.416 4.536 4.120 0.000 0.000 0.275 73 V C -0.475 175.758 176.094 0.230 0.000 1.047 73 V CA -0.368 62.034 62.300 0.170 0.000 0.955 73 V CB 0.461 32.335 31.823 0.086 0.000 0.988 73 V HN 0.715 nan 8.190 nan 0.000 0.471 74 Y N 1.984 122.329 120.300 0.075 0.000 2.655 74 Y HA 0.841 5.391 4.550 -0.000 0.000 0.336 74 Y C 0.086 176.039 175.900 0.089 0.000 1.154 74 Y CA -1.505 56.635 58.100 0.066 0.000 1.055 74 Y CB 1.406 39.901 38.460 0.058 0.000 1.295 74 Y HN 0.639 nan 8.280 nan 0.000 0.465 75 G N 1.079 109.961 108.800 0.136 0.000 2.320 75 G HA2 0.430 4.390 3.960 0.000 0.000 0.300 75 G HA3 0.430 4.390 3.960 0.000 0.000 0.300 75 G C -0.959 174.030 174.900 0.148 0.000 1.126 75 G CA -0.467 44.674 45.100 0.068 0.000 0.896 75 G HN 0.696 nan 8.290 nan 0.000 0.436 76 S N 1.310 117.035 115.700 0.043 0.000 2.541 76 S HA 0.227 4.697 4.470 0.000 0.000 0.283 76 S C 1.207 175.934 174.600 0.211 0.000 1.196 76 S CA -0.685 57.615 58.200 0.167 0.000 1.062 76 S CB 1.357 64.594 63.200 0.061 0.000 1.009 76 S HN 0.545 nan 8.310 nan 0.000 0.502 77 Q N 1.681 121.597 119.800 0.195 0.000 2.224 77 Q HA 0.023 4.364 4.340 0.000 0.000 0.203 77 Q C 0.911 177.015 176.000 0.173 0.000 0.970 77 Q CA 0.963 56.864 55.803 0.163 0.000 0.865 77 Q CB -0.320 28.487 28.738 0.116 0.000 0.922 77 Q HN 0.882 nan 8.270 nan 0.000 0.445 78 T N -1.945 112.681 114.554 0.119 0.000 2.906 78 T HA 0.527 4.877 4.350 0.000 0.000 0.295 78 T C -2.924 171.630 174.700 -0.244 0.000 1.075 78 T CA -2.287 59.798 62.100 -0.025 0.000 1.005 78 T CB 2.728 71.575 68.868 -0.035 0.000 1.136 78 T HN -0.212 nan 8.240 nan 0.000 0.498 79 P HA 0.327 nan 4.420 nan 0.000 0.280 79 P C -1.109 176.002 177.300 -0.315 0.000 1.386 79 P CA -0.232 62.334 63.100 -0.890 0.000 0.899 79 P CB -0.028 30.725 31.700 -1.579 0.000 1.098 80 N N 1.070 119.732 118.700 -0.064 0.000 3.091 80 N HA 0.158 4.898 4.740 0.000 0.000 0.329 80 N C 1.036 176.582 175.510 0.060 0.000 1.430 80 N CA -0.934 52.123 53.050 0.012 0.000 0.755 80 N CB 0.312 38.801 38.487 0.003 0.000 1.626 80 N HN 0.230 nan 8.380 nan 0.000 0.614 81 E N -0.780 119.424 120.200 0.005 0.000 2.265 81 E HA -0.204 4.147 4.350 0.000 0.000 0.196 81 E C 0.337 176.873 176.600 -0.107 0.000 0.996 81 E CA 1.198 57.564 56.400 -0.056 0.000 0.832 81 E CB -0.325 29.333 29.700 -0.071 0.000 0.756 81 E HN 0.669 nan 8.360 nan 0.000 0.491 82 E N -0.240 119.931 120.200 -0.049 0.000 2.481 82 E HA -0.013 4.338 4.350 0.000 0.000 0.195 82 E C 1.150 177.665 176.600 -0.141 0.000 1.047 82 E CA 0.435 56.803 56.400 -0.054 0.000 0.867 82 E CB 