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 1o23_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.725 174.700 0.042 0.000 1.109 1 T CA 0.000 62.121 62.100 0.035 0.000 1.349 1 T CB 0.000 68.887 68.868 0.031 0.000 0.612 2 E N 3.581 123.808 120.200 0.045 0.000 2.238 2 E HA 0.221 4.571 4.350 0.001 0.000 0.264 2 E C 0.251 176.893 176.600 0.070 0.000 1.136 2 E CA 0.061 56.501 56.400 0.067 0.000 0.929 2 E CB 0.563 30.302 29.700 0.065 0.000 1.010 2 E HN 0.449 nan 8.360 nan 0.000 0.440 3 L N 2.017 123.288 121.223 0.080 0.000 2.642 3 L HA 0.399 4.740 4.340 0.001 0.000 0.229 3 L C 0.903 177.773 176.870 0.001 0.000 1.179 3 L CA -0.495 54.355 54.840 0.016 0.000 0.834 3 L CB 0.894 42.928 42.059 -0.042 0.000 1.515 3 L HN 0.505 nan 8.230 nan 0.000 0.512 4 T N -4.085 110.382 114.554 -0.145 0.000 2.906 4 T HA 0.255 4.606 4.350 0.001 0.000 0.295 4 T C 0.456 174.860 174.700 -0.493 0.000 1.075 4 T CA -0.889 61.098 62.100 -0.189 0.000 1.005 4 T CB 2.159 70.997 68.868 -0.050 0.000 1.136 4 T HN 0.573 nan 8.240 nan 0.000 0.498 5 K N -0.054 120.075 120.400 -0.451 0.000 2.049 5 K HA -0.216 4.104 4.320 0.001 0.000 0.219 5 K C 2.019 178.446 176.600 -0.289 0.000 1.056 5 K CA 2.468 58.524 56.287 -0.385 0.000 0.946 5 K CB -0.714 31.792 32.500 0.011 0.000 0.723 5 K HN 0.733 nan 8.250 nan 0.000 0.453 6 c N 0.422 118.905 118.600 -0.195 0.000 2.446 6 c HA -0.035 4.536 4.570 0.001 0.000 0.277 6 c C 2.482 176.426 174.090 -0.243 0.000 1.275 6 c CA 0.737 56.925 56.329 -0.235 0.000 1.727 6 c CB -0.603 41.851 42.510 -0.092 0.000 2.010 6 c HN 0.538 nan 8.230 nan 0.000 0.486 7 K N 0.488 120.809 120.400 -0.132 0.000 2.032 7 K HA -0.142 4.178 4.320 0.001 0.000 0.209 7 K C 1.918 178.446 176.600 -0.120 0.000 1.048 7 K CA 1.393 57.644 56.287 -0.060 0.000 0.927 7 K CB -0.343 32.120 32.500 -0.062 0.000 0.712 7 K HN 0.302 nan 8.250 nan 0.000 0.441 8 V N 0.671 120.441 119.914 -0.239 0.000 2.287 8 V HA -0.281 3.839 4.120 0.001 0.000 0.248 8 V C 2.145 178.134 176.094 -0.176 0.000 1.053 8 V CA 1.955 64.115 62.300 -0.234 0.000 1.027 8 V CB -0.416 31.173 31.823 -0.390 0.000 0.646 8 V HN 0.301 nan 8.190 nan 0.000 0.447 9 S N -1.423 114.141 115.700 -0.227 0.000 2.400 9 S HA -0.225 4.245 4.470 0.001 0.000 0.232 9 S C 1.751 176.231 174.600 -0.199 0.000 1.025 9 S CA 1.758 59.828 58.200 -0.216 0.000 0.993 9 S CB -0.358 62.667 63.200 -0.292 0.000 0.808 9 S HN 0.786 nan 8.310 nan 0.000 0.478 10 H N 0.028 119.076 119.070 -0.037 0.000 2.448 10 H HA 0.274 4.831 4.556 0.001 0.000 0.292 10 H C 2.226 177.536 175.328 -0.031 0.000 1.035 10 H CA 0.760 56.792 56.048 -0.026 0.000 1.349 10 H CB -0.030 29.717 29.762 -0.025 0.000 1.425 10 H HN 0.403 nan 8.280 nan 0.000 0.539 11 A N 0.640 123.495 122.820 0.059 0.000 2.119 11 A HA -0.035 4.285 4.320 0.001 0.000 0.217 11 A C 1.721 179.302 177.584 -0.005 0.000 1.153 11 A CA 0.831 52.881 52.037 0.021 0.000 0.692 11 A CB 0.039 19.040 19.000 0.001 0.000 0.799 11 A HN 0.282 nan 8.150 nan 0.000 0.458 12 I N -0.627 119.927 120.570 -0.025 0.000 3.883 12 I HA 0.023 4.194 4.170 0.001 0.000 0.326 12 I C 1.133 177.223 176.117 -0.044 0.000 1.283 12 I CA 0.403 61.672 61.300 -0.053 0.000 1.161 12 I CB -0.370 37.572 38.000 -0.097 0.000 1.012 12 I HN 0.151 nan 8.210 nan 0.000 0.421 13 K N 1.159 121.556 120.400 -0.004 0.000 2.097 13 K HA -0.234 4.086 4.320 0.001 0.000 0.214 13 K C 1.245 177.844 176.600 -0.001 0.000 1.052 13 K CA 1.574 57.870 56.287 0.015 0.000 0.932 13 K CB -0.551 31.973 32.500 0.039 0.000 0.716 13 K HN 0.329 nan 8.250 nan 0.000 0.455 14 D N 0.293 120.676 120.400 -0.029 0.000 2.354 14 D HA -0.115 4.526 4.640 0.001 0.000 0.216 14 D C 1.682 177.940 176.300 -0.070 0.000 0.970 14 D CA 0.533 54.504 54.000 -0.048 0.000 0.905 14 D CB -0.044 40.712 40.800 -0.074 0.000 0.903 14 D HN 0.262 nan 8.370 nan 0.000 0.508 15 I N 0.401 120.920 120.570 -0.085 0.000 3.783 15 I HA -0.073 4.098 4.170 0.001 0.000 0.310 15 I C 0.160 176.331 176.117 0.089 0.000 1.274 15 I CA -0.144 61.102 61.300 -0.090 0.000 1.294 15 I CB 0.451 38.283 38.000 -0.279 0.000 1.051 15 I HN -0.265 nan 8.210 nan 0.000 0.435 16 D N 1.019 121.476 120.400 0.095 0.000 2.520 16 D HA 0.104 4.744 4.640 0.001 0.000 0.243 16 D C 1.151 177.553 176.300 0.170 0.000 1.160 16 D CA 1.556 