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 2zr4_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLPPGWEKRM SRSSGRVYYF NHITNAAQWE RPSGXXXXXG KNGQGEPARV DATA SEQUENCE RCSHLLVKHS QSRRPSSWRQ EKITRTKEEA LELINGYIQK IKSGEEDFES DATA SEQUENCE LASQFSDCSS AKARGDLGAF SRGQMQKPFE DASFALRTGE MSGPVFTDSG DATA SEQUENCE IHIILRTE 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.646 176.600 0.076 0.000 0.988 6 K CA 0.000 56.319 56.287 0.053 0.000 0.838 6 K CB 0.000 32.528 32.500 0.046 0.000 1.064 7 L N -0.436 120.818 121.223 0.052 0.000 0.588 7 L HA -0.187 4.102 4.340 -0.085 0.000 0.356 7 L C -2.336 174.604 176.870 0.116 0.000 1.005 7 L CA -0.625 54.250 54.840 0.058 0.000 1.223 7 L CB -0.976 41.170 42.059 0.144 0.000 0.021 7 L HN 0.608 nan 8.230 nan 0.000 0.093 8 P HA 0.167 nan 4.420 nan 0.000 0.271 8 P C -2.400 175.093 177.300 0.323 0.000 1.233 8 P CA -0.848 62.386 63.100 0.223 0.000 0.789 8 P CB 0.069 31.914 31.700 0.241 0.000 0.951 9 P HA -0.027 nan 4.420 nan 0.000 0.258 9 P C 0.987 178.323 177.300 0.060 0.000 1.172 9 P CA 1.914 65.088 63.100 0.122 0.000 0.762 9 P CB -0.264 31.483 31.700 0.078 0.000 0.764 10 G N 1.390 110.215 108.800 0.043 0.000 2.268 10 G HA2 -0.232 3.677 3.960 -0.085 0.000 0.240 10 G HA3 -0.232 3.677 3.960 -0.085 0.000 0.240 10 G C -0.254 174.617 174.900 -0.047 0.000 1.010 10 G CA -0.598 44.468 45.100 -0.056 0.000 0.618 10 G HN 0.407 nan 8.290 nan 0.000 0.516 11 W N 1.544 122.881 121.300 0.062 0.000 2.218 11 W HA 0.644 5.251 4.660 -0.088 0.000 0.326 11 W C 0.674 177.286 176.519 0.156 0.000 1.276 11 W CA 0.215 57.605 57.345 0.075 0.000 1.210 11 W CB 0.761 30.255 29.460 0.058 0.000 1.143 11 W HN 0.322 nan 8.180 nan 0.000 0.563 12 E N 2.436 122.918 120.200 0.469 0.000 2.372 12 E HA 0.185 4.484 4.350 -0.085 0.000 0.279 12 E C -1.363 175.382 176.600 0.242 0.000 0.946 12 E CA -0.950 55.657 56.400 0.345 0.000 0.769 12 E CB 1.431 31.358 29.700 0.378 0.000 1.230 12 E HN 0.335 nan 8.360 nan 0.000 0.442 13 K N 3.410 123.869 120.400 0.098 0.000 2.276 13 K HA 0.259 4.528 4.320 -0.085 0.000 0.283 13 K C -0.583 175.863 176.600 -0.256 0.000 1.044 13 K CA -0.280 55.863 56.287 -0.239 0.000 0.944 13 K CB 0.548 32.900 32.500 -0.248 0.000 1.012 13 K HN 0.407 nan 8.250 nan 0.000 0.472 14 R N 3.119 123.320 120.500 -0.499 0.000 2.922 14 R HA 0.486 4.775 4.340 -0.085 0.000 0.256 14 R C -0.617 175.367 176.300 -0.527 0.000 1.138 14 R CA -0.969 54.823 56.100 -0.512 0.000 0.995 14 R CB 1.360 31.238 30.300 -0.703 0.000 1.226 14 R HN 0.665 nan 8.270 nan 0.000 0.481 15 M N 0.157 119.590 119.600 -0.277 0.000 2.446 15 M HA 0.344 4.773 4.480 -0.085 0.000 0.294 15 M C -1.014 175.363 176.300 0.128 0.000 1.158 15 M CA -0.389 54.893 55.300 -0.030 0.000 0.899 15 M CB 2.491 35.088 32.600 -0.005 0.000 1.687 15 M HN 0.487 nan 8.290 nan 0.000 0.455 16 S N 3.274 119.147 115.700 0.287 0.000 2.549 16 S HA 0.368 4.787 4.470 -0.085 0.000 0.279 16 S C -0.196 174.466 174.600 0.103 0.000 1.321 16 S CA -0.480 57.851 58.200 0.218 0.000 1.054 16 S CB 0.531 63.836 63.200 0.174 0.000 0.899 16 S HN 0.641 nan 8.310 nan 0.000 0.497 17 R N 1.278 121.815 120.500 0.062 0.000 2.582 17 R HA 0.233 4.522 4.340 -0.085 0.000 0.271 17 R C 1.138 177.456 176.300 0.031 0.000 1.078 17 R CA -0.016 56.104 56.100 0.034 0.000 1.127 17 R CB 0.296 30.605 30.300 0.015 0.000 1.038 17 R HN 0.768 nan 8.270 nan 0.000 0.500 18 S N -0.215 115.500 115.700 0.024 0.000 3.319 18 S HA -0.228 4.191 4.470 -0.085 0.000 0.319 18 S C -0.195 174.422 174.600 0.029 0.000 1.236 18 S CA 1.385 59.597 58.200 0.021 0.000 0.964 18 S CB -0.585 62.624 63.200 0.014 0.000 1.040 18 S HN 0.702 nan 8.310 nan 0.000 0.620 19 S N -2.541 113.185 115.700 0.043 0.000 2.671 19 S HA 0.734 5.153 4.470 -0.085 0.000 0.277 19 S C 0.484 175.126 174.600 0.069 0.000 1.165 19 S CA 0.186 58.421 58.200 0.058 0.000 0.822 19 S CB 1.597 64.842 63.200 0.075 0.000 1.150 19 S HN 0.841 nan 8.310 nan 0.000 0.479 20 G N 0.815 109.665 108.800 0.082 0.000 3.342 20 G HA2 0.224 4.133 3.960 -0.085 0.000 0.252 20 G HA3 0.224 4.133 3.960 -0.085 0.000 0.252 20 G C -0.316 174.658 174.900 0.124 0.000 1.011 20 G CA -0.347 44.802 45.100 0.081 0.000 0.869 20 G HN 0.492 nan 8.290 nan 0.000 0.514 21 R N 0.857 121.470 120.500 0.188 0.000 2.458 21 R HA 0.341 4.630 4.340 -0.085 0.000 0.303 21 R C 0.001 176.547 176.300 0.411 0.000 1.013 21 R CA -0.007 56.284 56.100 0.318 0.000 1.026 21 R CB 0.623 31.213 30.300 0.484 0.000 0.948 21 R HN 0.004 nan 8.270 nan 0.000 0.417 22 V N 6.142 126.261 119.914 0.341 0.000 2.465 22 V HA 0.407 4.476 4.120 -0.085 0.000 0.279 22 V C -0.389 175.930 176.094 0.376 0.000 1.045 22 V CA -0.189 62.238 62.300 0.212 0.000 0.938 22 V CB 0.372 32.232 31.823 0.061 0.000 0.986 22 V HN 0.784 nan 8.190 nan 0.000 0.467 23 Y N 3.268 123.555 120.300 -0.021 0.000 2.728 23 Y HA 0.761 5.250 4.550 -0.101 0.000 0.330 23 Y C -1.768 173.979 175.900 -0.255 0.000 1.234 23 Y CA -2.153 55.918 58.100 -0.049 0.000 1.070 23 Y CB 1.181 39.528 38.460 -0.189 0.000 1.300 23 Y HN 0.406 nan 8.280 nan 0.000 0.467 24 Y N 1.318 121.762 120.300 0.240 0.000 2.377 24 Y HA 0.593 5.092 4.550 -0.086 0.000 0.339 24 Y C -1.003 175.226 175.900 0.549 0.000 1.011 24 Y CA -0.947 57.306 58.100 0.255 0.000 1.093 24 Y CB 1.827 40.380 