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 1glq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPYTIVYFPV RGRCEAMRML LADQGQSWKE EVVTIDTWMQ GLLKPTCLYG DATA SEQUENCE QLPKFEDGDL TLYQSNAILR HLGRSLGLYG KNQREAAQMD MVNDGVEDLR DATA SEQUENCE GKYVTLIYTN YENGKNDYVK ALPGHLKPFE TLLSQNQGGK AFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHQVLAPGCL DNFPLLSAYV ARLSARPKIK AFLSSPEHVN DATA SEQUENCE RPINGNGKQ 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.071 177.300 -0.381 0.000 1.155 1 P CA 0.000 62.646 63.100 -0.756 0.000 0.800 1 P CB 0.000 31.316 31.700 -0.640 0.000 0.726 2 P HA 0.259 nan 4.420 nan 0.000 0.272 2 P C -1.184 175.872 177.300 -0.407 0.000 1.230 2 P CA 0.175 63.074 63.100 -0.335 0.000 0.788 2 P CB 0.434 32.038 31.700 -0.159 0.000 0.949 3 Y N -0.678 119.575 120.300 -0.078 0.000 2.360 3 Y HA 0.468 5.018 4.550 0.001 0.000 0.337 3 Y C 0.756 176.567 175.900 -0.148 0.000 1.039 3 Y CA -0.329 57.638 58.100 -0.221 0.000 1.109 3 Y CB 1.824 40.253 38.460 -0.052 0.000 1.201 3 Y HN 0.194 nan 8.280 nan 0.000 0.458 4 T N 4.660 119.115 114.554 -0.164 0.000 2.881 4 T HA 0.586 4.936 4.350 0.001 0.000 0.290 4 T C -0.626 174.040 174.700 -0.056 0.000 1.000 4 T CA -0.580 61.497 62.100 -0.038 0.000 0.978 4 T CB 0.801 69.628 68.868 -0.068 0.000 0.997 4 T HN 0.374 nan 8.240 nan 0.000 0.443 5 I N 2.821 123.481 120.570 0.151 0.000 2.377 5 I HA 0.513 4.683 4.170 0.001 0.000 0.293 5 I C -0.542 175.659 176.117 0.140 0.000 0.987 5 I CA -1.057 60.351 61.300 0.180 0.000 1.185 5 I CB 1.781 39.902 38.000 0.202 0.000 1.341 5 I HN 0.244 nan 8.210 nan 0.000 0.455 6 V N 7.267 127.242 119.914 0.101 0.000 2.378 6 V HA 0.483 4.603 4.120 0.001 0.000 0.288 6 V C -0.990 175.169 176.094 0.109 0.000 1.016 6 V CA -0.592 61.755 62.300 0.079 0.000 0.840 6 V CB 1.269 33.119 31.823 0.046 0.000 0.994 6 V HN 0.548 nan 8.190 nan 0.000 0.431 7 Y N 4.271 124.495 120.300 -0.127 0.000 2.677 7 Y HA 0.601 5.151 4.550 0.001 0.000 0.334 7 Y C -0.764 174.974 175.900 -0.270 0.000 1.196 7 Y CA -2.004 55.950 58.100 -0.243 0.000 1.059 7 Y CB 1.359 39.783 38.460 -0.059 0.000 1.315 7 Y HN 0.494 nan 8.280 nan 0.000 0.455 8 F N 4.422 124.021 119.950 -0.585 0.000 2.539 8 F HA 0.237 4.764 4.527 0.001 0.000 0.340 8 F C -1.528 174.065 175.800 -0.344 0.000 1.185 8 F CA -1.410 56.279 58.000 -0.517 0.000 1.333 8 F CB 0.022 38.605 39.000 -0.694 0.000 1.152 8 F HN 0.204 nan 8.300 nan 0.000 0.602 9 P HA 0.104 nan 4.420 nan 0.000 0.225 9 P C -0.816 176.509 177.300 0.041 0.000 1.768 9 P CA 0.344 63.475 63.100 0.051 0.000 0.943 9 P CB -0.312 31.420 31.700 0.053 0.000 1.936 10 V N -1.852 118.091 119.914 0.049 0.000 3.160 10 V HA 0.488 4.609 4.120 0.001 0.000 0.310 10 V C 1.374 177.609 176.094 0.234 0.000 1.181 10 V CA -1.192 61.161 62.300 0.089 0.000 1.047 10 V CB 2.270 34.123 31.823 0.050 0.000 1.068 10 V HN -0.094 nan 8.190 nan 0.000 0.441 11 R N 0.915 121.540 120.500 0.208 0.000 2.056 11 R HA 0.274 4.614 4.340 0.001 0.000 0.227 11 R C 1.746 178.247 176.300 0.335 0.000 1.149 11 R CA 1.430 57.678 56.100 0.248 0.000 0.937 11 R CB -0.892 29.504 30.300 0.160 0.000 0.835 11 R HN 1.395 nan 8.270 nan 0.000 0.430 12 G N 1.204 110.188 108.800 0.307 0.000 2.684 12 G HA2 -0.417 3.543 3.960 0.001 0.000 0.332 12 G HA3 -0.417 3.543 3.960 0.001 0.000 0.332 12 G C 0.539 175.565 174.900 0.210 0.000 1.306 12 G CA 0.971 46.276 45.100 0.342 0.000 1.002 12 G HN 0.412 nan 8.290 nan 0.000 0.545 13 R N -0.673 119.929 120.500 0.171 0.000 2.313 13 R HA 0.248 4.588 4.340 0.001 0.000 0.199 13 R C 1.765 177.916 176.300 -0.248 0.000 0.958 13 R CA 0.671 56.743 56.100 -0.047 0.000 1.047 13 R CB -0.268 30.006 30.300 -0.043 0.000 0.955 13 R HN 0.390 nan 8.270 nan 0.000 0.481 14 C N -0.794 118.328 119.300 -0.297 0.000 3.070 14 C HA 0.143 4.604 4.460 0.001 0.000 0.280 14 C C 1.951 176.873 174.990 -0.113 0.000 1.264 14 C CA -0.312 58.526 59.018 -0.299 0.000 1.690 14 C CB 0.250 27.755 27.740 -0.393 0.000 2.049 14 C HN 0.411 nan 8.230 nan 0.000 0.636 15 E N 1.983 122.194 120.200 0.019 0.000 2.208 15 E HA -0.027 4.324 4.350 0.001 0.000 0.193 15 E C 2.149 178.735 176.600 -0.022 0.000 0.988 15 E CA 1.274 57.733 56.400 0.098 0.000 0.828 15 E CB -0.106 29.726 29.700 0.221 0.000 0.763 15 E HN 0.582 nan 8.360 nan 0.000 0.478 16 A N 0.797 123.576 122.820 -0.068 0.000 1.898 16 A HA -0.174 4.146 4.320 0.001 0.000 0.216 16 A C 2.241 179.666 177.584 -0.265 0.000 1.181 16 A CA 1.863 53.841 52.037 -0.098 0.000 0.620 16 A CB -0.693 18.276 19.000 -0.052 0.000 0.819 16 A HN 0.480 nan 8.150 nan 0.000 0.442 17 M N -1.337 118.062 119.600 -0.334 0.000 2.229 17 M HA -0.052 4.428 4.480 0.001 0.000 0.264 17 M C 1.999 177.889 176.300 -0.683 0.000 1.063 17 M CA 1.796 56.795 55.300 -0.502 0.000 1.114 17 M CB -0.406 31.885 32.600 -0.515 0.000 1.387 17 M HN 0.209 nan 8.290 nan 0.000 0.420 18 R N 0.709 120.823 120.500 -0.643 0.000 2.075 18 R HA 0.050 4.391 4.340 0.001 0.000 0.232 18 R C 2.281 177.936 176.300 -1.075 0.000 1.126 18 R CA 2.044 57.591 56.100 -0.922 0.000 0.963 18 R CB -0.441 29.622 30.300 -0.395 0.000 0.858 18 R HN 0.472 nan 8.270 nan 0.000 0.435 19 M N 0.446 119.524 119.600 -0.869 0.000 2.159 19 M HA -0.155 4.325 4.480 0.001 0.000 0.263 19 M C 2.372 178.253 176.300 -0.698 0.000 1.063 19 M CA 1.405 56.262 55.300 -0.738 0.000 1.110 19 M CB -0.307 32.145 32.600 -0.247 0.000 1.374 19 M HN 0.224 nan 8.290 nan 0.000 0.411 20 L N 0.716 121.350 121.223 -0.982 0.000 1.989 20 L HA -0.244 4.096 4.340 0.001 0.000 0.211 20 L C 2.268 178.659 176.870 -0.798 0.000 1.071 20 L CA 1.540 55.529 54.840 -1.419 0.000 0.749 20 L CB -0.222 41.126 42.059 -1.185 0.000 0.890 20 L HN 0.264 nan 8.230 nan 0.000 0.431 21 L N -0.334 120.451 121.223 -0.729 0.000 2.017 21 L HA -0.214 4.127 4.340 0.001 0.000 0.208 21 L C 2.854 179.590 176.870 -0.223 0.000 1.073 21 L CA 1.237 55.761 54.840 -0.526 0.000 0.745 21 L CB -0.858 40.724 42.059 -0.795 0.000 0.894 21 L HN 0.379 nan 8.230 nan 0.000 0.432 22 A N -0.181 122.503 122.820 -0.226 0.000 1.883 22 A HA -0.298 4.022 4.320 0.001 0.000 0.217 22 A C 1.998 179.576 177.584 -0.011 0.000 1.186 22 A CA 2.236 54.297 52.037 0.040 0.000 0.624 22 A CB -0.698 18.267 19.000 -0.059 0.000 0.822 22 A HN 0.414 nan 8.150 nan 0.000 0.444 23 D N -0.994 119.345 120.400 -0.102 0.000 2.219 23 D HA -0.087 4.553 4.640 0.001 0.000 0.205 23 D C 1.533 177.831 176.300 -0.004 0.000 0.970 23 D CA 0.833 54.831 54.000 -0.003 0.000 0.851 23 D CB -0.008 40.848 40.800 0.093 0.000 0.943 23 D HN 0.302 nan 8.370 nan 0.000 0.488 24 Q N -0.555 119.206 119.800 -0.065 0.000 2.247 24 Q HA 