55.651 54.000 0.158 0.000 0.877 16 D CB 0.617 41.483 40.800 0.109 0.000 1.150 16 D HN 0.495 nan 8.370 nan 0.000 0.494 17 G N 3.462 112.378 108.800 0.192 0.000 2.336 17 G HA2 -0.350 3.611 3.960 0.001 0.000 0.233 17 G HA3 -0.350 3.611 3.960 0.001 0.000 0.233 17 G C 0.386 175.385 174.900 0.165 0.000 1.053 17 G CA 0.231 45.419 45.100 0.146 0.000 0.625 17 G HN 0.633 nan 8.290 nan 0.000 0.511 18 Y N 1.969 122.320 120.300 0.085 0.000 2.895 18 Y HA 0.243 4.793 4.550 0.001 0.000 0.334 18 Y C 1.409 177.354 175.900 0.076 0.000 1.261 18 Y CA 1.712 59.854 58.100 0.071 0.000 1.560 18 Y CB 0.341 38.841 38.460 0.066 0.000 1.253 18 Y HN 0.565 nan 8.280 nan 0.000 0.582 19 Q N 3.797 123.335 119.800 -0.438 0.000 2.461 19 Q HA -0.246 4.095 4.340 0.001 0.000 0.264 19 Q C 0.967 176.899 176.000 -0.112 0.000 1.085 19 Q CA 1.767 57.392 55.803 -0.297 0.000 1.006 19 Q CB -1.514 27.072 28.738 -0.253 0.000 1.437 19 Q HN 1.442 nan 8.270 nan 0.000 0.514 20 G N -1.805 106.962 108.800 -0.056 0.000 2.162 20 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 20 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 20 G C 0.043 174.939 174.900 -0.006 0.000 0.976 20 G CA 0.122 45.211 45.100 -0.018 0.000 0.655 20 G HN 0.404 nan 8.290 nan 0.000 0.533 21 I N 2.167 122.734 120.570 -0.004 0.000 2.342 21 I HA 0.442 4.613 4.170 0.001 0.000 0.291 21 I C 1.241 177.393 176.117 0.059 0.000 1.010 21 I CA -0.564 60.694 61.300 -0.070 0.000 1.308 21 I CB 0.794 38.610 38.000 -0.306 0.000 1.400 21 I HN 0.377 nan 8.210 nan 0.000 0.488 22 S N 6.240 121.968 115.700 0.046 0.000 2.655 22 S HA 0.410 4.881 4.470 0.001 0.000 0.265 22 S C 1.084 175.789 174.600 0.174 0.000 1.240 22 S CA -0.664 57.603 58.200 0.111 0.000 0.986 22 S CB 1.228 64.478 63.200 0.084 0.000 0.985 22 S HN 0.570 nan 8.310 nan 0.000 0.562 23 L N 0.295 121.623 121.223 0.176 0.000 2.291 23 L HA 0.002 4.342 4.340 0.001 0.000 0.214 23 L C 2.131 179.102 176.870 0.168 0.000 1.120 23 L CA 0.656 55.611 54.840 0.191 0.000 0.799 23 L CB -0.542 41.590 42.059 0.122 0.000 0.925 23 L HN 0.701 nan 8.230 nan 0.000 0.446 24 L N -0.701 120.606 121.223 0.140 0.000 2.027 24 L HA -0.197 4.144 4.340 0.001 0.000 0.206 24 L C 2.375 179.300 176.870 0.093 0.000 1.074 24 L CA 1.360 56.302 54.840 0.171 0.000 0.745 24 L CB -0.486 41.674 42.059 0.168 0.000 0.898 24 L HN 0.263 nan 8.230 nan 0.000 0.433 25 E N -0.580 119.633 120.200 0.022 0.000 2.077 25 E HA -0.237 4.113 4.350 0.001 0.000 0.193 25 E C 2.067 178.556 176.600 -0.184 0.000 0.989 25 E CA 1.512 57.855 56.400 -0.095 0.000 0.800 25 E CB -0.180 29.491 29.700 -0.050 0.000 0.746 25 E HN 0.445 nan 8.360 nan 0.000 0.452 26 W N 0.847 122.101 121.300 -0.075 0.000 2.363 26 W HA -0.154 4.506 4.660 0.001 0.000 0.296 26 W C 2.578 179.011 176.519 -0.145 0.000 1.212 26 W CA 0.910 58.172 57.345 -0.139 0.000 1.260 26 W CB -0.101 29.295 29.460 -0.108 0.000 1.131 26 W HN 0.098 nan 8.180 nan 0.000 0.530 27 A N -0.772 122.138 122.820 0.150 0.000 1.877 27 A HA -0.286 4.035 4.320 0.001 0.000 0.216 27 A C 1.897 179.381 177.584 -0.167 0.000 1.186 27 A CA 1.766 53.911 52.037 0.179 0.000 0.620 27 A CB -1.567 17.617 19.000 0.307 0.000 0.822 27 A HN 0.458 nan 8.150 nan 0.000 0.443 28 c N -1.019 117.119 118.600 -0.771 0.000 2.436 28 c HA -0.056 4.515 4.570 0.001 0.000 0.277 28 c C 2.685 176.381 174.090 -0.658 0.000 1.241 28 c CA 1.363 56.630 56.329 -1.769 0.000 1.721 28 c CB -1.373 40.083 42.510 -1.757 0.000 2.043 28 c HN 0.407 nan 8.230 nan 0.000 0.472 29 V N 1.401 121.130 119.914 -0.308 0.000 2.343 29 V HA -0.209 3.912 4.120 0.001 0.000 0.247 29 V C 2.493 178.580 176.094 -0.012 0.000 1.051 29 V CA 2.288 64.537 62.300 -0.085 0.000 1.036 29 V CB -0.685 31.040 31.823 -0.164 0.000 0.654 29 V HN 0.606 nan 8.190 nan 0.000 0.451 30 L N -1.253 119.971 121.223 0.002 0.000 2.141 30 L HA -0.169 4.171 4.340 0.001 0.000 0.209 30 L C 2.377 179.131 176.870 -0.193 0.000 1.094 30 L CA 1.684 56.520 54.840 -0.007 0.000 0.763 30 L CB -0.636 41.458 42.059 0.057 0.000 0.908 30 L HN 0.384 nan 8.230 nan 0.000 0.437 31 F N 0.784 120.427 119.950 -0.512 0.000 2.102 31 F HA -0.231 4.297 4.527 0.001 0.000 0.298 31 F C 2.416 177.890 175.800 -0.544 0.000 1.105 31 F CA 1.839 59.302 58.000 -0.896 0.000 1.239 31 F CB -0.275 