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 1x99_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHXSYSITLR VYQTNRDRGY FSIVEKTVWH FANGGTWSEA NGAHTLTXGG DATA SEQUENCE SGTSGXLRFX STKGERITVA VGVHNYKRWC DVVTGLKPDE TALVINPQYY DATA SEQUENCE NNGGRDYVRE KQLAEYSVTS AIGTKVEVVY TVAEGNNLEA NVIFS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.821 174.900 -0.132 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.079 0.000 0.502 5 Y N 1.551 121.867 120.300 0.026 0.000 2.462 5 Y HA 0.676 5.225 4.550 -0.001 0.000 0.346 5 Y C 0.313 176.202 175.900 -0.018 0.000 0.976 5 Y CA -0.333 57.778 58.100 0.018 0.000 1.044 5 Y CB 2.345 40.822 38.460 0.028 0.000 1.230 5 Y HN 0.760 nan 8.280 nan 0.000 0.455 6 S N 3.012 118.780 115.700 0.115 0.000 2.542 6 S HA 0.863 5.332 4.470 -0.001 0.000 0.293 6 S C -1.259 173.380 174.600 0.064 0.000 1.089 6 S CA -0.639 57.585 58.200 0.040 0.000 0.961 6 S CB 1.137 64.343 63.200 0.010 0.000 1.062 6 S HN 0.549 nan 8.310 nan 0.000 0.483 7 I N 2.242 122.816 120.570 0.006 0.000 2.447 7 I HA 0.347 4.516 4.170 -0.001 0.000 0.287 7 I C -0.593 175.543 176.117 0.031 0.000 1.023 7 I CA -0.453 60.873 61.300 0.043 0.000 1.083 7 I CB 2.470 40.487 38.000 0.029 0.000 1.245 7 I HN 0.624 nan 8.210 nan 0.000 0.434 8 T N 7.181 121.772 114.554 0.063 0.000 2.770 8 T HA 0.600 4.949 4.350 -0.001 0.000 0.283 8 T C -0.273 174.478 174.700 0.085 0.000 0.988 8 T CA -0.421 61.732 62.100 0.089 0.000 0.957 8 T CB 0.888 69.798 68.868 0.070 0.000 0.930 8 T HN 0.262 nan 8.240 nan 0.000 0.443 9 L N 3.791 125.108 121.223 0.156 0.000 2.329 9 L HA 0.635 4.974 4.340 -0.001 0.000 0.279 9 L C 0.344 177.319 176.870 0.174 0.000 1.014 9 L CA -0.922 54.004 54.840 0.142 0.000 0.814 9 L CB 1.714 43.890 42.059 0.195 0.000 1.257 9 L HN 0.364 nan 8.230 nan 0.000 0.424 10 R N 1.849 122.433 120.500 0.140 0.000 2.599 10 R HA 0.637 4.976 4.340 -0.001 0.000 0.295 10 R C -1.240 175.137 176.300 0.129 0.000 0.963 10 R CA -0.797 55.372 56.100 0.114 0.000 0.883 10 R CB 2.753 33.098 30.300 0.074 0.000 1.171 10 R HN 0.296 nan 8.270 nan 0.000 0.450 11 V N 3.981 123.936 119.914 0.068 0.000 2.394 11 V HA 0.315 4.434 4.120 -0.001 0.000 0.282 11 V C -0.961 175.102 176.094 -0.052 0.000 1.031 11 V CA -0.598 61.759 62.300 0.096 0.000 0.881 11 V CB 0.882 32.808 31.823 0.172 0.000 0.982 11 V HN 0.586 nan 8.190 nan 0.000 0.451 12 Y N 3.224 123.559 120.300 0.059 0.000 2.328 12 Y HA 0.532 5.083 4.550 0.002 0.000 0.337 12 Y C 0.412 176.375 175.900 0.106 0.000 0.966 12 Y CA -0.555 57.583 58.100 0.063 0.000 1.136 12 Y CB 1.609 40.083 38.460 0.025 0.000 1.170 12 Y HN 0.545 nan 8.280 nan 0.000 0.470 13 Q N 1.488 121.415 119.800 0.212 0.000 2.331 13 Q HA 0.322 4.662 4.340 -0.001 0.000 0.267 13 Q C 0.180 176.296 176.000 0.193 0.000 1.006 13 Q CA -0.371 55.545 55.803 0.189 0.000 0.818 13 Q CB 2.040 30.809 28.738 0.052 0.000 1.276 13 Q HN 0.884 nan 8.270 nan 0.000 0.450 14 T N -1.911 112.751 114.554 0.180 0.000 2.958 14 T HA 0.112 4.461 4.350 -0.001 0.000 0.256 14 T C 0.267 175.040 174.700 0.122 0.000 0.983 14 T CA -0.121 62.065 62.100 0.144 0.000 0.924 14 T CB 0.298 69.236 68.868 0.116 0.000 1.136 14 T HN 0.326 nan 8.240 nan 0.000 0.506 15 N N 1.429 120.210 118.700 0.134 0.000 2.531 15 N HA 0.306 5.046 4.740 -0.001 0.000 0.268 15 N C 0.990 176.568 175.510 0.114 0.000 1.023 15 N CA -0.719 52.397 53.050 0.110 0.000 0.896 15 N CB 1.413 39.963 38.487 0.105 0.000 1.233 15 N HN -0.002 nan 8.380 nan 0.000 0.512 16 R N 1.915 122.470 120.500 0.092 0.000 2.159 16 R HA -0.072 4.267 4.340 -0.001 0.000 0.237 16 R C 0.094 176.429 176.300 0.059 0.000 1.131 16 R CA 0.905 57.052 56.100 0.079 0.000 0.982 16 R CB -0.332 29.999 30.300 0.051 0.000 0.868 16 R HN 0.516 nan 8.270 nan 0.000 0.453 17 D N 0.846 121.279 120.400 0.055 0.000 2.263 17 D HA -0.096 4.543 4.640 -0.001 0.000 0.208 17 D C 1.440 177.767 176.300 0.046 0.000 0.971 17 D CA 0.736 54.762 54.000 0.043 0.000 0.867 17 D CB -0.052 40.774 40.800 0.043 0.000 0.929 17 D HN 0.056 nan 8.370 nan 0.000 0.492 18 R N 0.460 121.006 120.500 0.076 0.000 2.313 18 R HA 0.270 4.610 4.340 -0.001 0.000 0.199 18 R C 1.277 177.556 176.300 -0.035 0.000 0.958 18 R CA 0.336 56.490 56.100 0.090 0.000 1.047 18 R CB -0.758 29.686 30.300 0.239 0.000 0.955 18 R HN 0.138 nan 8.270 nan 0.000 0.481 19 G N 0.914 109.692 108.800 -0.037 0.000 2.752 19 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.234 19 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.234 19 G C -1.213 173.636 174.900 -0.085 0.000 1.367 19 G CA -0.283 44.760 45.100 -0.096 0.000 0.879 19 G HN 0.323 nan 8.290 nan 0.000 0.563 20 Y N -0.307 119.827 120.300 -0.277 0.000 2.335 20 Y HA 0.689 5.239 4.550 -0.000 