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 1ir2_1_K DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL SDEQIAAQVD YIVANGWIPC LEFAESDKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKSARD WQPANKRSV 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.346 55.300 0.076 0.000 0.988 2 M CB 0.000 32.657 32.600 0.094 0.000 1.302 3 V N 2.037 122.004 119.914 0.089 0.000 2.370 3 V HA 0.315 4.436 4.120 0.000 0.000 0.279 3 V C -0.299 175.882 176.094 0.145 0.000 1.029 3 V CA -0.460 61.909 62.300 0.115 0.000 0.870 3 V CB 1.726 33.589 31.823 0.066 0.000 0.984 3 V HN 0.863 nan 8.190 nan 0.000 0.451 4 W N 4.565 125.878 121.300 0.021 0.000 2.469 4 W HA 0.088 4.748 4.660 0.000 0.000 0.321 4 W C 0.592 177.122 176.519 0.019 0.000 1.415 4 W CA 0.190 57.551 57.345 0.028 0.000 1.308 4 W CB 1.004 30.490 29.460 0.043 0.000 1.368 4 W HN 0.609 nan 8.180 nan 0.000 0.546 5 T N 8.161 122.543 114.554 -0.287 0.000 2.870 5 T HA 0.104 4.454 4.350 0.000 0.000 0.300 5 T C -1.023 173.615 174.700 -0.104 0.000 0.989 5 T CA -1.131 60.863 62.100 -0.176 0.000 1.139 5 T CB 1.240 69.974 68.868 -0.222 0.000 0.920 5 T HN 0.396 nan 8.240 nan 0.000 0.537 6 P HA 0.191 nan 4.420 nan 0.000 0.261 6 P C -0.242 177.055 177.300 -0.005 0.000 1.268 6 P CA -0.046 63.076 63.100 0.038 0.000 0.833 6 P CB 0.346 32.079 31.700 0.056 0.000 1.231 7 V N 1.487 121.377 119.914 -0.040 0.000 2.394 7 V HA 0.212 4.332 4.120 0.000 0.000 0.282 7 V C 0.663 176.720 176.094 -0.061 0.000 1.031 7 V CA -0.491 61.782 62.300 -0.045 0.000 0.881 7 V CB -0.170 31.624 31.823 -0.049 0.000 0.982 7 V HN 0.203 nan 8.190 nan 0.000 0.451 8 N N 3.334 122.009 118.700 -0.042 0.000 2.714 8 N HA -0.208 4.532 4.740 0.000 0.000 0.252 8 N C 0.263 175.760 175.510 -0.022 0.000 1.014 8 N CA 0.515 53.546 53.050 -0.031 0.000 0.735 8 N CB -0.499 37.948 38.487 -0.067 0.000 0.924 8 N HN 0.729 nan 8.380 nan 0.000 0.540 9 N N 0.767 119.462 118.700 -0.008 0.000 2.480 9 N HA 0.082 4.822 4.740 0.000 0.000 0.281 9 N C -0.773 174.782 175.510 0.075 0.000 1.381 9 N CA -0.194 52.858 53.050 0.004 0.000 0.903 9 N CB 0.426 38.863 38.487 -0.084 0.000 1.274 9 N HN 0.107 nan 8.380 nan 0.000 0.505 10 K N 0.501 120.968 120.400 0.111 0.000 2.469 10 K HA 0.075 4.395 4.320 0.000 0.000 0.274 10 K C 0.381 177.115 176.600 0.222 0.000 0.983 10 K CA 0.302 56.651 56.287 0.102 0.000 0.974 10 K CB 0.626 33.170 32.500 0.073 0.000 0.913 10 K HN 0.225 nan 8.250 nan 0.000 0.493 11 M N 1.239 120.944 119.600 0.176 0.000 2.796 11 M HA 0.384 4.864 4.480 0.000 0.000 0.303 11 M C -0.284 176.118 176.300 0.171 0.000 1.240 11 M CA -0.602 54.822 55.300 0.206 0.000 0.831 11 M CB 0.838 33.539 32.600 0.167 0.000 1.750 11 M HN 0.414 nan 8.290 nan 0.000 0.484 12 F N 0.768 120.817 119.950 0.165 0.000 2.619 12 F HA 0.244 4.771 4.527 0.000 0.000 0.382 12 F C 0.335 176.170 175.800 0.058 0.000 1.466 12 F CA -0.037 58.023 58.000 0.101 0.000 1.137 12 F CB 0.480 39.531 39.000 0.084 0.000 1.205 12 F HN 0.521 nan 8.300 nan 0.000 0.525 13 E N -1.066 119.217 120.200 0.138 0.000 3.395 13 E HA -0.242 4.109 4.350 0.000 0.000 0.254 13 E C 0.037 176.696 176.600 0.099 0.000 1.446 13 E CA 1.093 57.537 56.400 0.073 0.000 2.083 13 E CB -1.033 28.649 29.700 -0.031 0.000 2.051 13 E HN 0.199 nan 8.360 nan 0.000 0.502 14 T N 1.430 115.958 114.554 -0.043 0.000 2.765 14 T HA 0.057 4.407 4.350 0.000 0.000 0.275 14 T C 0.624 175.262 174.700 -0.103 0.000 1.007 14 T CA 1.306 63.274 62.100 -0.220 0.000 1.175 14 T CB -0.439 68.139 68.868 -0.484 0.000 0.993 14 T HN 0.404 nan 8.240 nan 0.000 0.510 15 F N 0.514 120.527 119.950 0.105 0.000 2.544 15 F HA -0.283 4.245 4.527 0.000 0.000 0.389 15 F C 2.012 177.890 175.800 0.131 0.000 0.588 15 F CA 0.755 58.796 58.000 0.069 0.000 1.461 15 F CB -2.742 36.223 39.000 -0.057 0.000 1.995 15 F HN 0.685 nan 8.300 nan 0.000 0.282 16 S N -1.387 114.533 115.700 0.367 0.000 2.481 16 S HA -0.077 4.394 4.470 0.000 0.000 0.231 16 S C 1.327 176.046 174.600 0.198 0.000 0.996 16 S CA 1.191 59.559 58.200 0.279 0.000 0.942 16 S CB -0.505 62.866 63.200 0.284 0.000 0.768 16 S HN 0.434 nan 8.310 nan 0.000 0.520 17 Y N 1.438 121.858 120.300 0.199 0.000 2.461 17 Y HA 0.513 5.063 4.550 0.000 0.000 0.277 17 Y C 0.717 176.717 175.900 0.167 0.000 1.182 17 Y CA -0.585 57.636 58.100 0.200 0.000 1.276 17 Y CB -0.068 38.492 38.460 0.168 0.000 1.087 17 Y HN 0.221 nan 8.280 nan 0.000 0.519 18 L N 0.040 121.409 121.223 0.243 0.000 2.331 18 L HA 0.464 4.804 4.340 0.000 0.000 0.268 18 L C -2.115 174.809 176.870 0.089 0.000 1.015 18 L CA -2.312 52.611 54.840 0.139 0.000 0.807 18 L CB 0.830 42.929 42.059 0.067 0.000 1.293 18 L HN -0.168 nan 8.230 nan 0.000 0.451 19 P HA 0.137 nan 4.420 nan 0.000 0.270 19 P C -2.492 174.817 177.300 0.015 0.000 1.223 19 P CA -0.824 