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 2w6x_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIY IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKQGVRVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFFSE AIIHVLHSRH PGDFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.298 176.300 -0.003 0.000 1.140 0 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 0 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 1 V N 2.771 122.677 119.914 -0.013 0.000 2.612 1 V HA 0.496 4.616 4.120 0.001 0.000 0.301 1 V C -0.649 175.421 176.094 -0.040 0.000 1.059 1 V CA -0.582 61.722 62.300 0.006 0.000 0.886 1 V CB 1.869 33.704 31.823 0.020 0.000 1.007 1 V HN 0.816 nan 8.190 nan 0.000 0.426 2 L N 3.823 124.993 121.223 -0.089 0.000 2.417 2 L HA 0.464 4.805 4.340 0.001 0.000 0.268 2 L C 1.040 177.836 176.870 -0.123 0.000 1.158 2 L CA 0.791 55.445 54.840 -0.310 0.000 0.819 2 L CB 1.448 42.889 42.059 -1.029 0.000 1.112 2 L HN 0.912 nan 8.230 nan 0.000 0.458 3 S N 0.611 116.234 115.700 -0.129 0.000 2.614 3 S HA 0.128 4.599 4.470 0.001 0.000 0.265 3 S C 0.982 175.641 174.600 0.098 0.000 1.303 3 S CA -0.284 57.917 58.200 0.002 0.000 1.000 3 S CB 0.932 64.119 63.200 -0.021 0.000 0.935 3 S HN 0.642 nan 8.310 nan 0.000 0.551 4 E N 1.908 122.217 120.200 0.181 0.000 2.085 4 E HA -0.051 4.300 4.350 0.001 0.000 0.194 4 E C 2.029 178.733 176.600 0.173 0.000 0.994 4 E CA 1.965 58.511 56.400 0.244 0.000 0.801 4 E CB -1.176 28.619 29.700 0.158 0.000 0.743 4 E HN 0.859 nan 8.360 nan 0.000 0.453 5 G N 0.185 109.033 108.800 0.079 0.000 2.440 5 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 5 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 5 G C 1.455 176.363 174.900 0.015 0.000 1.154 5 G CA 0.924 46.047 45.100 0.037 0.000 0.767 5 G HN 0.381 nan 8.290 nan 0.000 0.552 6 E N -0.359 119.811 120.200 -0.049 0.000 2.051 6 E HA -0.142 4.208 4.350 0.001 0.000 0.192 6 E C 2.220 178.754 176.600 -0.110 0.000 0.991 6 E CA 0.895 57.207 56.400 -0.148 0.000 0.799 6 E CB -0.231 29.294 29.700 -0.292 0.000 0.748 6 E HN 0.717 nan 8.360 nan 0.000 0.449 7 W N 1.240 122.557 121.300 0.028 0.000 2.342 7 W HA -0.200 4.461 4.660 0.001 0.000 0.297 7 W C 2.565 179.128 176.519 0.074 0.000 1.213 7 W CA 0.337 57.706 57.345 0.040 0.000 1.251 7 W CB 0.000 29.480 29.460 0.033 0.000 1.136 7 W HN 0.080 nan 8.180 nan 0.000 0.526 8 Q N 0.231 120.211 119.800 0.300 0.000 2.119 8 Q HA -0.136 4.205 4.340 0.001 0.000 0.201 8 Q C 2.222 178.388 176.000 0.276 0.000 0.972 8 Q CA 1.277 57.255 55.803 0.291 0.000 0.847 8 Q CB -0.942 27.910 28.738 0.189 0.000 0.903 8 Q HN 0.462 nan 8.270 nan 0.000 0.433 9 L N -0.286 121.018 121.223 0.135 0.000 2.046 9 L HA -0.171 4.170 4.340 0.001 0.000 0.208 9 L C 2.421 179.408 176.870 0.194 0.000 1.077 9 L CA 0.774 55.678 54.840 0.108 0.000 0.747 9 L CB -0.591 41.476 42.059 0.014 0.000 0.896 9 L HN 0.025 nan 8.230 nan 0.000 0.432 10 V N 0.163 120.194 119.914 0.195 0.000 2.295 10 V HA -0.286 3.834 4.120 0.001 0.000 0.246 10 V C 2.359 178.630 176.094 0.295 0.000 1.049 10 V CA 1.712 64.158 62.300 0.243 0.000 1.024 10 V CB -0.374 31.584 31.823 0.226 0.000 0.648 10 V HN 0.351 nan 8.190 nan 0.000 0.447 11 L N -1.042 120.354 121.223 0.289 0.000 2.201 11 L HA -0.145 4.196 4.340 0.001 0.000 0.212 11 L C 2.541 179.511 176.870 0.166 0.000 1.105 11 L CA 1.312 56.287 54.840 0.225 0.000 0.775 11 L CB -0.765 41.390 42.059 0.161 0.000 0.913 11 L HN 0.459 nan 8.230 nan 0.000 0.440 12 H N -1.437 117.715 119.070 0.137 0.000 2.428 12 H HA -0.091 4.465 4.556 0.001 0.000 0.296 12 H C 2.327 177.691 175.328 0.059 0.000 1.062 12 H CA 1.479 57.578 56.048 0.086 0.000 1.350 12 H CB 0.392 30.195 29.762 0.069 0.000 1.403 12 H HN 0.156 nan 8.280 nan 0.000 0.533 13 V N 0.525 120.567 119.914 0.213 0.000 2.591 13 V HA -0.172 3.948 4.120 0.001 0.000 0.249 13 V C 2.089 178.157 176.094 -0.044 0.000 1.053 13 V CA 0.978 63.326 62.300 0.080 0.000 1.068 13 V CB -0.438 31.523 31.823 0.230 0.000 0.689 13 V HN 0.539 nan 8.190 nan 0.000 0.462 14 W N 0.408 121.657 121.300 -0.086 0.000 2.374 14 W HA -0.189 4.471 4.660 0.001 0.000 0.288 14 W C 2.342 178.754 176.519 -0.178 0.000 1.218 14 W CA 1.583 58.847 57.345 -0.135 0.000 1.245 14 W CB -0.254 29.166 29.460 -0.067 0.000 1.126 14 W HN 0.422 nan 8.180 nan 0.000 0.545 15 A N 0.630 123.426 122.820 -0.040 0.000 1.978 15 A HA -0.233 4.088 4.320 0.001 0.000 0.220 15 A C 1.960 179.405 177.584 -0.230 0.000 1.170 15 A CA 1.698 53.661 52.037 -0.123 0.000 0.636 15 A CB -0.512 18.415 19.000 -0.122 0.000 0.810 15 A HN 0.078 nan 8.150 nan 0.000 0.448 16 K N -0.434 119.765 120.400 -0.336 0.000 2.076 16 K HA 0.046 4.367 4.320 0.001 0.000 0.204 16 K C 1.953 178.220 176.600 -0.557 0.000 1.051 16 K CA 1.094 57.127 56.287 -0.424 0.000 0.949 16 K CB -1.131 30.938 32.500 -0.718 0.000 0.726 16 K HN 0.326 nan 8.250 nan 0.000 0.443 17 V N 2.272 121.657 119.914 -0.881 0.000 2.324 17 V HA -0.243 3.878 4.120 0.001 0.000 0.250 17 V C 1.938 177.512 176.094 -0.867 0.000 1.060 17 V CA 1.849 63.333 62.300 -1.361 0.000 1.042 17 V CB -0.514 30.326 31.823 -1.639 0.000 0.650 17 V HN 0.399 nan 8.190 nan 0.000 0.450 18 E N -0.173 119.676 120.200 -0.585 0.000 2.478 18 E HA -0.042 4.309 4.350 0.001 0.000 0.198 18 E C 2.182 178.676 176.600 -0.177 0.000 1.046 18 E CA 0.708 56.924 56.400 -0.307 0.000 0.870 18 E CB -0.207 29.382 29.700 -0.184 0.000 0.818 18 E HN 0.642 nan 8.360 nan 0.000 0.527 19 A N 1.504 124.225 122.820 -0.165 0.000 2.019 19 A HA -0.155 4.165 4.320 0.001 0.000 0.219 19 A C 1.065 178.637 177.584 -0.020 0.000 1.164 19 A CA 1.385 53.386 52.037 -0.059 0.000 0.644 19 A CB 0.229 19.223 19.000 -0.011 0.000 0.805 19 A HN 0.172 nan 8.150 nan 0.000 0.449 20 D N -2.065 118.327 120.400 -0.013 0.000 3.036 20 D HA 0.138 4.778 4.640 0.001 0.000 0.244 20 D C 0.326 176.677 176.300 0.085 0.000 1.337 20 D CA 0.098 54.130 54.000 0.054 0.000 0.829 20 D CB 0.186 41.041 40.800 0.093 0.000 1.478 20 D HN -0.080 nan 8.370 nan 0.000 0.570 21 V N 2.451 122.345 119.914 -0.034 0.000 2.407 21 V HA -0.091 4.029 4.120 0.001 0.000 0.248 21 V C 2.152 178.256 176.094 0.017 0.000 1.055 21 V CA 2.645 64.901 62.300 -0.073 0.000 1.049 21 V CB -0.308 31.461 31.823 -0.091 0.000 0.662 21 V HN 0.544 nan 8.190 nan 0.000 0.455 22 A N 0.132 122.969 122.820 0.028 0.000 1.883 22 A HA -0.086 4.235 4.320 0.001 0.000 0.217 22 A C 2.389 179.986 177.584 0.022 0.000 1.186 22 A CA 2.058 54.113 52.037 0.031 0.000 0.624 22 A CB -1.503 17.513 19.000 0.026 0.000 0.822 22 A HN 0.654 nan 8.150 nan 0.000 0.444 23 G N -1.369 107.441 108.800 0.018 0.000 2.418 23 G HA2 -0.231 3.729 3.960 0.001 0.000 0.217 23 G HA3 -0.231 3.729 3.960 0.001 0.000 0.217 23 G C 1.378 176.219 174.900 -0.098 0.000 1.158 23 G CA 1.340 46.412 45.100 -0.047 0.000 0.771 23 G HN 0.691 nan 8.290 nan 0.000 0.545 24 H N 0.174 119.177 119.070 -0.110 0.000 2.353 24 H HA 0.037 4.593 4.556 0.001 0.000 0.300 24 H C 2.825 178.064 175.328 -0.148 0.000 1.090 24 H CA 1.343 57.301 56.048 -0.150 0.000 1.327 24 H CB -0.398 29.233 29.762 -0.218 0.000 1.383 24 H HN 0.349 nan 8.280 nan 0.000 0.508 25 G N 0.150 108.952 108.800 0.003 0.000 2.418 25 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 25 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 25 G C 1.468 176.347 174.900 -0.035 0.000 1.158 25 G CA 0.755 45.827 45.100 -0.047 0.000 0.771 25 G HN 0.407 nan 8.290 nan 0.000 0.545 26 Q N 0.060 119.857 119.800 -0.004 0.000 2.061 26 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 26 Q C 2.300 178.279 176.000 -0.036 0.000 0.984 26 Q CA 1.554 57.357 55.803 0.000 0.000 0.846 26 Q CB -0.155 28.572 28.738 -0.019 0.000 0.902 26 Q HN 0.325 nan 8.270 nan 0.000 0.421 27 D N 0.406 120.759 120.400 -0.079 0.000 2.117 27 D HA -0.129 4.512 4.640 0.001 0.000 0.197 27 D C 1.789 178.029 176.300 -0.099 0.000 0.987 27 D CA 0.992 54.935 54.000 -0.094 0.000 0.829 27 D CB -0.133 40.583 40.800 -0.140 0.000 0.961 27 D HN 0.226 nan 8.370 nan 0.000 0.460 28 I N -0.245 120.241 120.570 -0.139 0.000 2.202 28 I HA -0.287 3.884 4.170 0.001 0.000 0.242 28 I C 2.049 178.035 176.117 -0.218 0.000 1.091 28 I CA 0.870 62.045 61.300 -0.208 0.000 1.368 28 I CB -0.191 37.623 38.000 -0.310 0.000 1.058 28 I HN -0.001 nan 8.210 nan 0.000 0.410 29 Y N 0.787 120.948 120.300 -0.231 0.000 2.181 29 Y HA -0.192 4.358 4.550 0.001 0.000 0.288 29 Y C 2.409 177.942 175.900 -0.611 0.000 1.146 29 Y CA 1.233 59.005 58.100 -0.547 0.000 1.164 29 Y CB -0.573 37.579 38.460 -0.514 0.000 0.982 29 Y HN 0.083 nan 8.280 nan 0.000 0.515 30 I N -0.654 119.855 120.570 -0.102 0.000 2.226 30 I HA -0.326 3.845 4.170 0.001 0.000 0.245 30 I C 2.580 178.661 176.117 -0.059 0.000 1.100 30 I CA 1.486 62.765 61.300 -0.036 0.000 1.374 30 I CB -0.253 37.739 38.000 -0.013 0.000 1.057 30 I HN 0.033 nan 8.210 nan 0.000 0.413 31 R N 1.307 121.752 120.500 -0.093 0.000 2.073 31 R HA -0.194 4.146 4.340 0.001 0.000 0.234 31 R C 2.144 178.388 176.300 -0.094 0.000 1.134 31 R CA 1.626 57.661 56.100 -0.108 0.000 0.952 31 R CB -0.871 29.365 30.300 -0.107 0.000 0.850 31 R HN 0.246 nan 8.270 nan 0.000 0.433 32 L N -0.272 120.890 121.223 -0.101 0.000 2.012 32 L HA -0.088 4.253 4.340 0.001 0.000 0.210 32 L C 1.820 178.743 176.870 0.089 0.000 1.073 32 L CA 1.853 56.693 54.840 -0.001 0.000 0.748 32 L CB -0.687 41.360 42.059 -0.021 0.000 0.891 32 L HN 0.167 nan 8.230 nan 0.000 0.431 33 F N 0.013 120.008 119.950 0.075 0.000 2.259 33 F HA -0.062 4.465 4.527 0.000 0.000 0.298 33 F C 2.355 178.133 175.800 -0.035 0.000 1.088 33 F CA 0.886 58.897 58.000 0.018 0.000 1.358 33 F CB -0.926 38.060 39.000 -0.023 0.000 1.040 33 F HN 0.130 nan 8.300 nan 0.000 0.505 34 K N -0.423 120.040 120.400 0.106 0.000 2.076 34 K HA -0.036 4.284 4.320 0.001 0.000 0.204 34 K C 2.196 178.729 176.600 -0.112 0.000 1.051 34 K CA 1.372 57.654 56.287 -0.008 0.000 0.949 34 K CB -0.337 32.141 32.500 -0.037 0.000 0.726 34 K HN 0.061 nan 8.250 nan 0.000 0.443 35 S N -0.052 115.534 115.700 -0.191 0.000 2.406 35 S HA -0.043 4.427 4.470 0.001 0.000 0.228 35 S C 0.436 174.559 174.600 -0.794 0.000 1.020 35 S CA 0.741 58.659 58.200 -0.471 0.000 0.965 35 S CB -0.001 62.901 63.200 -0.496 0.000 0.798 35 S HN 0.319 nan 8.310 nan 0.000 0.488 36 H N -0.564 118.403 119.070 -0.171 0.000 2.490 36 H HA 0.236 4.792 4.556 0.001 0.000 0.230 36 H C -2.478 172.821 175.328 -0.048 0.000 1.417 36 H CA -1.493 54.414 56.048 -0.235 0.000 1.449 36 H CB 0.828 30.263 29.762 -0.545 0.000 1.649 36 H HN 0.146 nan 8.280 nan 0.000 0.519 37 P HA -0.202 nan 4.420 nan 0.000 0.219 37 P C 1.798 179.142 177.300 0.073 0.000 1.146 37 P CA 1.137 64.276 63.100 0.066 0.000 0.808 37 P CB 0.404 32.115 31.700 0.019 0.000 0.779 38 E N 0.079 120.327 120.200 0.081 0.000 2.209 38 E HA -0.195 4.156 4.350 0.001 0.000 0.196 38 E C 1.458 178.113 176.600 0.092 0.000 0.993 38 E CA 2.149 58.615 56.400 0.111 0.000 0.819 38 E CB -1.705 28.105 29.700 0.183 0.000 0.745 38 E HN 0.327 nan 8.360 nan 0.000 0.477 39 T N -0.187 114.371 114.554 0.008 0.000 2.867 39 T HA -0.120 4.231 4.350 0.001 0.000 0.268 39 T C 1.986 176.898 174.700 0.353 0.000 1.057 39 T CA 1.009 63.143 62.100 0.056 0.000 1.136 39 T CB -0.403 68.559 68.868 0.157 0.000 0.874 39 T HN 0.133 nan 8.240 nan 0.000 0.466 40 L N 1.740 123.064 121.223 0.169 0.000 2.191 40 L HA 0.038 4.379 4.340 0.001 0.000 0.212 40 L C 2.315 179.225 176.870 0.067 0.000 1.103 40 L CA 1.576 56.303 54.840 -0.187 0.000 0.769 40 L CB -0.810 40.899 42.059 -0.583 0.000 0.908 40 L HN 0.337 nan 8.230 nan 0.000 0.438 41 E N -0.801 119.464 120.200 0.108 0.000 2.265 41 E HA -0.187 4.163 4.350 0.001 0.000 0.196 41 E C 1.651 178.330 176.600 0.131 0.000 0.996 41 E CA 0.597 57.063 56.400 0.111 0.000 0.832 41 E CB -0.040 29.732 29.700 0.120 0.000 0.756 41 E HN 0.400 nan 8.360 nan 0.000 0.491 42 K N 0.215 120.717 120.400 0.171 0.000 2.366 42 K HA 0.002 4.322 4.320 0.001 0.000 0.198 42 K C 0.080 176.594 176.600 -0.143 0.000 1.044 42 K CA 0.431 56.733 56.287 0.024 0.000 0.973 42 K CB 0.042 32.549 32.500 0.012 0.000 0.767 42 K HN 0.080 nan 8.250 nan 0.000 0.475 43 F N 2.065 122.048 119.950 0.055 0.000 2.334 43 F HA 0.101 4.628 4.527 0.001 0.000 0.365 43 F C 1.024 176.807 175.800 -0.028 0.000 1.124 43 F CA -0.618 57.409 58.000 0.044 0.000 1.166 43 F CB 0.807 39.902 39.000 0.158 0.000 1.355 43 F HN -0.118 nan 8.300 nan 0.000 0.532 44 D N 1.398 121.826 120.400 0.046 0.000 2.149 44 D HA -0.166 4.475 4.640 0.001 0.000 0.198 44 D C 2.020 178.277 176.300 -0.072 0.000 0.990 44 D CA 1.417 55.412 54.000 -0.009 0.000 0.839 44 D CB -0.026 40.753 40.800 -0.035 0.000 0.948 44 D HN 0.489 nan 8.370 nan 0.000 0.460 45 R N -0.996 119.370 120.500 -0.225 0.000 2.236 45 R HA 0.050 4.391 4.340 0.001 0.000 0.208 45 R C 0.920 176.857 176.300 -0.606 0.000 1.036 45 R CA 0.533 56.315 56.100 -0.531 0.000 1.001 45 R CB 0.113 29.893 30.300 -0.865 0.000 0.896 45 R HN 0.209 nan 8.270 nan 0.000 0.464 46 F N -0.232 119.787 119.950 0.115 0.000 2.767 46 F HA 0.166 4.693 4.527 0.001 0.000 0.323 46 F C 1.490 177.161 175.800 -0.214 0.000 1.091 46 F CA -0.473 57.473 58.000 -0.089 0.000 1.192 46 F CB 0.226 39.063 39.000 -0.272 0.000 1.056 46 F HN -0.150 nan 8.300 nan 0.000 0.571 47 K N 1.030 121.472 120.400 0.070 0.000 2.360 47 K HA -0.195 4.125 4.320 0.001 0.000 0.201 47 K C 1.613 178.200 176.600 -0.023 0.000 1.046 47 K CA 1.876 58.155 56.287 -0.013 0.000 0.945 47 K CB -0.827 31.698 32.500 0.041 0.000 0.750 47 K HN 0.448 nan 8.250 nan 0.000 0.464 48 H N 1.117 120.170 119.070 -0.028 0.000 2.529 48 H HA 0.099 4.655 4.556 0.001 0.000 0.277 48 H C 0.431 175.747 175.328 -0.020 0.000 0.999 48 H CA -0.108 55.927 56.048 -0.022 0.000 1.256 48 H CB -0.531 29.220 29.762 -0.018 0.000 1.402 48 H HN 0.107 nan 8.280 nan 0.000 0.566 49 L N 2.089 122.967 121.223 -0.575 0.000 2.462 49 L HA 0.044 4.385 4.340 0.001 0.000 0.272 49 L C 1.273 178.033 176.870 -0.183 0.000 1.166 49 L CA 0.150 54.757 54.840 -0.388 0.000 0.880 49 L CB 0.828 42.674 42.059 -0.354 0.000 1.142 49 L HN 0.131 nan 8.230 nan 0.000 0.473 50 K N 0.947 121.285 120.400 -0.102 0.000 2.308 50 K HA 0.102 4.422 4.320 0.001 0.000 0.197 50 K C 0.466 177.042 176.600 -0.041 0.000 1.049 50 K CA 0.496 56.750 56.287 -0.055 0.000 0.991 50 K CB 0.572 33.059 32.500 -0.023 0.000 0.836 50 K HN 0.820 nan 8.250 nan 0.000 0.500 51 T N -2.931 111.599 114.554 -0.040 0.000 2.864 51 T HA 0.175 4.526 4.350 0.001 0.000 0.299 51 T C 0.703 175.392 174.700 -0.017 0.000 1.166 51 T CA -0.901 61.185 62.100 -0.023 0.000 1.007 51 T CB 2.301 71.160 68.868 -0.016 0.000 1.219 51 T HN 0.061 nan 8.240 nan 0.000 0.506 52 E N 0.649 120.844 120.200 -0.008 0.000 2.085 52 E HA -0.153 4.198 4.350 0.001 0.000 0.194 52 E C 2.230 178.825 176.600 -0.010 0.000 0.994 52 E CA 1.552 57.950 56.400 -0.003 0.000 0.801 52 E CB -0.555 29.142 29.700 -0.006 0.000 0.743 52 E HN 0.758 nan 8.360 nan 0.000 0.453 53 A N 1.164 123.977 122.820 -0.011 0.000 1.883 53 A HA -0.272 4.049 4.320 0.001 0.000 0.217 53 A C 1.990 179.568 177.584 -0.010 0.000 1.186 53 A CA 1.909 53.940 52.037 -0.010 0.000 0.624 53 A CB -0.630 18.365 19.000 -0.008 0.000 0.822 53 A HN 0.393 nan 8.150 nan 0.000 0.444 54 E N -0.819 119.373 120.200 -0.015 0.000 2.077 54 E HA -0.180 4.171 4.350 0.001 0.000 0.193 54 E C 2.129 178.712 176.600 -0.029 0.000 0.989 54 E CA 1.430 57.820 56.400 -0.018 0.000 0.800 54 E CB -0.278 29.403 29.700 -0.032 0.000 0.746 54 E HN 0.691 nan 8.360 nan 0.000 0.452 55 M N 0.620 120.199 119.600 -0.036 0.000 2.086 55 M HA -0.184 4.297 4.480 0.001 0.000 0.261 55 M C 2.189 178.470 176.300 -0.033 0.000 1.067 55 M CA 1.510 56.785 55.300 -0.041 0.000 1.116 55 M CB -0.169 32.432 32.600 0.002 0.000 1.348 55 M HN -0.077 nan 8.290 nan 0.000 0.407 56 K N 0.175 120.564 120.400 -0.019 0.000 2.147 56 K HA -0.075 4.245 4.320 0.001 0.000 0.205 56 K C 1.904 178.498 176.600 -0.010 0.000 1.049 56 K CA 1.376 57.653 56.287 -0.017 0.000 0.936 56 K CB -0.179 32.311 32.500 -0.017 0.000 0.722 56 K HN 0.313 nan 8.250 nan 0.000 0.446 57 A N 0.728 123.546 122.820 -0.004 0.000 2.169 57 A HA -0.005 4.315 4.320 0.001 0.000 0.212 57 A C 1.073 178.670 177.584 