0.228 29.989 29.700 0.101 0.000 0.858 82 E HN 0.411 nan 8.360 nan 0.000 0.513 83 C N 0.510 119.754 119.300 -0.093 0.000 2.926 83 C HA 0.265 4.725 4.460 0.000 0.000 0.272 83 C C 1.013 175.921 174.990 -0.135 0.000 1.249 83 C CA -0.569 58.453 59.018 0.008 0.000 1.691 83 C CB -0.574 27.296 27.740 0.217 0.000 1.983 83 C HN 0.231 nan 8.230 nan 0.000 0.615 84 L N 1.549 122.535 121.223 -0.396 0.000 2.319 84 L HA 0.409 4.749 4.340 0.000 0.000 0.280 84 L C -0.706 175.825 176.870 -0.565 0.000 1.099 84 L CA 0.309 54.858 54.840 -0.485 0.000 0.828 84 L CB 0.448 42.234 42.059 -0.455 0.000 1.150 84 L HN 0.159 nan 8.230 nan 0.000 0.442 85 F N 3.142 123.003 119.950 -0.149 0.000 2.532 85 F HA 0.463 4.990 4.527 -0.001 0.000 0.321 85 F C -0.142 175.658 175.800 -0.000 0.000 1.089 85 F CA -0.699 57.282 58.000 -0.031 0.000 0.926 85 F CB 1.654 40.688 39.000 0.056 0.000 1.168 85 F HN 0.150 nan 8.300 nan 0.000 0.459 86 L N 2.461 123.794 121.223 0.183 0.000 2.268 86 L HA 0.320 4.660 4.340 0.000 0.000 0.289 86 L C 0.081 177.009 176.870 0.097 0.000 1.064 86 L CA -0.274 54.630 54.840 0.108 0.000 0.824 86 L CB 0.718 42.812 42.059 0.058 0.000 1.202 86 L HN 0.633 nan 8.230 nan 0.000 0.433 87 E N 5.319 125.554 120.200 0.058 0.000 2.105 87 E HA 0.273 4.623 4.350 0.000 0.000 0.285 87 E C -0.751 175.752 176.600 -0.162 0.000 1.055 87 E CA -0.636 55.677 56.400 -0.145 0.000 0.843 87 E CB 0.599 30.326 29.700 0.046 0.000 1.067 87 E HN 0.443 nan 8.360 nan 0.000 0.398 88 R N 3.135 123.515 120.500 -0.199 0.000 2.867 88 R HA 0.404 4.744 4.340 0.000 0.000 0.268 88 R C -0.665 175.589 176.300 -0.078 0.000 1.014 88 R CA -1.140 54.898 56.100 -0.103 0.000 0.946 88 R CB 1.068 31.378 30.300 0.017 0.000 1.208 88 R HN 0.542 nan 8.270 nan 0.000 0.477 89 L N 0.978 122.177 121.223 -0.041 0.000 2.395 89 L HA 0.354 4.694 4.340 0.000 0.000 0.269 89 L C -0.390 176.526 176.870 0.076 0.000 1.133 89 L CA 0.254 55.093 54.840 -0.001 0.000 0.812 89 L CB 0.713 42.762 42.059 -0.017 0.000 1.125 89 L HN 0.570 nan 8.230 nan 0.000 0.452 90 E N 2.203 122.480 120.200 0.127 0.000 2.308 90 E HA 0.314 4.664 4.350 0.000 0.000 0.275 90 E C -0.937 175.800 176.600 0.228 0.000 0.890 90 E CA -0.288 56.221 56.400 0.181 0.000 0.754 90 E CB 1.162 30.983 29.700 0.202 0.000 1.207 90 E HN 0.601 nan 8.360 nan 0.000 0.426 91 E N 2.818 123.125 120.200 0.177 0.000 2.440 91 E HA -0.324 4.026 4.350 0.000 0.000 0.246 91 E C -0.620 176.082 176.600 0.171 0.000 1.165 91 E CA 0.744 57.254 56.400 0.183 0.000 0.726 91 E CB -1.581 28.270 29.700 0.252 0.000 1.271 91 E HN 