62.300 63.100 0.040 0.000 0.785 19 P CB -0.244 31.468 31.700 0.021 0.000 0.923 20 P HA -0.013 nan 4.420 nan 0.000 0.261 20 P C -0.382 176.897 177.300 -0.035 0.000 1.173 20 P CA 0.551 63.651 63.100 -0.001 0.000 0.760 20 P CB 0.159 31.866 31.700 0.012 0.000 0.783 21 L N 2.332 123.517 121.223 -0.063 0.000 2.455 21 L HA 0.093 4.434 4.340 0.000 0.000 0.272 21 L C 1.255 178.087 176.870 -0.062 0.000 1.174 21 L CA -0.054 54.720 54.840 -0.110 0.000 0.869 21 L CB 0.193 42.141 42.059 -0.186 0.000 1.130 21 L HN 0.492 nan 8.230 nan 0.000 0.474 22 S N 0.886 116.546 115.700 -0.067 0.000 2.645 22 S HA 0.117 4.587 4.470 0.000 0.000 0.266 22 S C 0.667 175.248 174.600 -0.030 0.000 1.258 22 S CA -0.848 57.328 58.200 -0.040 0.000 0.990 22 S CB 1.206 64.382 63.200 -0.040 0.000 0.967 22 S HN 0.588 nan 8.310 nan 0.000 0.556 23 D N 0.505 120.896 120.400 -0.015 0.000 2.144 23 D HA -0.130 4.510 4.640 0.000 0.000 0.199 23 D C 1.700 177.997 176.300 -0.004 0.000 0.984 23 D CA 1.433 55.432 54.000 -0.002 0.000 0.834 23 D CB -0.281 40.518 40.800 -0.001 0.000 0.955 23 D HN 0.854 nan 8.370 nan 0.000 0.465 24 E N 0.706 120.895 120.200 -0.018 0.000 2.072 24 E HA -0.188 4.162 4.350 0.000 0.000 0.191 24 E C 1.911 178.488 176.600 -0.037 0.000 0.985 24 E CA 0.834 57.221 56.400 -0.021 0.000 0.801 24 E CB 0.144 29.829 29.700 -0.026 0.000 0.750 24 E HN 0.305 nan 8.360 nan 0.000 0.452 25 Q N 0.039 119.798 119.800 -0.068 0.000 2.119 25 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 25 Q C 2.312 178.238 176.000 -0.123 0.000 0.972 25 Q CA 1.131 56.859 55.803 -0.126 0.000 0.847 25 Q CB 0.038 28.664 28.738 -0.186 0.000 0.903 25 Q HN 0.417 nan 8.270 nan 0.000 0.433 26 I N 0.587 121.125 120.570 -0.052 0.000 2.252 26 I HA -0.230 3.941 4.170 0.000 0.000 0.245 26 I C 2.387 178.571 176.117 0.111 0.000 1.102 26 I CA 0.854 62.193 61.300 0.064 0.000 1.385 26 I CB -0.368 37.720 38.000 0.147 0.000 1.064 26 I HN 0.139 nan 8.210 nan 0.000 0.414 27 A N 0.802 123.659 122.820 0.061 0.000 1.972 27 A HA -0.139 4.181 4.320 0.000 0.000 0.219 27 A C 2.525 180.150 177.584 0.068 0.000 1.169 27 A CA 1.745 53.821 52.037 0.065 0.000 0.635 27 A CB -0.671 18.351 19.000 0.037 0.000 0.810 27 A HN 0.437 nan 8.150 nan 0.000 0.446 28 A N -1.045 121.795 122.820 0.034 0.000 1.930 28 A HA -0.158 4.162 4.320 0.000 0.000 0.217 28 A C 2.106 179.742 177.584 0.088 0.000 1.175 28 A CA 1.554 53.609 52.037 0.030 0.000 0.627 28 A CB -0.400 18.581 19.000 -0.032 0.000 0.815 28 A HN 0.490 nan 8.150 nan 0.000 0.443 29 Q N -0.247 119.610 119.800 0.095 0.000 2.119 29 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 29 Q C 2.303 178.512 176.000 0.348 0.000 0.972 29 Q CA 1.491 57.431 55.803 0.229 0.000 0.847 29 Q CB -0.761 28.117 28.738 0.234 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.982 122.052 119.914 0.259 0.000 2.343 30 V HA -0.222 3.898 4.120 0.000 0.000 0.247 30 V C 1.759 177.956 176.094 0.171 0.000 1.051 30 V CA 1.876 64.301 62.300 0.208 0.000 1.036 30 V CB -0.518 31.390 31.823 0.142 0.000 0.654 30 V HN 0.253 nan 8.190 nan 0.000 0.451 31 D N -0.894 119.595 120.400 0.149 0.000 2.144 31 D HA -0.210 4.430 4.640 0.000 0.000 0.199 31 D C 1.939 178.322 176.300 0.140 0.000 0.984 31 D CA 1.480 55.546 54.000 0.111 0.000 0.834 31 D CB -0.234 40.619 40.800 0.089 0.000 0.955 31 D HN 0.579 nan 8.370 nan 0.000 0.465 32 Y N 1.653 121.999 120.300 0.076 0.000 2.181 32 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 32 Y C 2.185 178.144 175.900 0.099 0.000 1.146 32 Y CA 1.087 59.242 58.100 0.092 0.000 1.164 32 Y CB -0.451 38.111 38.460 0.171 0.000 0.982 32 Y HN -0.094 nan 8.280 nan 0.000 0.515 33 I N -1.127 119.531 120.570 0.147 0.000 2.142 33 I HA -0.325 3.845 4.170 0.000 0.000 0.240 33 I C 2.249 178.333 176.117 -0.054 0.000 1.078 33 I CA 1.543 62.921 61.300 0.130 0.000 1.343 33 I CB -0.723 37.404 38.000 0.211 0.000 1.046 33 I HN 0.057 nan 8.210 nan 0.000 0.405 34 V N 1.191 121.094 119.914 -0.019 0.000 2.295 34 V HA -0.300 3.820 4.120 0.000 0.000 0.246 34 V C 2.746 178.753 176.094 -0.144 0.000 1.049 34 V CA 1.984 64.252 62.300 -0.053 0.000 1.024 34 V CB -1.189 30.631 31.823 -0.005 0.000 0.648 34 V HN 0.514 nan 8.190 nan 0.000 0.447 35 A N 0.223 122.949 122.820 -0.157 0.000 1.978 35 A HA -0.221 4.099 4.320 0.000 0.000 0.220 35 A C 1.931 179.303 177.584 -0.354 0.000 1.170 35 A CA 1.982 53.904 52.037 -0.190 0.000 0.636 35 A CB -0.560 18.369 19.000 -0.120 0.000 0.810 35 A HN 0.625 nan 8.150 nan 0.000 0.448 36 N N -0.870 117.442 118.700 -0.647 0.000 2.336 36 N HA 0.125 4.865 4.740 0.000 0.000 0.189 36 N C 1.002 175.941 175.510 -0.953 0.000 1.113 36 N CA 0.845 53.257 53.050 -1.064 0.000 0.858 36 N CB 0.332 37.449 38.487 -2.283 0.000 0.970 36 N HN 0.604 nan 8.380 nan 0.000 0.471 37 G N 