0.000 0.338 20 Y C 0.041 175.738 175.900 -0.340 0.000 0.977 20 Y CA -1.256 56.721 58.100 -0.206 0.000 1.114 20 Y CB 0.917 39.312 38.460 -0.108 0.000 1.182 20 Y HN 0.471 nan 8.280 nan 0.000 0.463 21 F N 3.607 123.173 119.950 -0.640 0.000 2.385 21 F HA 0.522 5.049 4.527 0.001 0.000 0.336 21 F C 0.380 175.975 175.800 -0.341 0.000 1.100 21 F CA -0.090 57.600 58.000 -0.517 0.000 1.116 21 F CB 1.472 39.892 39.000 -0.967 0.000 1.166 21 F HN 0.483 nan 8.300 nan 0.000 0.511 22 S N 2.332 118.084 115.700 0.086 0.000 2.595 22 S HA 0.702 5.171 4.470 -0.001 0.000 0.281 22 S C -0.844 173.776 174.600 0.032 0.000 1.117 22 S CA -0.998 57.250 58.200 0.080 0.000 0.873 22 S CB 1.359 64.586 63.200 0.045 0.000 1.108 22 S HN 0.454 nan 8.310 nan 0.000 0.477 23 I N 2.264 122.733 120.570 -0.169 0.000 2.496 23 I HA 0.152 4.321 4.170 -0.001 0.000 0.285 23 I C 1.049 177.007 176.117 -0.265 0.000 1.080 23 I CA -0.330 60.690 61.300 -0.466 0.000 1.404 23 I CB 1.402 39.021 38.000 -0.635 0.000 1.403 23 I HN 0.723 nan 8.210 nan 0.000 0.539 24 V N 1.297 121.058 119.914 -0.255 0.000 3.556 24 V HA 0.434 4.553 4.120 -0.001 0.000 0.287 24 V C 0.262 176.264 176.094 -0.154 0.000 1.422 24 V CA 0.113 62.324 62.300 -0.148 0.000 1.038 24 V CB -0.068 31.710 31.823 -0.075 0.000 0.850 24 V HN 0.846 nan 8.190 nan 0.000 0.437 25 E N 0.385 120.446 120.200 -0.231 0.000 2.388 25 E HA 0.504 4.853 4.350 -0.001 0.000 0.282 25 E C -1.796 174.623 176.600 -0.302 0.000 1.026 25 E CA -0.671 55.614 56.400 -0.191 0.000 0.820 25 E CB 2.060 31.693 29.700 -0.111 0.000 1.226 25 E HN 0.371 nan 8.360 nan 0.000 0.432 26 K N 2.223 122.467 120.400 -0.259 0.000 2.601 26 K HA 0.365 4.684 4.320 -0.001 0.000 0.249 26 K C -1.116 175.456 176.600 -0.046 0.000 0.966 26 K CA -0.700 55.349 56.287 -0.397 0.000 0.827 26 K CB 2.028 34.137 32.500 -0.652 0.000 1.178 26 K HN 0.614 nan 8.250 nan 0.000 0.437 27 T N -1.733 112.909 114.554 0.146 0.000 2.932 27 T HA 0.694 5.043 4.350 -0.001 0.000 0.289 27 T C -0.315 174.637 174.700 0.420 0.000 1.039 27 T CA -0.782 61.476 62.100 0.263 0.000 1.024 27 T CB 1.647 70.634 68.868 0.199 0.000 1.090 27 T HN 0.142 nan 8.240 nan 0.000 0.496 28 V N 1.807 121.896 119.914 0.291 0.000 2.577 28 V HA 0.419 4.538 4.120 -0.001 0.000 0.303 28 V C -0.531 175.697 176.094 0.223 0.000 1.042 28 V CA -1.206 61.220 62.300 0.210 0.000 0.872 28 V CB 1.846 33.725 31.823 0.093 0.000 0.998 28 V HN 0.984 nan 8.190 nan 0.000 0.423 29 W N 5.358 126.649 121.300 -0.016 0.000 2.184 29 W HA 0.238 4.898 4.660 0.000 0.000 0.338 29 W C 1.152 177.571 176.519 -0.168 0.000 1.257 29 W CA -0.181 57.079 57.345 -0.142 0.000 1.243 29 W CB 0.909 30.198 29.460 -0.285 0.000 1.122 29 W HN 0.947 nan 8.180 nan 0.000 0.585 30 H N 3.173 121.593 119.070 -1.083 0.000 2.539 30 H HA 0.138 4.693 4.556 -0.000 0.000 0.269 30 H C 0.288 175.367 175.328 -0.415 0.000 0.980 30 H CA -0.226 55.420 56.048 -0.669 0.000 1.152 30 H CB -0.542 28.835 29.762 -0.641 0.000 1.407 30 H HN 0.217 nan 8.280 nan 0.000 0.564 31 F N 1.250 120.607 119.950 -0.988 0.000 2.435 31 F HA 0.289 4.815 4.527 -0.002 0.000 0.316 31 F C 1.446 177.112 175.800 -0.223 0.000 1.220 31 F CA -0.118 57.603 58.000 -0.464 0.000 1.241 31 F CB 0.550 39.368 39.000 -0.303 0.000 1.234 31 F HN 0.266 nan 8.300 nan 0.000 0.569 32 A N 2.066 124.902 122.820 0.025 0.000 2.822 32 A HA -0.345 3.975 4.320 -0.001 0.000 0.287 32 A C 0.833 178.387 177.584 -0.050 0.000 1.479 32 A CA 1.085 53.093 52.037 -0.049 0.000 0.779 32 A CB -2.320 16.682 19.000 0.004 0.000 1.022 32 A HN 1.053 nan 8.150 nan 0.000 0.532 33 N N -3.057 115.615 118.700 -0.047 0.000 2.782 33 N HA -0.188 4.551 4.740 -0.001 0.000 0.251 33 N C 1.101 176.599 175.510 -0.020 0.000 1.101 33 N CA 1.537 54.569 53.050 -0.030 0.000 0.764 33 N CB -0.998 37.472 38.487 -0.027 0.000 1.122 33 N HN 2.725 nan 8.380 nan 0.000 0.561 34 G N -1.265 107.519 108.800 -0.027 0.000 2.552 34 G HA2 0.129 4.088 3.960 -0.001 0.000 0.265 34 G HA3 0.129 4.088 3.960 -0.001 0.000 0.265 34 G C 0.163 175.047 174.900 -0.027 0.000 1.234 34 G CA 0.235 45.317 45.100 -0.030 0.000 0.944 34 G HN 1.308 nan 8.290 nan 0.000 0.568 35 G N -3.221 105.559 108.800 -0.034 0.000 2.315 35 G HA2 0.803 4.762 3.960 -0.001 0.000 0.294 35 G HA3 0.803 4.762 3.960 -0.001 0.000 0.294 35 G C -0.573 174.285 174.900 -0.070 0.000 1.300 35 G CA 0.820 45.881 45.100 -0.065 0.000 0.843 35 G HN 2.707 nan 8.290 nan 0.000 0.527 36 T N -2.829 111.654 114.554 -0.119 0.000 2.923 36 T HA 0.619 4.969 4.350 -0.001 0.000 0.311 36 T C -1.427 173.188 174.700 -0.141 0.000 1.183 36 T CA -0.642 61.423 62.100 -0.058 0.000 1.020 36 T CB 1.832 70.702 68.868 0.004 0.000 1.165 36 T HN 0.658 nan 8.240 nan 0.000 0.482 37 W N 