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 3dtq_1_A DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFHGKWY QVGRAGNAAL XXXXXPQKMT DATA SEQUENCE AQIYELKEDK SYNVTAVRFR KKKcDYATMT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSYLVRVVS TNYNQHAMVF FKKVSQNREY FSITLLGRTK ELASELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcIDG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.613 174.600 0.022 0.000 1.055 3 S CA 0.000 58.214 58.200 0.023 0.000 1.107 3 S CB 0.000 63.211 63.200 0.019 0.000 0.593 4 T N 1.759 116.328 114.554 0.025 0.000 2.853 4 T HA 0.749 5.099 4.350 0.000 0.000 0.311 4 T C -1.642 173.075 174.700 0.029 0.000 1.307 4 T CA -0.143 61.970 62.100 0.022 0.000 1.019 4 T CB 1.994 70.872 68.868 0.017 0.000 1.264 4 T HN 0.654 nan 8.240 nan 0.000 0.497 5 S N 0.783 116.497 115.700 0.023 0.000 2.622 5 S HA 0.611 5.081 4.470 0.000 0.000 0.275 5 S C -2.715 171.892 174.600 0.011 0.000 1.112 5 S CA -1.127 57.090 58.200 0.029 0.000 0.837 5 S CB 1.768 64.999 63.200 0.050 0.000 1.082 5 S HN 0.897 nan 8.310 nan 0.000 0.456 6 D N 1.297 121.707 120.400 0.017 0.000 2.575 6 D HA 0.500 5.140 4.640 0.000 0.000 0.250 6 D C -0.784 175.520 176.300 0.008 0.000 1.279 6 D CA -0.411 53.592 54.000 0.005 0.000 0.925 6 D CB 0.834 41.640 40.800 0.011 0.000 1.261 6 D HN 0.564 nan 8.370 nan 0.000 0.567 7 L N 1.154 122.366 121.223 -0.019 0.000 2.330 7 L HA 0.533 4.873 4.340 0.000 0.000 0.271 7 L C 0.682 177.550 176.870 -0.004 0.000 1.013 7 L CA -1.341 53.489 54.840 -0.018 0.000 0.816 7 L CB 2.120 44.132 42.059 -0.078 0.000 1.287 7 L HN 0.262 nan 8.230 nan 0.000 0.435 8 I N 2.577 123.150 120.570 0.005 0.000 2.533 8 I HA 0.106 4.276 4.170 0.000 0.000 0.284 8 I C -1.912 174.293 176.117 0.148 0.000 1.109 8 I CA -1.508 59.818 61.300 0.045 0.000 1.412 8 I CB 0.637 38.644 38.000 0.012 0.000 1.396 8 I HN 0.267 nan 8.210 nan 0.000 0.543 9 P HA -0.045 nan 4.420 nan 0.000 0.263 9 P C -0.498 176.785 177.300 -0.027 0.000 1.175 9 P CA -0.029 63.081 63.100 0.017 0.000 0.761 9 P CB 0.461 32.140 31.700 -0.035 0.000 0.794 10 A N 5.590 128.359 122.820 -0.084 0.000 2.407 10 A HA 0.417 4.737 4.320 0.000 0.000 0.248 10 A C -1.803 175.510 177.584 -0.452 0.000 1.082 10 A CA -0.946 50.846 52.037 -0.408 0.000 0.785 10 A CB -0.890 18.043 19.000 -0.111 0.000 1.020 10 A HN 0.443 nan 8.150 nan 0.000 0.489 11 P HA 0.330 nan 4.420 nan 0.000 0.276 11 P C -2.764 174.358 177.300 -0.295 0.000 1.252 11 P CA -1.351 61.492 63.100 -0.428 0.000 0.802 11 P CB 0.160 31.554 31.700 -0.510 0.000 1.035 12 P HA 0.107 nan 4.420 nan 0.000 0.276 12 P C 0.981 178.148 177.300 -0.221 0.000 1.230 12 P CA -0.382 62.611 63.100 -0.177 0.000 0.776 12 P CB 0.762 32.380 31.700 -0.137 0.000 0.888 13 L N 3.152 124.259 121.223 -0.193 0.000 2.189 13 L HA -0.214 4.126 4.340 0.000 0.000 0.214 13 L C 2.647 179.393 176.870 -0.206 0.000 1.097 13 L CA 2.314 57.016 54.840 -0.230 0.000 0.764 13 L CB -1.726 40.248 42.059 -0.142 0.000 0.900 13 L HN 0.508 nan 8.230 nan 0.000 0.436 14 S N -1.280 114.329 115.700 -0.152 0.000 2.419 14 S HA -0.222 4.248 4.470 0.000 0.000 0.235 14 S C 1.807 176.333 174.600 -0.125 0.000 1.019 14 S CA 0.969 59.098 58.200 -0.119 0.000 0.982 14 S CB -0.437 62.708 63.200 -0.092 0.000 0.789 14 S HN 0.479 nan 8.310 nan 0.000 0.490 15 K N 0.733 121.034 120.400 -0.165 0.000 2.487 15 K HA 0.228 4.548 4.320 0.000 0.000 0.192 15 K C -0.648 175.859 176.600 -0.155 0.000 1.027 15 K CA 0.066 56.260 56.287 -0.154 0.000 1.054 15 K CB 0.340 32.722 32.500 -0.196 0.000 0.824 15 K HN 0.249 nan 8.250 nan 0.000 0.510 16 V N 3.308 123.096 119.914 -0.211 0.000 2.304 16 V HA 0.191 4.312 4.120 0.000 0.000 0.278 16 V C -2.310 173.722 176.094 -0.103 0.000 1.018 16 V CA -2.139 60.047 62.300 -0.190 0.000 0.814 16 V CB 0.961 32.416 31.823 -0.614 0.000 1.021 16 V HN 0.017 nan 8.190 nan 0.000 0.440 17 P HA 0.183 nan 4.420 nan 0.000 0.271 17 P C -0.820 176.426 177.300 -0.089 0.000 1.238 17 P CA -0.240 62.825 63.100 -0.059 0.000 0.794 17 P CB 0.617 32.274 31.700 -0.071 0.000 0.959 18 L N 0.934 122.108 121.223 -0.082 0.000 2.385 18 L HA 0.407 4.747 4.340 0.000 0.000 0.273 18 L C -0.645 176.190 176.870 -0.058 0.000 0.990 18 L CA -0.932 53.855 54.840 -0.089 0.000 0.821 18 L CB 1.896 43.902 42.059 -0.088 0.000 1.279 18 L HN 0.139 nan 8.230 nan 0.000 0.412 19 Q N 3.407 123.176 119.800 -0.051 0.000 2.255 19 Q HA 0.165 4.506 4.340 0.000 0.000 0.280 19 Q C -0.821 175.225 176.000 0.075 0.000 1.068 19 Q CA 0.401 56.214 55.803 0.016 0.000 0.911 19 Q CB 0.540 29.317 28.738 0.065 0.000 1.157 19 Q HN 0.519 nan 8.270 nan 0.000 0.380 20 Q N 3.197 123.036 119.800 0.066 0.000 2.394 20 Q HA 0.116 4.457 4.340 0.000 0.000 0.248 20 Q C -0.032 176.048 176.000 0.134 0.000 0.992 20 Q CA 0.057 55.907 55.803 0.078 0.000 0.888 20 Q CB 0.485 29.253 28.738 0.049 0.000 1.257 20 Q HN 0.850 nan 8.270 nan 0.000 0.462 21 N N 0.654 119.428 118.700 0.124 0.000 2.707 21 N HA -0.257 4.483 4.740 0.000 0.000 0.253 21 N C -0.444 175.191 175.510 0.208 0.000 0.998 21 N CA 0.529 53.660 53.050 0.135 0.000 0.751 21 N CB -1.704 36.840 38.487 0.096 0.000 0.920 21 N HN 0.527 nan 8.380 nan 0.000 0.539 22 F N 1.438 121.454 119.950 0.110 0.000 2.623 22 F HA -0.052 4.476 4.527 0.001 0.000 0.383 22 F C 0.750 176.673 175.800 0.205 0.000 1.077 22 F CA 0.353 58.467 58.000 0.190 0.000 1.268 22 F CB 0.565 39.623 39.000 0.097 0.000 1.053 22 F HN 0.030 nan 8.300 nan 0.000 0.571 23 Q N 6.194 125.691 119.800 -0.504 0.000 2.431 23 Q HA 0.099 4.440 4.340 0.000 0.000 0.249 23 Q C 0.684 176.300 176.000 -0.640 0.000 1.025 23 Q CA -0.395 55.120 55.803 -0.480 0.000 0.835 23 Q CB 1.088 29.498 28.738 -0.546 0.000 1.207 23 Q HN 0.797 nan 8.270 nan 0.000 0.490 24 D N 2.042 122.303 120.400 -0.233 0.000 2.178 24 D HA -0.220 4.420 4.640 0.000 0.000 0.201 24 D C 0.994 177.474 176.300 0.300 