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 3is7_1_E DATA FIRST_RESID 3 DATA SEQUENCE GDKKVIQHLN KILGNELIAI NQYFLHSRMW NDWGLKRLGA HEYHESIDEM DATA SEQUENCE KHADKLIERI LFLEGLPNLQ DLGKLLIGEN TQEMLQCDLN LELKATKDLR DATA SEQUENCE EAIVHCEQVH DYVSRDLLKD ILESEEEHID YLETQLGLIQ KVGLENYLQS DATA SEQUENCE HMHE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.878 174.900 -0.036 0.000 0.946 3 G CA 0.000 45.051 45.100 -0.081 0.000 0.502 4 D N 1.090 121.483 120.400 -0.012 0.000 2.458 4 D HA 0.176 4.816 4.640 -0.000 0.000 0.243 4 D C 1.562 177.886 176.300 0.040 0.000 1.146 4 D CA 0.082 54.096 54.000 0.023 0.000 0.877 4 D CB 0.963 41.796 40.800 0.056 0.000 1.176 4 D HN 0.315 nan 8.370 nan 0.000 0.461 5 K N 2.319 122.734 120.400 0.025 0.000 2.032 5 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 5 K C 1.584 178.183 176.600 -0.001 0.000 1.048 5 K CA 1.217 57.506 56.287 0.003 0.000 0.927 5 K CB 0.118 32.610 32.500 -0.013 0.000 0.712 5 K HN 0.409 nan 8.250 nan 0.000 0.441 6 K N 0.231 120.638 120.400 0.013 0.000 2.103 6 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 6 K C 2.019 178.648 176.600 0.049 0.000 1.052 6 K CA 0.776 57.011 56.287 -0.087 0.000 0.945 6 K CB 0.016 32.340 32.500 -0.293 0.000 0.722 6 K HN -0.067 nan 8.250 nan 0.000 0.443 7 V N 2.003 122.048 119.914 0.217 0.000 2.287 7 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 7 V C 2.161 178.343 176.094 0.147 0.000 1.053 7 V CA 1.754 64.205 62.300 0.252 0.000 1.027 7 V CB -0.362 31.567 31.823 0.177 0.000 0.646 7 V HN 0.281 nan 8.190 nan 0.000 0.447 8 I N -0.399 120.216 120.570 0.076 0.000 2.208 8 I HA -0.342 3.828 4.170 -0.000 0.000 0.245 8 I C 2.691 178.818 176.117 0.018 0.000 1.097 8 I CA 1.705 63.028 61.300 0.040 0.000 1.363 8 I CB -0.431 37.576 38.000 0.012 0.000 1.051 8 I HN 0.421 nan 8.210 nan 0.000 0.413 9 Q N -0.344 119.440 119.800 -0.027 0.000 2.084 9 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 9 Q C 2.273 178.216 176.000 -0.095 0.000 0.978 9 Q CA 1.332 57.078 55.803 -0.095 0.000 0.844 9 Q CB -0.309 28.314 28.738 -0.192 0.000 0.898 9 Q HN 0.608 nan 8.270 nan 0.000 0.426 10 H N 0.685 119.734 119.070 -0.034 0.000 2.353 10 H HA -0.078 4.478 4.556 -0.000 0.000 0.300 10 H C 2.267 177.598 175.328 0.005 0.000 1.090 10 H CA 1.209 57.248 56.048 -0.016 0.000 1.327 10 H CB -0.114 29.648 29.762 -0.001 0.000 1.383 10 H HN 0.222 nan 8.280 nan 0.000 0.508 11 L N 0.553 121.860 121.223 0.140 0.000 2.042 11 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 11 L C 2.324 179.228 176.870 0.056 0.000 1.076 11 L CA 0.954 55.846 54.840 0.087 0.000 0.749 11 L CB -0.448 41.657 42.059 0.077 0.000 0.893 11 L HN 0.218 nan 8.230 nan 0.000 0.432 12 N N 0.288 119.009 118.700 0.034 0.000 2.289 12 N HA -0.206 4.533 4.740 -0.000 0.000 0.184 12 N C 1.790 177.305 175.510 0.009 0.000 1.016 12 N CA 1.219 54.277 53.050 0.013 0.000 0.872 12 N CB -0.056 38.428 38.487 -0.005 0.000 0.973 12 N HN 0.384 nan 8.380 nan 0.000 0.433 13 K N 0.558 120.966 120.400 0.012 0.000 2.098 13 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 13 K C 1.797 178.416 176.600 0.032 0.000 1.051 13 K CA 0.433 56.726 56.287 0.009 0.000 0.957 13 K CB 0.135 32.633 32.500 -0.003 0.000 0.738 13 K HN -0.082 nan 8.250 nan 0.000 0.447 14 I N 1.977 122.579 120.570 0.053 0.000 2.208 14 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 14 I C 2.402 178.543 176.117 0.041 0.000 1.097 14 I CA 0.901 62.231 61.300 0.050 0.000 1.363 14 I CB -1.286 36.747 38.000 0.055 0.000 1.051 14 I HN 0.279 nan 8.210 nan 0.000 0.413 15 L N 1.839 123.084 121.223 0.037 0.000 2.012 15 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 15 L C 2.480 179.359 176.870 0.016 0.000 1.073 15 L CA 2.371 57.229 54.840 0.030 0.000 0.748 15 L CB -1.441 40.633 42.059 0.026 0.000 0.891 15 L HN 0.237 nan 8.230 nan 0.000 0.431 16 G N -0.770 108.034 108.800 0.008 0.000 2.469 16 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.220 16 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.220 16 G C 1.448 176.344 174.900 -0.007 0.000 1.136 16 G CA 0.942 46.039 45.100 -0.004 0.000 0.759 16 G HN 0.487 nan 8.290 nan 0.000 0.562 17 N N 0.763 119.466 118.700 0.006 0.000 2.120 17 N HA -0.063 4.677 4.740 -0.000 0.000 0.188 17 N C 2.144 177.653 175.510 -0.002 0.000 1.024 17 N CA 1.015 54.068 53.050 0.006 0.000 0.852 17 N CB -0.235 38.268 38.487 0.026 0.000 1.003 17 N HN 0.301 nan 8.380 nan 0.000 0.424 18 E N 0.863 121.073 120.200 0.018 0.000 2.110 18 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 18 E C 2.212 178.798 176.600 -0.024 0.000 0.988 18 E CA 0.401 56.815 56.400 0.024 0.000 0.804 18 E CB -0.273 29.464 29.700 0.062 0.000 0.745 18 E HN 0.408 nan 8.360 nan 0.000 0.458 19 L N 0.404 121.610 121.223 -0.028 0.000 2.093 19 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 19 L C 2.516 179.338 176.870 -0.080 0.000 1.085 19 L CA 0.713 55.524 54.840 -0.048 0.000 0.755 19 L CB -0.410 41.628 42.059 -0.036 0.000 0.904 19 L HN 0.074 nan 8.230 nan 0.000 0.435 20 I N 0.111 120.630 120.570 -0.085 0.000 2.142 20 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 20 I C 2.848 178.835 176.117 -0.217 0.000 1.078 20 I CA 1.290 62.520 61.300 -0.118 0.000 1.343 20 I CB -0.494 37.452 38.000 -0.089 0.000 1.046 20 I HN 0.190 nan 8.210 nan 0.000 0.405 21 A N 1.016 123.672 122.820 -0.273 0.000 1.902 21 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 21 A C 2.312 179.525 177.584 -0.618 0.000 1.181 21 A CA 1.495 53.154 52.037 -0.630 0.000 0.623 21 A CB -0.882 17.846 