0.745 109.241 108.800 -0.508 0.000 2.198 37 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 37 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 37 G C -0.193 174.646 174.900 -0.102 0.000 1.025 37 G CA -0.088 44.864 45.100 -0.247 0.000 0.769 37 G HN 0.237 nan 8.290 nan 0.000 0.507 38 W N -0.682 120.600 121.300 -0.030 0.000 2.253 38 W HA 0.661 5.321 4.660 0.000 0.000 0.348 38 W C 0.811 177.339 176.519 0.016 0.000 1.229 38 W CA -1.651 55.690 57.345 -0.007 0.000 1.335 38 W CB 0.305 29.731 29.460 -0.055 0.000 1.165 38 W HN 0.042 nan 8.180 nan 0.000 0.631 39 I N 3.835 124.587 120.570 0.304 0.000 2.291 39 I HA 0.138 4.308 4.170 0.000 0.000 0.290 39 I C -2.013 174.138 176.117 0.057 0.000 1.050 39 I CA -1.825 59.575 61.300 0.167 0.000 1.245 39 I CB 0.509 38.635 38.000 0.210 0.000 1.405 39 I HN -0.201 nan 8.210 nan 0.000 0.478 40 P HA 0.143 nan 4.420 nan 0.000 0.271 40 P C -0.766 176.501 177.300 -0.055 0.000 1.218 40 P CA -0.305 62.777 63.100 -0.030 0.000 0.780 40 P CB 0.852 32.559 31.700 0.012 0.000 0.901 41 C N 3.497 122.744 119.300 -0.088 0.000 3.181 41 C HA 0.545 5.005 4.460 0.000 0.000 0.362 41 C C -1.606 173.386 174.990 0.002 0.000 1.125 41 C CA -0.492 58.525 59.018 -0.002 0.000 1.265 41 C CB 0.151 27.941 27.740 0.084 0.000 1.632 41 C HN 0.445 nan 8.230 nan 0.000 0.525 42 L N 3.944 125.247 121.223 0.134 0.000 2.334 42 L HA 0.711 5.051 4.340 0.000 0.000 0.276 42 L C -0.239 176.804 176.870 0.288 0.000 1.014 42 L CA -0.217 54.711 54.840 0.147 0.000 0.815 42 L CB 1.788 43.922 42.059 0.124 0.000 1.268 42 L HN 0.670 nan 8.230 nan 0.000 0.428 43 E N 2.283 122.653 120.200 0.284 0.000 2.340 43 E HA 0.620 4.970 4.350 0.000 0.000 0.273 43 E C -1.596 175.326 176.600 0.538 0.000 0.891 43 E CA -0.654 55.976 56.400 0.385 0.000 0.757 43 E CB 2.927 32.808 29.700 0.302 0.000 1.231 43 E HN 0.351 nan 8.360 nan 0.000 0.439 44 F N -0.463 119.613 119.950 0.209 0.000 2.643 44 F HA 0.928 5.455 4.527 0.000 0.000 0.314 44 F C -1.337 174.250 175.800 -0.354 0.000 1.096 44 F CA -1.209 56.765 58.000 -0.043 0.000 0.953 44 F CB 1.354 40.233 39.000 -0.203 0.000 1.345 44 F HN 0.506 nan 8.300 nan 0.000 0.468 45 A N 0.865 123.337 122.820 -0.580 0.000 2.577 45 A HA 0.565 4.885 4.320 0.000 0.000 0.297 45 A C -1.068 176.296 177.584 -0.367 0.000 1.060 45 A CA -0.721 50.862 52.037 -0.757 0.000 0.697 45 A CB 1.188 19.235 19.000 -1.588 0.000 1.281 45 A HN 1.058 nan 8.150 nan 0.000 0.402 46 E N 1.082 121.163 120.200 -0.198 0.000 2.392 46 E HA 0.306 4.656 4.350 0.000 0.000 0.259 46 E C 0.979 177.587 176.600 0.014 0.000 1.108 46 E CA 0.142 56.526 56.400 -0.027 0.000 0.916 46 E CB 0.921 30.630 29.700 0.015 0.000 0.989 46 E HN 0.591 nan 8.360 nan 0.000 0.432 47 S N 1.455 117.240 115.700 0.141 0.000 2.372 47 S HA -0.221 4.249 4.470 0.000 0.000 0.227 47 S C 1.135 175.826 174.600 0.152 0.000 1.044 47 S CA 2.029 60.390 58.200 0.268 0.000 1.050 47 S CB -0.520 62.830 63.200 0.249 0.000 0.901 47 S HN 0.621 nan 8.310 nan 0.000 0.447 48 D N 0.395 120.850 120.400 0.092 0.000 2.350 48 D HA 0.010 4.651 4.640 0.000 0.000 0.216 48 D C 1.130 177.452 176.300 0.037 0.000 0.968 48 D CA 0.717 54.764 54.000 0.077 0.000 0.894 48 D CB 0.002 40.840 40.800 0.063 0.000 0.909 48 D HN 0.376 nan 8.370 nan 0.000 0.520 49 K N 0.065 120.442 120.400 -0.038 0.000 2.514 49 K HA 0.340 4.660 4.320 0.000 0.000 0.207 49 K C 1.033 177.530 176.600 -0.173 0.000 1.035 49 K CA -0.167 56.072 56.287 -0.081 0.000 1.113 49 K CB 1.252 33.673 32.500 -0.132 0.000 0.846 49 K HN -0.044 nan 8.250 nan 0.000 0.491 50 A N 0.024 122.724 122.820 -0.200 0.000 1.903 50 A HA 0.074 4.394 4.320 0.000 0.000 0.213 50 A C 0.348 177.808 177.584 -0.206 0.000 1.185 50 A CA 0.825 52.653 52.037 -0.348 0.000 0.628 50 A CB -0.060 18.421 19.000 -0.866 0.000 0.830 50 A HN 0.186 nan 8.150 nan 0.000 0.446 51 Y N -0.572 119.727 120.300 -0.002 0.000 2.420 51 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 51 Y C 0.550 176.433 175.900 -0.027 0.000 1.094 51 Y CA -1.191 56.865 58.100 -0.072 0.000 1.126 51 Y CB 1.241 39.625 38.460 -0.126 0.000 1.217 51 Y HN 0.152 nan 8.280 nan 0.000 0.462 52 V N 0.738 120.703 119.914 0.086 0.000 2.814 52 V HA 0.387 4.507 4.120 0.000 0.000 0.307 52 V C 0.024 176.164 176.094 0.077 0.000 1.089 52 V CA -0.339 61.982 62.300 0.035 0.000 1.212 52 V CB -0.000 31.747 31.823 -0.127 0.000 0.912 52 V HN 0.809 nan 8.190 nan 0.000 0.497 53 S N 2.073 117.842 115.700 0.115 0.000 2.685 53 S HA 0.589 5.059 4.470 0.000 0.000 0.282 53 S C -0.101 174.597 174.600 0.164 0.000 1.159 53 S CA -0.815 57.456 58.200 0.119 0.000 0.833 53 S CB 1.997 65.255 63.200 0.097 0.000 1.151 53 S HN 0.724 nan 8.310 nan 0.000 0.485 54 N N 0.506 119.284 118.700 0.131 0.000 2.177 54 N HA 0.096 4.836 4.740 0.000 0.000 0.218 54 N