38.272 39.000 -0.754 0.000 0.991 31 F HN 0.080 nan 8.300 nan 0.000 0.474 32 H N -1.378 117.598 119.070 -0.157 0.000 2.502 32 H HA -0.021 4.536 4.556 0.001 0.000 0.283 32 H C 2.052 177.293 175.328 -0.146 0.000 1.015 32 H CA 1.555 57.529 56.048 -0.124 0.000 1.298 32 H CB -0.140 29.638 29.762 0.027 0.000 1.411 32 H HN 0.226 nan 8.280 nan 0.000 0.556 33 T N -1.058 113.486 114.554 -0.015 0.000 2.852 33 T HA -0.069 4.281 4.350 0.001 0.000 0.256 33 T C 1.635 176.314 174.700 -0.034 0.000 1.038 33 T CA 1.426 63.556 62.100 0.050 0.000 1.141 33 T CB 0.027 69.026 68.868 0.217 0.000 0.869 33 T HN 0.419 nan 8.240 nan 0.000 0.439 34 S N -0.618 115.007 115.700 -0.125 0.000 2.960 34 S HA 0.466 4.936 4.470 0.001 0.000 0.256 34 S C 1.357 175.816 174.600 -0.234 0.000 1.017 34 S CA 0.273 58.398 58.200 -0.125 0.000 1.144 34 S CB 0.272 63.452 63.200 -0.033 0.000 1.109 34 S HN 0.633 nan 8.310 nan 0.000 0.638 35 G N 1.419 109.920 108.800 -0.499 0.000 2.321 35 G HA2 -0.351 3.609 3.960 0.001 0.000 0.287 35 G HA3 -0.351 3.609 3.960 0.001 0.000 0.287 35 G C 0.338 175.053 174.900 -0.309 0.000 1.018 35 G CA 0.374 45.066 45.100 -0.679 0.000 0.855 35 G HN 0.875 nan 8.290 nan 0.000 0.507 36 Y N -2.752 117.465 120.300 -0.139 0.000 4.604 36 Y HA -0.192 4.359 4.550 0.001 0.000 0.230 36 Y C 0.930 176.798 175.900 -0.053 0.000 1.066 36 Y CA 0.623 58.683 58.100 -0.067 0.000 1.990 36 Y CB -2.125 36.338 38.460 0.006 0.000 1.619 36 Y HN 0.617 nan 8.280 nan 0.000 0.649 37 D N 0.557 120.995 120.400 0.063 0.000 2.313 37 D HA 0.312 4.953 4.640 0.001 0.000 0.239 37 D C 1.263 177.591 176.300 0.046 0.000 1.142 37 D CA 0.540 54.568 54.000 0.047 0.000 0.847 37 D CB 1.040 41.848 40.800 0.014 0.000 1.082 37 D HN 0.242 nan 8.370 nan 0.000 0.480 38 T N 0.994 115.581 114.554 0.053 0.000 2.977 38 T HA -0.183 4.167 4.350 0.001 0.000 0.271 38 T C 1.108 175.855 174.700 0.078 0.000 1.105 38 T CA 1.142 63.281 62.100 0.065 0.000 1.116 38 T CB -0.093 68.810 68.868 0.058 0.000 0.878 38 T HN 0.494 nan 8.240 nan 0.000 0.509 39 Q N 0.449 120.286 119.800 0.061 0.000 2.198 39 Q HA 0.542 4.883 4.340 0.001 0.000 0.209 39 Q C 0.586 176.613 176.000 0.044 0.000 0.848 39 Q CA -0.385 55.456 55.803 0.063 0.000 0.974 39 Q CB 0.632 29.399 28.738 0.049 0.000 1.115 39 Q HN 0.647 nan 8.270 nan 0.000 0.494 40 A N 0.989 123.829 122.820 0.033 0.000 2.546 40 A HA 0.282 4.603 4.320 0.001 0.000 0.243 40 A C -0.167 177.400 177.584 -0.027 0.000 1.063 40 A CA 0.291 52.327 52.037 -0.001 0.000 0.757 40 A CB 0.345 19.342 19.000 -0.004 0.000 0.991 40 A HN 0.125 nan 8.150 nan 0.000 0.503 41 V N 3.654 123.520 119.914 -0.079 0.000 2.686 41 V HA 0.554 4.674 4.120 0.001 0.000 0.306 41 V C -0.570 175.425 176.094 -0.164 0.000 1.065 41 V CA -0.400 61.788 62.300 -0.186 0.000 0.894 41 V CB 1.903 33.610 31.823 -0.194 0.000 1.004 41 V HN 0.764 nan 8.190 nan 0.000 0.424 42 V N 3.776 123.571 119.914 -0.198 0.000 2.888 42 V HA 0.544 4.665 4.120 0.001 0.000 0.309 42 V C -0.551 175.454 176.094 -0.150 0.000 1.114 42 V CA -0.953 61.264 62.300 -0.138 0.000 0.940 42 V CB 2.500 34.267 31.823 -0.094 0.000 1.021 42 V HN 0.834 nan 8.190 nan 0.000 0.426 43 N N 1.894 120.524 118.700 -0.117 0.000 2.463 43 N HA 0.424 5.165 4.740 0.001 0.000 0.270 43 N C -0.036 175.420 175.510 -0.090 0.000 1.205 43 N CA -0.386 52.598 53.050 -0.109 0.000 0.974 43 N CB 2.205 40.638 38.487 -0.089 0.000 1.197 43 N HN 0.875 nan 8.380 nan 0.000 0.504 44 D N -0.538 119.809 120.400 -0.089 0.000 2.973 44 D HA 0.162 4.803 4.640 0.001 0.000 0.187 44 D C -0.735 175.524 176.300 -0.068 0.000 1.467 44 D CA 0.246 54.201 54.000 -0.075 0.000 1.515 44 D CB 0.641 41.395 40.800 -0.078 0.000 1.182 44 D HN 0.335 nan 8.370 nan 0.000 0.213 45 N N 0.092 118.746 118.700 -0.077 0.000 2.791 45 N HA 0.360 5.101 4.740 0.001 0.000 0.265 45 N C 0.092 175.548 175.510 -0.090 0.000 1.580 45 N CA 0.259 53.269 53.050 -0.067 0.000 0.809 45 N CB 1.509 39.967 38.487 -0.049 0.000 1.178 45 N HN 0.503 nan 8.380 nan 0.000 0.499 46 G N 0.912 109.653 108.800 -0.097 0.000 2.147 46 G HA2 -0.278 3.683 3.960 0.001 0.000 0.244 46 G HA3 -0.278 3.683 3.960 0.001 0.000 0.244 46 G C 0.021 174.789 174.900 -0.221 0.000 1.005 46 G CA 0.701 45.727 45.100 -0.123 0.000 0.713 46 G HN 0.658 nan 8.290 nan 0.000 