19.000 -0.452 0.000 0.818 21 A HN 0.381 nan 8.150 nan 0.000 0.443 22 I N 0.097 120.522 120.570 -0.242 0.000 2.118 22 I HA -0.339 3.831 4.170 -0.000 0.000 0.241 22 I C 2.196 178.282 176.117 -0.052 0.000 1.070 22 I CA 1.759 63.004 61.300 -0.091 0.000 1.327 22 I CB -0.504 37.463 38.000 -0.056 0.000 1.034 22 I HN 0.324 nan 8.210 nan 0.000 0.405 23 N N 0.264 118.903 118.700 -0.101 0.000 2.142 23 N HA -0.214 4.526 4.740 -0.000 0.000 0.186 23 N C 1.732 177.193 175.510 -0.081 0.000 1.023 23 N CA 1.016 54.028 53.050 -0.063 0.000 0.852 23 N CB -0.390 38.048 38.487 -0.083 0.000 0.998 23 N HN 0.429 nan 8.380 nan 0.000 0.424 24 Q N -0.576 119.097 119.800 -0.212 0.000 2.046 24 Q HA -0.144 4.195 4.340 -0.000 0.000 0.200 24 Q C 1.242 177.112 176.000 -0.218 0.000 0.975 24 Q CA 1.245 56.862 55.803 -0.309 0.000 0.836 24 Q CB -0.087 28.439 28.738 -0.352 0.000 0.896 24 Q HN 0.349 nan 8.270 nan 0.000 0.428 25 Y N -0.630 119.644 120.300 -0.043 0.000 2.242 25 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 25 Y C 1.971 177.918 175.900 0.079 0.000 1.137 25 Y CA 0.497 58.639 58.100 0.069 0.000 1.181 25 Y CB -0.968 37.569 38.460 0.129 0.000 0.989 25 Y HN 0.207 nan 8.280 nan 0.000 0.527 26 F N -0.156 119.863 119.950 0.115 0.000 2.171 26 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 26 F C 2.197 178.030 175.800 0.056 0.000 1.090 26 F CA 0.900 58.956 58.000 0.094 0.000 1.293 26 F CB -0.335 38.690 39.000 0.042 0.000 1.013 26 F HN 0.050 nan 8.300 nan 0.000 0.486 27 L N -0.317 121.002 121.223 0.160 0.000 2.072 27 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 27 L C 2.312 179.171 176.870 -0.018 0.000 1.079 27 L CA 1.985 56.857 54.840 0.054 0.000 0.752 27 L CB -1.182 40.871 42.059 -0.010 0.000 0.906 27 L HN 0.198 nan 8.230 nan 0.000 0.436 28 H N -1.597 117.410 119.070 -0.106 0.000 2.352 28 H HA -0.176 4.380 4.556 -0.000 0.000 0.299 28 H C 2.432 177.612 175.328 -0.246 0.000 1.097 28 H CA 1.196 57.043 56.048 -0.336 0.000 1.311 28 H CB 0.013 29.608 29.762 -0.278 0.000 1.377 28 H HN 0.482 nan 8.280 nan 0.000 0.504 29 S N 0.452 116.238 115.700 0.143 0.000 2.359 29 S HA -0.217 4.253 4.470 -0.000 0.000 0.223 29 S C 2.177 176.777 174.600 0.001 0.000 1.039 29 S CA 1.469 59.760 58.200 0.152 0.000 1.042 29 S CB -0.002 63.171 63.200 -0.046 0.000 0.915 29 S HN 0.222 nan 8.310 nan 0.000 0.439 30 R N 0.480 120.901 120.500 -0.132 0.000 2.148 30 R HA 0.250 4.589 4.340 -0.000 0.000 0.227 30 R C 2.333 178.514 176.300 -0.199 0.000 1.103 30 R CA 1.213 57.232 56.100 -0.135 0.000 0.983 30 R CB -0.668 29.584 30.300 -0.080 0.000 0.874 30 R HN 0.530 nan 8.270 nan 0.000 0.451 31 M N -1.659 117.740 119.600 -0.336 0.000 2.099 31 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 31 M C 1.463 177.285 176.300 -0.796 0.000 1.067 31 M CA 1.387 56.245 55.300 -0.737 0.000 1.124 31 M CB -0.278 31.762 32.600 -0.933 0.000 1.353 31 M HN 0.159 nan 8.290 nan 0.000 0.410 32 W N 1.203 122.265 121.300 -0.396 0.000 2.363 32 W HA -0.126 4.534 4.660 -0.000 0.000 0.296 32 W C 2.005 178.489 176.519 -0.058 0.000 1.212 32 W CA 1.267 58.543 57.345 -0.116 0.000 1.260 32 W CB -1.463 28.013 29.460 0.026 0.000 1.131 32 W HN 0.431 nan 8.180 nan 0.000 0.530 33 N N 0.222 118.990 118.700 0.114 0.000 2.120 33 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 33 N C 1.317 176.847 175.510 0.033 0.000 1.024 33 N CA 1.679 54.764 53.050 0.057 0.000 0.852 33 N CB -0.519 37.963 38.487 -0.010 0.000 1.003 33 N HN 0.024 nan 8.380 nan 0.000 0.424 34 D N 0.062 120.422 120.400 -0.067 0.000 2.178 34 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 34 D C 1.036 177.398 176.300 0.103 0.000 0.980 34 D CA 0.930 54.900 54.000 -0.049 0.000 0.842 34 D CB 0.007 40.702 40.800 -0.174 0.000 0.948 34 D HN 0.298 nan 8.370 nan 0.000 0.472 35 W N 0.245 121.605 121.300 0.100 0.000 3.180 35 W HA 0.402 5.062 4.660 -0.000 0.000 0.254 35 W C 1.637 178.215 176.519 0.097 0.000 1.318 35 W CA 0.815 58.221 57.345 0.102 0.000 1.608 35 W CB -0.609 28.936 29.460 0.142 0.000 1.124 35 W HN 0.234 nan 8.180 nan 0.000 0.694 36 G N 0.761 109.723 108.800 0.270 0.000 2.143 36 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 36 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 36 G C 0.038 175.042 174.900 0.172 0.000 0.991 36 G CA -0.203 45.008 45.100 0.185 0.000 0.689 36 G HN 0.209 nan 8.290 nan 0.000 0.522 37 L N 0.331 121.693 121.223 0.233 0.000 2.556 37 L HA 0.328 4.668 4.340 -0.000 0.000 0.245 37 L C 1.754 178.684 176.870 0.101 0.000 1.174 37 L CA -0.535 54.397 54.840 0.155 0.000 1.117 37 L CB 0.430 42.613 42.059 0.207 0.000 1.409 37 L HN 0.114 nan 8.230 nan 0.000 0.411 38 K N 0.500 120.948 120.400 0.081 0.000 2.217 38 K HA -0.099 4.220 4.320 -0.000 0.000 0.202 38 K C 1.978 178.608 176.600 0.050 0.000 1.051 38 K CA 0.734 57.062 56.287 0.068 0.000 0.952 38 K CB 0.150 32.690 32.500 0.066 0.000 0.736 38 K HN 0.383 nan 8.250 nan 0.000 0.453 39 R N 1.167 121.687 120.500 0.032 0.000 2.092 39 R HA -0.037 4.303 4.340 -0.000 0.000 0.231 39 R C 2.135 178.475 176.300 0.067 0.000 1.119 39 R CA 0.847 56.970 56.100 0.039 0.000 0.970 39 R CB -0.068 30.210 30.300 -0.036 0.000 0.864 39 R HN 0.103 nan 8.270 nan 0.000 0.440 40 L N -0.558 120.635 121.223 -0.050 0.000 2.109 40 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 40 L C 2.503 179.336 176.870 -0.063 0.000 1.086 40 L CA 1.282 55.940 54.840 -0.303 0.000 0.760 40 L CB -0.564 40.815 42.059 -1.134 0.000 0.910 40 L HN 0.402 nan 8.230 nan 0.000 0.437 41 G N -0.390 108.463 108.800 0.088 0.000 2.446 