38.460 0.155 0.000 1.201 24 Y HN 0.631 nan 8.280 nan 0.000 0.455 25 F N 3.455 123.620 119.950 0.358 0.000 2.551 25 F HA 0.486 4.961 4.527 -0.088 0.000 0.316 25 F C -1.028 174.667 175.800 -0.176 0.000 1.089 25 F CA -0.949 57.124 58.000 0.122 0.000 0.915 25 F CB 1.443 40.392 39.000 -0.086 0.000 1.186 25 F HN 0.449 nan 8.300 nan 0.000 0.456 26 N N 4.078 121.887 118.700 -1.485 0.000 2.476 26 N HA 0.140 4.828 4.740 -0.085 0.000 0.257 26 N C 0.547 175.203 175.510 -1.424 0.000 0.970 26 N CA -0.203 51.957 53.050 -1.484 0.000 0.938 26 N CB 0.523 37.894 38.487 -1.861 0.000 1.144 26 N HN 0.764 nan 8.380 nan 0.000 0.500 27 H N 3.262 121.939 119.070 -0.654 0.000 2.518 27 H HA 0.003 4.508 4.556 -0.084 0.000 0.289 27 H C 1.312 176.514 175.328 -0.210 0.000 1.051 27 H CA 1.053 56.953 56.048 -0.247 0.000 1.280 27 H CB 0.989 30.760 29.762 0.014 0.000 1.380 27 H HN 0.587 nan 8.280 nan 0.000 0.566 28 I N 0.067 120.515 120.570 -0.203 0.000 2.731 28 I HA -0.106 4.013 4.170 -0.085 0.000 0.260 28 I C 2.317 178.329 176.117 -0.175 0.000 1.138 28 I CA 1.280 62.500 61.300 -0.132 0.000 1.461 28 I CB 0.103 38.032 38.000 -0.119 0.000 1.128 28 I HN 0.159 nan 8.210 nan 0.000 0.438 29 T N -3.623 110.737 114.554 -0.325 0.000 3.022 29 T HA 0.192 4.491 4.350 -0.085 0.000 0.250 29 T C 0.754 175.293 174.700 -0.269 0.000 1.060 29 T CA 0.165 62.098 62.100 -0.280 0.000 1.013 29 T CB -0.292 68.382 68.868 -0.324 0.000 0.982 29 T HN 0.363 nan 8.240 nan 0.000 0.508 30 N N 0.690 119.134 118.700 -0.427 0.000 2.800 30 N HA -0.143 4.546 4.740 -0.085 0.000 0.250 30 N C 0.078 175.432 175.510 -0.261 0.000 1.078 30 N CA 0.026 52.895 53.050 -0.303 0.000 0.804 30 N CB -1.410 37.113 38.487 0.060 0.000 1.135 30 N HN 0.781 nan 8.380 nan 0.000 0.565 31 A N 0.297 122.847 122.820 -0.450 0.000 2.371 31 A HA 0.744 5.013 4.320 -0.085 0.000 0.257 31 A C 0.439 177.955 177.584 -0.113 0.000 1.089 31 A CA 0.558 52.459 52.037 -0.226 0.000 0.794 31 A CB 0.798 19.665 19.000 -0.223 0.000 1.029 31 A HN 0.435 nan 8.150 nan 0.000 0.488 32 A N 1.676 124.572 122.820 0.127 0.000 2.422 32 A HA 0.711 4.980 4.320 -0.085 0.000 0.302 32 A C -0.653 177.015 177.584 0.140 0.000 1.041 32 A CA -0.401 51.794 52.037 0.263 0.000 0.708 32 A CB 1.166 20.266 19.000 0.167 0.000 1.257 32 A HN 1.300 nan 8.150 nan 0.000 0.414 33 Q N 0.526 120.448 119.800 0.203 0.000 2.575 33 Q HA 0.407 4.696 4.340 -0.085 0.000 0.290 33 Q C -0.926 175.127 176.000 0.087 0.000 0.963 33 Q CA -0.882 54.939 55.803 0.031 0.000 0.783 33 Q CB 0.796 29.618 28.738 0.140 0.000 1.467 33 Q HN 0.669 nan 8.270 nan 0.000 0.402 34 W N 0.474 121.917 121.300 0.239 0.000 2.523 34 W HA 0.091 4.766 4.660 0.025 0.000 0.278 34 W C 0.079 176.757 176.519 0.265 0.000 1.236 34 W CA 0.073 57.569 57.345 0.251 0.000 1.306 34 W CB 0.491 30.041 29.460 0.149 0.000 1.101 34 W HN 0.576 nan 8.180 nan 0.000 0.577 35 E N 0.935 121.327 120.200 0.320 0.000 2.373 35 E HA 0.094 4.393 4.350 -0.085 0.000 0.267 35 E C 0.063 176.513 176.600 -0.250 0.000 1.032 35 E CA -0.377 56.071 56.400 0.081 0.000 0.889 35 E CB 0.381 30.081 29.700 0.001 0.000 0.984 35 E HN -0.095 nan 8.360 nan 0.000 0.425 36 R N 4.428 124.639 120.500 -0.483 0.000 2.449 36 R HA 0.026 4.315 4.340 -0.085 0.000 0.296 36 R C -1.364 174.465 176.300 -0.785 0.000 1.047 36 R CA -1.064 54.361 56.100 -1.126 0.000 1.018 36 R CB 0.443 30.354 30.300 -0.648 0.000 0.962 36 R HN 0.428 nan 8.270 nan 0.000 0.428 37 P HA -0.067 nan 4.420 nan 0.000 0.228 37 P C -0.686 176.281 177.300 -0.556 0.000 1.151 37 P CA 0.777 63.323 63.100 -0.924 0.000 0.770 37 P CB 0.335 30.962 31.700 -1.789 0.000 0.786 38 S N -2.365 113.080 115.700 -0.425 0.000 2.550 38 S HA 0.642 5.061 4.470 -0.085 0.000 0.270 38 S C 0.193 174.680 174.600 -0.188 0.000 1.145 38 S CA -0.578 57.473 58.200 -0.249 0.000 0.852 38 S CB 1.447 64.534 63.200 -0.187 0.000 1.119 38 S HN 0.126 nan 8.310 nan 0.000 0.465 46 K N 1.558 121.957 120.400 -0.002 0.000 2.244 46 K HA 0.611 4.880 4.320 -0.085 0.000 0.260 46 K C -0.286 176.317 176.600 0.005 0.000 0.951 46 K CA -0.871 55.417 56.287 0.001 0.000 0.826 46 K CB 1.029 33.529 32.500 -0.000 0.000 1.108 46 K HN 0.711 nan 8.250 nan 0.000 0.433 47 N N 2.138 120.841 118.700 0.006 0.000 2.277 47 N HA 0.335 5.024 4.740 -0.085 0.000 0.286 47 N C -0.112 175.402 175.510 0.008 0.000 1.140 47 N CA -0.540 52.515 53.050 0.009 0.000 0.799 47 N CB 2.026 40.517 38.487 0.008 0.000 1.596 47 N HN 0.689 nan 8.380 nan 0.000 0.473 48 G N 0.408 109.214 108.800 0.010 0.000 2.137 48 G HA2 -0.345 3.564 3.960 -0.085 0.000 0.237 48 G HA3 -0.345 3.564 3.960 -0.085 0.000 0.237 48 G C 0.537 175.442 174.900 0.009 0.000 1.002 48 G CA 0.622 45.727 45.100 0.008 0.000 0.702 48 G HN 0.729 nan 8.290 nan 0.000 0.515 49 Q N -0.178 119.629 119.800 0.012 0.000 2.230 49 Q HA 0.312 4.601 4.340 -0.085 0.000 0.202 49 Q C 2.151 178.161 176.000 0.017 0.000 0.963 49 Q CA 1.713 57.524 55.803 0.014 0.000 0.866 49 Q CB -0.293 28.455 28.738 0.016 0.000 0.931 49 Q HN 1.890 nan 8.270 nan 0.000 0.452 50 G N 1.136 109.947 108.800 0.018 0.000 2.574 50 G HA2 -0.373 3.536 3.960 -0.085 0.000 0.282 50 G HA3 -0.373 3.536 3.960 -0.085 0.000 0.282 50 G C -0.524 174.395 174.900 0.031 0.000 1.257 50 G CA 0.345 45.456 45.100 0.018 0.000 0.956 50 G HN 0.610 nan 8.290 