0.000 0.980 24 D CA 1.284 55.430 54.000 0.244 0.000 0.842 24 D CB -0.006 41.061 40.800 0.445 0.000 0.948 24 D HN 0.428 nan 8.370 nan 0.000 0.472 25 N N 1.165 119.929 118.700 0.107 0.000 2.142 25 N HA -0.224 4.516 4.740 0.000 0.000 0.186 25 N C 1.684 177.306 175.510 0.186 0.000 1.023 25 N CA 1.102 54.223 53.050 0.119 0.000 0.852 25 N CB -0.794 37.697 38.487 0.007 0.000 0.998 25 N HN 0.359 nan 8.380 nan 0.000 0.424 26 Q N -0.856 118.956 119.800 0.019 0.000 2.364 26 Q HA 0.034 4.374 4.340 0.000 0.000 0.207 26 Q C 1.110 177.257 176.000 0.246 0.000 0.970 26 Q CA 0.564 56.365 55.803 -0.004 0.000 0.888 26 Q CB -0.211 28.261 28.738 -0.443 0.000 0.951 26 Q HN 0.395 nan 8.270 nan 0.000 0.469 27 F N 1.387 121.489 119.950 0.252 0.000 2.743 27 F HA -0.036 4.491 4.527 0.000 0.000 0.297 27 F C 1.359 177.400 175.800 0.402 0.000 1.131 27 F CA -0.245 58.025 58.000 0.451 0.000 1.426 27 F CB 0.235 39.494 39.000 0.431 0.000 1.116 27 F HN 0.113 nan 8.300 nan 0.000 0.583 28 H N 0.352 119.647 119.070 0.375 0.000 2.822 28 H HA 0.433 4.990 4.556 0.000 0.000 0.373 28 H C 0.605 175.964 175.328 0.052 0.000 1.223 28 H CA 0.917 57.152 56.048 0.312 0.000 1.436 28 H CB 0.393 30.325 29.762 0.283 0.000 1.439 28 H HN 0.377 nan 8.280 nan 0.000 0.618 29 G N 1.287 109.828 108.800 -0.433 0.000 2.526 29 G HA2 -0.163 3.797 3.960 0.000 0.000 0.250 29 G HA3 -0.163 3.797 3.960 0.000 0.000 0.250 29 G C -0.859 173.835 174.900 -0.343 0.000 1.289 29 G CA -0.103 44.654 45.100 -0.571 0.000 0.947 29 G HN 0.898 nan 8.290 nan 0.000 0.517 30 K N -0.656 119.473 120.400 -0.452 0.000 2.144 30 K HA 0.572 4.892 4.320 0.000 0.000 0.270 30 K C -1.145 175.053 176.600 -0.669 0.000 1.005 30 K CA -0.608 55.434 56.287 -0.409 0.000 0.932 30 K CB 0.762 33.013 32.500 -0.416 0.000 1.021 30 K HN 0.498 nan 8.250 nan 0.000 0.462 31 W N 2.392 123.485 121.300 -0.346 0.000 3.129 31 W HA 0.302 4.962 4.660 0.000 0.000 0.333 31 W C -1.239 175.111 176.519 -0.282 0.000 1.141 31 W CA -0.693 56.477 57.345 -0.292 0.000 1.224 31 W CB 1.112 30.442 29.460 -0.216 0.000 1.393 31 W HN 0.423 nan 8.180 nan 0.000 0.499 32 Y N 1.349 121.786 120.300 0.228 0.000 2.334 32 Y HA 0.265 4.815 4.550 0.000 0.000 0.328 32 Y C 0.574 176.554 175.900 0.133 0.000 1.130 32 Y CA -0.867 57.314 58.100 0.135 0.000 1.163 32 Y CB 1.352 39.861 38.460 0.081 0.000 1.207 32 Y HN 0.254 nan 8.280 nan 0.000 0.471 33 Q N 3.054 123.000 119.800 0.243 0.000 2.472 33 Q HA 0.188 4.528 4.340 0.000 0.000 0.227 33 Q C 0.708 176.763 176.000 0.091 0.000 1.156 33 Q CA -0.264 55.612 55.803 0.122 0.000 0.924 33 Q CB 0.635 29.419 28.738 0.076 0.000 1.354 33 Q HN 0.892 nan 8.270 nan 0.000 0.525 34 V N 0.663 120.621 119.914 0.073 0.000 2.878 34 V HA 0.364 4.484 4.120 0.000 0.000 0.250 34 V C 0.576 176.664 176.094 -0.010 0.000 1.075 34 V CA 1.020 63.370 62.300 0.085 0.000 1.096 34 V CB 0.410 32.311 31.823 0.130 0.000 0.724 34 V HN 0.486 nan 8.190 nan 0.000 0.467 35 G N 0.214 108.847 108.800 -0.279 0.000 2.662 35 G HA2 0.690 4.650 3.960 0.000 0.000 0.302 35 G HA3 0.690 4.650 3.960 0.000 0.000 0.302 35 G C -1.286 173.322 174.900 -0.486 0.000 1.389 35 G CA -0.941 43.750 45.100 -0.682 0.000 0.998 35 G HN 0.413 nan 8.290 nan 0.000 0.502 36 R N 1.019 121.423 120.500 -0.161 0.000 2.533 36 R HA 0.689 5.029 4.340 0.000 0.000 0.288 36 R C -1.194 175.212 176.300 0.178 0.000 1.039 36 R CA -0.544 55.596 56.100 0.066 0.000 0.909 36 R CB 1.796 32.084 30.300 -0.020 0.000 1.195 36 R HN 0.843 nan 8.270 nan 0.000 0.438 37 A N 2.221 125.187 122.820 0.243 0.000 2.449 37 A HA 0.894 5.214 4.320 0.000 0.000 0.302 37 A C -1.013 176.567 177.584 -0.007 0.000 1.048 37 A CA -0.441 51.649 52.037 0.089 0.000 0.708 37 A CB 2.102 21.103 19.000 0.002 0.000 1.274 37 A HN 0.863 nan 8.150 nan 0.000 0.410 38 G N 0.282 109.034 108.800 -0.081 0.000 2.601 38 G HA2 0.436 4.396 3.960 0.000 0.000 0.291 38 G HA3 0.436 4.396 3.960 0.000 0.000 0.291 38 G C -0.136 174.625 174.900 -0.232 0.000 1.456 38 G CA -0.029 44.913 45.100 -0.263 0.000 0.804 38 G HN 0.955 nan 8.290 nan 0.000 0.499 39 N N -0.152 118.232 118.700 -0.525 0.000 2.461 39 N HA 0.218 4.958 4.740 0.000 0.000 0.188 39 N C 1.045 176.569 175.510 0.024 0.000 1.134 39 N CA 0.613 53.468 53.050 -0.324 0.000 0.878 39 N CB -0.005 38.282 38.487 -0.334 0.000 0.972 39 N HN 0.799 nan 8.380 nan 0.000 0.456 40 A N 0.791 123.651 122.820 0.067 0.000 2.433 40 A HA 0.501 4.821 4.320 0.000 0.000 0.250 40 A C 0.590 178.263 177.584 0.148 0.000 1.113 40 A CA 0.054 52.181 52.037 0.150 0.000 0.794 40 A CB -0.548 18.456 19.000 0.007 0.000 1.067 40 A HN 0.528 nan 8.150 nan 0.000 0.510 41 A N 0.285 123.166 122.820 0.102 0.000 2.566 41 A HA 0.408 4.728 4.320 0.000 0.000 0.245 41 A C 0.778 178.342 177.584 -0.032 0.000 1.056 41 A CA 0.145 52.216 52.037 0.057 0.000 0.757 41 A CB -1.187 17.836 19.000 0.039 0.000 0.979 41 A HN 1.118 nan 8.150 nan 0.000 0.508 49 Q N 1.368 121.179 119.800 0.017 0.000 2.289 49 Q HA 0.210 4.550 4.340 0.000 0.000 0.273 49 Q C -0.032 175.989 176.000 0.035 0.000 1.029 49 Q CA 0.256 56.069 55.803 0.016 0.000 0.896 49 Q CB 1.052 29.796 28.738 0.009 0.000 1.182 49 Q HN 0.158 nan 8.270 nan 0.000 0.385 50 K N 2.252 122.676 120.400 0.040 0.000 2.144 50 K HA 0.225 4.545 4.320 0.000 0.000 0.270 50 K C 0.012 176.651 176.600 0.065 0.000 1.005 50 K CA -0.387 55.939 56.287 0.066 0.000 0.932 50 K CB 0.902 33.464 32.500 0.103 0.000 1.021 50 K HN 0.533 nan 8.250 nan 0.000 0.462 51 M N 2.305 121.948 119.600 0.070 0.000 2.250 51 M HA -0.030 4.451 4.480 0.000 0.000 0.337 51 M C -0.048 176.310 176.300 0.097 0.000 1.161 51 M CA 0.768 56.116 55.300 0.080 0.000 1.088 51 M CB 0.465 33.108 32.600 0.072 0.000 1.639 51 M HN 0.812 nan 8.290 nan 0.000 0.447 52 T N 2.109 116.725 114.554 0.103 0.000 2.930 52 T HA 0.906 5.256 4.350 0.000 0.000 0.290 52 T C -0.831 173.948 174.700 0.132 