41 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 41 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 41 G C 1.738 176.706 174.900 0.115 0.000 1.168 41 G CA 0.903 46.124 45.100 0.202 0.000 0.771 41 G HN 0.473 nan 8.290 nan 0.000 0.551 42 A N 0.256 123.120 122.820 0.074 0.000 1.877 42 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 42 A C 2.105 179.777 177.584 0.148 0.000 1.186 42 A CA 2.065 54.139 52.037 0.060 0.000 0.620 42 A CB -0.865 18.192 19.000 0.095 0.000 0.822 42 A HN 0.554 nan 8.150 nan 0.000 0.443 43 H N -0.691 118.442 119.070 0.104 0.000 2.387 43 H HA -0.143 4.412 4.556 -0.000 0.000 0.299 43 H C 2.016 177.343 175.328 -0.002 0.000 1.099 43 H CA 2.052 58.134 56.048 0.057 0.000 1.315 43 H CB 0.040 29.767 29.762 -0.058 0.000 1.380 43 H HN 0.547 nan 8.280 nan 0.000 0.513 44 E N -0.765 119.533 120.200 0.162 0.000 2.158 44 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 44 E C 1.910 178.546 176.600 0.060 0.000 0.982 44 E CA 0.919 57.425 56.400 0.176 0.000 0.823 44 E CB -0.464 29.526 29.700 0.482 0.000 0.766 44 E HN 0.628 nan 8.360 nan 0.000 0.468 45 Y N 0.385 120.602 120.300 -0.138 0.000 2.128 45 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 45 Y C 1.867 177.611 175.900 -0.259 0.000 1.154 45 Y CA 2.556 60.488 58.100 -0.279 0.000 1.149 45 Y CB -0.594 37.618 38.460 -0.413 0.000 0.976 45 Y HN 0.238 nan 8.280 nan 0.000 0.505 46 H N -0.183 118.759 119.070 -0.214 0.000 2.352 46 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 46 H C 2.093 177.207 175.328 -0.356 0.000 1.097 46 H CA 1.539 57.383 56.048 -0.339 0.000 1.311 46 H CB 0.029 29.608 29.762 -0.305 0.000 1.377 46 H HN 0.345 nan 8.280 nan 0.000 0.504 47 E N 0.176 120.215 120.200 -0.268 0.000 2.118 47 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 47 E C 2.396 178.980 176.600 -0.027 0.000 0.992 47 E CA 0.927 57.157 56.400 -0.283 0.000 0.804 47 E CB -0.354 29.013 29.700 -0.555 0.000 0.741 47 E HN 0.289 nan 8.360 nan 0.000 0.458 48 S N 0.406 116.125 115.700 0.031 0.000 2.355 48 S HA -0.095 4.375 4.470 -0.000 0.000 0.222 48 S C 1.996 176.580 174.600 -0.027 0.000 1.031 48 S CA 0.582 58.859 58.200 0.128 0.000 0.993 48 S CB -0.048 63.263 63.200 0.185 0.000 0.859 48 S HN 0.100 nan 8.310 nan 0.000 0.453 49 I N 2.303 122.754 120.570 -0.198 0.000 2.194 49 I HA -0.176 3.994 4.170 -0.000 0.000 0.246 49 I C 2.033 178.048 176.117 -0.170 0.000 1.093 49 I CA 1.508 62.684 61.300 -0.208 0.000 1.355 49 I CB -1.503 36.315 38.000 -0.304 0.000 1.046 49 I HN 0.324 nan 8.210 nan 0.000 0.413 50 D N 0.691 120.982 120.400 -0.180 0.000 2.144 50 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 50 D C 2.128 178.207 176.300 -0.368 0.000 0.984 50 D CA 0.952 54.790 54.000 -0.269 0.000 0.834 50 D CB -0.012 40.658 40.800 -0.217 0.000 0.955 50 D HN 0.378 nan 8.370 nan 0.000 0.465 51 E N 0.158 120.288 120.200 -0.116 0.000 2.107 51 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 51 E C 2.259 178.834 176.600 -0.041 0.000 0.982 51 E CA 0.290 56.692 56.400 0.003 0.000 0.809 51 E CB -0.210 29.559 29.700 0.115 0.000 0.756 51 E HN 0.399 nan 8.360 nan 0.000 0.459 52 M N 0.676 120.237 119.600 -0.065 0.000 2.108 52 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 52 M C 2.113 178.372 176.300 -0.068 0.000 1.066 52 M CA 1.627 56.894 55.300 -0.056 0.000 1.107 52 M CB -0.225 32.339 32.600 -0.060 0.000 1.356 52 M HN -0.032 nan 8.290 nan 0.000 0.406 53 K N -0.947 119.370 120.400 -0.138 0.000 2.103 53 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 53 K C 1.615 178.178 176.600 -0.062 0.000 1.052 53 K CA 1.283 57.498 56.287 -0.121 0.000 0.945 53 K CB -0.362 32.035 32.500 -0.172 0.000 0.722 53 K HN 0.530 nan 8.250 nan 0.000 0.443 54 H N 0.410 119.488 119.070 0.013 0.000 2.353 54 H HA -0.076 4.480 4.556 -0.000 0.000 0.300 54 H C 2.201 177.540 175.328 0.018 0.000 1.090 54 H CA 0.894 56.954 56.048 0.021 0.000 1.327 54 H CB -0.018 29.763 29.762 0.033 0.000 1.383 54 H HN 0.270 nan 8.280 nan 0.000 0.508 55 A N 0.960 123.849 122.820 0.114 0.000 1.902 55 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 55 A C 2.030 179.644 177.584 0.049 0.000 1.181 55 A CA 1.911 53.988 52.037 0.068 0.000 0.623 55 A CB -0.444 18.576 19.000 0.032 0.000 0.818 55 A HN 0.396 nan 8.150 nan 0.000 0.443 56 D N -0.324 120.096 120.400 0.033 0.000 2.092 56 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 56 D C 1.918 178.241 176.300 0.038 0.000 0.994 56 D CA 1.715 55.729 54.000 0.024 0.000 0.828 56 D CB -0.193 40.612 40.800 0.008 0.000 0.963 56 D HN 0.478 nan 8.370 nan 0.000 0.450 57 K N -0.441 119.991 120.400 0.054 0.000 2.057 57 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 57 K C 2.385 179.022 176.600 0.062 0.000 1.049 57 K CA 0.695 57.017 56.287 0.058 0.000 0.931 57 K CB -0.129 32.418 32.500 0.077 0.000 0.714 57 K HN 0.206 nan 8.250 nan 0.000 0.440 58 L N 0.717 121.981 121.223 0.070 0.000 2.046 58 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 58 L C 2.291 179.196 176.870 0.058 0.000 1.077 58 L CA 1.183 56.061 54.840 0.064 0.000 0.747 58 L CB -0.390 41.707 42.059 0.063 0.000 0.896 58 L HN 0.167 nan 8.230 nan 0.000 0.432 59 I N -0.343 120.257 120.570 0.049 0.000 2.179 59 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 59 I C 2.470 178.619 176.117 0.053 0.000 1.088 59 I CA 1.443 62.768 61.300 0.042 0.000 1.357 59 I CB -0.291 37.726 38.000 0.029 0.000 1.051 59 I HN 0.270 nan 8.210 nan 0.000 0.409 60 E N 0.212 120.443 120.200 0.053 0.000 2.077 60 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 