0.794 nan 8.360 nan 0.000 0.397 92 N N -2.088 116.684 118.700 0.120 0.000 2.681 92 N HA -0.283 4.457 4.740 0.000 0.000 0.250 92 N C 0.327 175.907 175.510 0.117 0.000 1.133 92 N CA 1.787 54.890 53.050 0.089 0.000 0.732 92 N CB -0.848 37.678 38.487 0.065 0.000 1.107 92 N HN 0.690 nan 8.380 nan 0.000 0.559 93 H N -2.805 116.252 119.070 -0.023 0.000 1.829 93 H HA 0.248 4.804 4.556 -0.000 0.000 0.154 93 H C -0.267 174.930 175.328 -0.219 0.000 0.995 93 H CA 0.136 56.070 56.048 -0.190 0.000 0.966 93 H CB 0.245 29.768 29.762 -0.399 0.000 0.844 93 H HN 0.141 nan 8.280 nan 0.000 0.340 94 Y N 0.976 121.231 120.300 -0.075 0.000 2.340 94 Y HA 0.353 4.903 4.550 0.001 0.000 0.327 94 Y C 0.166 176.034 175.900 -0.054 0.000 1.321 94 Y CA -0.531 57.515 58.100 -0.089 0.000 1.433 94 Y CB 0.406 38.887 38.460 0.035 0.000 1.373 94 Y HN 0.199 nan 8.280 nan 0.000 0.538 95 N N -0.260 118.558 118.700 0.196 0.000 2.399 95 N HA 0.429 5.169 4.740 0.000 0.000 0.295 95 N C -1.032 174.492 175.510 0.025 0.000 1.048 95 N CA -0.659 52.401 53.050 0.017 0.000 0.886 95 N CB 1.519 40.008 38.487 0.003 0.000 1.185 95 N HN 0.615 nan 8.380 nan 0.000 0.487 96 T N -1.362 113.082 114.554 -0.183 0.000 2.908 96 T HA 0.607 4.957 4.350 0.000 0.000 0.290 96 T C -1.188 173.283 174.700 -0.381 0.000 1.034 96 T CA -0.629 61.454 62.100 -0.029 0.000 1.010 96 T CB 0.790 69.775 68.868 0.194 0.000 1.068 96 T HN 0.269 nan 8.240 nan 0.000 0.481 97 Y N 1.004 121.413 120.300 0.181 0.000 2.332 97 Y HA 0.597 5.147 4.550 0.001 0.000 0.326 97 Y C -0.195 175.849 175.900 0.240 0.000 0.978 97 Y CA -1.182 56.982 58.100 0.107 0.000 1.205 97 Y CB 1.205 39.529 38.460 -0.226 0.000 1.131 97 Y HN 0.588 nan 8.280 nan 0.000 0.462 98 I N 2.075 122.807 120.570 0.269 0.000 2.359 98 I HA 0.234 4.405 4.170 0.000 0.000 0.294 98 I C 0.370 176.553 176.117 0.110 0.000 0.987 98 I CA -0.725 60.591 61.300 0.026 0.000 1.225 98 I CB 1.695 39.544 38.000 -0.251 0.000 1.366 98 I HN 0.537 nan 8.210 nan 0.000 0.466 99 S N 5.673 121.396 115.700 0.039 0.000 2.546 99 S HA -0.042 4.429 4.470 0.000 0.000 0.290 99 S C 1.268 175.726 174.600 -0.235 0.000 1.262 99 S CA -0.014 58.055 58.200 -0.219 0.000 1.083 99 S CB 0.272 63.506 63.200 0.057 0.000 0.859 99 S HN 0.766 nan 8.310 nan 0.000 0.495 100 K N 4.820 125.014 120.400 -0.343 0.000 2.026 100 K HA -0.139 4.181 4.320 0.000 0.000 0.208 100 K C 2.109 178.551 176.600 -0.263 0.000 1.048 100 K CA 1.622 57.761 56.287 -0.246 0.000 0.929 100 K CB -0.280 32.075 32.500 -0.241 0.000 0.713 100 K HN 0.712 nan 8.250 nan 0.000 0.439 101 K N -0.293 119.902 120.400 -0.342 0.000 2.113 101 K HA -0.169 4.151 4.320 0.000 0.000 0.208 101 K C 0.798 177.017 176.600 -0.634 0.000 1.047 101 K CA 1.561 57.562 56.287 -0.476 0.000 0.928 101 K CB 0.001 32.168 32.500 -0.554 0.000 0.716 101 K HN 0.401 nan 8.250 nan 0.000 0.446 102 H N -1.110 117.829 119.070 -0.219 0.000 2.469 102 H HA 0.252 4.808 4.556 0.000 0.000 0.286 102 H C 1.103 176.227 175.328 -0.340 0.000 1.106 102 H CA 0.376 56.211 56.048 -0.356 0.000 1.055 102 H CB 0.749 30.195 29.762 -0.527 0.000 1.618 102 H HN 0.267 nan 8.280 nan 0.000 0.559 103 A N 1.715 124.421 122.820 -0.190 0.000 1.948 103 A HA -0.224 4.096 4.320 0.000 0.000 0.220 103 A C 2.336 179.824 177.584 -0.160 0.000 1.177 103 A CA 1.829 53.764 52.037 -0.170 0.000 0.636 103 A CB -0.118 18.805 19.000 -0.129 0.000 0.815 103 A HN 0.481 nan 8.150 nan 0.000 0.449 104 E N 0.636 120.739 120.200 -0.161 0.000 2.338 104 E HA -0.177 4.173 4.350 0.000 0.000 0.197 104 E C 1.259 177.766 176.600 -0.154 0.000 1.007 104 E CA 1.363 57.688 56.400 -0.126 0.000 0.849 104 E CB -0.340 29.290 29.700 -0.118 0.000 0.774 104 E HN 0.689 nan 8.360 nan 0.000 0.506 105 K N 0.525 120.750 120.400 -0.292 0.000 2.426 105 K HA 0.094 4.415 4.320 0.000 0.000 0.193 105 K C -0.022 176.486 176.600 -0.153 0.000 1.028 105 K CA 0.208 56.258 56.287 -0.395 0.000 1.047 105 K CB -0.095 31.720 32.500 -1.142 0.000 0.821 105 K HN 0.154 nan 8.250 nan 0.000 0.513 106 N N 0.559 119.180 118.700 -0.131 0.000 2.746 106 N HA -0.145 4.596 4.740 0.000 0.000 0.250 106 N C -1.473 174.084 175.510 0.080 0.000 1.055 106 N CA 0.081 53.068 53.050 -0.104 0.000 0.699 106 N CB -0.622 37.956 38.487 0.151 0.000 0.919 106 N HN 0.206 nan 8.380 nan 0.000 0.548 107 W N 1.185 122.344 121.300 -0.236 0.000 2.308 107 W HA 0.463 5.121 4.660 -0.003 0.000 0.311 107 W C 0.124 176.554 176.519 -0.149 0.000 1.088 107 W CA -0.325 56.977 57.345 -0.070 0.000 1.309 107 W CB -0.235 29.216 29.460 -0.014 0.000 1.229 107 W HN 0.003 nan 8.180 nan 0.000 0.427 108 F N 2.916 122.988 119.950 0.203 0.000 2.497 108 F HA 0.480 5.006 4.527 -0.002 0.000 0.331 108 F C 0.129 176.026 175.800 0.161 0.000 1.060 108 F CA -1.627 56.471 58.000 0.163 0.000 0.989 108 F CB 0.459 39.492 39.000 0.054 0.000 1.245 108 F HN -0.066 nan 8.300 nan 0.000 0.486 109 L N 1.442 122.905 121.223 0.401 0.000 2.305 109 L HA 0.793 5.133 4.340 0.000 0.000 0.281 109 L C -0.174 176.896 176.870 0.332 0.000 1.085 109 L CA 0.297 55.278 54.840 0.234 0.000 0.813 109 L CB 0.352 42.391 42.059 -0.034 0.000 1.157 109 L HN 0.669 nan 8.230 nan 