0.000 1.052 52 T CA -0.836 61.317 62.100 0.088 0.000 1.017 52 T CB 1.775 70.665 68.868 0.036 0.000 1.137 52 T HN 0.854 nan 8.240 nan 0.000 0.511 53 A N 0.673 123.540 122.820 0.077 0.000 2.423 53 A HA 0.802 5.122 4.320 0.000 0.000 0.304 53 A C -0.857 176.738 177.584 0.020 0.000 1.104 53 A CA -0.909 51.147 52.037 0.032 0.000 0.757 53 A CB 1.719 20.672 19.000 -0.079 0.000 1.313 53 A HN 0.835 nan 8.150 nan 0.000 0.423 54 Q N 0.496 120.330 119.800 0.056 0.000 2.290 54 Q HA 0.505 4.845 4.340 0.000 0.000 0.269 54 Q C -1.719 174.373 176.000 0.153 0.000 1.016 54 Q CA -0.467 55.392 55.803 0.092 0.000 0.754 54 Q CB 1.834 30.689 28.738 0.195 0.000 1.247 54 Q HN 0.621 nan 8.270 nan 0.000 0.451 55 I N 3.121 123.717 120.570 0.044 0.000 2.315 55 I HA 0.246 4.416 4.170 0.000 0.000 0.291 55 I C -0.877 175.274 176.117 0.058 0.000 1.006 55 I CA -0.167 61.177 61.300 0.073 0.000 1.265 55 I CB 0.442 38.453 38.000 0.018 0.000 1.387 55 I HN 0.471 nan 8.210 nan 0.000 0.475 56 Y N 4.764 125.078 120.300 0.022 0.000 2.328 56 Y HA 0.510 5.060 4.550 0.001 0.000 0.337 56 Y C 0.341 176.387 175.900 0.244 0.000 1.008 56 Y CA -0.496 57.644 58.100 0.067 0.000 1.129 56 Y CB 1.213 39.670 38.460 -0.005 0.000 1.185 56 Y HN 0.469 nan 8.280 nan 0.000 0.476 57 E N 3.984 124.444 120.200 0.433 0.000 2.224 57 E HA 0.292 4.642 4.350 0.000 0.000 0.265 57 E C -1.241 175.603 176.600 0.407 0.000 0.878 57 E CA -0.801 55.833 56.400 0.391 0.000 0.759 57 E CB 2.501 32.324 29.700 0.204 0.000 1.164 57 E HN 0.530 nan 8.360 nan 0.000 0.414 58 L N 3.996 125.400 121.223 0.302 0.000 2.315 58 L HA 0.230 4.570 4.340 0.000 0.000 0.283 58 L C 0.219 177.111 176.870 0.037 0.000 1.089 58 L CA 0.015 54.899 54.840 0.073 0.000 0.833 58 L CB 0.342 42.422 42.059 0.035 0.000 1.170 58 L HN 0.336 nan 8.230 nan 0.000 0.442 59 K N 2.931 123.341 120.400 0.017 0.000 2.120 59 K HA 0.107 4.427 4.320 0.000 0.000 0.245 59 K C 0.798 177.402 176.600 0.006 0.000 1.024 59 K CA -0.553 55.748 56.287 0.023 0.000 0.906 59 K CB 0.902 33.423 32.500 0.035 0.000 1.051 59 K HN 0.518 nan 8.250 nan 0.000 0.491 60 E N 1.087 121.293 120.200 0.010 0.000 2.118 60 E HA -0.216 4.135 4.350 0.000 0.000 0.195 60 E C 0.847 177.453 176.600 0.010 0.000 0.992 60 E CA 1.687 58.091 56.400 0.006 0.000 0.804 60 E CB -0.050 29.654 29.700 0.007 0.000 0.741 60 E HN 0.579 nan 8.360 nan 0.000 0.458 61 D N 0.036 120.447 120.400 0.018 0.000 2.332 61 D HA -0.095 4.545 4.640 0.000 0.000 0.244 61 D C 0.057 176.374 176.300 0.027 0.000 1.136 61 D CA 0.190 54.205 54.000 0.025 0.000 0.884 61 D CB 0.065 40.886 40.800 0.035 0.000 0.906 61 D HN -0.156 nan 8.370 nan 0.000 0.520 62 K N -0.717 119.688 120.400 0.008 0.000 3.130 62 K HA -0.175 4.146 4.320 0.000 0.000 0.282 62 K C 0.011 176.603 176.600 -0.013 0.000 1.145 62 K CA 1.064 57.343 56.287 -0.013 0.000 0.831 62 K CB -2.829 29.682 32.500 0.017 0.000 1.226 62 K HN 0.619 nan 8.250 nan 0.000 0.478 63 S N -0.938 114.776 115.700 0.024 0.000 2.690 63 S HA 0.683 5.153 4.470 0.000 0.000 0.291 63 S C -0.072 174.562 174.600 0.056 0.000 1.138 63 S CA -0.832 57.440 58.200 0.120 0.000 1.013 63 S CB 1.404 64.703 63.200 0.166 0.000 1.053 63 S HN 0.153 nan 8.310 nan 0.000 0.539 64 Y N 0.757 121.192 120.300 0.227 0.000 2.387 64 Y HA 0.450 5.000 4.550 0.000 0.000 0.330 64 Y C 0.718 176.601 175.900 -0.029 0.000 1.133 64 Y CA -0.767 57.400 58.100 0.111 0.000 1.152 64 Y CB 1.226 39.733 38.460 0.078 0.000 1.215 64 Y HN 0.624 nan 8.280 nan 0.000 0.466 65 N N 2.140 120.923 118.700 0.138 0.000 2.501 65 N HA 0.293 5.033 4.740 0.000 0.000 0.245 65 N C -1.615 173.798 175.510 -0.162 0.000 0.974 65 N CA -0.129 52.913 53.050 -0.013 0.000 0.941 65 N CB 1.183 39.686 38.487 0.027 0.000 1.122 65 N HN 0.328 nan 8.380 nan 0.000 0.507 66 V N 2.565 122.235 119.914 -0.405 0.000 2.394 66 V HA 0.412 4.532 4.120 0.000 0.000 0.282 66 V C 0.316 176.198 176.094 -0.352 0.000 1.031 66 V CA -0.422 61.505 62.300 -0.622 0.000 0.881 66 V CB 1.596 32.663 31.823 -1.260 0.000 0.982 66 V HN 0.473 nan 8.190 nan 0.000 0.451 67 T N 4.592 119.010 114.554 -0.227 0.000 2.786 67 T HA 0.655 5.005 4.350 0.000 0.000 0.283 67 T C 0.092 174.760 174.700 -0.053 0.000 0.992 67 T CA -0.237 61.814 62.100 -0.082 0.000 0.954 67 T CB 1.450 70.325 68.868 0.012 0.000 0.934 67 T HN 0.884 nan 8.240 nan 0.000 0.440 68 A N 2.755 125.550 122.820 -0.040 0.000 2.310 68 A HA 0.781 5.101 4.320 0.000 0.000 0.299 68 A C -0.243 177.315 177.584 -0.043 0.000 1.147 68 A CA -0.656 51.357 52.037 -0.040 0.000 0.818 68 A CB 0.807 19.777 19.000 -0.049 0.000 1.096 68 A HN 0.751 nan 8.150 nan 0.000 0.495 69 V N 4.264 124.127 119.914 -0.084 0.000 2.569 69 V HA 0.795 4.915 4.120 0.000 0.000 0.301 69 V C -0.590 175.415 176.094 -0.149 0.000 1.044 69 V CA -0.594 61.569 62.300 -0.228 0.000 0.874 69 V CB 1.454 33.144 31.823 -0.223 0.000 1.002 69 V HN 1.197 nan 8.190 nan 0.000 0.424 70 R N 4.688 125.086 120.500 -0.170 0.000 2.808 70 R HA 0.576 4.916 4.340 0.000 0.000 0.272 70 R C -1.563 174.750 176.300 0.021 0.000 0.995 70 R CA -0.883 55.189 56.100 -0.045 0.000 0.917 70 R CB 2.019 32.297 30.300 -0.036 0.000 1.217 70 R HN 0.621 nan 8.270 nan 0.000 0.471 71 F N 2.588 122.485 119.950 -0.090 0.000 2.335 71 F HA 0.427 4.954 4.527 0.001 0.000 0.365 71 F C -0.336 175.432 175.800 -0.054 0.000 1.122 71 F CA -0.741 57.217 58.000 -0.071 0.000 1.151 71 F CB 0.606 39.580 39.000 -0.042 0.000 1.282 71 F HN 0.468 nan 8.300 nan 0.000 0.513 72 R N 5.799 126.151 120.500 -0.247 0.000 2.621 72 R HA 0.312 4.653 4.340 0.000 0.000 0.292 72 R C -0.324 175.776 176.300 -0.334 0.000 0.969 72 R CA -0.632 55.281 56.100 -0.311 0.000 0.887 72 R CB 1.237 31.444 30.300 -0.154 0.000 1.180 72 R HN 0.731 nan 8.270 nan 0.000 0.450 73 K N 3.687 123.879 120.400 -0.348 0.000 3.148 73 K HA -0.255 4.066 4.320 0.000 0.000 0.267 73 K C -0.575 175.877 176.600 -0.247 0.000 0.996 73 K CA 1.363 57.503 56.287 -0.245 0.000 0.737 73 K CB -0.907 31.512 32.500 -0.135 0.000 1.308 73 K HN 0.890 nan 8.250 nan 0.000 0.470 74 K N -2.401 117.721 120.400 -0.463 0.000 3.472 74 K HA -0.254 4.067 4.320 0.000 0.000 0.315 74 K C -0.254 176.433 176.600 0.145 0.000 1.320 74 K CA 1.730 57.920 56.287 -0.161 0.000 0.962 74 K CB -0.726 31.771 32.500 -0.006 0.000 1.251 74 K HN 0.426 nan 8.250 nan 0.000 0.443 75 K N -0.174 120.253 120.400 0.044 0.000 2.444 75 K HA 0.466 4.787 4.320 0.000 0.000 0.252 75 K C -0.690 176.023 176.600 0.189 0.000 0.993 75 K CA -0.881 55.498 56.287 0.153 0.000 0.847 75 K CB 2.217 34.756 32.500 0.065 0.000 1.340 75 K HN 0.008 nan 8.250 nan 0.000 0.446 76 c N 1.574 120.264 118.600 0.150 0.000 2.303 76 c HA 0.251 4.821 4.570 0.000 0.000 0.341 76 c C -0.121 173.916 174.090 -0.090 0.000 1.244 76 c CA -0.670 55.661 56.329 0.002 0.000 1.765 76 c CB -0.385 42.117 42.510 -0.014 0.000 2.379 76 c HN 0.585 nan 8.230 nan 0.000 0.530 77 D N 1.996 122.279 120.400 -0.196 0.000 2.280 77 D HA 0.413 5.053 4.640 0.000 0.000 0.236 77 D C -1.088 175.062 176.300 -0.249 0.000 1.082 77 D CA -0.094 53.838 54.000 -0.114 0.000 0.834 77 D CB 0.497 41.252 40.800 -0.074 0.000 1.100 77 D HN 0.509 nan 8.370 nan 0.000 0.486 78 Y N 1.048 121.349 120.300 0.000 0.000 2.468 78 Y HA 0.676 5.226 4.550 0.000 0.000 0.342 78 Y C 0.289 176.174 175.900 -0.024 0.000 1.021 78 Y CA -1.097 56.996 58.100 -0.012 0.000 1.079 78 Y CB 2.261 40.713 38.460 -0.014 0.000 1.226 78 Y HN 0.423 nan 8.280 nan 0.000 0.460 79 A N 1.287 124.178 122.820 0.119 0.000 2.408 79 A HA 0.713 5.033 4.320 0.000 0.000 0.295 79 A C -1.121 176.474 177.584 0.018 0.000 1.040 79 A CA -0.684 51.381 52.037 0.046 0.000 0.707 79 A CB 0.920 19.928 19.000 0.013 0.000 1.235 79 A HN 0.617 nan 8.150 nan 0.000 0.418 80 T N 3.941 118.497 114.554 0.002 0.000 2.770 80 T HA 0.596 4.946 4.350 0.000 0.000 0.283 80 T C 0.050 174.735 174.700 -0.024 0.000 0.988 80 T CA -0.109 61.970 62.100 -0.034 0.000 0.957 80 T CB 0.613 69.464 68.868 -0.029 0.000 0.930 80 T HN 0.633 nan 8.240 nan 0.000 0.443 81 M N 1.670 121.218 119.600 -0.086 0.000 2.762 81 M HA 0.510 4.991 4.480 0.000 0.000 0.306 81 M C -0.220 176.018 176.300 -0.103 0.000 1.223 81 M CA -0.855 54.425 55.300 -0.032 0.000 0.896 81 M CB 2.126 34.687 32.600 -0.065 0.000 1.684 81 M HN 0.360 nan 8.290 nan 0.000 0.491 82 T N 1.636 116.211 114.554 0.035 0.000 2.815 82 T HA 0.524 4.875 4.350 0.000 0.000 0.289 82 T C -0.920 173.983 174.700 0.337 0.000 1.000 82 T CA -0.374 61.785 62.100 0.098 0.000 0.958 82 T CB 0.356 69.297 68.868 0.121 0.000 0.944 82 T HN 0.335 nan 8.240 nan 0.000 0.442 83 F N 2.607 122.632 119.950 0.125 0.000 2.411 83 F HA 0.439 4.966 4.527 0.000 0.000 0.355 83 F C 0.339 176.350 175.800 0.352 0.000 1.117 83 F CA -1.079 57.045 58.000 0.206 0.000 1.139 83 F CB 1.183 40.218 39.000 0.057 0.000 1.120 83 F HN 0.137 nan 8.300 nan 0.000 0.493 84 V N 5.586 125.815 119.914 0.526 0.000 2.394 84 V HA 0.222 4.342 4.120 0.000 0.000 0.282 84 V C -2.158 174.162 176.094 0.376 0.000 1.031 84 V CA -2.334 60.198 62.300 0.386 0.000 0.881 84 V CB 1.402 33.357 31.823 0.220 0.000 0.982 84 V HN 0.521 nan 8.190 nan 0.000 0.451 85 P HA 0.090 nan 4.420 nan 0.000 0.262 85 P C 0.455 177.675 177.300 -0.133 0.000 1.182 85 P CA 0.702 63.742 63.100 -0.099 0.000 0.761 85 P CB 0.560 32.244 31.700 -0.027 0.000 0.795 86 G N 1.518 110.144 108.800 -0.290 0.000 2.714 86 G HA2 0.183 4.144 3.960 0.000 0.000 0.197 86 G HA3 0.183 4.144 3.960 0.000 0.000 0.197 86 G C 1.239 176.052 174.900 -0.146 0.000 1.449 86 G CA 0.134 45.132 45.100 -0.169 0.000 1.065 86 G HN 0.433 nan 8.290 nan 0.000 0.575 87 S N -1.090 114.538 115.700 -0.119 0.000 2.419 87 S HA -0.024 4.446 4.470 0.000 0.000 0.233 87 S C 0.845 175.384 174.600 -0.102 0.000 1.016 87 S CA 1.579 59.725 58.200 -0.091 0.000 0.974 87 S CB -0.437 62.720 63.200 -0.072 0.000 0.786 87 S HN 0.834 nan 8.310 nan 0.000 0.492 88 Q N -0.515 119.196 119.800 -0.148 0.000 2.391 88 Q HA 0.548 4.888 4.340 0.000 0.000 0.279 88 Q C -3.535 172.339 176.000 -0.210 0.000 1.028 88 Q CA -2.603 53.119 55.803 -0.135 0.000 0.836 88 Q CB 0.760 29.436 28.738 -0.102 0.000 1.414 88 Q HN -0.069 nan 8.270 nan 0.000 0.397 89 P HA 0.002 nan 4.420 nan 0.000 0.261 89 P C 0.630 177.748 177.300 -0.303 0.000 1.165 89 P CA 2.273 65.306 63.100 -0.112 0.000 0.759 89 P CB 0.196 31.953 31.700 0.095 0.000 0.772 90 G N 1.498 109.840 108.800 -0.763 0.000 2.175 90 G HA2 -0.231 3.729 3.960 0.000 0.000 0.244 90 G HA3 -0.231 3.729 3.960 0.000 0.000 0.244 90 G C 0.023 174.477 174.900 -0.744 0.000 0.982 90 G CA -0.103 44.235 45.100 -1.269 0.000 0.641 90 G HN 0.611 nan 8.290 nan 0.000 0.527 91 E N -0.537 119.165 120.200 -0.829 0.000 2.212 91 E HA 0.754 5.104 4.350 0.000 0.000 0.268 91 E C -0.878 175.202 176.600 -0.866 0.000 0.902 91 E CA -0.925 55.141 56.400 -0.556 0.000 0.779 91 E CB 1.088 30.584 29.700 -0.340 0.000 1.172 91 E HN 0.094 nan 8.360 nan 0.000 0.409 92 F N 0.383 120.231 119.950 -0.169 0.000 2.643 92 F HA 0.448 4.975 4.527 0.000 0.000 0.314 92 F C 0.138 175.883 175.800 -0.091 0.000 1.096 92 F CA -0.732 57.208 58.000 -0.100 0.000 0.953 92 F CB 2.269 41.213 39.000 -0.093 0.000 1.345 92 F HN 0.262 nan 8.300 nan 0.000 0.468 93 T N 1.065 115.739 114.554 0.200 0.000 2.916 93 T HA 0.637 4.987 4.350 0.000 0.000 0.292 93 T C -1.684 173.131 174.700 0.191 0.000 1.055 93 T CA -0.569 61.627 62.100 0.160 0.000 1.009 93 T CB 1.253 70.185 68.868 0.108 0.000 1.118 93 T HN 0.523 nan 8.240 nan 0.000 0.497 94 L N 3.343 124.651 121.223 0.142 0.000 2.331 94 L HA 0.674 5.014 4.340 0.000 0.000 0.278 94 L C 0.841 177.740 176.870 0.049 0.000 1.106 94 L CA 0.305 55.154 54.840 0.015 0.000 0.824 94 L CB 0.464 42.310 42.059 -0.356 0.000 1.142 94 L HN 0.798 nan 8.230 nan 0.000 0.443 95 G N 