60 E C 2.229 178.889 176.600 0.101 0.000 0.989 60 E CA 1.109 57.546 56.400 0.062 0.000 0.800 60 E CB -0.103 29.619 29.700 0.037 0.000 0.746 60 E HN 0.223 nan 8.360 nan 0.000 0.452 61 R N 1.166 121.726 120.500 0.100 0.000 2.075 61 R HA -0.091 4.249 4.340 -0.000 0.000 0.232 61 R C 2.018 178.418 176.300 0.167 0.000 1.126 61 R CA 1.207 57.398 56.100 0.152 0.000 0.963 61 R CB -0.453 29.916 30.300 0.116 0.000 0.858 61 R HN 0.151 nan 8.270 nan 0.000 0.435 62 I N 0.052 120.684 120.570 0.104 0.000 2.163 62 I HA -0.276 3.894 4.170 -0.000 0.000 0.243 62 I C 1.699 177.856 176.117 0.066 0.000 1.085 62 I CA 0.787 62.131 61.300 0.072 0.000 1.347 62 I CB -0.325 37.705 38.000 0.049 0.000 1.044 62 I HN 0.155 nan 8.210 nan 0.000 0.408 63 L N -0.042 121.229 121.223 0.079 0.000 2.042 63 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 63 L C 2.359 179.295 176.870 0.110 0.000 1.076 63 L CA 1.837 56.721 54.840 0.075 0.000 0.749 63 L CB -1.365 40.738 42.059 0.074 0.000 0.893 63 L HN 0.216 nan 8.230 nan 0.000 0.432 64 F N 0.231 120.188 119.950 0.012 0.000 2.095 64 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 64 F C 2.092 177.899 175.800 0.012 0.000 1.104 64 F CA 1.484 59.492 58.000 0.012 0.000 1.232 64 F CB -0.413 38.596 39.000 0.015 0.000 0.987 64 F HN 0.009 nan 8.300 nan 0.000 0.475 65 L N 0.192 121.290 121.223 -0.209 0.000 2.610 65 L HA -0.029 4.311 4.340 -0.000 0.000 0.232 65 L C 0.538 177.297 176.870 -0.184 0.000 1.149 65 L CA 0.902 55.567 54.840 -0.291 0.000 0.872 65 L CB -0.824 41.182 42.059 -0.089 0.000 0.992 65 L HN 0.250 nan 8.230 nan 0.000 0.447 66 E N -1.063 119.060 120.200 -0.127 0.000 2.957 66 E HA -0.150 4.200 4.350 -0.000 0.000 0.287 66 E C 0.688 177.262 176.600 -0.044 0.000 0.976 66 E CA 0.258 56.611 56.400 -0.078 0.000 0.907 66 E CB -1.512 28.128 29.700 -0.099 0.000 1.456 66 E HN 0.619 nan 8.360 nan 0.000 0.421 67 G N 0.008 108.793 108.800 -0.026 0.000 2.522 67 G HA2 0.635 4.595 3.960 -0.000 0.000 0.304 67 G HA3 0.635 4.595 3.960 -0.000 0.000 0.304 67 G C -0.289 174.608 174.900 -0.004 0.000 1.210 67 G CA -0.776 44.316 45.100 -0.013 0.000 0.960 67 G HN 0.045 nan 8.290 nan 0.000 0.497 68 L N 1.605 122.825 121.223 -0.005 0.000 2.276 68 L HA 0.296 4.636 4.340 -0.000 0.000 0.286 68 L C -2.128 174.742 176.870 0.000 0.000 1.024 68 L CA -1.655 53.183 54.840 -0.003 0.000 0.826 68 L CB 2.017 44.072 42.059 -0.008 0.000 1.211 68 L HN 0.269 nan 8.230 nan 0.000 0.422 69 P HA 0.058 nan 4.420 nan 0.000 0.271 69 P C -0.819 176.481 177.300 0.001 0.000 1.216 69 P CA -0.265 62.840 63.100 0.008 0.000 0.771 69 P CB 0.534 32.242 31.700 0.014 0.000 0.864 70 N N 3.215 121.914 118.700 -0.002 0.000 2.485 70 N HA 0.170 4.910 4.740 -0.000 0.000 0.243 70 N C -0.363 175.141 175.510 -0.009 0.000 0.987 70 N CA -0.198 52.847 53.050 -0.008 0.000 0.940 70 N CB 0.099 38.580 38.487 -0.012 0.000 1.122 70 N HN 0.157 nan 8.380 nan 0.000 0.509 71 L N 2.773 123.989 121.223 -0.011 0.000 2.808 71 L HA 0.282 4.622 4.340 -0.000 0.000 0.246 71 L C 1.757 178.615 176.870 -0.019 0.000 1.153 71 L CA 0.151 54.982 54.840 -0.015 0.000 0.956 71 L CB 0.373 42.423 42.059 -0.015 0.000 1.270 71 L HN 0.512 nan 8.230 nan 0.000 0.528 72 Q N -0.121 119.669 119.800 -0.018 0.000 2.259 72 Q HA 0.051 4.391 4.340 -0.000 0.000 0.201 72 Q C -0.105 175.883 176.000 -0.021 0.000 0.938 72 Q CA 0.905 56.696 55.803 -0.020 0.000 0.872 72 Q CB 0.493 29.221 28.738 -0.017 0.000 0.971 72 Q HN 0.208 nan 8.270 nan 0.000 0.494 73 D N 1.051 121.439 120.400 -0.020 0.000 2.339 73 D HA 0.205 4.845 4.640 -0.000 0.000 0.241 73 D C -1.079 175.207 176.300 -0.024 0.000 1.183 73 D CA -0.124 53.863 54.000 -0.021 0.000 0.859 73 D CB 1.028 41.815 40.800 -0.021 0.000 1.067 73 D HN 0.133 nan 8.370 nan 0.000 0.484 74 L N 2.749 123.957 121.223 -0.026 0.000 2.298 74 L HA 0.524 4.864 4.340 -0.000 0.000 0.284 74 L C 0.580 177.433 176.870 -0.028 0.000 1.013 74 L CA -0.351 54.470 54.840 -0.030 0.000 0.824 74 L CB 1.478 43.515 42.059 -0.035 0.000 1.221 74 L HN 0.333 nan 8.230 nan 0.000 0.418 75 G N 2.956 111.739 108.800 -0.028 0.000 2.553 75 G HA2 0.187 4.147 3.960 -0.000 0.000 0.278 75 G HA3 0.187 4.147 3.960 -0.000 0.000 0.278 75 G C -0.757 174.126 174.900 -0.028 0.000 1.349 75 G CA -0.684 44.401 45.100 -0.025 0.000 1.037 75 G HN 0.685 nan 8.290 nan 0.000 0.508 76 K N -0.673 119.713 120.400 -0.022 0.000 2.339 76 K HA 0.314 4.634 4.320 -0.000 0.000 0.286 76 K C -0.506 176.077 176.600 -0.028 0.000 1.050 76 K CA -0.389 55.886 56.287 -0.020 0.000 0.956 76 K CB 0.420 32.915 32.500 -0.009 0.000 0.990 76 K HN 0.063 nan 8.250 nan 0.000 0.475 77 L N 5.559 126.761 121.223 -0.035 0.000 2.331 77 L HA 0.267 4.607 4.340 -0.000 0.000 0.278 77 L C -0.354 176.502 176.870 -0.023 0.000 1.106 77 L CA 0.088 54.897 54.840 -0.052 0.000 0.824 77 L CB 0.890 42.907 42.059 -0.070 0.000 1.142 77 L HN 0.591 nan 8.230 nan 0.000 0.443 78 L N 5.247 126.465 121.223 -0.010 0.000 2.328 78 L HA 0.342 4.682 4.340 -0.000 0.000 0.280 78 L C -0.511 176.411 176.870 0.086 0.000 1.111 78 L CA -0.378 54.489 54.840 0.044 0.000 0.909 78 L CB 0.070 42.173 42.059 0.073 0.000 1.277 78 L HN 0.347 nan 8.230 nan 0.000 0.433 79 I N 2.398 123.024 120.570 0.092 0.000 2.315 79 I HA 0.358 4.528 4.170 -0.000 0.000 0.291 79 I C 1.004 177.243 176.117 0.203 0.000 1.006 79 I CA -0.081 61.340 61.300 0.202 0.000 1.265 79 I CB 1.059 39.109 38.000 0.084 0.000 1.387 79 I HN 0.413 nan 8.210 nan 0.000 0.475 80 G N 4.385 113.322 108.800 0.229 0.000 2.547 80 G HA2 0.427 4.387 3.960 -0.000 