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 2xp7_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSXXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.941 176.870 0.119 0.000 1.165 7 L CA 0.000 54.888 54.840 0.079 0.000 0.813 7 L CB 0.000 42.131 42.059 0.120 0.000 0.961 8 P HA 0.113 nan 4.420 nan 0.000 0.270 8 P C -2.693 174.788 177.300 0.302 0.000 1.216 8 P CA -0.706 62.496 63.100 0.170 0.000 0.788 8 P CB -0.656 31.123 31.700 0.132 0.000 0.883 9 P HA 0.135 nan 4.420 nan 0.000 0.266 9 P C 0.940 178.168 177.300 -0.120 0.000 1.215 9 P CA 1.287 64.419 63.100 0.053 0.000 0.763 9 P CB -0.115 31.595 31.700 0.015 0.000 0.806 10 G N 1.465 110.161 108.800 -0.175 0.000 2.176 10 G HA2 -0.214 3.749 3.960 0.005 0.000 0.232 10 G HA3 -0.214 3.749 3.960 0.005 0.000 0.232 10 G C -0.488 174.146 174.900 -0.443 0.000 0.986 10 G CA -0.748 44.002 45.100 -0.584 0.000 0.643 10 G HN 0.407 nan 8.290 nan 0.000 0.522 11 W N 2.117 123.379 121.300 -0.063 0.000 2.361 11 W HA 0.610 5.273 4.660 0.004 0.000 0.309 11 W C 0.543 177.134 176.519 0.120 0.000 1.122 11 W CA -0.363 56.992 57.345 0.018 0.000 1.208 11 W CB 0.894 30.366 29.460 0.020 0.000 1.246 11 W HN 0.346 nan 8.180 nan 0.000 0.490 12 E N 3.414 123.881 120.200 0.445 0.000 2.312 12 E HA 0.384 4.737 4.350 0.005 0.000 0.267 12 E C -1.189 175.554 176.600 0.238 0.000 0.894 12 E CA -1.101 55.483 56.400 0.308 0.000 0.773 12 E CB 1.929 31.785 29.700 0.260 0.000 1.241 12 E HN 0.382 nan 8.360 nan 0.000 0.432 13 K N 1.782 122.225 120.400 0.071 0.000 2.144 13 K HA 0.635 4.958 4.320 0.005 0.000 0.270 13 K C -1.196 175.240 176.600 -0.273 0.000 1.005 13 K CA -0.232 55.926 56.287 -0.215 0.000 0.932 13 K CB 1.376 33.765 32.500 -0.185 0.000 1.021 13 K HN 0.599 nan 8.250 nan 0.000 0.462 14 A N 3.087 125.588 122.820 -0.532 0.000 2.524 14 A HA 0.703 5.026 4.320 0.005 0.000 0.289 14 A C -1.635 175.699 177.584 -0.416 0.000 1.248 14 A CA -0.990 50.727 52.037 -0.533 0.000 0.712 14 A CB 1.494 19.976 19.000 -0.864 0.000 1.312 14 A HN 0.780 nan 8.150 nan 0.000 0.441 15 M N 0.473 119.987 119.600 -0.143 0.000 2.327 15 M HA 0.566 5.049 4.480 0.005 0.000 0.298 15 M C -0.254 176.261 176.300 0.360 0.000 1.065 15 M CA -0.112 55.261 55.300 0.122 0.000 0.916 15 M CB 2.071 34.706 32.600 0.058 0.000 1.630 15 M HN 0.803 nan 8.290 nan 0.000 0.442 16 S N 3.328 119.290 115.700 0.437 0.000 2.510 16 S HA 0.261 4.734 4.470 0.005 0.000 0.279 16 S C 1.117 175.824 174.600 0.177 0.000 1.284 16 S CA -0.230 58.154 58.200 0.305 0.000 1.059 16 S CB 0.426 63.856 63.200 0.384 0.000 0.901 16 S HN 0.839 nan 8.310 nan 0.000 0.491 17 R N 3.290 123.858 120.500 0.113 0.000 2.096 17 R HA -0.030 4.313 4.340 0.005 0.000 0.235 17 R C 2.352 178.690 176.300 0.062 0.000 1.127 17 R CA 1.353 57.494 56.100 0.069 0.000 0.968 17 R CB -1.175 29.147 30.300 0.038 0.000 0.861 17 R HN 0.633 nan 8.270 nan 0.000 0.440 18 S N 0.302 116.044 115.700 0.070 0.000 2.371 18 S HA -0.063 4.410 4.470 0.005 0.000 0.224 18 S C 1.744 176.387 174.600 0.070 0.000 1.029 18 S CA 1.668 59.907 58.200 0.065 0.000 0.978 18 S CB 0.139 63.382 63.200 0.071 0.000 0.833 18 S HN 0.517 nan 8.310 nan 0.000 0.466 19 S N -1.891 113.871 115.700 0.103 0.000 2.631 19 S HA 0.491 4.964 4.470 0.005 0.000 0.246 19 S C 1.402 176.048 174.600 0.076 0.000 1.068 19 S CA 0.518 58.764 58.200 0.078 0.000 0.995 19 S CB 0.645 63.878 63.200 0.055 0.000 0.944 19 S HN 0.688 nan 8.310 nan 0.000 0.529 20 G N 1.709 110.580 108.800 0.119 0.000 2.195 20 G HA2 -0.261 3.703 3.960 0.005 0.000 0.246 20 G HA3 -0.261 3.703 3.960 0.005 0.000 0.246 20 G C 0.130 175.104 174.900 0.123 0.000 0.984 20 G CA -0.039 45.123 45.100 0.103 0.000 0.633 20 G HN 0.546 nan 8.290 nan 0.000 0.525 21 R N 0.491 121.087 120.500 0.161 0.000 2.539 21 R HA 0.511 4.854 4.340 0.005 0.000 0.275 21 R C 1.331 177.837 176.300 0.344 0.000 1.077 21 R CA 0.182 56.392 56.100 0.183 0.000 1.097 21 R CB 1.175 31.511 30.300 0.060 0.000 1.018 21 R HN 0.655 nan 8.270 nan 0.000 0.483 22 V N 1.952 122.004 119.914 0.230 0.000 3.096 22 V HA 0.291 4.415 4.120 0.005 0.000 0.306 22 V C -0.578 175.721 176.094 0.342 0.000 1.088 22 V CA -0.017 62.371 62.300 0.146 0.000 1.129 22 V CB 0.431 32.228 31.823 -0.043 0.000 1.014 22 V HN 0.830 nan 8.190 nan 0.000 0.486 23 Y N 1.240 121.479 120.300 -0.101 0.000 2.689 23 Y HA 0.796 5.350 4.550 0.007 0.000 0.333 23 Y C -1.821 173.852 175.900 -0.379 0.000 1.208 23 Y CA -1.864 56.185 58.100 -0.084 0.000 1.055 23 Y CB 1.233 39.542 38.460 -0.251 0.000 1.304 23 Y HN 0.610 nan 8.280 nan 0.000 0.455 24 Y N 1.825 122.223 120.300 0.163 0.000 2.429 24 Y HA 0.613 5.165 4.550 0.004 0.000 0.342 24 Y C -1.078 175.140 175.900 0.530 0.000 1.004 24 Y CA -1.422 56.796 58.100 0.197 0.000 1.075 24 Y CB 1.974 40.468 38.460 0.056 0.000 1.214 24 Y HN 0.701 nan 8.280 nan 0.000 0.455 25 F N 3.211 123.433 119.950 0.452 0.000 2.540 25 F HA 0.507 5.037 4.527 0.005 0.000 0.317 25 F C -0.955 174.891 175.800 