nan 0.000 0.560 51 E N 0.460 120.681 120.200 0.035 0.000 2.299 51 E HA 0.693 4.992 4.350 -0.085 0.000 0.265 51 E C -2.636 174.020 176.600 0.092 0.000 0.911 51 E CA -1.913 54.533 56.400 0.077 0.000 0.789 51 E CB 2.078 31.839 29.700 0.101 0.000 1.246 51 E HN 0.570 nan 8.360 nan 0.000 0.427 52 P HA 0.044 nan 4.420 nan 0.000 0.269 52 P C -0.073 177.344 177.300 0.195 0.000 1.209 52 P CA -0.171 63.004 63.100 0.125 0.000 0.776 52 P CB 1.280 33.024 31.700 0.074 0.000 0.876 53 A N 2.922 125.808 122.820 0.109 0.000 2.119 53 A HA -0.017 4.252 4.320 -0.085 0.000 0.216 53 A C 1.184 178.877 177.584 0.182 0.000 1.152 53 A CA 0.874 52.964 52.037 0.087 0.000 0.708 53 A CB -0.257 18.763 19.000 0.033 0.000 0.805 53 A HN 0.640 nan 8.150 nan 0.000 0.460 54 R N -1.032 119.571 120.500 0.172 0.000 2.604 54 R HA 0.493 4.782 4.340 -0.085 0.000 0.270 54 R C -1.685 174.527 176.300 -0.147 0.000 1.052 54 R CA -0.164 55.979 56.100 0.071 0.000 0.902 54 R CB 2.065 32.371 30.300 0.010 0.000 1.233 54 R HN 0.286 nan 8.270 nan 0.000 0.455 55 V N -0.111 119.512 119.914 -0.486 0.000 3.130 55 V HA 0.733 4.802 4.120 -0.085 0.000 0.310 55 V C -1.226 174.498 176.094 -0.616 0.000 1.158 55 V CA -1.133 60.809 62.300 -0.596 0.000 1.029 55 V CB 2.065 33.364 31.823 -0.872 0.000 1.057 55 V HN 0.866 nan 8.190 nan 0.000 0.436 56 R N 0.552 120.832 120.500 -0.366 0.000 2.480 56 R HA 0.820 5.109 4.340 -0.085 0.000 0.306 56 R C -1.610 174.631 176.300 -0.098 0.000 0.958 56 R CA -0.134 55.861 56.100 -0.176 0.000 0.861 56 R CB 1.589 31.839 30.300 -0.084 0.000 1.171 56 R HN 1.025 nan 8.270 nan 0.000 0.445 57 C N 1.391 120.751 119.300 0.100 0.000 2.994 57 C HA 0.650 5.059 4.460 -0.085 0.000 0.304 57 C C -0.448 174.657 174.990 0.192 0.000 1.273 57 C CA -0.553 58.540 59.018 0.124 0.000 1.537 57 C CB 2.460 30.330 27.740 0.217 0.000 2.001 57 C HN 0.852 nan 8.230 nan 0.000 0.471 58 S N 0.614 116.395 115.700 0.135 0.000 2.648 58 S HA 0.867 5.286 4.470 -0.085 0.000 0.305 58 S C -0.990 173.883 174.600 0.456 0.000 1.094 58 S CA -0.402 57.956 58.200 0.264 0.000 0.983 58 S CB 1.358 64.657 63.200 0.166 0.000 1.101 58 S HN 0.965 nan 8.310 nan 0.000 0.514 59 H N -0.058 119.279 119.070 0.445 0.000 3.017 59 H HA 0.615 5.120 4.556 -0.086 0.000 0.346 59 H C -2.012 173.545 175.328 0.382 0.000 1.286 59 H CA -1.081 55.291 56.048 0.541 0.000 1.120 59 H CB 0.582 30.676 29.762 0.553 0.000 1.860 59 H HN 0.581 nan 8.280 nan 0.000 0.542 60 L N 2.523 123.771 121.223 0.041 0.000 2.372 60 L HA 0.448 4.737 4.340 -0.085 0.000 0.274 60 L C -1.601 175.152 176.870 -0.196 0.000 0.988 60 L CA -1.074 53.597 54.840 -0.282 0.000 0.833 60 L CB 1.350 43.134 42.059 -0.458 0.000 1.236 60 L HN 0.544 nan 8.230 nan 0.000 0.410 61 L N 5.958 127.003 121.223 -0.296 0.000 2.317 61 L HA 0.653 4.942 4.340 -0.085 0.000 0.281 61 L C -1.188 175.579 176.870 -0.171 0.000 1.024 61 L CA -0.194 54.495 54.840 -0.250 0.000 0.810 61 L CB 1.905 43.817 42.059 -0.245 0.000 1.240 61 L HN 0.360 nan 8.230 nan 0.000 0.427 62 V N 5.456 125.279 119.914 -0.151 0.000 2.376 62 V HA 0.442 4.511 4.120 -0.085 0.000 0.287 62 V C 0.088 176.125 176.094 -0.096 0.000 1.015 62 V CA -0.818 61.444 62.300 -0.063 0.000 0.834 62 V CB 1.190 33.031 31.823 0.031 0.000 1.001 62 V HN 0.757 nan 8.190 nan 0.000 0.428 63 K N 3.145 123.476 120.400 -0.115 0.000 2.102 63 K HA 0.655 4.924 4.320 -0.085 0.000 0.244 63 K C -0.475 176.063 176.600 -0.102 0.000 1.021 63 K CA -0.561 55.611 56.287 -0.192 0.000 0.913 63 K CB 0.925 33.321 32.500 -0.173 0.000 1.062 63 K HN 0.968 nan 8.250 nan 0.000 0.485 64 H N -3.356 115.710 119.070 -0.007 0.000 2.942 64 H HA 0.165 4.670 4.556 -0.085 0.000 0.316 64 H C 0.554 175.887 175.328 0.009 0.000 1.323 64 H CA -0.650 55.401 56.048 0.004 0.000 1.144 64 H CB 0.678 30.455 29.762 0.024 0.000 1.866 64 H HN 0.477 nan 8.280 nan 0.000 0.545 65 S N -0.911 114.923 115.700 0.224 0.000 2.440 65 S HA -0.215 4.204 4.470 -0.085 0.000 0.240 65 S C 0.983 175.686 174.600 0.172 0.000 1.014 65 S CA 1.359 59.642 58.200 0.138 0.000 0.980 65 S CB -0.364 62.893 63.200 0.095 0.000 0.775 65 S HN 0.652 nan 8.310 nan 0.000 0.499 66 Q N 1.142 121.180 119.800 0.396 0.000 2.280 66 Q HA 0.361 4.650 4.340 -0.085 0.000 0.201 66 Q C -0.018 176.091 176.000 0.180 0.000 0.890 66 Q CA -0.014 55.971 55.803 0.304 0.000 0.947 66 Q CB 0.407 29.330 28.738 0.309 0.000 1.081 66 Q HN 0.505 nan 8.270 nan 0.000 0.502 67 S N 1.090 116.739 115.700 -0.086 0.000 2.572 67 S HA 0.055 4.474 4.470 -0.085 0.000 0.279 67 S C 1.453 176.026 174.600 -0.046 0.000 1.341 67 S CA -0.331 57.751 58.200 -0.196 0.000 1.043 67 S CB 0.860 63.872 63.200 -0.313 0.000 0.887 67 S HN 0.381 nan 8.310 nan 0.000 0.516 68 R N 2.037 122.526 120.500 -0.019 0.000 2.139 68 R HA -0.083 4.206 4.340 -0.085 0.000 0.243 68 R C 0.985 177.282 176.300 -0.006 0.000 1.145 68 R CA 1.204 57.306 56.100 0.003 0.000 0.976 68 R CB -0.162 30.145 30.300 0.011 0.000 0.866 68 R HN 0.443 nan 8.270 nan 0.000 0.449 69 R N 1.895 122.382 120.500 -0.022 0.000 2.494 69 R HA 0.224 4.513 4.340 -0.085 0.000 0.284 69 R C -2.355 173.925 176.300 -0.034 0.000 1.525 69 R CA -1.876 54.213 56.100 -0.018 0.000 1.460 69 R CB 1.298 31.593 30.300 -0.009 0.000 1.134 69 R HN -0.001 nan 8.270 nan 0.000 0.592 70 P HA 0.017 nan 4.420 