0.240 4.581 4.340 0.001 0.000 0.205 24 Q C 1.101 177.112 176.000 0.018 0.000 0.896 24 Q CA 0.485 56.271 55.803 -0.029 0.000 0.950 24 Q CB 0.403 29.093 28.738 -0.080 0.000 1.054 24 Q HN 0.342 nan 8.270 nan 0.000 0.482 25 G N 1.315 110.140 108.800 0.043 0.000 2.198 25 G HA2 -0.241 3.720 3.960 0.001 0.000 0.260 25 G HA3 -0.241 3.720 3.960 0.001 0.000 0.260 25 G C 0.050 175.015 174.900 0.109 0.000 1.025 25 G CA 0.156 45.300 45.100 0.073 0.000 0.769 25 G HN 0.220 nan 8.290 nan 0.000 0.507 26 Q N 0.105 119.995 119.800 0.149 0.000 2.214 26 Q HA 0.652 4.993 4.340 0.001 0.000 0.251 26 Q C 0.553 176.764 176.000 0.351 0.000 0.936 26 Q CA 0.197 56.145 55.803 0.241 0.000 0.894 26 Q CB 1.842 30.727 28.738 0.244 0.000 1.252 26 Q HN 0.723 nan 8.270 nan 0.000 0.448 27 S N 0.191 116.088 115.700 0.328 0.000 2.681 27 S HA 0.829 5.300 4.470 0.001 0.000 0.299 27 S C -0.891 174.003 174.600 0.489 0.000 1.113 27 S CA -0.755 57.599 58.200 0.257 0.000 1.013 27 S CB 1.149 64.376 63.200 0.045 0.000 1.076 27 S HN 0.653 nan 8.310 nan 0.000 0.534 28 W N -0.176 121.192 121.300 0.114 0.000 3.075 28 W HA 0.723 5.384 4.660 0.000 0.000 0.334 28 W C -1.231 175.330 176.519 0.070 0.000 1.243 28 W CA -1.045 56.375 57.345 0.126 0.000 1.170 28 W CB 1.090 30.623 29.460 0.120 0.000 1.452 28 W HN 0.779 nan 8.180 nan 0.000 0.572 29 K N 1.394 121.910 120.400 0.194 0.000 2.130 29 K HA 0.394 4.714 4.320 0.001 0.000 0.268 29 K C -1.127 175.587 176.600 0.190 0.000 0.983 29 K CA -0.536 55.795 56.287 0.074 0.000 0.893 29 K CB 1.626 34.156 32.500 0.050 0.000 1.066 29 K HN 0.584 nan 8.250 nan 0.000 0.450 30 E N 2.349 122.625 120.200 0.126 0.000 2.165 30 E HA 0.151 4.502 4.350 0.001 0.000 0.266 30 E C -1.772 174.900 176.600 0.120 0.000 0.889 30 E CA -0.525 55.994 56.400 0.198 0.000 0.756 30 E CB 1.530 31.345 29.700 0.192 0.000 1.131 30 E HN 0.418 nan 8.360 nan 0.000 0.411 31 E N 3.390 123.661 120.200 0.118 0.000 2.149 31 E HA 0.325 4.676 4.350 0.001 0.000 0.255 31 E C -1.478 175.167 176.600 0.076 0.000 0.888 31 E CA -0.673 55.773 56.400 0.077 0.000 0.742 31 E CB 0.873 30.610 29.700 0.061 0.000 1.164 31 E HN 0.268 nan 8.360 nan 0.000 0.422 32 V N 4.675 124.630 119.914 0.068 0.000 2.465 32 V HA 0.317 4.437 4.120 0.001 0.000 0.279 32 V C -0.159 175.956 176.094 0.035 0.000 1.045 32 V CA -0.749 61.586 62.300 0.058 0.000 0.938 32 V CB 1.545 33.409 31.823 0.068 0.000 0.986 32 V HN 0.451 nan 8.190 nan 0.000 0.467 33 V N 4.774 124.680 119.914 -0.013 0.000 2.357 33 V HA 0.355 4.476 4.120 0.001 0.000 0.284 33 V C 0.598 176.756 176.094 0.107 0.000 1.018 33 V CA -0.485 61.823 62.300 0.014 0.000 0.841 33 V CB 1.744 33.496 31.823 -0.117 0.000 0.991 33 V HN 1.058 nan 8.190 nan 0.000 0.437 34 T N 2.202 116.844 114.554 0.147 0.000 2.828 34 T HA 0.421 4.771 4.350 0.001 0.000 0.290 34 T C 1.300 176.156 174.700 0.261 0.000 1.019 34 T CA -0.382 61.820 62.100 0.170 0.000 1.031 34 T CB 0.845 69.780 68.868 0.111 0.000 1.001 34 T HN 0.347 nan 8.240 nan 0.000 0.531 35 I N 0.433 121.129 120.570 0.211 0.000 2.361 35 I HA -0.112 4.059 4.170 0.001 0.000 0.251 35 I C 1.992 178.242 176.117 0.222 0.000 1.133 35 I CA 1.161 62.592 61.300 0.217 0.000 1.413 35 I CB -0.519 37.518 38.000 0.063 0.000 1.073 35 I HN 0.627 nan 8.210 nan 0.000 0.424 36 D N 0.767 121.258 120.400 0.151 0.000 2.084 36 D HA -0.150 4.490 4.640 0.001 0.000 0.194 36 D C 2.268 178.649 176.300 0.134 0.000 0.990 36 D CA 1.729 55.799 54.000 0.116 0.000 0.826 36 D CB -0.433 40.415 40.800 0.080 0.000 0.971 36 D HN 0.206 nan 8.370 nan 0.000 0.453 37 T N -0.011 114.637 114.554 0.157 0.000 2.684 37 T HA -0.198 4.152 4.350 0.001 0.000 0.267 37 T C 1.665 176.495 174.700 0.216 0.000 1.036 37 T CA 0.980 63.173 62.100 0.155 0.000 1.148 37 T CB -0.503 68.459 68.868 0.158 0.000 0.863 37 T HN 0.361 nan 8.240 nan 0.000 0.436 38 W N 1.351 122.720 121.300 0.116 0.000 2.338 38 W HA -0.156 4.505 4.660 0.001 0.000 0.304 38 W C 1.563 178.144 176.519 0.102 0.000 1.212 38 W CA 0.962 58.397 57.345 0.149 0.000 1.264 38 W CB -0.158 29.500 29.460 0.331 0.000 1.142 38 W HN 0.193 nan 8.180 nan 0.000 0.512 39 M N 0.583 120.288 119.600 0.175 0.000 2.557 39 M HA -0.128 4.353 4.480 0.001 0.000 0.259 39 M C 1.769 178.049 176.300 -0.032 0.000 1.086 39 M CA 1.188 56.511 55.300 0.037 0.000 1.096 39 M CB -1.402 31.251 32.600 0.088 0.000 1.424 39 M HN 0.163 nan 8.290 nan 0.000 0.488 40 Q N 0.015 119.802 119.800 -0.021 0.000 2.291 40 Q HA -0.012 4.329 4.340 0.001 0.000 0.206 40 Q C 1.284 177.226 176.000 -0.095 0.000 0.976 40 Q CA 1.129 56.909 55.803 -0.039 0.000 0.875 40 Q CB -0.114 28.616 28.738 -0.012 0.000 0.927 40 Q HN 0.729 nan 8.270 nan 0.000 0.450 41 G N -0.224 108.464 108.800 -0.186 0.000 2.136 41 G HA2 -0.270 3.690 3.960 0.001 0.000 0.242 41 G HA3 -0.270 3.690 3.960 0.001 0.000 0.242 41 G C 0.524 175.304 174.900 -0.199 0.000 0.989 41 G CA 0.392 45.346 45.100 -0.243 0.000 0.682 41 G HN 0.339 nan 8.290 nan 0.000 0.522 42 L N -1.210 119.919 121.223 -0.156 0.000 2.354 42 L HA 0.311 4.652 4.340 0.001 0.000 0.212 42 L C 2.517 179.322 176.870 -0.108 0.000 1.091 42 L CA 0.774 55.551 54.840 -0.105 0.000 0.828 42 L CB -0.158 41.868 42.059 -0.054 0.000 0.973 42 L HN 0.292 nan 8.230 nan 0.000 0.461 43 L N 0.108 121.241 121.223 -0.150 0.000 2.168 43 L HA -0.030 4.311 4.340 0.001 0.000 0.203 43 L C 2.429 179.206 176.870 -0.155 0.000 1.078 43 L CA 1.561 56.358 54.840 -0.072 0.000 0.780 43 L CB -0.453 41.651 42.059 0.074 0.000 0.939 43 L HN 0.048 nan 8.230 nan 0.000 0.451 44 K N 0.283 120.358 120.400 -0.543 0.000 2.044 44 K HA -0.142 4.178 4.320 0.001 0.000 0.210 44 K C -0.793 175.709 176.600 -0.164 0.000 1.049 44 K CA 2.041 58.023 56.287 -0.508 0.000 0.927 44 K CB -1.059 30.936 32.500 -0.842 0.000 0.713 44 K HN 0.315 nan 8.250 nan 0.000 0.443 45 P HA -0.073 nan 4.420 nan 0.000 0.237 45 P C 0.593 177.851 177.300 -0.069 0.000 1.178 45 P CA 1.247 64.291 63.100 -0.094 0.000 0.766 45 P CB 0.027 31.673 31.700 -0.091 0.000 0.876 46 T N -4.259 110.269 114.554 -0.044 0.000 3.065 46 T HA 0.074 4.425 4.350 0.001 0.000 0.252 46 T C 0.864 175.552 174.700 -0.021 0.000 1.099 46 T CA -0.123 61.968 62.100 -0.015 0.000 1.063 46 T CB -1.072 67.812 68.868 0.025 0.000 0.948 46 T HN -0.033 nan 8.240 nan 0.000 0.506 47 C N 2.623 121.901 119.300 -0.036 0.000 2.585 47 C HA 0.414 4.874 4.460 0.001 0.000 0.406 47 C C 1.982 176.658 174.990 -0.523 0.000 1.312 47 C CA -0.987 57.903 59.018 -0.215 0.000 1.924 47 C CB -0.209 27.588 27.740 0.094 0.000 2.578 47 C HN 0.553 nan 8.230 nan 0.000 0.580 48 L N 3.709 124.242 121.223 -1.149 0.000 1.997 48 L