0.515 47 S N -1.827 113.746 115.700 -0.212 0.000 2.651 47 S HA 0.881 5.352 4.470 0.001 0.000 0.279 47 S C -0.652 173.845 174.600 -0.172 0.000 1.148 47 S CA 0.048 58.084 58.200 -0.273 0.000 0.837 47 S CB 2.653 65.675 63.200 -0.297 0.000 1.138 47 S HN 0.756 nan 8.310 nan 0.000 0.478 48 T N 1.434 115.908 114.554 -0.133 0.000 2.893 48 T HA 0.571 4.921 4.350 0.001 0.000 0.291 48 T C -1.331 173.290 174.700 -0.132 0.000 1.028 48 T CA -0.798 61.190 62.100 -0.186 0.000 0.995 48 T CB 1.484 70.175 68.868 -0.294 0.000 1.051 48 T HN 0.688 nan 8.240 nan 0.000 0.470 49 E N 1.580 121.651 120.200 -0.215 0.000 2.171 49 E HA 0.427 4.777 4.350 0.001 0.000 0.271 49 E C -1.356 175.156 176.600 -0.146 0.000 0.916 49 E CA -0.774 55.617 56.400 -0.016 0.000 0.774 49 E CB 1.713 31.430 29.700 0.029 0.000 1.128 49 E HN 0.530 nan 8.360 nan 0.000 0.403 50 Y N 0.746 121.111 120.300 0.110 0.000 2.377 50 Y HA 0.507 5.057 4.550 0.001 0.000 0.339 50 Y C 1.005 176.988 175.900 0.138 0.000 1.011 50 Y CA -0.058 58.104 58.100 0.104 0.000 1.093 50 Y CB 1.954 40.469 38.460 0.092 0.000 1.201 50 Y HN 0.850 nan 8.280 nan 0.000 0.455 51 G N 1.322 110.274 108.800 0.252 0.000 2.750 51 G HA2 -0.295 3.665 3.960 0.001 0.000 0.228 51 G HA3 -0.295 3.665 3.960 0.001 0.000 0.228 51 G C 0.466 175.470 174.900 0.173 0.000 1.367 51 G CA -0.084 45.139 45.100 0.205 0.000 0.871 51 G HN 0.851 nan 8.290 nan 0.000 0.560 52 L N -0.909 120.392 121.223 0.131 0.000 2.064 52 L HA -0.004 4.337 4.340 0.001 0.000 0.216 52 L C 2.464 179.313 176.870 -0.035 0.000 1.077 52 L CA 3.149 57.987 54.840 -0.002 0.000 0.766 52 L CB -0.581 41.407 42.059 -0.117 0.000 0.890 52 L HN 0.549 nan 8.230 nan 0.000 0.435 53 F N -1.165 118.904 119.950 0.199 0.000 2.776 53 F HA 0.132 4.659 4.527 0.001 0.000 0.300 53 F C 1.053 177.148 175.800 0.493 0.000 1.116 53 F CA -0.076 58.157 58.000 0.388 0.000 1.375 53 F CB -0.024 39.181 39.000 0.342 0.000 1.109 53 F HN 0.053 nan 8.300 nan 0.000 0.585 54 Q N 0.799 120.865 119.800 0.443 0.000 2.451 54 Q HA -0.216 4.124 4.340 0.001 0.000 0.305 54 Q C -0.174 176.053 176.000 0.378 0.000 1.345 54 Q CA 0.531 56.528 55.803 0.324 0.000 0.854 54 Q CB -2.076 26.797 28.738 0.224 0.000 1.162 54 Q HN 0.460 nan 8.270 nan 0.000 0.440 55 I N 0.624 121.423 120.570 0.382 0.000 2.618 55 I HA -0.014 4.156 4.170 0.001 0.000 0.284 55 I C 1.168 177.510 176.117 0.376 0.000 1.146 55 I CA 0.437 61.900 61.300 0.272 0.000 1.425 55 I CB 0.824 38.927 38.000 0.173 0.000 1.383 55 I HN 0.128 nan 8.210 nan 0.000 0.562 56 S N 3.937 119.896 115.700 0.431 0.000 2.586 56 S HA 0.087 4.557 4.470 0.001 0.000 0.274 56 S C 0.813 175.633 174.600 0.368 0.000 1.281 56 S CA -0.816 57.626 58.200 0.403 0.000 1.035 56 S CB 0.833 64.277 63.200 0.408 0.000 0.962 56 S HN 0.699 nan 8.310 nan 0.000 0.512 57 D N 3.444 123.991 120.400 0.245 0.000 2.349 57 D HA -0.035 4.606 4.640 0.001 0.000 0.224 57 D C 1.539 177.850 176.300 0.018 0.000 1.029 57 D CA 0.209 54.303 54.000 0.157 0.000 0.879 57 D CB -0.201 40.706 40.800 0.177 0.000 0.906 57 D HN 0.582 nan 8.370 nan 0.000 0.528 58 R N -0.743 119.668 120.500 -0.149 0.000 2.081 58 R HA -0.070 4.271 4.340 0.001 0.000 0.235 58 R C 0.652 176.644 176.300 -0.514 0.000 1.131 58 R CA 1.399 57.227 56.100 -0.452 0.000 0.960 58 R CB -0.014 29.850 30.300 -0.727 0.000 0.856 58 R HN 0.207 nan 8.270 nan 0.000 0.436 59 F N -3.979 115.915 119.950 -0.094 0.000 2.856 59 F HA 0.205 4.733 4.527 0.002 0.000 0.338 59 F C 0.877 176.288 175.800 -0.649 0.000 1.005 59 F CA -0.762 56.957 58.000 -0.468 0.000 1.155 59 F CB -0.148 38.328 39.000 -0.874 0.000 1.010 59 F HN -0.032 nan 8.300 nan 0.000 0.587 60 W N 0.409 121.817 121.300 0.179 0.000 2.588 60 W HA 0.272 4.932 4.660 0.001 0.000 0.277 60 W C 0.866 177.405 176.519 0.034 0.000 1.221 60 W CA 0.175 57.565 57.345 0.075 0.000 1.355 60 W CB -0.290 29.171 29.460 0.002 0.000 1.083 60 W HN -0.010 nan 8.180 nan 0.000 0.581 61 c N -0.803 117.914 118.600 0.195 0.000 2.971 61 c HA 0.689 5.259 4.570 0.001 0.000 0.310 61 c C -0.377 173.737 174.090 0.039 0.000 1.285 61 c CA -1.783 54.593 56.329 0.077 0.000 1.593 61 c CB 1.326 43.840 42.510 0.006 0.000 2.076 61 c HN 0.114 nan 8.230 nan 0.000 0.472 62 K N 1.647 122.046 120.400 -0.002 0.000 2.248 62 K HA 0.572 4.893 4.320 