0.022 0.000 1.153 57 A CA 0.192 52.235 52.037 0.009 0.000 0.756 57 A CB 0.080 19.088 19.000 0.014 0.000 0.813 57 A HN 0.138 nan 8.150 nan 0.000 0.471 58 S N 0.432 116.141 115.700 0.016 0.000 2.414 58 S HA 0.136 4.606 4.470 0.001 0.000 0.290 58 S C 0.851 175.478 174.600 0.044 0.000 1.160 58 S CA -0.306 57.922 58.200 0.047 0.000 1.069 58 S CB 0.079 63.298 63.200 0.032 0.000 1.012 58 S HN 0.536 nan 8.310 nan 0.000 0.510 59 E N 3.277 123.521 120.200 0.072 0.000 2.077 59 E HA -0.149 4.202 4.350 0.001 0.000 0.193 59 E C 0.924 177.584 176.600 0.100 0.000 0.989 59 E CA 1.286 57.728 56.400 0.070 0.000 0.800 59 E CB 0.016 29.757 29.700 0.069 0.000 0.746 59 E HN 0.701 nan 8.360 nan 0.000 0.452 60 D N 0.761 121.266 120.400 0.175 0.000 2.144 60 D HA -0.134 4.506 4.640 0.001 0.000 0.200 60 D C 1.964 178.387 176.300 0.206 0.000 0.978 60 D CA 0.546 54.718 54.000 0.286 0.000 0.833 60 D CB -0.193 40.867 40.800 0.433 0.000 0.961 60 D HN 0.061 nan 8.370 nan 0.000 0.470 61 L N 1.315 122.474 121.223 -0.108 0.000 2.046 61 L HA -0.135 4.205 4.340 0.001 0.000 0.208 61 L C 2.113 178.870 176.870 -0.189 0.000 1.077 61 L CA 1.737 56.201 54.840 -0.627 0.000 0.747 61 L CB -0.431 41.203 42.059 -0.708 0.000 0.896 61 L HN -0.135 nan 8.230 nan 0.000 0.432 62 K N -0.431 119.938 120.400 -0.051 0.000 2.032 62 K HA -0.251 4.070 4.320 0.001 0.000 0.209 62 K C 2.166 178.804 176.600 0.064 0.000 1.048 62 K CA 1.917 58.217 56.287 0.022 0.000 0.927 62 K CB -0.092 32.423 32.500 0.025 0.000 0.712 62 K HN 0.293 nan 8.250 nan 0.000 0.441 63 K N 0.163 120.611 120.400 0.079 0.000 2.057 63 K HA -0.230 4.091 4.320 0.001 0.000 0.207 63 K C 2.306 178.992 176.600 0.144 0.000 1.049 63 K CA 1.706 58.058 56.287 0.109 0.000 0.931 63 K CB -0.106 32.467 32.500 0.121 0.000 0.714 63 K HN 0.152 nan 8.250 nan 0.000 0.440 64 Q N 0.624 120.521 119.800 0.163 0.000 2.084 64 Q HA -0.110 4.230 4.340 0.001 0.000 0.202 64 Q C 1.950 178.132 176.000 0.304 0.000 0.978 64 Q CA 2.123 58.067 55.803 0.235 0.000 0.844 64 Q CB -0.662 28.188 28.738 0.187 0.000 0.898 64 Q HN 0.312 nan 8.270 nan 0.000 0.426 65 G N -0.298 108.684 108.800 0.303 0.000 2.418 65 G HA2 -0.203 3.758 3.960 0.001 0.000 0.217 65 G HA3 -0.203 3.758 3.960 0.001 0.000 0.217 65 G C 1.454 176.433 174.900 0.131 0.000 1.158 65 G CA 1.027 46.261 45.100 0.224 0.000 0.771 65 G HN 0.305 nan 8.290 nan 0.000 0.545 66 V N 0.485 120.471 119.914 0.120 0.000 2.343 66 V HA -0.161 3.959 4.120 0.001 0.000 0.247 66 V C 2.780 178.946 176.094 0.121 0.000 1.051 66 V CA 2.164 64.522 62.300 0.098 0.000 1.036 66 V CB -0.475 31.397 31.823 0.082 0.000 0.654 66 V HN 0.379 nan 8.190 nan 0.000 0.451 67 R N -0.263 120.323 120.500 0.143 0.000 2.073 67 R HA -0.142 4.199 4.340 0.001 0.000 0.234 67 R C 2.215 178.611 176.300 0.160 0.000 1.134 67 R CA 1.798 57.988 56.100 0.150 0.000 0.952 67 R CB -0.318 30.083 30.300 0.168 0.000 0.850 67 R HN 0.396 nan 8.270 nan 0.000 0.433 68 V N 1.174 121.198 119.914 0.185 0.000 2.307 68 V HA -0.236 3.885 4.120 0.001 0.000 0.245 68 V C 2.324 178.526 176.094 0.180 0.000 1.045 68 V CA 1.666 64.075 62.300 0.181 0.000 1.024 68 V CB -0.385 31.551 31.823 0.188 0.000 0.651 68 V HN 0.352 nan 8.190 nan 0.000 0.449 69 L N -0.351 120.987 121.223 0.192 0.000 2.141 69 L HA -0.138 4.203 4.340 0.001 0.000 0.209 69 L C 2.579 179.636 176.870 0.313 0.000 1.094 69 L CA 1.651 56.660 54.840 0.282 0.000 0.763 69 L CB -0.966 41.209 42.059 0.192 0.000 0.908 69 L HN 0.379 nan 8.230 nan 0.000 0.437 70 T N 0.022 114.696 114.554 0.200 0.000 2.777 70 T HA -0.117 4.233 4.350 0.001 0.000 0.266 70 T C 2.068 176.837 174.700 0.116 0.000 1.040 70 T CA 1.271 63.472 62.100 0.169 0.000 1.141 70 T CB -0.152 68.788 68.868 0.121 0.000 0.868 70 T HN 0.431 nan 8.240 nan 0.000 0.444 71 A N 1.338 124.216 122.820 0.097 0.000 1.902 71 A HA -0.015 4.305 4.320 0.001 0.000 0.217 71 A C 2.238 179.809 177.584 -0.022 0.000 1.181 71 A CA 1.262 53.332 52.037 0.054 0.000 0.623 71 A CB -0.815 18.233 19.000 0.080 0.000 0.818 71 A HN 0.393 nan 8.150 nan 0.000 0.443 72 L N 0.186 121.380 121.223 -0.048 0.000 2.017 72 L HA -0.013 4.328 4.340 0.001 0.000 0.208 72 L C 2.425 179.064 176.870 -0.385 0.000 1.073 72 L CA 2.347 57.041 54.840 -0.242 0.000 0.745 72 L CB -1.201 40.735 42.059 -0.205 0.000 0.894 72 L HN 0.308 nan 8.230 nan 0.000 0.432 73 G N -0.967 107.661 108.800 -0.288 0.000 2.469 73 G HA2 -0.315 3.646 3.960 0.001 0.000 0.219 73 G HA3 -0.315 3.646 3.960 0.001 0.000 0.219 73 G C 1.608 176.352 174.900 -0.259 0.000 1.150 73 G CA 0.975 45.804 45.100 -0.453 0.000 0.763 73 G HN 0.657 nan 8.290 nan 0.000 0.561 74 A N 0.527 123.285 122.820 -0.104 0.000 1.933 74 A HA 0.056 4.376 4.320 0.001 0.000 0.218 74 A C 2.411 179.943 177.584 -0.087 0.000 1.175 74 A CA 1.317 53.316 52.037 -0.064 0.000 0.628 74 A CB -0.324 18.670 19.000 -0.010 0.000 0.814 74 A HN 0.391 nan 8.150 nan 0.000 0.444 75 I N -0.340 120.166 120.570 -0.107 0.000 2.179 75 I HA -0.257 3.914 4.170 0.001 0.000 0.242 75 I C 2.350 178.416 176.117 -0.086 0.000 1.088 75 I CA 1.173 62.438 61.300 -0.058 0.000 1.357 75 I CB -0.303 37.642 38.000 -0.092 0.000 1.051 75 I HN 0.287 nan 8.210 nan 0.000 0.409 76 L N 0.324 121.419 121.223 -0.213 0.000 2.079 76 L HA -0.230 4.111 4.340 0.001 0.000 0.210 76 L C 2.373 179.098 176.870 -0.243 0.000 1.081 76 L CA 1.475 56.206 54.840 -0.181 0.000 0.752 76 L CB -0.611 41.233 42.059 -0.359 0.000 0.896 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N -0.267 120.000 120.400 -0.222 0.000 2.362 77 K HA -0.105 4.215 4.320 0.001 0.000 0.200 77 K C 1.853 178.315 176.600 -0.231 0.000 1.046 77 K CA 0.595 56.769 56.287 -0.188 0.000 0.952 77 K CB 0.065 32.495 32.500 -0.116 0.000 0.753 77 K HN 0.101 nan 8.250 nan 0.000 0.466 78 K N 0.999 121.265 120.400 -0.222 0.000 2.439 78 K HA -0.015 4.306 4.320 0.001 0.000 0.197 78 K C 0.006 176.368 176.600 -0.397 0.000 1.041 78 K CA 0.460 56.625 56.287 -0.203 0.000 0.970 78 K CB 0.073 32.535 32.500 -0.063 0.000 0.773 78 K HN 0.116 nan 8.250 nan 0.000 0.479 79 K N -0.066 119.817 120.400 -0.862 0.000 3.156 79 K HA -0.255 4.066 4.320 0.001 0.000 0.266 79 K C 0.664 176.613 176.600 -1.085 0.000 0.966 79 K CA 0.326 55.440 56.287 -1.955 0.000 0.719 79 K CB -1.950 29.600 32.500 -1.583 0.000 1.333 79 K HN 0.513 nan 8.250 nan 0.000 0.468 80 G N -0.370 108.074 108.800 -0.594 0.000 2.234 80 G HA2 -0.298 3.663 3.960 0.001 0.000 0.235 80 G HA3 -0.298 3.663 3.960 0.001 0.000 0.235 80 G C -0.074 174.350 174.900 -0.793 0.000 0.997 80 G CA 0.315 45.155 45.100 -0.434 0.000 0.623 80 G HN 0.585 nan 8.290 nan 0.000 0.514 81 H N 1.303 120.127 119.070 -0.409 0.000 2.640 81 H HA 0.445 5.002 4.556 0.002 0.000 0.220 81 H C 1.286 176.513 175.328 -0.169 0.000 1.852 81 H CA 0.417 56.302 56.048 -0.272 0.000 1.275 81 H CB -0.435 29.218 29.762 -0.182 0.000 1.675 81 H HN 0.763 nan 8.280 nan 0.000 0.523 82 H N -0.763 118.325 119.070 0.031 0.000 2.567 82 H HA 0.116 4.672 4.556 0.000 0.000 0.267 82 H C 1.226 176.577 175.328 0.040 0.000 1.148 82 H CA -0.044 56.024 56.048 0.033 0.000 1.031 82 H CB 0.614 30.404 29.762 0.046 0.000 1.691 82 H HN 0.347 nan 8.280 nan 0.000 0.588 83 E N 2.752 123.074 120.200 0.204 0.000 2.070 83 E HA -0.202 4.148 4.350 0.001 0.000 0.197 83 E C 2.306 178.973 176.600 0.113 0.000 1.004 83 E CA 2.206 58.698 56.400 0.154 0.000 0.805 83 E CB -0.273 29.478 29.700 0.084 0.000 0.744 83 E HN 0.518 nan 8.360 nan 0.000 0.451 84 A N 0.079 122.955 122.820 0.093 0.000 1.930 84 A HA -0.148 4.173 4.320 0.001 0.000 0.217 84 A C 2.066 179.695 177.584 0.074 0.000 1.175 84 A CA 1.740 53.818 52.037 0.069 0.000 0.627 84 A CB -0.586 18.446 19.000 0.053 0.000 0.815 84 A HN 0.303 nan 8.150 nan 0.000 0.443 85 E N -0.538 119.716 120.200 0.091 0.000 2.107 85 E HA -0.065 4.285 4.350 0.001 0.000 0.191 85 E C 1.705 178.354 176.600 0.083 0.000 0.982 85 E CA 0.659 57.110 56.400 0.085 0.000 0.809 85 E CB -0.215 29.540 29.700 0.091 0.000 0.756 85 E HN 0.429 nan 8.360 nan 0.000 0.459 86 L N 0.761 122.030 121.223 0.076 0.000 2.217 86 L HA -0.063 4.278 4.340 0.001 0.000 0.211 86 L C 1.744 178.638 176.870 0.040 0.000 1.107 86 L CA 1.459 56.317 54.840 0.030 0.000 0.783 86 L CB -0.232 41.803 42.059 -0.040 0.000 0.919 86 L HN -0.018 nan 8.230 nan 0.000 0.442 87 K N -0.101 120.332 120.400 0.055 0.000 1.991 87 K HA -0.163 4.158 4.320 0.001 0.000 0.212 87 K C -0.422 176.219 176.600 0.068 0.000 1.049 87 K CA 1.987 58.307 56.287 0.056 0.000 0.932 87 K CB -1.293 31.237 32.500 0.051 0.000 0.717 87 K HN 0.314 nan 8.250 nan 0.000 0.441 88 P HA -0.140 nan 4.420 nan 0.000 0.219 88 P C 1.406 178.784 177.300 0.130 0.000 1.150 88 P CA 1.285 64.437 63.100 0.085 0.000 0.814 88 P CB 0.042 31.791 31.700 0.082 0.000 0.787 89 L N -0.316 120.993 121.223 0.143 0.000 2.027 89 L HA -0.126 4.214 4.340 0.001 0.000 0.206 89 L C 2.812 179.825 176.870 0.239 0.000 1.074 89 L CA 1.634 56.595 54.840 0.201 0.000 0.745 89 L CB -1.177 40.945 42.059 0.104 0.000 0.898 89 L HN -0.060 nan 8.230 nan 0.000 0.433 90 A N -0.600 122.310 122.820 0.150 0.000 1.883 90 A HA -0.310 4.011 4.320 0.001 0.000 0.217 90 A C 2.236 179.966 177.584 0.243 0.000 1.186 90 A CA 2.047 54.225 52.037 0.235 0.000 0.624 90 A CB -0.645 18.438 19.000 0.138 0.000 0.822 90 A HN 0.508 nan 8.150 nan 0.000 0.444 91 Q N 0.183 120.062 119.800 0.132 0.000 2.050 91 Q HA -0.182 4.159 4.340 0.001 0.000 0.202 91 Q C 2.318 178.306 176.000 -0.019 0.000 0.980 91 Q CA 2.404 58.233 55.803 0.043 0.000 0.840 91 Q CB -0.207 28.544 28.738 0.022 0.000 0.898 91 Q HN 0.801 nan 8.270 nan 0.000 0.424 92 S N -0.766 114.953 115.700 0.031 0.000 2.368 92 S HA -0.181 4.290 4.470 0.001 0.000 0.224 92 S C 1.547 175.999 174.600 -0.247 0.000 1.029 92 S CA 1.362 59.478 58.200 -0.140 0.000 0.988 92 S CB -0.593 62.578 63.200 -0.048 0.000 0.838 92 S HN 0.527 nan 8.310 nan 0.000 0.462 93 H N 1.696 120.780 119.070 0.023 0.000 2.462 93 H HA 0.425 4.982 4.556 0.001 0.000 0.292 93 H C 2.385 177.590 175.328 -0.204 0.000 1.049 93 H CA 1.012 57.120 56.048 0.100 0.000 1.334 93 H CB -0.462 29.475 29.762 0.292 0.000 1.404 93 H HN 0.587 nan 8.280 nan 0.000 0.544 94 A N -0.399 122.248 122.820 -0.289 0.000 1.898 94 A HA -0.083 4.238 4.320 0.001 0.000 0.214 94 A C 2.135 179.194 177.584 -0.875 0.000 1.183 94 A CA 1.871 53.328 52.037 -0.967 0.000 0.622 94 A CB -0.362 18.229 19.000 -0.682 0.000 0.824 94 A HN 0.398 nan 8.150 nan 0.000 0.444 95 T N -1.509 112.754 114.554 -0.484 0.000 3.042 95 T HA 0.092 4.442 4.350 0.001 0.000 0.245 95 T C 1.925 176.419 174.700 -0.344 0.000 1.029 95 T CA 1.109 62.984 62.100 -0.374 0.000 1.120 95 T CB 0.140 68.865 68.868 -0.238 0.000 0.917 95 T HN 0.471 nan 8.240 nan 0.000 0.467 96 K N 0.207 120.363 120.400 -0.407 0.000 2.108 96 K HA -0.003 4.317 4.320 0.001 0.000 0.204 96 K C 