2.571 111.433 108.800 0.104 0.000 2.507 95 G HA2 0.155 4.115 3.960 0.000 0.000 0.271 95 G HA3 0.155 4.115 3.960 0.000 0.000 0.271 95 G C 0.157 175.132 174.900 0.124 0.000 1.189 95 G CA -0.355 44.815 45.100 0.117 0.000 0.859 95 G HN 0.936 nan 8.290 nan 0.000 0.542 96 N N -0.575 118.199 118.700 0.123 0.000 2.689 96 N HA -0.209 4.531 4.740 0.000 0.000 0.263 96 N C 1.078 176.723 175.510 0.224 0.000 0.987 96 N CA 0.715 53.853 53.050 0.147 0.000 0.782 96 N CB -0.832 37.740 38.487 0.142 0.000 0.903 96 N HN 0.548 nan 8.380 nan 0.000 0.547 97 I N 0.082 120.741 120.570 0.147 0.000 2.493 97 I HA -0.200 3.970 4.170 0.000 0.000 0.254 97 I C 1.748 178.000 176.117 0.225 0.000 1.160 97 I CA 0.997 62.382 61.300 0.141 0.000 1.445 97 I CB -0.010 38.018 38.000 0.046 0.000 1.086 97 I HN 0.308 nan 8.210 nan 0.000 0.433 98 K N 0.404 120.897 120.400 0.154 0.000 2.442 98 K HA -0.096 4.225 4.320 0.000 0.000 0.198 98 K C 1.875 178.541 176.600 0.109 0.000 1.042 98 K CA 1.325 57.683 56.287 0.118 0.000 0.958 98 K CB -0.084 32.461 32.500 0.075 0.000 0.766 98 K HN 0.468 nan 8.250 nan 0.000 0.474 99 S N -0.464 115.312 115.700 0.127 0.000 2.593 99 S HA -0.016 4.454 4.470 0.000 0.000 0.217 99 S C 0.163 174.690 174.600 -0.122 0.000 0.966 99 S CA -0.251 57.937 58.200 -0.020 0.000 0.914 99 S CB -0.129 63.009 63.200 -0.103 0.000 0.776 99 S HN 0.101 nan 8.310 nan 0.000 0.523 100 Y N 2.614 122.914 120.300 0.000 0.000 2.491 100 Y HA 0.505 5.056 4.550 0.000 0.000 0.334 100 Y C -2.651 173.258 175.900 0.014 0.000 0.969 100 Y CA -2.963 55.136 58.100 -0.001 0.000 1.241 100 Y CB 0.344 38.798 38.460 -0.011 0.000 1.105 100 Y HN 0.111 nan 8.280 nan 0.000 0.503 101 P HA 0.036 nan 4.420 nan 0.000 0.258 101 P C 0.819 178.177 177.300 0.095 0.000 1.172 101 P CA 1.267 64.413 63.100 0.076 0.000 0.762 101 P CB 0.453 32.176 31.700 0.038 0.000 0.764 102 G N 2.209 111.061 108.800 0.087 0.000 2.160 102 G HA2 -0.249 3.711 3.960 0.000 0.000 0.251 102 G HA3 -0.249 3.711 3.960 0.000 0.000 0.251 102 G C -0.314 174.651 174.900 0.108 0.000 1.008 102 G CA -0.203 44.950 45.100 0.088 0.000 0.724 102 G HN 0.573 nan 8.290 nan 0.000 0.514 103 L N 1.368 122.664 121.223 0.121 0.000 2.294 103 L HA 0.745 5.085 4.340 0.000 0.000 0.283 103 L C 1.299 178.231 176.870 0.103 0.000 1.015 103 L CA 0.460 55.374 54.840 0.124 0.000 0.831 103 L CB 1.503 43.639 42.059 0.129 0.000 1.217 103 L HN 0.323 nan 8.230 nan 0.000 0.420 104 T N -0.965 113.648 114.554 0.097 0.000 3.023 104 T HA 0.343 4.694 4.350 0.000 0.000 0.253 104 T C 0.309 175.057 174.700 0.080 0.000 1.038 104 T CA 0.394 62.542 62.100 0.080 0.000 0.962 104 T CB -0.211 68.697 68.868 0.066 0.000 1.018 104 T HN 0.644 nan 8.240 nan 0.000 0.521 105 S N -0.188 115.573 115.700 0.102 0.000 2.556 105 S HA 0.606 5.077 4.470 0.000 0.000 0.280 105 S C -1.924 172.778 174.600 0.170 0.000 1.141 105 S CA -1.037 57.228 58.200 0.108 0.000 0.883 105 S CB 1.633 64.877 63.200 0.074 0.000 1.103 105 S HN 0.324 nan 8.310 nan 0.000 0.453 106 Y N 1.844 122.144 120.300 -0.001 0.000 2.323 106 Y HA 0.661 5.211 4.550 0.000 0.000 0.322 106 Y C -1.960 173.930 175.900 -0.016 0.000 1.133 106 Y CA -0.775 57.318 58.100 -0.011 0.000 1.093 106 Y CB 1.292 39.717 38.460 -0.057 0.000 1.203 106 Y HN 0.991 nan 8.280 nan 0.000 0.427 107 L N 6.491 127.586 121.223 -0.213 0.000 2.346 107 L HA 0.910 5.250 4.340 0.000 0.000 0.274 107 L C -1.715 174.996 176.870 -0.265 0.000 1.007 107 L CA -0.831 53.930 54.840 -0.131 0.000 0.818 107 L CB 1.985 44.018 42.059 -0.044 0.000 1.284 107 L HN 0.405 nan 8.230 nan 0.000 0.424 108 V N 4.731 124.528 119.914 -0.195 0.000 2.577 108 V HA 0.644 4.765 4.120 0.000 0.000 0.303 108 V C -0.735 175.244 176.094 -0.192 0.000 1.042 108 V CA -0.649 61.440 62.300 -0.351 0.000 0.872 108 V CB 1.805 33.357 31.823 -0.453 0.000 0.998 108 V HN 0.789 nan 8.190 nan 0.000 0.423 109 R N 3.765 124.127 120.500 -0.229 0.000 2.500 109 R HA 0.596 4.936 4.340 0.000 0.000 0.299 109 R C -1.497 174.689 176.300 -0.190 0.000 1.038 109 R CA -0.421 55.593 56.100 -0.143 0.000 0.903 109 R CB 1.810 32.097 30.300 -0.022 0.000 1.177 109 R HN 0.498 nan 8.270 nan 0.000 0.455 110 V N 6.212 125.961 119.914 -0.275 0.000 2.425 110 V HA -0.022 4.098 4.120 0.000 0.000 0.276 110 V C 1.363 177.341 176.094 -0.192 0.000 1.017 110 V CA 0.072 62.194 62.300 -0.297 0.000 1.062 110 V CB 0.877 32.402 31.823 -0.497 0.000 0.997 110 V HN 0.747 nan 8.190 nan 0.000 0.476 111 V N 3.937 123.766 119.914 -0.142 0.000 2.283 111 V HA -0.018 4.102 4.120 0.000 0.000 0.243 111 V C 0.975 176.972 176.094 -0.162 0.000 1.039 111 V CA 1.780 63.983 62.300 -0.161 0.000 1.016 111 V CB -0.021 31.650 31.823 -0.252 0.000 0.650 111 V HN 1.010 nan 8.190 nan 0.000 0.449 112 S N -2.087 113.531 115.700 -0.137 0.000 2.543 112 S HA 0.618 5.088 4.470 0.000 0.000 0.274 112 S C -0.783 173.775 174.600 -0.069 0.000 1.149 112 S CA -0.193 57.952 58.200 -0.092 0.000 0.866 112 S CB 2.437 65.587 63.200 -0.083 0.000 1.111 112 S HN 0.269 nan 8.310 nan 0.000 0.457 113 T N 0.981 115.460 114.554 -0.124 0.000 3.128 113 T HA 0.415 4.765 4.350 0.000 0.000 0.363 113 T C -0.983 173.466 174.700 -0.417 0.000 1.610 113 T CA -0.323 61.629 62.100 -0.246 0.000 1.126 113 T CB 1.032 69.745 68.868 -0.257 0.000 1.416 113 T HN 0.916 nan 8.240 nan 0.000 0.480 114 N N 2.673 121.113 118.700 -0.433 0.000 2.230 114 N HA 0.095 4.835 4.740 0.000 0.000 0.202 114 N C 0.745 176.276 175.510 0.034 0.000 1.119 114 N CA 0.062 52.985 53.050 -0.211 0.000 0.851 114 N CB -0.550 37.814 38.487 -0.205 0.000 0.990 114 N HN 0.796 nan 8.380 nan 0.000 0.497 115 Y N -0.071 120.291 120.300 0.104 0.000 3.049 115 Y HA -0.395 4.156 4.550 0.000 0.000 0.478 115 Y C 1.034 176.977 175.900 0.071 0.000 1.177 115 Y CA 1.946 60.178 58.100 0.220 0.000 2.663 115 Y CB -1.996 36.539 38.460 0.126 0.000 0.854 115 Y HN 0.533 nan 8.280 nan 