0.077 0.000 1.104 25 F CA -0.716 57.455 58.000 0.286 0.000 0.913 25 F CB 1.272 40.337 39.000 0.110 0.000 1.170 25 F HN 0.474 nan 8.300 nan 0.000 0.450 26 N N 3.749 121.587 118.700 -1.436 0.000 2.476 26 N HA 0.113 4.856 4.740 0.005 0.000 0.257 26 N C 0.199 174.837 175.510 -1.453 0.000 0.970 26 N CA -0.336 51.762 53.050 -1.588 0.000 0.938 26 N CB 0.730 37.971 38.487 -2.076 0.000 1.144 26 N HN 0.931 nan 8.380 nan 0.000 0.500 27 H N 2.575 121.153 119.070 -0.820 0.000 2.556 27 H HA 0.208 4.766 4.556 0.004 0.000 0.268 27 H C 1.069 176.258 175.328 -0.232 0.000 0.996 27 H CA 0.713 56.551 56.048 -0.349 0.000 1.157 27 H CB 0.173 29.986 29.762 0.084 0.000 1.355 27 H HN 0.500 nan 8.280 nan 0.000 0.597 28 I N 0.361 120.603 120.570 -0.547 0.000 2.867 28 I HA -0.046 4.127 4.170 0.005 0.000 0.265 28 I C 1.906 177.873 176.117 -0.248 0.000 1.162 28 I CA 1.182 62.295 61.300 -0.311 0.000 1.471 28 I CB 0.184 37.980 38.000 -0.340 0.000 1.123 28 I HN 0.501 nan 8.210 nan 0.000 0.440 29 T N -3.896 110.432 114.554 -0.378 0.000 3.001 29 T HA 0.209 4.563 4.350 0.005 0.000 0.251 29 T C 0.768 175.325 174.700 -0.238 0.000 1.040 29 T CA 0.132 62.060 62.100 -0.287 0.000 0.985 29 T CB -0.322 68.348 68.868 -0.330 0.000 1.011 29 T HN 0.314 nan 8.240 nan 0.000 0.509 30 N N 0.940 119.434 118.700 -0.344 0.000 2.753 30 N HA -0.163 4.580 4.740 0.005 0.000 0.251 30 N C 0.162 175.576 175.510 -0.160 0.000 1.097 30 N CA 0.102 53.028 53.050 -0.207 0.000 0.786 30 N CB -1.400 37.158 38.487 0.119 0.000 1.137 30 N HN 0.805 nan 8.380 nan 0.000 0.566 31 A N 0.715 123.350 122.820 -0.309 0.000 2.462 31 A HA 0.540 4.863 4.320 0.005 0.000 0.243 31 A C 0.591 178.175 177.584 0.000 0.000 1.076 31 A CA 0.513 52.482 52.037 -0.113 0.000 0.773 31 A CB 0.444 19.395 19.000 -0.082 0.000 1.010 31 A HN 0.364 nan 8.150 nan 0.000 0.493 32 S N 1.367 117.194 115.700 0.211 0.000 2.548 32 S HA 0.753 5.226 4.470 0.005 0.000 0.286 32 S C -0.803 173.937 174.600 0.233 0.000 1.098 32 S CA -0.767 57.654 58.200 0.368 0.000 0.930 32 S CB 1.618 65.048 63.200 0.383 0.000 1.070 32 S HN 1.061 nan 8.310 nan 0.000 0.480 33 Q N 0.256 120.222 119.800 0.275 0.000 2.534 33 Q HA 0.432 4.775 4.340 0.005 0.000 0.290 33 Q C -0.960 175.125 176.000 0.142 0.000 0.991 33 Q CA -1.148 54.717 55.803 0.103 0.000 0.783 33 Q CB 0.470 29.303 28.738 0.158 0.000 1.470 33 Q HN 0.672 nan 8.270 nan 0.000 0.406 34 W N 0.659 122.118 121.300 0.264 0.000 2.443 34 W HA 0.053 4.715 4.660 0.004 0.000 0.296 34 W C 0.148 176.843 176.519 0.295 0.000 1.202 34 W CA 0.357 57.873 57.345 0.286 0.000 1.312 34 W CB 0.279 29.840 29.460 0.168 0.000 1.120 34 W HN 0.591 nan 8.180 nan 0.000 0.536 35 E N 0.996 121.391 120.200 0.325 0.000 2.398 35 E HA 0.044 4.397 4.350 0.005 0.000 0.263 35 E C 0.161 176.591 176.600 -0.283 0.000 1.046 35 E CA -0.372 56.073 56.400 0.075 0.000 0.908 35 E CB 0.276 29.976 29.700 0.001 0.000 0.963 35 E HN -0.057 nan 8.360 nan 0.000 0.431 36 R N 3.503 123.696 120.500 -0.511 0.000 2.537 36 R HA 0.085 4.428 4.340 0.005 0.000 0.280 36 R C -1.961 173.867 176.300 -0.788 0.000 1.058 36 R CA -1.317 54.111 56.100 -1.120 0.000 1.057 36 R CB 0.154 30.045 30.300 -0.682 0.000 0.973 36 R HN 0.339 nan 8.270 nan 0.000 0.438 37 P HA -0.072 nan 4.420 nan 0.000 0.264 37 P C -0.404 176.585 177.300 -0.517 0.000 1.193 37 P CA 0.438 62.981 63.100 -0.928 0.000 0.763 37 P CB 0.740 31.415 31.700 -1.707 0.000 0.810 52 P HA 0.179 nan 4.420 nan 0.000 0.268 52 P C 0.254 177.680 177.300 0.211 0.000 1.205 52 P CA 0.086 63.251 63.100 0.108 0.000 0.771 52 P CB 1.269 32.991 31.700 0.036 0.000 0.858 53 A N 3.752 126.651 122.820 0.132 0.000 1.969 53 A HA -0.069 4.255 4.320 0.005 0.000 0.218 53 A C 1.067 178.795 177.584 0.239 0.000 1.169 53 A CA 1.047 53.168 52.037 0.139 0.000 0.635 53 A CB -0.179 18.861 19.000 0.066 0.000 0.810 53 A HN 0.650 nan 8.150 nan 0.000 0.445 54 R N -1.487 119.095 120.500 0.137 0.000 2.673 54 R HA 0.528 4.871 4.340 0.005 0.000 0.281 54 R C -1.301 174.821 176.300 -0.298 0.000 0.991 54 R CA -0.299 55.787 56.100 -0.023 0.000 0.896 54 R CB 2.574 32.846 30.300 -0.048 0.000 1.201 54 R HN 0.238 nan 8.270 nan 0.000 0.457 55 V N -1.056 118.446 119.914 -0.687 0.000 3.102 55 V HA 0.702 4.825 4.120 0.005 0.000 0.312 55 V C -0.879 174.725 176.094 -0.817 0.000 1.135 55 V CA -1.152 60.685 62.300 -0.771 0.000 1.022 55 V CB 2.241 33.449 31.823 -1.026 0.000 1.056 55 V HN 0.775 nan 8.190 nan 0.000 0.436 56 R N 0.674 120.870 120.500 -0.506 0.000 2.534 56 R HA 0.813 5.156 4.340 0.005 0.000 0.301 56 R C -1.658 174.532 176.300 -0.183 0.000 0.961 56 R CA -0.172 55.739 56.100 -0.316 0.000 0.871 56 R CB 1.613 31.815 30.300 -0.164 0.000 1.170 56 R HN 1.003 nan 8.270 nan 0.000 0.446 57 C N 1.795 121.117 119.300 0.036 0.000 2.797 57 C HA 0.599 5.062 4.460 0.005 0.000 0.306 57 C C -0.363 174.746 174.990 0.199 0.000 1.207 57 C CA -0.540 58.554 59.018 0.126 0.000 1.507 57 C CB 2.365 30.285 27.740 0.300 0.000 2.028 