2.098 178.462 176.600 -0.394 0.000 1.036 96 K CA 0.622 56.648 56.287 -0.435 0.000 0.965 96 K CB 0.073 32.218 32.500 -0.592 0.000 0.804 96 K HN 0.266 nan 8.250 nan 0.000 0.454 97 H N 0.931 119.835 119.070 -0.276 0.000 2.482 97 H HA 0.131 4.688 4.556 0.001 0.000 0.286 97 H C -0.039 175.144 175.328 -0.242 0.000 1.017 97 H CA 0.648 56.526 56.048 -0.283 0.000 1.322 97 H CB 0.136 29.655 29.762 -0.405 0.000 1.426 97 H HN 0.143 nan 8.280 nan 0.000 0.546 98 K N 0.796 121.054 120.400 -0.237 0.000 3.619 98 K HA -0.118 4.202 4.320 0.001 0.000 0.275 98 K C -0.980 175.563 176.600 -0.094 0.000 0.993 98 K CA 0.062 56.153 56.287 -0.326 0.000 0.787 98 K CB -1.118 31.247 32.500 -0.225 0.000 1.431 98 K HN 0.143 nan 8.250 nan 0.000 0.451 99 I N 2.012 122.585 120.570 0.004 0.000 2.306 99 I HA 0.221 4.391 4.170 0.001 0.000 0.288 99 I C -1.672 174.618 176.117 0.289 0.000 1.036 99 I CA -2.784 58.624 61.300 0.180 0.000 1.221 99 I CB 0.246 38.451 38.000 0.342 0.000 1.385 99 I HN 0.045 nan 8.210 nan 0.000 0.472 100 P HA 0.183 nan 4.420 nan 0.000 0.272 100 P C 1.259 178.613 177.300 0.089 0.000 1.230 100 P CA -0.394 62.720 63.100 0.023 0.000 0.788 100 P CB 1.399 32.920 31.700 -0.298 0.000 0.949 101 I N 0.887 121.510 120.570 0.088 0.000 2.264 101 I HA -0.224 3.946 4.170 0.001 0.000 0.248 101 I C 2.180 178.259 176.117 -0.063 0.000 1.111 101 I CA 1.670 62.972 61.300 0.003 0.000 1.382 101 I CB -1.142 36.825 38.000 -0.055 0.000 1.060 101 I HN 0.567 nan 8.210 nan 0.000 0.418 102 K N 0.256 120.571 120.400 -0.141 0.000 2.152 102 K HA -0.232 4.089 4.320 0.001 0.000 0.206 102 K C 2.184 178.484 176.600 -0.500 0.000 1.048 102 K CA 1.514 57.606 56.287 -0.324 0.000 0.933 102 K CB -0.088 32.229 32.500 -0.306 0.000 0.721 102 K HN 0.210 nan 8.250 nan 0.000 0.447 103 Y N 0.923 121.006 120.300 -0.361 0.000 2.314 103 Y HA -0.069 4.481 4.550 0.001 0.000 0.293 103 Y C 2.089 178.010 175.900 0.036 0.000 1.129 103 Y CA 0.453 58.464 58.100 -0.149 0.000 1.201 103 Y CB -0.479 38.054 38.460 0.122 0.000 0.999 103 Y HN -0.001 nan 8.280 nan 0.000 0.541 104 L N -0.482 120.864 121.223 0.204 0.000 2.141 104 L HA -0.179 4.162 4.340 0.001 0.000 0.209 104 L C 2.126 179.127 176.870 0.218 0.000 1.094 104 L CA 1.262 56.248 54.840 0.243 0.000 0.763 104 L CB -0.456 41.704 42.059 0.168 0.000 0.908 104 L HN 0.200 nan 8.230 nan 0.000 0.437 105 E N -0.107 120.126 120.200 0.056 0.000 2.047 105 E HA -0.191 4.160 4.350 0.001 0.000 0.191 105 E C 2.162 178.866 176.600 0.173 0.000 0.987 105 E CA 1.150 57.580 56.400 0.051 0.000 0.799 105 E CB -0.099 29.560 29.700 -0.070 0.000 0.752 105 E HN 0.292 nan 8.360 nan 0.000 0.449 106 F N 0.259 120.244 119.950 0.059 0.000 2.126 106 F HA -0.173 4.355 4.527 0.001 0.000 0.299 106 F C 2.158 178.035 175.800 0.129 0.000 1.096 106 F CA 0.845 58.813 58.000 -0.054 0.000 1.255 106 F CB -1.094 37.717 39.000 -0.315 0.000 0.997 106 F HN 0.031 nan 8.300 nan 0.000 0.479 107 F N 0.514 120.607 119.950 0.238 0.000 2.134 107 F HA -0.226 4.301 4.527 0.000 0.000 0.299 107 F C 2.517 178.388 175.800 0.118 0.000 1.097 107 F CA 1.554 59.648 58.000 0.157 0.000 1.264 107 F CB -0.258 38.840 39.000 0.163 0.000 1.001 107 F HN -0.162 nan 8.300 nan 0.000 0.479 108 S N -0.083 115.711 115.700 0.157 0.000 2.370 108 S HA -0.282 4.189 4.470 0.001 0.000 0.226 108 S C 1.897 176.522 174.600 0.043 0.000 1.033 108 S CA 1.559 59.792 58.200 0.056 0.000 1.011 108 S CB -0.514 62.765 63.200 0.133 0.000 0.852 108 S HN 0.558 nan 8.310 nan 0.000 0.457 109 E N 1.227 121.496 120.200 0.115 0.000 2.085 109 E HA -0.177 4.173 4.350 0.001 0.000 0.194 109 E C 2.126 178.776 176.600 0.085 0.000 0.994 109 E CA 1.072 57.550 56.400 0.131 0.000 0.801 109 E CB -0.253 29.570 29.700 0.204 0.000 0.743 109 E HN 0.485 nan 8.360 nan 0.000 0.453 110 A N 1.018 123.851 122.820 0.023 0.000 1.902 110 A HA -0.151 4.169 4.320 0.001 0.000 0.217 110 A C 2.166 179.683 177.584 -0.112 0.000 1.181 110 A CA 1.307 53.312 52.037 -0.053 0.000 0.623 110 A CB -0.599 18.335 19.000 -0.110 0.000 0.818 110 A HN 0.332 nan 8.150 nan 0.000 0.443 111 I N -0.367 120.061 120.570 -0.238 0.000 2.163 111 I HA -0.282 3.888 4.170 0.001 0.000 0.243 111 I C 2.331 178.390 176.117 -0.098 0.000 1.085 111 I CA 1.505 62.676 61.300 -0.216 0.000 1.347 111 I CB -0.332 37.529 38.000 -0.232 0.000 1.044 111 I HN 0.304 nan 8.210 nan 0.000 0.408 112 I N -0.109 120.467 120.570 0.011 0.000 2.226 112 I HA -0.349 3.822 4.170 0.001 0.000 0.245 112 I C 2.647 178.825 176.117 0.102 0.000 1.100 112 I CA 1.609 62.983 61.300 0.123 0.000 1.374 112 I CB -0.525 37.617 38.000 0.236 0.000 1.057 112 I HN 0.303 nan 8.210 nan 0.000 0.413 113 H N 0.429 119.507 119.070 0.014 0.000 2.321 113 H HA -0.144 4.412 4.556 0.001 0.000 0.300 113 H C 2.164 177.491 175.328 -0.002 0.000 1.087 113 H CA 2.061 58.124 56.048 0.026 0.000 1.319 113 H CB -0.021 29.739 29.762 -0.003 0.000 1.379 113 H HN 0.034 nan 8.280 nan 0.000 0.501 114 V N 0.669 120.585 119.914 0.003 0.000 2.307 114 V HA -0.239 3.881 4.120 0.001 0.000 0.245 114 V C 2.644 178.624 176.094 -0.191 0.000 1.045 114 V CA 1.792 64.035 62.300 -0.094 0.000 1.024 114 V CB -0.579 31.194 31.823 -0.084 0.000 0.651 114 V HN 0.428 nan 8.190 nan 0.000 0.449 115 L N -0.431 120.615 121.223 -0.295 0.000 2.046 115 L HA -0.225 4.116 4.340 0.001 0.000 0.208 115 L C 2.591 179.200 176.870 -0.436 0.000 1.077 115 L CA 2.190 56.720 54.840 -0.517 