HA -0.170 4.170 4.340 0.001 0.000 0.216 48 L C 1.382 177.866 176.870 -0.643 0.000 1.074 48 L CA 2.330 56.645 54.840 -0.875 0.000 0.763 48 L CB -0.610 40.785 42.059 -1.106 0.000 0.890 48 L HN 0.776 nan 8.230 nan 0.000 0.434 49 Y N -0.066 120.062 120.300 -0.286 0.000 2.571 49 Y HA 0.455 5.005 4.550 0.001 0.000 0.275 49 Y C 1.661 177.549 175.900 -0.019 0.000 1.179 49 Y CA -0.226 57.816 58.100 -0.096 0.000 1.242 49 Y CB -0.338 38.101 38.460 -0.036 0.000 1.126 49 Y HN 0.299 nan 8.280 nan 0.000 0.524 50 G N 0.401 109.244 108.800 0.072 0.000 2.179 50 G HA2 -0.259 3.701 3.960 0.001 0.000 0.257 50 G HA3 -0.259 3.701 3.960 0.001 0.000 0.257 50 G C 0.037 175.167 174.900 0.384 0.000 1.010 50 G CA 0.296 45.499 45.100 0.172 0.000 0.736 50 G HN 0.424 nan 8.290 nan 0.000 0.513 51 Q N -1.506 118.509 119.800 0.357 0.000 2.553 51 Q HA 0.764 5.105 4.340 0.001 0.000 0.293 51 Q C -0.325 175.859 176.000 0.307 0.000 1.038 51 Q CA -1.006 55.011 55.803 0.358 0.000 0.777 51 Q CB 1.922 30.818 28.738 0.263 0.000 1.487 51 Q HN 0.232 nan 8.270 nan 0.000 0.426 52 L N 1.581 122.890 121.223 0.144 0.000 2.322 52 L HA 0.611 4.951 4.340 0.001 0.000 0.269 52 L C -2.148 174.860 176.870 0.230 0.000 1.012 52 L CA -2.056 52.864 54.840 0.133 0.000 0.815 52 L CB 1.312 43.245 42.059 -0.211 0.000 1.295 52 L HN 0.420 nan 8.230 nan 0.000 0.438 53 P HA 0.146 nan 4.420 nan 0.000 0.274 53 P C -1.442 175.898 177.300 0.066 0.000 1.231 53 P CA -0.439 62.671 63.100 0.017 0.000 0.790 53 P CB 1.216 32.764 31.700 -0.252 0.000 0.951 54 K N 1.801 122.212 120.400 0.018 0.000 2.270 54 K HA 0.516 4.837 4.320 0.001 0.000 0.255 54 K C -1.826 174.743 176.600 -0.051 0.000 0.936 54 K CA -0.712 55.477 56.287 -0.162 0.000 0.809 54 K CB 1.028 33.478 32.500 -0.083 0.000 1.131 54 K HN 0.368 nan 8.250 nan 0.000 0.427 55 F N 2.410 122.183 119.950 -0.295 0.000 2.556 55 F HA 0.374 4.901 4.527 0.000 0.000 0.314 55 F C -1.216 174.498 175.800 -0.142 0.000 1.106 55 F CA -0.475 57.424 58.000 -0.168 0.000 0.911 55 F CB 1.950 40.855 39.000 -0.159 0.000 1.190 55 F HN 0.547 nan 8.300 nan 0.000 0.448 56 E N 3.468 123.333 120.200 -0.558 0.000 2.187 56 E HA 0.243 4.593 4.350 0.001 0.000 0.268 56 E C -1.764 174.501 176.600 -0.559 0.000 0.896 56 E CA -0.836 55.327 56.400 -0.395 0.000 0.766 56 E CB 1.959 31.515 29.700 -0.241 0.000 1.142 56 E HN 0.402 nan 8.360 nan 0.000 0.408 57 D N 2.681 122.914 120.400 -0.278 0.000 2.420 57 D HA 0.304 4.945 4.640 0.001 0.000 0.255 57 D C 0.720 176.944 176.300 -0.126 0.000 1.185 57 D CA 0.320 54.236 54.000 -0.140 0.000 0.904 57 D CB 0.674 41.610 40.800 0.227 0.000 1.102 57 D HN 0.638 nan 8.370 nan 0.000 0.534 58 G N 4.728 113.419 108.800 -0.182 0.000 2.634 58 G HA2 -0.436 3.524 3.960 0.001 0.000 0.318 58 G HA3 -0.436 3.524 3.960 0.001 0.000 0.318 58 G C 0.987 175.830 174.900 -0.096 0.000 1.207 58 G CA 0.677 45.699 45.100 -0.130 0.000 0.987 58 G HN 0.541 nan 8.290 nan 0.000 0.547 59 D N -0.153 120.207 120.400 -0.067 0.000 2.277 59 D HA 0.147 4.787 4.640 0.001 0.000 0.208 59 D C 1.159 177.430 176.300 -0.049 0.000 0.962 59 D CA 0.578 54.548 54.000 -0.049 0.000 0.865 59 D CB -0.036 40.744 40.800 -0.034 0.000 0.939 59 D HN 0.367 nan 8.370 nan 0.000 0.510 60 L N 0.801 121.990 121.223 -0.056 0.000 2.264 60 L HA 0.378 4.718 4.340 0.001 0.000 0.289 60 L C -0.650 176.172 176.870 -0.081 0.000 1.044 60 L CA -0.004 54.798 54.840 -0.063 0.000 0.807 60 L CB 1.555 43.566 42.059 -0.079 0.000 1.192 60 L HN -0.262 nan 8.230 nan 0.000 0.425 61 T N 6.593 121.102 114.554 -0.074 0.000 2.771 61 T HA 0.599 4.950 4.350 0.001 0.000 0.281 61 T C -0.290 174.332 174.700 -0.129 0.000 0.982 61 T CA -0.284 61.746 62.100 -0.116 0.000 0.978 61 T CB 0.651 69.468 68.868 -0.085 0.000 0.930 61 T HN 0.432 nan 8.240 nan 0.000 0.447 62 L N 3.014 124.128 121.223 -0.182 0.000 2.341 62 L HA 0.670 5.010 4.340 0.001 0.000 0.267 62 L C -1.113 175.518 176.870 -0.398 0.000 1.009 62 L CA -1.116 53.637 54.840 -0.145 0.000 0.819 62 L CB 1.734 43.769 42.059 -0.040 0.000 1.323 62 L HN 0.614 nan 8.230 nan 0.000 0.425 63 Y N -0.203 120.141 120.300 0.074 0.000 2.659 63 Y HA 0.496 5.046 4.550 0.000 0.000 0.333 63 Y C -0.636 175.329 175.900 0.109 0.000 1.064 63 Y CA -0.752 57.414 58.100 0.109 0.000 1.141 63 Y CB 1.398 39.948 38.460 0.149 0.000 1.316 63 Y HN 0.420 nan 8.280 nan 0.000 0.509 64 Q N 0.139 120.103 119.800 0.273 0.000 2.476 64 Q HA -0.136 4.205 4.340 0.001 0.000 0.256 64 Q C 0.882 176.889 176.000 0.012 0.000 1.269 64 Q CA 0.591 56.477 55.803 0.138 0.000 0.627 64 Q CB -0.986 27.835 28.738 0.139 0.000 0.751 64 Q HN 1.002 nan 8.270 nan 0.000 0.317 65 S N 1.110 116.791 115.700 -0.032 0.000 2.387 65 S HA -0.187 4.283 4.470 0.001 0.000 0.230 65 S C 1.133 175.661 174.600 -0.120 0.000 1.035 65 S CA 1.532 59.662 58.200 -0.117 0.000 1.014 65 S CB 0.066 63.195 63.200 -0.119 0.000 0.836 65 S HN 0.625 nan 8.310 nan 0.000 0.466 66 N N 2.054 120.716 118.700 -0.063 0.000 2.354 66 N HA 0.186 4.926 4.740 0.001 0.000 0.179 66 N C 1.931 177.385 175.510 -0.093 0.000 1.021 66 N CA 1.066 54.083 53.050 -0.056 0.000 0.887 66 N CB -0.573 37.913 38.487 -0.002 0.000 0.974 66 N HN 0.624 nan 8.380 nan 0.000 0.437 67 A N 1.405 124.187 122.820 -0.065 0.000 1.898 67 A HA -0.027 4.293 4.320 0.001 0.000 0.216 67 A C 2.258 179.774 177.584 -0.113 0.000 1.181 67 A CA 0.743 52.746 52.037 -0.057 0.000 0.620 67 A CB -0.511 18.492 19.000 0.005 0.000 0.819 67 A HN 0.149 nan 8.150 nan 0.000 0.442 68 I N -0.426 120.033 120.570 -0.186 0.000 2.226 68 I HA -0.250 3.921 4.170 0.001 0.000 0.245 68 I C 2.381 178.266 176.117 -0.387 0.000 1.100 68 I CA 1.032 62.120 61.300 -0.354 0.000 1.374 68 I CB -0.342 37.332 38.000 -0.543 0.000 1.057 68 I HN 0.276 nan 8.210 nan 0.000 0.413 69 L N 0.190 121.213 121.223 -0.334 0.000 2.046 69 L HA -0.207 4.134 4.340 0.001 0.000 0.208 69 L C 2.803 179.384 176.870 -0.482 0.000 1.077 69 L CA 1.485 56.133 54.840 -0.320 0.000 0.747 69 L CB -0.505 41.471 42.059 -0.137 0.000 0.896 69 L HN 0.163 nan 8.230 nan 0.000 0.432 70 R N -1.334 118.826 120.500 -0.567 0.000 2.092 70 R HA -0.201 4.139 4.340 0.001 0.000 0.231 70 R C 2.305 178.427 176.300 -0.297 0.000 1.119 70 R CA 1.376 57.031 56.100 -0.741 0.000 0.970 70 R CB -0.477 29.586 30.300 -0.395 0.000 0.864 70 R HN 0.375 nan 8.270 nan 0.000 0.440 71 H N 1.031 119.957 119.070 -0.239 0.000 2.319 71 H HA -0.066 4.491 4.556 0.001 0.000 0.299 71 H C 1.846 177.103 175.328 -0.117 0.000 1.092 71 H CA 1.693 57.665 56.048 -0.127 0.000 1.302 71 H CB -0.221 29.477 29.762 -0.107 0.000 1.373 71 H HN 0.057 nan 8.280 nan 0.000 0.497 72 L N -0.643 