nan 0.000 0.237 70 P C -0.897 176.383 177.300 -0.033 0.000 1.701 70 P CA 0.490 63.568 63.100 -0.037 0.000 0.955 70 P CB 0.175 31.868 31.700 -0.012 0.000 1.937 71 S N -0.089 115.587 115.700 -0.039 0.000 2.552 71 S HA 0.613 5.032 4.470 -0.085 0.000 0.272 71 S C -1.092 173.485 174.600 -0.039 0.000 1.150 71 S CA -0.285 57.892 58.200 -0.037 0.000 0.849 71 S CB 1.292 64.481 63.200 -0.017 0.000 1.113 71 S HN 0.312 nan 8.310 nan 0.000 0.458 72 S N 2.945 118.608 115.700 -0.062 0.000 2.656 72 S HA 0.507 4.926 4.470 -0.085 0.000 0.273 72 S C 0.764 175.324 174.600 -0.067 0.000 1.168 72 S CA -0.513 57.653 58.200 -0.058 0.000 0.817 72 S CB 0.285 63.385 63.200 -0.167 0.000 1.146 72 S HN 1.290 nan 8.310 nan 0.000 0.475 73 W N 1.015 122.299 121.300 -0.026 0.000 2.421 73 W HA 0.034 4.643 4.660 -0.086 0.000 0.270 73 W C 1.142 177.645 176.519 -0.026 0.000 1.233 73 W CA 0.780 58.109 57.345 -0.026 0.000 1.226 73 W CB -0.860 28.581 29.460 -0.033 0.000 1.121 73 W HN 0.670 nan 8.180 nan 0.000 0.579 74 R N 1.084 120.956 120.500 -1.047 0.000 2.119 74 R HA -0.021 4.268 4.340 -0.085 0.000 0.222 74 R C 0.472 176.528 176.300 -0.407 0.000 1.088 74 R CA 1.307 56.821 56.100 -0.977 0.000 0.984 74 R CB -0.047 29.629 30.300 -1.041 0.000 0.884 74 R HN 0.410 nan 8.270 nan 0.000 0.447 75 Q N -1.250 118.384 119.800 -0.277 0.000 2.378 75 Q HA 0.140 4.429 4.340 -0.085 0.000 0.262 75 Q C -0.459 175.484 176.000 -0.095 0.000 0.978 75 Q CA -0.478 55.237 55.803 -0.147 0.000 0.918 75 Q CB 1.404 30.066 28.738 -0.127 0.000 1.415 75 Q HN -0.082 nan 8.270 nan 0.000 0.409 76 E N 1.695 121.861 120.200 -0.055 0.000 2.070 76 E HA -0.175 4.123 4.350 -0.085 0.000 0.197 76 E C -0.282 176.300 176.600 -0.030 0.000 1.004 76 E CA 1.328 57.709 56.400 -0.032 0.000 0.805 76 E CB 0.395 30.084 29.700 -0.017 0.000 0.744 76 E HN 0.392 nan 8.360 nan 0.000 0.451 77 K N 0.649 121.030 120.400 -0.032 0.000 2.483 77 K HA 0.348 4.617 4.320 -0.085 0.000 0.256 77 K C -1.230 175.353 176.600 -0.029 0.000 0.961 77 K CA -0.247 56.025 56.287 -0.024 0.000 0.873 77 K CB 1.026 33.517 32.500 -0.015 0.000 1.107 77 K HN -0.002 nan 8.250 nan 0.000 0.432 78 I N 4.498 125.051 120.570 -0.029 0.000 2.301 78 I HA 0.112 4.231 4.170 -0.085 0.000 0.292 78 I C 0.943 177.059 176.117 -0.001 0.000 1.046 78 I CA -0.154 61.131 61.300 -0.026 0.000 1.282 78 I CB 1.259 39.234 38.000 -0.040 0.000 1.409 78 I HN 0.774 nan 8.210 nan 0.000 0.484 79 T N 2.290 116.846 114.554 0.003 0.000 3.023 79 T HA 0.102 4.401 4.350 -0.085 0.000 0.253 79 T C 0.884 175.599 174.700 0.025 0.000 1.038 79 T CA -0.539 61.569 62.100 0.014 0.000 0.962 79 T CB 0.009 68.880 68.868 0.004 0.000 1.018 79 T HN 0.604 nan 8.240 nan 0.000 0.521 80 R N 2.376 122.892 120.500 0.027 0.000 2.698 80 R HA 0.335 4.623 4.340 -0.085 0.000 0.266 80 R C 0.278 176.615 176.300 0.061 0.000 1.026 80 R CA -0.048 56.071 56.100 0.032 0.000 1.102 80 R CB -0.338 29.978 30.300 0.026 0.000 0.978 80 R HN 0.260 nan 8.270 nan 0.000 0.436 81 T N -0.520 114.053 114.554 0.032 0.000 2.788 81 T HA 0.157 4.456 4.350 -0.085 0.000 0.280 81 T C 0.930 175.620 174.700 -0.016 0.000 0.984 81 T CA -0.727 61.379 62.100 0.010 0.000 0.972 81 T CB 1.042 69.902 68.868 -0.013 0.000 1.039 81 T HN 0.669 nan 8.240 nan 0.000 0.530 82 K N 0.304 120.612 120.400 -0.154 0.000 2.097 82 K HA -0.123 4.146 4.320 -0.085 0.000 0.206 82 K C 2.252 178.827 176.600 -0.041 0.000 1.049 82 K CA 1.678 57.802 56.287 -0.272 0.000 0.933 82 K CB -0.141 32.124 32.500 -0.391 0.000 0.717 82 K HN 0.661 nan 8.250 nan 0.000 0.442 83 E N 0.912 121.096 120.200 -0.027 0.000 2.106 83 E HA -0.157 4.142 4.350 -0.085 0.000 0.192 83 E C 1.689 178.291 176.600 0.004 0.000 0.984 83 E CA 1.141 57.544 56.400 0.005 0.000 0.806 83 E CB -0.001 29.694 29.700 -0.008 0.000 0.750 83 E HN 0.324 nan 8.360 nan 0.000 0.458 84 E N 0.431 120.629 120.200 -0.004 0.000 2.150 84 E HA -0.107 4.192 4.350 -0.085 0.000 0.193 84 E C 2.043 178.636 176.600 -0.010 0.000 0.985 84 E CA 0.829 57.221 56.400 -0.013 0.000 0.814 84 E CB -0.119 29.575 29.700 -0.011 0.000 0.752 84 E HN 0.285 nan 8.360 nan 0.000 0.466 85 A N 1.228 124.063 122.820 0.026 0.000 1.930 85 A HA -0.139 4.130 4.320 -0.085 0.000 0.217 85 A C 2.141 179.733 177.584 0.014 0.000 1.175 85 A CA 0.838 52.900 52.037 0.043 0.000 0.627 85 A CB -0.400 18.682 19.000 0.136 0.000 0.815 85 A HN 0.213 nan 8.150 nan 0.000 0.443 86 L N 0.659 121.900 121.223 0.030 0.000 2.093 86 L HA -0.153 4.136 4.340 -0.085 0.000 0.208 86 L C 2.398 179.262 176.870 -0.011 0.000 1.085 86 L CA 2.629 57.487 54.840 0.029 0.000 0.755 86 L CB -0.615 41.515 42.059 0.118 0.000 0.904 86 L HN 0.666 nan 8.230 nan 0.000 0.435 87 E N -0.360 119.822 120.200 -0.030 0.000 2.077 87 E HA -0.245 4.054 4.350 -0.085 0.000 0.193 87 E C 2.123 178.638 176.600 -0.141 0.000 0.989 87 E CA 1.756 58.114 56.400 -0.069 0.000 0.800 87 E CB -0.481 29.179 29.700 -0.066 0.000 0.746 87 E HN 0.603 nan 8.360 nan 0.000 0.452 88 L N 0.576 121.698 121.223 -0.169 0.000 2.017 88 L HA -0.174 4.115 4.340 -0.085 0.000 0.208 88 L C 2.813 179.456 176.870 -0.378 0.000 1.073 88 L CA 0.672 55.304 54.840 -0.346 0.000 0.745 88 L CB -0.413 41.499 42.059 -0.246 0.000 0.894 88 L HN 0.245 nan 8.230 nan 0.000 0.432 89 I N 0.403 120.917 120.570 -0.094 0.000 2.163 