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_7 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 0.000 176.365 176.300 0.109 0.000 1.140 2 M CA 0.000 55.347 55.300 0.079 0.000 0.988 2 M CB 0.000 32.660 32.600 0.099 0.000 1.302 3 V N 2.117 122.087 119.914 0.094 0.000 2.370 3 V HA 0.352 4.472 4.120 0.000 0.000 0.279 3 V C -0.337 175.851 176.094 0.156 0.000 1.029 3 V CA -0.539 61.832 62.300 0.119 0.000 0.870 3 V CB 1.827 33.691 31.823 0.068 0.000 0.984 3 V HN 0.866 nan 8.190 nan 0.000 0.451 4 W N 4.505 125.818 121.300 0.021 0.000 2.446 4 W HA 0.127 4.787 4.660 0.000 0.000 0.316 4 W C 0.535 177.065 176.519 0.018 0.000 1.376 4 W CA 0.101 57.462 57.345 0.028 0.000 1.300 4 W CB 1.120 30.607 29.460 0.044 0.000 1.351 4 W HN 0.602 nan 8.180 nan 0.000 0.530 5 T N 7.986 122.370 114.554 -0.284 0.000 2.870 5 T HA 0.122 4.472 4.350 0.000 0.000 0.300 5 T C -1.029 173.600 174.700 -0.117 0.000 0.989 5 T CA -1.201 60.791 62.100 -0.179 0.000 1.139 5 T CB 1.307 70.042 68.868 -0.221 0.000 0.920 5 T HN 0.399 nan 8.240 nan 0.000 0.537 6 P HA 0.188 nan 4.420 nan 0.000 0.261 6 P C -0.274 177.019 177.300 -0.013 0.000 1.268 6 P CA -0.027 63.090 63.100 0.028 0.000 0.833 6 P CB 0.328 32.058 31.700 0.051 0.000 1.231 7 V N 1.460 121.346 119.914 -0.047 0.000 2.407 7 V HA 0.216 4.336 4.120 0.000 0.000 0.278 7 V C 0.497 176.550 176.094 -0.068 0.000 1.037 7 V CA -0.553 61.717 62.300 -0.050 0.000 0.900 7 V CB -0.263 31.529 31.823 -0.051 0.000 0.983 7 V HN 0.186 nan 8.190 nan 0.000 0.459 8 N N 3.302 121.974 118.700 -0.048 0.000 2.714 8 N HA -0.209 4.531 4.740 0.000 0.000 0.252 8 N C 0.199 175.688 175.510 -0.036 0.000 1.014 8 N CA 0.548 53.576 53.050 -0.037 0.000 0.735 8 N CB -0.577 37.873 38.487 -0.063 0.000 0.924 8 N HN 0.749 nan 8.380 nan 0.000 0.540 9 N N 0.680 119.365 118.700 -0.024 0.000 2.497 9 N HA 0.125 4.865 4.740 0.000 0.000 0.284 9 N C -0.887 174.655 175.510 0.054 0.000 1.459 9 N CA -0.202 52.836 53.050 -0.020 0.000 0.899 9 N CB 0.553 38.967 38.487 -0.122 0.000 1.316 9 N HN 0.207 nan 8.380 nan 0.000 0.500 10 K N 0.462 120.912 120.400 0.084 0.000 2.355 10 K HA 0.140 4.460 4.320 0.000 0.000 0.270 10 K C 0.309 177.029 176.600 0.201 0.000 1.003 10 K CA 0.157 56.480 56.287 0.061 0.000 0.957 10 K CB 0.738 33.164 32.500 -0.122 0.000 0.939 10 K HN 0.139 nan 8.250 nan 0.000 0.482 11 M N 1.419 121.116 119.600 0.162 0.000 2.849 11 M HA 0.363 4.843 4.480 0.000 0.000 0.299 11 M C -0.280 176.144 176.300 0.207 0.000 1.223 11 M CA -0.443 54.976 55.300 0.199 0.000 0.856 11 M CB 0.540 33.230 32.600 0.150 0.000 1.680 11 M HN 0.501 nan 8.290 nan 0.000 0.506 12 F N 0.732 120.784 119.950 0.171 0.000 2.541 12 F HA 0.221 4.748 4.527 0.000 0.000 0.368 12 F C 0.243 176.086 175.800 0.072 0.000 1.530 12 F CA -0.056 58.012 58.000 0.114 0.000 1.102 12 F CB 0.462 39.521 39.000 0.100 0.000 1.382 12 F HN 0.521 nan 8.300 nan 0.000 0.541 13 E N -1.024 119.270 120.200 0.157 0.000 3.611 13 E HA -0.248 4.102 4.350 0.000 0.000 0.238 13 E C 0.041 176.710 176.600 0.115 0.000 1.468 13 E CA 1.153 57.608 56.400 0.092 0.000 2.235 13 E CB -1.028 28.666 29.700 -0.011 0.000 2.090 13 E HN 0.216 nan 8.360 nan 0.000 0.483 14 T N 1.412 115.948 114.554 -0.029 0.000 2.718 14 T HA 0.036 4.386 4.350 0.000 0.000 0.265 14 T C 0.651 175.292 174.700 -0.099 0.000 1.014 14 T CA 1.332 63.303 62.100 -0.216 0.000 1.172 14 T CB -0.469 68.122 68.868 -0.463 0.000 1.007 14 T HN 0.411 nan 8.240 nan 0.000 0.500 15 F N 0.423 120.450 119.950 0.129 0.000 2.544 15 F HA -0.286 4.241 4.527 0.000 0.000 0.389 15 F C 2.014 177.898 175.800 0.140 0.000 0.588 15 F CA 0.788 58.841 58.000 0.088 0.000 1.461 15 F CB -2.722 36.257 39.000 -0.036 0.000 1.995 15 F HN 0.689 nan 8.300 nan 0.000 0.282 16 S N -1.318 114.604 115.700 0.369 0.000 2.507 16 S HA -0.078 4.392 4.470 0.000 0.000 0.235 16 S C 1.329 176.038 174.600 0.181 0.000 0.988 16 S CA 1.200 59.563 58.200 0.271 0.000 0.944 16 S CB -0.525 62.837 63.200 0.269 0.000 0.762 16 S HN 0.460 nan 8.310 nan 0.000 0.526 17 Y N 1.290 121.715 120.300 0.208 0.000 2.457 17 Y HA 0.504 5.054 4.550 0.000 0.000 0.263 17 Y C 0.821 176.826 175.900 0.176 0.000 1.164 17 Y CA -0.559 57.667 58.100 0.209 0.000 1.274 17 Y CB -0.000 38.563 38.460 0.173 0.000 1.097 17 Y HN 0.221 nan 8.280 nan 0.000 0.523 18 L N 0.061 121.439 121.223 0.257 0.000 2.416 18 L HA 0.427 4.767 4.340 0.000 0.000 0.263 18 L C -2.049 174.882 176.870 0.101 0.000 1.065 18 L CA -2.272 52.659 54.840 0.153 0.000 0.798 18 L CB 0.509 42.621 42.059 0.088 0.000 1.267 18 L HN -0.173 nan 8.230 nan 0.000 0.467 19 P HA 0.138 nan 4.420 nan 0.000 0.270 19 P C -2.494 174.820 177.300 0.024 0.000 1.223 19 P CA -0.821 62.307 63.100 0.047 0.000 0.785 19 P CB -0.243 31.472 31.700 0.024 0.000 0.923 20 P HA 0.000 nan 