0.000 0.291 80 G HA3 0.427 4.387 3.960 -0.000 0.000 0.291 80 G C 0.256 175.189 174.900 0.055 0.000 1.211 80 G CA -0.233 44.903 45.100 0.060 0.000 0.950 80 G HN 0.700 nan 8.290 nan 0.000 0.504 81 E N -1.079 119.166 120.200 0.075 0.000 2.511 81 E HA 0.118 4.468 4.350 -0.000 0.000 0.209 81 E C -0.018 176.687 176.600 0.174 0.000 0.986 81 E CA -0.102 56.379 56.400 0.136 0.000 0.974 81 E CB 0.475 30.225 29.700 0.084 0.000 1.030 81 E HN 0.619 nan 8.360 nan 0.000 0.490 82 N N -2.594 116.172 118.700 0.111 0.000 2.934 82 N HA 0.132 4.872 4.740 -0.000 0.000 0.253 82 N C 0.285 175.881 175.510 0.144 0.000 1.466 82 N CA -0.547 52.523 53.050 0.034 0.000 0.858 82 N CB 0.612 39.060 38.487 -0.065 0.000 1.459 82 N HN -0.346 nan 8.380 nan 0.000 0.532 83 T N -0.394 114.299 114.554 0.233 0.000 2.684 83 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 83 T C 1.434 176.294 174.700 0.266 0.000 1.036 83 T CA 2.043 64.426 62.100 0.472 0.000 1.148 83 T CB -0.376 68.809 68.868 0.528 0.000 0.863 83 T HN 0.640 nan 8.240 nan 0.000 0.436 84 Q N 0.786 120.653 119.800 0.112 0.000 2.096 84 Q HA -0.139 4.201 4.340 -0.000 0.000 0.204 84 Q C 2.158 178.178 176.000 0.033 0.000 0.982 84 Q CA 1.697 57.517 55.803 0.030 0.000 0.850 84 Q CB -0.038 28.695 28.738 -0.007 0.000 0.901 84 Q HN 0.577 nan 8.270 nan 0.000 0.422 85 E N -0.784 119.437 120.200 0.035 0.000 2.158 85 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 85 E C 1.994 178.603 176.600 0.015 0.000 0.982 85 E CA 0.905 57.321 56.400 0.025 0.000 0.823 85 E CB 0.002 29.716 29.700 0.023 0.000 0.766 85 E HN 0.436 nan 8.360 nan 0.000 0.468 86 M N 0.456 120.022 119.600 -0.056 0.000 2.117 86 M HA -0.190 4.290 4.480 -0.000 0.000 0.262 86 M C 2.204 178.519 176.300 0.024 0.000 1.065 86 M CA 1.412 56.534 55.300 -0.298 0.000 1.114 86 M CB -0.202 31.927 32.600 -0.785 0.000 1.361 86 M HN 0.099 nan 8.290 nan 0.000 0.408 87 L N -0.610 120.711 121.223 0.163 0.000 2.017 87 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 87 L C 2.673 179.605 176.870 0.103 0.000 1.073 87 L CA 1.237 56.185 54.840 0.180 0.000 0.745 87 L CB -0.659 41.463 42.059 0.106 0.000 0.894 87 L HN 0.287 nan 8.230 nan 0.000 0.432 88 Q N -0.342 119.496 119.800 0.064 0.000 2.084 88 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 88 Q C 2.348 178.398 176.000 0.083 0.000 0.978 88 Q CA 2.186 58.018 55.803 0.048 0.000 0.844 88 Q CB -0.565 28.190 28.738 0.028 0.000 0.898 88 Q HN 0.505 nan 8.270 nan 0.000 0.426 89 C N 0.744 120.116 119.300 0.121 0.000 2.413 89 C HA -0.147 4.313 4.460 -0.000 0.000 0.276 89 C C 2.110 177.226 174.990 0.211 0.000 1.248 89 C CA 0.952 60.068 59.018 0.164 0.000 1.742 89 C CB -1.039 26.841 27.740 0.234 0.000 2.017 89 C HN 0.590 nan 8.230 nan 0.000 0.481 90 D N 0.463 121.032 120.400 0.281 0.000 2.117 90 D HA -0.104 4.535 4.640 -0.000 0.000 0.197 90 D C 1.898 178.285 176.300 0.145 0.000 0.987 90 D CA 0.838 55.036 54.000 0.329 0.000 0.829 90 D CB -0.596 40.387 40.800 0.305 0.000 0.961 90 D HN 0.302 nan 8.370 nan 0.000 0.460 91 L N 1.236 122.501 121.223 0.069 0.000 2.046 91 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 91 L C 1.513 178.409 176.870 0.043 0.000 1.077 91 L CA 1.670 56.518 54.840 0.014 0.000 0.747 91 L CB -0.739 41.319 42.059 -0.001 0.000 0.896 91 L HN -0.082 nan 8.230 nan 0.000 0.432 92 N N -0.504 118.234 118.700 0.063 0.000 2.142 92 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 92 N C 1.822 177.372 175.510 0.067 0.000 1.023 92 N CA 1.459 54.543 53.050 0.057 0.000 0.852 92 N CB -0.535 37.986 38.487 0.057 0.000 0.998 92 N HN 0.286 nan 8.380 nan 0.000 0.424 93 L N 1.970 123.251 121.223 0.096 0.000 2.042 93 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 93 L C 1.976 178.909 176.870 0.104 0.000 1.076 93 L CA 1.727 56.626 54.840 0.099 0.000 0.749 93 L CB -0.424 41.716 42.059 0.135 0.000 0.893 93 L HN 0.084 nan 8.230 nan 0.000 0.432 94 E N -0.577 119.692 120.200 0.116 0.000 2.150 94 E HA -0.158 4.192 4.350 -0.000 0.000 0.193 94 E C 2.316 178.958 176.600 0.071 0.000 0.985 94 E CA 1.054 57.518 56.400 0.107 0.000 0.814 94 E CB -0.215 29.523 29.700 0.063 0.000 0.752 94 E HN 0.521 nan 8.360 nan 0.000 0.466 95 L N 0.700 121.954 121.223 0.052 0.000 2.046 95 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 95 L C 2.650 179.545 176.870 0.042 0.000 1.077 95 L CA 1.343 56.208 54.840 0.041 0.000 0.747 95 L CB -0.431 41.647 42.059 0.032 0.000 0.896 95 L HN 0.065 nan 8.230 nan 0.000 0.432 96 K N 0.587 121.014 120.400 0.044 0.000 2.032 96 K HA -0.196 4.123 4.320 -0.000 0.000 0.209 96 K C 2.108 178.735 176.600 0.046 0.000 1.048 96 K CA 1.597 57.908 56.287 0.041 0.000 0.927 96 K CB -0.262 32.261 32.500 0.037 0.000 0.712 96 K HN 0.228 nan 8.250 nan 0.000 0.441 97 A N -0.146 122.708 122.820 0.057 0.000 1.948 97 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 97 A C 2.335 179.950 177.584 0.052 0.000 1.177 97 A CA 2.370 54.443 52.037 0.060 0.000 0.636 97 A CB -1.193 17.859 19.000 0.087 0.000 0.815 97 A HN 0.487 nan 8.150 nan 0.000 0.449 98 T N -1.119 113.465 114.554 0.051 0.000 2.857 98 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 98 T C 1.986 176.707 174.700 0.034 0.000 1.048 98 T CA 1.579 63.704 62.100 0.042 0.000 1.139 98 T CB -0.142 68.754 68.868 0.047 0.000 0.874 98 T HN 0.647 nan 8.240 nan 0.000 0.455 99 K N 0.798 121.219 120.400 0.035 0.000 2.002 99 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 99 K C 1.730 178.352 176.600 0.038 0.000 1.048 99 K CA 1.972 58.279 56.287 0.033 0.000 0.930 99 K CB -0.142 32.377 32.500 0.032 0.000 0.714 99 K HN 0.165 nan 8.250 nan 0.000 0.438 100 D N 0.912 121.339 120.400 0.045 0.000 2.149 100 D HA -0.169 4.471 4.640 -0.000 0.000 0.198 100 D C 1.927 178.258 176.300 0.052 0.000 0.990 100 D CA 0.740 54.777 54.000 0.061 0.000 0.839 100 D CB -0.104 40.735 40.800 0.065 0.000 0.948 100 D HN 0.165 nan 8.370 nan 0.000 0.460 101 L N 0.826 122.070 121.223 0.034 0.000 2.056 101 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 101 L C 2.377 179.245 176.870 -0.002 0.000 1.078 101 L CA 1.329 56.178 54.840 0.015 0.000 0.749 101 L CB -0.810 41.255 42.059 0.011 0.000 0.901 101 L HN 0.005 nan 8.230 nan 0.000 0.433 102 R N -0.280 120.224 120.500 0.006 0.000 2.091 102 R HA -0.191 4.149 4.340 -0.000 0.000 0.238 102 R C 2.059 178.348 176.300 -0.019 0.000 1.136 102 R CA 1.569 57.668 56.100 -0.001 0.000 0.959 102 R CB -0.207 30.100 30.300 0.011 0.000 0.856 102 R HN 0.506 nan 8.270 nan 0.000 0.437 103 E N 0.431 120.623 120.200 -0.014 0.000 2.072 103 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 103 E C 2.103 178.573 176.600 -0.217 0.000 0.985 103 E CA 0.944 57.323 56.400 -0.036 0.000 0.801 103 E CB -0.122 29.611 29.700 0.055 0.000 0.750 103 E HN 0.355 nan 8.360 nan 0.000 0.452 104 A N 1.449 124.112 122.820 -0.263 0.000 1.892 104 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 104 A C 2.208 179.654 177.584 -0.230 0.000 1.188 104 A CA 1.322 53.091 52.037 -0.448 0.000 0.631 104 A CB -0.678 18.241 19.000 -0.135 0.000 0.822 104 A HN 0.156 nan 8.150 nan 0.000 0.447 105 I N -0.648 119.859 120.570 -0.105 0.000 2.226 105 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 105 I C 2.380 178.470 176.117 -0.046 0.000 1.100 105 I CA 1.034 62.304 61.300 -0.050 0.000 1.374 105 I CB -0.318 37.672 38.000 -0.017 0.000 1.057 105 I HN 0.170 nan 8.210 nan 0.000 0.413 106 V N 0.627 120.514 119.914 -0.045 0.000 2.250 106 V HA -0.409 3.711 4.120 -0.000 0.000 0.250 106 V C 2.505 178.580 176.094 -0.032 0.000 1.060 106 V CA 2.649 64.936 62.300 -0.022 0.000 1.030 106 V CB -0.941 30.880 31.823 -0.004 0.000 0.643 106 V HN 0.507 nan 8.190 nan 0.000 0.445 107 H N -0.951 118.022 119.070 -0.161 0.000 2.326 107 H HA -0.165 4.391 4.556 -0.000 0.000 0.301 107 H C 2.288 177.546 175.328 -0.118 0.000 1.081 107 H CA 2.192 58.157 56.048 -0.138 0.000 1.334 107 H CB -0.553 29.096 29.762 -0.188 0.000 1.385 107 H HN 0.462 nan 8.280 nan 0.000 0.504 108 C N 0.493 119.703 119.300 -0.150 0.000 2.385 108 C HA -0.177 4.283 4.460 -0.000 0.000 0.275 108 C C 2.670 177.523 174.990 -0.227 0.000 1.207 108 C CA 1.624 60.537 59.018 -0.175 0.000 1.760 108 C CB -0.830 26.870 27.740 -0.067 0.000 2.051 108 C HN 0.716 nan 8.230 nan 0.000 0.467 109 E N 0.781 120.911 120.200 -0.118 0.000 2.058 109 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 109 E C 2.243 178.790 176.600 -0.088 0.000 0.997 109 E CA 1.755 58.137 56.400 -0.030 0.000 0.801 109 E CB -0.540 29.199 29.700 0.065 0.000 0.746 109 E HN 0.716 nan 8.360 nan 0.000 0.450 110 Q N 0.066 119.758 119.800 -0.180 0.000 2.181 110 Q HA -0.130 4.210 4.340 -0.000 0.000 0.205 110 Q C 1.640 177.354 176.000 -0.477 0.000 0.980 110 Q CA 1.962 57.625 55.803 -0.234 0.000 0.862 110 Q CB 0.043 28.660 28.738 -0.202 0.000 0.905 110 Q HN 0.378 nan 8.270 nan 0.000 0.429 111 V N -3.460 116.109 119.914 -0.574 0.000 3.444 111 V HA 0.194 4.314 4.120 -0.000 0.000 0.308 111 V C -0.340 175.404 176.094 -0.584 0.000 1.371 111 V CA 0.413 62.338 62.300 -0.625 0.000 1.141 111 V CB -1.160 30.380 31.823 -0.471 0.000 1.037 111 V HN 0.536 nan 8.190 nan 0.000 0.433 112 H N -0.648 118.133 119.070 -0.483 0.000 2.862 112 H HA -0.167 4.389 4.556 -0.000 0.000 0.290 112 H C 0.182 174.946 175.328 -0.939 0.000 1.211 112 H CA 0.715 56.195 56.048 -0.946 0.000 1.140 112 H CB -1.268 28.199 29.762 -0.493 0.000 1.341 112 H HN 0.649 nan 8.280 nan 0.000 0.392 113 D N 0.191 120.294 120.400 -0.496 0.000 2.564 113 D HA 0.066 4.706 4.640 -0.000 0.000 0.226 113 D C 0.593 176.799 176.300 -0.157 0.000 1.149 113 D CA -0.338 53.516 54.000 -0.244 0.000 0.994 113 D CB -0.171 40.559 40.800 -0.116 0.000 1.029 113 D HN 0.312 nan 8.370 nan 0.000 0.517 114 Y N 0.913 121.244 120.300 0.052 0.000 2.373 114 Y HA -0.104 4.446 4.550 -0.000 0.000 0.293 114 Y C 2.345 178.265 175.900 0.032 0.000 1.129 114 Y CA 0.293 58.414 58.100 0.035 0.000 1.226 114 Y CB -0.346 38.130 38.460 0.027 0.000 1.000 114 Y HN 0.203 nan 8.280 nan 0.000 0.549 115 V N -1.388 118.630 119.914 0.173 0.000 2.358 115 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 115 V C 2.299 178.445 176.094 0.088 0.000 1.047 115 V CA 2.010 64.379 62.300 0.114 0.000 1.035 115 V CB -0.815 31.069 31.823 0.101 0.000 0.658 115 V HN 0.308 nan 8.190 nan 0.000 0.452 116 S N -0.610 115.140 115.700 0.082 0.000 2.368 116 S HA -0.201 4.269 4.470 -0.000 0.000 0.225 116 S C 2.147 176.778 174.600 0.052 0.000 1.030 116 S CA 1.552 59.792 58.200 0.066 0.000 0.999 116 S CB -0.376 62.859 63.200 0.059 0.000 0.844 116 S HN 0.505 nan 8.310 nan 0.000 0.459 117 R N 1.113 121.646 120.500 0.055 0.000 2.094 117 R HA -0.191 4.149 4.340 -0.000 0.000 0.239 117 R C 1.865 178.198 176.300 0.054 0.000 1.137 117 R CA 2.138 58.271 56.100 0.055 0.000 0.943 117 R CB -0.671 29.687 30.300 0.096 0.000 0.850 117 R HN 0.302 nan 8.270 nan 0.000 0.433 118 D N 0.320 120.761 120.400 0.069 0.000 2.123 118 D HA -0.189 4.451 4.640 -0.000 0.000 0.196 118 D C 2.068 178.388 176.300 0.033 0.000 0.992 118 D CA 1.114 55.144 54.000 0.049 0.000 0.833 118 D CB -0.120 40.711 40.800 0.051 