C 1.167 176.702 175.510 0.042 0.000 1.182 54 N CA 0.495 53.621 53.050 0.126 0.000 0.882 54 N CB 0.175 38.726 38.487 0.105 0.000 1.052 54 N HN 0.871 nan 8.380 nan 0.000 0.519 55 E N 0.907 121.131 120.200 0.041 0.000 2.113 55 E HA -0.224 4.127 4.350 0.000 0.000 0.210 55 E C 1.149 177.695 176.600 -0.091 0.000 1.040 55 E CA 1.759 58.155 56.400 -0.008 0.000 0.847 55 E CB -0.450 29.263 29.700 0.021 0.000 0.755 55 E HN -0.019 nan 8.360 nan 0.000 0.459 56 S N 0.899 116.543 115.700 -0.093 0.000 2.442 56 S HA -0.023 4.447 4.470 0.000 0.000 0.236 56 S C 2.015 176.112 174.600 -0.837 0.000 1.007 56 S CA 0.732 58.755 58.200 -0.296 0.000 0.965 56 S CB -0.228 62.902 63.200 -0.118 0.000 0.773 56 S HN 0.524 nan 8.310 nan 0.000 0.504 57 A N 1.240 123.573 122.820 -0.813 0.000 2.178 57 A HA 0.005 4.325 4.320 0.000 0.000 0.218 57 A C 1.877 179.130 177.584 -0.550 0.000 1.157 57 A CA 0.685 52.106 52.037 -1.026 0.000 0.689 57 A CB -0.691 18.096 19.000 -0.355 0.000 0.787 57 A HN 0.571 nan 8.150 nan 0.000 0.465 58 I N -0.993 119.364 120.570 -0.355 0.000 2.567 58 I HA -0.207 3.963 4.170 0.000 0.000 0.257 58 I C 1.995 178.023 176.117 -0.148 0.000 1.184 58 I CA 1.089 62.282 61.300 -0.179 0.000 1.451 58 I CB -0.050 37.880 38.000 -0.116 0.000 1.089 58 I HN 0.309 nan 8.210 nan 0.000 0.441 59 R N -0.327 120.036 120.500 -0.228 0.000 2.317 59 R HA 0.117 4.457 4.340 0.000 0.000 0.208 59 R C -0.141 176.251 176.300 0.153 0.000 0.914 59 R CA -0.149 55.920 56.100 -0.052 0.000 1.060 59 R CB 0.128 30.410 30.300 -0.030 0.000 1.015 59 R HN 0.107 nan 8.270 nan 0.000 0.498 60 F N -0.026 119.867 119.950 -0.095 0.000 2.380 60 F HA 0.435 4.962 4.527 0.000 0.000 0.321 60 F C 1.524 177.281 175.800 -0.071 0.000 1.103 60 F CA -1.626 56.311 58.000 -0.106 0.000 1.067 60 F CB 0.084 38.994 39.000 -0.150 0.000 1.265 60 F HN -0.077 nan 8.300 nan 0.000 0.517 61 G N -0.255 108.620 108.800 0.126 0.000 2.829 61 G HA2 0.216 4.176 3.960 0.000 0.000 0.173 61 G HA3 0.216 4.176 3.960 0.000 0.000 0.173 61 G C -0.404 174.524 174.900 0.047 0.000 1.476 61 G CA -0.461 44.666 45.100 0.046 0.000 1.072 61 G HN 0.452 nan 8.290 nan 0.000 0.577 62 S N 0.625 116.329 115.700 0.007 0.000 3.324 62 S HA 0.246 4.716 4.470 0.000 0.000 0.229 62 S C 0.649 175.234 174.600 -0.025 0.000 1.417 62 S CA -0.199 58.005 58.200 0.006 0.000 1.211 62 S CB -0.152 63.048 63.200 -0.001 0.000 1.157 62 S HN 0.830 nan 8.310 nan 0.000 0.491 63 V N -1.134 118.747 119.914 -0.055 0.000 2.909 63 V HA 0.287 4.407 4.120 0.000 0.000 0.362 63 V C 1.174 177.186 176.094 -0.137 0.000 1.356 63 V CA -0.134 62.080 62.300 -0.142 0.000 1.195 63 V CB -0.316 31.339 31.823 -0.279 0.000 1.256 63 V HN 0.498 nan 8.190 nan 0.000 0.567 64 S N -1.330 114.391 115.700 0.036 0.000 2.562 64 S HA 0.039 4.509 4.470 0.000 0.000 0.221 64 S C 0.911 175.525 174.600 0.024 0.000 0.975 64 S CA 0.236 58.518 58.200 0.137 0.000 0.918 64 S CB -0.896 62.416 63.200 0.186 0.000 0.772 64 S HN 0.617 nan 8.310 nan 0.000 0.531 65 C N 2.562 121.853 119.300 -0.016 0.000 2.419 65 C HA 0.136 4.596 4.460 0.000 0.000 0.398 65 C C 1.469 176.412 174.990 -0.078 0.000 1.498 65 C CA -0.001 58.994 59.018 -0.039 0.000 1.494 65 C CB -2.020 25.707 27.740 -0.021 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 2.212 123.340 121.223 -0.158 0.000 3.843 66 L HA -0.241 4.099 4.340 0.000 0.000 0.411 66 L C -0.234 176.434 176.870 -0.335 0.000 1.205 66 L CA 0.449 55.168 54.840 -0.201 0.000 0.945 66 L CB -1.580 40.467 42.059 -0.020 0.000 1.929 66 L HN 0.842 nan 8.230 nan 0.000 0.934 67 Y N 0.107 120.032 120.300 -0.625 0.000 2.341 67 Y HA 0.651 5.201 4.550 0.000 0.000 0.338 67 Y C -0.474 175.041 175.900 -0.641 0.000 0.965 67 Y CA -0.766 57.108 58.100 -0.378 0.000 1.108 67 Y CB 1.007 39.444 38.460 -0.038 0.000 1.180 67 Y HN 0.026 nan 8.280 nan 0.000 0.458 68 Y N 3.135 123.092 120.300 -0.572 0.000 2.544 68 Y HA 0.334 4.885 4.550 0.000 0.000 0.342 68 Y C -0.574 175.050 175.900 -0.461 0.000 1.062 68 Y CA -1.458 56.461 58.100 -0.301 0.000 1.023 68 Y CB 1.499 39.869 38.460 -0.151 0.000 1.308 68 Y HN 0.526 nan 8.280 nan 0.000 0.457 69 D N 1.670 122.068 120.400 -0.005 0.000 2.312 69 D HA 0.206 4.846 4.640 0.000 0.000 0.248 69 D C -0.080 176.259 176.300 0.064 0.000 1.086 69 D CA 0.129 54.144 54.000 0.025 0.000 0.948 69 D CB 0.950 41.825 40.800 0.125 0.000 1.162 69 D HN 0.691 nan 8.370 nan 0.000 0.446 70 N N 0.292 119.049 118.700 0.096 0.000 2.948 70 N HA -0.176 4.564 4.740 0.000 0.000 0.239 70 N C 0.951 176.566 175.510 0.175 0.000 0.954 70 N CA 0.561 53.708 53.050 0.161 0.000 0.941 70 N CB -0.769 37.806 38.487 0.147 0.000 1.101 70 N HN 0.463 nan 8.380 nan 0.000 0.579 71 R N -0.638 119.872 120.500 0.018 0.000 2.075 71 R HA 0.035 4.375 4.340 0.000 0.000 0.226 71 R C 0.130 176.369 