4.420 nan 0.000 0.264 20 P C -0.481 176.796 177.300 -0.039 0.000 1.183 20 P CA 0.516 63.620 63.100 0.008 0.000 0.763 20 P CB 0.174 31.890 31.700 0.026 0.000 0.807 21 L N 2.221 123.398 121.223 -0.077 0.000 2.410 21 L HA 0.130 4.470 4.340 0.000 0.000 0.273 21 L C 1.195 178.014 176.870 -0.086 0.000 1.152 21 L CA -0.123 54.635 54.840 -0.136 0.000 0.855 21 L CB 0.210 42.125 42.059 -0.240 0.000 1.129 21 L HN 0.474 nan 8.230 nan 0.000 0.463 22 S N 0.589 116.238 115.700 -0.085 0.000 2.645 22 S HA 0.131 4.601 4.470 0.000 0.000 0.266 22 S C 0.622 175.193 174.600 -0.048 0.000 1.258 22 S CA -0.831 57.337 58.200 -0.054 0.000 0.990 22 S CB 1.292 64.463 63.200 -0.049 0.000 0.967 22 S HN 0.588 nan 8.310 nan 0.000 0.556 23 D N 0.584 120.967 120.400 -0.028 0.000 2.158 23 D HA -0.127 4.513 4.640 0.000 0.000 0.197 23 D C 1.690 177.980 176.300 -0.017 0.000 0.995 23 D CA 1.425 55.416 54.000 -0.015 0.000 0.846 23 D CB -0.234 40.560 40.800 -0.011 0.000 0.941 23 D HN 0.802 nan 8.370 nan 0.000 0.456 24 E N 0.324 120.507 120.200 -0.029 0.000 2.072 24 E HA -0.161 4.189 4.350 0.000 0.000 0.191 24 E C 1.887 178.457 176.600 -0.049 0.000 0.985 24 E CA 0.688 57.070 56.400 -0.030 0.000 0.801 24 E CB 0.133 29.814 29.700 -0.032 0.000 0.750 24 E HN 0.359 nan 8.360 nan 0.000 0.452 25 Q N 0.153 119.902 119.800 -0.085 0.000 2.119 25 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 25 Q C 2.324 178.229 176.000 -0.157 0.000 0.972 25 Q CA 1.178 56.893 55.803 -0.147 0.000 0.847 25 Q CB -0.019 28.595 28.738 -0.207 0.000 0.903 25 Q HN 0.372 nan 8.270 nan 0.000 0.433 26 I N 0.615 121.124 120.570 -0.101 0.000 2.179 26 I HA -0.279 3.891 4.170 0.000 0.000 0.242 26 I C 2.427 178.594 176.117 0.083 0.000 1.088 26 I CA 0.936 62.236 61.300 -0.001 0.000 1.357 26 I CB -0.426 37.633 38.000 0.099 0.000 1.051 26 I HN 0.168 nan 8.210 nan 0.000 0.409 27 A N 0.804 123.650 122.820 0.045 0.000 1.940 27 A HA -0.206 4.114 4.320 0.000 0.000 0.219 27 A C 2.531 180.151 177.584 0.061 0.000 1.176 27 A CA 1.962 54.032 52.037 0.056 0.000 0.631 27 A CB -0.809 18.208 19.000 0.028 0.000 0.814 27 A HN 0.453 nan 8.150 nan 0.000 0.446 28 A N -1.234 121.600 122.820 0.023 0.000 1.933 28 A HA -0.161 4.159 4.320 0.000 0.000 0.218 28 A C 2.101 179.736 177.584 0.084 0.000 1.175 28 A CA 1.597 53.649 52.037 0.025 0.000 0.628 28 A CB -0.391 18.588 19.000 -0.035 0.000 0.814 28 A HN 0.509 nan 8.150 nan 0.000 0.444 29 Q N -0.304 119.553 119.800 0.095 0.000 2.119 29 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 29 Q C 2.296 178.497 176.000 0.335 0.000 0.972 29 Q CA 1.469 57.415 55.803 0.239 0.000 0.847 29 Q CB -0.757 28.145 28.738 0.273 0.000 0.903 29 Q HN 0.494 nan 8.270 nan 0.000 0.433 30 V N 1.965 122.032 119.914 0.255 0.000 2.407 30 V HA -0.220 3.900 4.120 0.000 0.000 0.248 30 V C 1.729 177.920 176.094 0.162 0.000 1.055 30 V CA 1.847 64.267 62.300 0.201 0.000 1.049 30 V CB -0.501 31.407 31.823 0.141 0.000 0.662 30 V HN 0.240 nan 8.190 nan 0.000 0.455 31 D N -0.933 119.554 120.400 0.145 0.000 2.144 31 D HA -0.199 4.441 4.640 0.000 0.000 0.199 31 D C 1.951 178.333 176.300 0.137 0.000 0.984 31 D CA 1.387 55.453 54.000 0.109 0.000 0.834 31 D CB -0.232 40.622 40.800 0.090 0.000 0.955 31 D HN 0.549 nan 8.370 nan 0.000 0.465 32 Y N 1.506 121.846 120.300 0.067 0.000 2.181 32 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 32 Y C 2.190 178.122 175.900 0.054 0.000 1.146 32 Y CA 0.955 59.096 58.100 0.069 0.000 1.164 32 Y CB -0.390 38.166 38.460 0.160 0.000 0.982 32 Y HN -0.083 nan 8.280 nan 0.000 0.515 33 I N -1.351 119.314 120.570 0.157 0.000 2.142 33 I HA -0.308 3.862 4.170 0.000 0.000 0.240 33 I C 2.206 178.285 176.117 -0.064 0.000 1.078 33 I CA 1.434 62.828 61.300 0.158 0.000 1.343 33 I CB -0.652 37.490 38.000 0.237 0.000 1.046 33 I HN 0.013 nan 8.210 nan 0.000 0.405 34 V N 1.083 120.980 119.914 -0.028 0.000 2.427 34 V HA -0.252 3.868 4.120 0.000 0.000 0.248 34 V C 2.686 178.687 176.094 -0.154 0.000 1.051 34 V CA 1.849 64.113 62.300 -0.061 0.000 1.048 34 V CB -1.021 30.797 31.823 -0.007 0.000 0.666 34 V HN 0.493 nan 8.190 nan 0.000 0.456 35 A N 0.144 122.856 122.820 -0.179 0.000 2.019 35 A HA -0.176 4.144 4.320 0.000 0.000 0.219 35 A C 1.888 179.244 177.584 -0.380 0.000 1.164 35 A CA 1.712 53.623 52.037 -0.210 0.000 0.644 35 A CB -0.466 18.453 19.000 -0.134 0.000 0.805 35 A HN 0.605 nan 8.150 nan 0.000 0.449 36 N N -0.837 117.448 118.700 -0.691 0.000 2.270 36 N HA 0.135 4.875 4.740 0.000 0.000 0.198 36 N C 1.007 175.950 175.510 -0.944 0.000 1.117 36 N CA 0.833 53.230 53.050 -1.088 0.000 0.845 36 N CB 0.433 37.524 38.487 -2.326 0.000 0.980 36 N HN 0.576 nan 8.380 nan 0.000 0.486 37 G N 0.672 109.171 108.800 -0.503 0.000 2.179 37 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 