0.001 0.000 0.281 62 K C -0.008 176.576 176.600 -0.025 0.000 1.054 62 K CA 0.252 56.544 56.287 0.009 0.000 0.903 62 K CB 0.912 33.411 32.500 -0.001 0.000 1.077 62 K HN 1.033 nan 8.250 nan 0.000 0.474 63 S N 2.039 117.762 115.700 0.037 0.000 2.537 63 S HA 0.188 4.659 4.470 0.001 0.000 0.301 63 S C 0.730 175.377 174.600 0.079 0.000 1.092 63 S CA -0.847 57.373 58.200 0.033 0.000 1.048 63 S CB 1.891 65.153 63.200 0.103 0.000 1.053 63 S HN 0.562 nan 8.310 nan 0.000 0.501 64 S N 1.261 116.996 115.700 0.060 0.000 2.420 64 S HA -0.159 4.312 4.470 0.001 0.000 0.237 64 S C 1.529 176.179 174.600 0.082 0.000 1.023 64 S CA 1.730 59.964 58.200 0.057 0.000 0.991 64 S CB -0.478 62.750 63.200 0.046 0.000 0.792 64 S HN 0.949 nan 8.310 nan 0.000 0.488 65 E N -0.888 119.384 120.200 0.121 0.000 2.465 65 E HA 0.136 4.486 4.350 0.001 0.000 0.191 65 E C -0.243 176.524 176.600 0.278 0.000 1.053 65 E CA -0.014 56.474 56.400 0.147 0.000 0.869 65 E CB 0.094 29.865 29.700 0.118 0.000 0.977 65 E HN 0.402 nan 8.360 nan 0.000 0.483 66 F N 0.881 120.833 119.950 0.003 0.000 2.664 66 F HA 0.372 4.900 4.527 0.001 0.000 0.353 66 F C -2.470 173.319 175.800 -0.018 0.000 1.498 66 F CA -2.610 55.383 58.000 -0.011 0.000 1.109 66 F CB 1.853 40.844 39.000 -0.014 0.000 1.728 66 F HN -0.112 nan 8.300 nan 0.000 0.580 67 P HA -0.128 nan 4.420 nan 0.000 0.230 67 P C 1.359 178.557 177.300 -0.170 0.000 1.158 67 P CA 1.056 64.110 63.100 -0.078 0.000 0.769 67 P CB 0.166 31.834 31.700 -0.053 0.000 0.807 68 E N -0.910 119.076 120.200 -0.356 0.000 2.170 68 E HA -0.041 4.309 4.350 0.001 0.000 0.191 68 E C 0.910 177.288 176.600 -0.371 0.000 0.981 68 E CA 0.254 56.411 56.400 -0.405 0.000 0.830 68 E CB -0.835 28.525 29.700 -0.567 0.000 0.775 68 E HN 0.028 nan 8.360 nan 0.000 0.470 69 S N 1.142 116.579 115.700 -0.440 0.000 2.593 69 S HA -0.130 4.341 4.470 0.001 0.000 0.303 69 S C 0.793 175.364 174.600 -0.049 0.000 1.267 69 S CA 0.155 58.289 58.200 -0.110 0.000 1.047 69 S CB 0.622 63.930 63.200 0.180 0.000 0.777 69 S HN 0.206 nan 8.310 nan 0.000 0.498 70 E N 2.914 123.115 120.200 0.002 0.000 2.265 70 E HA -0.144 4.207 4.350 0.001 0.000 0.196 70 E C 1.004 177.578 176.600 -0.043 0.000 0.996 70 E CA 0.950 57.331 56.400 -0.031 0.000 0.832 70 E CB -0.397 29.274 29.700 -0.049 0.000 0.756 70 E HN 0.862 nan 8.360 nan 0.000 0.491 71 N N 0.126 118.813 118.700 -0.021 0.000 2.699 71 N HA -0.260 4.480 4.740 0.001 0.000 0.256 71 N C 0.371 175.879 175.510 -0.003 0.000 0.993 71 N CA 0.033 53.086 53.050 0.004 0.000 0.759 71 N CB -0.811 37.678 38.487 0.004 0.000 0.906 71 N HN 0.213 nan 8.380 nan 0.000 0.541 72 I N -0.709 119.828 120.570 -0.055 0.000 2.315 72 I HA -0.354 3.816 4.170 0.001 0.000 0.251 72 I C 2.118 178.291 176.117 0.093 0.000 1.125 72 I CA 1.326 62.610 61.300 -0.026 0.000 1.392 72 I CB -0.352 37.549 38.000 -0.165 0.000 1.065 72 I HN 0.533 nan 8.210 nan 0.000 0.424 73 c N 1.022 119.717 118.600 0.159 0.000 2.562 73 c HA 0.227 4.798 4.570 0.001 0.000 0.266 73 c C 1.793 175.917 174.090 0.055 0.000 1.382 73 c CA 0.371 56.776 56.329 0.126 0.000 1.742 73 c CB -1.518 41.080 42.510 0.147 0.000 1.812 73 c HN 0.779 nan 8.230 nan 0.000 0.559 74 G N 2.071 110.895 108.800 0.039 0.000 2.338 74 G HA2 -0.247 3.714 3.960 0.001 0.000 0.296 74 G HA3 -0.247 3.714 3.960 0.001 0.000 0.296 74 G C -0.201 174.702 174.900 0.006 0.000 1.040 74 G CA 0.825 45.934 45.100 0.015 0.000 1.004 74 G HN 0.860 nan 8.290 nan 0.000 0.509 75 I N -3.603 116.970 120.570 0.006 0.000 2.913 75 I HA 0.796 4.967 4.170 0.001 0.000 0.302 75 I C -0.034 176.066 176.117 -0.027 0.000 1.246 75 I CA -1.163 60.131 61.300 -0.010 0.000 1.010 75 I CB 1.959 39.952 38.000 -0.011 0.000 1.259 75 I HN 0.138 nan 8.210 nan 0.000 0.434 76 S N 2.277 117.953 115.700 -0.041 0.000 2.548 76 S HA 0.188 4.659 4.470 0.001 0.000 0.277 76 S C 1.063 175.584 174.600 -0.131 0.000 1.315 76 S CA -0.536 57.622 58.200 -0.069 0.000 1.050 76 S CB 0.751 63.919 63.200 -0.052 0.000 0.918 76 S HN 0.780 nan 8.310 nan 0.000 0.497 77 c N 3.528 121.980 118.600 -0.247 0.000 2.403 77 c HA -0.072 4.498 4.570 0.001 0.000 0.279 77 c C 2.093 175.925 174.090 -0.431 0.000 1.269 77 c CA 0.505 56.520 56.329 -0.524 0.000 1.774 77 c CB -1.234 40.584 42.510 -1.154 0.000 1.993 