57 C HN 0.902 nan 8.230 nan 0.000 0.475 58 S N 0.021 115.799 115.700 0.129 0.000 2.690 58 S HA 0.787 5.260 4.470 0.005 0.000 0.291 58 S C -0.749 174.153 174.600 0.503 0.000 1.138 58 S CA -0.523 57.860 58.200 0.304 0.000 1.013 58 S CB 1.157 64.544 63.200 0.312 0.000 1.053 58 S HN 0.992 nan 8.310 nan 0.000 0.539 59 H N -1.223 118.178 119.070 0.552 0.000 3.008 59 H HA 0.742 5.301 4.556 0.005 0.000 0.354 59 H C -1.689 173.920 175.328 0.467 0.000 1.252 59 H CA -1.194 55.227 56.048 0.620 0.000 1.117 59 H CB 0.963 31.117 29.762 0.653 0.000 1.857 59 H HN 0.523 nan 8.280 nan 0.000 0.547 60 L N 3.032 124.324 121.223 0.114 0.000 2.372 60 L HA 0.449 4.792 4.340 0.005 0.000 0.274 60 L C -1.728 175.032 176.870 -0.183 0.000 0.988 60 L CA -1.200 53.535 54.840 -0.176 0.000 0.833 60 L CB 1.430 43.371 42.059 -0.197 0.000 1.236 60 L HN 0.671 nan 8.230 nan 0.000 0.410 61 L N 6.149 127.178 121.223 -0.323 0.000 2.307 61 L HA 0.618 4.961 4.340 0.005 0.000 0.284 61 L C -1.182 175.600 176.870 -0.146 0.000 1.023 61 L CA -0.176 54.491 54.840 -0.288 0.000 0.810 61 L CB 1.806 43.665 42.059 -0.333 0.000 1.231 61 L HN 0.366 nan 8.230 nan 0.000 0.423 62 V N 5.609 125.450 119.914 -0.122 0.000 2.357 62 V HA 0.423 4.547 4.120 0.005 0.000 0.284 62 V C 0.160 176.200 176.094 -0.089 0.000 1.018 62 V CA -0.813 61.453 62.300 -0.057 0.000 0.841 62 V CB 1.147 32.975 31.823 0.007 0.000 0.991 62 V HN 0.722 nan 8.190 nan 0.000 0.437 63 K N 3.465 123.801 120.400 -0.107 0.000 2.154 63 K HA 0.557 4.880 4.320 0.005 0.000 0.264 63 K C -0.434 176.105 176.600 -0.102 0.000 1.008 63 K CA -0.454 55.732 56.287 -0.167 0.000 0.937 63 K CB 0.943 33.343 32.500 -0.165 0.000 1.002 63 K HN 0.976 nan 8.250 nan 0.000 0.469 64 H N -2.876 116.180 119.070 -0.024 0.000 2.931 64 H HA 0.181 4.740 4.556 0.005 0.000 0.331 64 H C 0.753 176.078 175.328 -0.005 0.000 1.273 64 H CA -0.666 55.374 56.048 -0.014 0.000 1.171 64 H CB 0.746 30.511 29.762 0.004 0.000 1.898 64 H HN 0.475 nan 8.280 nan 0.000 0.562 65 S N -0.835 114.983 115.700 0.196 0.000 2.419 65 S HA -0.241 4.233 4.470 0.005 0.000 0.235 65 S C 1.096 175.777 174.600 0.135 0.000 1.019 65 S CA 1.638 59.907 58.200 0.114 0.000 0.982 65 S CB -0.534 62.716 63.200 0.084 0.000 0.789 65 S HN 0.718 nan 8.310 nan 0.000 0.490 66 Q N 1.158 121.152 119.800 0.324 0.000 2.320 66 Q HA 0.298 4.641 4.340 0.005 0.000 0.201 66 Q C -0.197 175.854 176.000 0.086 0.000 0.910 66 Q CA -0.278 55.658 55.803 0.221 0.000 0.946 66 Q CB 0.334 29.233 28.738 0.268 0.000 1.062 66 Q HN 0.459 nan 8.270 nan 0.000 0.503 67 S N 1.216 116.793 115.700 -0.204 0.000 2.558 67 S HA -0.070 4.403 4.470 0.005 0.000 0.288 67 S C 1.349 175.902 174.600 -0.079 0.000 1.318 67 S CA -0.163 57.882 58.200 -0.258 0.000 1.056 67 S CB 0.718 63.709 63.200 -0.348 0.000 0.853 67 S HN 0.509 nan 8.310 nan 0.000 0.505 68 R N 2.918 123.395 120.500 -0.039 0.000 2.140 68 R HA -0.143 4.200 4.340 0.005 0.000 0.250 68 R C 0.836 177.124 176.300 -0.020 0.000 1.150 68 R CA 1.508 57.601 56.100 -0.011 0.000 0.966 68 R CB -0.047 30.256 30.300 0.004 0.000 0.869 68 R HN 0.488 nan 8.270 nan 0.000 0.445 69 R N 1.345 121.823 120.500 -0.037 0.000 2.494 69 R HA 0.270 4.613 4.340 0.005 0.000 0.284 69 R C -2.316 173.954 176.300 -0.049 0.000 1.525 69 R CA -2.121 53.960 56.100 -0.031 0.000 1.460 69 R CB 1.506 31.795 30.300 -0.019 0.000 1.134 69 R HN 0.131 nan 8.270 nan 0.000 0.592 70 P HA 0.047 nan 4.420 nan 0.000 0.246 70 P C -0.865 176.405 177.300 -0.051 0.000 1.675 70 P CA 0.409 63.473 63.100 -0.059 0.000 0.908 70 P CB 0.307 31.985 31.700 -0.036 0.000 1.890 71 S N -0.182 115.486 115.700 -0.053 0.000 2.537 71 S HA 0.661 5.134 4.470 0.005 0.000 0.271 71 S C -0.973 173.595 174.600 -0.054 0.000 1.148 71 S CA -0.322 57.850 58.200 -0.047 0.000 0.868 71 S CB 1.238 64.424 63.200 -0.024 0.000 1.115 71 S HN 0.248 nan 8.310 nan 0.000 0.461 72 S N 3.267 118.921 115.700 -0.077 0.000 2.625 72 S HA 0.502 4.975 4.470 0.005 0.000 0.271 72 S C 0.835 175.389 174.600 -0.077 0.000 1.161 72 S CA -0.744 57.399 58.200 -0.096 0.000 0.820 72 S CB 0.356 63.416 63.200 -0.234 0.000 1.137 72 S HN 1.135 nan 8.310 nan 0.000 0.470 73 W N 1.144 122.435 121.300 -0.014 0.000 2.387 73 W HA -0.040 4.623 4.660 0.005 0.000 0.272 73 W C 1.026 177.538 176.519 -0.011 0.000 1.224 73 W CA 0.901 58.238 57.345 -0.014 0.000 1.210 73 W CB -0.829 28.619 29.460 -0.019 0.000 1.125 73 W HN 0.685 nan 8.180 nan 0.000 0.572 74 R N 0.503 120.489 120.500 -0.857 0.000 2.161 74 R HA 0.078 4.421 4.340 0.005 0.000 0.213 74 R C 0.640 176.739 176.300 -0.336 0.000 1.055 74 R CA 0.705 56.302 56.100 -0.840 0.000 0.996 74 R CB 0.048 29.723 30.300 -1.043 0.000 0.901 74 R HN 0.186 nan 8.270 nan 0.000 0.456 75 Q N 0.101 119.757 119.800 -0.240 0.000 2.380 75 Q HA 0.031 4.374 4.340 0.005 0.000 0.245 75 Q C -0.468 175.478 176.000 -0.090 0.000 0.893 75 Q CA -0.150 55.569 55.803 -0.140 0.000 0.922 75 Q CB 1.865 30.514 28.738 -0.148 0.000 1.432 75 Q