37 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 37 G C -0.137 174.719 174.900 -0.073 0.000 1.010 37 G CA -0.047 44.913 45.100 -0.232 0.000 0.736 37 G HN 0.235 nan 8.290 nan 0.000 0.513 38 W N -0.616 120.674 121.300 -0.018 0.000 2.183 38 W HA 0.659 5.319 4.660 0.000 0.000 0.348 38 W C 0.811 177.348 176.519 0.030 0.000 1.257 38 W CA -1.563 55.788 57.345 0.009 0.000 1.324 38 W CB 0.213 29.654 29.460 -0.032 0.000 1.144 38 W HN 0.045 nan 8.180 nan 0.000 0.622 39 I N 4.674 125.434 120.570 0.316 0.000 2.291 39 I HA 0.127 4.297 4.170 0.000 0.000 0.290 39 I C -1.744 174.411 176.117 0.064 0.000 1.050 39 I CA -1.910 59.500 61.300 0.183 0.000 1.245 39 I CB 0.708 38.849 38.000 0.236 0.000 1.405 39 I HN -0.185 nan 8.210 nan 0.000 0.478 40 P HA 0.107 nan 4.420 nan 0.000 0.275 40 P C -0.738 176.522 177.300 -0.067 0.000 1.228 40 P CA -0.248 62.826 63.100 -0.042 0.000 0.786 40 P CB 1.802 33.504 31.700 0.004 0.000 0.927 41 C N 3.209 122.445 119.300 -0.107 0.000 3.171 41 C HA 0.581 5.041 4.460 0.000 0.000 0.336 41 C C -1.324 173.659 174.990 -0.011 0.000 1.198 41 C CA -0.534 58.473 59.018 -0.018 0.000 1.319 41 C CB 0.613 28.389 27.740 0.060 0.000 1.682 41 C HN 0.493 nan 8.230 nan 0.000 0.497 42 L N 3.727 125.025 121.223 0.124 0.000 2.334 42 L HA 0.698 5.038 4.340 0.000 0.000 0.276 42 L C -0.260 176.782 176.870 0.286 0.000 1.014 42 L CA -0.178 54.748 54.840 0.144 0.000 0.815 42 L CB 1.753 43.888 42.059 0.126 0.000 1.268 42 L HN 0.678 nan 8.230 nan 0.000 0.428 43 E N 2.451 122.820 120.200 0.283 0.000 2.317 43 E HA 0.626 4.976 4.350 0.000 0.000 0.270 43 E C -1.566 175.386 176.600 0.587 0.000 0.885 43 E CA -0.653 55.986 56.400 0.398 0.000 0.760 43 E CB 2.889 32.765 29.700 0.293 0.000 1.227 43 E HN 0.350 nan 8.360 nan 0.000 0.434 44 F N -0.435 119.673 119.950 0.264 0.000 2.664 44 F HA 0.929 5.456 4.527 0.000 0.000 0.317 44 F C -1.372 174.200 175.800 -0.380 0.000 1.108 44 F CA -1.219 56.777 58.000 -0.006 0.000 0.957 44 F CB 1.318 40.212 39.000 -0.176 0.000 1.365 44 F HN 0.522 nan 8.300 nan 0.000 0.475 45 A N 0.692 123.129 122.820 -0.639 0.000 2.594 45 A HA 0.562 4.883 4.320 0.000 0.000 0.296 45 A C -1.144 176.208 177.584 -0.386 0.000 1.061 45 A CA -0.754 50.809 52.037 -0.790 0.000 0.689 45 A CB 1.125 19.186 19.000 -1.565 0.000 1.280 45 A HN 1.042 nan 8.150 nan 0.000 0.406 46 E N 1.241 121.314 120.200 -0.212 0.000 2.392 46 E HA 0.368 4.718 4.350 0.000 0.000 0.256 46 E C 0.553 177.150 176.600 -0.005 0.000 1.145 46 E CA 0.043 56.423 56.400 -0.032 0.000 0.929 46 E CB 0.596 30.301 29.700 0.008 0.000 0.998 46 E HN 0.378 nan 8.360 nan 0.000 0.442 47 S N 1.272 117.056 115.700 0.141 0.000 2.380 47 S HA -0.198 4.272 4.470 0.000 0.000 0.229 47 S C 1.082 175.744 174.600 0.104 0.000 1.043 47 S CA 1.730 60.071 58.200 0.235 0.000 1.038 47 S CB -0.390 62.976 63.200 0.277 0.000 0.872 47 S HN 0.562 nan 8.310 nan 0.000 0.456 48 D N 0.705 121.146 120.400 0.069 0.000 2.309 48 D HA -0.024 4.616 4.640 0.000 0.000 0.212 48 D C 1.180 177.491 176.300 0.018 0.000 0.968 48 D CA 0.839 54.873 54.000 0.057 0.000 0.882 48 D CB 0.012 40.840 40.800 0.047 0.000 0.918 48 D HN 0.292 nan 8.370 nan 0.000 0.503 49 K N -0.131 120.234 120.400 -0.059 0.000 2.455 49 K HA 0.352 4.672 4.320 0.000 0.000 0.206 49 K C 1.133 177.615 176.600 -0.196 0.000 1.027 49 K CA -0.125 56.100 56.287 -0.104 0.000 1.113 49 K CB 1.191 33.596 32.500 -0.160 0.000 0.850 49 K HN -0.037 nan 8.250 nan 0.000 0.503 50 A N 0.205 122.882 122.820 -0.238 0.000 1.898 50 A HA 0.039 4.359 4.320 0.000 0.000 0.214 50 A C 0.370 177.792 177.584 -0.271 0.000 1.183 50 A CA 0.922 52.725 52.037 -0.391 0.000 0.622 50 A CB -0.109 18.327 19.000 -0.940 0.000 0.824 50 A HN 0.183 nan 8.150 nan 0.000 0.444 51 Y N -0.855 119.425 120.300 -0.033 0.000 2.457 51 Y HA 0.448 4.998 4.550 0.000 0.000 0.333 51 Y C 0.568 176.444 175.900 -0.039 0.000 1.119 51 Y CA -1.240 56.804 58.100 -0.093 0.000 1.143 51 Y CB 1.129 39.500 38.460 -0.149 0.000 1.230 51 Y HN 0.153 nan 8.280 nan 0.000 0.469 52 V N 0.529 120.489 119.914 0.076 0.000 2.928 52 V HA 0.426 4.546 4.120 0.000 0.000 0.307 52 V C 0.034 176.174 176.094 0.076 0.000 1.105 52 V CA -0.321 61.997 62.300 0.030 0.000 1.223 52 V CB 0.153 31.896 31.823 -0.134 0.000 0.930 52 V HN 0.835 nan 8.190 nan 0.000 0.499 53 S N 1.641 117.413 115.700 0.119 0.000 2.671 53 S HA 0.571 5.041 4.470 0.000 0.000 0.277 53 S C -0.201 174.506 174.600 0.179 0.000 1.165 53 S CA -0.778 57.497 58.200 0.126 0.000 0.822 53 S CB 1.969 65.229 63.200 0.100 0.000 1.150 53 S HN 0.733 nan 8.310 nan 0.000 0.479 54 N N 0.121 118.906 118.700 0.142 0.000 2.200 54 N HA 0.171 4.911 4.740 0.000 0.000 0.224 54 N C 0.358 175.899 175.510 0.053 0.000 1.179 54 N CA 0.100 53.234 53.050 0.140 0.000 0.877 54 N