0.000 0.525 116 N N -0.399 118.375 118.700 0.124 0.000 2.203 116 N HA 0.210 4.950 4.740 0.000 0.000 0.207 116 N C 0.774 176.247 175.510 -0.062 0.000 1.130 116 N CA 0.845 53.874 53.050 -0.034 0.000 0.861 116 N CB 0.500 38.983 38.487 -0.007 0.000 1.005 116 N HN 0.690 nan 8.380 nan 0.000 0.507 117 Q N -0.917 118.879 119.800 -0.006 0.000 2.486 117 Q HA 0.112 4.452 4.340 0.000 0.000 0.204 117 Q C -0.483 175.682 176.000 0.274 0.000 0.736 117 Q CA 0.019 55.872 55.803 0.084 0.000 0.933 117 Q CB 0.895 29.720 28.738 0.144 0.000 1.308 117 Q HN 0.594 nan 8.270 nan 0.000 0.469 118 H N -1.349 117.925 119.070 0.339 0.000 3.008 118 H HA 0.873 5.430 4.556 0.000 0.000 0.354 118 H C -1.580 173.808 175.328 0.100 0.000 1.252 118 H CA -0.862 55.365 56.048 0.297 0.000 1.117 118 H CB 2.013 31.861 29.762 0.143 0.000 1.857 118 H HN 0.126 nan 8.280 nan 0.000 0.547 119 A N 1.677 124.508 122.820 0.018 0.000 2.604 119 A HA 0.570 4.890 4.320 0.000 0.000 0.295 119 A C -1.367 176.175 177.584 -0.070 0.000 1.067 119 A CA -0.878 51.073 52.037 -0.143 0.000 0.683 119 A CB 2.148 20.838 19.000 -0.516 0.000 1.281 119 A HN 0.627 nan 8.150 nan 0.000 0.407 120 M N 2.089 121.662 119.600 -0.044 0.000 2.142 120 M HA 0.464 4.944 4.480 0.000 0.000 0.299 120 M C -1.420 174.875 176.300 -0.009 0.000 0.960 120 M CA -0.583 54.720 55.300 0.004 0.000 0.920 120 M CB 1.904 34.498 32.600 -0.009 0.000 1.541 120 M HN 0.464 nan 8.290 nan 0.000 0.429 121 V N 3.656 123.600 119.914 0.050 0.000 2.555 121 V HA 0.494 4.614 4.120 0.000 0.000 0.302 121 V C -1.007 175.089 176.094 0.004 0.000 1.038 121 V CA -0.748 61.512 62.300 -0.066 0.000 0.887 121 V CB 2.020 33.749 31.823 -0.157 0.000 0.991 121 V HN 0.704 nan 8.190 nan 0.000 0.434 122 F N 5.176 124.975 119.950 -0.252 0.000 2.427 122 F HA 0.776 5.303 4.527 0.000 0.000 0.346 122 F C -1.089 174.493 175.800 -0.363 0.000 1.120 122 F CA -0.702 57.244 58.000 -0.091 0.000 1.033 122 F CB 0.897 39.928 39.000 0.051 0.000 1.126 122 F HN 0.351 nan 8.300 nan 0.000 0.462 123 F N 5.250 124.756 119.950 -0.740 0.000 2.495 123 F HA 0.543 5.070 4.527 0.000 0.000 0.327 123 F C -0.374 174.887 175.800 -0.899 0.000 1.103 123 F CA -0.850 56.733 58.000 -0.696 0.000 0.949 123 F CB 2.056 40.800 39.000 -0.426 0.000 1.142 123 F HN 0.365 nan 8.300 nan 0.000 0.457 124 K N 3.558 123.668 120.400 -0.483 0.000 2.501 124 K HA 0.625 4.946 4.320 0.000 0.000 0.252 124 K C -1.607 174.873 176.600 -0.200 0.000 0.934 124 K CA -0.815 55.324 56.287 -0.246 0.000 0.797 124 K CB 2.145 34.613 32.500 -0.053 0.000 1.270 124 K HN 0.786 nan 8.250 nan 0.000 0.431 125 K N 0.196 120.567 120.400 -0.048 0.000 2.556 125 K HA 0.471 4.791 4.320 0.000 0.000 0.274 125 K C -1.584 175.094 176.600 0.130 0.000 0.966 125 K CA -1.069 55.234 56.287 0.027 0.000 0.865 125 K CB 1.933 34.469 32.500 0.061 0.000 1.444 125 K HN 0.151 nan 8.250 nan 0.000 0.433 126 V N 1.342 121.337 119.914 0.135 0.000 2.350 126 V HA 0.428 4.548 4.120 0.000 0.000 0.285 126 V C -0.949 175.243 176.094 0.164 0.000 1.014 126 V CA -0.533 61.844 62.300 0.128 0.000 0.831 126 V CB 1.112 32.980 31.823 0.076 0.000 1.000 126 V HN 0.792 nan 8.190 nan 0.000 0.433 127 S N 4.250 120.085 115.700 0.226 0.000 2.659 127 S HA 0.459 4.929 4.470 0.000 0.000 0.312 127 S C -0.008 174.710 174.600 0.197 0.000 1.114 127 S CA -0.386 57.948 58.200 0.223 0.000 1.063 127 S CB 0.854 64.213 63.200 0.264 0.000 0.996 127 S HN 0.828 nan 8.310 nan 0.000 0.478 128 Q N 3.441 123.319 119.800 0.129 0.000 2.453 128 Q HA -0.228 4.112 4.340 0.000 0.000 0.294 128 Q C 0.099 176.141 176.000 0.071 0.000 1.295 128 Q CA 0.645 56.506 55.803 0.097 0.000 0.853 128 Q CB -1.477 27.324 28.738 0.106 0.000 1.193 128 Q HN 0.914 nan 8.270 nan 0.000 0.461 129 N N -2.069 116.666 118.700 0.058 0.000 2.900 129 N HA -0.192 4.548 4.740 0.000 0.000 0.240 129 N C -0.626 174.877 175.510 -0.012 0.000 0.953 129 N CA 1.870 54.936 53.050 0.025 0.000 0.950 129 N CB -0.599 37.899 38.487 0.018 0.000 1.102 129 N HN 0.508 nan 8.380 nan 0.000 0.593 130 R N 1.397 121.878 120.500 -0.031 0.000 2.346 130 R HA 0.348 4.689 4.340 0.000 0.000 0.311 130 R C 0.090 176.214 176.300 -0.293 0.000 0.983 130 R CA -0.438 55.543 56.100 -0.198 0.000 0.880 130 R CB 1.625 31.760 30.300 -0.275 0.000 1.100 130 R HN 0.147 nan 8.270 nan 0.000 0.453 131 E N 3.333 123.369 120.200 -0.274 0.000 2.089 131 E HA 0.133 4.483 4.350 0.000 0.000 0.284 131 E C -1.143 175.342 176.600 -0.190 0.000 1.023 131 E CA -0.338 55.972 56.400 -0.150 0.000 0.819 131 E CB 0.538 30.214 29.700 -0.041 0.000 1.076 131 E HN 0.394 nan 8.360 nan 0.000 0.396 132 Y N 3.844 124.188 120.300 0.072 0.000 2.420 132 Y HA 0.441 4.991 4.550 0.000 0.000 0.334 132 Y C -0.095 175.861 175.900 0.093 0.000 1.094 132 Y CA -0.881 57.251 58.100 0.053 0.000 1.126 132 Y CB 1.032 39.484 38.460 -0.013 0.000 1.217 132 Y HN 0.411 nan 8.280 nan 0.000 0.462 133 F N -0.558 119.423 119.950 0.052 0.000 2.643 133 F HA 0.912 5.439 4.527 0.000 0.000 0.314 133 F C -0.967 174.788 175.800 -0.075 0.000 1.096 133 F CA -1.174 56.754 58.000 -0.120 0.000 0.953 133 F CB 1.886 40.839 39.000 -0.077 0.000 1.345 133 F HN 0.414 nan 8.300 nan 0.000 0.468 134 S N 0.913 116.520 115.700 -0.154 0.000 2.578 134 S HA 0.776 5.246 4.470 0.000 0.000 0.272 134 S C -1.870 172.836 174.600 0.176 0.000 1.145 134 S CA -0.821 57.331 58.200 -0.081 0.000 0.835 134 S CB 1.417 64.572 63.200 -0.075 0.000 1.104 134 S HN 0.793 nan 8.310 nan 0.000 0.458 135 I N 1.647 122.394 120.570 0.295 0.000 2.545 135 I HA 0.684 4.854 4.170 0.000 0.000 0.292 135 I C 0.010 176.421 176.117 0.491 0.000 1.040 135 I CA -0.397 61.198 61.300 0.492 0.000 1.068 135 I CB 2.351 40.729 38.000 0.630 0.000 1.251 135 I HN 0.912 nan 8.210 nan 0.000 0.424 136 T N 3.057 117.847 114.554 0.392 0.000 2.841 136 T HA 0.726 5.076 4.350 0.000 0.000 0.283 136 T C -0.814 173.830 