89 I HA -0.306 3.813 4.170 -0.085 0.000 0.243 89 I C 2.237 178.353 176.117 -0.001 0.000 1.085 89 I CA 1.588 62.915 61.300 0.045 0.000 1.347 89 I CB -1.167 36.841 38.000 0.013 0.000 1.044 89 I HN 0.394 nan 8.210 nan 0.000 0.408 90 N N 1.049 119.721 118.700 -0.047 0.000 2.223 90 N HA -0.113 4.576 4.740 -0.085 0.000 0.185 90 N C 1.923 177.390 175.510 -0.072 0.000 1.016 90 N CA 1.416 54.445 53.050 -0.035 0.000 0.863 90 N CB -0.568 37.900 38.487 -0.032 0.000 0.983 90 N HN 0.436 nan 8.380 nan 0.000 0.429 91 G N -0.257 108.436 108.800 -0.178 0.000 2.402 91 G HA2 -0.216 3.693 3.960 -0.085 0.000 0.216 91 G HA3 -0.216 3.693 3.960 -0.085 0.000 0.216 91 G C 1.149 175.942 174.900 -0.178 0.000 1.162 91 G CA 0.393 45.355 45.100 -0.230 0.000 0.777 91 G HN 0.251 nan 8.290 nan 0.000 0.539 92 Y N 0.757 121.006 120.300 -0.084 0.000 2.224 92 Y HA 0.039 4.538 4.550 -0.085 0.000 0.289 92 Y C 2.728 178.607 175.900 -0.034 0.000 1.146 92 Y CA 0.297 58.347 58.100 -0.083 0.000 1.182 92 Y CB -0.459 37.935 38.460 -0.110 0.000 0.983 92 Y HN 0.135 nan 8.280 nan 0.000 0.524 93 I N -0.229 120.420 120.570 0.132 0.000 2.226 93 I HA -0.310 3.808 4.170 -0.085 0.000 0.245 93 I C 2.687 178.851 176.117 0.078 0.000 1.100 93 I CA 1.563 62.926 61.300 0.105 0.000 1.374 93 I CB -0.449 37.598 38.000 0.079 0.000 1.057 93 I HN 0.261 nan 8.210 nan 0.000 0.413 94 Q N 1.933 121.758 119.800 0.042 0.000 2.084 94 Q HA -0.284 4.005 4.340 -0.085 0.000 0.202 94 Q C 2.128 178.156 176.000 0.048 0.000 0.978 94 Q CA 1.921 57.744 55.803 0.033 0.000 0.844 94 Q CB -0.133 28.607 28.738 0.002 0.000 0.898 94 Q HN 0.438 nan 8.270 nan 0.000 0.426 95 K N -0.052 120.378 120.400 0.050 0.000 2.097 95 K HA -0.062 4.207 4.320 -0.085 0.000 0.205 95 K C 2.224 178.874 176.600 0.083 0.000 1.050 95 K CA 1.038 57.362 56.287 0.062 0.000 0.938 95 K CB -0.086 32.455 32.500 0.070 0.000 0.718 95 K HN 0.245 nan 8.250 nan 0.000 0.442 96 I N 0.905 121.536 120.570 0.102 0.000 2.252 96 I HA -0.247 3.872 4.170 -0.085 0.000 0.245 96 I C 2.019 178.200 176.117 0.106 0.000 1.102 96 I CA 1.219 62.590 61.300 0.119 0.000 1.385 96 I CB -0.083 38.013 38.000 0.160 0.000 1.064 96 I HN 0.106 nan 8.210 nan 0.000 0.414 97 K N 0.497 120.955 120.400 0.097 0.000 2.288 97 K HA -0.088 4.181 4.320 -0.085 0.000 0.201 97 K C 2.192 178.844 176.600 0.087 0.000 1.048 97 K CA 1.572 57.915 56.287 0.092 0.000 0.956 97 K CB -0.095 32.457 32.500 0.087 0.000 0.746 97 K HN 0.391 nan 8.250 nan 0.000 0.461 98 S N -0.643 115.104 115.700 0.077 0.000 2.470 98 S HA 0.044 4.463 4.470 -0.085 0.000 0.225 98 S C 1.558 176.196 174.600 0.064 0.000 1.006 98 S CA 0.709 58.949 58.200 0.068 0.000 0.934 98 S CB 0.189 63.422 63.200 0.056 0.000 0.778 98 S HN 0.414 nan 8.310 nan 0.000 0.517 99 G N 0.873 109.715 108.800 0.069 0.000 2.175 99 G HA2 -0.256 3.653 3.960 -0.085 0.000 0.244 99 G HA3 -0.256 3.653 3.960 -0.085 0.000 0.244 99 G C 0.571 175.507 174.900 0.060 0.000 0.982 99 G CA 0.369 45.508 45.100 0.065 0.000 0.641 99 G HN 0.503 nan 8.290 nan 0.000 0.527 100 E N -0.197 120.039 120.200 0.059 0.000 2.204 100 E HA 0.001 4.300 4.350 -0.085 0.000 0.194 100 E C 0.694 177.333 176.600 0.065 0.000 0.989 100 E CA 0.890 57.323 56.400 0.055 0.000 0.824 100 E CB 0.097 29.826 29.700 0.048 0.000 0.756 100 E HN 0.567 nan 8.360 nan 0.000 0.477 101 E N 0.668 120.914 120.200 0.077 0.000 2.393 101 E HA 0.104 4.403 4.350 -0.085 0.000 0.273 101 E C -1.255 175.401 176.600 0.094 0.000 0.918 101 E CA -0.488 55.965 56.400 0.087 0.000 0.773 101 E CB 1.775 31.538 29.700 0.104 0.000 1.275 101 E HN 0.125 nan 8.360 nan 0.000 0.451 102 D N 0.551 121.008 120.400 0.094 0.000 2.228 102 D HA 0.128 4.717 4.640 -0.085 0.000 0.247 102 D C 0.804 177.186 176.300 0.138 0.000 0.995 102 D CA -0.562 53.510 54.000 0.120 0.000 0.903 102 D CB 1.313 42.175 40.800 0.105 0.000 1.205 102 D HN 0.287 nan 8.370 nan 0.000 0.459 103 F N 1.204 121.179 119.950 0.041 0.000 2.091 103 F HA -0.221 4.254 4.527 -0.087 0.000 0.299 103 F C 2.020 177.832 175.800 0.020 0.000 1.103 103 F CA 1.880 59.900 58.000 0.032 0.000 1.228 103 F CB 0.067 39.087 39.000 0.034 0.000 0.984 103 F HN 0.346 nan 8.300 nan 0.000 0.477 104 E N 0.124 120.498 120.200 0.291 0.000 2.051 104 E HA -0.197 4.102 4.350 -0.085 0.000 0.192 104 E C 2.520 179.144 176.600 0.040 0.000 0.991 104 E CA 1.737 58.240 56.400 0.172 0.000 0.799 104 E CB -0.789 28.993 29.700 0.136 0.000 0.748 104 E HN 0.498 nan 8.360 nan 0.000 0.449 105 S N 0.405 116.124 115.700 0.033 0.000 2.368 105 S HA -0.149 4.270 4.470 -0.085 0.000 0.225 105 S C 2.073 176.650 174.600 -0.038 0.000 1.030 105 S CA 1.013 59.213 58.200 0.000 0.000 0.999 105 S CB -0.594 62.625 63.200 0.031 0.000 0.844 105 S HN 0.194 nan 8.310 nan 0.000 0.459 106 L N 1.328 122.529 121.223 -0.037 0.000 2.056 106 L HA -0.006 4.283 4.340 -0.085 0.000 0.207 106 L C 3.246 180.011 176.870 -0.174 0.000 1.078 106 L CA 1.188 56.009 54.840 -0.032 0.000 0.749 106 L CB -0.877 41.101 42.059 -0.136 0.000 0.901 106 L HN 0.492 nan 8.230 nan 0.000 0.433 107 A N -0.623 122.035 122.820 -0.270 0.000 1.898 107 A HA -0.174 4.095 4.320 -0.085 0.000 0.216 107 A C 2.488 180.007 177.584 -0.108 0.000 1.181 107 A CA 1.939 53.830 52.037 -0.243 0.000 0.620 107 A CB -0.556 18.319 19.000 -0.209 0.000 0.819 