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 3b6p_1_C DATA FIRST_RESID 9 DATA SEQUENCE GHMQTLIFLD LEATGLPSSR PEVTELCLLA VHRRALENTS ISQGHPPPVP DATA SEQUENCE RPPRVVDKLS LCIAPGKACS PGASEITGLS KAELEVQGRQ RFDDNLAILL DATA SEQUENCE RAFLQRQPQP CCLVAHNGDR YDFPLLQTEL ARLSTPSPLD GTFCVDSIAA DATA SEQUENCE LKALEQAXXX XXXXXXKSYS LGSIYTRLYW QAPTDSHTAE GDVLTLLSIC DATA SEQUENCE QWKPQALLQW VDEHARPFST VKPMYG 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.684 174.900 -0.360 0.000 0.946 9 G CA 0.000 44.984 45.100 -0.193 0.000 0.502 10 H N 0.772 119.782 119.070 -0.101 0.000 3.329 10 H HA 0.262 4.818 4.556 0.000 0.000 0.234 10 H C 1.145 176.393 175.328 -0.133 0.000 0.957 10 H CA -0.309 55.671 56.048 -0.112 0.000 1.066 10 H CB 0.452 30.135 29.762 -0.133 0.000 1.435 10 H HN 0.325 nan 8.280 nan 0.000 0.513 11 M N 2.490 122.060 119.600 -0.050 0.000 2.522 11 M HA -0.023 4.457 4.480 0.000 0.000 0.333 11 M C 0.527 176.760 176.300 -0.112 0.000 1.632 11 M CA 0.465 55.708 55.300 -0.096 0.000 1.293 11 M CB 0.747 33.279 32.600 -0.114 0.000 1.857 11 M HN 0.384 nan 8.290 nan 0.000 0.456 12 Q N 1.157 120.890 119.800 -0.112 0.000 2.245 12 Q HA 0.080 4.420 4.340 0.000 0.000 0.201 12 Q C 0.117 175.926 176.000 -0.318 0.000 0.955 12 Q CA 0.925 56.591 55.803 -0.229 0.000 0.870 12 Q CB 0.270 28.950 28.738 -0.097 0.000 0.945 12 Q HN 0.578 nan 8.270 nan 0.000 0.461 13 T N 1.177 115.648 114.554 -0.138 0.000 2.879 13 T HA 0.536 4.886 4.350 0.000 0.000 0.290 13 T C -0.516 174.146 174.700 -0.063 0.000 0.993 13 T CA -0.480 61.573 62.100 -0.078 0.000 0.975 13 T CB 1.392 70.254 68.868 -0.010 0.000 0.981 13 T HN -0.037 nan 8.240 nan 0.000 0.439 14 L N 4.144 125.322 121.223 -0.076 0.000 2.287 14 L HA 0.569 4.909 4.340 0.000 0.000 0.287 14 L C -0.346 176.402 176.870 -0.202 0.000 1.022 14 L CA -0.795 53.930 54.840 -0.191 0.000 0.814 14 L CB 1.204 43.071 42.059 -0.321 0.000 1.217 14 L HN 0.541 nan 8.230 nan 0.000 0.420 15 I N 3.781 124.258 120.570 -0.154 0.000 2.307 15 I HA 0.223 4.393 4.170 0.000 0.000 0.287 15 I C -0.415 175.679 176.117 -0.039 0.000 1.054 15 I CA -0.406 60.894 61.300 0.000 0.000 1.218 15 I CB 0.644 38.712 38.000 0.113 0.000 1.398 15 I HN 0.364 nan 8.210 nan 0.000 0.475 16 F N 6.862 126.915 119.950 0.170 0.000 2.504 16 F HA 0.242 4.769 4.527 0.000 0.000 0.369 16 F C 0.220 176.113 175.800 0.155 0.000 1.082 16 F CA -0.007 58.093 58.000 0.167 0.000 1.216 16 F CB 0.513 39.597 39.000 0.141 0.000 1.108 16 F HN 0.298 nan 8.300 nan 0.000 0.554 17 L N 3.782 125.193 121.223 0.313 0.000 2.381 17 L HA 0.620 4.960 4.340 0.000 0.000 0.268 17 L C -1.693 175.297 176.870 0.199 0.000 0.997 17 L CA -0.417 54.563 54.840 0.234 0.000 0.818 17 L CB 1.931 44.144 42.059 0.256 0.000 1.310 17 L HN 0.656 nan 8.230 nan 0.000 0.416 18 D N 3.270 123.763 120.400 0.154 0.000 2.859 18 D HA 0.555 5.196 4.640 0.000 0.000 0.223 18 D C -1.571 174.808 176.300 0.131 0.000 1.218 18 D CA -0.257 53.823 54.000 0.133 0.000 0.850 18 D CB 1.919 42.782 40.800 0.105 0.000 1.656 18 D HN 0.494 nan 8.370 nan 0.000 0.484 19 L N 2.296 123.614 121.223 0.158 0.000 2.346 19 L HA 0.575 4.916 4.340 0.000 0.000 0.274 19 L C -0.085 176.899 176.870 0.191 0.000 1.007 19 L CA -0.974 53.970 54.840 0.174 0.000 0.818 19 L CB 1.799 43.973 42.059 0.192 0.000 1.284 19 L HN 0.307 nan 8.230 nan 0.000 0.424 20 E N 1.847 122.143 120.200 0.159 0.000 2.191 20 E HA 0.798 5.148 4.350 0.000 0.000 0.274 20 E C -0.766 175.934 176.600 0.166 0.000 0.948 20 E CA -0.456 56.036 56.400 0.154 0.000 0.802 20 E CB 2.491 32.255 29.700 0.107 0.000 1.137 20 E HN 0.672 nan 8.360 nan 0.000 0.397 21 A N 0.415 123.342 122.820 0.179 0.000 2.552 21 A HA 0.504 4.824 4.320 0.000 0.000 0.288 21 A C 0.797 178.456 177.584 0.125 0.000 1.193 21 A CA -0.038 52.099 52.037 0.166 0.000 0.713 21 A CB 0.652 19.785 19.000 0.222 0.000 1.305 21 A HN 0.557 nan 8.150 nan 0.000 0.424 22 T N -2.607 112.009 114.554 0.103 0.000 2.995 22 T HA 0.428 4.778 4.350 0.000 0.000 0.269 22 T C 1.002 175.740 174.700 0.063 0.000 1.091 22 T CA 1.523 63.664 62.100 0.069 0.000 1.128 22 T CB -0.225 68.674 68.868 0.052 0.000 0.891 22 T HN 2.179 nan 8.240 nan 0.000 0.492 23 G N 0.127 108.986 108.800 0.098 0.000 2.364 23 G HA2 0.478 4.438 3.960 0.000 0.000 0.286 23 G HA3 0.478 4.438 3.960 0.000 0.000 0.286 23 G C -1.698 173.297 174.900 0.158 0.000 1.241 23 G CA -1.058 44.093 45.100 0.085 0.000 0.887 23 G HN 0.315 nan 8.290 nan 0.000 0.484 24 L N 1.117 122.408 121.223 0.114 0.000 2.439 24 L HA 0.336 4.677 4.340 0.000 0.000 0.259 24 L C -1.281 175.689 176.870 0.167 0.000 1.129 24 L CA -1.702 53.238 54.840 0.166 0.000 0.803 24 L CB 1.740 43.843 42.059 0.073 0.000 1.161 24 L HN 0.298 nan 8.230 nan 0.000 0.462 25 P HA -0.184 nan 4.420 nan 0.000 0.218 25 P C 1.416 178.735 177.300 0.033 0.000 1.146 25 P CA 1.293 64.467 63.100 0.122 0.000 0.813 25 P CB 0.106 31.895 31.700 0.147 0.000 0.778 26 S N -1.039 114.677 115.700 0.026 0.000 2.423 26 S HA -0.099 4.372 4.470 0.000 0.000 0.231 26 S C 1.841 176.408 174.600 -0.056 0.000 1.014 26 S CA 1.268 59.461 58.200 -0.013 0.000 0.965 26 S CB -1.352 61.847 63.200 -0.001 0.000 0.785 26 S HN 0.261 nan 8.310 nan 0.000 0.495 27 S N 0.805 116.473 115.700 -0.053 0.000 2.575 27 S HA 0.287 4.757 4.470 0.000 0.000 0.215 27 S C 0.370 174.865 174.600 -0.174 0.000 0.966 27 S CA -0.578 57.572 58.200 -0.083 0.000 0.911 27 S CB -0.640 62.538 63.200 -0.038 0.000 0.780 27 S HN 0.501 nan 8.310 nan 0.000 0.514 28 R N 0.950 121.282 120.500 -0.281 0.000 2.992 28 R HA -0.095 4.245 4.340 0.000 0.000 0.263 28 R C -2.775 173.315 176.300 -0.350 0.000 0.902 28 R CA 0.493 56.185 56.100 -0.679 0.000 0.667 28 R CB -1.763 27.900 30.300 -1.062 0.000 1.504 28 R HN 0.466 nan 8.270 nan 0.000 0.489 29 P HA 0.123 nan 4.420 nan 0.000 0.276 29 P C -0.527 176.848 177.300 0.125 0.000 1.252 29 P CA -0.066 63.066 63.100 0.054 0.000 0.802 29 P CB 0.877 32.636 31.700 0.097 0.000 1.035 30 E N -0.174 120.081 120.200 0.091 0.000 2.238 30 E HA 0.344 4.694 4.350 0.000 0.000 0.267 30 E C -0.660 175.987 176.600 0.079 0.000 0.887 30 E CA -1.253 55.194 56.400 0.078 0.000 0.769 30 E CB 2.012 31.759 29.700 0.079 0.000 1.187 30 E HN 0.116 nan 8.360 nan 0.000 0.416 31 V N 2.402 122.359 119.914 0.071 0.000 2.599 31 V HA -0.045 4.075 4.120 0.000 0.000 0.300 31 V C 1.308 177.494 176.094 0.154 0.000 1.034 31 V CA 0.989 63.368 62.300 0.131 0.000 1.115 31 V CB 0.736 32.673 31.823 0.191 0.000 0.934 31 V HN 0.974 nan 8.190 nan 0.000 0.485 32 T N 0.493 115.125 114.554 0.131 0.000 2.969 32 T HA 0.293 4.643 4.350 0.000 0.000 0.250 32 T C 0.314 175.068 174.700 0.090 0.000 1.021 32 T CA -0.003 62.159 62.100 0.103 0.000 1.003 32 T CB 0.510 69.428 68.868 0.082 0.000 1.040 32 T HN 0.641 nan 8.240 nan 0.000 0.492 33 E N 0.468 120.728 120.200 0.101 0.000 2.363 33 E HA 0.510 4.860 4.350 0.000 0.000 0.281 33 E C -2.148 174.505 176.600 0.089 0.000 0.953 33 E CA -1.043 55.402 56.400 0.075 0.000 0.778 33 E CB 2.047 31.783 29.700 0.060 0.000 1.220 33 E HN 0.312 nan 8.360 nan 0.000 0.431 34 L N 0.984 122.241 121.223 0.058 0.000 2.409 34 L HA 0.858 5.198 4.340 0.000 0.000 0.262 34 L C -1.390 175.487 176.870 0.012 0.000 0.992 34 L CA -0.834 54.040 54.840 0.057 0.000 0.817 34 L CB 1.710 43.810 42.059 0.069 0.000 1.350 34 L HN 0.565 nan 8.230 nan 0.000 0.411 35 C N 3.282 122.597 119.300 0.025 0.000 2.535 35 C HA 0.852 5.312 4.460 0.000 0.000 0.319 35 C C -1.223 173.781 174.990 0.022 0.000 1.171 35 C CA -0.339 58.680 59.018 0.002 0.000 1.394 35 C CB 0.965 28.721 27.740 0.027 0.000 1.990 35 C HN 0.846 nan 8.230 nan 0.000 0.466 36 L N 5.723 126.919 121.223 -0.045 0.000 2.325 36 L HA 0.668 5.008 4.340 0.000 0.000 0.281 36 L C -0.477 176.477 176.870 0.140 0.000 1.004 36 L CA -0.180 54.675 54.840 0.024 0.000 0.823 36 L CB 1.589 43.570 42.059 -0.131 0.000 1.236 36 L HN 0.609 nan 8.230 nan 0.000 0.415 37 L N 3.919 125.301 121.223 0.266 0.000 2.324 37 L HA 0.770 5.111 4.340 0.000 0.000 0.274 37 L C -0.124 176.980 176.870 0.391 0.000 1.012 37 L CA -0.254 54.779 54.840 0.322 0.000 0.859 37 L CB 1.192 43.419 42.059 0.280 0.000 1.224 37 L HN 0.667 nan 8.230 nan 0.000 0.429 38 A N 5.111 128.146 122.820 0.359 0.000 2.309 38 A HA 0.687 5.007 4.320 0.000 0.000 0.290 38 A C -0.787 176.929 177.584 0.221 0.000 1.206 38 A CA -0.366 51.819 52.037 0.247 0.000 0.850 38 A CB 0.433 19.506 19.000 0.121 0.000 1.118 38 A HN 0.456 nan 8.150 nan 0.000 0.523 39 V N 4.365 124.422 119.914 0.239 0.000 2.487 39 V HA 0.231 4.351 4.120 0.000 0.000 0.298 39 V C 0.309 176.511 176.094 0.181 0.000 1.028 39 V CA -0.738 61.708 62.300 0.243 0.000 0.860 39 V CB 1.435 33.481 31.823 0.372 0.000 0.991 39 V HN 0.991 nan 8.190 nan 0.000 0.427 40 H N 4.263 123.383 119.070 0.084 0.000 2.771 40 H HA 0.159 4.716 4.556 0.001 0.000 0.364 40 H C 1.363 176.731 175.328 0.066 0.000 1.133 40 H CA 0.440 56.520 56.048 0.055 0.000 1.423 40 H CB 1.007 30.789 29.762 0.034 0.000 1.425 40 H HN 0.699 nan 8.280 nan 0.000 0.606 41 R N 2.601 122.826 120.500 -0.457 0.000 2.119 41 R HA -0.228 4.112 4.340 0.000 0.000 0.246 41 R C 2.061 178.375 176.300 0.024 0.000 1.146 41 R CA 2.073 58.052 56.100 -0.202 0.000 0.962 41 R CB -0.040 30.078 30.300 -0.303 0.000 0.863 41 R HN 0.511 nan 8.270 nan 0.000 0.442 42 R N 0.065 120.689 120.500 0.207 0.000 2.115 42 R HA 0.032 4.372 4.340 0.000 0.000 0.226 42 R C 1.966 178.356 176.300 0.149 0.000 1.100 42 R CA 1.466 57.684 56.100 0.195 0.000 0.980 42 R CB -0.387 30.054 30.300 0.235 0.000 0.875 42 R HN 0.366 nan 8.270 nan 0.000 0.445 43 A N 0.050 122.980 122.820 0.182 0.000 1.972 43 A HA -0.093 4.227 4.320 0.000 0.000 0.219 43 A C 2.054 179.706 177.584 0.114 0.000 1.169 43 A CA 1.166 53.281 52.037 0.131 0.000 0.635 43 A CB -0.432 18.655 19.000 0.146 0.000 0.810 43 A HN 0.337 nan 8.150 nan 0.000 0.446 44 L N -1.004 120.295 121.223 0.128 0.000 2.044 44 L HA -0.134 4.207 4.340 0.000 0.000 0.205 44 L C 2.537 179.459 176.870 0.086 0.000 1.075 44 L CA 1.451 56.365 54.840 0.124 0.000 0.747 44 L CB -0.432 41.722 42.059 0.159 0.000 0.903 44 L HN 0.407 nan 8.230 nan 0.000 0.435 45 E N -0.025 120.219 120.200 0.073 0.000 2.160 45 E HA -0.195 4.156 4.350 0.000 0.000 0.195 45 E C 1.318 177.940 176.600 0.038 0.000 0.991 45 E CA 1.004 57.433 56.400 0.048 0.000 0.810 45 E CB -0.095 29.630 29.700 0.041 0.000 0.742 45 E HN 0.487 nan 8.360 nan 0.000 0.466 46 N N 0.772 119.499 118.700 0.046 0.000 2.370 46 N HA -0.001 4.739 4.740 0.000 0.000 0.198 46 N C -0.465 175.063 175.510 0.030 0.000 1.156 46 N CA 0.130 53.201 53.050 0.034 0.000 0.839 46 N CB 0.501 39.010 38.487 0.036 0.000 0.989 46 N HN 0.027 nan 8.380 nan 0.000 0.468 47 T N 0.681 115.257 114.554 0.036 0.000 2.897 47 T HA 0.140 4.490 4.350 0.000 0.000 0.294 47 T C 0.567 175.278 174.700 0.018 0.000 1.004 47 T CA -0.235 61.884 62.100 0.032 0.000 1.106 47 T CB 1.511 70.407 68.868 0.047 0.000 0.949 47 T HN -0.088 nan 8.240 nan 0.000 0.520 48 S N 2.314 118.021 115.700 0.012 0.000 2.533 48 S HA 0.161 4.631 4.470 0.000 0.000 0.282 48 S C 0.723 175.321 174.600 -0.004 0.000 1.304 48 S CA -0.588 57.612 58.200 -0.000 0.000 1.063 48 S CB -0.185 63.014 63.200 -0.003 0.000 0.881 48 S HN 0.490 nan 8.310 nan 0.000 0.493 49 I N 3.014 123.568 120.570 -0.027 0.000 2.680 49 I HA -0.039 4.131 4.170 0.000 0.000 0.286 49 I C 0.720 176.811 176.117 -0.044 0.000 1.144 49 I CA -0.012 61.252 61.300 -0.059 0.000 1.370 49 I CB -0.284 37.663 38.000 -0.089 0.000 1.420 49 I HN 0.485 nan 8.210 nan 0.000 0.540 50 S N 6.054 121.752 115.700 -0.004 0.000 3.452 50 S HA -0.128 4.342 4.470 0.000 0.000 0.410 50 S C 0.135 174.731 174.600 -0.008 0.000 1.076 50 S CA 0.311 58.546 58.200 0.058 0.000 1.538 50 S CB -0.506 62.829 63.200 0.225 0.000 1.006 50 S HN 0.570 nan 8.310 nan 0.000 0.576 51 Q N 1.832 121.600 119.800 -0.054 0.000 2.293 51 Q HA 0.597 4.938 4.340 0.000 0.000 0.261 51 Q C 0.108 175.990 176.000 -0.196 0.000 0.960 51 Q CA -0.167 55.560 55.803 -0.127 0.000 0.882 51 Q CB 1.326 30.006 28.738 -0.096 0.000 1.275 51 Q HN 0.840 nan 8.270 nan 0.000 0.445 52 G N 2.171 110.734 108.800 -0.395 0.000 2.362 52 G HA2 0.000 3.960 3.960 0.000 0.000 0.656 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.656 52 G C -1.821 172.654 174.900 -0.708 0.000 1.376 52 G CA -0.975 43.850 45.100 -0.459 0.000 0.971 52 G HN 0.655 nan 8.290 nan 0.000 0.636 53 H N 1.204 120.158 119.070 -0.193 0.000 2.917 53 H HA 0.399 4.955 4.556 0.001 0.000 0.279 53 H C -2.040 172.945 175.328 -0.572 0.000 1.211 53 H CA -0.807 55.051 56.048 -0.316 0.000 1.534 53 H CB 1.468 31.122 29.762 -0.179 0.000 1.581 53 H HN 0.641 nan 8.280 nan 0.000 0.510 54 P HA 0.278 nan 4.420 nan 0.000 0.279 54 P C -2.743 174.339 177.300 -0.363 0.000 1.252 54 P CA -1.591 61.067 63.100 -0.737 0.000 0.811 54 P CB 1.210 32.150 31.700 -1.266 0.000 1.035 55 P HA 0.230 nan 4.420 nan 0.000 0.274 55 P C -2.435 174.892 177.300 0.045 0.000 1.231 55 P CA -1.460 61.599 63.100 -0.069 0.000 0.790 55 P CB -0.619 31.095 31.700 0.025 0.000 0.951 56 P HA 0.041 nan 4.420 nan 0.000 0.274 56 P C -0.303 176.955 177.300 -0.071 0.000 1.231 56 P CA -0.102 62.986 63.100 -0.019 0.000 0.790 56 P CB 0.377 32.053 31.700 -0.040 0.000 0.951 57 V N 4.458 124.208 119.914 -0.273 0.000 2.450 57 V HA 0.066 4.186 4.120 0.000 0.000 0.281 57 V C -1.352 174.580 176.094 -0.270 0.000 1.019 57 V CA -0.817 61.131 62.300 -0.586 0.000 1.062 57 V CB -0.457 31.067 31.823 -0.499 0.000 0.979 57 V HN 0.628 nan 8.190 nan 0.000 0.477 58 P HA 0.176 nan 4.420 nan 0.000 0.271 58 P C -0.218 177.039 177.300 -0.071 0.000 1.218 58 P CA -0.560 62.497 63.100 -0.073 0.000 0.780 58 P CB 0.770 32.469 31.700 -0.001 0.000 0.901 59 R N 3.054 123.528 120.500 -0.042 0.000 2.543 59 R HA 0.228 4.568 4.340 0.000 0.000 0.277 59 R C -1.991 174.296 176.300 -0.021 0.000 1.074 59 R CA -1.367 54.714 56.100 -0.032 0.000 1.076 59 R CB -0.310 29.978 30.300 -0.020 0.000 0.993 59 R HN 0.354 nan 8.270 nan 0.000 0.459 60 P HA 0.045 nan 4.420 nan 0.000 0.267 60 P C -2.442 174.864 177.300 0.010 0.000 1.201 60 P CA -0.740 62.353 63.100 -0.012 0.000 0.775 60 P CB -0.020 31.672 31.700 -0.012 0.000 0.854 61 P HA 0.083 nan 4.420 nan 0.000 0.267 61 P C 0.790 178.113 177.300 0.037 0.000 1.200 61 P CA -0.135 62.990 63.100 0.041 0.000 0.772 61 P CB 0.555 32.296 31.700 0.070 0.000 0.855 62 R N 2.919 123.438 120.500 0.030 0.000 2.070 62 R HA -0.058 4.282 4.340 0.000 0.000 0.233 62 R C 0.034 176.353 176.300 0.031 0.000 1.137 62 R CA 1.542 57.657 56.100 0.025 0.000 0.945 62 R CB -1.111 29.199 30.300 0.017 0.000 0.845 62 R HN 0.313 nan 8.270 nan 0.000 0.430 63 V N 1.723 121.657 119.914 0.034 0.000 2.387 63 V HA 0.270 4.391 4.120 0.000 0.000 0.260 63 V C -0.401 175.729 176.094 0.060 0.000 1.054 63 V CA -0.152 62.169 62.300 0.035 0.000 0.967 63 V CB 0.835 32.669 31.823 0.018 0.000 1.036 63 V HN 0.033 