0.000 0.436 110 G N 5.343 114.282 108.800 0.231 0.000 2.698 110 G HA2 0.594 4.554 3.960 0.000 0.000 0.293 110 G HA3 0.594 4.554 3.960 0.000 0.000 0.293 110 G C -1.727 173.210 174.900 0.061 0.000 1.437 110 G CA -0.692 44.500 45.100 0.153 0.000 0.852 110 G HN 0.637 nan 8.290 nan 0.000 0.499 111 I N 0.916 121.451 120.570 -0.057 0.000 2.498 111 I HA 0.346 4.516 4.170 0.000 0.000 0.290 111 I C 0.102 176.135 176.117 -0.139 0.000 1.032 111 I CA -0.929 60.315 61.300 -0.093 0.000 1.073 111 I CB 2.348 40.293 38.000 -0.092 0.000 1.251 111 I HN 0.251 nan 8.210 nan 0.000 0.426 112 K N 4.405 124.726 120.400 -0.131 0.000 2.180 112 K HA 0.212 4.532 4.320 0.000 0.000 0.251 112 K C 0.743 177.290 176.600 -0.089 0.000 1.014 112 K CA -0.506 55.714 56.287 -0.111 0.000 0.913 112 K CB 1.043 33.487 32.500 -0.094 0.000 1.008 112 K HN 0.493 nan 8.250 nan 0.000 0.490 113 K N 1.160 121.536 120.400 -0.040 0.000 2.360 113 K HA -0.170 4.151 4.320 0.000 0.000 0.201 113 K C 1.169 177.838 176.600 0.116 0.000 1.046 113 K CA 1.457 57.768 56.287 0.039 0.000 0.940 113 K CB -0.155 32.343 32.500 -0.002 0.000 0.748 113 K HN 0.517 nan 8.250 nan 0.000 0.465 114 N N -0.399 118.299 118.700 -0.005 0.000 2.322 114 N HA 0.005 4.745 4.740 0.000 0.000 0.194 114 N C 0.904 176.306 175.510 -0.181 0.000 1.126 114 N CA 0.800 53.836 53.050 -0.024 0.000 0.845 114 N CB 0.584 39.053 38.487 -0.029 0.000 0.976 114 N HN 0.184 nan 8.380 nan 0.000 0.475 115 G N -0.311 108.164 108.800 -0.543 0.000 2.179 115 G HA2 -0.296 3.665 3.960 0.000 0.000 0.260 115 G HA3 -0.296 3.665 3.960 0.000 0.000 0.260 115 G C -0.040 174.637 174.900 -0.372 0.000 0.977 115 G CA 0.509 45.062 45.100 -0.912 0.000 0.641 115 G HN 0.887 nan 8.290 nan 0.000 0.533 116 S N -0.321 115.245 115.700 -0.224 0.000 2.525 116 S HA 0.731 5.201 4.470 0.000 0.000 0.278 116 S C 0.379 174.917 174.600 -0.102 0.000 1.234 116 S CA -0.418 57.707 58.200 -0.124 0.000 1.058 116 S CB 2.617 65.768 63.200 -0.083 0.000 0.983 116 S HN 0.928 nan 8.310 nan 0.000 0.495 117 V N 3.526 123.403 119.914 -0.060 0.000 2.843 117 V HA 0.149 4.269 4.120 0.000 0.000 0.305 117 V C 0.789 176.861 176.094 -0.037 0.000 1.065 117 V CA -0.037 62.245 62.300 -0.031 0.000 1.116 117 V CB 0.487 32.308 31.823 -0.003 0.000 0.968 117 V HN 0.880 nan 8.190 nan 0.000 0.487 118 K N 3.623 124.005 120.400 -0.030 0.000 2.090 118 K HA 0.499 4.820 4.320 0.000 0.000 0.250 118 K C -0.187 176.376 176.600 -0.063 0.000 1.004 118 K CA -0.650 55.607 56.287 -0.049 0.000 0.919 118 K CB 0.865 33.335 32.500 -0.050 0.000 1.045 118 K HN 