0.000 0.954 118 D HN 0.260 nan 8.370 nan 0.000 0.455 119 L N -0.199 121.045 121.223 0.036 0.000 2.012 119 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 119 L C 2.181 179.055 176.870 0.007 0.000 1.073 119 L CA 1.161 56.017 54.840 0.027 0.000 0.748 119 L CB -0.123 41.958 42.059 0.038 0.000 0.891 119 L HN 0.166 nan 8.230 nan 0.000 0.431 120 L N -0.485 120.743 121.223 0.009 0.000 2.240 120 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 120 L C 2.639 179.498 176.870 -0.019 0.000 1.106 120 L CA 0.607 55.442 54.840 -0.009 0.000 0.793 120 L CB -0.564 41.496 42.059 0.002 0.000 0.927 120 L HN 0.247 nan 8.230 nan 0.000 0.446 121 K N 0.457 120.856 120.400 -0.003 0.000 2.097 121 K HA -0.189 4.131 4.320 -0.000 0.000 0.205 121 K C 1.411 178.004 176.600 -0.012 0.000 1.050 121 K CA 1.524 57.810 56.287 -0.001 0.000 0.938 121 K CB -0.078 32.430 32.500 0.013 0.000 0.718 121 K HN 0.290 nan 8.250 nan 0.000 0.442 122 D N 0.841 121.232 120.400 -0.014 0.000 2.117 122 D HA -0.114 4.526 4.640 -0.000 0.000 0.198 122 D C 2.092 178.347 176.300 -0.075 0.000 0.982 122 D CA 0.962 54.953 54.000 -0.016 0.000 0.828 122 D CB -0.118 40.687 40.800 0.009 0.000 0.967 122 D HN 0.276 nan 8.370 nan 0.000 0.464 123 I N 0.633 121.108 120.570 -0.160 0.000 2.179 123 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 123 I C 2.427 178.424 176.117 -0.199 0.000 1.088 123 I CA 0.477 61.551 61.300 -0.376 0.000 1.357 123 I CB -0.179 37.606 38.000 -0.358 0.000 1.051 123 I HN 0.006 nan 8.210 nan 0.000 0.409 124 L N 1.154 122.325 121.223 -0.088 0.000 2.012 124 L HA -0.267 4.072 4.340 -0.000 0.000 0.210 124 L C 2.489 179.359 176.870 0.000 0.000 1.073 124 L CA 2.042 56.866 54.840 -0.026 0.000 0.748 124 L CB -0.792 41.263 42.059 -0.008 0.000 0.891 124 L HN 0.288 nan 8.230 nan 0.000 0.431 125 E N -1.258 118.942 120.200 0.000 0.000 2.085 125 E HA -0.267 4.082 4.350 -0.000 0.000 0.194 125 E C 2.236 178.865 176.600 0.048 0.000 0.994 125 E CA 1.442 57.858 56.400 0.026 0.000 0.801 125 E CB -0.201 29.514 29.700 0.025 0.000 0.743 125 E HN 0.628 nan 8.360 nan 0.000 0.453 126 S N -0.000 115.724 115.700 0.040 0.000 2.406 126 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 126 S C 1.703 176.389 174.600 0.144 0.000 1.020 126 S CA 0.945 59.205 58.200 0.099 0.000 0.965 126 S CB -0.180 63.114 63.200 0.157 0.000 0.798 126 S HN 0.258 nan 8.310 nan 0.000 0.488 127 E N 1.524 121.792 120.200 0.114 0.000 2.106 127 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 127 E C 2.079 178.777 176.600 0.163 0.000 0.984 127 E CA 1.069 57.574 56.400 0.175 0.000 0.806 127 E CB -0.497 29.280 29.700 0.128 0.000 0.750 127 E HN 0.746 nan 8.360 nan 0.000 0.458 128 E N 0.991 121.257 120.200 0.109 0.000 2.110 128 E HA -0.178 4.171 4.350 -0.000 0.000 0.193 128 E C 2.005 178.679 176.600 0.122 0.000 0.988 128 E CA 0.808 57.266 56.400 0.096 0.000 0.804 128 E CB -0.053 29.687 29.700 0.066 0.000 0.745 128 E HN 0.370 nan 8.360 nan 0.000 0.458 129 E N -0.161 120.120 120.200 0.135 0.000 2.118 129 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 129 E C 2.035 178.783 176.600 0.246 0.000 0.992 129 E CA 0.913 57.407 56.400 0.156 0.000 0.804 129 E CB -0.178 29.596 29.700 0.123 0.000 0.741 129 E HN 0.425 nan 8.360 nan 0.000 0.458 130 H N 0.271 119.422 119.070 0.135 0.000 2.357 130 H HA -0.066 4.490 4.556 -0.000 0.000 0.301 130 H C 2.228 177.671 175.328 0.192 0.000 1.082 130 H CA 0.880 57.030 56.048 0.170 0.000 1.342 130 H CB 0.147 29.992 29.762 0.138 0.000 1.389 130 H HN 0.092 nan 8.280 nan 0.000 0.511 131 I N 0.759 121.417 120.570 0.146 0.000 2.208 131 I HA -0.291 3.878 4.170 -0.000 0.000 0.245 131 I C 2.391 178.553 176.117 0.074 0.000 1.097 131 I CA 1.616 62.946 61.300 0.050 0.000 1.363 131 I CB -0.272 37.756 38.000 0.048 0.000 1.051 131 I HN 0.377 nan 8.210 nan 0.000 0.413 132 D N 0.303 120.773 120.400 0.118 0.000 2.104 132 D HA -0.304 4.336 4.640 -0.000 0.000 0.194 132 D C 2.144 178.514 176.300 0.117 0.000 0.994 132 D CA 1.622 55.683 54.000 0.102 0.000 0.830 132 D CB -0.307 40.562 40.800 0.114 0.000 0.959 132 D HN 0.421 nan 8.370 nan 0.000 0.452 133 Y N 0.209 120.559 120.300 0.084 0.000 2.128 133 Y HA -0.177 4.372 4.550 -0.000 0.000 0.284 133 Y C 1.964 177.880 175.900 0.026 0.000 1.154 133 Y CA 1.358 59.500 58.100 0.071 0.000 1.149 133 Y CB -0.443 38.111 38.460 0.156 0.000 0.976 133 Y HN 0.020 nan 8.280 nan 0.000 0.505 134 L N 1.008 122.215 121.223 -0.025 0.000 2.005 134 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 134 L C 2.345 179.106 176.870 -0.181 0.000 1.072 134 L CA 1.898 56.639 54.840 -0.165 0.000 0.744 134 L CB -1.418 40.598 42.059 -0.072 0.000 0.895 134 L HN 0.355 nan 8.230 nan 0.000 0.433 135 E N -1.303 118.837 120.200 -0.101 0.000 2.130 135 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 135 E C 1.921 178.445 176.600 -0.126 0.000 0.998 135 E CA 1.777 58.121 56.400 -0.092 0.000 0.806 135 E CB -0.099 29.574 29.700 -0.046 0.000 0.738 135 E HN 0.484 nan 8.360 nan 0.000 0.459 136 T N 0.995 115.463 114.554 -0.144 0.000 2.812 136 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 136 T C 1.744 176.324 174.700 -0.201 0.000 1.042 136 T CA 0.825 62.844 62.100 -0.134 0.000 1.140 136 T CB -0.041 68.771 68.868 -0.093 0.000 0.870 136 T HN 0.063 nan 8.240 nan 0.000 0.445 137 Q N 0.666 120.260 119.800 -0.343 0.000 2.084 137 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 137 Q C 2.325 178.070 176.000 -0.426 0.000 0.978 137 Q CA 0.884 56.457 55.803 -0.383 0.000 0.844 137 Q CB -0.751 27.683 28.738 -0.507 0.000 0.898 137 Q HN 0.337 nan 8.270 nan 0.000 0.426 138 L N 0.101 121.137 121.223 -0.311 0.000 2.046 138 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 138 L C 2.259 178.998 176.870 -0.218 0.000 1.077 138 L CA 2.034 56.718 54.840 -0.260 0.000 0.747 138 L CB -1.576 40.385 42.059 -0.163 0.000 0.896 138 L HN 0.292 nan 8.230 nan 0.000 0.432 139 G N -1.346 107.355 108.800 -0.166 0.000 2.443 139 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 139 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 139 G C 1.739 176.572 174.900 -0.112 0.000 1.131 139 G CA 0.388 45.418 45.100 -0.117 0.000 0.775 139 G HN 0.338 nan 8.290 nan 0.000 0.547 140 L N -0.022 121.119 121.223 -0.137 0.000 2.056 140 L HA 0.027 4.367 4.340 -0.000 0.000 0.207 140 L C 2.792 179.594 176.870 -0.113 0.000 1.078 140 L CA 0.573 55.372 54.840 -0.069 0.000 0.749 140 L CB -0.302 41.787 42.059 0.050 0.000 0.901 140 L HN 0.178 nan 8.230 nan 0.000 0.433 141 I N -0.541 119.822 120.570 -0.345 0.000 2.208 141 I HA -0.320 3.849 4.170 -0.000 0.000 0.245 141 I C 2.672 178.714 176.117 -0.124 0.000 1.097 141 I CA 1.103 62.224 61.300 -0.299 0.000 1.363 141 I CB -0.262 37.485 38.000 -0.423 0.000 1.051 141 I HN 0.365 nan 8.210 nan 0.000 0.413 142 Q N 0.838 120.567 119.800 -0.118 0.000 2.124 142 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 142 Q C 2.091 178.067 176.000 -0.040 0.000 0.977 142 Q CA 1.531 57.293 55.803 -0.069 0.000 0.850 142 Q CB -0.269 28.430 28.738 -0.066 0.000 0.901 142 Q HN 0.557 nan 8.270 nan 0.000 0.429 143 K N 0.059 120.439 120.400 -0.033 0.000 2.262 143 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 143 K C 1.904 178.508 176.600 0.006 0.000 1.049 143 K CA 0.990 57.270 56.287 -0.011 0.000 0.979 143 K CB 0.432 32.928 32.500 -0.007 0.000 0.773 143 K HN 0.162 nan 8.250 nan 0.000 0.474 144 V N -2.813 117.115 119.914 0.023 0.000 3.643 144 V HA 0.391 4.510 4.120 -0.000 0.000 0.280 144 V C 0.498 176.617 176.094 0.041 0.000 1.351 144 V CA 0.105 62.430 62.300 0.042 0.000 1.073 144 V CB -0.217 31.654 31.823 0.079 0.000 0.863 144 V HN 0.275 nan 8.190 nan 0.000 0.436 145 G N 0.476 109.293 108.800 0.027 0.000 2.716 145 G HA2 -0.138 3.821 3.960 -0.000 0.000 0.686 145 G HA3 -0.138 3.821 3.960 -0.000 0.000 0.686 145 G C -0.282 174.649 174.900 0.053 0.000 1.337 145 G CA -0.058 45.055 45.100 0.022 0.000 0.829 145 G HN 0.740 nan 8.290 nan 0.000 0.599 146 L N 0.770 122.011 121.223 0.030 0.000 2.012 146 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 146 L C 2.669 179.593 176.870 0.090 0.000 1.073 146 L CA 3.115 57.989 54.840 0.055 0.000 0.748 146 L CB -0.592 41.474 42.059 0.013 0.000 0.891 146 L HN 0.825 nan 8.230 nan 0.000 0.431 147 E N -0.679 119.549 120.200 0.047 0.000 2.085 147 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 147 E C 1.897 178.519 176.600 0.037 0.000 0.994 147 E CA 1.371 57.791 56.400 0.032 0.000 0.801 147 E CB -0.282 29.424 29.700 0.010 0.000 0.743 147 E HN 0.529 nan 8.360 nan 0.000 0.453 148 N N 0.211 118.939 118.700 0.048 0.000 2.216 148 N HA -0.145 4.595 4.740 -0.000 0.000 0.183 148 N C 1.569 177.112 175.510 0.056 0.000 1.017 148 N CA 0.749 53.821 53.050 0.036 0.000 0.861 148 N CB -0.394 38.116 38.487 0.039 0.000 0.986 148 N HN 0.225 nan 8.380 nan 0.000 0.428 149 Y N 1.517 121.824 120.300 0.011 0.000 2.128 149 Y HA -0.094 4.456 4.550 -0.000 0.000 0.284 149 Y C 2.060 178.013 175.900 0.087 0.000 1.154 149 Y CA 1.460 59.585 58.100 0.041 0.000 1.149 149 Y CB -0.354 38.094 38.460 -0.020 0.000 0.976 149 Y HN -0.007 nan 8.280 nan 0.000 0.505 150 L N 0.003 121.260 121.223 0.056 0.000 2.056 150 L HA -0.243 4.097 4.340 -0.000 0.000 0.207 150 L C 2.666 179.497 176.870 -0.064 0.000 1.078 150 L CA 1.821 56.657 54.840 -0.006 0.000 0.749 150 L CB -0.762 41.331 42.059 0.055 0.000 0.901 150 L HN 0.322 nan 8.230 nan 0.000 0.433 151 Q N 0.072 119.833 119.800 -0.065 0.000 2.096 151 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 151 Q C 2.118 178.010 176.000 -0.179 0.000 0.982 151 Q CA 2.014 57.750 55.803 -0.111 0.000 0.850 151 Q CB 0.031 28.721 28.738 -0.080 0.000 0.901 151 Q HN 0.380 nan 8.270 nan 0.000 0.422 152 S N -0.428 115.164 115.700 -0.181 0.000 2.547 152 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 152 S C 0.264 174.575 174.600 -0.482 0.000 0.980 152 S CA 0.685 58.714 58.200 -0.284 0.000 0.941 152 S CB -0.107 62.922 63.200 -0.284 0.000 0.763 152 S HN 0.469 nan 8.310 nan 0.000 0.532 153 H N -0.858 118.020 119.070 -0.321 0.000 2.674 153 H HA 0.409 4.965 4.556 -0.000 0.000 0.274 153 H C 1.421 176.631 175.328 -0.197 0.000 1.121 153 H CA -0.129 55.744 56.048 -0.292 0.000 1.132 153 H CB 0.090 29.596 29.762 -0.427 0.000 1.606 153 H HN 0.243 nan 8.280 nan 0.000 0.558 154 M N -0.601 118.899 119.600 -0.168 0.000 2.123 154 M HA -0.003 4.477 4.480 -0.000 0.000 0.263 154 M C 0.103 176.361 176.300 -0.070 0.000 1.069 154 M CA 1.427 56.628 55.300 -0.165 0.000 1.133 154 M CB 0.140 32.517 32.600 -0.371 0.000 1.356 154 M HN 0.330 nan 8.290 nan 0.000 0.415 155 H N 0.209 119.251 119.070 -0.046 0.000 2.458 155 H HA 0.245 4.801 4.556 -0.000 0.000 0.330 155 H C -0.363 174.934 175.328 -0.052 0.000 1.111 155 H CA -1.010 55.014 56.048 -0.039 0.000 1.245 155 H CB 1.011 30.748 29.762 -0.042 0.000 1.456 155 H HN 0.170 nan 8.280 nan 0.000 0.488 156 E N 0.000 120.257 120.200 0.095 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.425 56.400 0.042 0.000 0.976 156 E CB 0.000 29.722 29.700 0.037 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440