nan 8.190 nan 0.000 0.481 64 V N 4.075 124.026 119.914 0.063 0.000 2.851 64 V HA 0.430 4.550 4.120 0.000 0.000 0.307 64 V C -1.190 174.962 176.094 0.096 0.000 1.129 64 V CA -0.787 61.568 62.300 0.092 0.000 0.932 64 V CB 2.679 34.559 31.823 0.095 0.000 1.024 64 V HN 0.790 nan 8.190 nan 0.000 0.426 65 D N 3.806 124.279 120.400 0.121 0.000 2.233 65 D HA 0.487 5.128 4.640 0.000 0.000 0.240 65 D C -0.379 176.132 176.300 0.353 0.000 1.074 65 D CA -0.095 54.005 54.000 0.167 0.000 0.838 65 D CB 1.760 42.539 40.800 -0.035 0.000 1.124 65 D HN 0.401 nan 8.370 nan 0.000 0.475 66 K N 2.357 122.959 120.400 0.337 0.000 2.378 66 K HA 0.609 4.929 4.320 0.000 0.000 0.252 66 K C -1.720 174.956 176.600 0.127 0.000 0.931 66 K CA -0.907 55.522 56.287 0.236 0.000 0.794 66 K CB 1.617 34.193 32.500 0.127 0.000 1.181 66 K HN 0.252 nan 8.250 nan 0.000 0.425 67 L N 2.457 123.610 121.223 -0.118 0.000 2.446 67 L HA 0.413 4.753 4.340 0.000 0.000 0.268 67 L C -1.567 175.192 176.870 -0.185 0.000 0.975 67 L CA 0.052 54.722 54.840 -0.284 0.000 0.848 67 L CB 1.937 43.508 42.059 -0.814 0.000 1.225 67 L HN 0.530 nan 8.230 nan 0.000 0.410 68 S N 5.623 121.263 115.700 -0.101 0.000 2.552 68 S HA 0.874 5.344 4.470 0.000 0.000 0.314 68 S C -1.138 173.426 174.600 -0.060 0.000 1.099 68 S CA -0.443 57.719 58.200 -0.063 0.000 1.070 68 S CB 0.586 63.770 63.200 -0.026 0.000 0.998 68 S HN 0.593 nan 8.310 nan 0.000 0.474 69 L N 3.631 124.819 121.223 -0.057 0.000 2.431 69 L HA 0.594 4.934 4.340 0.000 0.000 0.266 69 L C -0.918 175.937 176.870 -0.024 0.000 0.978 69 L CA -0.811 53.997 54.840 -0.053 0.000 0.822 69 L CB 2.119 44.123 42.059 -0.091 0.000 1.310 69 L HN 0.571 nan 8.230 nan 0.000 0.409 70 C N 3.477 122.768 119.300 -0.015 0.000 2.350 70 C HA 0.662 5.122 4.460 0.000 0.000 0.348 70 C C 0.146 175.139 174.990 0.005 0.000 1.260 70 C CA -0.516 58.505 59.018 0.005 0.000 1.966 70 C CB 0.206 27.951 27.740 0.009 0.000 2.380 70 C HN 0.492 nan 8.230 nan 0.000 0.535 71 I N 2.824 123.412 120.570 0.031 0.000 2.436 71 I HA 0.469 4.639 4.170 0.000 0.000 0.289 71 I C 0.426 176.580 176.117 0.061 0.000 1.010 71 I CA -0.243 61.084 61.300 0.044 0.000 1.098 71 I CB 1.389 39.442 38.000 0.089 0.000 1.266 71 I HN 0.714 nan 8.210 nan 0.000 0.434 72 A N 8.453 131.304 122.820 0.051 0.000 2.454 72 A HA 0.577 4.897 4.320 0.000 0.000 0.260 72 A C -2.401 175.226 177.584 0.071 0.000 1.106 72 A CA -1.047 51.021 52.037 0.052 0.000 0.780 72 A CB -0.440 18.583 19.000 0.038 0.000 1.044 72 A HN 0.395 nan 8.150 nan 0.000 0.498 73 P HA 0.288 nan 4.420 nan 0.000 0.281 73 P C 0.838 178.173 177.300 0.058 0.000 1.264 73 P CA -0.134 63.010 63.100 0.073 0.000 0.824 73 P CB 1.331 33.070 31.700 0.066 0.000 1.092 74 G N 0.818 109.654 108.800 0.058 0.000 2.623 74 G HA2 -0.023 3.938 3.960 0.000 0.000 0.214 74 G HA3 -0.023 3.938 3.960 0.000 0.000 0.214 74 G C 0.408 175.329 174.900 0.034 0.000 1.138 74 G CA 0.189 45.316 45.100 0.046 0.000 0.794 74 G HN 0.619 nan 8.290 nan 0.000 0.535 75 K N -0.618 119.802 120.400 0.034 0.000 2.395 75 K HA 0.782 5.102 4.320 0.000 0.000 0.247 75 K C -0.719 175.895 176.600 0.022 0.000 0.973 75 K CA -0.859 55.440 56.287 0.021 0.000 0.828 75 K CB 2.193 34.700 32.500 0.011 0.000 1.272 75 K HN -0.061 nan 8.250 nan 0.000 0.439 76 A N 1.332 124.161 122.820 0.015 0.000 2.407 76 A HA 0.297 4.618 4.320 0.000 0.000 0.248 76 A C -0.037 177.556 177.584 0.015 0.000 1.082 76 A CA -0.627 51.419 52.037 0.015 0.000 0.785 76 A CB 0.020 19.025 19.000 0.009 0.000 1.020 76 A HN 0.812 nan 8.150 nan 0.000 0.489 77 C N 1.918 121.228 119.300 0.018 0.000 2.652 77 C HA 0.440 4.900 4.460 0.000 0.000 0.412 77 C C 1.512 176.507 174.990 0.009 0.000 1.294 77 C CA -0.109 58.920 59.018 0.019 0.000 2.127 77 C CB -0.282 27.471 27.740 0.021 0.000 2.691 77 C HN 0.980 nan 8.230 nan 0.000 0.615 78 S N 2.996 118.700 115.700 0.007 0.000 2.579 78 S HA 0.139 4.609 4.470 0.000 0.000 0.275 78 S C -1.753 172.842 174.600 -0.007 0.000 1.345 78 S CA -0.615 57.584 58.200 -0.002 0.000 1.031 78 S CB 0.361 63.560 63.200 -0.003 0.000 0.892 78 S HN 0.603 nan 8.310 nan 0.000 0.529 79 P HA -0.055 nan 4.420 nan 0.000 0.216 79 P C 1.724 179.010 177.300 -0.023 0.000 1.157 79 P CA 1.818 64.909 63.100 -0.014 0.000 0.880 79 P CB -0.483 31.208 31.700 -0.014 0.000 0.791 80 G N -0.557 108.225 108.800 -0.030 0.000 2.422 80 G HA2 -0.176 3.784 3.960 0.000 0.000 0.218 80 G HA3 -0.176 3.784 3.960 0.000 0.000 0.218 80 G C 1.601 176.463 174.900 -0.063 0.000 1.140 80 G CA 0.840 45.912 45.100 -0.048 0.000 0.775 80 G HN 0.351 nan 8.290 nan 0.000 0.545 81 A N 0.676 123.471 122.820 -0.042 0.000 1.897 81 A HA 0.109 4.430 4.320 0.000 0.000 0.215 81 A C 2.662 180.228 177.584 -0.029 0.000 1.181 81 A CA 1.995 54.009 52.037 -0.038 0.000 0.620 81 A CB -0.520 18.478 19.000 -0.003 0.000 0.821 81 A HN 0.266 nan 8.150 nan 0.000 0.443 82 S N -0.251 115.439 115.700 -0.017 0.000 2.399 82 S HA -0.145 4.325 4.470 0.000 0.000 0.231 82 S C 1.812 176.402 174.600 -0.017 0.000 1.022 82 S CA 1.455 59.650 58.200 -0.009 0.000 0.983 82 S CB -0.240 62.958 63.200 -0.004 0.000 0.803 82 S HN 0.687 nan 8.310 nan 0.000 0.480 83 E N 0.882 121.063 120.200 -0.031 0.000 2.047 83 E HA -0.124 4.226 4.350 0.000 0.000 0.191 83 E C 2.153 178.727 176.600 -0.044 0.000 0.987 83 E CA 1.477 57.856 56.400 -0.035 0.000 0.799 83 E CB -0.292 29.383 29.700 -0.042 0.000 0.752 83 E HN 0.718 nan 8.360 nan 0.000 0.449 84 I N -0.745 119.774 120.570 -0.086 0.000 2.406 84 I HA -0.102 4.068 4.170 0.000 0.000 0.249 84 I C 2.550 178.658 176.117 -0.015 0.000 1.122 84 I CA 1.470 62.695 61.300 -0.125 0.000 1.431 84 I CB -0.637 37.108 38.000 -0.425 0.000 1.087 84 I HN -0.016 nan 8.210 nan 0.000 0.424 85 T N -1.568 112.982 114.554 -0.006 0.000 2.978 85 T HA 0.261 4.612 4.350 0.000 0.000 0.262 85 T C 1.774 176.493 174.700 0.032 0.000 1.063 85 T CA 0.674 62.799 62.100 0.041 0.000 1.140 85 T CB -0.415 68.477 68.868 0.040 0.000 0.886 85 T HN 0.782 nan 8.240 nan 0.000 0.470 86 G N 1.261 110.070 108.800 0.016 0.000 2.147 86 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 86 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 86 G C -0.178 174.731 174.900 0.015 0.000 1.005 86 G CA 0.350 45.458 45.100 0.013 0.000 0.713 86 G HN 0.675 nan 8.290 nan 0.000 0.515 87 L N 0.341 121.575 121.223 0.018 0.000 2.341 87 L HA 0.858 5.199 4.340 0.000 0.000 0.267 87 L C 0.403 177.285 176.870 0.019 0.000 1.009 87 L CA -0.449 54.404 54.840 0.021 0.000 0.819 87 L CB 2.408 44.485 42.059 0.030 0.000 1.323 87 L HN 0.461 nan 8.230 nan 0.000 0.425 88 S N -0.528 115.183 115.700 0.019 0.000 2.579 88 S HA 0.350 4.820 4.470 0.000 0.000 0.272 88 S C 0.187 174.799 174.600 0.021 0.000 1.141 88 S CA -0.912 57.298 58.200 0.018 0.000 0.843 88 S CB 2.213 65.421 63.200 0.012 0.000 1.122 88 S HN 0.683 nan 8.310 nan 0.000 0.468 89 K N 0.878 121.291 120.400 0.022 0.000 2.032 89 K HA -0.134 4.186 4.320 0.000 0.000 0.209 89 K C 2.168 178.780 176.600 0.019 0.000 1.048 89 K CA 1.821 58.122 56.287 0.024 0.000 0.927 89 K CB -0.863 31.651 32.500 0.023 0.000 0.712 89 K HN 0.764 nan 8.250 nan 0.000 0.441 90 A N 0.943 123.772 122.820 0.015 0.000 1.908 90 A HA -0.221 4.099 4.320 0.000 0.000 0.218 90 A C 2.014 179.605 177.584 0.012 0.000 1.181 90 A CA 2.050 54.094 52.037 0.012 0.000 0.627 90 A CB -0.634 18.372 19.000 0.009 0.000 0.818 90 A HN 0.512 nan 8.150 nan 0.000 0.445 91 E N -0.039 120.168 120.200 