HN 0.032 nan 8.270 nan 0.000 0.434 76 E N 3.039 123.209 120.200 -0.051 0.000 2.070 76 E HA -0.153 4.201 4.350 0.005 0.000 0.197 76 E C -0.203 176.378 176.600 -0.031 0.000 1.004 76 E CA 1.192 57.575 56.400 -0.029 0.000 0.805 76 E CB 0.403 30.095 29.700 -0.014 0.000 0.744 76 E HN 0.322 nan 8.360 nan 0.000 0.451 77 K N 0.874 121.254 120.400 -0.033 0.000 2.450 77 K HA 0.196 4.519 4.320 0.005 0.000 0.257 77 K C -1.126 175.452 176.600 -0.037 0.000 0.953 77 K CA -0.639 55.630 56.287 -0.029 0.000 0.844 77 K CB 0.849 33.338 32.500 -0.019 0.000 1.103 77 K HN 0.003 nan 8.250 nan 0.000 0.429 78 I N 5.129 125.673 120.570 -0.043 0.000 2.379 78 I HA 0.033 4.206 4.170 0.005 0.000 0.290 78 I C 1.366 177.471 176.117 -0.020 0.000 1.063 78 I CA 0.137 61.411 61.300 -0.045 0.000 1.351 78 I CB 0.594 38.557 38.000 -0.061 0.000 1.410 78 I HN 0.771 nan 8.210 nan 0.000 0.505 79 T N 2.889 117.435 114.554 -0.013 0.000 2.985 79 T HA 0.102 4.455 4.350 0.005 0.000 0.254 79 T C 0.874 175.581 174.700 0.011 0.000 1.021 79 T CA -0.503 61.597 62.100 0.000 0.000 0.957 79 T CB 0.108 68.972 68.868 -0.007 0.000 1.047 79 T HN 0.624 nan 8.240 nan 0.000 0.511 80 R N 2.561 123.067 120.500 0.009 0.000 2.697 80 R HA 0.299 4.642 4.340 0.005 0.000 0.265 80 R C 0.248 176.577 176.300 0.050 0.000 1.009 80 R CA 0.118 56.227 56.100 0.015 0.000 1.099 80 R CB -0.383 29.921 30.300 0.005 0.000 0.965 80 R HN 0.254 nan 8.270 nan 0.000 0.428 81 T N -1.147 113.422 114.554 0.026 0.000 2.874 81 T HA 0.120 4.473 4.350 0.005 0.000 0.281 81 T C 1.048 175.738 174.700 -0.016 0.000 0.994 81 T CA -0.744 61.365 62.100 0.015 0.000 1.015 81 T CB 1.514 70.374 68.868 -0.013 0.000 1.028 81 T HN 0.813 nan 8.240 nan 0.000 0.523 82 K N 0.391 120.694 120.400 -0.163 0.000 2.113 82 K HA -0.225 4.098 4.320 0.005 0.000 0.208 82 K C 1.770 178.302 176.600 -0.113 0.000 1.047 82 K CA 2.082 58.144 56.287 -0.375 0.000 0.928 82 K CB -0.177 31.980 32.500 -0.573 0.000 0.716 82 K HN 0.726 nan 8.250 nan 0.000 0.446 83 E N 0.497 120.658 120.200 -0.065 0.000 2.152 83 E HA -0.129 4.224 4.350 0.005 0.000 0.192 83 E C 1.752 178.337 176.600 -0.026 0.000 0.983 83 E CA 1.185 57.571 56.400 -0.024 0.000 0.818 83 E CB 0.027 29.711 29.700 -0.026 0.000 0.758 83 E HN 0.409 nan 8.360 nan 0.000 0.467 84 E N 0.389 120.569 120.200 -0.033 0.000 2.072 84 E HA -0.084 4.269 4.350 0.005 0.000 0.190 84 E C 2.051 178.618 176.600 -0.055 0.000 0.982 84 E CA 0.814 57.188 56.400 -0.043 0.000 0.803 84 E CB -0.124 29.556 29.700 -0.035 0.000 0.755 84 E HN 0.276 nan 8.360 nan 0.000 0.453 85 A N 1.206 124.012 122.820 -0.023 0.000 1.892 85 A HA -0.216 4.107 4.320 0.005 0.000 0.218 85 A C 2.158 179.709 177.584 -0.056 0.000 1.188 85 A CA 1.319 53.348 52.037 -0.014 0.000 0.631 85 A CB -0.650 18.407 19.000 0.095 0.000 0.822 85 A HN 0.259 nan 8.150 nan 0.000 0.447 86 L N -0.071 121.132 121.223 -0.034 0.000 2.046 86 L HA -0.118 4.225 4.340 0.005 0.000 0.208 86 L C 2.407 179.232 176.870 -0.074 0.000 1.077 86 L CA 2.611 57.428 54.840 -0.038 0.000 0.747 86 L CB -0.980 41.120 42.059 0.067 0.000 0.896 86 L HN 0.369 nan 8.230 nan 0.000 0.432 87 E N -0.470 119.682 120.200 -0.080 0.000 2.118 87 E HA -0.208 4.145 4.350 0.005 0.000 0.195 87 E C 2.297 178.768 176.600 -0.215 0.000 0.992 87 E CA 1.475 57.805 56.400 -0.116 0.000 0.804 87 E CB -0.558 29.082 29.700 -0.100 0.000 0.741 87 E HN 0.646 nan 8.360 nan 0.000 0.458 88 L N -0.186 120.873 121.223 -0.273 0.000 2.005 88 L HA -0.140 4.203 4.340 0.005 0.000 0.207 88 L C 2.560 178.991 176.870 -0.733 0.000 1.072 88 L CA 1.101 55.619 54.840 -0.537 0.000 0.744 88 L CB -0.478 41.324 42.059 -0.428 0.000 0.895 88 L HN 0.275 nan 8.230 nan 0.000 0.433 89 I N 0.452 120.812 120.570 -0.350 0.000 2.113 89 I HA -0.366 3.808 4.170 0.005 0.000 0.242 89 I C 2.302 178.354 176.117 -0.109 0.000 1.064 89 I CA 1.747 62.961 61.300 -0.143 0.000 1.320 89 I CB -1.213 36.743 38.000 -0.075 0.000 1.028 89 I HN 0.430 nan 8.210 nan 0.000 0.406 90 N N 1.049 119.679 118.700 -0.116 0.000 2.104 90 N HA -0.136 4.607 4.740 0.005 0.000 0.190 90 N C 1.917 177.380 175.510 -0.079 0.000 1.024 90 N CA 1.656 54.668 53.050 -0.063 0.000 0.853 90 N CB -0.711 37.745 38.487 -0.053 0.000 1.008 90 N HN 0.471 nan 8.380 nan 0.000 0.424 91 G N -0.535 108.152 108.800 -0.188 0.000 2.422 91 G HA2 -0.188 3.775 3.960 0.005 0.000 0.218 91 G HA3 -0.188 3.775 3.960 0.005 0.000 0.218 91 G C 1.322 176.203 174.900 -0.032 0.000 1.140 91 G CA 0.287 45.297 45.100 -0.151 0.000 0.775 91 G HN 0.401 nan 8.290 nan 0.000 0.545 92 Y N 0.238 120.523 120.300 -0.024 0.000 2.263 92 Y HA 0.082 4.635 4.550 0.005 0.000 0.292 92 Y C 2.723 178.646 175.900 0.039 0.000 1.130 92 Y CA -0.001 58.100 58.100 0.001 0.000 1.179 92 Y CB -0.063 38.394 38.460 -0.005 0.000 0.998 92 Y HN 0.094 nan 8.280 nan 0.000 0.532 93 I N 0.308 120.987 120.570 0.183 0.000 2.286 93 I HA -0.335 3.838 4.170 0.005 0.000 0.248 93 I C 2.179 178.364 176.117 0.112 0.000 1.115 93 I CA 