174.700 -0.094 0.000 1.000 136 T CA -0.738 61.440 62.100 0.129 0.000 0.977 136 T CB 1.571 70.551 68.868 0.188 0.000 0.979 136 T HN 0.463 nan 8.240 nan 0.000 0.446 137 L N 4.280 125.170 121.223 -0.555 0.000 2.255 137 L HA 0.591 4.931 4.340 0.000 0.000 0.289 137 L C -1.144 175.615 176.870 -0.185 0.000 1.046 137 L CA -0.675 53.868 54.840 -0.495 0.000 0.816 137 L CB 0.079 41.559 42.059 -0.965 0.000 1.197 137 L HN 0.704 nan 8.230 nan 0.000 0.427 138 L N 5.099 126.282 121.223 -0.066 0.000 2.309 138 L HA 0.819 5.159 4.340 0.000 0.000 0.282 138 L C 0.562 177.601 176.870 0.282 0.000 1.036 138 L CA -0.602 54.278 54.840 0.067 0.000 0.806 138 L CB 1.620 43.586 42.059 -0.155 0.000 1.220 138 L HN 0.756 nan 8.230 nan 0.000 0.429 139 G N 0.840 109.898 108.800 0.430 0.000 2.524 139 G HA2 0.456 4.416 3.960 0.000 0.000 0.310 139 G HA3 0.456 4.416 3.960 0.000 0.000 0.310 139 G C 0.091 175.242 174.900 0.418 0.000 1.279 139 G CA -0.513 44.851 45.100 0.440 0.000 0.974 139 G HN 0.533 nan 8.290 nan 0.000 0.484 140 R N -0.402 120.207 120.500 0.181 0.000 2.189 140 R HA 0.071 4.411 4.340 0.000 0.000 0.223 140 R C 1.490 177.872 176.300 0.135 0.000 1.092 140 R CA 1.334 57.351 56.100 -0.139 0.000 0.989 140 R CB -0.172 29.965 30.300 -0.271 0.000 0.876 140 R HN 0.694 nan 8.270 nan 0.000 0.457 141 T N -3.773 110.912 114.554 0.219 0.000 2.908 141 T HA 0.336 4.686 4.350 0.000 0.000 0.290 141 T C 0.488 175.201 174.700 0.021 0.000 1.034 141 T CA -1.002 61.186 62.100 0.147 0.000 1.010 141 T CB 2.013 70.906 68.868 0.041 0.000 1.068 141 T HN -0.087 nan 8.240 nan 0.000 0.481 142 K N 0.278 120.441 120.400 -0.396 0.000 2.360 142 K HA -0.018 4.302 4.320 0.000 0.000 0.201 142 K C 0.607 177.137 176.600 -0.116 0.000 1.046 142 K CA 1.074 57.110 56.287 -0.419 0.000 0.940 142 K CB 0.072 32.252 32.500 -0.534 0.000 0.748 142 K HN 0.602 nan 8.250 nan 0.000 0.465 143 E N 0.476 120.641 120.200 -0.059 0.000 2.256 143 E HA 0.456 4.807 4.350 0.000 0.000 0.267 143 E C -0.653 175.971 176.600 0.040 0.000 0.892 143 E CA -0.587 55.810 56.400 -0.005 0.000 0.775 143 E CB 2.338 32.024 29.700 -0.024 0.000 1.207 143 E HN -0.031 nan 8.360 nan 0.000 0.420 144 L N 0.571 121.825 121.223 0.052 0.000 2.415 144 L HA 0.547 4.888 4.340 0.000 0.000 0.256 144 L C -0.296 176.598 176.870 0.039 0.000 1.010 144 L CA -1.177 53.704 54.840 0.069 0.000 0.826 144 L CB 2.070 44.192 42.059 0.105 0.000 1.405 144 L HN 0.601 nan 8.230 nan 0.000 0.410 145 A N 0.506 123.346 122.820 0.034 0.000 2.531 145 A HA 0.207 4.527 4.320 0.000 0.000 0.236 145 A C 1.302 178.890 177.584 0.008 0.000 1.062 145 A CA 0.494 52.540 52.037 0.015 0.000 0.760 145 A CB 0.365 19.373 19.000 0.014 0.000 0.995 145 A HN 0.953 nan 8.150 nan 0.000 0.501 146 S N 0.991 116.687 115.700 -0.008 0.000 2.402 146 S HA -0.261 4.209 4.470 0.000 0.000 0.233 146 S C 1.556 176.161 174.600 0.008 0.000 1.030 146 S CA 1.705 59.894 58.200 -0.019 0.000 1.003 146 S CB -0.465 62.716 63.200 -0.031 0.000 0.813 146 S HN 0.864 nan 8.310 nan 0.000 0.477 147 E N 0.961 121.166 120.200 0.008 0.000 2.110 147 E HA -0.104 4.246 4.350 0.000 0.000 0.193 147 E C 1.969 178.581 176.600 0.021 0.000 0.988 147 E CA 1.259 57.667 56.400 0.013 0.000 0.804 147 E CB -0.200 29.501 29.700 0.001 0.000 0.745 147 E HN 0.650 nan 8.360 nan 0.000 0.458 148 L N 0.288 121.515 121.223 0.008 0.000 2.131 148 L HA -0.115 4.225 4.340 0.000 0.000 0.206 148 L C 2.503 179.458 176.870 0.141 0.000 1.087 148 L CA 0.938 55.778 54.840 -0.001 0.000 0.767 148 L CB -0.214 41.796 42.059 -0.081 0.000 0.917 148 L HN -0.003 nan 8.230 nan 0.000 0.441 149 K N -0.239 120.267 120.400 0.177 0.000 2.057 149 K HA -0.144 4.176 4.320 0.000 0.000 0.206 149 K C 2.037 178.857 176.600 0.366 0.000 1.050 149 K CA 0.958 57.462 56.287 0.361 0.000 0.935 149 K CB -0.083 32.516 32.500 0.166 0.000 0.715 149 K HN 0.174 nan 8.250 nan 0.000 0.439 150 E N 1.109 121.419 120.200 0.184 0.000 2.085 150 E HA -0.201 4.150 4.350 0.000 0.000 0.194 150 E C 1.728 178.423 176.600 0.159 0.000 0.994 150 E CA 1.226 57.712 56.400 0.144 0.000 0.801 150 E CB -0.391 29.353 29.700 0.075 0.000 0.743 150 E HN 0.268 nan 8.360 nan 0.000 0.453 151 N N 0.036 118.829 118.700 0.155 0.000 2.331 151 N HA -0.120 4.620 4.740 0.000 0.000 0.180 151 N C 1.559 177.210 175.510 0.235 0.000 1.019 151 N CA 0.542 53.680 53.050 0.146 0.000 0.881 151 N CB -0.238 38.300 38.487 0.085 0.000 0.972 151 N HN 0.156 nan 8.380 nan 0.000 0.435 152 F N 0.367 120.413 119.950 0.161 0.000 2.128 152 F HA 0.068 4.595 4.527 0.000 0.000 0.295 152 F C 1.824 177.768 175.800 0.240 0.000 1.100 152 F CA 0.972 59.096 58.000 0.208 0.000 1.260 152 F CB -0.097 39.026 39.000 0.204 0.000 1.009 152 F HN 0.004 nan 8.300 nan 0.000 0.476 153 I N 0.568 121.145 120.570 0.012 0.000 2.226 153 I HA -0.293 3.877 4.170 0.000 0.000 0.245 153 I C 2.567 178.649 176.117 -0.058 0.000 1.100 153 I CA 1.361 62.602 61.300 -0.099 0.000 1.374 153 I CB -0.513 37.560 38.000 0.122 0.000 1.057 153 I HN 0.122 nan 8.210 nan 0.000 0.413 154 R N -0.096 120.431 120.500 0.044 0.000 2.073 154 R HA -0.189 4.151 4.340 0.000 0.000 0.234 154 R C 2.377 178.719 176.300 0.070 0.000 1.134 154 R CA 1.646 57.778 56.100 0.054 0.000 0.952 154 R CB -0.542 29.808 30.300 0.082 0.000 0.850 154 R HN 0.232 nan 8.270 nan 0.000 0.433 155 F N 1.766 121.692 119.950 -0.041 0.000 2.095 155 F HA -0.244 4.283 4.527 0.000 0.000 0.298 155 F C 2.273 178.046 175.800 -0.045 0.000 1.104 155 F CA 1.611 59.597 58.000 -0.024 0.000 1.232 155 F CB -0.501 38.515 39.000 0.028 0.000 0.987 155 F HN -0.119 nan 8.300 nan 0.000 0.475 156 S N 0.539 116.121 115.700 -0.196 0.000 2.359 156 S HA -0.273 4.197 4.470 0.000 0.000 0.222 156 S C 1.961 176.447 174.600 -0.190 0.000 1.038 156 S CA 1.835 59.876 58.200 -0.265 0.000 1.051 156 S CB -0.508 62.478 63.200 -0.356 0.000 0.944 156 S HN 0.374 nan 8.310 nan 