0.012 0.000 2.106 91 E HA -0.075 4.275 4.350 0.000 0.000 0.192 91 E C 1.815 178.423 176.600 0.013 0.000 0.984 91 E CA 1.011 57.418 56.400 0.011 0.000 0.806 91 E CB -0.351 29.356 29.700 0.011 0.000 0.750 91 E HN 0.601 nan 8.360 nan 0.000 0.458 92 L N 0.197 121.430 121.223 0.016 0.000 2.093 92 L HA -0.120 4.220 4.340 0.000 0.000 0.208 92 L C 2.362 179.242 176.870 0.016 0.000 1.085 92 L CA 1.381 56.232 54.840 0.018 0.000 0.755 92 L CB -0.298 41.776 42.059 0.025 0.000 0.904 92 L HN 0.160 nan 8.230 nan 0.000 0.435 93 E N -0.626 119.584 120.200 0.017 0.000 2.047 93 E HA -0.210 4.140 4.350 0.000 0.000 0.191 93 E C 2.248 178.855 176.600 0.011 0.000 0.987 93 E CA 1.177 57.586 56.400 0.015 0.000 0.799 93 E CB -0.153 29.556 29.700 0.016 0.000 0.752 93 E HN 0.196 nan 8.360 nan 0.000 0.449 94 V N 1.206 121.126 119.914 0.010 0.000 2.759 94 V HA -0.209 3.911 4.120 0.000 0.000 0.256 94 V C 1.375 177.473 176.094 0.007 0.000 1.080 94 V CA 1.640 63.945 62.300 0.008 0.000 1.101 94 V CB -0.164 31.663 31.823 0.007 0.000 0.698 94 V HN 0.250 nan 8.190 nan 0.000 0.477 95 Q N -0.372 119.432 119.800 0.007 0.000 2.247 95 Q HA 0.258 4.598 4.340 0.000 0.000 0.205 95 Q C 1.341 177.344 176.000 0.005 0.000 0.896 95 Q CA 0.478 56.285 55.803 0.006 0.000 0.950 95 Q CB 0.415 29.156 28.738 0.006 0.000 1.054 95 Q HN 0.724 nan 8.270 nan 0.000 0.482 96 G N 1.969 110.773 108.800 0.006 0.000 2.198 96 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 96 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 96 G C -0.069 174.833 174.900 0.004 0.000 1.025 96 G CA -0.100 45.003 45.100 0.005 0.000 0.769 96 G HN 0.103 nan 8.290 nan 0.000 0.507 97 R N 0.109 120.613 120.500 0.006 0.000 2.543 97 R HA 0.356 4.696 4.340 0.000 0.000 0.277 97 R C 0.905 177.210 176.300 0.008 0.000 1.074 97 R CA 0.038 56.141 56.100 0.005 0.000 1.076 97 R CB 0.416 30.722 30.300 0.010 0.000 0.993 97 R HN 0.651 nan 8.270 nan 0.000 0.459 98 Q N 1.819 121.619 119.800 0.000 0.000 2.193 98 Q HA 0.347 4.687 4.340 0.000 0.000 0.246 98 Q C 0.259 176.268 176.000 0.015 0.000 0.959 98 Q CA -0.854 54.951 55.803 0.003 0.000 0.904 98 Q CB 1.418 30.149 28.738 -0.011 0.000 1.238 98 Q HN 0.181 nan 8.270 nan 0.000 0.469 99 R N 0.319 120.838 120.500 0.033 0.000 2.738 99 R HA 0.128 4.469 4.340 0.000 0.000 0.275 99 R C -0.206 176.145 176.300 0.086 0.000 1.121 99 R CA -0.227 55.918 56.100 0.075 0.000 1.207 99 R CB 0.157 30.507 30.300 0.083 0.000 1.141 99 R HN 0.572 nan 8.270 nan 0.000 0.571 100 F N 2.874 122.833 119.950 0.014 0.000 2.556 100 F HA -0.043 4.485 4.527 0.001 0.000 0.344 100 F C 0.217 176.022 175.800 0.009 0.000 1.255 100 F CA 0.017 58.023 58.000 0.011 0.000 1.091 100 F CB -0.261 38.747 39.000 0.014 0.000 1.325 100 F HN 0.444 nan 8.300 nan 0.000 0.627 101 D N 1.840 122.267 120.400 0.044 0.000 2.689 101 D HA 0.164 4.804 4.640 0.000 0.000 0.255 101 D C 0.496 176.807 176.300 0.019 0.000 1.113 101 D CA -0.614 53.422 54.000 0.061 0.000 1.115 101 D CB 0.321 41.138 40.800 0.028 0.000 1.334 101 D HN 0.143 nan 8.370 nan 0.000 0.621 102 D N -0.824 119.592 120.400 0.026 0.000 2.144 102 D HA -0.154 4.486 4.640 0.000 0.000 0.199 102 D C 1.431 177.722 176.300 -0.013 0.000 0.984 102 D CA 1.084 55.094 54.000 0.017 0.000 0.834 102 D CB -0.233 40.580 40.800 0.021 0.000 0.955 102 D HN 0.452 nan 8.370 nan 0.000 0.465 103 N N 0.343 119.027 118.700 -0.027 0.000 2.166 103 N HA -0.145 4.596 4.740 0.000 0.000 0.186 103 N C 1.682 177.148 175.510 -0.073 0.000 1.019 103 N CA 0.472 53.499 53.050 -0.039 0.000 0.856 103 N CB -0.191 38.275 38.487 -0.034 0.000 0.993 103 N HN 0.027 nan 8.380 nan 0.000 0.426 104 L N 0.293 121.439 121.223 -0.129 0.000 2.093 104 L HA 0.135 4.475 4.340 0.000 0.000 0.208 104 L C 2.066 178.823 176.870 -0.187 0.000 1.085 104 L CA 1.770 56.475 54.840 -0.224 0.000 0.755 104 L CB -1.121 40.673 42.059 -0.441 0.000 0.904 104 L HN 0.227 nan 8.230 nan 0.000 0.435 105 A N -0.303 122.448 122.820 -0.115 0.000 1.898 105 A HA -0.159 4.161 4.320 0.000 0.000 0.216 105 A C 2.259 179.832 177.584 -0.018 0.000 1.181 105 A CA 1.981 53.997 52.037 -0.035 0.000 0.620 105 A CB -0.802 18.214 19.000 0.026 0.000 0.819 105 A HN 0.494 nan 8.150 nan 0.000 0.442 106 I N -0.624 119.935 120.570 -0.019 0.000 2.226 106 I HA -0.245 3.925 4.170 0.000 0.000 0.245 106 I C 2.489 178.607 176.117 0.002 0.000 1.100 106 I CA 1.123 62.420 61.300 -0.004 0.000 1.374 106 I CB -0.261 37.736 38.000 -0.004 0.000 1.057 106 I HN 0.368 nan 8.210 nan 0.000 0.413 107 L N 0.431 121.642 121.223 -0.019 0.000 2.012 107 L HA -0.253 4.087 4.340 0.000 0.000 0.210 107 L C 2.556 179.442 176.870 0.027 0.000 1.073 107 L CA 1.647 56.482 54.840 -0.007 0.000 0.748 107 L CB -0.179 41.846 42.059 -0.056 0.000 0.891 107 L HN 0.224 nan 8.230 nan 0.000 0.431 108 L N -0.721 120.495 121.223 -0.013 0.000 2.042 108 L HA -0.258 4.083 4.340 0.000 0.000 0.210 108 L C 2.782 179.709 176.870 0.094 0.000 1.076 108 L CA 1.233 56.087 54.840 0.023 0.000 0.749 108 L CB -0.550 41.494 42.059 -0.024 0.000 0.893 108 L HN 0.275 nan 8.230 nan 0.000 0.432 109 R N 0.734 121.265 120.500 0.053 0.000 2.073 109 R HA -0.134 4.206 4.340 0.000 0.000 0.234 109 R C 2.186 178.523 176.300 0.062 0.000 1.134 109 R CA 1.831 57.960 56.100 0.048 0.000 0.952 109 R CB -0.730 29.585 30.300 0.025 0.000 0.850 109 R HN 0.311 nan 8.270 nan 0.000 0.433 110 A N -0.667 122.195 122.820 0.069 0.000 1.969 110 A HA -0.097 4.223 4.320 0.000 0.000 0.218 110 A C 2.151 179.790 177.584 0.092 0.000 1.169 110 A CA 1.273 53.348 52.037 0.065 0.000 0.635 110 A CB -0.785 18.250 19.000 0.057 0.000 0.810 110 A HN 0.493 nan 8.150 nan 0.000 0.445 111 F N 0.340 120.285 119.950 -0.007 0.000 2.113 111 F HA -0.055 4.472 4.527 -0.000 0.000 0.297 111 F C 1.831 177.634 175.800 0.005 0.000 1.103 111 F CA 1.583 59.583 58.000 0.000 0.000 1.248 111 F CB -0.167 38.831 39.000 -0.002 0.000 0.999 111 F HN 0.127 nan 8.300 nan 0.000 0.475 112 L N -0.053 121.250 121.223 0.133 0.000 2.141 112 L HA -0.201 4.140 4.340 0.000 0.000 0.209 112 L C 2.521 179.370 176.870 -0.036 0.000 1.094 112 L CA 1.417 56.279 54.840 0.037 0.000 0.763 112 L CB -0.778 41.326 42.059 0.075 0.000 0.908 112 L HN 0.240 nan 8.230 nan 0.000 0.437 113 Q N 0.145 119.933 119.800 -0.021 0.000 2.224 113 Q HA -0.170 4.171 4.340 0.000 0.000 0.203 113 Q C 2.172 178.140 176.000 -0.053 0.000 0.970 113 Q CA 1.094 56.882 55.803 -0.025 0.000 0.865 113 Q CB 0.149 28.883 28.738 -0.008 0.000 0.922 113 Q HN 0.405 nan 8.270 nan 0.000 0.445 114 R N -0.041 120.396 120.500 -0.105 0.000 2.280 114 R HA -0.012 4.329 4.340 0.000 0.000 0.207 114 R C 0.031 176.254 176.300 -0.128 0.000 1.043 114 R CA 0.344 56.367 56.100 -0.128 0.000 1.006 114 R CB 0.291 30.478 30.300 -0.189 0.000 0.885 114 R HN 0.249 nan 8.270 nan 0.000 0.467 115 Q N 1.214 120.938 119.800 -0.127 0.000 2.241 115 Q HA 0.285 4.626 4.340 0.000 0.000 0.254 115 Q C -2.327 173.667 176.000 -0.010 0.000 0.917 115 Q CA -2.768 52.991 55.803 -0.075 0.000 0.919 115 Q CB 0.977 29.662 28.738 -0.088 0.000 1.237 115 Q HN 0.002 nan 8.270 nan 0.000 0.434 116 P HA 0.003 nan 4.420 nan 0.000 0.268 116 P C -0.423 176.905 177.300 0.045 0.000 1.204 116 P CA 0.044 63.180 63.100 0.060 0.000 0.768 116 P CB 0.753 32.534 31.700 0.136 0.000 0.842 117 Q N 3.459 123.285 119.800 0.043 0.000 2.205 117 Q HA 0.431 4.771 4.340 0.000 0.000 0.249 117 Q C -1.960 174.071 176.000 0.052 0.000 0.948 117 Q CA -1.890 