1.922 123.239 121.300 0.027 0.000 2.381 37 W HA 0.629 5.287 4.660 -0.002 0.000 0.329 37 W C 0.665 177.207 176.519 0.038 0.000 1.157 37 W CA -0.091 57.275 57.345 0.035 0.000 1.240 37 W CB 1.700 31.179 29.460 0.032 0.000 1.199 37 W HN 1.032 nan 8.180 nan 0.000 0.579 38 S N 0.658 116.553 115.700 0.325 0.000 2.627 38 S HA 0.679 5.148 4.470 -0.001 0.000 0.283 38 S C -1.158 173.554 174.600 0.187 0.000 1.127 38 S CA -1.294 57.023 58.200 0.196 0.000 0.863 38 S CB 2.280 65.543 63.200 0.105 0.000 1.121 38 S HN 0.522 nan 8.310 nan 0.000 0.479 39 E N -0.162 120.088 120.200 0.084 0.000 2.234 39 E HA 0.721 5.070 4.350 -0.001 0.000 0.266 39 E C -1.105 175.471 176.600 -0.040 0.000 0.877 39 E CA -1.089 55.295 56.400 -0.027 0.000 0.758 39 E CB 2.152 31.826 29.700 -0.044 0.000 1.170 39 E HN 0.932 nan 8.360 nan 0.000 0.415 40 A N 1.574 124.348 122.820 -0.076 0.000 2.566 40 A HA 0.605 4.924 4.320 -0.001 0.000 0.297 40 A C 0.240 177.788 177.584 -0.060 0.000 1.059 40 A CA -0.002 52.007 52.037 -0.047 0.000 0.691 40 A CB 0.730 19.721 19.000 -0.016 0.000 1.282 40 A HN 0.953 nan 8.150 nan 0.000 0.401 41 N N -0.113 118.561 118.700 -0.043 0.000 2.708 41 N HA 0.228 4.968 4.740 -0.001 0.000 0.249 41 N C 2.197 177.673 175.510 -0.057 0.000 1.097 41 N CA 2.147 55.175 53.050 -0.037 0.000 0.710 41 N CB -1.726 36.748 38.487 -0.021 0.000 1.032 41 N HN 2.882 nan 8.380 nan 0.000 0.551 42 G N -4.100 104.647 108.800 -0.088 0.000 2.155 42 G HA2 0.261 4.220 3.960 -0.001 0.000 0.257 42 G HA3 0.261 4.220 3.960 -0.001 0.000 0.257 42 G C 0.434 175.232 174.900 -0.170 0.000 0.983 42 G CA 1.669 46.701 45.100 -0.113 0.000 0.676 42 G HN 2.517 nan 8.290 nan 0.000 0.528 43 A N -0.086 122.618 122.820 -0.193 0.000 2.330 43 A HA 0.829 5.149 4.320 -0.001 0.000 0.329 43 A C -0.303 177.100 177.584 -0.302 0.000 1.135 43 A CA -0.656 51.289 52.037 -0.153 0.000 0.817 43 A CB 0.939 19.922 19.000 -0.028 0.000 1.269 43 A HN 0.442 nan 8.150 nan 0.000 0.469 44 H N 0.763 119.907 119.070 0.124 0.000 2.539 44 H HA 0.424 4.979 4.556 -0.001 0.000 0.332 44 H C -0.907 174.609 175.328 0.314 0.000 1.031 44 H CA -0.110 56.068 56.048 0.216 0.000 1.206 44 H CB 1.673 31.535 29.762 0.167 0.000 1.446 44 H HN 0.567 nan 8.280 nan 0.000 0.496 45 T N 4.199 118.972 114.554 0.365 0.000 2.779 45 T HA 0.191 4.541 4.350 -0.001 0.000 0.280 45 T C -0.049 174.657 174.700 0.010 0.000 0.987 45 T CA -0.662 61.542 62.100 0.173 0.000 0.966 45 T CB 1.226 70.141 68.868 0.079 0.000 0.933 45 T HN 0.210 nan 8.240 nan 0.000 0.442 46 L N 4.348 125.347 121.223 -0.373 0.000 2.257 46 L HA 0.581 4.920 4.340 -0.001 0.000 0.290 46 L C 0.125 176.773 176.870 -0.370 0.000 1.044 46 L CA 0.377 54.720 54.840 -0.828 0.000 0.810 46 L CB 0.645 41.921 42.059 -1.305 0.000 1.193 46 L HN 0.603 nan 8.230 nan 0.000 0.425 50 G N -0.276 108.595 108.800 0.118 0.000 2.356 50 G HA2 0.531 4.490 3.960 -0.001 0.000 0.294 50 G HA3 0.531 4.490 3.960 -0.001 0.000 0.294 50 G C -0.852 174.151 174.900 0.171 0.000 1.423 50 G CA 0.405 45.613 45.100 0.179 0.000 0.806 50 G HN 0.951 nan 8.290 nan 0.000 0.527 51 S N -1.103 114.675 115.700 0.130 0.000 2.560 51 S HA 0.484 4.954 4.470 -0.001 0.000 0.284 51 S C 1.441 175.975 174.600 -0.110 0.000 1.327 51 S CA 1.740 59.821 58.200 -0.200 0.000 1.055 51 S CB 0.462 63.347 63.200 -0.524 0.000 0.868 51 S HN 2.607 nan 8.310 nan 0.000 0.506 52 G N 2.121 110.907 108.800 -0.023 0.000 2.159 52 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.170 52 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.170 52 G C 0.149 175.260 174.900 0.353 0.000 1.007 52 G CA 0.195 45.396 45.100 0.168 0.000 0.672 52 G HN 1.031 nan 8.290 nan 0.000 0.507 53 T N -0.813 113.912 114.554 0.285 0.000 2.645 53 T HA 0.903 5.253 4.350 -0.001 0.000 0.273 53 T C -0.139 174.754 174.700 0.321 0.000 0.960 53 T CA 1.166 63.465 62.100 0.332 0.000 1.051 53 T CB 1.748 70.727 68.868 0.186 0.000 1.366 53 T HN 1.731 nan 8.240 nan 0.000 0.536 54 S N -1.381 114.470 115.700 0.250 0.000 2.636 54 S HA 0.799 5.269 4.470 -0.001 0.000 0.266 54 S C -0.501 174.142 174.600 0.071 0.000 1.147 54 S CA -0.264 57.995 58.200 0.098 0.000 0.815 54 S CB 1.052 64.380 63.200 0.213 0.000 1.119 54 S HN 1.346 nan 8.310 nan 0.000 0.470 58 R N 1.826 122.118 120.500 -0.347 0.000 2.346 58 R HA 0.797 5.136 4.340 -0.001 0.000 0.311 58 R C -1.349 174.775 176.300 -0.293 0.000 0.983 58 R CA -0.228 55.781 56.100 -0.153 0.000 0.880 58 R CB 1.116 31.379 30.300 -0.062 0.000 1.100 58 R HN 0.377 nan 8.270 nan 0.000 0.453 62 T N -0.879 113.509 114.554 -0.276 0.000 3.025 62 T HA 0.047 4.396 4.350 -0.001 0.000 0.270 62 T C 0.957 175.580 174.700 -0.128 0.000 1.126 62 T CA 1.143 63.160 62.100 -0.138 0.000 1.105 62 T CB -0.620 68.201 68.868 -0.077 0.000 0.884 62 T HN 0.670 nan 8.240 nan 0.000 0.522 63 K N 0.622 120.917 120.400 -0.175 0.000 2.372 63 K HA 0.397 4.716 4.320 -0.001 0.000 0.200 63 K C 1.341 177.884 176.600 -0.095 0.000 1.022 63 K CA 0.206 56.423 56.287 -0.116 0.000 1.125 63 K CB 0.353 32.789 32.500 -0.107 0.000 0.855 63 K HN 0.439 nan 8.250 nan 0.000 0.524 64 G N 2.383 111.116 108.800 -0.112 0.000 2.136 64 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.242 64 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.242 64 G C -0.265 174.619 174.900 -0.028 0.000 0.989 64 G CA 0.088 45.152 45.100 -0.060 0.000 0.682 64 G HN 0.447 nan 8.290 nan 0.000 0.522 65 E N 0.289 120.460 120.200 -0.048 0.000 2.289 65 E HA 0.531 4.881 4.350 -0.001 0.000 0.278 65 E C 0.455 177.156 176.600 0.169 0.000 1.032 65 E CA -0.687 55.754 56.400 0.069 0.000 0.854 65 E CB 0.410 30.186 29.700 0.126 0.000 1.046 65 E HN 0.412 nan 8.360 nan 0.000 0.409 66 R N 4.440 125.048 120.500 0.179 0.000 2.387 66 R HA 0.553 4.893 4.340 -0.001 0.000 0.314 66 R C -0.626 175.805 176.300 0.219 0.000 0.958 66 R CA -0.471 55.747 56.100 0.197 0.000 0.846 66 R CB 1.257 31.627 30.300 0.116 0.000 1.147 66 R HN 0.495 nan 8.270 nan 0.000 0.447 67 I N 1.465 122.197 120.570 0.270 0.000 2.722 67 I HA 0.302 4.472 4.170 -0.001 0.000 0.295 67 I C -0.213 176.051 176.117 0.244 0.000 1.161 67 I CA -0.804 60.629 61.300 0.221 0.000 1.032 67 I CB 2.770 40.887 38.000 0.195 0.000 1.244 67 I HN 0.625 nan 8.210 nan 0.000 0.421 68 T N 2.236 116.890 114.554 0.166 0.000 2.888 68 T HA 0.765 5.114 4.350 -0.001 0.000 0.284 68 T C -0.655 174.113 174.700 0.114 0.000 1.017 68 T CA -0.771 61.422 62.100 0.155 0.000 1.022 68 T CB 2.025 70.959 68.868 0.111 0.000 1.013 68 T HN 0.202 nan 8.240 nan 0.000 0.465 69 V N 1.730 121.717 119.914 0.123 0.000 2.448 69 V HA 0.767 4.886 4.120 -0.001 0.000 0.295 69 V C 0.125 176.202 176.094 -0.027 0.000 1.025 69 V CA -0.901 61.415 62.300 0.028 0.000 0.859 69 V CB 1.223 33.091 31.823 0.075 0.000 0.988 69 V HN 1.308 nan 8.190 nan 0.000 0.431 70 A N 4.880 127.610 122.820 -0.150 0.000 2.342 70 A HA 0.955 5.274 4.320 -0.001 0.000 0.323 70 A C -0.621 176.612 177.584 -0.585 0.000 1.125 70 A CA -0.566 51.272 52.037 -0.333 0.000 0.785 70 A CB 1.720 20.428 19.000 -0.487 0.000 1.221 70 A HN 1.429 nan 8.150 nan 0.000 0.463 71 V N -0.355 119.181 119.914 -0.630 0.000 2.925 71 V HA 1.052 5.172 4.120 -0.001 0.000 0.311 71 V C 0.022 175.557 176.094 -0.932 0.000 1.104 71 V CA 0.183 62.043 62.300 -0.733 0.000 0.954 71 V CB 1.284 32.946 31.823 -0.269 0.000 1.022 71 V HN 1.966 nan 8.190 nan 0.000 0.427 72 G N 1.049 109.154 108.800 -1.160 0.000 2.490 72 G HA2 0.615 4.574 3.960 -0.001 0.000 0.308 72 G HA3 0.615 4.574 3.960 -0.001 0.000 0.308 72 G C -1.926 172.741 174.900 -0.388 0.000 1.286 72 G CA -0.174 44.507 45.100 -0.698 0.000 0.825 72 G HN 1.316 nan 8.290 nan 0.000 0.479 73 V N 0.530 120.442 119.914 -0.003 0.000 2.531 73 V HA 0.618 4.737 4.120 -0.001 0.000 0.301 73 V C -1.089 175.114 176.094 0.182 0.000 1.034 73 V CA -0.651 61.644 62.300 -0.008 0.000 0.865 73 V CB 1.562 33.123 31.823 -0.438 0.000 0.995 73 V HN 0.976 nan 8.190 nan 0.000 0.424 74 H N 4.404 123.525 119.070 0.085 0.000 2.589 74 H HA 0.400 4.955 4.556 -0.002 0.000 0.335 74 H C 0.444 175.686 175.328 -0.142 0.000 1.019 74 H CA -0.228 55.800 56.048 -0.034 0.000 1.213 74 H CB 0.764 30.463 29.762 -0.104 0.000 1.472 74 H HN 0.780 nan 8.280 nan 0.000 0.508 75 N N 4.602 122.837 118.700 -0.774 0.000 2.714 75 N HA -0.302 4.437 4.740 -0.001 0.000 0.252 75 N C -0.743 174.561 175.510 -0.342 0.000 1.014 75 N CA 1.086 53.736 53.050 -0.668 0.000 0.735 75 N CB -0.634 37.521 38.487 -0.553 0.000 0.924 75 N HN 0.878 nan 8.380 nan 0.000 0.540 76 Y N -3.856 116.333 120.300 -0.186 0.000 4.907 76 Y HA -0.310 4.239 4.550 -0.003 0.000 0.246 76 Y C 0.212 176.036 175.900 -0.127 0.000 0.968 76 Y CA 1.120 59.126 58.100 -0.156 0.000 1.961 76 Y CB -1.535 36.933 38.460 0.014 0.000 1.487 76 Y HN 0.245 nan 8.280 nan 0.000 0.575 77 K N 1.472 121.843 120.400 -0.049 0.000 2.318 77 K HA 0.515 4.834 4.320 -0.001 0.000 0.249 77 K C 0.053 176.624 176.600 -0.049 0.000 0.942 77 K CA -1.289 54.985 56.287 -0.022 0.000 0.808 77 K CB 1.699 34.207 32.500 0.014 0.000 1.189 77 K HN 0.030 nan 8.250 nan 0.000 0.428 78 R N 2.611 123.030 120.500 -0.136 0.000 2.694 78 R HA 0.216 4.555 4.340 -0.001 0.000 0.268 78 R C -0.673 175.595 176.300 -0.054 0.000 1.061 78 R CA 0.019 55.978 56.100 -0.234 0.000 1.133 78 R CB 0.372 30.243 30.300 -0.716 0.000 1.020 78 R HN 0.795 nan 8.270 nan 0.000 0.475 79 W N 0.964 122.169 121.300 -0.159 0.000 3.062 79 W HA 0.587 5.244 4.660 -0.005 0.000 0.336 79 W C -1.540 174.983 176.519 0.005 0.000 1.224 79 W CA -1.204 56.082 57.345 -0.097 0.000 1.159 79 W CB 0.688 30.072 29.460 -0.126 0.000 1.454 79 W HN 0.921 nan 8.180 nan 0.000 0.569 80 C N 0.670 120.115 119.300 0.241 0.000 3.311 80 C HA 0.810 5.269 4.460 -0.001 0.000 0.325 80 C C -1.401 173.582 174.990 -0.012 0.000 1.352 80 C CA -0.435 58.570 59.018 -0.021 0.000 1.308 80 C CB 1.631 29.422 27.740 0.084 0.000 1.619 80 C HN 0.835 nan 8.230 nan 0.000 0.469 81 D N -0.604 119.640 120.400 -0.260 0.000 2.663 81 D HA 0.696 5.335 4.640 -0.001 0.000 0.233 81 D C -1.665 174.354 176.300 -0.468 0.000 1.240 81 D CA -0.225 53.424 54.000 -0.586 0.000 0.774 81 D CB 2.346 43.060 40.800 -0.143 0.000 1.443 81 D HN 0.762 nan 8.370 nan 0.000 0.441 82 V N 1.683 121.236 119.914 -0.603 0.000 2.588 82 V HA 0.620 4.739 4.120 -0.001 0.000 0.304 82 V C -0.490 175.584 176.094 -0.033 0.000 1.042 82 V CA -0.764 61.435 62.300 -0.168 0.000 0.877 82 V CB 1.847 33.656 31.823 -0.022 0.000 0.996 82 V HN 0.492 nan 8.190 nan 0.000 0.425 83 V N 3.797 123.730 119.914 0.032 0.000 2.448 83 V HA 0.682 4.802 4.120 -0.001 0.000 0.295 83 V C 0.347 176.487 176.094 0.078 0.000 1.025 83 V CA -0.295 62.043 62.300 0.064 0.000 0.859 83 V CB 1.932 33.792 31.823 0.061 0.000 0.988 83 V HN 1.056 nan 8.190 nan 0.000 0.431 84 T N 0.263 114.867 114.554 0.083 0.000 2.919 84 T HA 0.707 5.056 4.350 -0.001 0.000 0.282 84 T C 0.880 175.629 174.700 0.082 0.000 1.020 84 T CA 0.002 62.157 62.100 0.091 0.000 0.994 84 T CB 1.625 70.546 68.868 0.090 0.000 1.180 84 T HN 1.959 nan 8.240 nan 0.000 0.566 85 G N 0.290 109.143 108.800 0.087 0.000 2.176 85 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.252 85 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.252 85 G C -0.077 174.860 174.900 0.062 0.000 1.024 85 G CA 0.220 45.362 45.100 0.070 0.000 0.755 85 G HN 0.879 nan 8.290 nan 0.000 0.507 86 L N -0.103 121.163 121.223 0.072 0.000 2.380 86 L HA 0.340 4.680 4.340 -0.001 0.000 0.273 86 L C 1.188 178.088 176.870 0.051 0.000 1.138 86 L CA -0.379 54.497 54.840 0.059 0.000 0.832 86 L CB 0.677 42.778 42.059 0.070 0.000 1.124 86 L HN 0.110 nan 8.230 nan 0.000 0.454 87 K N 3.594 124.017 120.400 0.038 0.000 2.219 87 K HA 0.131 4.451 4.320 -0.001 0.000 0.258 87 K C -1.545 175.074 176.600 0.030 0.000 1.008 87 K CA -1.363 54.942 56.287 0.031 0.000 0.928 87 K CB 0.423 32.938 32.500 0.023 0.000 0.983 87 K HN 0.271 nan 8.250 nan 0.000 0.484 88 P HA -0.214 nan 4.420 nan 0.000 0.216 88 P C 0.328 177.640 177.300 0.020 0.000 1.150 88 P CA 1.421 64.534 63.100 0.021 0.000 0.843 88 P CB 0.085 31.794 31.700 0.015 0.000 0.787 89 D N -1.035 119.377 120.400 0.019 0.000 2.340 89 D HA -0.076 4.563 4.640 -0.001 0.000 0.220 89 D C 0.291 176.605 176.300 0.022 0.000 1.039 89 D CA 0.294 54.305 54.000 0.019 0.000 0.866 89 D CB -0.936 39.874 40.800 0.016 0.000 0.913 89 D HN 0.200 nan 8.370 nan 0.000 0.523 90 E N 1.356 121.571 120.200 0.026 0.000 1.979 90 E HA 0.130 4.479 4.350 -0.001 0.000 0.285 90 E C 0.144 176.764 176.600 0.034 0.000 1.188 90 E CA -0.246 56.171 56.400 0.028 0.000 1.214 90 E CB 0.118 29.835 29.700 0.027 0.000 1.210 90 E HN 0.334 nan 8.360 nan 0.000 0.477 91 T N -2.375 112.198 114.554 0.033 0.000 2.788 91 T HA 0.304 4.654 4.350 -0.001 0.000 0.287 91 T C 1.449 176.175 174.700 0.044 0.000 1.007 91 T CA -0.273 61.846 62.100 0.033 0.000 1.005 91 T CB 1.617 70.501 68.868 0.028 0.000 1.012 91 T HN 0.203 nan 8.240 nan 0.000 0.530 92 A N 0.577 123.422 122.820 0.041 0.000 1.972 92 A HA 0.012 4.332 4.320 -0.001 0.000 0.219 92 A C 2.217 179.857 177.584 0.092 0.000 1.169 92 A CA 1.516 53.590 52.037 0.063 0.000 0.635 92 A CB -1.098 17.925 19.000 0.038 0.000 0.810 92 A HN 0.940 nan 8.150 nan 0.000 0.446 93 L N -0.306 120.967 121.223 0.083 0.000 2.127 93 L HA -0.139 4.200 4.340 -0.001 0.000 0.211 93 L C 2.171 179.104 176.870 0.105 0.000 1.089 93 L CA 1.451 56.354 54.840 0.105 0.000 0.757 93 L CB -0.101 42.007 42.059 0.081 0.000 0.899 93 L HN 0.209 nan 8.230 nan 0.000 0.434 94 V N -0.135 119.824 119.914 0.074 0.000 2.407 94 V HA -0.206 3.914 4.120 -0.001 0.000 0.245 94 V C 2.341 178.460 176.094 0.043 0.000 1.041 94 V CA 1.245 63.579 62.300 0.056 0.000 1.040 94 V CB -0.284 31.561 31.823 0.036 0.000 0.671 94 V HN 0.331 nan 8.190 nan 0.000 0.455 95 I N 0.441 121.042 120.570 0.051 0.000 2.480 95 I HA -0.082 4.087 4.170 -0.001 0.000 0.251 95 I C 2.350 178.513 176.117 0.076 0.000 1.124 95 I CA 1.128 62.446 61.300 0.031 0.000 1.444 95 I CB -1.517 36.521 38.000 0.064 0.000 1.098 95 I HN 0.339 nan 8.210 nan 0.000 0.428 96 N N 1.686 120.481 118.700 0.158 0.000 2.104 96 N HA -0.130 4.609 4.740 -0.001 0.000 0.190 96 N C -0.914 174.626 175.510 0.049 