77 c HN 0.837 nan 8.230 nan 0.000 0.496 78 D N 0.716 120.973 120.400 -0.240 0.000 2.263 78 D HA -0.096 4.545 4.640 0.001 0.000 0.208 78 D C 1.919 178.205 176.300 -0.023 0.000 0.971 78 D CA 1.053 55.011 54.000 -0.070 0.000 0.867 78 D CB -0.331 40.457 40.800 -0.021 0.000 0.929 78 D HN 0.362 nan 8.370 nan 0.000 0.492 79 K N 0.069 120.443 120.400 -0.044 0.000 2.504 79 K HA 0.102 4.423 4.320 0.001 0.000 0.195 79 K C 1.520 178.129 176.600 0.014 0.000 1.036 79 K CA 0.124 56.404 56.287 -0.011 0.000 0.984 79 K CB -0.075 32.413 32.500 -0.019 0.000 0.788 79 K HN 0.191 nan 8.250 nan 0.000 0.488 80 L N -0.195 121.041 121.223 0.022 0.000 2.628 80 L HA 0.189 4.529 4.340 0.001 0.000 0.229 80 L C 0.747 177.699 176.870 0.137 0.000 1.137 80 L CA 0.094 54.987 54.840 0.089 0.000 0.909 80 L CB 0.184 42.313 42.059 0.118 0.000 1.137 80 L HN 0.030 nan 8.230 nan 0.000 0.470 81 L N -0.496 120.795 121.223 0.113 0.000 2.808 81 L HA 0.166 4.507 4.340 0.001 0.000 0.246 81 L C 0.349 177.268 176.870 0.081 0.000 1.153 81 L CA -0.325 54.590 54.840 0.123 0.000 0.956 81 L CB -0.069 42.079 42.059 0.149 0.000 1.270 81 L HN 0.276 nan 8.230 nan 0.000 0.528 82 D N -2.181 118.257 120.400 0.064 0.000 2.530 82 D HA 0.102 4.742 4.640 0.001 0.000 0.282 82 D C -0.027 176.301 176.300 0.047 0.000 1.204 82 D CA -0.427 53.601 54.000 0.047 0.000 1.093 82 D CB 0.497 41.317 40.800 0.033 0.000 1.154 82 D HN -0.219 nan 8.370 nan 0.000 0.593 83 D N -1.621 118.800 120.400 0.035 0.000 2.424 83 D HA 0.143 4.784 4.640 0.001 0.000 0.220 83 D C -0.646 175.670 176.300 0.027 0.000 1.150 83 D CA -0.097 53.922 54.000 0.032 0.000 0.831 83 D CB 0.162 40.977 40.800 0.026 0.000 0.981 83 D HN 0.325 nan 8.370 nan 0.000 0.500 84 E N 0.841 121.057 120.200 0.027 0.000 2.055 84 E HA 0.138 4.488 4.350 0.001 0.000 0.274 84 E C 0.335 176.950 176.600 0.026 0.000 0.949 84 E CA -0.377 56.035 56.400 0.019 0.000 0.775 84 E CB 1.311 31.018 29.700 0.011 0.000 1.097 84 E HN -0.051 nan 8.360 nan 0.000 0.404 85 L N 3.196 124.436 121.223 0.028 0.000 2.554 85 L HA -0.013 4.328 4.340 0.001 0.000 0.226 85 L C 0.970 177.844 176.870 0.006 0.000 1.137 85 L CA 1.099 55.966 54.840 0.045 0.000 0.863 85 L CB -0.434 41.661 42.059 0.060 0.000 0.985 85 L HN 0.488 nan 8.230 nan 0.000 0.451 86 D N 0.030 120.420 120.400 -0.016 0.000 2.106 86 D HA -0.238 4.403 4.640 0.001 0.000 0.191 86 D C 1.657 177.916 176.300 -0.069 0.000 0.997 86 D CA 1.704 55.677 54.000 -0.045 0.000 0.834 86 D CB -0.085 40.693 40.800 -0.036 0.000 0.956 86 D HN 0.455 nan 8.370 nan 0.000 0.448 87 D N 0.337 120.708 120.400 -0.049 0.000 2.183 87 D HA -0.132 4.508 4.640 0.001 0.000 0.203 87 D C 1.148 177.394 176.300 -0.090 0.000 0.969 87 D CA 0.879 54.843 54.000 -0.060 0.000 0.842 87 D CB -0.630 40.150 40.800 -0.033 0.000 0.957 87 D HN 0.176 nan 8.370 nan 0.000 0.484 88 D N 0.664 121.024 120.400 -0.066 0.000 2.097 88 D HA -0.076 4.564 4.640 0.001 0.000 0.195 88 D C 2.178 178.240 176.300 -0.398 0.000 0.989 88 D CA 0.874 54.812 54.000 -0.102 0.000 0.827 88 D CB -0.220 40.656 40.800 0.126 0.000 0.966 88 D HN 0.280 nan 8.370 nan 0.000 0.456 89 I N 0.938 121.306 120.570 -0.336 0.000 2.179 89 I HA -0.261 3.910 4.170 0.001 0.000 0.242 89 I C 2.426 178.286 176.117 -0.427 0.000 1.088 89 I CA 1.080 62.088 61.300 -0.487 0.000 1.357 89 I CB -0.337 37.500 38.000 -0.271 0.000 1.051 89 I HN -0.020 nan 8.210 nan 0.000 0.409 90 A N -0.308 122.347 122.820 -0.276 0.000 1.940 90 A HA -0.289 4.032 4.320 0.001 0.000 0.219 90 A C 2.523 179.979 177.584 -0.212 0.000 1.176 90 A CA 1.972 53.873 52.037 -0.227 0.000 0.631 90 A CB -1.286 17.628 19.000 -0.143 0.000 0.814 90 A HN 0.633 nan 8.150 nan 0.000 0.446 91 c N -0.896 117.578 118.600 -0.211 0.000 2.466 91 c HA 0.180 4.750 4.570 0.001 0.000 0.278 91 c C 3.166 177.102 174.090 -0.256 0.000 1.288 91 c CA 1.031 57.263 56.329 -0.163 0.000 1.722 91 c CB -1.306 41.136 42.510 -0.113 0.000 2.017 91 c HN 0.684 nan 8.230 nan 0.000 0.488 92 A N 0.343 122.907 122.820 -0.426 0.000 1.908 92 A HA -0.205 4.116 4.320 0.001 0.000 0.218 92 A C 2.243 179.724 177.584 -0.171 0.000 1.181 92 A CA 1.903 53.705 52.037 -0.392 0.000 0.627 92 A CB -0.642 17.691 19.000 -1.112 0.000 0.818 92 A HN 0.757 nan 8.150 nan 0.000 0.445 93 K N -0.341 119.901 