CB 0.400 38.956 38.487 0.116 0.000 1.072 54 N HN 0.612 nan 8.380 nan 0.000 0.519 55 E N 1.232 121.460 120.200 0.047 0.000 2.068 55 E HA -0.173 4.177 4.350 0.000 0.000 0.207 55 E C 1.579 178.118 176.600 -0.101 0.000 1.032 55 E CA 1.798 58.192 56.400 -0.009 0.000 0.839 55 E CB -0.290 29.421 29.700 0.018 0.000 0.758 55 E HN 0.120 nan 8.360 nan 0.000 0.457 56 S N 0.070 115.709 115.700 -0.102 0.000 2.440 56 S HA -0.155 4.315 4.470 0.000 0.000 0.238 56 S C 1.922 175.968 174.600 -0.924 0.000 1.010 56 S CA 0.762 58.762 58.200 -0.334 0.000 0.972 56 S CB -0.322 62.790 63.200 -0.147 0.000 0.774 56 S HN 0.441 nan 8.310 nan 0.000 0.501 57 A N 1.212 123.531 122.820 -0.836 0.000 2.131 57 A HA -0.022 4.298 4.320 0.000 0.000 0.220 57 A C 1.903 179.138 177.584 -0.581 0.000 1.158 57 A CA 0.797 52.233 52.037 -1.002 0.000 0.665 57 A CB -0.683 18.138 19.000 -0.299 0.000 0.795 57 A HN 0.572 nan 8.150 nan 0.000 0.460 58 I N -1.017 119.323 120.570 -0.384 0.000 2.567 58 I HA -0.208 3.963 4.170 0.000 0.000 0.257 58 I C 2.039 178.047 176.117 -0.181 0.000 1.184 58 I CA 1.077 62.255 61.300 -0.203 0.000 1.451 58 I CB -0.054 37.866 38.000 -0.133 0.000 1.089 58 I HN 0.302 nan 8.210 nan 0.000 0.441 59 R N -0.318 120.008 120.500 -0.290 0.000 2.317 59 R HA 0.110 4.450 4.340 0.000 0.000 0.208 59 R C -0.176 176.188 176.300 0.107 0.000 0.914 59 R CA -0.106 55.932 56.100 -0.104 0.000 1.060 59 R CB 0.129 30.380 30.300 -0.082 0.000 1.015 59 R HN 0.115 nan 8.270 nan 0.000 0.498 60 F N -0.167 119.722 119.950 -0.101 0.000 2.380 60 F HA 0.453 4.980 4.527 0.000 0.000 0.321 60 F C 1.496 177.252 175.800 -0.073 0.000 1.103 60 F CA -1.662 56.273 58.000 -0.109 0.000 1.067 60 F CB 0.035 38.942 39.000 -0.156 0.000 1.265 60 F HN -0.096 nan 8.300 nan 0.000 0.517 61 G N -0.337 108.544 108.800 0.135 0.000 2.714 61 G HA2 0.236 4.196 3.960 0.000 0.000 0.197 61 G HA3 0.236 4.196 3.960 0.000 0.000 0.197 61 G C -0.465 174.464 174.900 0.048 0.000 1.449 61 G CA -0.498 44.633 45.100 0.051 0.000 1.065 61 G HN 0.454 nan 8.290 nan 0.000 0.575 62 S N 0.639 116.344 115.700 0.007 0.000 3.324 62 S HA 0.256 4.726 4.470 0.000 0.000 0.229 62 S C 0.623 175.205 174.600 -0.029 0.000 1.417 62 S CA -0.187 58.015 58.200 0.004 0.000 1.211 62 S CB -0.122 63.077 63.200 -0.002 0.000 1.157 62 S HN 0.877 nan 8.310 nan 0.000 0.491 63 V N -1.171 118.705 119.914 -0.063 0.000 2.909 63 V HA 0.289 4.409 4.120 0.000 0.000 0.362 63 V C 1.171 177.167 176.094 -0.163 0.000 1.356 63 V CA -0.108 62.102 62.300 -0.150 0.000 1.195 63 V CB -0.267 31.395 31.823 -0.269 0.000 1.256 63 V HN 0.506 nan 8.190 nan 0.000 0.567 64 S N -1.242 114.459 115.700 0.001 0.000 2.561 64 S HA 0.039 4.509 4.470 0.000 0.000 0.225 64 S C 0.896 175.499 174.600 0.007 0.000 0.977 64 S CA 0.276 58.537 58.200 0.102 0.000 0.926 64 S CB -0.964 62.343 63.200 0.178 0.000 0.769 64 S HN 0.629 nan 8.310 nan 0.000 0.533 65 C N 2.542 121.825 119.300 -0.030 0.000 2.419 65 C HA 0.158 4.618 4.460 0.000 0.000 0.398 65 C C 1.465 176.404 174.990 -0.085 0.000 1.498 65 C CA -0.050 58.940 59.018 -0.047 0.000 1.494 65 C CB -1.993 25.730 27.740 -0.028 0.000 2.485 65 C HN 0.811 nan 8.230 nan 0.000 0.608 66 L N 2.327 123.454 121.223 -0.161 0.000 3.843 66 L HA -0.240 4.100 4.340 0.000 0.000 0.411 66 L C -0.274 176.404 176.870 -0.321 0.000 1.205 66 L CA 0.429 55.150 54.840 -0.197 0.000 0.945 66 L CB -1.545 40.502 42.059 -0.020 0.000 1.929 66 L HN 0.840 nan 8.230 nan 0.000 0.934 67 Y N 0.143 120.075 120.300 -0.612 0.000 2.341 67 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 67 Y C -0.510 175.012 175.900 -0.629 0.000 0.965 67 Y CA -0.760 57.117 58.100 -0.370 0.000 1.108 67 Y CB 1.039 39.462 38.460 -0.062 0.000 1.180 67 Y HN 0.032 nan 8.280 nan 0.000 0.458 68 Y N 3.257 123.209 120.300 -0.580 0.000 2.513 68 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 68 Y C -0.576 175.057 175.900 -0.444 0.000 1.055 68 Y CA -1.471 56.456 58.100 -0.289 0.000 1.020 68 Y CB 1.474 39.848 38.460 -0.143 0.000 1.301 68 Y HN 0.536 nan 8.280 nan 0.000 0.453 69 D N 1.789 122.195 120.400 0.010 0.000 2.312 69 D HA 0.187 4.827 4.640 0.000 0.000 0.248 69 D C -0.033 176.308 176.300 0.068 0.000 1.086 69 D CA 0.171 54.194 54.000 0.038 0.000 0.948 69 D CB 0.829 41.711 40.800 0.137 0.000 1.162 69 D HN 0.693 nan 8.370 nan 0.000 0.446 70 N N 0.192 118.950 118.700 0.097 0.000 2.925 70 N HA -0.186 4.554 4.740 0.000 0.000 0.244 70 N C 0.934 176.551 175.510 0.178 0.000 1.000 70 N CA 0.582 53.725 53.050 0.155 0.000 0.895 70 N CB -0.810 37.758 38.487 0.135 0.000 1.119 70 N HN 0.462 nan 8.380 nan 0.000 0.569 71 R N -0.717 119.799 120.500 0.027 0.000 2.093 71 R HA 0.036 4.376 4.340 0.000 0.000 0.224 71 R C 0.085 176.340 176.300 -0.076 0.000 1.101 71 R CA 0.856 56.886 56.100 -0.117 