120.356 121.223 -0.374 0.000 2.141 72 L HA -0.046 4.294 4.340 0.001 0.000 0.209 72 L C 2.805 179.524 176.870 -0.251 0.000 1.094 72 L CA 0.983 55.605 54.840 -0.363 0.000 0.763 72 L CB -0.682 41.144 42.059 -0.388 0.000 0.908 72 L HN 0.500 nan 8.230 nan 0.000 0.437 73 G N -0.311 108.348 108.800 -0.235 0.000 2.418 73 G HA2 -0.272 3.688 3.960 0.001 0.000 0.217 73 G HA3 -0.272 3.688 3.960 0.001 0.000 0.217 73 G C 1.749 176.688 174.900 0.065 0.000 1.158 73 G CA 0.589 45.641 45.100 -0.080 0.000 0.771 73 G HN 0.207 nan 8.290 nan 0.000 0.545 74 R N 0.705 121.245 120.500 0.067 0.000 2.062 74 R HA -0.067 4.273 4.340 0.001 0.000 0.231 74 R C 3.047 179.323 176.300 -0.040 0.000 1.136 74 R CA 1.860 57.999 56.100 0.065 0.000 0.948 74 R CB -0.197 30.110 30.300 0.010 0.000 0.845 74 R HN 0.470 nan 8.270 nan 0.000 0.430 75 S N -0.333 115.271 115.700 -0.160 0.000 2.461 75 S HA -0.008 4.462 4.470 0.001 0.000 0.228 75 S C 1.581 176.148 174.600 -0.056 0.000 1.005 75 S CA 0.628 58.753 58.200 -0.124 0.000 0.942 75 S CB 0.038 63.102 63.200 -0.227 0.000 0.776 75 S HN 0.299 nan 8.310 nan 0.000 0.514 76 L N 1.004 122.193 121.223 -0.057 0.000 2.667 76 L HA 0.410 4.750 4.340 0.001 0.000 0.232 76 L C 1.339 178.208 176.870 -0.001 0.000 1.138 76 L CA 0.146 54.972 54.840 -0.023 0.000 0.921 76 L CB -0.251 41.779 42.059 -0.048 0.000 1.180 76 L HN 0.519 nan 8.230 nan 0.000 0.487 77 G N 1.318 110.129 108.800 0.018 0.000 2.225 77 G HA2 -0.260 3.700 3.960 0.001 0.000 0.264 77 G HA3 -0.260 3.700 3.960 0.001 0.000 0.264 77 G C 0.183 175.116 174.900 0.055 0.000 1.060 77 G CA -0.043 45.080 45.100 0.039 0.000 0.833 77 G HN 0.334 nan 8.290 nan 0.000 0.498 78 L N -0.895 120.381 121.223 0.089 0.000 3.154 78 L HA 0.393 4.733 4.340 0.001 0.000 0.266 78 L C 0.522 177.516 176.870 0.206 0.000 1.300 78 L CA -0.491 54.410 54.840 0.101 0.000 1.028 78 L CB 0.319 42.436 42.059 0.097 0.000 1.412 78 L HN 0.209 nan 8.230 nan 0.000 0.564 79 Y N 1.031 121.402 120.300 0.119 0.000 2.698 79 Y HA 0.523 5.074 4.550 0.001 0.000 0.261 79 Y C 0.946 176.906 175.900 0.100 0.000 1.104 79 Y CA -0.423 57.788 58.100 0.186 0.000 1.145 79 Y CB 0.605 39.143 38.460 0.130 0.000 1.191 79 Y HN 0.275 nan 8.280 nan 0.000 0.564 80 G N 1.400 110.331 108.800 0.217 0.000 2.757 80 G HA2 -0.266 3.694 3.960 0.001 0.000 0.638 80 G HA3 -0.266 3.694 3.960 0.001 0.000 0.638 80 G C 0.497 175.454 174.900 0.095 0.000 1.344 80 G CA -0.123 45.059 45.100 0.137 0.000 0.855 80 G HN 0.429 nan 8.290 nan 0.000 0.537 81 K N -0.450 119.988 120.400 0.064 0.000 2.355 81 K HA 0.300 4.620 4.320 0.001 0.000 0.198 81 K C 0.660 177.279 176.600 0.033 0.000 1.039 81 K CA 0.843 57.155 56.287 0.042 0.000 1.075 81 K CB 0.314 32.834 32.500 0.033 0.000 0.870 81 K HN 1.013 nan 8.250 nan 0.000 0.540 82 N N -0.625 118.097 118.700 0.037 0.000 3.106 82 N HA 0.021 4.761 4.740 0.001 0.000 0.253 82 N C -0.063 175.461 175.510 0.023 0.000 1.506 82 N CA -0.909 52.154 53.050 0.022 0.000 0.876 82 N CB 0.704 39.204 38.487 0.020 0.000 1.452 82 N HN -0.147 nan 8.380 nan 0.000 0.542 83 Q N -0.664 119.142 119.800 0.010 0.000 2.167 83 Q HA -0.014 4.326 4.340 0.001 0.000 0.202 83 Q C 1.673 177.690 176.000 0.028 0.000 0.970 83 Q CA 1.119 56.927 55.803 0.007 0.000 0.855 83 Q CB 0.009 28.746 28.738 -0.002 0.000 0.911 83 Q HN 0.557 nan 8.270 nan 0.000 0.438 84 R N 1.115 121.632 120.500 0.030 0.000 2.066 84 R HA -0.159 4.181 4.340 0.001 0.000 0.232 84 R C 1.769 178.100 176.300 0.051 0.000 1.131 84 R CA 1.500 57.621 56.100 0.034 0.000 0.955 84 R CB 0.074 30.390 30.300 0.026 0.000 0.851 84 R HN 0.258 nan 8.270 nan 0.000 0.432 85 E N -0.028 120.207 120.200 0.059 0.000 2.077 85 E HA -0.197 4.154 4.350 0.001 0.000 0.193 85 E C 1.972 178.650 176.600 0.130 0.000 0.989 85 E CA 1.204 57.651 56.400 0.078 0.000 0.800 85 E CB -0.142 29.604 29.700 0.078 0.000 0.746 85 E HN 0.484 nan 8.360 nan 0.000 0.452 86 A N 1.506 124.425 122.820 0.165 0.000 1.940 86 A HA -0.157 4.163 4.320 0.001 0.000 0.219 86 A C 2.382 180.129 177.584 0.272 0.000 1.176 86 A CA 1.771 53.986 52.037 0.296 0.000 0.631 86 A CB -0.601 18.456 19.000 0.095 0.000 0.814 86 A HN 0.303 nan 8.150 nan 0.000 0.446 87 A N -0.782 122.125 122.820 0.145 0.000 1.877 87 A HA -0.210 4.111 4.320 0.001 0.000 0.216 87 A C 2.128 179.776 177.584 0.108 0.000 1.186 87 A CA 1.656 53.763 52.037 0.116 0.000 0.620 87 A CB -0.583 18.457 19.000 0.066 0.000 0.822 87 A HN 0.642 nan 8.150 nan 0.000 0.443 88 Q N -1.051 118.799 119.800 0.083 0.000 2.124 88 Q HA -0.108 4.232 4.340 0.001 0.000 0.202 88 Q C 2.169 178.193 176.000 0.040 0.000 0.977 88 Q CA 1.635 57.469 55.803 0.051 0.000 0.850 88 Q CB -0.264 28.494 28.738 0.035 0.000 0.901 88 Q HN 0.721 nan 8.270 nan 0.000 0.429 89 M N 0.341 119.973 119.600 0.054 0.000 2.175 89 M HA -0.173 4.308 4.480 0.001 0.000 0.264 89 M C 1.242 177.545 176.300 0.004 0.000 1.063 89 M CA 1.094 56.357 55.300 -0.062 0.000 1.119 89 M CB -0.051 32.481 32.600 -0.112 0.000 1.377 89 M HN 0.081 nan 8.290 nan 0.000 0.415 90 D N 0.227 120.742 120.400 0.192 0.000 2.117 90 D HA -0.160 4.480 4.640 0.001 0.000 0.198 90 D C 1.866 178.240 176.300 0.123 0.000 0.982 90 D CA 1.207 55.342 54.000 0.226 0.000 0.828 90 D CB -0.273 40.677 40.800 0.249 0.000 0.967 90 D HN 0.372 nan 8.370 nan 0.000 0.464 91 M N 0.426 120.078 119.600 0.086 0.000 2.117 91 M HA -0.170 4.311 4.480 0.001 0.000 0.262 91 M C 1.914 178.248 176.300 0.058 0.000 1.065 91 M CA 1.220 56.555 55.300 0.057 0.000 1.114 91 M CB 0.085 32.706 32.600 0.036 0.000 1.361 91 M HN -0.157 nan 8.290 nan 0.000 0.408 92 V N 1.036 120.976 119.914 0.045 0.000 2.261 92 V HA -0.298 3.823 4.120 0.001 0.000 0.246 92 V C 2.033 178.170 176.094 0.071 0.000 1.047 92 V CA 2.381 64.729 62.300 0.079 0.000 1.015 92 V CB -1.114 30.707 31.823 -0.004 0.000 0.642 92 V HN 0.588 nan 8.190 nan 0.000 0.446 93 N N 0.120 118.817 118.700 -0.006 0.000 2.149 93 N HA -0.186 4.555 4.740 0.001 0.000 0.188 93 N C 1.405 176.960 175.510 0.074 0.000 1.019 93 N CA 1.524 54.585 53.050 0.017 0.000 0.857 93 N CB -0.171 38.380 38.487 0.106 0.000 0.997 93 N HN 0.454 nan 8.380 nan 0.000 0.426 94 D N -1.153 119.301 120.400 0.090 0.000 2.144 94 D HA -0.012 4.628 4.640 0.001 0.000 0.200 94 D C 1.856 178.209 176.300 0.089 0.000 0.978 94 D CA 1.125 55.174 54.000 0.082 0.000 0.833 94 D CB -0.734 40.110 40.800 0.072 0.000 0.961 94 D HN 0.412 nan 8.370 nan 0.000 0.470 95 G N 0.496 109.371 108.800 0.124 0.000 2.402 95 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 95 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 95 G C 1.829 176.891 174.900 0.269 