0.000 1.024 96 N CA 1.577 54.764 53.050 0.229 0.000 0.853 96 N CB -1.021 37.612 38.487 0.243 0.000 1.008 96 N HN 0.161 nan 8.380 nan 0.000 0.424 97 P HA -0.039 nan 4.420 nan 0.000 0.225 97 P C 0.891 178.033 177.300 -0.263 0.000 1.148 97 P CA 1.031 63.941 63.100 -0.317 0.000 0.779 97 P CB -0.057 31.688 31.700 0.075 0.000 0.780 98 Q N -2.036 117.631 119.800 -0.223 0.000 2.437 98 Q HA -0.122 4.218 4.340 -0.001 0.000 0.210 98 Q C 1.068 176.770 176.000 -0.498 0.000 0.972 98 Q CA 0.947 56.559 55.803 -0.318 0.000 0.903 98 Q CB -0.450 28.080 28.738 -0.346 0.000 0.967 98 Q HN 0.438 nan 8.270 nan 0.000 0.486 99 Y N -1.431 118.596 120.300 -0.455 0.000 2.583 99 Y HA -0.030 4.519 4.550 -0.002 0.000 0.293 99 Y C 0.000 175.265 175.900 -1.059 0.000 1.157 99 Y CA 0.228 57.855 58.100 -0.789 0.000 1.315 99 Y CB 0.341 38.230 38.460 -0.952 0.000 1.021 99 Y HN 0.019 nan 8.280 nan 0.000 0.536 100 Y N -1.144 118.938 120.300 -0.363 0.000 2.602 100 Y HA 0.300 4.851 4.550 0.000 0.000 0.342 100 Y C 0.461 176.312 175.900 -0.082 0.000 1.029 100 Y CA -2.311 55.637 58.100 -0.254 0.000 1.080 100 Y CB 0.851 39.020 38.460 -0.485 0.000 1.284 100 Y HN -0.120 nan 8.280 nan 0.000 0.485 101 N N 1.946 120.794 118.700 0.247 0.000 2.735 101 N HA -0.254 4.485 4.740 -0.001 0.000 0.248 101 N C -0.996 174.567 175.510 0.088 0.000 1.083 101 N CA 1.077 54.249 53.050 0.203 0.000 0.703 101 N CB -1.238 37.404 38.487 0.259 0.000 1.005 101 N HN 0.855 nan 8.380 nan 0.000 0.550 102 N N -2.283 116.436 118.700 0.032 0.000 2.727 102 N HA -0.171 4.569 4.740 -0.001 0.000 0.251 102 N C 0.969 176.463 175.510 -0.027 0.000 1.040 102 N CA 1.130 54.176 53.050 -0.008 0.000 0.712 102 N CB -1.403 37.091 38.487 0.012 0.000 0.912 102 N HN 0.696 nan 8.380 nan 0.000 0.545 103 G N -1.135 107.623 108.800 -0.069 0.000 3.042 103 G HA2 0.407 4.366 3.960 -0.001 0.000 0.212 103 G HA3 0.407 4.366 3.960 -0.001 0.000 0.212 103 G C 1.224 176.051 174.900 -0.122 0.000 1.166 103 G CA 0.814 45.861 45.100 -0.088 0.000 0.767 103 G HN 0.917 nan 8.290 nan 0.000 0.546 104 G N 0.208 108.941 108.800 -0.111 0.000 2.253 104 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.209 104 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.209 104 G C 1.049 175.918 174.900 -0.051 0.000 0.997 104 G CA 0.107 45.159 45.100 -0.080 0.000 0.640 104 G HN 0.480 nan 8.290 nan 0.000 0.496 105 R N 0.239 120.592 120.500 -0.245 0.000 2.535 105 R HA 0.257 4.596 4.340 -0.001 0.000 0.323 105 R C 0.981 177.019 176.300 -0.437 0.000 0.979 105 R CA 0.384 56.239 56.100 -0.409 0.000 1.120 105 R CB 0.277 29.987 30.300 -0.983 0.000 1.306 105 R HN 0.246 nan 8.270 nan 0.000 0.540 106 D N 1.008 121.222 120.400 -0.309 0.000 2.149 106 D HA -0.243 4.397 4.640 -0.001 0.000 0.198 106 D C 1.626 177.706 176.300 -0.367 0.000 0.990 106 D CA 1.549 55.320 54.000 -0.381 0.000 0.839 106 D CB -0.301 40.352 40.800 -0.245 0.000 0.948 106 D HN 0.445 nan 8.370 nan 0.000 0.460 107 Y N -0.011 120.135 120.300 -0.258 0.000 2.165 107 Y HA -0.185 4.362 4.550 -0.004 0.000 0.286 107 Y C 2.262 178.040 175.900 -0.203 0.000 1.155 107 Y CA 0.837 58.818 58.100 -0.199 0.000 1.164 107 Y CB -0.932 37.452 38.460 -0.126 0.000 0.978 107 Y HN -0.033 nan 8.280 nan 0.000 0.513 108 V N 1.651 120.932 119.914 -1.056 0.000 2.453 108 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 108 V C 2.778 178.562 176.094 -0.518 0.000 1.048 108 V CA 2.052 63.926 62.300 -0.710 0.000 1.049 108 V CB -0.636 30.767 31.823 -0.699 0.000 0.672 108 V HN 0.598 nan 8.190 nan 0.000 0.457 109 R N 0.085 120.078 120.500 -0.846 0.000 2.091 109 R HA -0.221 4.119 4.340 -0.001 0.000 0.238 109 R C 2.100 177.843 176.300 -0.928 0.000 1.136 109 R CA 2.423 57.659 56.100 -1.441 0.000 0.959 109 R CB -0.381 28.714 30.300 -2.008 0.000 0.856 109 R HN 0.653 nan 8.270 nan 0.000 0.437 110 E N 0.062 119.827 120.200 -0.725 0.000 2.268 110 E HA -0.137 4.212 4.350 -0.001 0.000 0.195 110 E C 1.693 178.185 176.600 -0.180 0.000 0.995 110 E CA 0.946 57.035 56.400 -0.518 0.000 0.836 110 E CB 0.154 29.645 29.700 -0.349 0.000 0.763 110 E HN 0.378 nan 8.360 nan 0.000 0.491 111 K N 0.456 120.765 120.400 -0.152 0.000 2.365 111 K HA -0.073 4.246 4.320 -0.001 0.000 0.199 111 K C 0.095 176.707 176.600 0.020 0.000 1.045 111 K CA 0.385 56.654 56.287 -0.028 0.000 0.962 111 K CB 0.085 32.587 32.500 0.004 0.000 0.759 111 K HN 0.067 nan 8.250 nan 0.000 0.469 112 Q N 0.625 120.441 119.800 0.028 0.000 2.452 112 Q HA -0.176 4.163 4.340 -0.001 0.000 0.318 112 Q C -1.027 175.023 176.000 0.084 0.000 1.386 112 Q CA 0.131 55.996 55.803 0.103 0.000 0.872 112 Q CB -1.874 26.919 28.738 0.091 0.000 1.151 112 Q HN 0.338 nan 8.270 nan 0.000 0.417 113 L N -0.530 120.768 