53.943 55.803 0.050 0.000 0.895 117 Q CB 0.160 28.930 28.738 0.052 0.000 1.249 117 Q HN 0.424 nan 8.270 nan 0.000 0.458 118 P HA 0.152 nan 4.420 nan 0.000 0.274 118 P C -0.573 176.777 177.300 0.083 0.000 1.237 118 P CA -0.370 62.797 63.100 0.111 0.000 0.793 118 P CB 0.863 32.632 31.700 0.115 0.000 0.977 119 C N 2.416 121.802 119.300 0.143 0.000 2.435 119 C HA 0.697 5.157 4.460 0.000 0.000 0.333 119 C C -0.281 174.796 174.990 0.145 0.000 1.202 119 C CA -0.339 58.733 59.018 0.091 0.000 1.830 119 C CB 0.263 28.038 27.740 0.059 0.000 2.326 119 C HN 0.796 nan 8.230 nan 0.000 0.507 120 C N 7.134 126.471 119.300 0.062 0.000 2.397 120 C HA 0.592 5.052 4.460 0.000 0.000 0.325 120 C C -0.479 174.519 174.990 0.013 0.000 1.201 120 C CA -0.680 58.380 59.018 0.070 0.000 1.377 120 C CB -0.291 27.470 27.740 0.036 0.000 2.038 120 C HN 0.969 nan 8.230 nan 0.000 0.457 121 L N 6.130 127.367 121.223 0.024 0.000 2.367 121 L HA 0.516 4.857 4.340 0.000 0.000 0.275 121 L C -0.200 176.792 176.870 0.203 0.000 1.129 121 L CA -0.159 54.729 54.840 0.080 0.000 0.839 121 L CB 0.926 43.031 42.059 0.076 0.000 1.133 121 L HN 0.394 nan 8.230 nan 0.000 0.453 122 V N 2.868 122.883 119.914 0.168 0.000 2.378 122 V HA 0.777 4.898 4.120 0.000 0.000 0.288 122 V C 0.037 176.332 176.094 0.335 0.000 1.016 122 V CA -0.431 62.008 62.300 0.231 0.000 0.840 122 V CB 1.337 33.128 31.823 -0.053 0.000 0.994 122 V HN 0.881 nan 8.190 nan 0.000 0.431 123 A N 2.851 125.877 122.820 0.344 0.000 2.449 123 A HA 0.717 5.038 4.320 0.000 0.000 0.302 123 A C -1.113 176.541 177.584 0.118 0.000 1.048 123 A CA -0.709 51.428 52.037 0.165 0.000 0.708 123 A CB 1.134 20.073 19.000 -0.102 0.000 1.274 123 A HN 0.949 nan 8.150 nan 0.000 0.410 124 H N 1.850 120.954 119.070 0.057 0.000 2.819 124 H HA 0.270 4.826 4.556 0.000 0.000 0.303 124 H C 1.003 176.329 175.328 -0.003 0.000 1.058 124 H CA 1.718 57.793 56.048 0.044 0.000 1.471 124 H CB 0.100 29.894 29.762 0.053 0.000 1.480 124 H HN 0.829 nan 8.280 nan 0.000 0.517 125 N N 2.748 121.270 118.700 -0.298 0.000 2.735 125 N HA -0.210 4.531 4.740 0.000 0.000 0.248 125 N C 1.039 176.477 175.510 -0.119 0.000 1.083 125 N CA 0.347 53.296 53.050 -0.169 0.000 0.703 125 N CB -0.791 37.635 38.487 -0.103 0.000 1.005 125 N HN 0.923 nan 8.380 nan 0.000 0.550 126 G N 0.162 108.811 108.800 -0.251 0.000 2.408 126 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 126 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 126 G C 1.059 175.678 174.900 -0.468 0.000 1.150 126 G CA 1.210 45.867 45.100 -0.738 0.000 0.776 126 G HN 0.438 nan 8.290 nan 0.000 0.542 127 D N 0.163 120.546 120.400 -0.029 0.000 2.219 127 D HA -0.007 4.634 4.640 0.000 0.000 0.205 127 D C 2.495 178.847 176.300 0.086 0.000 0.970 127 D CA 0.602 54.701 54.000 0.166 0.000 0.851 127 D CB -0.008 40.894 40.800 0.169 0.000 0.943 127 D HN 0.292 nan 8.370 nan 0.000 0.488 128 R N -1.802 118.728 120.500 0.050 0.000 2.335 128 R HA 0.103 4.443 4.340 0.000 0.000 0.210 128 R C 0.905 177.287 176.300 0.137 0.000 0.892 128 R CA 0.081 56.227 56.100 0.077 0.000 1.048 128 R CB 0.820 31.160 30.300 0.068 0.000 1.067 128 R HN 0.225 nan 8.270 nan 0.000 0.524 129 Y N 0.096 120.368 120.300 -0.046 0.000 3.280 129 Y HA 0.097 4.647 4.550 0.000 0.000 0.195 129 Y C 0.960 176.837 175.900 -0.039 0.000 0.916 129 Y CA 0.393 58.476 58.100 -0.028 0.000 1.655 129 Y CB 0.334 38.782 38.460 -0.019 0.000 1.472 129 Y HN -0.190 nan 8.280 nan 0.000 0.384 130 D N 0.542 120.948 120.400 0.010 0.000 2.097 130 D HA -0.166 4.474 4.640 0.000 0.000 0.195 130 D C 1.958 178.275 176.300 0.029 0.000 0.989 130 D CA 2.358 56.324 54.000 -0.057 0.000 0.827 130 D CB -0.405 40.299 40.800 -0.161 0.000 0.966 130 D HN 0.399 nan 8.370 nan 0.000 0.456 131 F N 0.203 120.247 119.950 0.157 0.000 2.113 131 F HA -0.003 4.524 4.527 0.000 0.000 0.297 131 F C -0.517 175.285 175.800 0.003 0.000 1.103 131 F CA 0.156 58.278 58.000 0.202 0.000 1.248 131 F CB -1.433 37.656 39.000 0.148 0.000 0.999 131 F HN 0.013 nan 8.300 nan 0.000 0.475 132 P HA -0.170 nan 4.420 nan 0.000 0.217 132 P C 1.879 179.116 177.300 -0.105 0.000 1.150 132 P CA 1.284 64.355 63.100 -0.049 0.000 0.832 132 P CB 0.007 31.679 31.700 -0.047 0.000 0.787 133 L N -1.315 119.825 121.223 -0.139 0.000 2.027 133 L HA -0.139 4.201 4.340 0.000 0.000 0.206 133 L C 2.173 178.946 176.870 -0.162 0.000 1.074 133 L CA 1.215 55.928 54.840 -0.212 0.000 0.745 133 L CB -0.703 41.151 42.059 -0.341 0.000 0.898 133 L HN -0.051 nan 8.230 nan 0.000 0.433 134 L N -0.225 120.994 121.223 -0.008 0.000 2.141 134 L HA -0.235 4.105 4.340 0.000 0.000 0.209 134 L C 2.423 179.338 176.870 0.075 0.000 1.094 134 L CA 1.612 56.488 54.840 0.060 0.000 0.763 134 L CB -0.533 41.691 42.059 0.275 0.000 0.908 134 L HN 0.302 nan 8.230 nan 0.000 0.437 135 Q N -1.325 118.549 119.800 0.124 0.000 2.119 135 Q HA -0.159 4.181 4.340 0.000 0.000 0.201 135 Q C 2.035 177.969 176.000 -0.111 0.000 0.972 135 Q CA 2.342 58.172 55.803 0.044 0.000 0.847 135 Q CB -0.253 28.421 28.738 -0.107 0.000 0.903 135 Q HN 0.473 nan 8.270 nan 0.000 0.433 136 T N 0.906 115.322 114.554 -0.230 0.000 2.746 136 T HA -0.113 4.237 4.350 0.000 0.000 0.267 136 T C 1.350 175.835 174.700 -0.358 0.000 1.039 136 T CA 1.334 63.210 62.100 -0.374 0.000 1.142 136 T CB -0.150 68.319 68.868 -0.666 0.000 0.866 136 T HN 0.323 nan 8.240 nan 0.000 0.444 137 E N 1.042 120.986 120.200 -0.427 0.000 2.072 137 E HA 0.005 4.356 4.350 0.000 0.000 0.191 137 E C 2.251 178.595 176.600 -0.427 0.000 0.985 137 E CA 0.780 56.786 56.400 -0.655 0.000 0.801 137 E CB -0.298 28.547 29.700 -1.425 0.000 0.750 137 E HN 0.469 nan 8.360 nan 0.000 0.452 138 L N 0.323 121.420 121.223 -0.209 0.000 2.313 138 L HA -0.016 4.324 4.340 0.000 0.000 0.214 138 L C 2.388 179.263 176.870 0.008 0.000 1.119 138 L CA 0.610 55.468 54.840 0.029 0.000 0.809 138 L CB -0.306 41.824 42.059 0.117 0.000 0.933 138 L HN 0.022 nan 8.230 nan 0.000 0.449 139 A N 0.072 122.859 122.820 -0.055 0.000 2.066 139 A HA -0.114 4.206 4.320 0.000 0.000 0.218 139 A C 2.337 179.897 177.584 -0.039 0.000 1.157 139 A CA 0.876 52.884 52.037 -0.049 0.000 0.670 139 A CB -0.311 18.637 19.000 -0.087 0.000 0.804 139 A HN 0.310 nan 8.150 nan 0.000 0.453 140 R N -0.620 119.851 120.500 -0.049 0.000 2.189 140 R HA 0.113 4.453 4.340 0.000 0.000 0.218 140 R C -0.074 176.238 176.300 0.019 0.000 1.074 140 R CA 0.181 56.270 56.100 -0.019 0.000 0.991 140 R CB -0.356 29.928 30.300 -0.025 0.000 0.883 140 R HN 0.425 nan 8.270 nan 0.000 0.457 141 L N 0.711 121.958 121.223 0.041 0.000 2.395 141 L HA 0.067 4.408 4.340 0.000 0.000 0.269 141 L C 1.718 178.612 176.870 0.040 0.000 1.133 141 L CA -0.292 54.585 54.840 0.062 0.000 0.812 141 L CB 1.410 43.530 42.059 0.103 0.000 1.125 141 L HN 0.088 nan 8.230 nan 0.000 0.452 142 S N -0.623 115.099 115.700 0.036 0.000 2.395 142 S HA -0.066 4.404 4.470 0.000 0.000 0.225 142 S C 0.966 175.580 174.600 0.024 0.000 1.027 142 S CA 0.420 58.635 58.200 0.025 0.000 0.965 142 S CB -0.646 62.567 63.200 0.021 0.000 0.812 142 S HN 0.804 nan 8.310 nan 0.000 0.482 143 T N 2.247 116.819 114.554 0.029 0.000 2.930 143 T HA 0.408 4.758 4.350 0.000 0.000 0.306 143 T C -2.433 172.284 174.700 0.029 0.000 1.045 143 T CA -1.583 60.533 62.100 0.026 0.000 1.134 143 T CB -0.015 68.869 68.868 0.027 0.000 0.961 143 T HN 0.194 nan 8.240 nan 0.000 0.545 144 P HA 0.095 nan 4.420 nan 0.000 0.268 144 P C 0.049 