107 A HN 0.369 nan 8.150 nan 0.000 0.442 108 S N -0.255 115.388 115.700 -0.094 0.000 2.382 108 S HA -0.199 4.220 4.470 -0.085 0.000 0.228 108 S C 2.045 176.602 174.600 -0.072 0.000 1.027 108 S CA 1.743 59.891 58.200 -0.087 0.000 0.991 108 S CB -0.231 62.918 63.200 -0.086 0.000 0.823 108 S HN 0.754 nan 8.310 nan 0.000 0.469 109 Q N -1.059 118.610 119.800 -0.219 0.000 2.324 109 Q HA 0.200 4.489 4.340 -0.085 0.000 0.207 109 Q C 0.841 176.466 176.000 -0.624 0.000 0.928 109 Q CA 0.757 56.269 55.803 -0.485 0.000 0.890 109 Q CB 0.088 28.221 28.738 -1.009 0.000 1.001 109 Q HN 0.543 nan 8.270 nan 0.000 0.517 110 F N -0.282 119.636 119.950 -0.054 0.000 2.706 110 F HA 0.267 4.744 4.527 -0.084 0.000 0.308 110 F C 0.792 176.480 175.800 -0.187 0.000 1.095 110 F CA -0.449 57.457 58.000 -0.157 0.000 1.244 110 F CB 0.658 39.497 39.000 -0.269 0.000 1.063 110 F HN -0.208 nan 8.300 nan 0.000 0.582 111 S N 0.810 116.517 115.700 0.011 0.000 2.549 111 S HA 0.021 4.440 4.470 -0.085 0.000 0.279 111 S C 0.990 175.640 174.600 0.083 0.000 1.321 111 S CA -0.385 57.800 58.200 -0.025 0.000 1.054 111 S CB 0.377 63.530 63.200 -0.077 0.000 0.899 111 S HN 0.165 nan 8.310 nan 0.000 0.497 112 D N 2.510 122.893 120.400 -0.029 0.000 2.336 112 D HA 0.074 4.663 4.640 -0.085 0.000 0.229 112 D C 0.355 176.722 176.300 0.112 0.000 1.061 112 D CA 0.202 54.166 54.000 -0.060 0.000 0.875 112 D CB -0.114 40.619 40.800 -0.113 0.000 0.904 112 D HN 0.412 nan 8.370 nan 0.000 0.525 113 C N 1.209 120.611 119.300 0.170 0.000 2.365 113 C HA 0.241 4.650 4.460 -0.085 0.000 0.351 113 C C 2.210 177.347 174.990 0.246 0.000 1.240 113 C CA -0.387 58.742 59.018 0.186 0.000 2.062 113 C CB 0.737 28.555 27.740 0.129 0.000 2.387 113 C HN 0.303 nan 8.230 nan 0.000 0.537 114 S N 2.505 118.296 115.700 0.151 0.000 2.507 114 S HA -0.131 4.288 4.470 -0.085 0.000 0.235 114 S C 1.467 175.991 174.600 -0.127 0.000 0.988 114 S CA 1.246 59.410 58.200 -0.060 0.000 0.944 114 S CB -0.548 62.635 63.200 -0.028 0.000 0.762 114 S HN 1.140 nan 8.310 nan 0.000 0.526 115 S N 1.404 117.105 115.700 0.003 0.000 2.547 115 S HA 0.264 4.683 4.470 -0.085 0.000 0.235 115 S C 1.830 176.403 174.600 -0.045 0.000 0.980 115 S CA 0.378 58.589 58.200 0.017 0.000 0.941 115 S CB -0.577 62.723 63.200 0.167 0.000 0.763 115 S HN 0.722 nan 8.310 nan 0.000 0.532 116 A N 3.358 126.108 122.820 -0.115 0.000 1.978 116 A HA -0.176 4.093 4.320 -0.085 0.000 0.220 116 A C 2.221 179.657 177.584 -0.247 0.000 1.170 116 A CA 1.626 53.572 52.037 -0.152 0.000 0.636 116 A CB -0.710 18.219 19.000 -0.118 0.000 0.810 116 A HN 0.845 nan 8.150 nan 0.000 0.448 117 K N -0.673 119.527 120.400 -0.333 0.000 2.209 117 K HA 0.111 4.380 4.320 -0.085 0.000 0.204 117 K C 1.208 177.719 176.600 -0.149 0.000 1.048 117 K CA 1.293 57.411 56.287 -0.281 0.000 0.940 117 K CB -0.300 32.030 32.500 -0.283 0.000 0.729 117 K HN 0.296 nan 8.250 nan 0.000 0.451 118 A N 1.685 124.448 122.820 -0.094 0.000 2.610 118 A HA 0.253 4.522 4.320 -0.085 0.000 0.286 118 A C -0.271 177.313 177.584 -0.000 0.000 1.306 118 A CA -0.635 51.380 52.037 -0.036 0.000 0.942 118 A CB -0.239 18.755 19.000 -0.010 0.000 1.112 118 A HN 0.347 nan 8.150 nan 0.000 0.527 119 R N -1.586 118.903 120.500 -0.019 0.000 3.641 119 R HA -0.247 4.042 4.340 -0.085 0.000 0.286 119 R C 1.102 177.460 176.300 0.096 0.000 1.153 119 R CA 0.738 56.851 56.100 0.022 0.000 0.775 119 R CB -2.424 27.899 30.300 0.038 0.000 1.215 119 R HN 1.709 nan 8.270 nan 0.000 0.474 120 G N -0.013 108.840 108.800 0.089 0.000 2.225 120 G HA2 -0.358 3.551 3.960 -0.085 0.000 0.254 120 G HA3 -0.358 3.551 3.960 -0.085 0.000 0.254 120 G C -0.042 175.021 174.900 0.271 0.000 0.988 120 G CA 0.321 45.537 45.100 0.192 0.000 0.625 120 G HN 0.547 nan 8.290 nan 0.000 0.527 121 D N 0.445 120.949 120.400 0.174 0.000 2.450 121 D HA 0.362 4.951 4.640 -0.085 0.000 0.247 121 D C 1.561 177.947 176.300 0.144 0.000 1.162 121 D CA 0.119 54.208 54.000 0.149 0.000 0.879 121 D CB 0.261 41.113 40.800 0.087 0.000 1.163 121 D HN 0.200 nan 8.370 nan 0.000 0.472 122 L N 2.968 124.286 121.223 0.158 0.000 2.664 122 L HA 0.352 4.641 4.340 -0.085 0.000 0.233 122 L C 1.423 178.365 176.870 0.119 0.000 1.113 122 L CA 0.196 55.099 54.840 0.104 0.000 0.896 122 L CB -0.497 41.587 42.059 0.041 0.000 1.163 122 L HN 0.755 nan 8.230 nan 0.000 0.497 123 G N 0.661 109.541 108.800 0.134 0.000 2.725 123 G HA2 -0.098 3.811 3.960 -0.085 0.000 0.220 123 G HA3 -0.098 3.811 3.960 -0.085 0.000 0.220 123 G C -0.327 174.684 174.900 0.185 0.000 1.357 123 G CA -0.427 44.745 45.100 0.119 0.000 0.866 123 G HN 0.370 nan 8.290 nan 0.000 0.548 124 A N -0.394 122.500 122.820 0.123 0.000 2.304 124 A HA 1.031 5.300 4.320 -0.085 0.000 0.301 124 A C -0.181 177.523 177.584 0.201 0.000 1.132 124 A CA 0.687 52.758 52.037 0.057 0.000 0.819 124 A CB 0.456 19.447 19.000 -0.015 0.000 1.094 124 A HN 2.199 nan 8.150 nan 0.000 0.492 125 F N -0.977 118.993 119.950 0.033 0.000 2.686 125 F HA 0.775 5.250 4.527 -0.086 0.000 0.311 125 F C -0.239 175.686 175.800 0.208 0.000 1.128 125 F CA -0.792 57.259 58.000 0.086 0.000 0.946 125 F CB 0.865 39.910 39.000 0.075 0.000 1.336 125 F HN 0.400 nan 8.300 nan 0.000 0.457 126 S N -0.006 115.939 115.700 0.407 0.000 2.766 126 S HA 0.611 5.030 4.470 -0.085 0.000 0.307 126 S C -0.480 174.352 174.600 0.385 0.000 1.121 126 S CA -1.129 57.291 58.200 0.367 0.000 0.980 126 S CB 1.334 64.629 63.200 0.158 0.000 1.159 126 S HN 0.626 nan 8.310 nan 0.000 0.546 127 R N -0.015 120.496 120.500 0.017 0.000 2.694 127 R HA 0.408 4.697 4.340 -0.085 0.000 0.268 127 R C 1.204 177.527 176.300 0.037 0.000 1.061 127 R CA 1.040 57.100 56.100 -0.068 0.000 1.133 127 R CB 0.048 30.144 30.300 -0.340 0.000 1.020 127 R HN 1.045 nan 8.270 nan 0.000 0.475 128 G N 1.142 109.975 108.800 0.055 0.000 2.176 128 G HA2 -0.334 3.575 3.960 -0.085 0.000 0.253 128 G HA3 -0.334 3.575 3.960 -0.085 0.000 0.253 128 G C 0.678 175.610 174.900 0.053 0.000 0.979 128 G CA 0.698 45.822 45.100 0.040 0.000 0.641 128 G HN 0.625 nan 8.290 nan 0.000 0.530 129 Q N -0.387 119.472 119.800 0.098 0.000 2.324 129 Q HA 0.457 4.746 4.340 -0.085 0.000 0.207 129 Q C 1.475 177.448 176.000 -0.045 0.000 0.928 129 Q CA 0.743 56.578 55.803 0.055 0.000 0.890 129 Q CB 0.036 28.855 28.738 0.135 0.000 1.001 129 Q HN 0.451 nan 8.270 nan 0.000 0.517 130 M N 0.952 120.525 119.600 -0.045 0.000 2.762 130 M HA 0.384 4.813 4.480 -0.085 0.000 0.306 130 M C -0.470 175.800 176.300 -0.050 0.000 1.223 130 M CA -0.751 54.444 55.300 -0.175 0.000 0.896 130 M CB 1.396 33.793 32.600 -0.338 0.000 1.684 130 M HN 0.124 nan 8.290 nan 0.000 0.491 131 Q N 0.757 120.507 119.800 -0.083 0.000 2.330 131 Q HA -0.051 4.238 4.340 -0.085 0.000 0.279 131 Q C 0.732 176.785 176.000 0.089 0.000 1.024 131 Q CA 0.154 55.962 55.803 0.008 0.000 0.900 131 Q CB 0.778 29.521 28.738 0.009 0.000 1.221 131 Q HN 0.417 nan 8.270 nan 0.000 0.396 132 K N 3.965 124.415 120.400 0.084 0.000 2.052 132 K HA -0.220 4.049 4.320 -0.085 0.000 0.215 132 K C -1.047 175.628 176.600 0.124 0.000 1.053 132 K CA 2.307 58.653 56.287 0.098 0.000 0.934 132 K CB -1.098 31.444 32.500 0.069 0.000 0.717 132 K HN 0.425 nan 8.250 nan 0.000 0.450 133 P HA -0.099 nan 4.420 nan 0.000 0.215 133 P C 1.175 178.546 177.300 0.119 0.000 1.153 133 P CA 1.055 64.232 63.100 0.128 0.000 0.853 133 P CB -0.110 31.686 31.700 0.160 0.000 0.788 134 F N 0.861 120.793 119.950 -0.030 0.000 2.146 134 F HA -0.132 4.345 4.527 -0.083 0.000 0.298 134 F C 2.321 178.133 175.800 0.020 0.000 1.096 134 F CA 1.497 59.435 58.000 -0.104 0.000 1.275 134 F CB -0.471 38.363 39.000 -0.276 0.000 1.008 134 F HN -0.105 nan 8.300 nan 0.000 0.480 135 E N 0.014 120.433 120.200 0.364 0.000 2.051 135 E HA -0.250 4.049 4.350 -0.085 0.000 0.192 135 E C 1.819 178.649 176.600 0.384 0.000 0.991 135 E CA 1.786 58.463 56.400 0.461 0.000 0.799 135 E CB -0.288 29.631 29.700 0.365 0.000 0.748 135 E HN 0.347 nan 8.360 nan 0.000 0.449 136 D N 0.420 120.943 120.400 0.206 0.000 2.104 136 D HA -0.175 4.414 4.640 -0.085 0.000 0.194 136 D C 1.859 178.210 176.300 0.085 0.000 0.994 136 D CA 1.569 55.652 54.000 0.138 0.000 0.830 136 D CB -0.414 40.431 40.800 0.075 0.000 0.959 136 D HN 0.347 nan 8.370 nan 0.000 0.452 137 A N 0.536 123.354 122.820 -0.003 0.000 1.873 137 A HA -0.144 4.125 4.320 -0.085 0.000 0.215 137 A C 2.465 179.970 177.584 -0.132 0.000 1.186 137 A CA 1.889 53.862 52.037 -0.106 0.000 0.616 137 A CB -0.618 18.270 19.000 -0.185 0.000 0.823 137 A HN 0.164 nan 8.150 nan 0.000 0.442 138 S N -0.692 114.913 115.700 -0.158 0.000 2.370 138 S HA -0.134 4.285 4.470 -0.085 0.000 0.226 138 S C 1.475 175.905 174.600 -0.283 0.000 1.033 138 S CA 1.607 59.673 58.200 -0.224 0.000 1.011 138 S CB -0.526 62.616 63.200 -0.096 0.000 0.852 138 S HN 0.553 nan 8.310 nan 0.000 0.457 139 F N 1.059 120.987 119.950 -0.037 0.000 2.661 139 F HA 0.220 4.695 4.527 -0.085 0.000 0.298 139 F C 2.128 177.900 175.800 -0.048 0.000 1.137 139 F CA 0.433 58.404 58.000 -0.048 0.000 1.454 139 F CB -0.163 38.825 39.000 -0.021 0.000 1.103 139 F HN 0.183 nan 8.300 nan 0.000 0.577 140 A N -0.403 122.453 122.820 0.060 0.000 2.195 140 A HA 0.254 4.523 4.320 -0.085 0.000 0.210 140 A C 0.877 178.448 177.584 -0.023 0.000 1.165 140 A CA -0.032 52.011 52.037 0.009 0.000 0.806 140 A CB -0.355 18.614 19.000 -0.052 0.000 0.847 140 A HN 0.167 nan 8.150 nan 0.000 0.482 141 L N 0.687 121.874 121.223 -0.060 0.000 2.395 141 L HA 0.336 4.625 4.340 -0.085 0.000 0.269 141 L C 0.520 177.371 176.870 -0.031 0.000 1.133 141 L CA -0.421 54.388 54.840 -0.052 0.000 0.812 141 L CB 0.854 42.848 42.059 -0.108 0.000 1.125 141 L HN 0.283 nan 8.230 nan 0.000 0.452 142 R N 0.381 120.886 120.500 0.009 0.000 2.674 142 R HA 0.363 4.652 4.340 -0.085 0.000 0.266 142 R C -0.437 175.841 176.300 -0.037 0.000 1.016 142 R CA -0.828 55.271 56.100 -0.002 0.000 1.062 142 R CB 1.096 31.414 30.300 0.031 0.000 1.142 142 R HN 0.497 nan 8.270 nan 0.000 0.517 143 T N 1.179 115.704 114.554 -0.048 0.000 2.866 143 T HA 0.111 4.409 4.350 -0.085 0.000 0.293 143 T C 1.226 175.895 174.700 -0.052 0.000 1.005 143 T CA 1.548 63.611 62.100 -0.062 0.000 1.162 143 T CB 0.412 69.248 68.868 -0.054 0.000 0.968 143 T HN 0.894 nan 8.240 nan 0.000 0.530 144 G N 3.024 111.782 108.800 -0.069 0.000 2.199 144 G HA2 -0.207 3.701 3.960 -0.085 0.000 0.254 144 G HA3 -0.207 3.701 3.960 -0.085 0.000 0.254 144 G C -0.025 174.842 174.900 -0.056 0.000 0.982 144 G CA -0.048 45.015 45.100 -0.062 0.000 0.632 144 G HN 0.698 nan 8.290 nan 0.000 0.529 