176.300 -0.102 0.000 1.114 71 R CA 0.858 56.878 56.100 -0.135 0.000 0.972 71 R CB -0.058 30.081 30.300 -0.268 0.000 0.869 71 R HN 0.160 nan 8.270 nan 0.000 0.437 72 Y N -0.332 120.007 120.300 0.064 0.000 2.377 72 Y HA -0.029 4.522 4.550 0.000 0.000 0.330 72 Y C 0.282 176.358 175.900 0.294 0.000 1.108 72 Y CA -0.326 57.832 58.100 0.098 0.000 1.308 72 Y CB 0.337 38.834 38.460 0.061 0.000 1.216 72 Y HN -0.020 nan 8.280 nan 0.000 0.518 73 W N 0.362 121.720 121.300 0.097 0.000 3.075 73 W HA 0.486 5.146 4.660 0.000 0.000 0.334 73 W C -0.480 175.949 176.519 -0.150 0.000 1.288 73 W CA -1.330 55.981 57.345 -0.058 0.000 1.095 73 W CB 0.605 30.026 29.460 -0.066 0.000 1.564 73 W HN 0.147 nan 8.180 nan 0.000 0.629 74 T N 2.519 116.950 114.554 -0.206 0.000 2.806 74 T HA 0.310 4.660 4.350 0.000 0.000 0.290 74 T C 0.055 174.558 174.700 -0.329 0.000 0.966 74 T CA -0.531 61.295 62.100 -0.458 0.000 1.060 74 T CB 0.490 68.758 68.868 -1.001 0.000 0.927 74 T HN 0.249 nan 8.240 nan 0.000 0.485 75 M N 4.462 124.030 119.600 -0.054 0.000 2.219 75 M HA 0.190 4.670 4.480 0.000 0.000 0.353 75 M C -0.454 176.058 176.300 0.352 0.000 1.304 75 M CA -0.445 54.948 55.300 0.155 0.000 1.115 75 M CB 0.506 33.173 32.600 0.112 0.000 1.664 75 M HN 0.711 nan 8.290 nan 0.000 0.459 76 W N 8.813 130.303 121.300 0.316 0.000 2.387 76 W HA 0.212 4.872 4.660 0.000 0.000 0.310 76 W C -0.188 176.435 176.519 0.174 0.000 1.181 76 W CA -0.233 57.308 57.345 0.327 0.000 1.333 76 W CB 0.497 30.091 29.460 0.225 0.000 1.286 76 W HN 0.912 nan 8.180 nan 0.000 0.455 77 K N 1.924 122.086 120.400 -0.397 0.000 1.751 77 K HA -0.305 4.016 4.320 0.000 0.000 0.134 77 K C -0.392 176.162 176.600 -0.077 0.000 1.167 77 K CA 1.467 57.553 56.287 -0.336 0.000 0.330 77 K CB -1.362 30.860 32.500 -0.463 0.000 0.663 77 K HN 0.545 nan 8.250 nan 0.000 0.817 78 L N 0.803 122.006 121.223 -0.032 0.000 2.327 78 L HA 0.480 4.820 4.340 0.000 0.000 0.258 78 L C -2.469 174.378 176.870 -0.037 0.000 1.024 78 L CA -2.277 52.573 54.840 0.017 0.000 0.825 78 L CB 1.925 44.024 42.059 0.066 0.000 1.386 78 L HN 0.321 nan 8.230 nan 0.000 0.417 79 P HA 0.114 nan 4.420 nan 0.000 0.266 79 P C -0.623 176.340 177.300 -0.562 0.000 1.195 79 P CA 0.193 63.075 63.100 -0.364 0.000 0.768 79 P CB 0.349 31.677 31.700 -0.620 0.000 0.838 80 M N 2.876 122.292 119.600 -0.306 0.000 3.436 80 M HA 0.187 4.667 4.480 0.000 0.000 0.240 80 M C -0.464 175.761 176.300 -0.126 0.000 1.469 80 M CA -0.138 55.070 55.300 -0.154 0.000 1.622 80 M CB -0.893 31.693 32.600 -0.023 0.000 1.098 80 M HN 0.189 nan 8.290 nan 0.000 0.568 81 F N 1.011 121.018 119.950 0.095 0.000 2.608 81 F HA 0.246 4.773 4.527 0.000 0.000 0.380 81 F C 1.618 177.456 175.800 0.064 0.000 1.083 81 F CA 1.006 59.056 58.000 0.082 0.000 1.266 81 F CB -0.105 38.933 39.000 0.063 0.000 1.076 81 F HN 0.780 nan 8.300 nan 0.000 0.574 82 G N 1.160 110.102 108.800 0.237 0.000 2.184 82 G HA2 -0.334 3.626 3.960 0.000 0.000 0.264 82 G HA3 -0.334 3.626 3.960 0.000 0.000 0.264 82 G C 0.270 175.228 174.900 0.097 0.000 0.975 82 G CA -0.188 44.998 45.100 0.143 0.000 0.642 82 G HN 0.953 nan 8.290 nan 0.000 0.536 83 C N 1.037 120.391 119.300 0.089 0.000 2.648 83 C HA 0.669 5.129 4.460 0.000 0.000 0.415 83 C C 1.561 176.580 174.990 0.048 0.000 1.366 83 C CA 0.183 59.238 59.018 0.062 0.000 1.756 83 C CB -0.374 27.398 27.740 0.052 0.000 2.549 83 C HN 0.502 nan 8.230 nan 0.000 0.597 84 R N 2.400 122.923 120.500 0.038 0.000 2.590 84 R HA 0.209 4.549 4.340 0.000 0.000 0.410 84 R C -0.921 175.392 176.300 0.022 0.000 1.010 84 R CA -0.185 55.929 56.100 0.023 0.000 1.155 84 R CB 0.236 30.547 30.300 0.017 0.000 1.455 84 R HN 0.698 nan 8.270 nan 0.000 0.567 85 D N 1.326 121.744 120.400 0.030 0.000 2.454 85 D HA 0.166 4.806 4.640 0.000 0.000 0.247 85 D C -1.576 174.745 176.300 0.035 0.000 1.129 85 D CA -2.373 51.645 54.000 0.029 0.000 0.877 85 D CB 1.785 42.603 40.800 0.030 0.000 1.082 85 D HN -0.127 nan 8.370 nan 0.000 0.537 86 P HA -0.175 nan 4.420 nan 0.000 0.219 86 P C 1.543 178.867 177.300 0.040 0.000 1.146 86 P CA 0.723 63.849 63.100 0.044 0.000 0.808 86 P CB 0.268 31.996 31.700 0.046 0.000 0.779 87 M N 0.003 119.623 119.600 0.034 0.000 2.213 87 M HA -0.141 4.339 4.480 0.000 0.000 0.263 87 M C 2.443 178.763 176.300 0.033 0.000 1.062 87 M CA 1.514 56.832 55.300 0.030 0.000 1.105 87 M CB -1.720 30.895 32.600 0.025 0.000 1.385 87 M HN 0.115 nan 8.290 nan 0.000 0.417 88 Q N 0.249 120.072 119.800 0.038 0.000 2.119 88 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 88 Q C 1.857 177.887 176.000 0.050 0.000 0.972 88 Q CA 1.565 57.395 55.803 0.045 0.000 0.847 88 Q CB 0.060 28.827 28.738 0.048 0.000 0.903 88 Q HN 0.301 nan 8.270 nan 0.000 0.433 89 V N 1.235 121.177 119.914 0.046 0.000 2.343 89 V