177.367 177.300 0.031 0.000 1.208 144 P CA -0.347 62.765 63.100 0.021 0.000 0.777 144 P CB 0.402 32.110 31.700 0.013 0.000 0.875 145 S N 2.622 118.344 115.700 0.036 0.000 2.525 145 S HA 0.103 4.573 4.470 0.000 0.000 0.285 145 S C -0.975 173.641 174.600 0.027 0.000 1.283 145 S CA -1.138 57.092 58.200 0.050 0.000 1.072 145 S CB -0.230 63.014 63.200 0.075 0.000 0.867 145 S HN 0.327 nan 8.310 nan 0.000 0.492 146 P HA -0.016 nan 4.420 nan 0.000 0.223 146 P C 0.897 178.175 177.300 -0.036 0.000 1.151 146 P CA 0.822 63.922 63.100 0.000 0.000 0.787 146 P CB 0.080 31.786 31.700 0.009 0.000 0.788 147 L N -0.681 120.496 121.223 -0.076 0.000 2.591 147 L HA 0.152 4.492 4.340 0.000 0.000 0.228 147 L C 0.627 177.448 176.870 -0.082 0.000 1.133 147 L CA -0.156 54.568 54.840 -0.193 0.000 0.880 147 L CB -0.698 41.015 42.059 -0.577 0.000 1.033 147 L HN -0.114 nan 8.230 nan 0.000 0.450 148 D N 0.077 120.468 120.400 -0.015 0.000 2.383 148 D HA 0.348 4.988 4.640 0.000 0.000 0.252 148 D C 1.116 177.377 176.300 -0.064 0.000 1.166 148 D CA 1.364 55.355 54.000 -0.016 0.000 0.879 148 D CB 0.859 41.656 40.800 -0.005 0.000 1.164 148 D HN 0.223 nan 8.370 nan 0.000 0.462 149 G N 2.304 111.029 108.800 -0.123 0.000 2.234 149 G HA2 -0.251 3.709 3.960 0.000 0.000 0.235 149 G HA3 -0.251 3.709 3.960 0.000 0.000 0.235 149 G C 0.525 175.301 174.900 -0.206 0.000 0.997 149 G CA 0.312 45.318 45.100 -0.156 0.000 0.623 149 G HN 0.825 nan 8.290 nan 0.000 0.514 150 T N -0.760 113.686 114.554 -0.180 0.000 2.928 150 T HA 0.744 5.095 4.350 0.000 0.000 0.284 150 T C 0.167 174.730 174.700 -0.229 0.000 1.008 150 T CA -0.679 61.350 62.100 -0.119 0.000 1.057 150 T CB 1.840 70.654 68.868 -0.088 0.000 1.018 150 T HN 0.267 nan 8.240 nan 0.000 0.493 151 F N 0.488 120.418 119.950 -0.034 0.000 2.410 151 F HA 0.687 5.214 4.527 0.000 0.000 0.324 151 F C 0.933 176.686 175.800 -0.078 0.000 1.093 151 F CA -0.670 57.309 58.000 -0.036 0.000 1.028 151 F CB 1.429 40.404 39.000 -0.041 0.000 1.309 151 F HN 1.090 nan 8.300 nan 0.000 0.499 152 C N 0.168 119.516 119.300 0.080 0.000 3.086 152 C HA 0.932 5.392 4.460 0.000 0.000 0.311 152 C C -1.244 173.740 174.990 -0.009 0.000 1.260 152 C CA -1.022 57.889 59.018 -0.178 0.000 1.426 152 C CB 0.992 28.269 27.740 -0.771 0.000 1.826 152 C HN 0.795 nan 8.230 nan 0.000 0.474 153 V N 1.292 121.314 119.914 0.182 0.000 3.048 153 V HA 0.535 4.655 4.120 0.000 0.000 0.303 153 V C -1.621 174.823 176.094 0.584 0.000 1.214 153 V CA 0.091 62.624 62.300 0.389 0.000 0.984 153 V CB 2.000 34.041 31.823 0.363 0.000 1.054 153 V HN 1.094 nan 8.190 nan 0.000 0.430 154 D N 2.181 122.880 120.400 0.498 0.000 2.225 154 D HA 0.287 4.927 4.640 0.000 0.000 0.248 154 D C 1.080 177.503 176.300 0.204 0.000 1.096 154 D CA 0.501 54.690 54.000 0.316 0.000 0.863 154 D CB 2.192 43.114 40.800 0.205 0.000 1.156 154 D HN 0.668 nan 8.370 nan 0.000 0.450 155 S N 3.226 119.010 115.700 0.140 0.000 2.489 155 S HA -0.050 4.421 4.470 0.000 0.000 0.228 155 S C 2.061 176.648 174.600 -0.021 0.000 0.995 155 S CA 0.136 58.398 58.200 0.103 0.000 0.934 155 S CB -0.146 63.203 63.200 0.249 0.000 0.771 155 S HN 0.600 nan 8.310 nan 0.000 0.522 156 I N 2.103 122.602 120.570 -0.118 0.000 2.202 156 I HA -0.102 4.068 4.170 0.000 0.000 0.242 156 I C 3.076 179.049 176.117 -0.239 0.000 1.091 156 I CA 1.187 62.372 61.300 -0.192 0.000 1.368 156 I CB -0.687 37.136 38.000 -0.294 0.000 1.058 156 I HN 0.422 nan 8.210 nan 0.000 0.410 157 A N 0.804 123.510 122.820 -0.190 0.000 1.972 157 A HA -0.133 4.187 4.320 0.000 0.000 0.219 157 A C 2.523 179.719 177.584 -0.646 0.000 1.169 157 A CA 1.767 53.686 52.037 -0.197 0.000 0.635 157 A CB -0.691 18.374 19.000 0.107 0.000 0.810 157 A HN 0.443 nan 8.150 nan 0.000 0.446 158 A N -0.106 122.135 122.820 -0.966 0.000 1.858 158 A HA -0.041 4.279 4.320 0.000 0.000 0.216 158 A C 2.153 179.257 177.584 -0.800 0.000 1.190 158 A CA 1.528 52.621 52.037 -1.573 0.000 0.617 158 A CB -0.658 17.876 19.000 -0.777 0.000 0.827 158 A HN 0.457 nan 8.150 nan 0.000 0.443 159 L N -0.810 120.209 121.223 -0.340 0.000 2.093 159 L HA -0.157 4.183 4.340 0.000 0.000 0.208 159 L C 2.535 179.362 176.870 -0.073 0.000 1.085 159 L CA 1.443 56.232 54.840 -0.085 0.000 0.755 159 L CB -0.361 41.745 42.059 0.078 0.000 0.904 159 L HN 0.343 nan 8.230 nan 0.000 0.435 160 K N -0.060 120.223 120.400 -0.195 0.000 2.147 160 K HA -0.121 4.200 4.320 0.000 0.000 0.205 160 K C 2.131 178.658 176.600 -0.121 0.000 1.049 160 K CA 1.275 57.451 56.287 -0.185 0.000 0.936 160 K CB -0.127 32.171 32.500 -0.336 0.000 0.722 160 K HN 0.303 nan 8.250 nan 0.000 0.446 161 A N 0.734 123.424 122.820 -0.217 0.000 1.975 161 A HA 0.016 4.336 4.320 0.000 0.000 0.215 161 A C 1.964 179.513 177.584 -0.059 0.000 1.170 161 A CA 0.691 52.655 52.037 -0.122 0.000 0.656 161 A CB -0.199 18.715 19.000 -0.142 0.000 0.821 161 A HN 0.100 nan 8.150 nan 0.000 0.449 162 L N -1.017 120.146 121.223 -0.100 0.000 2.095 162 L HA -0.067 4.273 4.340 0.000 0.000 0.204 162 L C 2.589 179.534 176.870 0.124 0.000 1.080 162 L CA 1.452 56.305 54.840 0.021 0.000 0.759 162 L CB -0.456 41.626 42.059 0.038 0.000 0.914 162 L HN 0.539 nan 8.230 nan 0.000 0.439 163 E N 0.795 121.093 120.200 0.164 0.000 2.072 163 E HA -0.203 4.148 4.350 0.000 0.000 0.191 163 E C 0.730 177.411 176.600 0.135 0.000 0.985 163 E CA 0.895 57.417 56.400 0.203 0.000 0.801 163 E CB 0.201 30.006 29.700 0.175 0.000 0.750 163 E HN 0.499 nan 8.360 nan 0.000 0.452 164 Q N 0.512 120.367 119.800 0.092 0.000 2.963 164 Q HA 0.435 4.775 4.340 0.000 0.000 0.262 164 Q C -0.811 175.229 176.000 0.067 0.000 1.318 164 Q CA -0.535 55.312 55.803 0.074 0.000 1.089 164 Q CB 1.457 30.230 28.738 0.059 0.000 1.424 164 Q HN 0.163 nan 8.270 nan 0.000 0.560 176 S N 1.005 116.611 115.700 -0.156 0.000 2.481 176 S HA 0.270 4.740 4.470 0.000 0.000 0.276 176 S C -0.138 174.344 174.600 -0.197 0.000 1.247 176 S CA -0.178 57.970 58.200 -0.088 0.000 1.053 176 S CB 0.065 63.228 63.200 -0.061 0.000 0.925 176 S HN 0.198 nan 8.310 nan 0.000 0.491 177 Y N 3.236 123.555 120.300 0.033 0.000 2.756 177 Y HA 0.225 4.776 4.550 0.000 0.000 0.300 177 Y C 1.288 177.298 175.900 0.183 0.000 1.113 177 Y CA -0.452 57.690 58.100 0.070 0.000 1.291 177 Y CB -0.053 38.426 38.460 0.031 0.000 1.175 177 Y HN 0.697 nan 8.280 nan 0.000 0.534 178 S N -0.990 114.838 115.700 0.214 0.000 2.593 178 S HA 0.037 4.507 4.470 0.000 0.000 0.269 178 S C 1.229 175.853 174.600 0.039 0.000 1.334 178 S CA -0.645 57.679 58.200 0.208 0.000 1.015 178 S CB 1.188 64.438 63.200 0.082 0.000 0.912 178 S HN 0.417 nan 8.310 nan 0.000 0.541 179 L N 2.596 123.665 121.223 -0.257 0.000 2.079 179 L HA 0.085 4.425 4.340 0.000 0.000 0.210 179 L C 2.368 179.122 176.870 -0.193 0.000 1.081 179 L CA 2.431 56.968 54.840 -0.505 0.000 0.752 179 L CB -1.315 40.402 42.059 -0.571 0.000 0.896 179 L HN 0.994 nan 8.230 nan 0.000 0.433 180 G N -2.304 106.413 108.800 -0.139 0.000 2.402 180 G HA2 -0.265 3.696 3.960 0.000 0.000 0.216 180 G HA3 -0.265 3.696 3.960 0.000 0.000 0.216 180 G C 1.713 176.614 174.900 0.002 0.000 1.162 180 G CA 0.797 45.855 45.100 -0.070 0.000 0.777 180 G HN 0.436 nan 8.290 nan 0.000 0.539 181 S N 0.100 115.783 115.700 -0.028 0.000 2.368 181 S HA -0.037 4.433 4.470 0.000 0.000 0.225 181 S C 2.407 176.961 174.600 -0.076 0.000 1.030 181 S CA 1.005 59.173 58.200 -0.052 0.000 0.999 181 S CB -0.255 62.899 63.200 -0.078 0.000 