121.223 0.126 0.000 2.380 113 L HA 0.287 4.627 4.340 -0.001 0.000 0.273 113 L C 1.314 178.238 176.870 0.090 0.000 1.138 113 L CA 0.490 55.404 54.840 0.123 0.000 0.832 113 L CB 0.645 42.824 42.059 0.201 0.000 1.124 113 L HN 0.383 nan 8.230 nan 0.000 0.454 114 A N 1.832 124.690 122.820 0.064 0.000 2.275 114 A HA 0.446 4.765 4.320 -0.001 0.000 0.212 114 A C 0.703 178.445 177.584 0.263 0.000 1.201 114 A CA 0.958 53.038 52.037 0.071 0.000 0.843 114 A CB -0.136 18.870 19.000 0.011 0.000 0.873 114 A HN 0.815 nan 8.150 nan 0.000 0.492 115 E N -1.414 118.911 120.200 0.208 0.000 2.390 115 E HA 0.609 4.958 4.350 -0.001 0.000 0.280 115 E C -1.718 175.003 176.600 0.201 0.000 0.992 115 E CA -0.593 55.914 56.400 0.180 0.000 0.790 115 E CB 0.796 30.552 29.700 0.093 0.000 1.248 115 E HN 0.739 nan 8.360 nan 0.000 0.447 116 Y N 0.516 120.828 120.300 0.021 0.000 2.513 116 Y HA 0.664 5.216 4.550 0.003 0.000 0.340 116 Y C -0.583 175.294 175.900 -0.038 0.000 1.055 116 Y CA -0.350 57.752 58.100 0.003 0.000 1.020 116 Y CB 2.583 41.051 38.460 0.014 0.000 1.301 116 Y HN 0.782 nan 8.280 nan 0.000 0.453 117 S N 4.317 119.789 115.700 -0.380 0.000 2.548 117 S HA 0.845 5.315 4.470 -0.001 0.000 0.276 117 S C -2.252 172.178 174.600 -0.284 0.000 1.129 117 S CA -0.498 57.574 58.200 -0.214 0.000 0.931 117 S CB 1.380 64.479 63.200 -0.168 0.000 1.068 117 S HN 0.857 nan 8.310 nan 0.000 0.480 118 V N 3.600 123.461 119.914 -0.088 0.000 3.048 118 V HA 0.733 4.852 4.120 -0.001 0.000 0.303 118 V C -1.105 174.980 176.094 -0.015 0.000 1.214 118 V CA -0.244 62.035 62.300 -0.034 0.000 0.984 118 V CB 2.462 34.350 31.823 0.108 0.000 1.054 118 V HN 0.918 nan 8.190 nan 0.000 0.430 119 T N 4.216 118.768 114.554 -0.004 0.000 2.779 119 T HA 0.495 4.844 4.350 -0.001 0.000 0.280 119 T C 0.011 174.731 174.700 0.033 0.000 0.987 119 T CA 0.109 62.215 62.100 0.011 0.000 0.966 119 T CB 1.197 70.068 68.868 0.004 0.000 0.933 119 T HN 1.142 nan 8.240 nan 0.000 0.442 120 S N 2.401 118.131 115.700 0.050 0.000 2.589 120 S HA 0.391 4.860 4.470 -0.001 0.000 0.265 120 S C 1.844 176.477 174.600 0.054 0.000 1.342 120 S CA -0.244 57.994 58.200 0.064 0.000 1.005 120 S CB 0.544 63.798 63.200 0.090 0.000 0.909 120 S HN 0.788 nan 8.310 nan 0.000 0.555 121 A N 1.342 124.193 122.820 0.052 0.000 2.024 121 A HA -0.012 4.307 4.320 -0.001 0.000 0.220 121 A C 1.936 179.545 177.584 0.042 0.000 1.164 121 A CA 1.475 53.536 52.037 0.041 0.000 0.643 121 A CB -1.091 17.932 19.000 0.038 0.000 0.806 121 A HN 1.163 nan 8.150 nan 0.000 0.451 122 I N -5.109 115.492 120.570 0.053 0.000 3.812 122 I HA 0.503 4.672 4.170 -0.001 0.000 0.320 122 I C 1.057 177.208 176.117 0.057 0.000 1.276 122 I CA 0.588 61.919 61.300 0.051 0.000 1.164 122 I CB -0.076 37.957 38.000 0.055 0.000 1.009 122 I HN 0.307 nan 8.210 nan 0.000 0.431 123 G N 1.151 109.985 108.800 0.057 0.000 2.159 123 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.227 123 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.227 123 G C 0.149 175.091 174.900 0.070 0.000 0.986 123 G CA 0.112 45.244 45.100 0.054 0.000 0.651 123 G HN 0.417 nan 8.290 nan 0.000 0.523 124 T N 1.276 115.888 114.554 0.097 0.000 2.749 124 T HA 0.458 4.808 4.350 -0.001 0.000 0.295 124 T C 0.308 175.053 174.700 0.074 0.000 0.936 124 T CA 0.083 62.260 62.100 0.128 0.000 1.060 124 T CB 1.625 70.626 68.868 0.221 0.000 0.904 124 T HN 0.432 nan 8.240 nan 0.000 0.500 125 K N 3.092 123.519 120.400 0.045 0.000 2.172 125 K HA 0.534 4.854 4.320 -0.001 0.000 0.276 125 K C -1.139 175.406 176.600 -0.092 0.000 1.013 125 K CA -0.565 55.713 56.287 -0.016 0.000 0.913 125 K CB 0.639 33.127 32.500 -0.020 0.000 1.055 125 K HN 0.333 nan 8.250 nan 0.000 0.461 126 V N 3.746 123.566 119.914 -0.157 0.000 2.638 126 V HA 0.338 4.457 4.120 -0.001 0.000 0.306 126 V C -0.980 174.975 176.094 -0.232 0.000 1.052 126 V CA -0.872 61.219 62.300 -0.348 0.000 0.885 126 V CB 1.714 33.281 31.823 -0.426 0.000 0.999 126 V HN 0.852 nan 8.190 nan 0.000 0.424 127 E N 2.659 122.692 120.200 -0.279 0.000 2.248 127 E HA 0.701 5.050 4.350 -0.001 0.000 0.267 127 E C -1.518 174.974 176.600 -0.180 0.000 0.877 127 E CA -0.732 55.571 56.400 -0.161 0.000 0.759 127 E CB 2.930 32.547 29.700 -0.138 0.000 1.182 127 E HN 0.441 nan 8.360 nan 0.000 0.418 128 V N 2.949 122.816 119.914 -0.079 0.000 2.448 128 V HA 0.406 4.526 4.120 -0.001 0.000 0.295 128 V C -0.664 175.402 176.094 -0.045 0.000 1.025 128 V CA -0.742 61.497 62.300 -0.102 0.000 0.859 128 V CB 1.651 33.419 31.823 -0.092 0.000 0.988 128 V HN 0.413 nan 8.190 nan 0.000 0.431 129 V N 5.144 125.002 119.914 -0.092 0.000 2.482 129 V HA 0.391 4.511 4.120 -0.001 0.000 0.295 129 V C -1.032 175.041 176.094 -0.036 