0.000 0.979 71 R CB -0.034 30.111 30.300 -0.260 0.000 0.877 71 R HN 0.168 nan 8.270 nan 0.000 0.441 72 Y N -0.359 119.988 120.300 0.078 0.000 2.377 72 Y HA -0.002 4.548 4.550 0.000 0.000 0.330 72 Y C 0.250 176.324 175.900 0.290 0.000 1.108 72 Y CA -0.444 57.721 58.100 0.107 0.000 1.308 72 Y CB 0.364 38.862 38.460 0.063 0.000 1.216 72 Y HN -0.032 nan 8.280 nan 0.000 0.518 73 W N 0.496 121.850 121.300 0.091 0.000 2.941 73 W HA 0.497 5.157 4.660 0.000 0.000 0.352 73 W C -0.425 176.001 176.519 -0.155 0.000 1.368 73 W CA -1.303 56.004 57.345 -0.064 0.000 1.232 73 W CB 0.566 29.983 29.460 -0.072 0.000 1.586 73 W HN 0.156 nan 8.180 nan 0.000 0.649 74 T N 2.451 116.875 114.554 -0.217 0.000 2.845 74 T HA 0.322 4.672 4.350 0.000 0.000 0.288 74 T C 0.024 174.542 174.700 -0.303 0.000 0.980 74 T CA -0.551 61.281 62.100 -0.447 0.000 1.071 74 T CB 0.569 68.852 68.868 -0.974 0.000 0.941 74 T HN 0.241 nan 8.240 nan 0.000 0.487 75 M N 4.271 123.851 119.600 -0.034 0.000 2.200 75 M HA 0.203 4.683 4.480 0.000 0.000 0.355 75 M C -0.516 176.006 176.300 0.371 0.000 1.283 75 M CA -0.483 54.919 55.300 0.169 0.000 1.124 75 M CB 0.541 33.213 32.600 0.119 0.000 1.625 75 M HN 0.710 nan 8.290 nan 0.000 0.463 76 W N 8.695 130.186 121.300 0.319 0.000 2.387 76 W HA 0.210 4.870 4.660 0.000 0.000 0.310 76 W C -0.148 176.472 176.519 0.168 0.000 1.181 76 W CA -0.215 57.319 57.345 0.315 0.000 1.333 76 W CB 0.505 30.095 29.460 0.217 0.000 1.286 76 W HN 0.918 nan 8.180 nan 0.000 0.455 77 K N 1.968 122.131 120.400 -0.395 0.000 1.795 77 K HA -0.307 4.013 4.320 0.000 0.000 0.138 77 K C -0.354 176.198 176.600 -0.081 0.000 1.027 77 K CA 1.606 57.693 56.287 -0.334 0.000 0.303 77 K CB -1.372 30.853 32.500 -0.459 0.000 0.699 77 K HN 0.544 nan 8.250 nan 0.000 0.789 78 L N 0.599 121.800 121.223 -0.035 0.000 2.409 78 L HA 0.471 4.811 4.340 0.000 0.000 0.255 78 L C -2.530 174.311 176.870 -0.047 0.000 1.027 78 L CA -2.237 52.607 54.840 0.006 0.000 0.834 78 L CB 2.008 44.093 42.059 0.044 0.000 1.426 78 L HN 0.290 nan 8.230 nan 0.000 0.411 79 P HA 0.141 nan 4.420 nan 0.000 0.269 79 P C -0.654 176.324 177.300 -0.536 0.000 1.209 79 P CA 0.145 63.025 63.100 -0.367 0.000 0.776 79 P CB 0.357 31.676 31.700 -0.635 0.000 0.876 80 M N 2.736 122.161 119.600 -0.292 0.000 3.586 80 M HA 0.204 4.684 4.480 0.000 0.000 0.225 80 M C -0.474 175.768 176.300 -0.097 0.000 1.428 80 M CA -0.190 55.027 55.300 -0.138 0.000 1.613 80 M CB -0.864 31.725 32.600 -0.018 0.000 1.063 80 M HN 0.180 nan 8.290 nan 0.000 0.593 81 F N 1.032 121.039 119.950 0.095 0.000 2.607 81 F HA 0.242 4.769 4.527 0.000 0.000 0.374 81 F C 1.638 177.476 175.800 0.064 0.000 1.104 81 F CA 1.102 59.151 58.000 0.082 0.000 1.296 81 F CB -0.100 38.938 39.000 0.063 0.000 1.085 81 F HN 0.782 nan 8.300 nan 0.000 0.584 82 G N 1.028 109.974 108.800 0.245 0.000 2.184 82 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 82 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 82 G C 0.346 175.305 174.900 0.098 0.000 0.975 82 G CA -0.177 45.010 45.100 0.145 0.000 0.642 82 G HN 0.975 nan 8.290 nan 0.000 0.536 83 C N 1.619 120.975 119.300 0.093 0.000 2.633 83 C HA 0.577 5.037 4.460 0.000 0.000 0.415 83 C C 1.777 176.795 174.990 0.048 0.000 1.393 83 C CA 0.653 59.709 59.018 0.063 0.000 1.700 83 C CB -0.463 27.309 27.740 0.054 0.000 2.541 83 C HN 0.641 nan 8.230 nan 0.000 0.603 84 R N 2.412 122.934 120.500 0.036 0.000 2.566 84 R HA 0.321 4.661 4.340 0.000 0.000 0.388 84 R C -0.707 175.604 176.300 0.019 0.000 0.989 84 R CA -0.371 55.741 56.100 0.020 0.000 1.164 84 R CB 0.056 30.366 30.300 0.016 0.000 1.459 84 R HN 0.607 nan 8.270 nan 0.000 0.553 85 D N 2.266 122.683 120.400 0.027 0.000 2.462 85 D HA 0.212 4.852 4.640 0.000 0.000 0.245 85 D C -1.611 174.709 176.300 0.033 0.000 1.122 85 D CA -2.491 51.525 54.000 0.027 0.000 0.864 85 D CB 2.049 42.865 40.800 0.028 0.000 1.098 85 D HN -0.126 nan 8.370 nan 0.000 0.541 86 P HA -0.164 nan 4.420 nan 0.000 0.219 86 P C 1.596 178.919 177.300 0.039 0.000 1.146 86 P CA 0.709 63.834 63.100 0.042 0.000 0.808 86 P CB 0.279 32.005 31.700 0.044 0.000 0.779 87 M N -0.316 119.303 119.600 0.033 0.000 2.213 87 M HA -0.123 4.357 4.480 0.000 0.000 0.263 87 M C 2.205 178.525 176.300 0.033 0.000 1.062 87 M CA 1.551 56.868 55.300 0.029 0.000 1.105 87 M CB -1.557 31.058 32.600 0.024 0.000 1.385 87 M HN 0.114 nan 8.290 nan 0.000 0.417 88 Q N -0.521 119.301 119.800 0.038 0.000 2.167 88 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 88 Q C 2.228 178.258 176.000 0.051 0.000 0.970 88 Q CA 1.157 56.987 55.803 0.045 0.000 0.855 88 Q CB -0.073 28.694 28.738 0.048 0.000 0.911 88 Q HN 0.349 nan 8.270 nan 0.000 0.438 89 V N 0.989 120.930 119.914 0.045 0.000 2.323 89 V HA -0.233 3.887 4.120 0.000 