0.844 181 S HN 0.365 nan 8.310 nan 0.000 0.459 182 I N -0.145 120.385 120.570 -0.066 0.000 2.252 182 I HA -0.117 4.053 4.170 0.000 0.000 0.245 182 I C 2.207 178.282 176.117 -0.070 0.000 1.102 182 I CA 1.407 62.648 61.300 -0.098 0.000 1.385 182 I CB -0.493 37.489 38.000 -0.031 0.000 1.064 182 I HN 0.366 nan 8.210 nan 0.000 0.414 183 Y N 2.026 122.273 120.300 -0.087 0.000 2.181 183 Y HA -0.320 4.231 4.550 0.000 0.000 0.288 183 Y C 2.891 178.815 175.900 0.040 0.000 1.146 183 Y CA 2.280 60.387 58.100 0.012 0.000 1.164 183 Y CB -0.367 38.110 38.460 0.028 0.000 0.982 183 Y HN 0.283 nan 8.280 nan 0.000 0.515 184 T N -1.951 112.690 114.554 0.146 0.000 2.904 184 T HA -0.102 4.248 4.350 0.000 0.000 0.267 184 T C 1.901 176.598 174.700 -0.005 0.000 1.059 184 T CA 1.165 63.315 62.100 0.083 0.000 1.137 184 T CB -0.326 68.573 68.868 0.052 0.000 0.879 184 T HN 0.317 nan 8.240 nan 0.000 0.467 185 R N 0.522 120.970 120.500 -0.086 0.000 2.090 185 R HA 0.199 4.539 4.340 0.000 0.000 0.228 185 R C 2.444 178.692 176.300 -0.086 0.000 1.110 185 R CA 1.014 57.046 56.100 -0.113 0.000 0.973 185 R CB -0.431 29.756 30.300 -0.188 0.000 0.869 185 R HN 0.413 nan 8.270 nan 0.000 0.440 186 L N -1.482 119.544 121.223 -0.327 0.000 2.127 186 L HA -0.059 4.281 4.340 0.000 0.000 0.203 186 L C 1.345 177.832 176.870 -0.637 0.000 1.080 186 L CA 1.185 55.626 54.840 -0.666 0.000 0.768 186 L CB -0.078 41.274 42.059 -1.180 0.000 0.924 186 L HN 0.179 nan 8.230 nan 0.000 0.444 187 Y N -3.620 116.564 120.300 -0.193 0.000 2.445 187 Y HA 0.025 4.576 4.550 0.001 0.000 0.247 187 Y C 0.061 175.981 175.900 0.034 0.000 1.129 187 Y CA -0.687 57.278 58.100 -0.226 0.000 1.251 187 Y CB 0.597 38.754 38.460 -0.506 0.000 1.176 187 Y HN 0.030 nan 8.280 nan 0.000 0.522 188 W N 1.168 122.428 121.300 -0.066 0.000 3.834 188 W HA -0.234 4.427 4.660 0.000 0.000 0.320 188 W C -0.493 176.036 176.519 0.017 0.000 1.201 188 W CA -0.132 57.198 57.345 -0.026 0.000 0.701 188 W CB -2.376 27.074 29.460 -0.018 0.000 2.264 188 W HN 0.176 nan 8.180 nan 0.000 1.413 189 Q N -0.550 119.394 119.800 0.241 0.000 2.394 189 Q HA 0.777 5.117 4.340 0.000 0.000 0.273 189 Q C 0.146 176.331 176.000 0.307 0.000 1.089 189 Q CA -0.468 55.472 55.803 0.228 0.000 0.812 189 Q CB 2.304 31.176 28.738 0.223 0.000 1.353 189 Q HN 0.052 nan 8.270 nan 0.000 0.438 190 A N 2.407 125.349 122.820 0.205 0.000 2.425 190 A HA 0.505 4.825 4.320 0.000 0.000 0.249 190 A C -2.239 175.400 177.584 0.092 0.000 1.084 190 A CA -0.953 51.171 52.037 0.145 0.000 0.781 190 A CB -0.358 18.673 19.000 0.052 0.000 1.019 190 A HN 0.369 nan 8.150 nan 0.000 0.490 191 P HA 0.288 nan 4.420 nan 0.000 0.272 191 P C 0.045 177.185 177.300 -0.267 0.000 1.223 191 P CA -0.052 62.726 63.100 -0.537 0.000 0.784 191 P CB 0.630 31.923 31.700 -0.678 0.000 0.923 192 T N -2.180 112.221 114.554 -0.254 0.000 2.928 192 T HA 0.304 4.654 4.350 0.000 0.000 0.284 192 T C -0.236 174.374 174.700 -0.149 0.000 1.008 192 T CA -0.712 61.302 62.100 -0.145 0.000 1.057 192 T CB 0.169 68.980 68.868 -0.095 0.000 1.018 192 T HN 0.463 nan 8.240 nan 0.000 0.493 193 D N 0.620 120.962 120.400 -0.097 0.000 2.697 193 D HA -0.137 4.503 4.640 0.000 0.000 0.238 193 D C -0.263 175.973 176.300 -0.106 0.000 1.152 193 D CA 0.615 54.569 54.000 -0.077 0.000 0.666 193 D CB -1.645 39.117 40.800 -0.064 0.000 1.037 193 D HN 0.609 nan 8.370 nan 0.000 0.423 194 S N -0.224 115.397 115.700 -0.132 0.000 2.568 194 S HA 0.020 4.490 4.470 0.000 0.000 0.282 194 S C 1.025 175.544 174.600 -0.136 0.000 1.338 194 S CA -0.110 57.946 58.200 -0.241 0.000 1.045 194 S CB 0.589 63.620 63.200 -0.282 0.000 0.873 194 S HN 0.378 nan 8.310 nan 0.000 0.516 195 H N -1.199 117.838 119.070 -0.054 0.000 2.958 195 H HA -0.146 4.410 4.556 0.000 0.000 0.274 195 H C 0.445 175.762 175.328 -0.019 0.000 1.184 195 H CA 1.199 57.226 56.048 -0.035 0.000 1.143 195 H CB -2.578 27.164 29.762 -0.033 0.000 1.297 195 H HN 0.743 nan 8.280 nan 0.000 0.356 196 T N -3.844 110.728 114.554 0.031 0.000 2.856 196 T HA 0.778 5.128 4.350 0.000 0.000 0.283 196 T C 1.359 176.067 174.700 0.014 0.000 1.008 196 T CA -0.239 61.877 62.100 0.026 0.000 0.997 196 T CB 2.516 71.388 68.868 0.007 0.000 0.992 196 T HN 0.213 nan 8.240 nan 0.000 0.454 197 A N 1.471 124.309 122.820 0.031 0.000 1.883 197 A HA -0.102 4.218 4.320 0.000 0.000 0.217 197 A C 2.189 179.786 177.584 0.022 0.000 1.186 197 A CA 1.953 54.013 52.037 0.038 0.000 0.624 197 A CB -1.014 18.014 19.000 0.047 0.000 0.822 197 A HN 1.009 nan 8.150 nan 0.000 0.444 198 E N -0.881 119.324 120.200 0.009 0.000 2.072 198 E HA -0.078 4.272 4.350 0.000 0.000 0.190 198 E C 2.120 178.708 176.600 -0.020 0.000 0.982 198 E CA 0.812 57.213 56.400 0.001 0.000 0.803 198 E CB -0.365 29.333 29.700 -0.002 0.000 0.755 198 E HN 0.533 nan 8.360 nan 0.000 0.453 199 G N 0.862 109.639 108.800 -0.038 0.000 2.418 199 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 199 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 199 G C 1.136 175.971 174.900 -0.108 0.000 1.158 199 G CA 1.078 46.131 45.100 -0.077 0.000 0.771 199 G HN 0.229 nan 8.290 nan 0.000 0.545 200 D N -0.079 120.268 120.400 -0.089 0.000 2.183 200 D HA -0.026 4.614 4.640 0.000 0.000 0.203 200 D C 2.699 178.969 176.300 -0.049 0.000 0.969 200 D CA 0.257 54.196 54.000 -0.102 0.000 0.842 200 D CB -0.158 40.595 40.800 -0.078 0.000 0.957 200 D HN 0.203 nan 8.370 nan 0.000 0.484 201 V N 0.794 120.706 119.914 -0.004 0.000 2.307 201 V HA -0.174 3.947 4.120 0.000 0.000 0.245 201 V C 2.522 178.597 176.094 -0.033 0.000 1.045 201 V CA 1.070 63.393 62.300 0.039 0.000 1.024 201 V CB -0.341 31.532 31.823 0.085 0.000 0.651 201 V HN 0.196 nan 8.190 nan 0.000 0.449 202 L N -0.441 120.748 121.223 -0.057 0.000 2.093 202 L HA -0.156 4.184 4.340 0.000 0.000 0.208 202 L C 2.582 179.392 176.870 -0.101 0.000 1.085 202 L CA 1.795 56.584 54.840 -0.086 0.000 0.755 202 L CB -0.951 41.065 42.059 -0.071 0.000 0.904 202 L HN 0.355 nan 8.230 nan 0.000 0.435 203 T N 0.232 114.709 114.554 -0.129 0.000 2.777 203 T HA -0.182 4.168 4.350 0.000 0.000 0.266 203 T C 1.824 176.510 174.700 -0.024 0.000 1.040 203 T CA 1.285 63.289 62.100 -0.159 0.000 1.141 203 T CB -0.236 68.439 68.868 -0.323 0.000 0.868 203 T HN 0.130 nan 8.240 nan 0.000 0.444 204 L N 1.401 122.599 121.223 -0.041 0.000 2.046 204 L HA 0.062 4.402 4.340 0.000 0.000 0.208 204 L C 2.142 178.972 176.870 -0.066 0.000 1.077 204 L CA 1.452 56.306 54.840 0.023 0.000 0.747 204 L CB -0.859 41.268 42.059 0.113 0.000 0.896 204 L HN 0.199 nan 8.230 nan 0.000 0.432 205 L N -1.174 119.873 121.223 -0.292 0.000 2.042 205 L HA -0.202 4.139 4.340 0.000 0.000 0.210 205 L C 2.346 179.098 176.870 -0.197 0.000 1.076 205 L CA 2.145 56.638 54.840 -0.578 0.000 0.749 205 L CB -0.703 41.012 42.059 -0.573 0.000 0.893 205 L HN 0.401 nan 8.230 nan 0.000 0.432 206 S N 0.360 116.037 115.700 -0.038 0.000 2.368 206 S HA -0.150 4.321 4.470 0.000 0.000 0.225 206 S C 1.928 176.688 174.600 0.266 0.000 1.030 206 S CA 1.543 59.792 58.200 0.083 0.000 0.999 206 S CB -0.247 63.025 63.200 0.118 0.000 0.844 206 S HN 0.449 nan 8.310 nan 0.000 0.459 207 I N 0.867 121.610 120.570 0.288 0.000 2.315 207 I HA -0.183 3.988 4.170 0.000 0.000 0.248 207 I C 1.952 178.239 176.117 0.283 0.000 1.117 207 I CA 0.751 62.224 61.300 0.289 0.000 1.404 207 I CB -0.375 37.753 38.000 0.214 0.000 1.071 207 I HN 0.332 nan 8.210 nan 0.000 