0.000 1.162 95 G CA 0.599 45.808 45.100 0.183 0.000 0.777 95 G HN 0.213 nan 8.290 nan 0.000 0.539 96 V N 0.963 120.992 119.914 0.192 0.000 2.255 96 V HA -0.183 3.937 4.120 0.001 0.000 0.247 96 V C 2.700 178.816 176.094 0.036 0.000 1.051 96 V CA 2.381 64.686 62.300 0.008 0.000 1.018 96 V CB -0.385 31.369 31.823 -0.115 0.000 0.641 96 V HN 0.476 nan 8.190 nan 0.000 0.445 97 E N 0.585 120.815 120.200 0.050 0.000 2.085 97 E HA -0.243 4.107 4.350 0.001 0.000 0.194 97 E C 1.777 178.417 176.600 0.066 0.000 0.994 97 E CA 1.772 58.205 56.400 0.055 0.000 0.801 97 E CB -0.432 29.299 29.700 0.053 0.000 0.743 97 E HN 0.597 nan 8.360 nan 0.000 0.453 98 D N -0.377 120.062 120.400 0.066 0.000 2.117 98 D HA -0.145 4.495 4.640 0.001 0.000 0.197 98 D C 1.846 178.172 176.300 0.044 0.000 0.987 98 D CA 0.884 54.914 54.000 0.051 0.000 0.829 98 D CB -0.301 40.521 40.800 0.036 0.000 0.961 98 D HN 0.224 nan 8.370 nan 0.000 0.460 99 L N 0.914 122.165 121.223 0.046 0.000 2.093 99 L HA -0.034 4.307 4.340 0.001 0.000 0.208 99 L C 2.217 179.188 176.870 0.169 0.000 1.085 99 L CA 1.447 56.308 54.840 0.035 0.000 0.755 99 L CB -0.426 41.642 42.059 0.015 0.000 0.904 99 L HN -0.142 nan 8.230 nan 0.000 0.435 100 R N -0.723 119.867 120.500 0.149 0.000 2.091 100 R HA -0.139 4.201 4.340 0.001 0.000 0.238 100 R C 2.164 178.610 176.300 0.243 0.000 1.136 100 R CA 1.415 57.635 56.100 0.200 0.000 0.959 100 R CB -0.732 29.635 30.300 0.112 0.000 0.856 100 R HN 0.522 nan 8.270 nan 0.000 0.437 101 G N 0.808 109.707 108.800 0.166 0.000 2.440 101 G HA2 -0.275 3.685 3.960 0.001 0.000 0.218 101 G HA3 -0.275 3.685 3.960 0.001 0.000 0.218 101 G C 1.251 176.255 174.900 0.173 0.000 1.154 101 G CA 0.908 46.095 45.100 0.145 0.000 0.767 101 G HN 0.325 nan 8.290 nan 0.000 0.552 102 K N -0.852 119.666 120.400 0.198 0.000 2.057 102 K HA -0.048 4.273 4.320 0.001 0.000 0.206 102 K C 2.172 178.968 176.600 0.326 0.000 1.050 102 K CA 1.097 57.539 56.287 0.259 0.000 0.935 102 K CB -0.345 32.308 32.500 0.257 0.000 0.715 102 K HN 0.419 nan 8.250 nan 0.000 0.439 103 Y N 1.314 121.765 120.300 0.252 0.000 2.128 103 Y HA -0.275 4.275 4.550 0.000 0.000 0.284 103 Y C 1.950 177.858 175.900 0.013 0.000 1.154 103 Y CA 1.286 59.427 58.100 0.069 0.000 1.149 103 Y CB -0.316 38.254 38.460 0.183 0.000 0.976 103 Y HN -0.243 nan 8.280 nan 0.000 0.505 104 V N -0.082 119.948 119.914 0.193 0.000 2.343 104 V HA -0.327 3.793 4.120 0.001 0.000 0.247 104 V C 2.251 178.436 176.094 0.151 0.000 1.051 104 V CA 2.447 64.861 62.300 0.191 0.000 1.036 104 V CB -1.023 30.967 31.823 0.278 0.000 0.654 104 V HN 0.551 nan 8.190 nan 0.000 0.451 105 T N 0.469 115.086 114.554 0.104 0.000 2.746 105 T HA -0.196 4.155 4.350 0.001 0.000 0.267 105 T C 1.865 176.576 174.700 0.018 0.000 1.039 105 T CA 1.839 63.989 62.100 0.083 0.000 1.142 105 T CB -0.352 68.567 68.868 0.085 0.000 0.866 105 T HN 0.342 nan 8.240 nan 0.000 0.444 106 L N 1.359 122.530 121.223 -0.086 0.000 1.970 106 L HA -0.087 4.253 4.340 0.001 0.000 0.212 106 L C 2.172 178.944 176.870 -0.164 0.000 1.071 106 L CA 1.728 56.460 54.840 -0.181 0.000 0.751 106 L CB -0.823 40.945 42.059 -0.485 0.000 0.889 106 L HN 0.127 nan 8.230 nan 0.000 0.432 107 I N -0.824 119.542 120.570 -0.340 0.000 2.118 107 I HA -0.346 3.825 4.170 0.001 0.000 0.241 107 I C 2.538 178.410 176.117 -0.410 0.000 1.070 107 I CA 1.971 63.000 61.300 -0.451 0.000 1.327 107 I CB -1.359 36.155 38.000 -0.810 0.000 1.034 107 I HN 0.355 nan 8.210 nan 0.000 0.405 108 Y N 0.129 120.350 120.300 -0.131 0.000 2.490 108 Y HA -0.025 4.525 4.550 0.001 0.000 0.285 108 Y C 2.472 178.340 175.900 -0.053 0.000 1.117 108 Y CA 0.909 58.954 58.100 -0.091 0.000 1.262 108 Y CB -0.256 38.157 38.460 -0.079 0.000 1.043 108 Y HN 0.082 nan 8.280 nan 0.000 0.553 109 T N -1.437 113.178 114.554 0.103 0.000 2.978 109 T HA 0.060 4.411 4.350 0.001 0.000 0.248 109 T C 0.606 175.330 174.700 0.041 0.000 1.018 109 T CA 0.521 62.662 62.100 0.068 0.000 1.026 109 T CB 0.069 68.977 68.868 0.065 0.000 1.032 109 T HN 0.038 nan 8.240 nan 0.000 0.485 110 N N 0.159 118.877 118.700 0.030 0.000 2.581 110 N HA 0.144 4.885 4.740 0.001 0.000 0.274 110 N C -0.146 175.365 175.510 0.003 0.000 1.629 110 N CA -0.309 52.752 53.050 0.019 0.000 0.884 110 N CB -0.328 38.167 38.487 0.013 0.000 1.423 110 N HN 0.100 nan 8.380 nan 0.000 0.507 111 Y N 1.197 121.432 120.300 -0.109 0.000 2.089 111 Y HA -0.126 4.424 4.550 0.000 0.000 0.282 111 Y C 1.683 177.531 175.900 -0.087 0.000 1.139 111 Y CA 2.140 60.157 58.100 -0.139 0.000 1.123 111 Y CB 0.239 38.596 38.460 -0.172 0.000 0.980 111 Y HN 0.184 nan 8.280 nan 0.000 0.493 112 E N 0.229 120.432 120.200 0.005 0.000 2.038 112 E HA -0.208 4.143 4.350 0.001 0.000 0.195 112 E C 1.933 178.472 176.600 -0.102 0.000 1.000 112 E CA 2.132 58.507 56.400 -0.042 0.000 0.803 112 E CB -0.444 29.278 29.700 0.038 0.000 0.750 112 E HN 0.642 nan 8.360 nan 0.000 0.448 113 N N -0.915 117.747 118.700 -0.062 0.000 2.251 113 N HA -0.019 4.722 4.740 0.001 0.000 0.181 113 N C 1.808 177.280 175.510 -0.063 0.000 1.019 113 N CA 0.727 53.747 53.050 -0.050 0.000 0.862 113 N CB -0.036 38.440 38.487 -0.018 0.000 0.992 113 N HN 0.198 nan 8.380 nan 0.000 0.429 114 G N 1.355 110.110 108.800 -0.075 0.000 2.464 114 G HA2 -0.202 3.758 3.960 0.001 0.000 0.217 114 G HA3 -0.202 3.758 3.960 0.001 0.000 0.217 114 G C 1.339 176.197 174.900 -0.069 0.000 1.138 114 G CA 0.290 45.364 45.100 -0.043 0.000 0.793 114 G HN 0.173 nan 8.290 nan 0.000 0.539 115 K N 0.840 121.101 120.400 -0.233 0.000 2.074 115 K HA -0.200 4.120 4.320 0.001 0.000 0.209 115 K C 2.156 178.723 176.600 -0.056 0.000 1.048 115 K CA 1.652 57.779 56.287 -0.266 0.000 0.926 115 K CB -0.370 31.778 32.500 -0.588 0.000 0.713 115 K HN 0.480 nan 8.250 nan 0.000 0.444 116 N N 0.098 118.766 118.700 -0.052 0.000 2.058 116 N HA -0.180 4.561 4.740 0.001 0.000 0.191 116 N C 1.044 176.582 175.510 0.046 0.000 1.037 116 N CA 1.893 54.942 53.050 -0.001 0.000 0.848 116 N CB -0.071 38.408 38.487 -0.013 0.000 1.021 116 N HN 0.170 nan 8.380 nan 0.000 0.422 117 D N -0.841 119.591 120.400 0.053 0.000 2.224 117 D HA -0.111 4.530 4.640 0.001 0.000 0.205 117 D C 1.451 177.817 176.300 0.110 0.000 0.965 117 D CA 0.558 54.598 54.000 0.066 0.000 0.852 117 D CB -0.163 40.669 40.800 0.054 0.000 0.947 117 D HN 0.396 nan 8.370 nan 0.000 0.494 118 Y N 0.934 121.253 120.300 0.031 0.000 2.114 118 Y HA -0.216 4.335 4.550 0.000 0.000 0.284 118 Y C 2.099 178.066 175.900 0.111 0.000 1.143 118 Y CA 1.195 59.344 58.100 0.081 0.000 1.135 118 Y CB -0.338 38.159 38.460 0.061 0.000 0.980 