HA -0.271 3.850 4.120 0.000 0.000 0.247 89 V C 2.378 178.489 176.094 0.028 0.000 1.051 89 V CA 1.607 63.932 62.300 0.043 0.000 1.036 89 V CB -0.556 31.294 31.823 0.044 0.000 0.654 89 V HN 0.414 nan 8.190 nan 0.000 0.451 90 L N -0.699 120.541 121.223 0.028 0.000 2.083 90 L HA -0.184 4.156 4.340 0.000 0.000 0.209 90 L C 2.756 179.628 176.870 0.002 0.000 1.083 90 L CA 1.614 56.462 54.840 0.015 0.000 0.752 90 L CB -0.595 41.477 42.059 0.021 0.000 0.899 90 L HN 0.222 nan 8.230 nan 0.000 0.433 91 R N -0.279 120.231 120.500 0.017 0.000 2.081 91 R HA -0.136 4.204 4.340 0.000 0.000 0.235 91 R C 2.282 178.594 176.300 0.020 0.000 1.131 91 R CA 1.033 57.145 56.100 0.019 0.000 0.960 91 R CB -0.015 30.308 30.300 0.037 0.000 0.856 91 R HN 0.258 nan 8.270 nan 0.000 0.436 92 E N 0.515 120.741 120.200 0.044 0.000 2.150 92 E HA -0.141 4.209 4.350 0.000 0.000 0.193 92 E C 1.948 178.473 176.600 -0.126 0.000 0.985 92 E CA 0.890 57.331 56.400 0.069 0.000 0.814 92 E CB -0.066 29.739 29.700 0.174 0.000 0.752 92 E HN 0.415 nan 8.360 nan 0.000 0.466 93 I N 0.340 120.841 120.570 -0.115 0.000 2.226 93 I HA -0.237 3.933 4.170 0.000 0.000 0.245 93 I C 2.289 178.279 176.117 -0.211 0.000 1.100 93 I CA 0.723 61.914 61.300 -0.181 0.000 1.374 93 I CB -0.236 37.702 38.000 -0.103 0.000 1.057 93 I HN -0.051 nan 8.210 nan 0.000 0.413 94 V N 1.027 120.859 119.914 -0.136 0.000 2.307 94 V HA -0.258 3.862 4.120 0.000 0.000 0.245 94 V C 2.739 178.733 176.094 -0.167 0.000 1.045 94 V CA 1.930 64.156 62.300 -0.124 0.000 1.024 94 V CB -0.983 30.802 31.823 -0.064 0.000 0.651 94 V HN 0.476 nan 8.190 nan 0.000 0.449 95 A N -0.908 121.825 122.820 -0.145 0.000 1.877 95 A HA -0.301 4.019 4.320 0.000 0.000 0.216 95 A C 2.443 179.752 177.584 -0.457 0.000 1.186 95 A CA 2.210 54.180 52.037 -0.111 0.000 0.620 95 A CB -1.214 17.871 19.000 0.142 0.000 0.822 95 A HN 0.618 nan 8.150 nan 0.000 0.443 96 C N -0.114 118.598 119.300 -0.980 0.000 2.436 96 C HA -0.105 4.355 4.460 0.000 0.000 0.277 96 C C 3.205 177.741 174.990 -0.756 0.000 1.241 96 C CA 2.337 60.349 59.018 -1.677 0.000 1.721 96 C CB -1.453 25.282 27.740 -1.675 0.000 2.043 96 C HN 0.744 nan 8.230 nan 0.000 0.472 97 T N -1.128 113.146 114.554 -0.467 0.000 2.929 97 T HA -0.200 4.150 4.350 0.000 0.000 0.271 97 T C 1.871 176.442 174.700 -0.215 0.000 1.085 97 T CA 1.820 63.757 62.100 -0.271 0.000 1.125 97 T CB -0.533 68.215 68.868 -0.200 0.000 0.874 97 T HN 0.758 nan 8.240 nan 0.000 0.494 98 K N 1.266 121.529 120.400 -0.229 0.000 2.062 98 K HA 0.184 4.504 4.320 0.000 0.000 0.205 98 K C 2.589 179.074 176.600 -0.192 0.000 1.051 98 K CA 0.923 57.111 56.287 -0.166 0.000 0.941 98 K CB -0.487 31.940 32.500 -0.122 0.000 0.719 98 K HN 0.387 nan 8.250 nan 0.000 0.440 99 A N 0.317 122.991 122.820 -0.242 0.000 1.968 99 A HA 0.004 4.325 4.320 0.000 0.000 0.217 99 A C 0.472 177.643 177.584 -0.687 0.000 1.169 99 A CA 0.802 52.625 52.037 -0.357 0.000 0.638 99 A CB -0.074 18.845 19.000 -0.136 0.000 0.812 99 A HN 0.283 nan 8.150 nan 0.000 0.446 100 F N -0.340 119.460 119.950 -0.251 0.000 2.531 100 F HA 0.306 4.834 4.527 0.000 0.000 0.333 100 F C -1.664 174.026 175.800 -0.183 0.000 1.292 100 F CA -1.904 55.972 58.000 -0.206 0.000 1.184 100 F CB 1.421 40.241 39.000 -0.300 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.140 nan 4.420 nan 0.000 0.222 101 P C 0.217 177.481 177.300 -0.060 0.000 1.147 101 P CA 1.447 64.503 63.100 -0.072 0.000 0.790 101 P CB 0.457 32.109 31.700 -0.081 0.000 0.780 102 D N -0.683 119.705 120.400 -0.021 0.000 2.424 102 D HA 0.306 4.946 4.640 0.000 0.000 0.220 102 D C 0.606 176.878 176.300 -0.045 0.000 1.150 102 D CA -0.033 53.944 54.000 -0.038 0.000 0.831 102 D CB 0.760 41.557 40.800 -0.004 0.000 0.981 102 D HN 0.146 nan 8.370 nan 0.000 0.500 103 A N 0.084 122.888 122.820 -0.026 0.000 2.330 103 A HA 0.558 4.878 4.320 0.000 0.000 0.329 103 A C -0.900 176.597 177.584 -0.144 0.000 1.135 103 A CA -0.563 51.458 52.037 -0.027 0.000 0.817 103 A CB 1.008 20.074 19.000 0.109 0.000 1.269 103 A HN -0.016 nan 8.150 nan 0.000 0.469 104 Y N 0.107 120.279 120.300 -0.214 0.000 2.346 104 Y HA 0.430 4.980 4.550 0.000 0.000 0.330 104 Y C 0.301 176.126 175.900 -0.125 0.000 1.178 104 Y CA 0.568 58.514 58.100 -0.257 0.000 1.331 104 Y CB 1.192 39.395 38.460 -0.429 0.000 1.253 104 Y HN 0.339 nan 8.280 nan 0.000 0.529 105 V N 4.413 124.410 119.914 0.139 0.000 2.760 105 V HA 0.594 4.714 4.120 0.000 0.000 0.309 105 V C -0.818 175.378 176.094 0.170 0.000 1.077 105 V CA -1.195 61.217 62.300 0.185 0.000 0.910 105 V CB 2.099 33.921 31.823 -0.002 0.000 1.008 105 V HN 0.785 nan 8.190 nan 0.000 0.424 106 R N 3.527 124.140 120.500 0.189 0.000 2.744 106 R HA 0.846 5.186 4.340 0.000 0.000 0.279 106 R C -1.777 174.430 176.300 -0.156 