0.000 0.747 115 L CB -0.857 40.469 42.059 -1.221 0.000 0.896 115 L HN 0.484 nan 8.230 nan 0.000 0.432 116 H N -0.776 118.093 119.070 -0.334 0.000 2.353 116 H HA -0.177 4.380 4.556 0.002 0.000 0.300 116 H C 2.519 177.797 175.328 -0.083 0.000 1.090 116 H CA 1.843 57.926 56.048 0.058 0.000 1.327 116 H CB 0.150 29.993 29.762 0.135 0.000 1.383 116 H HN 0.166 nan 8.280 nan 0.000 0.508 117 S N -0.454 115.115 115.700 -0.218 0.000 2.357 117 S HA -0.059 4.412 4.470 0.001 0.000 0.221 117 S C 2.160 176.589 174.600 -0.285 0.000 1.031 117 S CA 1.062 59.099 58.200 -0.272 0.000 0.982 117 S CB -0.070 62.975 63.200 -0.259 0.000 0.853 117 S HN 0.498 nan 8.310 nan 0.000 0.458 118 R N -0.728 119.572 120.500 -0.332 0.000 2.127 118 R HA 0.122 4.462 4.340 0.001 0.000 0.217 118 R C 0.376 176.285 176.300 -0.651 0.000 1.074 118 R CA 0.803 56.588 56.100 -0.525 0.000 0.991 118 R CB 0.017 29.900 30.300 -0.695 0.000 0.895 118 R HN 0.450 nan 8.270 nan 0.000 0.450 119 H N -0.161 118.844 119.070 -0.107 0.000 2.551 119 H HA 0.184 4.740 4.556 0.001 0.000 0.238 119 H C -1.902 173.436 175.328 0.018 0.000 1.345 119 H CA -1.837 54.189 56.048 -0.038 0.000 1.105 119 H CB 1.029 30.773 29.762 -0.031 0.000 1.805 119 H HN 0.107 nan 8.280 nan 0.000 0.553 120 P HA -0.102 nan 4.420 nan 0.000 0.220 120 P C 1.735 179.074 177.300 0.065 0.000 1.148 120 P CA 1.013 64.117 63.100 0.008 0.000 0.803 120 P CB 0.057 31.706 31.700 -0.085 0.000 0.782 121 G N -0.110 108.738 108.800 0.080 0.000 2.471 121 G HA2 -0.148 3.813 3.960 0.001 0.000 0.219 121 G HA3 -0.148 3.813 3.960 0.001 0.000 0.219 121 G C 1.036 175.997 174.900 0.101 0.000 1.125 121 G CA 0.611 45.758 45.100 0.078 0.000 0.775 121 G HN 0.248 nan 8.290 nan 0.000 0.548 122 D N -1.388 119.108 120.400 0.159 0.000 2.540 122 D HA 0.152 4.793 4.640 0.001 0.000 0.229 122 D C -0.724 175.747 176.300 0.285 0.000 1.250 122 D CA -0.358 53.745 54.000 0.172 0.000 0.817 122 D CB 0.663 41.546 40.800 0.139 0.000 1.060 122 D HN 0.221 nan 8.370 nan 0.000 0.508 123 F N 1.405 121.391 119.950 0.060 0.000 2.576 123 F HA 0.341 4.868 4.527 0.001 0.000 0.365 123 F C 0.794 176.632 175.800 0.063 0.000 1.506 123 F CA -0.668 57.375 58.000 0.071 0.000 1.113 123 F CB 0.615 39.674 39.000 0.099 0.000 1.293 123 F HN -0.192 nan 8.300 nan 0.000 0.540 124 G N 0.406 109.204 108.800 -0.003 0.000 2.570 124 G HA2 0.346 4.307 3.960 0.001 0.000 0.276 124 G HA3 0.346 4.307 3.960 0.001 0.000 0.276 124 G C 1.136 175.949 174.900 -0.145 0.000 1.346 124 G CA 0.054 45.130 45.100 -0.040 0.000 1.034 124 G HN 0.466 nan 8.290 nan 0.000 0.512 125 A N -0.739 122.026 122.820 -0.093 0.000 1.902 125 A HA -0.074 4.247 4.320 0.001 0.000 0.217 125 A C 2.033 179.522 177.584 -0.159 0.000 1.181 125 A CA 2.307 54.273 52.037 -0.117 0.000 0.623 125 A CB -0.526 18.435 19.000 -0.064 0.000 0.818 125 A HN 0.517 nan 8.150 nan 0.000 0.443 126 D N -0.002 120.321 120.400 -0.129 0.000 2.117 126 D HA -0.033 4.608 4.640 0.001 0.000 0.197 126 D C 2.255 178.452 176.300 -0.171 0.000 0.987 126 D CA 1.562 55.487 54.000 -0.125 0.000 0.829 126 D CB -0.479 40.268 40.800 -0.088 0.000 0.961 126 D HN 0.416 nan 8.370 nan 0.000 0.460 127 A N 0.680 123.376 122.820 -0.207 0.000 1.902 127 A HA -0.236 4.085 4.320 0.001 0.000 0.217 127 A C 2.143 179.429 177.584 -0.496 0.000 1.181 127 A CA 1.844 53.734 52.037 -0.246 0.000 0.623 127 A CB -0.718 18.192 19.000 -0.151 0.000 0.818 127 A HN 0.264 nan 8.150 nan 0.000 0.443 128 Q N -0.601 118.705 119.800 -0.824 0.000 2.084 128 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 128 Q C 2.032 177.834 176.000 -0.329 0.000 0.978 128 Q CA 1.633 56.873 55.803 -0.937 0.000 0.844 128 Q CB -0.544 27.744 28.738 -0.751 0.000 0.898 128 Q HN 0.566 nan 8.270 nan 0.000 0.426 129 G N 0.276 108.932 108.800 -0.241 0.000 2.440 129 G HA2 -0.270 3.690 3.960 0.001 0.000 0.218 129 G HA3 -0.270 3.690 3.960 0.001 0.000 0.218 129 G C 1.442 176.262 174.900 -0.134 0.000 1.154 129 G CA 0.886 45.900 45.100 -0.144 0.000 0.767 129 G HN 0.502 nan 8.290 nan 0.000 0.552 130 A N 0.240 122.968 122.820 -0.153 0.000 1.902 130 A HA 0.024 4.344 4.320 0.001 0.000 0.217 130 A C 2.322 179.830 177.584 -0.127 0.000 1.181 130 A CA 2.245 54.186 52.037 -0.159 0.000 0.623 130 A CB -0.371 18.545 19.000 -0.140 0.000 0.818 130 A HN 0.395 nan 8.150 nan 0.000 0.443 131 M N 0.596 120.176 119.600 -0.033 0.000 2.117 131 M HA -0.130 4.351 4.480 0.001 0.000 0.262 131 M C 1.707 178.036 176.300 0.049 0.000 1.065 131 M CA 2.222 57.573 55.300 0.085 0.000 1.114 131 M CB -0.810 31.997 32.600 0.346 0.000 1.361 131 M HN 0.509 nan 8.290 nan 0.000 0.408 132 N N 0.076 118.791 118.700 0.025 0.000 2.069 132 N HA -0.215 4.526 4.740 0.001 0.000 0.191 132 N C 1.709 177.212 175.510 -0.012 0.000 1.031 132 N CA 1.912 54.975 53.050 0.022 0.000 0.852 132 N CB -0.217 38.273 38.487 0.004 0.000 1.018 132 N HN 0.466 nan 8.380 nan 0.000 0.423 133 K N -0.484 119.874 120.400 -0.069 0.000 2.032 133 K HA -0.078 4.243 4.320 0.001 0.000 0.209 133 K C 1.916 178.452 176.600 -0.107 0.000 1.048 133 K CA 1.306 57.530 56.287 -0.105 0.000 0.927 133 K CB -0.299 32.095 32.500 -0.177 0.000 0.712 133 K HN 0.303 nan 8.250 nan 0.000 0.441 134 A N 1.001 123.729 122.820 -0.153 0.000 1.902 134 A HA -0.138 4.182 4.320 0.001 0.000 0.217 134 A C 2.062 179.694 177.584 0.079 0.000 1.181 134 A CA 1.298 53.276 52.037 -0.097 0.000 0.623 134 A CB -0.566 