118 Y HN -0.178 nan 8.280 nan 0.000 0.499 119 V N 0.437 120.531 119.914 0.301 0.000 2.490 119 V HA -0.271 3.849 4.120 0.001 0.000 0.250 119 V C 2.232 178.388 176.094 0.103 0.000 1.061 119 V CA 2.141 64.575 62.300 0.224 0.000 1.064 119 V CB -0.602 31.334 31.823 0.188 0.000 0.670 119 V HN 0.222 nan 8.190 nan 0.000 0.461 120 K N 0.704 121.144 120.400 0.066 0.000 2.103 120 K HA 0.027 4.348 4.320 0.001 0.000 0.204 120 K C 2.017 178.610 176.600 -0.010 0.000 1.052 120 K CA 1.428 57.731 56.287 0.028 0.000 0.945 120 K CB -0.525 31.988 32.500 0.021 0.000 0.722 120 K HN 0.431 nan 8.250 nan 0.000 0.443 121 A N -0.072 122.721 122.820 -0.045 0.000 2.169 121 A HA 0.022 4.342 4.320 0.001 0.000 0.212 121 A C 1.821 179.292 177.584 -0.187 0.000 1.153 121 A CA 0.470 52.433 52.037 -0.124 0.000 0.756 121 A CB -0.390 18.546 19.000 -0.107 0.000 0.813 121 A HN 0.273 nan 8.150 nan 0.000 0.471 122 L N 0.958 122.126 121.223 -0.092 0.000 2.079 122 L HA -0.074 4.266 4.340 0.001 0.000 0.210 122 L C -0.602 176.275 176.870 0.012 0.000 1.081 122 L CA 2.417 57.246 54.840 -0.018 0.000 0.752 122 L CB -0.960 41.138 42.059 0.065 0.000 0.896 122 L HN 0.213 nan 8.230 nan 0.000 0.433 123 P HA -0.130 nan 4.420 nan 0.000 0.216 123 P C 1.638 178.990 177.300 0.086 0.000 1.150 123 P CA 1.919 65.158 63.100 0.231 0.000 0.837 123 P CB -0.375 31.468 31.700 0.239 0.000 0.786 124 G N -0.805 107.935 108.800 -0.100 0.000 2.443 124 G HA2 -0.225 3.736 3.960 0.001 0.000 0.219 124 G HA3 -0.225 3.736 3.960 0.001 0.000 0.219 124 G C 1.176 175.920 174.900 -0.260 0.000 1.131 124 G CA 0.680 45.659 45.100 -0.202 0.000 0.775 124 G HN 0.394 nan 8.290 nan 0.000 0.547 125 H N -0.712 118.301 119.070 -0.095 0.000 2.525 125 H HA 0.284 4.840 4.556 0.000 0.000 0.275 125 H C 2.323 177.570 175.328 -0.134 0.000 0.984 125 H CA 0.129 56.107 56.048 -0.117 0.000 1.264 125 H CB 0.275 29.976 29.762 -0.102 0.000 1.432 125 H HN 0.238 nan 8.280 nan 0.000 0.549 126 L N 0.205 121.367 121.223 -0.102 0.000 2.354 126 L HA 0.001 4.341 4.340 0.001 0.000 0.212 126 L C 2.336 178.935 176.870 -0.452 0.000 1.091 126 L CA 0.395 55.080 54.840 -0.259 0.000 0.828 126 L CB -0.062 41.629 42.059 -0.614 0.000 0.973 126 L HN 0.139 nan 8.230 nan 0.000 0.461 127 K N 0.940 121.126 120.400 -0.356 0.000 2.074 127 K HA -0.200 4.121 4.320 0.001 0.000 0.209 127 K C -0.503 175.952 176.600 -0.241 0.000 1.048 127 K CA 1.674 57.851 56.287 -0.182 0.000 0.926 127 K CB -0.759 31.743 32.500 0.003 0.000 0.713 127 K HN 0.149 nan 8.250 nan 0.000 0.444 128 P HA -0.176 nan 4.420 nan 0.000 0.216 128 P C 0.866 177.857 177.300 -0.514 0.000 1.154 128 P CA 1.476 64.273 63.100 -0.504 0.000 0.865 128 P CB -0.075 31.183 31.700 -0.736 0.000 0.789 129 F N -0.552 119.283 119.950 -0.192 0.000 2.206 129 F HA -0.080 4.447 4.527 0.000 0.000 0.298 129 F C 2.471 178.134 175.800 -0.227 0.000 1.090 129 F CA 1.040 58.904 58.000 -0.227 0.000 1.323 129 F CB -1.330 37.508 39.000 -0.270 0.000 1.028 129 F HN -0.046 nan 8.300 nan 0.000 0.492 130 E N 0.346 120.498 120.200 -0.078 0.000 2.072 130 E HA -0.147 4.203 4.350 0.001 0.000 0.191 130 E C 2.081 178.662 176.600 -0.032 0.000 0.985 130 E CA 2.047 58.426 56.400 -0.035 0.000 0.801 130 E CB -0.464 29.276 29.700 0.068 0.000 0.750 130 E HN 0.233 nan 8.360 nan 0.000 0.452 131 T N 0.922 115.441 114.554 -0.058 0.000 2.746 131 T HA -0.121 4.229 4.350 0.001 0.000 0.267 131 T C 1.836 176.498 174.700 -0.064 0.000 1.039 131 T CA 1.373 63.439 62.100 -0.056 0.000 1.142 131 T CB -0.288 68.534 68.868 -0.077 0.000 0.866 131 T HN 0.122 nan 8.240 nan 0.000 0.444 132 L N 0.318 121.492 121.223 -0.082 0.000 2.042 132 L HA -0.066 4.274 4.340 0.001 0.000 0.210 132 L C 2.511 179.344 176.870 -0.063 0.000 1.076 132 L CA 1.134 55.935 54.840 -0.065 0.000 0.749 132 L CB -0.616 41.412 42.059 -0.052 0.000 0.893 132 L HN 0.245 nan 8.230 nan 0.000 0.432 133 L N -0.510 120.662 121.223 -0.086 0.000 2.046 133 L HA -0.201 4.140 4.340 0.001 0.000 0.208 133 L C 2.909 179.747 176.870 -0.054 0.000 1.077 133 L CA 1.592 56.373 54.840 -0.098 0.000 0.747 133 L CB -0.531 41.441 42.059 -0.144 0.000 0.896 133 L HN 0.417 nan 8.230 nan 0.000 0.432 134 S N -0.804 114.874 115.700 -0.037 0.000 2.382 134 S HA -0.262 4.208 4.470 0.001 0.000 0.228 134 S C 1.824 176.411 174.600 -0.022 0.000 1.027 134 S CA 1.003 59.190 58.200 -0.022 0.000 0.991 134 S CB -0.472 62.721 63.200 -0.012 0.000 0.823 134 S HN 0.473 nan 8.310 nan 0.000 0.469 135 Q N 1.153 120.938 119.800 -0.025 0.000 2.291 135 Q HA 0.087 4.428 4.340 0.001 0.000 0.205 135 Q C 0.269 176.259 176.000 -0.016 0.000 0.970 135 Q CA 0.760 56.551 55.803 -0.020 0.000 0.876 135 Q CB -0.218 28.505 28.738 -0.024 0.000 0.935 135 Q HN 0.561 nan 8.270 nan 0.000 0.455 136 N N 0.634 119.323 118.700 -0.019 0.000 2.621 136 N HA 0.057 4.798 4.740 0.001 0.000 0.237 136 N C -1.226 174.278 175.510 -0.011 0.000 0.997 136 N CA -0.035 53.009 53.050 -0.009 0.000 0.918 136 N CB 0.344 38.828 38.487 -0.005 0.000 1.122 136 N HN 0.012 nan 8.380 nan 0.000 0.510 137 Q N 2.120 121.917 119.800 -0.006 0.000 2.475 137 Q HA -0.182 4.158 4.340 0.001 0.000 0.280 137 Q C 0.614 176.604 176.000 -0.016 0.000 1.234 137 Q CA 0.817 56.615 55.803 -0.008 0.000 0.873 137 Q CB -1.822 26.913 28.738 -0.006 0.000 1.256 137 Q HN 0.963 nan 8.270 nan 0.000 0.475 138 G N -1.481 107.310 108.800 -0.015 0.000 2.305 138 G HA2 -0.109 3.851 3.960 0.001 0.000 0.287 138 G HA3 -0.109 3.851 3.960 0.001 0.000 0.287 138 G C 0.850 175.738 174.900 -0.020 0.000 1.036 138 G CA 0.894 45.985 45.100 -0.015 0.000 0.887 138 G HN 1.636 nan 8.290 nan 0.000 0.505 139 G N -1.101 107.682 108.800 -0.028 0.000 2.184 139 G HA2 -0.328 3.632 3.960 0.001 0.000 0.264 139 G HA3 -0.328 3.632 3.960 0.001 0.000 0.264 139 G C 1.022 175.900 174.900 -0.036 0.000 0.975 139 G CA 1.259 46.340 45.100 -0.033 0.000 0.642 139 G HN 0.884 nan 8.290 nan 0.000 0.536 140 K N -0.028 120.342 120.400 -0.050 0.000 2.444 140 K HA 0.510 4.830 4.320 0.001 0.000 0.193 140 K C 1.744 178.250 176.600 -0.157 0.000 1.024 140 K CA 0.748 56.989 56.287 -0.078 0.000 1.077 140 K CB 0.390 32.857 32.500 -0.056 0.000 0.833 140 K HN 0.578 nan 8.250 nan 0.000 0.517 141 A N 0.415 123.126 122.820 -0.182 0.000 3.251 141 A HA 0.604 4.925 4.320 0.001 0.000 0.194 141 A C -0.378 176.849 177.584 -0.596 0.000 1.365 141 A CA -0.364 51.449 52.037 -0.374 0.000 1.543 141 A CB 0.019 18.957 19.000 -0.102 0.000 1.626 141 A HN 0.009 nan 8.150 nan 0.000 0.563 142 F N -1.810 118.178 119.950 0.063 0.000 2.611 142 F HA 0.517 5.044 4.527 0.001 0.000 0.374 142 F C 1.214 177.048 175.800 0.056 0.000 