0.000 0.977 106 R CA -0.878 55.199 56.100 -0.038 0.000 0.906 106 R CB 2.292 32.529 30.300 -0.105 0.000 1.197 106 R HN 0.535 nan 8.270 nan 0.000 0.463 107 L N 3.373 124.363 121.223 -0.388 0.000 2.289 107 L HA 0.566 4.906 4.340 0.000 0.000 0.285 107 L C -0.573 176.046 176.870 -0.418 0.000 1.049 107 L CA -0.382 54.209 54.840 -0.416 0.000 0.804 107 L CB 1.708 43.408 42.059 -0.598 0.000 1.195 107 L HN 0.678 nan 8.230 nan 0.000 0.428 108 V N 2.101 121.823 119.914 -0.321 0.000 3.158 108 V HA 1.073 5.193 4.120 0.000 0.000 0.311 108 V C -0.751 175.082 176.094 -0.435 0.000 1.181 108 V CA -0.229 61.840 62.300 -0.386 0.000 1.054 108 V CB 1.440 32.979 31.823 -0.473 0.000 1.085 108 V HN 1.197 nan 8.190 nan 0.000 0.446 109 A N 1.104 123.603 122.820 -0.535 0.000 2.520 109 A HA 0.913 5.233 4.320 0.000 0.000 0.298 109 A C -1.524 175.703 177.584 -0.595 0.000 1.051 109 A CA -0.412 51.361 52.037 -0.440 0.000 0.690 109 A CB 1.436 20.370 19.000 -0.110 0.000 1.281 109 A HN 0.868 nan 8.150 nan 0.000 0.402 110 F N 1.010 120.928 119.950 -0.053 0.000 2.492 110 F HA 0.535 5.063 4.527 0.000 0.000 0.327 110 F C 0.242 176.019 175.800 -0.038 0.000 1.079 110 F CA -0.631 57.329 58.000 -0.067 0.000 0.967 110 F CB 1.844 40.848 39.000 0.007 0.000 1.169 110 F HN 0.544 nan 8.300 nan 0.000 0.472 111 D N 1.804 122.273 120.400 0.115 0.000 2.344 111 D HA 0.099 4.739 4.640 0.000 0.000 0.239 111 D C 0.323 176.723 176.300 0.166 0.000 1.064 111 D CA -0.310 53.767 54.000 0.127 0.000 0.829 111 D CB 0.950 41.722 40.800 -0.046 0.000 1.129 111 D HN 0.641 nan 8.370 nan 0.000 0.506 112 N N 3.282 122.100 118.700 0.197 0.000 2.412 112 N HA -0.119 4.622 4.740 0.000 0.000 0.184 112 N C 0.760 176.328 175.510 0.096 0.000 1.101 112 N CA 0.415 53.546 53.050 0.136 0.000 0.881 112 N CB 0.296 38.868 38.487 0.142 0.000 0.969 112 N HN 0.354 nan 8.380 nan 0.000 0.459 113 Q N 1.187 121.054 119.800 0.111 0.000 2.062 113 Q HA 0.103 4.443 4.340 0.000 0.000 0.196 113 Q C 1.343 177.381 176.000 0.064 0.000 0.967 113 Q CA 1.142 56.996 55.803 0.084 0.000 0.832 113 Q CB -0.029 28.769 28.738 0.100 0.000 0.899 113 Q HN 0.517 nan 8.270 nan 0.000 0.442 114 K N 0.692 121.131 120.400 0.066 0.000 2.379 114 K HA 0.024 4.344 4.320 0.000 0.000 0.194 114 K C 0.014 176.633 176.600 0.031 0.000 1.031 114 K CA -0.108 56.204 56.287 0.041 0.000 1.037 114 K CB 0.311 32.829 32.500 0.031 0.000 0.824 114 K HN 0.182 nan 8.250 nan 0.000 0.516 115 Q N 1.242 121.068 119.800 0.043 0.000 2.443 115 Q HA -0.193 4.147 4.340 0.000 0.000 0.362 115 Q C -1.559 174.459 176.000 0.031 0.000 1.423 115 Q CA 0.154 55.978 55.803 0.034 0.000 1.037 115 Q CB -0.860 27.887 28.738 0.014 0.000 1.208 115 Q HN 0.123 nan 8.270 nan 0.000 0.334 116 V N 1.817 121.766 119.914 0.058 0.000 3.177 116 V HA 0.278 4.398 4.120 0.000 0.000 0.287 116 V C -1.291 174.876 176.094 0.122 0.000 1.465 116 V CA -0.371 61.968 62.300 0.065 0.000 1.020 116 V CB 2.168 33.994 31.823 0.006 0.000 1.152 116 V HN 0.571 nan 8.190 nan 0.000 0.448 117 Q N 2.402 122.294 119.800 0.153 0.000 2.289 117 Q HA 0.245 4.585 4.340 0.000 0.000 0.273 117 Q C 0.138 176.038 176.000 -0.168 0.000 1.029 117 Q CA 0.343 56.166 55.803 0.033 0.000 0.896 117 Q CB 1.083 29.806 28.738 -0.025 0.000 1.182 117 Q HN 0.733 nan 8.270 nan 0.000 0.385 118 I N 4.632 124.995 120.570 -0.345 0.000 3.968 118 I HA 0.179 4.349 4.170 0.000 0.000 0.328 118 I C -0.320 175.540 176.117 -0.430 0.000 1.290 118 I CA 0.275 61.268 61.300 -0.512 0.000 1.163 118 I CB 0.619 37.969 38.000 -1.084 0.000 1.024 118 I HN 0.708 nan 8.210 nan 0.000 0.413 119 M N -0.163 119.249 119.600 -0.313 0.000 2.790 119 M HA 0.559 5.039 4.480 0.000 0.000 0.272 119 M C -1.711 174.506 176.300 -0.137 0.000 1.168 119 M CA -0.060 55.154 55.300 -0.144 0.000 0.829 119 M CB 1.195 33.813 32.600 0.030 0.000 1.675 119 M HN -0.027 nan 8.290 nan 0.000 0.505 120 G N 2.548 111.333 108.800 -0.025 0.000 2.402 120 G HA2 0.583 4.543 3.960 0.000 0.000 0.301 120 G HA3 0.583 4.543 3.960 0.000 0.000 0.301 120 G C -2.132 172.827 174.900 0.099 0.000 1.615 120 G CA -0.241 44.813 45.100 -0.077 0.000 0.889 120 G HN 1.608 nan 8.290 nan 0.000 0.647 121 F N -0.481 119.452 119.950 -0.030 0.000 2.744 121 F HA 0.752 5.279 4.527 0.000 0.000 0.311 121 F C -1.295 174.524 175.800 0.031 0.000 1.144 121 F CA -1.584 56.440 58.000 0.039 0.000 0.938 121 F CB 1.133 40.270 39.000 0.228 0.000 1.292 121 F HN 0.601 nan 8.300 nan 0.000 0.444 122 L N 2.628 123.967 121.223 0.193 0.000 2.453 122 L HA 0.476 4.817 4.340 0.000 0.000 0.272 122 L C 0.649 177.567 176.870 0.081 0.000 1.182 122 L CA 0.241 55.102 54.840 0.035 0.000 0.858 122 L CB 1.498 43.509 42.059 -0.079 0.000 1.120 122 L HN 0.799 nan 8.230 nan 0.000 0.474 123 V N 0.827 120.721 119.914 -0.034 0.000 3.612 123 V HA 0.368 4.489 