0.000 0.244 89 V C 2.154 178.265 176.094 0.028 0.000 1.041 89 V CA 1.398 63.723 62.300 0.042 0.000 1.025 89 V CB -0.500 31.347 31.823 0.041 0.000 0.656 89 V HN 0.353 nan 8.190 nan 0.000 0.451 90 L N 0.013 121.253 121.223 0.028 0.000 2.079 90 L HA -0.223 4.117 4.340 0.000 0.000 0.210 90 L C 2.717 179.589 176.870 0.004 0.000 1.081 90 L CA 2.053 56.903 54.840 0.016 0.000 0.752 90 L CB -0.672 41.400 42.059 0.021 0.000 0.896 90 L HN 0.324 nan 8.230 nan 0.000 0.433 91 R N 0.235 120.746 120.500 0.018 0.000 2.096 91 R HA -0.163 4.177 4.340 0.000 0.000 0.235 91 R C 2.108 178.422 176.300 0.024 0.000 1.127 91 R CA 1.249 57.362 56.100 0.022 0.000 0.968 91 R CB 0.003 30.327 30.300 0.040 0.000 0.861 91 R HN 0.226 nan 8.270 nan 0.000 0.440 92 E N 0.482 120.707 120.200 0.042 0.000 2.216 92 E HA -0.087 4.263 4.350 0.000 0.000 0.192 92 E C 1.970 178.479 176.600 -0.153 0.000 0.988 92 E CA 0.806 57.240 56.400 0.058 0.000 0.834 92 E CB -0.033 29.774 29.700 0.178 0.000 0.772 92 E HN 0.492 nan 8.360 nan 0.000 0.479 93 I N 0.335 120.830 120.570 -0.125 0.000 2.252 93 I HA -0.227 3.943 4.170 0.000 0.000 0.245 93 I C 2.268 178.258 176.117 -0.212 0.000 1.102 93 I CA 0.674 61.864 61.300 -0.182 0.000 1.385 93 I CB -0.198 37.745 38.000 -0.094 0.000 1.064 93 I HN -0.061 nan 8.210 nan 0.000 0.414 94 V N 1.049 120.880 119.914 -0.137 0.000 2.295 94 V HA -0.283 3.837 4.120 0.000 0.000 0.246 94 V C 2.727 178.720 176.094 -0.169 0.000 1.049 94 V CA 2.012 64.239 62.300 -0.123 0.000 1.024 94 V CB -1.002 30.784 31.823 -0.063 0.000 0.648 94 V HN 0.483 nan 8.190 nan 0.000 0.447 95 A N -0.972 121.755 122.820 -0.155 0.000 1.877 95 A HA -0.292 4.028 4.320 0.000 0.000 0.216 95 A C 2.443 179.733 177.584 -0.491 0.000 1.186 95 A CA 2.169 54.130 52.037 -0.126 0.000 0.620 95 A CB -1.238 17.848 19.000 0.143 0.000 0.822 95 A HN 0.609 nan 8.150 nan 0.000 0.443 96 C N -0.105 118.559 119.300 -1.060 0.000 2.442 96 C HA -0.131 4.329 4.460 0.000 0.000 0.279 96 C C 3.256 177.799 174.990 -0.745 0.000 1.237 96 C CA 2.521 60.505 59.018 -1.723 0.000 1.722 96 C CB -1.478 25.273 27.740 -1.648 0.000 2.056 96 C HN 0.753 nan 8.230 nan 0.000 0.469 97 T N -0.821 113.451 114.554 -0.469 0.000 2.803 97 T HA -0.265 4.085 4.350 0.000 0.000 0.269 97 T C 1.881 176.456 174.700 -0.209 0.000 1.052 97 T CA 2.015 63.955 62.100 -0.267 0.000 1.136 97 T CB -0.582 68.167 68.868 -0.199 0.000 0.864 97 T HN 0.770 nan 8.240 nan 0.000 0.467 98 K N 1.296 121.565 120.400 -0.219 0.000 2.103 98 K HA 0.196 4.516 4.320 0.000 0.000 0.204 98 K C 2.569 179.058 176.600 -0.185 0.000 1.052 98 K CA 0.891 57.083 56.287 -0.160 0.000 0.945 98 K CB -0.482 31.947 32.500 -0.119 0.000 0.722 98 K HN 0.408 nan 8.250 nan 0.000 0.443 99 A N 0.253 122.932 122.820 -0.236 0.000 1.968 99 A HA 0.023 4.343 4.320 0.000 0.000 0.217 99 A C 0.388 177.572 177.584 -0.666 0.000 1.169 99 A CA 0.746 52.577 52.037 -0.343 0.000 0.638 99 A CB -0.039 18.888 19.000 -0.122 0.000 0.812 99 A HN 0.276 nan 8.150 nan 0.000 0.446 100 F N -0.442 119.368 119.950 -0.234 0.000 2.660 100 F HA 0.311 4.838 4.527 0.000 0.000 0.352 100 F C -1.747 173.951 175.800 -0.171 0.000 1.257 100 F CA -1.803 56.084 58.000 -0.189 0.000 1.200 100 F CB 1.627 40.462 39.000 -0.275 0.000 1.473 100 F HN 0.059 nan 8.300 nan 0.000 0.561 101 P HA -0.101 nan 4.420 nan 0.000 0.226 101 P C 0.215 177.485 177.300 -0.050 0.000 1.153 101 P CA 1.305 64.368 63.100 -0.062 0.000 0.777 101 P CB 0.494 32.151 31.700 -0.072 0.000 0.794 102 D N -0.624 119.773 120.400 -0.006 0.000 2.424 102 D HA 0.291 4.931 4.640 0.000 0.000 0.220 102 D C 0.697 176.984 176.300 -0.020 0.000 1.150 102 D CA -0.030 53.959 54.000 -0.019 0.000 0.831 102 D CB 0.769 41.578 40.800 0.015 0.000 0.981 102 D HN 0.144 nan 8.370 nan 0.000 0.500 103 A N 0.007 122.825 122.820 -0.003 0.000 2.299 103 A HA 0.578 4.898 4.320 0.000 0.000 0.332 103 A C -0.948 176.561 177.584 -0.124 0.000 1.131 103 A CA -0.526 51.511 52.037 -0.000 0.000 0.844 103 A CB 0.946 20.014 19.000 0.112 0.000 1.251 103 A HN -0.018 nan 8.150 nan 0.000 0.486 104 Y N -0.183 119.999 120.300 -0.195 0.000 2.304 104 Y HA 0.470 5.020 4.550 0.000 0.000 0.328 104 Y C 0.174 176.020 175.900 -0.090 0.000 1.123 104 Y CA 0.251 58.219 58.100 -0.221 0.000 1.218 104 Y CB 1.523 39.777 38.460 -0.343 0.000 1.207 104 Y HN 0.325 nan 8.280 nan 0.000 0.495 105 V N 4.635 124.641 119.914 0.154 0.000 2.686 105 V HA 0.585 4.705 4.120 0.000 0.000 0.306 105 V C -0.771 175.432 176.094 0.181 0.000 1.065 105 V CA -1.161 61.267 62.300 0.213 0.000 0.894 105 V CB 1.999 33.830 31.823 0.013 0.000 1.004 105 V HN 0.786 nan 8.190 nan 0.000 0.424 106 R N 3.666 124.289 120.500 0.206 0.000 2.750 106 R HA 0.859 5.199 4.340 0.000 0.000 0.281 106 R C -1.665 174.540 176.300 -0.158 0.000 0.972 106 R