0.000 0.433 157 K N 1.303 121.622 120.400 -0.134 0.000 2.074 157 K HA -0.134 4.186 4.320 0.000 0.000 0.209 157 K C 2.469 179.010 176.600 -0.097 0.000 1.048 157 K CA 1.587 57.824 56.287 -0.083 0.000 0.926 157 K CB -0.412 32.060 32.500 -0.047 0.000 0.713 157 K HN 0.512 nan 8.250 nan 0.000 0.444 158 S N 0.728 116.351 115.700 -0.128 0.000 2.500 158 S HA -0.084 4.387 4.470 0.000 0.000 0.239 158 S C 1.412 175.893 174.600 -0.199 0.000 0.989 158 S CA 0.793 58.911 58.200 -0.137 0.000 0.951 158 S CB -0.218 62.914 63.200 -0.113 0.000 0.759 158 S HN 0.246 nan 8.310 nan 0.000 0.523 159 L N 0.536 121.623 121.223 -0.226 0.000 2.818 159 L HA 0.401 4.741 4.340 0.000 0.000 0.243 159 L C 1.640 178.474 176.870 -0.061 0.000 1.185 159 L CA 0.223 54.941 54.840 -0.204 0.000 0.988 159 L CB -0.319 41.606 42.059 -0.222 0.000 1.292 159 L HN 0.562 nan 8.230 nan 0.000 0.519 160 G N 0.587 109.357 108.800 -0.049 0.000 2.176 160 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 160 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 160 G C 0.161 175.064 174.900 0.006 0.000 0.979 160 G CA -0.263 44.830 45.100 -0.012 0.000 0.641 160 G HN 0.235 nan 8.290 nan 0.000 0.530 161 L N 2.793 124.021 121.223 0.009 0.000 2.290 161 L HA 0.430 4.771 4.340 0.000 0.000 0.284 161 L C -1.311 175.537 176.870 -0.037 0.000 1.078 161 L CA -2.019 52.793 54.840 -0.046 0.000 0.815 161 L CB 1.200 43.235 42.059 -0.041 0.000 1.162 161 L HN 0.016 nan 8.230 nan 0.000 0.435 162 P HA 0.071 nan 4.420 nan 0.000 0.276 162 P C 0.202 177.549 177.300 0.078 0.000 1.244 162 P CA -0.466 62.655 63.100 0.036 0.000 0.801 162 P CB 1.276 33.016 31.700 0.065 0.000 1.006 163 E N 1.556 121.795 120.200 0.064 0.000 2.130 163 E HA -0.245 4.105 4.350 0.000 0.000 0.196 163 E C 1.460 178.110 176.600 0.084 0.000 0.998 163 E CA 1.516 57.959 56.400 0.071 0.000 0.806 163 E CB -0.260 29.479 29.700 0.066 0.000 0.738 163 E HN 0.450 nan 8.360 nan 0.000 0.459 164 N N -0.456 118.298 118.700 0.089 0.000 2.501 164 N HA -0.154 4.587 4.740 0.000 0.000 0.195 164 N C 0.348 175.834 175.510 -0.040 0.000 1.213 164 N CA 0.778 53.852 53.050 0.039 0.000 0.864 164 N CB -0.023 38.485 38.487 0.035 0.000 0.999 164 N HN 0.344 nan 8.380 nan 0.000 0.454 165 H N -0.298 118.764 119.070 -0.014 0.000 2.923 165 H HA 0.366 4.922 4.556 0.000 0.000 0.268 165 H C -0.327 174.970 175.328 -0.051 0.000 1.148 165 H CA -0.220 55.804 56.048 -0.039 0.000 1.146 165 H CB 1.128 30.854 29.762 -0.059 0.000 1.607 165 H HN 0.166 nan 8.280 nan 0.000 0.566 166 I N 2.524 123.120 120.570 0.042 0.000 2.437 166 I HA 0.157 4.327 4.170 0.000 0.000 0.279 166 I C -0.026 176.090 176.117 -0.003 0.000 1.028 166 I CA -0.850 60.444 61.300 -0.010 0.000 1.142 166 I CB 1.721 39.702 38.000 -0.033 0.000 1.266 166 I HN -0.178 nan 8.210 nan 0.000 0.461 167 V N 2.360 122.238 119.914 -0.059 0.000 2.769 167 V HA 0.614 4.735 4.120 0.000 0.000 0.312 167 V C -0.967 175.017 176.094 -0.183 0.000 1.058 167 V CA -0.576 61.715 62.300 -0.015 0.000 0.952 167 V CB 2.006 33.835 31.823 0.011 0.000 1.019 167 V HN 0.414 nan 8.190 nan 0.000 0.445 168 F N 2.926 122.936 119.950 0.100 0.000 2.359 168 F HA 0.610 5.137 4.527 0.001 0.000 0.369 168 F C -2.111 173.718 175.800 0.049 0.000 1.084 168 F CA -2.156 55.894 58.000 0.083 0.000 1.096 168 F CB 1.100 40.151 39.000 0.084 0.000 1.335 168 F HN 0.392 nan 8.300 nan 0.000 0.457 169 P HA -0.044 nan 4.420 nan 0.000 0.264 169 P C -0.440 176.923 177.300 0.104 0.000 1.179 169 P CA -0.004 63.153 63.100 0.095 0.000 0.763 169 P CB 0.536 32.274 31.700 0.063 0.000 0.806 170 V N 6.437 126.398 119.914 0.077 0.000 2.508 170 V HA 0.138 4.258 4.120 0.000 0.000 0.281 170 V C -1.856 174.260 176.094 0.038 0.000 1.041 170 V CA -1.443 60.892 62.300 0.057 0.000 1.016 170 V CB 0.453 32.305 31.823 0.048 0.000 0.984 170 V HN 0.563 nan 8.190 nan 0.000 0.478 171 P HA 0.226 nan 4.420 nan 0.000 0.265 171 P C -0.343 176.942 177.300 -0.025 0.000 1.193 171 P CA 0.358 63.439 63.100 -0.031 0.000 0.765 171 P CB 0.404 32.061 31.700 -0.071 0.000 0.823 172 I N -1.020 119.530 120.570 -0.033 0.000 3.239 172 I HA 0.521 4.692 4.170 0.000 0.000 0.314 172 I C -0.097 175.976 176.117 -0.073 0.000 1.126 172 I CA -0.757 60.521 61.300 -0.036 0.000 0.973 172 I CB 2.384 40.384 38.000 0.001 0.000 1.252 172 I HN 0.053 nan 8.210 nan 0.000 0.463 173 D N 0.107 120.444 120.400 -0.105 0.000 2.431 173 D HA 0.068 4.708 4.640 0.000 0.000 0.227 173 D C 0.077 176.289 176.300 -0.146 0.000 1.030 173 D CA 0.575 54.512 54.000 -0.106 0.000 0.897 173 D CB 0.354 41.096 40.800 -0.096 0.000 1.058 173 D HN 0.553 nan 8.370 nan 0.000 0.500 174 Q N 0.016 119.644 119.800 -0.285 0.000 2.330 174 Q HA 0.096 4.437 4.340 0.000 0.000 0.279 174 Q C 0.934 176.765 176.000 -0.282 0.000 1.024 174 Q CA 0.173 55.721 55.803 -0.426 0.000 0.900 174 Q CB 0.792 28.897 28.738 -1.055 0.000 1.221 174 Q HN 0.202 nan 8.270 nan 0.000 0.396 175 c N 0.023 118.521 118.600 -0.170 0.000 5.885 175 c HA -0.290 4.281 4.570 0.000 0.000 0.328 175 c C 1.596 175.679 174.090 -0.011 0.000 2.429 175 c CA 1.127 57.415 56.329 -0.068 0.000 2.193 175 c CB -2.258 40.207 42.510 -0.074 0.000 3.232 175 c HN 0.999 nan 8.230 nan 0.000 0.264 176 I N -1.304 119.275 120.570 0.015 0.000 3.793 176 I HA 0.330 4.501 4.170 0.000 0.000 0.315 176 I C -0.455 175.758 176.117 0.161 0.000 1.275 176 I CA 0.764 62.131 61.300 0.111 0.000 1.214 176 I CB -0.232 37.904 38.000 0.226 0.000 1.018 176 I HN 0.486 nan 8.210 nan 0.000 0.439 177 D N 1.562 122.006 120.400 0.073 0.000 9.828 177 D HA -0.005 4.635 4.640 0.000 0.000 0.287 177 D C -0.259 176.069 176.300 0.046 0.000 2.774 177 D CA 1.276 55.312 54.000 0.060 0.000 2.585 177 D CB -0.623 40.226 40.800 0.082 0.000 1.060 177 D HN 0.605 nan 8.370 nan 0.000 0.782 178 G N 0.000 108.799 108.800 -0.002 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925