4.120 0.000 0.000 0.268 123 V C 0.238 176.289 176.094 -0.071 0.000 1.365 123 V CA -0.001 62.289 62.300 -0.017 0.000 1.044 123 V CB -0.334 31.441 31.823 -0.079 0.000 0.820 123 V HN 0.836 nan 8.190 nan 0.000 0.444 124 Q N 0.917 120.649 119.800 -0.113 0.000 2.353 124 Q HA 0.579 4.919 4.340 0.000 0.000 0.275 124 Q C -1.326 174.503 176.000 -0.285 0.000 1.029 124 Q CA -0.713 54.985 55.803 -0.176 0.000 0.848 124 Q CB 2.975 31.619 28.738 -0.156 0.000 1.390 124 Q HN 0.535 nan 8.270 nan 0.000 0.401 125 R N 3.328 123.593 120.500 -0.392 0.000 2.686 125 R HA 0.588 4.928 4.340 0.000 0.000 0.283 125 R C -2.704 173.272 176.300 -0.541 0.000 0.978 125 R CA -1.711 53.992 56.100 -0.662 0.000 0.897 125 R CB 1.762 31.707 30.300 -0.591 0.000 1.192 125 R HN 0.385 nan 8.270 nan 0.000 0.457 126 P HA -0.002 nan 4.420 nan 0.000 0.262 126 P C -0.296 176.910 177.300 -0.156 0.000 1.182 126 P CA 0.129 63.024 63.100 -0.342 0.000 0.761 126 P CB 0.625 32.136 31.700 -0.315 0.000 0.795 127 K N 1.557 121.907 120.400 -0.084 0.000 2.211 127 K HA -0.141 4.179 4.320 0.000 0.000 0.204 127 K C 1.741 178.369 176.600 0.047 0.000 1.047 127 K CA 1.971 58.255 56.287 -0.006 0.000 0.935 127 K CB -0.224 32.270 32.500 -0.010 0.000 0.728 127 K HN 0.559 nan 8.250 nan 0.000 0.452 128 S N 0.282 116.001 115.700 0.031 0.000 2.489 128 S HA 0.092 4.562 4.470 0.000 0.000 0.228 128 S C 0.873 175.540 174.600 0.111 0.000 0.995 128 S CA -0.007 58.228 58.200 0.059 0.000 0.934 128 S CB -0.033 63.193 63.200 0.042 0.000 0.771 128 S HN 0.219 nan 8.310 nan 0.000 0.522 129 A N 2.711 125.619 122.820 0.148 0.000 2.511 129 A HA 0.443 4.763 4.320 0.000 0.000 0.242 129 A C 1.043 178.851 177.584 0.373 0.000 1.069 129 A CA -0.336 51.868 52.037 0.279 0.000 0.763 129 A CB 0.008 19.184 19.000 0.294 0.000 1.001 129 A HN 0.720 nan 8.150 nan 0.000 0.498 130 R N 1.346 122.003 120.500 0.262 0.000 2.582 130 R HA 0.145 4.485 4.340 0.000 0.000 0.453 130 R C -1.080 175.227 176.300 0.012 0.000 0.969 130 R CA 0.164 56.283 56.100 0.032 0.000 1.113 130 R CB 0.085 30.371 30.300 -0.024 0.000 1.507 130 R HN 0.570 nan 8.270 nan 0.000 0.587 131 D N 0.829 121.373 120.400 0.240 0.000 2.427 131 D HA 0.034 4.674 4.640 0.000 0.000 0.224 131 D C 0.011 176.475 176.300 0.275 0.000 1.157 131 D CA -0.399 53.718 54.000 0.196 0.000 0.828 131 D CB 0.019 40.953 40.800 0.225 0.000 0.974 131 D HN 0.421 nan 8.370 nan 0.000 0.498 132 W N -0.470 120.882 121.300 0.085 0.000 2.975 132 W HA 0.659 5.320 4.660 0.000 0.000 0.342 132 W C -0.851 175.673 176.519 0.007 0.000 1.168 132 W CA -0.961 56.426 57.345 0.071 0.000 1.141 132 W CB 0.461 30.006 29.460 0.143 0.000 1.445 132 W HN -0.361 nan 8.180 nan 0.000 0.560 133 Q N 2.150 121.992 119.800 0.069 0.000 2.342 133 Q HA 0.447 4.787 4.340 0.000 0.000 0.267 133 Q C -2.151 173.869 176.000 0.034 0.000 1.038 133 Q CA -1.985 53.733 55.803 -0.142 0.000 0.832 133 Q CB 2.528 31.164 28.738 -0.169 0.000 1.323 133 Q HN 0.176 nan 8.270 nan 0.000 0.448 134 P HA 0.066 nan 4.420 nan 0.000 0.272 134 P C 0.117 177.442 177.300 0.042 0.000 1.230 134 P CA 0.107 63.259 63.100 0.087 0.000 0.788 134 P CB 0.735 32.431 31.700 -0.007 0.000 0.949 135 A N 3.301 126.168 122.820 0.078 0.000 1.894 135 A HA -0.284 4.037 4.320 0.000 0.000 0.220 135 A C 1.763 179.348 177.584 0.001 0.000 1.237 135 A CA 2.671 54.737 52.037 0.048 0.000 0.660 135 A CB -2.088 16.951 19.000 0.065 0.000 0.835 135 A HN 0.833 nan 8.150 nan 0.000 0.461 136 N N -2.039 116.658 118.700 -0.005 0.000 2.521 136 N HA 0.013 4.753 4.740 0.000 0.000 0.188 136 N C 0.493 175.963 175.510 -0.067 0.000 1.146 136 N CA 0.749 53.785 53.050 -0.023 0.000 0.893 136 N CB 0.033 38.514 38.487 -0.011 0.000 0.975 136 N HN 0.287 nan 8.380 nan 0.000 0.451 137 K N 0.200 120.536 120.400 -0.107 0.000 2.438 137 K HA 0.237 4.558 4.320 0.000 0.000 0.205 137 K C 0.988 177.437 176.600 -0.252 0.000 1.033 137 K CA -0.147 56.048 56.287 -0.153 0.000 1.089 137 K CB 0.577 32.987 32.500 -0.150 0.000 0.857 137 K HN 0.109 nan 8.250 nan 0.000 0.522 138 R N 0.165 120.461 120.500 -0.340 0.000 2.236 138 R HA 0.066 4.406 4.340 0.000 0.000 0.208 138 R C 0.142 175.905 176.300 -0.895 0.000 1.036 138 R CA 0.688 56.367 56.100 -0.702 0.000 1.001 138 R CB 0.137 29.917 30.300 -0.866 0.000 0.896 138 R HN 0.116 nan 8.270 nan 0.000 0.464 139 S N -0.690 114.747 115.700 -0.439 0.000 2.549 139 S HA 0.603 5.073 4.470 0.000 0.000 0.280 139 S C -0.294 174.241 174.600 -0.108 0.000 1.109 139 S CA -0.983 57.089 58.200 -0.212 0.000 0.905 139 S CB 2.140 65.358 63.200 0.029 0.000 1.081 139 S HN -0.020 nan 8.310 nan 0.000 0.477 140 V N 0.000 119.878 119.914 -0.060 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 140 V CB 0.000 31.790 31.823 -0.054 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556