145 E N -0.059 120.114 120.200 -0.047 0.000 2.319 145 E HA 0.614 4.912 4.350 -0.085 0.000 0.268 145 E C 0.169 176.734 176.600 -0.058 0.000 1.050 145 E CA -0.431 55.959 56.400 -0.016 0.000 0.878 145 E CB 1.256 30.978 29.700 0.038 0.000 1.066 145 E HN 0.367 nan 8.360 nan 0.000 0.406 146 M N 1.787 121.374 119.600 -0.021 0.000 2.456 146 M HA 0.250 4.679 4.480 -0.085 0.000 0.324 146 M C -0.281 176.016 176.300 -0.005 0.000 1.124 146 M CA -0.440 54.842 55.300 -0.029 0.000 0.959 146 M CB 1.570 34.188 32.600 0.029 0.000 1.692 146 M HN 0.613 nan 8.290 nan 0.000 0.444 147 S N 2.847 118.534 115.700 -0.022 0.000 2.661 147 S HA 0.803 5.222 4.470 -0.085 0.000 0.265 147 S C 0.234 174.835 174.600 0.001 0.000 1.225 147 S CA -0.336 57.834 58.200 -0.050 0.000 0.986 147 S CB 1.126 64.274 63.200 -0.087 0.000 1.008 147 S HN 0.869 nan 8.310 nan 0.000 0.565 148 G N -0.499 108.286 108.800 -0.025 0.000 2.606 148 G HA2 0.602 4.511 3.960 -0.085 0.000 0.262 148 G HA3 0.602 4.511 3.960 -0.085 0.000 0.262 148 G C -3.070 171.851 174.900 0.035 0.000 1.394 148 G CA -2.059 43.056 45.100 0.025 0.000 1.044 148 G HN 0.587 nan 8.290 nan 0.000 0.553 149 P HA 0.274 nan 4.420 nan 0.000 0.267 149 P C -0.683 176.603 177.300 -0.023 0.000 1.209 149 P CA -0.040 63.038 63.100 -0.036 0.000 0.763 149 P CB 1.156 32.828 31.700 -0.047 0.000 0.816 150 V N 5.658 125.534 119.914 -0.064 0.000 2.444 150 V HA 0.362 4.431 4.120 -0.085 0.000 0.294 150 V C -0.276 175.864 176.094 0.077 0.000 1.022 150 V CA -0.444 61.898 62.300 0.069 0.000 0.850 150 V CB 0.663 32.508 31.823 0.036 0.000 0.992 150 V HN 0.324 nan 8.190 nan 0.000 0.426 151 F N 3.432 123.503 119.950 0.201 0.000 2.404 151 F HA 0.698 5.173 4.527 -0.087 0.000 0.345 151 F C 0.882 176.822 175.800 0.234 0.000 1.110 151 F CA -0.217 57.921 58.000 0.230 0.000 1.130 151 F CB 1.780 40.877 39.000 0.162 0.000 1.129 151 F HN 0.620 nan 8.300 nan 0.000 0.500 152 T N -2.349 112.464 114.554 0.433 0.000 2.669 152 T HA 0.304 4.603 4.350 -0.085 0.000 0.283 152 T C 0.286 175.148 174.700 0.270 0.000 1.019 152 T CA -0.785 61.509 62.100 0.323 0.000 1.039 152 T CB 1.429 70.493 68.868 0.328 0.000 1.374 152 T HN 0.328 nan 8.240 nan 0.000 0.523 153 D N 0.411 120.922 120.400 0.185 0.000 2.312 153 D HA 0.073 4.662 4.640 -0.085 0.000 0.211 153 D C 1.916 178.267 176.300 0.085 0.000 0.964 153 D CA 0.733 54.812 54.000 0.131 0.000 0.877 153 D CB -0.089 40.763 40.800 0.086 0.000 0.924 153 D HN 0.451 nan 8.370 nan 0.000 0.515 154 S N -0.601 115.162 115.700 0.106 0.000 2.446 154 S HA 0.304 4.723 4.470 -0.085 0.000 0.225 154 S C 1.284 175.818 174.600 -0.110 0.000 1.016 154 S CA 0.643 58.856 58.200 0.022 0.000 0.943 154 S CB 0.868 64.122 63.200 0.091 0.000 0.786 154 S HN 0.497 nan 8.310 nan 0.000 0.508 155 G N 0.626 109.399 108.800 -0.045 0.000 2.366 155 G HA2 0.160 4.069 3.960 -0.085 0.000 0.190 155 G HA3 0.160 4.069 3.960 -0.085 0.000 0.190 155 G C -1.707 173.196 174.900 0.005 0.000 1.299 155 G CA -0.923 44.094 45.100 -0.138 0.000 1.056 155 G HN 0.185 nan 8.290 nan 0.000 0.468 156 I N 1.524 122.017 120.570 -0.128 0.000 2.404 156 I HA 0.570 4.689 4.170 -0.085 0.000 0.293 156 I C -0.508 175.495 176.117 -0.191 0.000 0.992 156 I CA -0.769 60.404 61.300 -0.213 0.000 1.149 156 I CB 1.899 39.699 38.000 -0.333 0.000 1.315 156 I HN 0.465 nan 8.210 nan 0.000 0.446 157 H N 5.250 124.315 119.070 -0.009 0.000 2.670 157 H HA 0.655 5.160 4.556 -0.086 0.000 0.361 157 H C -0.800 174.575 175.328 0.077 0.000 1.169 157 H CA -0.676 55.447 56.048 0.126 0.000 1.198 157 H CB 2.093 32.055 29.762 0.333 0.000 1.700 157 H HN 0.385 nan 8.280 nan 0.000 0.542 158 I N 2.611 123.353 120.570 0.287 0.000 2.436 158 I HA 0.328 4.447 4.170 -0.085 0.000 0.289 158 I C -0.661 175.690 176.117 0.391 0.000 1.010 158 I CA -0.365 61.091 61.300 0.260 0.000 1.098 158 I CB 1.265 39.410 38.000 0.242 0.000 1.266 158 I HN 0.294 nan 8.210 nan 0.000 0.434 159 I N 6.631 127.322 120.570 0.201 0.000 2.474 159 I HA 0.414 4.533 4.170 -0.085 0.000 0.294 159 I C -0.975 175.092 176.117 -0.083 0.000 1.005 159 I CA -0.881 60.467 61.300 0.079 0.000 1.113 159 I CB 2.249 40.109 38.000 -0.234 0.000 1.289 159 I HN 0.321 nan 8.210 nan 0.000 0.436 160 L N 6.505 127.568 121.223 -0.266 0.000 2.343 160 L HA 0.482 4.770 4.340 -0.085 0.000 0.278 160 L C -0.301 176.409 176.870 -0.265 0.000 0.996 160 L CA -0.337 54.231 54.840 -0.452 0.000 0.831 160 L CB 1.357 42.764 42.059 -1.086 0.000 1.232 160 L HN 0.553 nan 8.230 nan 0.000 0.413 161 R N 2.268 122.648 120.500 -0.200 0.000 2.267 161 R HA 0.323 4.612 4.340 -0.085 0.000 0.319 161 R C 0.463 176.675 176.300 -0.146 0.000 1.067 161 R CA 0.721 56.722 56.100 -0.166 0.000 0.936 161 R CB 0.813 31.012 30.300 -0.167 0.000 1.006 161 R HN 0.886 nan 8.270 nan 0.000 0.452 162 T N -0.173 114.307 114.554 -0.124 0.000 3.014 162 T HA 0.232 4.531 4.350 -0.085 0.000 0.250 162 T C 0.323 174.973 174.700 -0.083 0.000 1.060 162 T CA 0.047 62.090 62.100 -0.095 0.000 1.040 162 T CB 0.354 69.180 68.868 -0.069 0.000 0.971 162 T HN 0.615 nan 8.240 nan 0.000 0.497 163 E N 0.000 120.138 120.200 -0.104 0.000 2.725 163 E HA 0.000 4.299 4.350 -0.085 0.000 0.291 163 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 163 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440