1.447 62.833 61.300 0.144 0.000 1.392 93 I CB -0.388 37.677 38.000 0.107 0.000 1.065 93 I HN 0.376 nan 8.210 nan 0.000 0.418 94 Q N 0.576 120.426 119.800 0.083 0.000 2.079 94 Q HA -0.188 4.155 4.340 0.005 0.000 0.200 94 Q C 2.205 178.257 176.000 0.087 0.000 0.974 94 Q CA 1.258 57.103 55.803 0.070 0.000 0.840 94 Q CB -0.030 28.733 28.738 0.042 0.000 0.898 94 Q HN 0.467 nan 8.270 nan 0.000 0.430 95 K N 0.421 120.884 120.400 0.105 0.000 2.097 95 K HA -0.077 4.246 4.320 0.005 0.000 0.205 95 K C 2.028 178.697 176.600 0.114 0.000 1.050 95 K CA 0.929 57.281 56.287 0.109 0.000 0.938 95 K CB -0.025 32.554 32.500 0.132 0.000 0.718 95 K HN 0.186 nan 8.250 nan 0.000 0.442 96 I N 1.329 121.981 120.570 0.137 0.000 2.226 96 I HA -0.280 3.893 4.170 0.005 0.000 0.245 96 I C 2.057 178.247 176.117 0.121 0.000 1.100 96 I CA 1.394 62.780 61.300 0.144 0.000 1.374 96 I CB -0.152 37.965 38.000 0.195 0.000 1.057 96 I HN 0.085 nan 8.210 nan 0.000 0.413 97 K N 0.524 120.992 120.400 0.112 0.000 2.217 97 K HA -0.083 4.240 4.320 0.005 0.000 0.202 97 K C 2.103 178.757 176.600 0.089 0.000 1.051 97 K CA 1.578 57.924 56.287 0.098 0.000 0.952 97 K CB -0.115 32.442 32.500 0.094 0.000 0.736 97 K HN 0.376 nan 8.250 nan 0.000 0.453 98 S N -0.653 115.098 115.700 0.085 0.000 2.562 98 S HA 0.081 4.554 4.470 0.005 0.000 0.221 98 S C 1.530 176.171 174.600 0.069 0.000 0.975 98 S CA 0.479 58.724 58.200 0.074 0.000 0.918 98 S CB 0.206 63.447 63.200 0.068 0.000 0.772 98 S HN 0.427 nan 8.310 nan 0.000 0.531 99 G N 1.555 110.400 108.800 0.075 0.000 2.212 99 G HA2 -0.409 3.554 3.960 0.005 0.000 0.266 99 G HA3 -0.409 3.554 3.960 0.005 0.000 0.266 99 G C 0.647 175.585 174.900 0.063 0.000 0.978 99 G CA 0.660 45.801 45.100 0.068 0.000 0.632 99 G HN 0.615 nan 8.290 nan 0.000 0.537 100 E N -0.063 120.176 120.200 0.065 0.000 2.118 100 E HA -0.103 4.250 4.350 0.005 0.000 0.195 100 E C 0.536 177.175 176.600 0.066 0.000 0.992 100 E CA 1.375 57.812 56.400 0.062 0.000 0.804 100 E CB 0.028 29.765 29.700 0.063 0.000 0.741 100 E HN 0.484 nan 8.360 nan 0.000 0.458 101 E N 1.080 121.326 120.200 0.077 0.000 2.317 101 E HA 0.175 4.529 4.350 0.005 0.000 0.270 101 E C -1.335 175.311 176.600 0.077 0.000 0.885 101 E CA -0.658 55.786 56.400 0.073 0.000 0.760 101 E CB 1.794 31.546 29.700 0.088 0.000 1.227 101 E HN 0.204 nan 8.360 nan 0.000 0.434 102 D N -0.084 120.355 120.400 0.066 0.000 2.332 102 D HA 0.129 4.773 4.640 0.005 0.000 0.252 102 D C 0.945 177.303 176.300 0.098 0.000 1.050 102 D CA -0.692 53.367 54.000 0.099 0.000 0.970 102 D CB 0.633 41.491 40.800 0.098 0.000 1.141 102 D HN 0.342 nan 8.370 nan 0.000 0.485 103 F N 0.541 120.508 119.950 0.029 0.000 2.091 103 F HA -0.224 4.307 4.527 0.006 0.000 0.299 103 F C 1.860 177.664 175.800 0.007 0.000 1.103 103 F CA 1.843 59.859 58.000 0.027 0.000 1.228 103 F CB -0.009 39.015 39.000 0.040 0.000 0.984 103 F HN 0.344 nan 8.300 nan 0.000 0.477 104 E N -0.168 120.121 120.200 0.149 0.000 2.110 104 E HA -0.188 4.165 4.350 0.005 0.000 0.193 104 E C 2.438 178.979 176.600 -0.099 0.000 0.988 104 E CA 1.419 57.859 56.400 0.066 0.000 0.804 104 E CB -0.419 29.357 29.700 0.125 0.000 0.745 104 E HN 0.433 nan 8.360 nan 0.000 0.458 105 S N -0.118 115.531 115.700 -0.085 0.000 2.377 105 S HA -0.034 4.439 4.470 0.005 0.000 0.223 105 S C 1.908 176.380 174.600 -0.213 0.000 1.030 105 S CA 0.456 58.585 58.200 -0.117 0.000 0.970 105 S CB -0.188 62.976 63.200 -0.060 0.000 0.830 105 S HN 0.204 nan 8.310 nan 0.000 0.473 106 L N 1.349 122.439 121.223 -0.222 0.000 2.083 106 L HA -0.040 4.303 4.340 0.005 0.000 0.209 106 L C 3.155 179.792 176.870 -0.388 0.000 1.083 106 L CA 1.244 55.916 54.840 -0.281 0.000 0.752 106 L CB -0.911 40.966 42.059 -0.304 0.000 0.899 106 L HN 0.481 nan 8.230 nan 0.000 0.433 107 A N -0.491 122.047 122.820 -0.470 0.000 1.902 107 A HA -0.186 4.137 4.320 0.005 0.000 0.217 107 A C 2.529 179.986 177.584 -0.212 0.000 1.181 107 A CA 2.104 53.900 52.037 -0.401 0.000 0.623 107 A CB -0.545 18.146 19.000 -0.514 0.000 0.818 107 A HN 0.369 nan 8.150 nan 0.000 0.443 108 S N -0.489 115.081 115.700 -0.217 0.000 2.368 108 S HA -0.167 4.306 4.470 0.005 0.000 0.224 108 S C 2.138 176.639 174.600 -0.165 0.000 1.029 108 S CA 1.556 59.653 58.200 -0.172 0.000 0.988 108 S CB -0.254 62.844 63.200 -0.170 0.000 0.838 108 S HN 0.713 nan 8.310 nan 0.000 0.462 109 Q N -0.799 118.775 119.800 -0.377 0.000 2.137 109 Q HA 0.129 4.472 4.340 0.005 0.000 0.198 109 Q C 0.948 176.617 176.000 -0.553 0.000 0.960 109 Q CA 1.063 56.481 55.803 -0.641 0.000 0.847 109 Q CB 0.014 27.858 28.738 -1.489 0.000 0.915 109 Q HN 0.585 nan 8.270 nan 0.000 0.448 110 F N -1.003 118.911 119.950 -0.060 0.000 2.767 110 F HA 0.241 4.771 4.527 0.005 0.000 0.323 110 F C 0.750 176.476 175.800 -0.123 0.000 1.091 110 F CA -0.692 57.223 58.000 -0.142 0.000 1.192 110 F CB 1.015 39.812 39.000 -0.339 0.000 1.056 110 F HN -0.202 nan 8.300 nan 0.000 0.571 111 S N 0.884 