0.563 nan 8.250 nan 0.000 0.471 119 R N 0.142 120.576 120.500 -0.111 0.000 2.428 119 R HA 0.141 4.481 4.340 0.000 0.000 0.294 119 R C 1.338 177.459 176.300 -0.299 0.000 1.000 119 R CA -0.384 55.596 56.100 -0.200 0.000 0.960 119 R CB 0.952 31.118 30.300 -0.223 0.000 1.076 119 R HN 0.895 nan 8.270 nan 0.000 0.475 120 G N 3.291 111.776 108.800 -0.525 0.000 2.574 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.220 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.220 120 G C -0.934 173.484 174.900 -0.803 0.000 1.173 120 G CA 0.729 45.346 45.100 -0.804 0.000 0.772 120 G HN 0.481 nan 8.290 nan 0.000 0.585 121 P HA -0.049 nan 4.420 nan 0.000 0.221 121 P C 1.540 178.818 177.300 -0.037 0.000 1.145 121 P CA 0.826 63.773 63.100 -0.255 0.000 0.795 121 P CB 0.091 31.688 31.700 -0.173 0.000 0.775 122 R N -0.509 119.938 120.500 -0.090 0.000 2.334 122 R HA 0.151 4.491 4.340 0.000 0.000 0.220 122 R C 0.978 177.284 176.300 0.009 0.000 0.917 122 R CA 0.442 56.537 56.100 -0.009 0.000 1.073 122 R CB -0.730 29.543 30.300 -0.047 0.000 1.056 122 R HN 0.310 nan 8.270 nan 0.000 0.506 123 T N -0.919 113.658 114.554 0.039 0.000 2.952 123 T HA 0.610 4.960 4.350 0.000 0.000 0.286 123 T C -0.399 174.389 174.700 0.147 0.000 1.024 123 T CA -0.648 61.450 62.100 -0.003 0.000 1.029 123 T CB 1.888 70.829 68.868 0.121 0.000 1.094 123 T HN 0.498 nan 8.240 nan 0.000 0.515 124 H N -2.419 116.636 119.070 -0.025 0.000 2.951 124 H HA 0.382 4.944 4.556 0.010 0.000 0.292 124 H C -1.967 173.157 175.328 -0.341 0.000 1.412 124 H CA -1.213 54.839 56.048 0.006 0.000 1.206 124 H CB -0.548 29.283 29.762 0.115 0.000 1.862 124 H HN 0.569 nan 8.280 nan 0.000 0.502 125 Y N 1.050 121.365 120.300 0.025 0.000 2.811 125 Y HA 0.283 4.831 4.550 -0.002 0.000 0.334 125 Y C 1.949 177.874 175.900 0.041 0.000 1.247 125 Y CA 2.579 60.631 58.100 -0.080 0.000 1.526 125 Y CB 0.453 38.999 38.460 0.144 0.000 1.284 125 Y HN 1.195 nan 8.280 nan 0.000 0.586 126 G N 1.614 110.476 108.800 0.103 0.000 2.238 126 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 126 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 126 G C 0.132 174.992 174.900 -0.066 0.000 0.996 126 G CA -0.210 44.929 45.100 0.065 0.000 0.632 126 G HN 0.549 nan 8.290 nan 0.000 0.503 127 Q N 0.153 119.806 119.800 -0.246 0.000 2.368 127 Q HA 0.578 4.918 4.340 0.000 0.000 0.237 127 Q C 1.533 177.367 176.000 -0.277 0.000 0.987 127 Q CA 0.388 56.011 55.803 -0.299 0.000 0.896 127 Q CB 0.826 29.285 28.738 -0.466 0.000 1.241 127 Q HN 0.439 nan 8.270 nan 0.000 0.485 128 K