1.110 142 F CA -0.336 57.730 58.000 0.109 0.000 1.090 142 F CB 0.772 39.779 39.000 0.011 0.000 1.388 142 F HN 0.333 nan 8.300 nan 0.000 0.501 143 I N 0.220 120.916 120.570 0.210 0.000 2.439 143 I HA 0.043 4.213 4.170 0.001 0.000 0.251 143 I C -0.051 176.071 176.117 0.008 0.000 1.139 143 I CA 1.229 62.516 61.300 -0.021 0.000 1.438 143 I CB 0.079 38.019 38.000 -0.101 0.000 1.085 143 I HN 0.055 nan 8.210 nan 0.000 0.427 144 V N 1.173 121.113 119.914 0.043 0.000 2.577 144 V HA 0.734 4.854 4.120 0.001 0.000 0.303 144 V C 0.305 176.443 176.094 0.072 0.000 1.042 144 V CA -0.266 62.053 62.300 0.032 0.000 0.872 144 V CB 0.537 32.359 31.823 -0.003 0.000 0.998 144 V HN 0.605 nan 8.190 nan 0.000 0.423 145 G N 4.731 113.576 108.800 0.075 0.000 2.642 145 G HA2 -0.175 3.786 3.960 0.001 0.000 0.231 145 G HA3 -0.175 3.786 3.960 0.001 0.000 0.231 145 G C -0.041 174.955 174.900 0.160 0.000 1.338 145 G CA 0.323 45.476 45.100 0.089 0.000 0.883 145 G HN 0.667 nan 8.290 nan 0.000 0.570 146 D N 0.439 120.931 120.400 0.154 0.000 2.379 146 D HA 0.149 4.790 4.640 0.001 0.000 0.208 146 D C 1.113 177.604 176.300 0.318 0.000 1.065 146 D CA 0.847 54.978 54.000 0.220 0.000 0.848 146 D CB 0.711 41.583 40.800 0.121 0.000 0.949 146 D HN 0.581 nan 8.370 nan 0.000 0.509 147 Q N 0.717 120.577 119.800 0.100 0.000 2.413 147 Q HA 0.363 4.703 4.340 0.001 0.000 0.276 147 Q C -0.767 174.766 176.000 -0.778 0.000 1.099 147 Q CA -0.805 54.833 55.803 -0.276 0.000 0.814 147 Q CB 2.806 31.457 28.738 -0.144 0.000 1.379 147 Q HN 0.042 nan 8.270 nan 0.000 0.436 148 I N 2.252 121.968 120.570 -1.424 0.000 2.813 148 I HA -0.001 4.169 4.170 0.001 0.000 0.287 148 I C -0.289 175.537 176.117 -0.485 0.000 1.196 148 I CA 0.799 61.368 61.300 -1.217 0.000 1.421 148 I CB 0.581 37.973 38.000 -1.014 0.000 1.365 148 I HN 0.790 nan 8.210 nan 0.000 0.591 149 S N 5.069 120.559 115.700 -0.349 0.000 2.697 149 S HA 0.349 4.820 4.470 0.001 0.000 0.289 149 S C 0.499 175.036 174.600 -0.105 0.000 1.149 149 S CA -0.540 57.553 58.200 -0.178 0.000 0.850 149 S CB 1.025 64.071 63.200 -0.257 0.000 1.151 149 S HN 0.678 nan 8.310 nan 0.000 0.491 150 F N 0.424 120.333 119.950 -0.067 0.000 2.202 150 F HA 0.135 4.663 4.527 0.001 0.000 0.301 150 F C 2.219 178.005 175.800 -0.024 0.000 1.082 150 F CA 1.021 59.015 58.000 -0.011 0.000 1.313 150 F CB -1.150 37.715 39.000 -0.224 0.000 1.024 150 F HN 0.652 nan 8.300 nan 0.000 0.495 151 A N 0.762 122.932 122.820 -1.083 0.000 1.933 151 A HA -0.167 4.153 4.320 0.001 0.000 0.218 151 A C 2.032 179.417 177.584 -0.331 0.000 1.175 151 A CA 1.816 53.392 52.037 -0.768 0.000 0.628 151 A CB -1.005 17.518 19.000 -0.796 0.000 0.814 151 A HN 0.506 nan 8.150 nan 0.000 0.444 152 D N -1.128 119.103 120.400 -0.282 0.000 2.117 152 D HA -0.159 4.481 4.640 0.001 0.000 0.197 152 D C 1.678 177.846 176.300 -0.221 0.000 0.987 152 D CA 1.485 55.379 54.000 -0.177 0.000 0.829 152 D CB -0.318 40.326 40.800 -0.259 0.000 0.961 152 D HN 0.615 nan 8.370 nan 0.000 0.460 153 Y N 1.291 121.525 120.300 -0.110 0.000 2.224 153 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 153 Y C 2.243 178.082 175.900 -0.101 0.000 1.146 153 Y CA 0.905 58.939 58.100 -0.110 0.000 1.182 153 Y CB -0.652 37.725 38.460 -0.138 0.000 0.983 153 Y HN 0.025 nan 8.280 nan 0.000 0.524 154 N N -0.172 118.550 118.700 0.037 0.000 2.171 154 N HA -0.165 4.576 4.740 0.001 0.000 0.184 154 N C 1.832 177.293 175.510 -0.082 0.000 1.021 154 N CA 0.618 53.654 53.050 -0.023 0.000 0.854 154 N CB -0.129 38.339 38.487 -0.032 0.000 0.994 154 N HN 0.194 nan 8.380 nan 0.000 0.426 155 L N 1.152 122.297 121.223 -0.129 0.000 2.056 155 L HA -0.048 4.293 4.340 0.001 0.000 0.207 155 L C 2.047 178.865 176.870 -0.086 0.000 1.078 155 L CA 1.132 55.849 54.840 -0.205 0.000 0.749 155 L CB -0.820 41.087 42.059 -0.254 0.000 0.901 155 L HN 0.213 nan 8.230 nan 0.000 0.433 156 L N -0.120 121.102 121.223 -0.002 0.000 2.012 156 L HA -0.244 4.096 4.340 0.001 0.000 0.210 156 L C 2.180 179.052 176.870 0.004 0.000 1.073 156 L CA 2.351 57.194 54.840 0.005 0.000 0.748 156 L CB -1.049 40.977 42.059 -0.055 0.000 0.891 156 L HN 0.489 nan 8.230 nan 0.000 0.431 157 D N -1.085 119.320 120.400 0.007 0.000 2.104 157 D HA -0.262 4.379 4.640 0.001 0.000 0.194 157 D C 2.179 178.470 176.300 -0.015 0.000 0.994 157 D CA 1.659 55.669 54.000 0.017 0.000 0.830 157 D CB -0.191 40.620 40.800 0.020 0.000 0.959 157 D HN 0.316 nan 8.370 nan 0.000 0.452 158 L N -0.009 121.185 121.223 -0.049 0.000 2.046 158 L HA -0.077 4.264 4.340 0.001 0.000 0.208 158 L C 2.128 179.024 176.870 0.043 0.000 1.077 158 L CA 1.469 56.282 54.840 -0.044 0.000 0.747 158 L CB -0.356 41.625 42.059 -0.130 0.000 0.896 158 L HN 0.194 nan 8.230 nan 0.000 0.432 159 L N -1.466 119.749 121.223 -0.014 0.000 2.093 159 L HA -0.197 4.144 4.340 0.001 0.000 0.208 159 L C 2.468 179.387 176.870 0.082 0.000 1.085 159 L CA 0.976 55.835 54.840 0.032 0.000 0.755 159 L CB -0.558 41.508 42.059 0.012 0.000 0.904 159 L HN 0.285 nan 8.230 nan 0.000 0.435 160 L N 0.269 121.524 121.223 0.053 0.000 2.046 160 L HA -0.218 4.123 4.340 0.001 0.000 0.208 160 L C 2.555 179.452 176.870 0.044 0.000 1.077 160 L CA 1.492 56.367 54.840 0.058 0.000 0.747 160 L CB -0.503 41.594 42.059 0.063 0.000 0.896 160 L HN 0.369 nan 8.230 nan 0.000 0.432 161 I N -3.834 116.727 120.570 -0.015 0.000 2.617 161 I HA -0.191 3.980 4.170 0.001 0.000 0.256 161 I C 2.180 178.209 176.117 -0.146 0.000 1.167 161 I CA 1.228 62.461 61.300 -0.111 0.000 1.469 161 I CB -0.610 37.197 38.000 -0.321 0.000 1.098 161 I HN 0.162 nan 8.210 nan 0.000 0.436 162 H N 1.185 120.241 119.070 -0.024 0.000 2.428 162 H HA -0.020 4.536 4.556 0.001 0.000 0.296 162 H C 2.273 177.669 175.328 0.113 0.000 1.062 162 H CA 1.588 57.688 56.048 0.087 0.000 1.350 162 H CB -0.031 29.782 29.762 0.085 0.000 1.403 162 H HN 0.443 nan 8.280 nan 0.000 0.533 163 Q N -0.173 119.726 119.800 0.166 0.000 2.167 163 Q HA -0.105 4.235 4.340 0.001 0.000 0.202 163 Q C 2.268 178.328 176.000 0.101 0.000 0.970 163 Q CA 1.306 57.187 55.803 0.129 0.000 0.855 163 Q CB 0.131 28.931 28.738 0.104 0.000 0.911 163 Q HN 0.323 nan 8.270 nan 0.000 0.438 164 V N 1.226 121.187 119.914 0.078 0.000 2.358 164 V HA -0.224 3.897 4.120 0.001 0.000 0.246 164 V C 2.118 178.264 176.094 0.087 0.000 1.047 164 V CA 1.195 63.535 62.300 0.068 0.000 1.035 164 V CB -0.430 31.422 31.823 0.049 0.000 0.658 164 V HN 0.433 nan 8.190 nan 0.000 0.452 165 L N -0.052 121.234 121.223 0.104 0.000 2.156 165 L HA 0.121 4.461 4.340 0.001 0.000 0.208 165 L C 1.010 177.967 176.870 0.144 0.000 1.095 165 