116.623 115.700 0.064 0.000 2.548 111 S HA 0.036 4.510 4.470 0.005 0.000 0.277 111 S C 0.769 175.424 174.600 0.092 0.000 1.315 111 S CA -0.458 57.758 58.200 0.028 0.000 1.050 111 S CB 0.408 63.593 63.200 -0.027 0.000 0.918 111 S HN 0.152 nan 8.310 nan 0.000 0.497 112 D N 2.748 123.125 120.400 -0.039 0.000 2.319 112 D HA 0.095 4.738 4.640 0.005 0.000 0.230 112 D C 0.253 176.583 176.300 0.049 0.000 1.094 112 D CA 0.174 54.106 54.000 -0.114 0.000 0.856 112 D CB -0.127 40.585 40.800 -0.146 0.000 0.915 112 D HN 0.412 nan 8.370 nan 0.000 0.517 113 C N 0.796 120.193 119.300 0.161 0.000 2.391 113 C HA 0.303 4.767 4.460 0.005 0.000 0.339 113 C C 2.142 177.320 174.990 0.313 0.000 1.205 113 C CA -0.417 58.726 59.018 0.208 0.000 1.937 113 C CB 1.093 28.951 27.740 0.197 0.000 2.341 113 C HN 0.285 nan 8.230 nan 0.000 0.516 114 S N 2.116 117.950 115.700 0.224 0.000 2.515 114 S HA -0.116 4.357 4.470 0.005 0.000 0.231 114 S C 1.531 176.121 174.600 -0.017 0.000 0.987 114 S CA 1.155 59.407 58.200 0.087 0.000 0.936 114 S CB -0.517 62.718 63.200 0.060 0.000 0.766 114 S HN 1.201 nan 8.310 nan 0.000 0.528 115 S N 1.807 117.553 115.700 0.077 0.000 2.507 115 S HA 0.162 4.636 4.470 0.005 0.000 0.235 115 S C 1.938 176.561 174.600 0.038 0.000 0.988 115 S CA 0.508 58.754 58.200 0.077 0.000 0.944 115 S CB -0.700 62.612 63.200 0.186 0.000 0.762 115 S HN 0.736 nan 8.310 nan 0.000 0.526 116 A N 3.004 125.834 122.820 0.017 0.000 1.958 116 A HA -0.193 4.130 4.320 0.005 0.000 0.221 116 A C 2.216 179.696 177.584 -0.173 0.000 1.178 116 A CA 1.751 53.763 52.037 -0.042 0.000 0.642 116 A CB -0.614 18.436 19.000 0.084 0.000 0.816 116 A HN 0.598 nan 8.150 nan 0.000 0.453 117 K N -0.521 119.717 120.400 -0.270 0.000 2.362 117 K HA 0.022 4.345 4.320 0.005 0.000 0.200 117 K C 1.163 177.682 176.600 -0.136 0.000 1.046 117 K CA 0.989 57.118 56.287 -0.263 0.000 0.952 117 K CB -0.243 32.077 32.500 -0.300 0.000 0.753 117 K HN 0.448 nan 8.250 nan 0.000 0.466 118 A N 1.195 123.971 122.820 -0.072 0.000 2.842 118 A HA 0.240 4.563 4.320 0.005 0.000 0.298 118 A C 0.033 177.629 177.584 0.021 0.000 1.293 118 A CA -0.433 51.592 52.037 -0.020 0.000 0.959 118 A CB -0.182 18.823 19.000 0.008 0.000 1.119 118 A HN 0.296 nan 8.150 nan 0.000 0.564 119 R N -1.606 118.893 120.500 -0.002 0.000 3.863 119 R HA -0.261 4.082 4.340 0.005 0.000 0.313 119 R C 1.174 177.555 176.300 0.134 0.000 1.202 119 R CA 1.002 57.125 56.100 0.039 0.000 0.852 119 R CB -2.003 28.338 30.300 0.068 0.000 1.292 119 R HN 1.761 nan 8.270 nan 0.000 0.519 120 G N -0.073 108.808 108.800 0.135 0.000 2.195 120 G HA2 -0.338 3.626 3.960 0.005 0.000 0.246 120 G HA3 -0.338 3.626 3.960 0.005 0.000 0.246 120 G C -0.175 174.927 174.900 0.338 0.000 0.984 120 G CA 0.142 45.406 45.100 0.273 0.000 0.633 120 G HN 0.515 nan 8.290 nan 0.000 0.525 121 D N 0.331 120.865 120.400 0.223 0.000 2.390 121 D HA 0.435 5.078 4.640 0.005 0.000 0.249 121 D C 1.516 177.918 176.300 0.169 0.000 1.144 121 D CA -0.107 54.004 54.000 0.185 0.000 0.880 121 D CB 0.378 41.247 40.800 0.115 0.000 1.182 121 D HN 0.145 nan 8.370 nan 0.000 0.451 122 L N 2.956 124.292 121.223 0.187 0.000 2.664 122 L HA 0.371 4.715 4.340 0.005 0.000 0.233 122 L C 1.299 178.264 176.870 0.158 0.000 1.113 122 L CA 0.216 55.147 54.840 0.152 0.000 0.896 122 L CB -0.460 41.684 42.059 0.140 0.000 1.163 122 L HN 0.768 nan 8.230 nan 0.000 0.497 123 G N 0.541 109.427 108.800 0.142 0.000 2.757 123 G HA2 -0.055 3.908 3.960 0.005 0.000 0.638 123 G HA3 -0.055 3.908 3.960 0.005 0.000 0.638 123 G C -0.346 174.632 174.900 0.131 0.000 1.344 123 G CA -0.490 44.674 45.100 0.107 0.000 0.855 123 G HN 0.342 nan 8.290 nan 0.000 0.537 124 A N -0.302 122.543 122.820 0.042 0.000 2.302 124 A HA 1.033 5.356 4.320 0.005 0.000 0.285 124 A C -0.101 177.509 177.584 0.043 0.000 1.105 124 A CA 0.779 52.763 52.037 -0.088 0.000 0.816 124 A CB 0.444 19.372 19.000 -0.119 0.000 1.067 124 A HN 2.210 nan 8.150 nan 0.000 0.489 125 F N -0.613 119.353 119.950 0.027 0.000 2.686 125 F HA 0.758 5.289 4.527 0.005 0.000 0.311 125 F C -0.060 175.837 175.800 0.162 0.000 1.128 125 F CA -0.478 57.567 58.000 0.076 0.000 0.946 125 F CB 0.849 39.894 39.000 0.075 0.000 1.336 125 F HN 0.694 nan 8.300 nan 0.000 0.457 126 S N 0.190 116.146 115.700 0.427 0.000 2.823 126 S HA 0.675 5.148 4.470 0.005 0.000 0.316 126 S C -0.620 174.250 174.600 0.450 0.000 1.116 126 S CA -1.336 57.144 58.200 0.466 0.000 0.911 126 S CB 1.377 64.718 63.200 0.234 0.000 1.276 126 S HN 0.810 nan 8.310 nan 0.000 0.565 127 R N -0.132 120.435 120.500 0.111 0.000 2.590 127 R HA 0.455 4.799 4.340 0.005 0.000 0.274 127 R C 1.176 177.490 176.300 0.022 0.000 1.061 127 R CA 0.929 56.992 56.100 -0.063 0.000 1.081 127 R CB 0.237 30.336 30.300 -0.336 0.000 0.984 127 R HN 1.220 nan 8.270 nan 0.000 0.448 128 G N 1.336 110.151 108.800 0.027 0.000 2.218 128 G HA2 -0.263 3.701 3.960 0.005 0.000 0.216 128 G HA3 -0.263 3.701 3.960 0.005 