CA -0.893 55.180 56.100 -0.046 0.000 0.912 106 R CB 2.278 32.473 30.300 -0.175 0.000 1.187 106 R HN 0.524 nan 8.270 nan 0.000 0.464 107 L N 3.206 124.199 121.223 -0.383 0.000 2.282 107 L HA 0.541 4.881 4.340 0.000 0.000 0.288 107 L C -0.589 175.981 176.870 -0.501 0.000 1.033 107 L CA -0.417 54.154 54.840 -0.448 0.000 0.807 107 L CB 1.709 43.388 42.059 -0.632 0.000 1.209 107 L HN 0.680 nan 8.230 nan 0.000 0.423 108 V N 2.109 121.797 119.914 -0.377 0.000 3.158 108 V HA 1.077 5.197 4.120 0.000 0.000 0.311 108 V C -0.697 175.117 176.094 -0.466 0.000 1.181 108 V CA -0.239 61.800 62.300 -0.435 0.000 1.054 108 V CB 1.434 32.959 31.823 -0.497 0.000 1.085 108 V HN 1.187 nan 8.190 nan 0.000 0.446 109 A N 1.070 123.560 122.820 -0.551 0.000 2.520 109 A HA 0.906 5.226 4.320 0.000 0.000 0.298 109 A C -1.539 175.707 177.584 -0.564 0.000 1.051 109 A CA -0.406 51.367 52.037 -0.440 0.000 0.690 109 A CB 1.431 20.371 19.000 -0.099 0.000 1.281 109 A HN 0.863 nan 8.150 nan 0.000 0.402 110 F N 1.025 120.952 119.950 -0.039 0.000 2.492 110 F HA 0.533 5.060 4.527 0.000 0.000 0.327 110 F C 0.238 176.025 175.800 -0.020 0.000 1.079 110 F CA -0.658 57.310 58.000 -0.053 0.000 0.967 110 F CB 1.865 40.874 39.000 0.015 0.000 1.169 110 F HN 0.540 nan 8.300 nan 0.000 0.472 111 D N 1.979 122.452 120.400 0.122 0.000 2.381 111 D HA 0.090 4.730 4.640 0.000 0.000 0.235 111 D C 0.358 176.752 176.300 0.157 0.000 1.068 111 D CA -0.281 53.789 54.000 0.118 0.000 0.832 111 D CB 0.884 41.637 40.800 -0.078 0.000 1.101 111 D HN 0.658 nan 8.370 nan 0.000 0.515 112 N N 3.240 122.055 118.700 0.191 0.000 2.467 112 N HA -0.122 4.618 4.740 0.000 0.000 0.184 112 N C 0.707 176.272 175.510 0.091 0.000 1.106 112 N CA 0.402 53.530 53.050 0.130 0.000 0.892 112 N CB 0.335 38.903 38.487 0.135 0.000 0.969 112 N HN 0.366 nan 8.380 nan 0.000 0.454 113 Q N 1.143 121.007 119.800 0.106 0.000 2.089 113 Q HA 0.124 4.464 4.340 0.000 0.000 0.195 113 Q C 1.318 177.353 176.000 0.058 0.000 0.963 113 Q CA 1.040 56.891 55.803 0.080 0.000 0.834 113 Q CB -0.001 28.796 28.738 0.099 0.000 0.906 113 Q HN 0.503 nan 8.270 nan 0.000 0.452 114 K N 0.820 121.255 120.400 0.057 0.000 2.393 114 K HA 0.032 4.353 4.320 0.000 0.000 0.193 114 K C -0.016 176.599 176.600 0.024 0.000 1.026 114 K CA -0.127 56.180 56.287 0.033 0.000 1.064 114 K CB 0.331 32.842 32.500 0.020 0.000 0.833 114 K HN 0.194 nan 8.250 nan 0.000 0.521 115 Q N 1.316 121.138 119.800 0.036 0.000 2.443 115 Q HA -0.199 4.141 4.340 0.000 0.000 0.362 115 Q C -1.526 174.489 176.000 0.025 0.000 1.423 115 Q CA 0.154 55.974 55.803 0.028 0.000 1.037 115 Q CB -0.868 27.875 28.738 0.009 0.000 1.208 115 Q HN 0.123 nan 8.270 nan 0.000 0.334 116 V N 1.593 121.538 119.914 0.052 0.000 3.236 116 V HA 0.292 4.412 4.120 0.000 0.000 0.287 116 V C -1.313 174.851 176.094 0.116 0.000 1.491 116 V CA -0.419 61.919 62.300 0.062 0.000 1.037 116 V CB 2.204 34.027 31.823 -0.000 0.000 1.160 116 V HN 0.561 nan 8.190 nan 0.000 0.453 117 Q N 2.147 122.034 119.800 0.145 0.000 2.313 117 Q HA 0.299 4.639 4.340 0.000 0.000 0.266 117 Q C 0.412 176.304 176.000 -0.180 0.000 0.989 117 Q CA 0.191 56.002 55.803 0.012 0.000 0.890 117 Q CB 1.069 29.783 28.738 -0.039 0.000 1.200 117 Q HN 0.742 nan 8.270 nan 0.000 0.396 118 I N 1.444 121.803 120.570 -0.352 0.000 4.057 118 I HA 0.252 4.422 4.170 0.000 0.000 0.334 118 I C -0.017 175.872 176.117 -0.380 0.000 1.308 118 I CA 0.039 61.048 61.300 -0.485 0.000 1.125 118 I CB -0.007 37.378 38.000 -1.025 0.000 1.034 118 I HN 0.642 nan 8.210 nan 0.000 0.401 119 M N -0.701 118.725 119.600 -0.289 0.000 2.895 119 M HA 0.874 5.354 4.480 0.000 0.000 0.271 119 M C -0.796 175.402 176.300 -0.170 0.000 1.174 119 M CA -0.420 54.793 55.300 -0.145 0.000 0.816 119 M CB 1.701 34.320 32.600 0.032 0.000 1.647 119 M HN 0.031 nan 8.290 nan 0.000 0.506 120 G N 1.308 110.057 108.800 -0.085 0.000 2.429 120 G HA2 0.587 4.547 3.960 0.000 0.000 0.300 120 G HA3 0.587 4.547 3.960 0.000 0.000 0.300 120 G C -1.971 172.929 174.900 -0.001 0.000 1.598 120 G CA -0.488 44.501 45.100 -0.185 0.000 0.863 120 G HN 1.761 nan 8.290 nan 0.000 0.614 121 F N -0.266 119.669 119.950 -0.025 0.000 2.719 121 F HA 0.766 5.293 4.527 0.000 0.000 0.309 121 F C -1.209 174.600 175.800 0.013 0.000 1.138 121 F CA -1.586 56.440 58.000 0.044 0.000 0.943 121 F CB 1.228 40.372 39.000 0.240 0.000 1.304 121 F HN 0.587 nan 8.300 nan 0.000 0.445 122 L N 2.484 123.835 121.223 0.212 0.000 2.426 122 L HA 0.518 4.858 4.340 0.000 0.000 0.271 122 L C 0.591 177.534 176.870 0.120 0.000 1.169 122 L CA 0.185 55.036 54.840 0.020 0.000 0.836 122 L CB 1.614 43.566 42.059 -0.179 0.000 1.112 122 L HN 0.804 nan 8.230 nan 0.000 0.465 123 V N 0.684 120.604 119.914 0.011 0.000 3.502 123 V HA 0.403 4.523 4.120 