120.400 -0.264 0.000 2.063 93 K HA -0.158 4.163 4.320 0.001 0.000 0.208 93 K C 2.125 178.749 176.600 0.040 0.000 1.048 93 K CA 1.691 57.865 56.287 -0.187 0.000 0.928 93 K CB -0.177 32.020 32.500 -0.506 0.000 0.713 93 K HN 0.439 nan 8.250 nan 0.000 0.442 94 K N 0.666 121.051 120.400 -0.025 0.000 2.057 94 K HA -0.086 4.234 4.320 0.001 0.000 0.207 94 K C 2.132 178.753 176.600 0.034 0.000 1.049 94 K CA 1.162 57.489 56.287 0.067 0.000 0.931 94 K CB -0.136 32.428 32.500 0.107 0.000 0.714 94 K HN 0.114 nan 8.250 nan 0.000 0.440 95 I N 1.285 121.717 120.570 -0.231 0.000 2.208 95 I HA -0.320 3.851 4.170 0.001 0.000 0.245 95 I C 2.274 178.340 176.117 -0.086 0.000 1.097 95 I CA 1.199 62.155 61.300 -0.574 0.000 1.363 95 I CB -0.252 37.093 38.000 -1.092 0.000 1.051 95 I HN 0.160 nan 8.210 nan 0.000 0.413 96 L N 0.430 121.747 121.223 0.156 0.000 2.012 96 L HA -0.236 4.104 4.340 0.001 0.000 0.210 96 L C 2.829 179.792 176.870 0.154 0.000 1.073 96 L CA 1.549 56.543 54.840 0.256 0.000 0.748 96 L CB -0.627 41.665 42.059 0.388 0.000 0.891 96 L HN 0.258 nan 8.230 nan 0.000 0.431 97 A N -0.373 122.559 122.820 0.187 0.000 1.972 97 A HA -0.148 4.172 4.320 0.001 0.000 0.219 97 A C 2.121 179.765 177.584 0.101 0.000 1.169 97 A CA 1.532 53.643 52.037 0.123 0.000 0.635 97 A CB -0.442 18.670 19.000 0.187 0.000 0.810 97 A HN 0.409 nan 8.150 nan 0.000 0.446 98 I N -1.839 118.811 120.570 0.132 0.000 2.499 98 I HA -0.019 4.152 4.170 0.001 0.000 0.243 98 I C 2.404 178.605 176.117 0.139 0.000 1.085 98 I CA 1.357 62.747 61.300 0.151 0.000 1.422 98 I CB -0.048 38.107 38.000 0.259 0.000 1.165 98 I HN 0.273 nan 8.210 nan 0.000 0.440 99 K N 0.616 121.107 120.400 0.151 0.000 2.276 99 K HA 0.233 4.554 4.320 0.001 0.000 0.198 99 K C 0.650 177.313 176.600 0.105 0.000 1.052 99 K CA 0.856 57.226 56.287 0.138 0.000 0.984 99 K CB 0.594 33.208 32.500 0.190 0.000 0.836 99 K HN 0.379 nan 8.250 nan 0.000 0.490 100 G N 0.902 109.765 108.800 0.105 0.000 2.661 100 G HA2 -0.230 3.731 3.960 0.001 0.000 0.685 100 G HA3 -0.230 3.731 3.960 0.001 0.000 0.685 100 G C 0.111 175.122 174.900 0.184 0.000 1.298 100 G CA -0.263 44.903 45.100 0.109 0.000 0.855 100 G HN 0.137 nan 8.290 nan 0.000 0.560 101 I N 0.149 120.783 120.570 0.108 0.000 2.657 101 I HA -0.017 4.154 4.170 0.001 0.000 0.261 101 I C 1.833 178.046 176.117 0.160 0.000 1.212 101 I CA 2.049 63.393 61.300 0.074 0.000 1.453 101 I CB -0.117 37.604 38.000 -0.465 0.000 1.092 101 I HN 0.475 nan 8.210 nan 0.000 0.452 102 D N -1.072 119.402 120.400 0.124 0.000 2.378 102 D HA -0.183 4.458 4.640 0.001 0.000 0.227 102 D C 1.693 178.055 176.300 0.103 0.000 1.012 102 D CA 0.484 54.562 54.000 0.130 0.000 0.905 102 D CB -0.227 40.633 40.800 0.100 0.000 0.895 102 D HN 0.516 nan 8.370 nan 0.000 0.532 103 Y N 0.180 120.452 120.300 -0.048 0.000 2.224 103 Y HA -0.133 4.418 4.550 0.001 0.000 0.289 103 Y C 0.531 176.219 175.900 -0.353 0.000 1.146 103 Y CA 0.884 58.801 58.100 -0.304 0.000 1.182 103 Y CB 0.000 38.011 38.460 -0.749 0.000 0.983 103 Y HN -0.058 nan 8.280 nan 0.000 0.524 104 W N 3.431 124.754 121.300 0.038 0.000 2.497 104 W HA 0.155 4.815 4.660 0.001 0.000 0.354 104 W C 0.797 177.303 176.519 -0.022 0.000 1.111 104 W CA -0.513 56.827 57.345 -0.007 0.000 1.510 104 W CB 0.410 29.926 29.460 0.093 0.000 1.466 104 W HN 0.216 nan 8.180 nan 0.000 0.409 105 K N 1.981 122.385 120.400 0.006 0.000 2.360 105 K HA -0.105 4.216 4.320 0.001 0.000 0.201 105 K C 1.918 178.553 176.600 0.058 0.000 1.046 105 K CA 0.971 57.270 56.287 0.019 0.000 0.945 105 K CB 0.220 32.687 32.500 -0.055 0.000 0.750 105 K HN 0.340 nan 8.250 nan 0.000 0.464 106 A N 0.243 123.123 122.820 0.099 0.000 2.123 106 A HA -0.108 4.213 4.320 0.001 0.000 0.214 106 A C 1.755 179.363 177.584 0.040 0.000 1.152 106 A CA 0.394 52.458 52.037 0.044 0.000 0.728 106 A CB -0.372 18.677 19.000 0.082 0.000 0.814 106 A HN 0.337 nan 8.150 nan 0.000 0.464 107 Y N 1.019 121.310 120.300 -0.016 0.000 2.049 107 Y HA -0.246 4.304 4.550 0.001 0.000 0.277 107 Y C 2.289 178.149 175.900 -0.068 0.000 1.143 107 Y CA 2.373 60.433 58.100 -0.067 0.000 1.115 107 Y CB -0.302 38.126 38.460 -0.054 0.000 0.975 107 Y HN 0.220 nan 8.280 nan 0.000 0.487 108 K N -0.251 120.109 120.400 -0.066 0.000 1.978 108 K HA -0.161 4.160 4.320 0.001 0.000 0.214 108 K C -0.310 176.185 176.600 -0.175 0.000 1.049 108 K CA 2.018 58.207 56.287 -0.162 0.000 0.939 108 K CB -1.447 31.044 32.500 -0.015 0.000 0.721 108 K HN 0.354 nan 8.250 nan 0.000 0.441 109 P HA -0.112 nan 4.420 nan 0.000 0.221 109 P C 0.982 178.194 177.300 -0.146 0.000 1.150 109 P CA 1.441 64.474 63.100 -0.112 0.000 0.800 109 P CB 0.193 31.843 31.700 -0.084 0.000 0.787 110 M N -1.905 117.580 119.600 -0.192 0.000 2.379 110 M HA 0.138 4.619 4.480 0.001 0.000 0.265 110 M C 0.954 177.172 176.300 -0.137 0.000 1.095 110 M CA 0.398 55.564 55.300 -0.224 0.000 1.075 110 M CB -0.581 31.699 32.600 -0.532 0.000 1.443 110 M HN -0.037 nan 8.290 nan 0.000 0.519 111 c N -0.004 118.459 118.600 -0.229 0.000 2.969 111 c HA 0.331 4.902 4.570 0.001 0.000 0.260 111 c C 1.914 175.772 174.090 -0.386 0.000 1.618 111 c CA -0.274 55.897 56.329 -0.263 0.000 1.774 111 c CB -0.943 41.395 42.510 -0.287 0.000 3.063 111 c HN 0.376 nan 8.230 nan 0.000 0.506 112 S N 1.508 117.022 115.700 -0.310 0.000 2.524 112 S HA 0.061 4.532 4.470 0.001 0.000 0.216 112 S C 0.553 175.075 174.600 -0.129 0.000 0.987 112 S CA 0.398 58.432 58.200 -0.276 0.000 0.909 112 S CB 0.061 63.130 63.200 -0.218 0.000 0.781 112 S HN 0.912 nan 8.310 nan 0.000 0.521 113 E N -0.425 119.737 120.200 -0.065 0.000 2.437 113 E HA 0.525 4.875 4.350 0.001 0.000 0.280 113 E C -1.338 175.296 176.600 0.057 0.000 1.044 113 E CA -1.319 55.077 56.400 -0.008 0.000 0.826 113 E CB 0.526 30.217 29.700 -0.014 0.000 1.358 113 E HN -0.133 nan 8.360 nan 0.000 0.459 114 K N 0.918 121.352 120.400 0.055 0.000 3.653 114 K HA -0.197 4.123 4.320 0.001 0.000 0.275 114 K C 0.244 176.941 176.600 0.161 0.000 0.962 114 K CA 0.417 56.746 56.287 0.070 0.000 0.773 114 K CB -1.544 30.984 32.500 0.046 0.000 1.463 114 K HN 0.551 nan 8.250 nan 0.000 0.450 115 L N -0.229 121.094 121.223 0.166 0.000 2.354 115 L HA -0.054 4.287 4.340 0.001 0.000 0.212 115 L C 2.322 179.319 176.870 0.211 0.000 1.091 115 L CA 0.498 55.511 54.840 0.288 0.000 0.828 115 L CB -0.159 42.006 42.059 0.176 0.000 0.973 115 L HN 0.308 nan 8.230 nan 0.000 0.461 116 E N 1.421 121.673 120.200 0.086 0.000 2.171 116 E HA -0.288 4.063 4.350 0.001 0.000 0.197 116 E C 2.137 178.721 176.600 -0.026 0.000 0.997 116 E CA 1.594 58.016 56.400 0.037 0.000 0.810 116 E CB -0.114 29.591 29.700 0.009 0.000 0.738 116 E HN 0.615 nan 8.360 nan 0.000 0.467 117 Q N -1.313 118.411 119.800 -0.127 0.000 2.364 117 Q HA -0.159 4.182 4.340 0.001 0.000 0.209 117 Q C 1.288 177.037 176.000 -0.419 0.000 0.977 117 Q CA 1.315 56.929 55.803 -0.316 0.000 0.885 117 Q CB -0.617 27.832 28.738 -0.481 0.000 0.941 117 Q HN 0.416 nan 8.270 nan 0.000 0.464 118 W N 1.506 122.802 121.300 -0.007 0.000 3.256 118 W HA 0.235 4.895 4.660 0.001 0.000 0.269 118 W C 0.908 177.433 176.519 0.011 0.000 1.310 118 W CA -0.727 56.625 57.345 0.011 0.000 1.673 118 W CB 0.448 29.932 29.460 0.039 0.000 1.115 118 W HN -0.006 nan 8.180 nan 0.000 0.686 119 R N 1.106 121.685 120.500 0.133 0.000 2.594 119 R HA 0.168 4.508 4.340 0.001 0.000 0.272 119 R C -0.048 176.274 176.300 0.036 0.000 1.074 119 R CA -0.372 55.779 56.100 0.085 0.000 1.105 119 R CB 0.591 30.922 30.300 0.052 0.000 1.008 119 R HN 0.007 nan 8.270 nan 0.000 0.472 120 c N 4.619 123.224 118.600 0.009 0.000 2.482 120 c HA 0.216 4.786 4.570 0.001 0.000 0.378 120 c C 0.703 174.789 174.090 -0.006 0.000 1.284 120 c CA -0.524 55.787 56.329 -0.030 0.000 1.826 120 c CB -0.055 42.380 42.510 -0.124 0.000 2.473 120 c HN 0.796 nan 8.230 nan 0.000 0.562 121 E N 3.378 123.576 120.200 -0.004 0.000 2.419 121 E HA 0.171 4.522 4.350 0.001 0.000 0.190 121 E C 0.037 176.649 176.600 0.019 0.000 1.040 121 E CA 0.182 56.585 56.400 0.005 0.000 0.900 121 E CB 0.060 29.754 29.700 -0.010 0.000 1.054 121 E HN 0.572 nan 8.360 nan 0.000 0.462 122 K N 1.384 121.807 120.400 0.038 0.000 2.259 122 K HA 0.458 4.779 4.320 0.001 0.000 0.252 122 K C -2.215 174.445 176.600 0.101 0.000 0.936 122 K CA -1.962 54.360 56.287 0.059 0.000 0.810 122 K CB 1.692 34.233 32.500 0.067 0.000 1.143 122 K HN -0.106 nan 8.250 nan 0.000 0.427 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.141 63.100 0.068 0.000 0.800 123 P CB 0.000 31.714 31.700 0.023 0.000 0.726