0.000 0.216 128 G C 0.687 175.609 174.900 0.037 0.000 0.994 128 G CA 0.082 45.197 45.100 0.025 0.000 0.637 128 G HN 0.617 nan 8.290 nan 0.000 0.505 129 Q N -0.694 119.147 119.800 0.069 0.000 2.387 129 Q HA 0.414 4.758 4.340 0.005 0.000 0.212 129 Q C 1.381 177.344 176.000 -0.062 0.000 0.925 129 Q CA 0.358 56.176 55.803 0.026 0.000 0.901 129 Q CB 0.270 29.055 28.738 0.079 0.000 1.020 129 Q HN 0.459 nan 8.270 nan 0.000 0.545 130 M N 1.307 120.854 119.600 -0.089 0.000 2.371 130 M HA 0.217 4.700 4.480 0.005 0.000 0.301 130 M C 0.031 176.289 176.300 -0.071 0.000 1.173 130 M CA -0.248 54.942 55.300 -0.184 0.000 1.020 130 M CB 0.504 32.924 32.600 -0.300 0.000 1.490 130 M HN 0.077 nan 8.290 nan 0.000 0.485 131 Q N 0.613 120.360 119.800 -0.087 0.000 2.315 131 Q HA -0.063 4.281 4.340 0.005 0.000 0.289 131 Q C 0.632 176.665 176.000 0.056 0.000 1.044 131 Q CA 0.242 56.043 55.803 -0.004 0.000 0.920 131 Q CB 0.498 29.240 28.738 0.007 0.000 1.214 131 Q HN 0.472 nan 8.270 nan 0.000 0.392 132 K N 3.242 123.674 120.400 0.053 0.000 2.113 132 K HA -0.166 4.157 4.320 0.005 0.000 0.208 132 K C -0.986 175.665 176.600 0.085 0.000 1.047 132 K CA 1.667 57.991 56.287 0.061 0.000 0.928 132 K CB -0.645 31.879 32.500 0.040 0.000 0.716 132 K HN 0.415 nan 8.250 nan 0.000 0.446 133 P HA -0.073 nan 4.420 nan 0.000 0.219 133 P C 0.884 178.232 177.300 0.081 0.000 1.150 133 P CA 0.836 63.994 63.100 0.096 0.000 0.814 133 P CB -0.019 31.761 31.700 0.133 0.000 0.787 134 F N 1.063 120.966 119.950 -0.078 0.000 2.146 134 F HA -0.118 4.412 4.527 0.006 0.000 0.298 134 F C 2.349 178.122 175.800 -0.045 0.000 1.096 134 F CA 1.359 59.263 58.000 -0.160 0.000 1.275 134 F CB -0.180 38.621 39.000 -0.333 0.000 1.008 134 F HN -0.122 nan 8.300 nan 0.000 0.480 135 E N 0.053 120.404 120.200 0.252 0.000 2.051 135 E HA -0.260 4.093 4.350 0.005 0.000 0.192 135 E C 1.702 178.483 176.600 0.301 0.000 0.991 135 E CA 1.798 58.397 56.400 0.330 0.000 0.799 135 E CB -0.279 29.569 29.700 0.246 0.000 0.748 135 E HN 0.341 nan 8.360 nan 0.000 0.449 136 D N 0.195 120.678 120.400 0.139 0.000 2.144 136 D HA -0.115 4.528 4.640 0.005 0.000 0.199 136 D C 1.803 178.129 176.300 0.043 0.000 0.984 136 D CA 1.401 55.453 54.000 0.086 0.000 0.834 136 D CB -0.274 40.544 40.800 0.031 0.000 0.955 136 D HN 0.334 nan 8.370 nan 0.000 0.465 137 A N 0.294 123.091 122.820 -0.038 0.000 1.898 137 A HA -0.121 4.202 4.320 0.005 0.000 0.216 137 A C 2.416 179.926 177.584 -0.125 0.000 1.181 137 A CA 1.744 53.702 52.037 -0.132 0.000 0.620 137 A CB -0.461 18.410 19.000 -0.215 0.000 0.819 137 A HN 0.170 nan 8.150 nan 0.000 0.442 138 S N -0.704 114.935 115.700 -0.101 0.000 2.368 138 S HA -0.076 4.397 4.470 0.005 0.000 0.224 138 S C 1.509 176.031 174.600 -0.129 0.000 1.029 138 S CA 1.368 59.503 58.200 -0.108 0.000 0.988 138 S CB -0.500 62.770 63.200 0.117 0.000 0.838 138 S HN 0.531 nan 8.310 nan 0.000 0.462 139 F N 1.473 121.412 119.950 -0.019 0.000 2.558 139 F HA 0.212 4.741 4.527 0.004 0.000 0.298 139 F C 2.304 178.069 175.800 -0.058 0.000 1.119 139 F CA 0.431 58.411 58.000 -0.034 0.000 1.451 139 F CB -0.314 38.684 39.000 -0.005 0.000 1.091 139 F HN 0.184 nan 8.300 nan 0.000 0.563 140 A N -0.203 122.652 122.820 0.059 0.000 2.072 140 A HA 0.153 4.476 4.320 0.005 0.000 0.216 140 A C 1.074 178.627 177.584 -0.052 0.000 1.156 140 A CA 0.156 52.175 52.037 -0.031 0.000 0.701 140 A CB -0.622 18.298 19.000 -0.133 0.000 0.816 140 A HN 0.171 nan 8.150 nan 0.000 0.458 141 L N 0.185 121.362 121.223 -0.078 0.000 2.452 141 L HA 0.301 4.644 4.340 0.005 0.000 0.267 141 L C 0.769 177.612 176.870 -0.045 0.000 1.188 141 L CA -0.508 54.294 54.840 -0.063 0.000 0.821 141 L CB 0.382 42.381 42.059 -0.101 0.000 1.102 141 L HN 0.223 nan 8.230 nan 0.000 0.470 142 R N -0.067 120.428 120.500 -0.008 0.000 2.546 142 R HA 0.284 4.627 4.340 0.005 0.000 0.266 142 R C -0.408 175.855 176.300 -0.061 0.000 1.086 142 R CA -0.407 55.678 56.100 -0.025 0.000 1.160 142 R CB 0.727 31.029 30.300 0.004 0.000 1.138 142 R HN 0.520 nan 8.270 nan 0.000 0.567 143 T N 1.160 115.672 114.554 -0.069 0.000 2.871 143 T HA 0.260 4.614 4.350 0.005 0.000 0.296 143 T C 1.129 175.789 174.700 -0.066 0.000 0.998 143 T CA 1.374 63.425 62.100 -0.082 0.000 1.162 143 T CB 0.362 69.185 68.868 -0.074 0.000 0.947 143 T HN 0.787 nan 8.240 nan 0.000 0.536 144 G N 3.106 111.858 108.800 -0.079 0.000 2.213 144 G HA2 -0.187 3.776 3.960 0.005 0.000 0.236 144 G HA3 -0.187 3.776 3.960 0.005 0.000 0.236 144 G C -0.015 174.847 174.900 -0.063 0.000 0.991 144 G CA -0.245 44.815 45.100 -0.067 0.000 0.629 144 G HN 0.667 nan 8.290 nan 0.000 0.517 145 E N 0.184 120.351 120.200 -0.056 0.000 2.283 145 E HA 0.616 4.969 4.350 0.005 0.000 0.271 145 E C -0.000 176.562 176.600 -0.063 0.000 1.031 145 E CA -0.460 55.923 56.400 -0.029 0.000 0.868 145 E CB 1.270 30.975 29.700 0.009 0.000 1.094 145 E HN 0.349 nan 8.360 nan 0.000 0.401 146 M N 1.842 121.422 119.600 -0.033 