0.000 0.000 0.288 123 V C 0.064 176.121 176.094 -0.061 0.000 1.461 123 V CA -0.040 62.278 62.300 0.030 0.000 1.029 123 V CB -0.329 31.499 31.823 0.009 0.000 0.843 123 V HN 0.842 nan 8.190 nan 0.000 0.438 124 Q N 1.682 121.411 119.800 -0.119 0.000 2.403 124 Q HA 0.541 4.881 4.340 0.000 0.000 0.267 124 Q C -1.449 174.359 176.000 -0.321 0.000 0.991 124 Q CA -0.652 55.036 55.803 -0.191 0.000 0.906 124 Q CB 2.688 31.329 28.738 -0.161 0.000 1.422 124 Q HN 0.718 nan 8.270 nan 0.000 0.400 125 R N 2.477 122.709 120.500 -0.447 0.000 2.686 125 R HA 0.684 5.024 4.340 0.000 0.000 0.283 125 R C -2.725 173.217 176.300 -0.596 0.000 0.978 125 R CA -1.755 53.869 56.100 -0.793 0.000 0.897 125 R CB 1.785 31.649 30.300 -0.726 0.000 1.192 125 R HN 0.326 nan 8.270 nan 0.000 0.457 126 P HA -0.026 nan 4.420 nan 0.000 0.266 126 P C -0.399 176.811 177.300 -0.149 0.000 1.195 126 P CA -0.141 62.772 63.100 -0.312 0.000 0.768 126 P CB 0.972 32.522 31.700 -0.249 0.000 0.838 127 K N 1.240 121.600 120.400 -0.065 0.000 2.209 127 K HA -0.088 4.232 4.320 0.000 0.000 0.204 127 K C 1.990 178.634 176.600 0.072 0.000 1.048 127 K CA 1.774 58.073 56.287 0.019 0.000 0.940 127 K CB -0.151 32.355 32.500 0.010 0.000 0.729 127 K HN 0.572 nan 8.250 nan 0.000 0.451 128 S N 0.462 116.192 115.700 0.050 0.000 2.481 128 S HA 0.045 4.515 4.470 0.000 0.000 0.231 128 S C 0.927 175.608 174.600 0.135 0.000 0.996 128 S CA 0.141 58.388 58.200 0.077 0.000 0.942 128 S CB -0.157 63.078 63.200 0.058 0.000 0.768 128 S HN 0.223 nan 8.310 nan 0.000 0.520 129 A N 2.035 124.963 122.820 0.180 0.000 2.567 129 A HA 0.343 4.663 4.320 0.000 0.000 0.240 129 A C 0.988 178.803 177.584 0.385 0.000 1.053 129 A CA -0.184 52.045 52.037 0.321 0.000 0.755 129 A CB 0.110 19.318 19.000 0.347 0.000 0.978 129 A HN 0.396 nan 8.150 nan 0.000 0.507 130 R N 1.523 122.192 120.500 0.281 0.000 2.566 130 R HA 0.066 4.406 4.340 0.000 0.000 0.388 130 R C -0.523 175.830 176.300 0.088 0.000 0.989 130 R CA 0.369 56.531 56.100 0.104 0.000 1.164 130 R CB 0.429 30.757 30.300 0.048 0.000 1.459 130 R HN 0.885 nan 8.270 nan 0.000 0.553 131 D N -0.214 120.351 120.400 0.275 0.000 2.358 131 D HA -0.009 4.631 4.640 0.000 0.000 0.224 131 D C 0.434 176.905 176.300 0.284 0.000 1.123 131 D CA -0.274 53.855 54.000 0.216 0.000 0.833 131 D CB 0.031 40.962 40.800 0.219 0.000 0.946 131 D HN 0.175 nan 8.370 nan 0.000 0.505 132 W N -0.298 121.049 121.300 0.079 0.000 2.975 132 W HA 0.661 5.321 4.660 0.000 0.000 0.342 132 W C -0.919 175.602 176.519 0.004 0.000 1.168 132 W CA -0.979 56.404 57.345 0.064 0.000 1.141 132 W CB 0.487 30.033 29.460 0.143 0.000 1.445 132 W HN -0.371 nan 8.180 nan 0.000 0.560 133 Q N 2.373 122.157 119.800 -0.027 0.000 2.342 133 Q HA 0.441 4.781 4.340 0.000 0.000 0.267 133 Q C -2.174 173.773 176.000 -0.088 0.000 1.038 133 Q CA -1.997 53.661 55.803 -0.241 0.000 0.832 133 Q CB 2.558 31.167 28.738 -0.215 0.000 1.323 133 Q HN 0.189 nan 8.270 nan 0.000 0.448 134 P HA 0.075 nan 4.420 nan 0.000 0.274 134 P C 0.108 177.408 177.300 -0.001 0.000 1.231 134 P CA 0.093 63.194 63.100 0.001 0.000 0.790 134 P CB 0.797 32.450 31.700 -0.078 0.000 0.951 135 A N 3.424 126.279 122.820 0.058 0.000 1.929 135 A HA -0.278 4.042 4.320 0.000 0.000 0.221 135 A C 1.806 179.385 177.584 -0.010 0.000 1.211 135 A CA 2.422 54.481 52.037 0.036 0.000 0.657 135 A CB -1.569 17.470 19.000 0.065 0.000 0.827 135 A HN 0.788 nan 8.150 nan 0.000 0.462 136 N N -1.463 117.226 118.700 -0.018 0.000 2.550 136 N HA -0.084 4.656 4.740 0.000 0.000 0.186 136 N C 0.660 176.125 175.510 -0.076 0.000 1.110 136 N CA 0.962 53.992 53.050 -0.032 0.000 0.912 136 N CB -0.065 38.407 38.487 -0.024 0.000 0.968 136 N HN 0.370 nan 8.380 nan 0.000 0.448 137 K N 0.473 120.802 120.400 -0.119 0.000 2.374 137 K HA 0.223 4.543 4.320 0.000 0.000 0.202 137 K C 1.380 177.823 176.600 -0.261 0.000 1.040 137 K CA -0.195 55.992 56.287 -0.167 0.000 1.085 137 K CB 0.548 32.942 32.500 -0.176 0.000 0.873 137 K HN 0.212 nan 8.250 nan 0.000 0.539 138 R N 1.133 121.432 120.500 -0.335 0.000 2.189 138 R HA -0.033 4.307 4.340 0.000 0.000 0.223 138 R C 0.848 176.633 176.300 -0.858 0.000 1.092 138 R CA 0.865 56.550 56.100 -0.691 0.000 0.989 138 R CB 0.080 29.890 30.300 -0.816 0.000 0.876 138 R HN 0.097 nan 8.270 nan 0.000 0.457 139 S N -0.782 114.671 115.700 -0.412 0.000 2.569 139 S HA 0.616 5.086 4.470 0.000 0.000 0.280 139 S C -0.297 174.245 174.600 -0.098 0.000 1.111 139 S CA -0.957 57.130 58.200 -0.189 0.000 0.887 139 S CB 2.231 65.472 63.200 0.068 0.000 1.095 139 S HN -0.010 nan 8.310 nan 0.000 0.476 140 V N 0.000 119.884 119.914 -0.050 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 140 V CB 0.000 31.791 31.823 -0.053 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556