0.000 1.026 129 V CA -0.870 61.419 62.300 -0.017 0.000 0.856 129 V CB 1.582 33.382 31.823 -0.038 0.000 1.001 129 V HN 0.730 nan 8.190 nan 0.000 0.424 130 Y N 2.975 123.277 120.300 0.003 0.000 2.465 130 Y HA 0.229 4.777 4.550 -0.003 0.000 0.331 130 Y C 1.877 177.784 175.900 0.012 0.000 1.102 130 Y CA 0.552 58.660 58.100 0.012 0.000 1.358 130 Y CB 1.395 39.865 38.460 0.017 0.000 1.213 130 Y HN 0.817 nan 8.280 nan 0.000 0.525 131 T N -1.697 112.936 114.554 0.131 0.000 3.040 131 T HA 0.156 4.505 4.350 -0.001 0.000 0.252 131 T C 0.171 174.934 174.700 0.105 0.000 1.064 131 T CA 0.136 62.289 62.100 0.088 0.000 1.110 131 T CB -0.048 68.851 68.868 0.051 0.000 0.921 131 T HN 0.212 nan 8.240 nan 0.000 0.480 132 V N 1.793 121.795 119.914 0.146 0.000 2.349 132 V HA 0.762 4.882 4.120 -0.001 0.000 0.284 132 V C 0.604 176.805 176.094 0.179 0.000 1.014 132 V CA -0.544 61.835 62.300 0.132 0.000 0.826 132 V CB 0.824 32.712 31.823 0.109 0.000 1.009 132 V HN 0.479 nan 8.190 nan 0.000 0.431 133 A N 3.102 125.988 122.820 0.110 0.000 2.390 133 A HA 0.722 5.041 4.320 -0.001 0.000 0.232 133 A C 0.768 178.345 177.584 -0.012 0.000 1.233 133 A CA 0.723 52.776 52.037 0.027 0.000 0.907 133 A CB 0.170 19.183 19.000 0.021 0.000 0.967 133 A HN 0.905 nan 8.150 nan 0.000 0.512 134 E N -1.274 118.949 120.200 0.039 0.000 2.369 134 E HA 0.640 4.989 4.350 -0.001 0.000 0.270 134 E C 0.392 177.039 176.600 0.079 0.000 0.909 134 E CA -0.165 56.264 56.400 0.049 0.000 0.775 134 E CB 0.693 30.417 29.700 0.040 0.000 1.270 134 E HN 2.011 nan 8.360 nan 0.000 0.445 135 G N 0.612 109.476 108.800 0.107 0.000 2.615 135 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.218 135 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.218 135 G C 0.426 175.418 174.900 0.153 0.000 1.339 135 G CA 0.239 45.399 45.100 0.101 0.000 0.884 135 G HN 0.817 nan 8.290 nan 0.000 0.559 136 N N 0.529 119.236 118.700 0.011 0.000 2.254 136 N HA 0.025 4.764 4.740 -0.001 0.000 0.190 136 N C 0.414 175.918 175.510 -0.010 0.000 1.107 136 N CA 0.199 53.165 53.050 -0.141 0.000 0.869 136 N CB 0.355 38.603 38.487 -0.397 0.000 0.983 136 N HN 0.364 nan 8.380 nan 0.000 0.487 137 N N 1.326 120.049 118.700 0.038 0.000 2.851 137 N HA 0.277 5.017 4.740 -0.001 0.000 0.248 137 N C -1.206 174.359 175.510 0.092 0.000 1.221 137 N CA -0.148 52.932 53.050 0.051 0.000 0.847 137 N CB 0.231 38.732 38.487 0.023 0.000 1.150 137 N HN 0.004 nan 8.380 nan 0.000 0.507 138 L N 0.879 122.185 121.223 0.138 0.000 2.399 138 L HA 0.510 4.849 4.340 -0.001 0.000 0.266 138 L C 0.383 177.360 176.870 0.179 0.000 1.114 138 L CA -0.422 54.537 54.840 0.197 0.000 0.804 138 L CB 1.067 43.291 42.059 0.275 0.000 1.146 138 L HN 0.274 nan 8.230 nan 0.000 0.451 139 E N 1.223 121.542 120.200 0.198 0.000 2.292 139 E HA 0.755 5.104 4.350 -0.001 0.000 0.272 139 E C -1.342 175.261 176.600 0.005 0.000 0.881 139 E CA -0.791 55.664 56.400 0.092 0.000 0.754 139 E CB 2.496 32.245 29.700 0.081 0.000 1.201 139 E HN 0.630 nan 8.360 nan 0.000 0.425 140 A N 2.861 125.594 122.820 -0.144 0.000 2.539 140 A HA 0.602 4.922 4.320 -0.001 0.000 0.296 140 A C -1.243 176.272 177.584 -0.115 0.000 1.073 140 A CA -0.960 50.903 52.037 -0.289 0.000 0.700 140 A CB 1.327 19.824 19.000 -0.839 0.000 1.296 140 A HN 0.530 nan 8.150 nan 0.000 0.405 141 N N 0.297 118.947 118.700 -0.084 0.000 2.456 141 N HA 0.501 5.241 4.740 -0.001 0.000 0.288 141 N C -0.979 174.494 175.510 -0.060 0.000 1.059 141 N CA -0.239 52.821 53.050 0.016 0.000 0.946 141 N CB 1.853 40.321 38.487 -0.032 0.000 1.150 141 N HN 0.324 nan 8.380 nan 0.000 0.479 142 V N 3.487 123.395 119.914 -0.011 0.000 2.370 142 V HA 0.474 4.593 4.120 -0.001 0.000 0.283 142 V C 0.145 176.135 176.094 -0.174 0.000 1.023 142 V CA -0.595 61.601 62.300 -0.173 0.000 0.857 142 V CB 0.696 32.405 31.823 -0.190 0.000 0.985 142 V HN 0.470 nan 8.190 nan 0.000 0.443 143 I N 5.374 125.751 120.570 -0.320 0.000 2.418 143 I HA 0.475 4.644 4.170 -0.001 0.000 0.287 143 I C -0.866 175.012 176.117 -0.399 0.000 1.008 143 I CA -0.205 60.974 61.300 -0.201 0.000 1.104 143 I CB 1.560 39.473 38.000 -0.144 0.000 1.264 143 I HN 0.367 nan 8.210 nan 0.000 0.438 144 F N 4.642 124.495 119.950 -0.163 0.000 2.408 144 F HA 0.637 5.165 4.527 0.002 0.000 0.344 144 F C 0.721 176.484 175.800 -0.063 0.000 1.112 144 F CA -0.118 57.764 58.000 -0.197 0.000 1.096 144 F CB 1.778 40.595 39.000 -0.304 0.000 1.129 144 F HN 0.538 nan 8.300 nan 0.000 0.486 145 S N 0.000 115.770 115.700 0.117 0.000 2.498 145 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 145 S CA 0.000 58.257 58.200 0.095 0.000 1.107 145 S CB 0.000 63.223 63.200 0.039 0.000 0.593 145 S HN 0.000 nan 8.310 nan 0.000 0.517