18.368 19.000 -0.110 0.000 0.818 134 A HN 0.259 nan 8.150 nan 0.000 0.443 135 L N -1.049 120.213 121.223 0.066 0.000 2.109 135 L HA -0.144 4.196 4.340 0.001 0.000 0.207 135 L C 2.604 179.578 176.870 0.174 0.000 1.086 135 L CA 1.560 56.478 54.840 0.129 0.000 0.760 135 L CB -0.500 41.615 42.059 0.093 0.000 0.910 135 L HN 0.580 nan 8.230 nan 0.000 0.437 136 E N 0.699 120.955 120.200 0.094 0.000 2.077 136 E HA -0.279 4.071 4.350 0.001 0.000 0.193 136 E C 2.214 178.854 176.600 0.067 0.000 0.989 136 E CA 1.255 57.693 56.400 0.064 0.000 0.800 136 E CB -0.019 29.696 29.700 0.024 0.000 0.746 136 E HN 0.286 nan 8.360 nan 0.000 0.452 137 L N 0.494 121.772 121.223 0.091 0.000 2.012 137 L HA -0.146 4.194 4.340 0.001 0.000 0.210 137 L C 2.138 179.099 176.870 0.151 0.000 1.073 137 L CA 1.869 56.783 54.840 0.124 0.000 0.748 137 L CB -0.849 41.316 42.059 0.176 0.000 0.891 137 L HN 0.277 nan 8.230 nan 0.000 0.431 138 F N 0.560 120.532 119.950 0.036 0.000 2.069 138 F HA -0.223 4.305 4.527 0.002 0.000 0.298 138 F C 2.540 178.279 175.800 -0.102 0.000 1.113 138 F CA 1.890 59.841 58.000 -0.081 0.000 1.214 138 F CB -0.353 38.595 39.000 -0.087 0.000 0.978 138 F HN 0.021 nan 8.300 nan 0.000 0.474 139 R N 0.338 120.759 120.500 -0.131 0.000 2.096 139 R HA -0.173 4.167 4.340 0.001 0.000 0.235 139 R C 2.383 178.526 176.300 -0.261 0.000 1.127 139 R CA 1.603 57.549 56.100 -0.256 0.000 0.968 139 R CB -0.509 29.765 30.300 -0.042 0.000 0.861 139 R HN 0.340 nan 8.270 nan 0.000 0.440 140 K N 0.924 121.239 120.400 -0.141 0.000 2.026 140 K HA -0.170 4.150 4.320 0.001 0.000 0.208 140 K C 1.219 177.735 176.600 -0.142 0.000 1.048 140 K CA 1.922 58.144 56.287 -0.109 0.000 0.929 140 K CB 0.059 32.534 32.500 -0.042 0.000 0.713 140 K HN 0.002 nan 8.250 nan 0.000 0.439 141 D N 0.787 121.097 120.400 -0.150 0.000 2.144 141 D HA -0.119 4.522 4.640 0.001 0.000 0.200 141 D C 1.918 178.065 176.300 -0.255 0.000 0.978 141 D CA 0.723 54.645 54.000 -0.131 0.000 0.833 141 D CB -0.017 40.784 40.800 0.000 0.000 0.961 141 D HN 0.192 nan 8.370 nan 0.000 0.470 142 I N 1.166 121.449 120.570 -0.479 0.000 2.226 142 I HA -0.199 3.972 4.170 0.001 0.000 0.245 142 I C 2.387 178.166 176.117 -0.564 0.000 1.100 142 I CA 0.743 61.681 61.300 -0.603 0.000 1.374 142 I CB -1.084 36.369 38.000 -0.911 0.000 1.057 142 I HN -0.102 nan 8.210 nan 0.000 0.413 143 A N 0.862 123.411 122.820 -0.452 0.000 1.902 143 A HA -0.130 4.191 4.320 0.001 0.000 0.217 143 A C 2.572 180.098 177.584 -0.098 0.000 1.181 143 A CA 1.951 53.819 52.037 -0.282 0.000 0.623 143 A CB -0.734 18.155 19.000 -0.185 0.000 0.818 143 A HN 0.420 nan 8.150 nan 0.000 0.443 144 A N -0.391 122.371 122.820 -0.096 0.000 1.933 144 A HA -0.148 4.173 4.320 0.001 0.000 0.218 144 A C 2.081 179.670 177.584 0.008 0.000 1.175 144 A CA 2.325 54.342 52.037 -0.032 0.000 0.628 144 A CB -0.366 18.614 19.000 -0.034 0.000 0.814 144 A HN 0.432 nan 8.150 nan 0.000 0.444 145 K N -1.264 119.132 120.400 -0.006 0.000 2.062 145 K HA -0.093 4.228 4.320 0.001 0.000 0.205 145 K C 1.701 178.413 176.600 0.187 0.000 1.051 145 K CA 1.207 57.531 56.287 0.060 0.000 0.941 145 K CB -0.611 31.908 32.500 0.032 0.000 0.719 145 K HN 0.413 nan 8.250 nan 0.000 0.440 146 Y N 1.423 121.734 120.300 0.018 0.000 2.139 146 Y HA -0.252 4.298 4.550 -0.001 0.000 0.282 146 Y C 1.899 177.835 175.900 0.061 0.000 1.179 146 Y CA 1.474 59.626 58.100 0.086 0.000 1.161 146 Y CB -0.359 38.158 38.460 0.095 0.000 0.970 146 Y HN 0.118 nan 8.280 nan 0.000 0.511 147 K N -0.117 120.392 120.400 0.183 0.000 2.057 147 K HA -0.176 4.145 4.320 0.001 0.000 0.206 147 K C 1.956 178.595 176.600 0.065 0.000 1.050 147 K CA 1.576 57.913 56.287 0.083 0.000 0.935 147 K CB -0.222 32.303 32.500 0.042 0.000 0.715 147 K HN 0.403 nan 8.250 nan 0.000 0.439 148 E N 0.801 121.041 120.200 0.066 0.000 2.110 148 E HA -0.160 4.191 4.350 0.001 0.000 0.193 148 E C 1.763 178.392 176.600 0.049 0.000 0.988 148 E CA 0.890 57.319 56.400 0.048 0.000 0.804 148 E CB -0.036 29.690 29.700 0.043 0.000 0.745 148 E HN 0.230 nan 8.360 nan 0.000 0.458 149 L N -0.687 120.579 121.223 0.071 0.000 2.554 149 L HA 0.107 4.448 4.340 0.001 0.000 0.226 149 L C 1.315 178.208 176.870 0.039 0.000 1.137 149 L CA 0.427 55.299 54.840 0.052 0.000 0.863 149 L CB 0.144 42.240 42.059 0.062 0.000 0.985 149 L HN 0.312 nan 8.230 nan 0.000 0.451 150 G N -0.809 108.023 108.800 0.053 0.000 2.131 150 G HA2 -0.333 3.628 3.960 0.001 0.000 0.223 150 G HA3 -0.333 3.628 3.960 0.001 0.000 0.223 150 G C -0.247 174.700 174.900 0.078 0.000 0.990 150 G CA -0.364 44.762 45.100 0.043 0.000 0.671 150 G HN 0.221 nan 8.290 nan 0.000 0.521 151 Y N 1.736 121.984 120.300 -0.086 0.000 2.334 151 Y HA 0.586 5.138 4.550 0.004 0.000 0.336 151 Y C 0.290 176.138 175.900 -0.086 0.000 0.960 151 Y CA -1.428 56.581 58.100 -0.150 0.000 1.164 151 Y CB 1.113 39.367 38.460 -0.342 0.000 1.155 151 Y HN 0.420 nan 8.280 nan 0.000 0.478 152 Q N 4.741 124.303 119.800 -0.397 0.000 2.406 152 Q HA 0.701 5.042 4.340 0.001 0.000 0.242 152 Q C -0.443 175.031 176.000 -0.877 0.000 1.036 152 Q CA -0.514 55.027 55.803 -0.438 0.000 0.904 152 Q CB 1.035 29.641 28.738 -0.221 0.000 1.244 152 Q HN 0.835 nan 8.270 nan 0.000 0.478 153 G N 0.000 108.238 108.800 -0.937 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 44.572 45.100 -0.880 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925