0.419 208 C N 0.113 119.549 119.300 0.226 0.000 2.500 208 C HA -0.056 4.404 4.460 0.000 0.000 0.273 208 C C 2.450 177.585 174.990 0.241 0.000 1.428 208 C CA 0.361 59.539 59.018 0.267 0.000 1.766 208 C CB -1.236 26.717 27.740 0.355 0.000 1.817 208 C HN 0.506 nan 8.230 nan 0.000 0.543 209 Q N -1.315 118.610 119.800 0.209 0.000 2.403 209 Q HA -0.084 4.256 4.340 0.000 0.000 0.203 209 Q C 1.719 177.860 176.000 0.235 0.000 0.932 209 Q CA 0.308 56.219 55.803 0.181 0.000 0.945 209 Q CB 0.004 28.816 28.738 0.124 0.000 1.045 209 Q HN 0.859 nan 8.270 nan 0.000 0.511 210 W N 1.579 122.939 121.300 0.099 0.000 2.379 210 W HA -0.091 4.569 4.660 0.000 0.000 0.307 210 W C 0.223 176.761 176.519 0.031 0.000 1.200 210 W CA 1.134 58.509 57.345 0.050 0.000 1.297 210 W CB 0.532 29.982 29.460 -0.017 0.000 1.140 210 W HN -0.325 nan 8.180 nan 0.000 0.507 211 K N -0.069 120.234 120.400 -0.162 0.000 2.827 211 K HA 0.188 4.508 4.320 0.000 0.000 0.186 211 K C -2.272 174.285 176.600 -0.073 0.000 1.093 211 K CA -1.412 54.674 56.287 -0.335 0.000 0.993 211 K CB 1.452 33.554 32.500 -0.663 0.000 1.199 211 K HN -0.040 nan 8.250 nan 0.000 0.598 212 P HA -0.064 nan 4.420 nan 0.000 0.217 212 P C 1.177 178.511 177.300 0.057 0.000 1.151 212 P CA 0.988 64.129 63.100 0.069 0.000 0.828 212 P CB 0.518 32.264 31.700 0.076 0.000 0.788 213 Q N -0.493 119.316 119.800 0.014 0.000 2.119 213 Q HA -0.068 4.272 4.340 0.000 0.000 0.201 213 Q C 2.199 178.218 176.000 0.031 0.000 0.972 213 Q CA 1.603 57.416 55.803 0.017 0.000 0.847 213 Q CB -0.637 28.097 28.738 -0.007 0.000 0.903 213 Q HN 0.172 nan 8.270 nan 0.000 0.433 214 A N 0.894 123.720 122.820 0.010 0.000 1.968 214 A HA -0.108 4.212 4.320 0.000 0.000 0.217 214 A C 1.956 179.610 177.584 0.118 0.000 1.169 214 A CA 0.589 52.650 52.037 0.041 0.000 0.638 214 A CB -0.424 18.561 19.000 -0.024 0.000 0.812 214 A HN 0.326 nan 8.150 nan 0.000 0.446 215 L N -0.332 120.958 121.223 0.113 0.000 2.005 215 L HA -0.081 4.259 4.340 0.000 0.000 0.207 215 L C 2.315 179.328 176.870 0.239 0.000 1.072 215 L CA 1.821 56.770 54.840 0.183 0.000 0.744 215 L CB -0.874 41.293 42.059 0.179 0.000 0.895 215 L HN 0.424 nan 8.230 nan 0.000 0.433 216 L N -0.394 120.927 121.223 0.163 0.000 2.131 216 L HA -0.253 4.087 4.340 0.000 0.000 0.210 216 L C 2.715 179.655 176.870 0.117 0.000 1.092 216 L CA 1.215 56.130 54.840 0.125 0.000 0.759 216 L CB -0.363 41.738 42.059 0.070 0.000 0.903 216 L HN 0.436 nan 8.230 nan 0.000 0.435 217 Q N -0.788 119.087 119.800 0.125 0.000 2.084 217 Q HA -0.276 4.064 4.340 0.000 0.000 0.202 217 Q C 2.146 178.248 176.000 0.170 0.000 0.978 217 Q CA 2.044 57.913 55.803 0.110 0.000 0.844 217 Q CB -0.238 28.560 28.738 0.100 0.000 0.898 217 Q HN 0.568 nan 8.270 nan 0.000 0.426 218 W N -0.226 121.126 121.300 0.086 0.000 2.418 218 W HA -0.133 4.527 4.660 0.000 0.000 0.292 218 W C 1.773 178.412 176.519 0.199 0.000 1.213 218 W CA 1.130 58.577 57.345 0.170 0.000 1.283 218 W CB -0.057 29.480 29.460 0.128 0.000 1.119 218 W HN -0.066 nan 8.180 nan 0.000 0.542 219 V N 0.993 121.112 119.914 0.341 0.000 2.295 219 V HA -0.320 3.800 4.120 0.000 0.000 0.246 219 V C 1.880 177.938 176.094 -0.060 0.000 1.049 219 V CA 2.383 64.783 62.300 0.166 0.000 1.024 219 V CB -0.882 31.047 31.823 0.178 0.000 0.648 219 V HN 0.071 nan 8.190 nan 0.000 0.447 220 D N -0.323 120.040 120.400 -0.062 0.000 2.263 220 D HA -0.143 4.497 4.640 0.000 0.000 0.208 220 D C 2.090 178.264 176.300 -0.211 0.000 0.971 220 D CA 0.986 54.907 54.000 -0.132 0.000 0.867 220 D CB -0.037 40.716 40.800 -0.078 0.000 0.929 220 D HN 0.591 nan 8.370 nan 0.000 0.492 221 E N -0.788 119.244 120.200 -0.281 0.000 2.190 221 E HA -0.031 4.319 4.350 0.000 0.000 0.191 221 E C 0.889 177.030 176.600 -0.766 0.000 0.978 221 E CA 0.553 56.653 56.400 -0.500 0.000 0.839 221 E CB 0.196 29.557 29.700 -0.565 0.000 0.787 221 E HN 0.405 nan 8.360 nan 0.000 0.473 222 H N -1.001 117.736 119.070 -0.554 0.000 3.058 222 H HA 0.374 4.930 4.556 0.000 0.000 0.266 222 H C -0.348 174.792 175.328 -0.313 0.000 1.135 222 H CA -0.026 55.682 56.048 -0.566 0.000 1.174 222 H CB 0.999 30.069 29.762 -1.153 0.000 1.581 222 H HN -0.010 nan 8.280 nan 0.000 0.553 223 A N 2.292 125.019 122.820 -0.156 0.000 2.484 223 A HA 0.288 4.608 4.320 0.000 0.000 0.268 223 A C 0.509 178.157 177.584 0.108 0.000 1.114 223 A CA -0.327 51.693 52.037 -0.028 0.000 0.780 223 A CB -0.309 18.606 19.000 -0.141 0.000 1.061 223 A HN 0.577 nan 8.150 nan 0.000 0.505 224 R N 2.574 123.185 120.500 0.185 0.000 2.668 224 R HA 0.676 5.016 4.340 0.000 0.000 0.279 224 R C -3.135 173.281 176.300 0.193 0.000 0.976 224 R CA -2.112 54.105 56.100 0.195 0.000 0.978 224 R CB 0.569 30.908 30.300 0.064 0.000 1.133 224 R HN 0.289 nan 8.270 nan 0.000 0.484 225 P HA -0.050 nan 4.420 nan 0.000 0.265 225 P C -0.440 176.764 177.300 -0.162 0.000 1.193 225 P CA -0.087 62.816 63.100 -0.327 0.000 0.765 225 P CB 0.245 31.753 31.700 -0.321 0.000 0.823 226 F N 2.973 122.744 119.950 -0.298 0.000 2.365 226 F HA -0.186 4.341 4.527 0.001 0.000 0.300 226 F C 2.061 177.764 175.800 -0.162 0.000 1.090 226 F CA 1.852 59.712 58.000 -0.234 0.000 1.408 226 F CB -0.256 38.607 39.000 -0.227 0.000 1.060 226 F HN 0.269 nan 8.300 nan 0.000 0.534 227 S N -1.457 114.194 115.700 -0.081 0.000 2.474 227 S HA -0.180 4.290 4.470 0.000 0.000 0.235 227 S C 1.886 176.393 174.600 -0.155 0.000 0.997 227 S CA 1.199 59.338 58.200 -0.102 0.000 0.949 227 S CB -1.372 61.783 63.200 -0.075 0.000 0.766 227 S HN 0.543 nan 8.310 nan 0.000 0.517 228 T N -0.707 113.743 114.554 -0.173 0.000 3.081 228 T HA 0.242 4.592 4.350 0.000 0.000 0.255 228 T C 0.520 175.114 174.700 -0.177 0.000 1.113 228 T CA -0.144 61.871 62.100 -0.142 0.000 1.082 228 T CB -0.544 68.265 68.868 -0.098 0.000 0.939 228 T HN 0.169 nan 8.240 nan 0.000 0.506 229 V N 2.843 122.575 119.914 -0.303 0.000 2.446 229 V HA 0.181 4.301 4.120 0.000 0.000 0.276 229 V C 0.537 176.475 176.094 -0.261 0.000 1.030 229 V CA -0.506 61.597 62.300 -0.328 0.000 1.033 229 V CB 0.177 31.629 31.823 -0.619 0.000 0.993 229 V HN 0.419 nan 8.190 nan 0.000 0.477 230 K N 6.364 126.672 120.400 -0.155 0.000 2.326 230 K HA 0.285 4.605 4.320 0.000 0.000 0.275 230 K C -2.361 174.165 176.600 -0.124 0.000 1.018 230 K CA -1.363 54.854 56.287 -0.117 0.000 0.962 230 K CB 0.538 32.996 32.500 -0.070 0.000 0.953 230 K HN 0.409 nan 8.250 nan 0.000 0.475 231 P HA -0.028 nan 4.420 nan 0.000 0.269 231 P C 0.457 177.688 177.300 -0.115 0.000 1.209 231 P CA -0.034 62.977 63.100 -0.148 0.000 0.776 231 P CB 0.568 32.168 31.700 -0.167 0.000 0.876 232 M N 2.721 122.239 119.600 -0.138 0.000 2.117 232 M HA -0.094 4.386 4.480 0.000 0.000 0.262 232 M C -0.179 176.175 176.300 0.089 0.000 1.065 232 M CA 1.912 57.196 55.300 -0.027 0.000 1.114 232 M CB -0.011 32.586 32.600 -0.005 0.000 1.361 232 M HN 0.439 nan 8.290 nan 0.000 0.408 233 Y N -2.704 117.561 120.300 -0.058 0.000 2.638 233 Y HA 0.649 5.199 4.550 0.000 0.000 0.335 233 Y C -0.261 175.612 175.900 -0.044 0.000 1.155 233 Y CA -1.013 57.061 58.100 -0.044 0.000 1.046 233 Y CB 0.249 38.685 38.460 -0.040 0.000 1.303 233 Y HN 0.341 nan 8.280 nan 0.000 0.460 234 G N 0.000 108.870 108.800 0.116 0.000 5.446 234 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 234 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 234 G CA 0.000 45.118 45.100 0.030 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925