0.000 2.456 146 M HA 0.240 4.723 4.480 0.005 0.000 0.324 146 M C -0.266 176.025 176.300 -0.015 0.000 1.124 146 M CA -0.462 54.811 55.300 -0.044 0.000 0.959 146 M CB 1.591 34.184 32.600 -0.013 0.000 1.692 146 M HN 0.582 nan 8.290 nan 0.000 0.444 147 S N 2.771 118.452 115.700 -0.030 0.000 2.655 147 S HA 0.745 5.218 4.470 0.005 0.000 0.265 147 S C 0.318 174.925 174.600 0.012 0.000 1.240 147 S CA -0.404 57.769 58.200 -0.044 0.000 0.986 147 S CB 1.069 64.224 63.200 -0.075 0.000 0.985 147 S HN 0.857 nan 8.310 nan 0.000 0.562 148 G N -0.171 108.632 108.800 0.005 0.000 2.510 148 G HA2 0.559 4.523 3.960 0.005 0.000 0.280 148 G HA3 0.559 4.523 3.960 0.005 0.000 0.280 148 G C -2.906 172.028 174.900 0.056 0.000 1.386 148 G CA -1.892 43.242 45.100 0.057 0.000 1.047 148 G HN 0.631 nan 8.290 nan 0.000 0.527 149 P HA 0.229 nan 4.420 nan 0.000 0.267 149 P C -0.626 176.654 177.300 -0.035 0.000 1.209 149 P CA -0.054 63.019 63.100 -0.046 0.000 0.763 149 P CB 1.036 32.663 31.700 -0.120 0.000 0.816 150 V N 5.539 125.434 119.914 -0.032 0.000 2.409 150 V HA 0.363 4.486 4.120 0.005 0.000 0.291 150 V C -0.158 176.032 176.094 0.160 0.000 1.020 150 V CA -0.421 61.944 62.300 0.110 0.000 0.848 150 V CB 0.805 32.672 31.823 0.073 0.000 0.990 150 V HN 0.296 nan 8.190 nan 0.000 0.430 151 F N 3.412 123.489 119.950 0.213 0.000 2.408 151 F HA 0.701 5.231 4.527 0.005 0.000 0.344 151 F C 0.832 176.779 175.800 0.244 0.000 1.112 151 F CA -0.212 57.928 58.000 0.233 0.000 1.096 151 F CB 1.960 41.053 39.000 0.155 0.000 1.129 151 F HN 0.619 nan 8.300 nan 0.000 0.486 152 T N -2.162 112.656 114.554 0.440 0.000 2.716 152 T HA 0.283 4.636 4.350 0.005 0.000 0.286 152 T C 0.401 175.260 174.700 0.265 0.000 1.052 152 T CA -0.820 61.475 62.100 0.325 0.000 1.024 152 T CB 1.376 70.448 68.868 0.340 0.000 1.349 152 T HN 0.327 nan 8.240 nan 0.000 0.525 153 D N 0.539 121.047 120.400 0.180 0.000 2.309 153 D HA -0.014 4.630 4.640 0.005 0.000 0.212 153 D C 1.955 178.302 176.300 0.079 0.000 0.968 153 D CA 0.925 55.000 54.000 0.125 0.000 0.882 153 D CB -0.184 40.665 40.800 0.081 0.000 0.918 153 D HN 0.475 nan 8.370 nan 0.000 0.503 154 S N -0.629 115.136 115.700 0.110 0.000 2.436 154 S HA 0.247 4.721 4.470 0.005 0.000 0.228 154 S C 1.332 175.873 174.600 -0.098 0.000 1.014 154 S CA 0.681 58.898 58.200 0.028 0.000 0.950 154 S CB 0.680 63.946 63.200 0.109 0.000 0.784 154 S HN 0.527 nan 8.310 nan 0.000 0.504 155 G N 0.530 109.304 108.800 -0.043 0.000 2.295 155 G HA2 0.112 4.076 3.960 0.005 0.000 0.155 155 G HA3 0.112 4.076 3.960 0.005 0.000 0.155 155 G C -1.633 173.264 174.900 -0.005 0.000 1.307 155 G CA -0.871 44.172 45.100 -0.095 0.000 1.140 155 G HN 0.200 nan 8.290 nan 0.000 0.470 156 I N 1.806 122.293 120.570 -0.139 0.000 2.465 156 I HA 0.479 4.652 4.170 0.005 0.000 0.291 156 I C -0.402 175.580 176.117 -0.225 0.000 1.014 156 I CA -0.848 60.327 61.300 -0.209 0.000 1.093 156 I CB 1.956 39.778 38.000 -0.298 0.000 1.267 156 I HN 0.434 nan 8.210 nan 0.000 0.431 157 H N 6.172 125.255 119.070 0.022 0.000 2.573 157 H HA 0.605 5.164 4.556 0.006 0.000 0.351 157 H C -0.842 174.550 175.328 0.107 0.000 1.163 157 H CA -0.715 55.427 56.048 0.157 0.000 1.205 157 H CB 2.844 32.819 29.762 0.356 0.000 1.605 157 H HN 0.348 nan 8.280 nan 0.000 0.525 158 I N 3.165 123.919 120.570 0.306 0.000 2.406 158 I HA 0.277 4.450 4.170 0.005 0.000 0.290 158 I C -0.263 176.076 176.117 0.369 0.000 0.999 158 I CA -0.430 61.039 61.300 0.281 0.000 1.124 158 I CB 1.670 39.864 38.000 0.323 0.000 1.289 158 I HN 0.261 nan 8.210 nan 0.000 0.441 159 I N 6.680 127.355 120.570 0.176 0.000 2.433 159 I HA 0.363 4.537 4.170 0.005 0.000 0.292 159 I C -0.985 175.078 176.117 -0.089 0.000 1.001 159 I CA -0.791 60.547 61.300 0.062 0.000 1.119 159 I CB 2.104 39.968 38.000 -0.227 0.000 1.289 159 I HN 0.316 nan 8.210 nan 0.000 0.438 160 L N 7.035 128.114 121.223 -0.239 0.000 2.298 160 L HA 0.467 4.810 4.340 0.005 0.000 0.284 160 L C -0.127 176.599 176.870 -0.240 0.000 1.013 160 L CA -0.289 54.308 54.840 -0.405 0.000 0.824 160 L CB 1.185 42.681 42.059 -0.937 0.000 1.221 160 L HN 0.533 nan 8.230 nan 0.000 0.418 161 R N 2.370 122.758 120.500 -0.187 0.000 2.216 161 R HA 0.279 4.623 4.340 0.005 0.000 0.332 161 R C 0.465 176.673 176.300 -0.153 0.000 1.056 161 R CA 0.641 56.642 56.100 -0.165 0.000 0.901 161 R CB 0.689 30.885 30.300 -0.174 0.000 1.039 161 R HN 0.874 nan 8.270 nan 0.000 0.456 162 T N -0.121 114.350 114.554 -0.138 0.000 3.044 162 T HA 0.233 4.586 4.350 0.005 0.000 0.250 162 T C 0.309 174.945 174.700 -0.105 0.000 1.081 162 T CA 0.085 62.119 62.100 -0.110 0.000 1.040 162 T CB 0.329 69.149 68.868 -0.081 0.000 0.962 162 T HN 0.614 nan 8.240 nan 0.000 0.506 163 E N 0.000 120.117 120.200 -0.139 0.000 2.725 163 E HA 0.000 4.353 4.350 0.005 0.000 0.291 163 E CA 0.000 56.319 56.400 -0.136 0.000 0.976 163 E CB 0.000 29.626 29.700 -0.123 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440