N 0.662 120.913 120.400 -0.249 0.000 2.243 128 K HA 0.098 4.418 4.320 0.000 0.000 0.201 128 K C 1.839 178.232 176.600 -0.345 0.000 1.051 128 K CA 1.200 57.315 56.287 -0.288 0.000 0.970 128 K CB -0.616 31.747 32.500 -0.229 0.000 0.755 128 K HN 0.696 nan 8.250 nan 0.000 0.465 129 A N 1.594 124.233 122.820 -0.302 0.000 2.019 129 A HA 0.023 4.343 4.320 0.000 0.000 0.219 129 A C 2.199 179.579 177.584 -0.340 0.000 1.164 129 A CA 1.523 53.378 52.037 -0.303 0.000 0.644 129 A CB -0.663 18.206 19.000 -0.218 0.000 0.805 129 A HN 0.863 nan 8.150 nan 0.000 0.449 130 I N -3.152 117.235 120.570 -0.305 0.000 3.684 130 I HA 0.267 4.437 4.170 0.000 0.000 0.304 130 I C -0.160 175.879 176.117 -0.130 0.000 1.278 130 I CA -0.104 61.103 61.300 -0.155 0.000 1.272 130 I CB -0.110 37.725 38.000 -0.276 0.000 1.029 130 I HN -0.006 nan 8.210 nan 0.000 0.458 131 L N 2.241 123.228 121.223 -0.394 0.000 2.278 131 L HA 0.422 4.762 4.340 0.000 0.000 0.287 131 L C -0.880 175.732 176.870 -0.429 0.000 1.072 131 L CA -0.080 54.521 54.840 -0.398 0.000 0.819 131 L CB 0.397 41.952 42.059 -0.840 0.000 1.176 131 L HN 0.044 nan 8.230 nan 0.000 0.435 132 F N 3.266 123.265 119.950 0.083 0.000 2.598 132 F HA 0.625 5.152 4.527 -0.000 0.000 0.327 132 F C -0.117 175.851 175.800 0.280 0.000 1.057 132 F CA -0.724 57.378 58.000 0.169 0.000 0.957 132 F CB 1.821 40.959 39.000 0.230 0.000 1.278 132 F HN 0.147 nan 8.300 nan 0.000 0.484 133 L N 3.612 125.136 121.223 0.502 0.000 2.349 133 L HA 0.473 4.813 4.340 0.000 0.000 0.278 133 L C -2.653 174.440 176.870 0.372 0.000 0.996 133 L CA -1.966 53.097 54.840 0.371 0.000 0.825 133 L CB 2.124 44.417 42.059 0.390 0.000 1.243 133 L HN 0.251 nan 8.230 nan 0.000 0.412 134 P HA 0.339 nan 4.420 nan 0.000 0.293 134 P C -1.104 176.312 177.300 0.192 0.000 1.313 134 P CA -0.223 63.024 63.100 0.244 0.000 0.787 134 P CB 0.928 32.748 31.700 0.200 0.000 0.910 135 L N 5.994 127.345 121.223 0.213 0.000 2.313 135 L HA 0.475 4.815 4.340 0.000 0.000 0.283 135 L C -2.121 174.811 176.870 0.103 0.000 1.013 135 L CA -2.832 52.100 54.840 0.153 0.000 0.816 135 L CB 1.701 43.868 42.059 0.181 0.000 1.236 135 L HN 0.145 nan 8.230 nan 0.000 0.419 136 P HA -0.000 nan 4.420 nan 0.000 0.264 136 P C 0.136 177.444 177.300 0.013 0.000 1.193 136 P CA 0.076 63.198 63.100 0.036 0.000 0.763 136 P CB 0.889 32.602 31.700 0.022 0.000 0.810 137 V N 0.000 119.914 119.914 -0.000 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 137 V CB 0.000 31.793 31.823 -0.049 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556