L CA 1.837 56.759 54.840 0.136 0.000 0.770 165 L CB -0.195 41.952 42.059 0.146 0.000 0.914 165 L HN 0.413 nan 8.230 nan 0.000 0.439 166 A N -0.650 122.263 122.820 0.156 0.000 2.876 166 A HA 0.477 4.797 4.320 0.001 0.000 0.309 166 A C -2.017 175.649 177.584 0.136 0.000 1.168 166 A CA -0.777 51.352 52.037 0.153 0.000 0.762 166 A CB 0.504 19.627 19.000 0.204 0.000 1.262 166 A HN 0.050 nan 8.150 nan 0.000 0.435 167 P HA -0.137 nan 4.420 nan 0.000 0.217 167 P C 1.395 178.749 177.300 0.091 0.000 1.148 167 P CA 2.135 65.289 63.100 0.089 0.000 0.828 167 P CB 0.401 32.142 31.700 0.068 0.000 0.783 168 G N -1.107 107.747 108.800 0.090 0.000 3.523 168 G HA2 -0.008 3.952 3.960 0.001 0.000 0.270 168 G HA3 -0.008 3.952 3.960 0.001 0.000 0.270 168 G C 1.221 176.189 174.900 0.113 0.000 1.134 168 G CA 0.125 45.276 45.100 0.084 0.000 0.825 168 G HN 0.371 nan 8.290 nan 0.000 0.534 169 C N -1.060 118.333 119.300 0.154 0.000 2.432 169 C HA 0.185 4.646 4.460 0.001 0.000 0.280 169 C C 2.074 177.236 174.990 0.287 0.000 1.353 169 C CA 0.085 59.229 59.018 0.210 0.000 1.766 169 C CB -0.953 26.927 27.740 0.234 0.000 1.924 169 C HN 0.292 nan 8.230 nan 0.000 0.509 170 L N 0.974 122.345 121.223 0.248 0.000 2.653 170 L HA 0.171 4.511 4.340 0.001 0.000 0.231 170 L C 1.457 178.445 176.870 0.197 0.000 1.153 170 L CA 0.141 55.175 54.840 0.324 0.000 0.933 170 L CB -0.500 41.693 42.059 0.224 0.000 1.175 170 L HN 0.193 nan 8.230 nan 0.000 0.473 171 D N 0.881 121.337 120.400 0.092 0.000 2.178 171 D HA -0.139 4.501 4.640 0.001 0.000 0.202 171 D C 1.265 177.518 176.300 -0.078 0.000 0.974 171 D CA 1.275 55.283 54.000 0.014 0.000 0.841 171 D CB -0.027 40.774 40.800 0.001 0.000 0.953 171 D HN 0.389 nan 8.370 nan 0.000 0.478 172 N N -0.971 117.589 118.700 -0.234 0.000 2.268 172 N HA 0.072 4.812 4.740 0.001 0.000 0.204 172 N C -0.613 174.499 175.510 -0.664 0.000 1.124 172 N CA -0.119 52.657 53.050 -0.456 0.000 0.838 172 N CB 0.332 38.459 38.487 -0.599 0.000 0.994 172 N HN -0.021 nan 8.380 nan 0.000 0.489 173 F N -0.243 119.714 119.950 0.013 0.000 2.453 173 F HA 0.376 4.903 4.527 0.000 0.000 0.358 173 F C -1.896 173.912 175.800 0.013 0.000 1.129 173 F CA -2.437 55.569 58.000 0.011 0.000 1.200 173 F CB 1.642 40.654 39.000 0.020 0.000 1.431 173 F HN -0.124 nan 8.300 nan 0.000 0.503 174 P HA -0.164 nan 4.420 nan 0.000 0.215 174 P C 1.860 179.213 177.300 0.088 0.000 1.157 174 P CA 1.535 64.682 63.100 0.078 0.000 0.868 174 P CB 0.376 32.097 31.700 0.036 0.000 0.788 175 L N -1.768 119.509 121.223 0.090 0.000 2.093 175 L HA -0.125 4.215 4.340 0.001 0.000 0.208 175 L C 2.491 179.408 176.870 0.078 0.000 1.085 175 L CA 1.161 56.038 54.840 0.061 0.000 0.755 175 L CB -0.906 41.170 42.059 0.028 0.000 0.904 175 L HN -0.049 nan 8.230 nan 0.000 0.435 176 L N -0.892 120.386 121.223 0.092 0.000 2.093 176 L HA -0.147 4.193 4.340 0.001 0.000 0.208 176 L C 2.713 179.676 176.870 0.155 0.000 1.085 176 L CA 0.929 55.821 54.840 0.086 0.000 0.755 176 L CB -0.363 41.718 42.059 0.036 0.000 0.904 176 L HN 0.237 nan 8.230 nan 0.000 0.435 177 S N 0.253 116.039 115.700 0.144 0.000 2.356 177 S HA -0.160 4.311 4.470 0.001 0.000 0.223 177 S C 2.210 176.866 174.600 0.093 0.000 1.032 177 S CA 1.142 59.412 58.200 0.116 0.000 1.005 177 S CB -0.393 62.865 63.200 0.097 0.000 0.867 177 S HN 0.485 nan 8.310 nan 0.000 0.449 178 A N 0.819 123.691 122.820 0.086 0.000 1.933 178 A HA -0.097 4.224 4.320 0.001 0.000 0.218 178 A C 1.981 179.603 177.584 0.063 0.000 1.175 178 A CA 1.534 53.605 52.037 0.057 0.000 0.628 178 A CB -0.978 18.048 19.000 0.043 0.000 0.814 178 A HN 0.578 nan 8.150 nan 0.000 0.444 179 Y N 0.585 120.857 120.300 -0.047 0.000 2.145 179 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 179 Y C 2.285 178.147 175.900 -0.062 0.000 1.145 179 Y CA 2.065 60.117 58.100 -0.079 0.000 1.148 179 Y CB -0.343 38.070 38.460 -0.078 0.000 0.981 179 Y HN 0.060 nan 8.280 nan 0.000 0.507 180 V N 0.616 120.558 119.914 0.046 0.000 2.343 180 V HA -0.332 3.788 4.120 0.001 0.000 0.247 180 V C 2.696 178.744 176.094 -0.077 0.000 1.051 180 V CA 1.843 64.117 62.300 -0.043 0.000 1.036 180 V CB -1.578 30.280 31.823 0.057 0.000 0.654 180 V HN 0.593 nan 8.190 nan 0.000 0.451 181 A N -0.094 122.706 122.820 -0.033 0.000 1.902 181 A HA -0.260 4.060 4.320 0.001 0.000 0.217 181 A C 2.401 179.946 177.584 -0.065 0.000 1.181 181 A CA 2.118 54.136 52.037 -0.032 0.000 0.623 181 A CB -0.550 18.444 19.000 -0.009 0.000 0.818 181 A HN 0.495 nan 8.150 nan 0.000 0.443 182 R N -0.996 119.443 120.500 -0.101 0.000 2.073 182 R HA -0.084 4.257 4.340 0.001 0.000 0.234 182 R C 1.813 178.020 176.300 -0.155 0.000 1.134 182 R CA 1.597 57.621 56.100 -0.127 0.000 0.952 182 R CB -0.346 29.858 30.300 -0.161 0.000 0.850 182 R HN 0.392 nan 8.270 nan 0.000 0.433 183 L N 0.317 121.388 121.223 -0.253 0.000 2.156 183 L HA -0.005 4.336 4.340 0.001 0.000 0.208 183 L C 2.269 179.068 176.870 -0.117 0.000 1.095 183 L CA 1.355 56.060 54.840 -0.224 0.000 0.770 183 L CB -0.235 41.574 42.059 -0.417 0.000 0.914 183 L HN 0.097 nan 8.230 nan 0.000 0.439 184 S N -0.498 115.143 115.700 -0.098 0.000 2.423 184 S HA -0.097 4.374 4.470 0.001 0.000 0.231 184 S C 2.039 176.629 174.600 -0.017 0.000 1.014 184 S CA 0.965 59.142 58.200 -0.038 0.000 0.965 184 S CB -0.271 62.913 63.200 -0.027 0.000 0.785 184 S HN 0.479 nan 8.310 nan 0.000 0.495 185 A N 1.207 124.011 122.820 -0.027 0.000 2.169 185 A HA 0.129 4.449 4.320 0.001 0.000 0.212 185 A C 0.954 178.539 177.584 0.003 0.000 1.153 185 A CA 0.010 52.040 52.037 -0.010 0.000 0.756 185 A CB -0.142 18.847 19.000 -0.018 0.000 0.813 185 A HN 0.338 nan 8.150 nan 0.000 0.471 186 R N 0.365 120.868 120.500 0.005 0.000 2.502 186 R HA 0.078 4.418 4.340 0.001 0.000 0.292 186 R C -1.758 174.566 176.300 0.040 0.000 0.998 186 R CA -1.023 55.093 56.100 0.027 0.000 1.056 186 R CB 0.113 30.435 30.300 0.037 0.000 0.939 186 R HN 0.148 nan 8.270 nan 0.000 0.411 187 P HA -0.245 nan 4.420 nan 0.000 0.216 187 P C 0.403 177.739 177.300 0.060 0.000 1.157 187 P CA 1.610 64.736 63.100 0.043 0.000 0.880 187 P CB 0.236 31.959 31.700 0.039 0.000 0.791 188 K N -1.455 118.988 120.400 0.071 0.000 2.228 188 K HA 0.050 4.370 4.320 0.001 0.000 0.202 188 K C 2.055 178.732 176.600 0.127 0.000 1.051 188 K CA 0.690 57.033 56.287 0.094 0.000 0.960 188 K CB -0.284 32.265 32.500 0.082 0.000 0.743 188 K HN 0.163 nan 8.250 nan 0.000 0.458 189 I N 1.098 121.735 120.570 0.112 0.000 2.193 189 I HA -0.247 3.923 4.170 0.001 0.000 0.240 189 I C 2.453 178.646 176.117 0.126 0.000 1.084 189 I CA 1.043 62.426 61.300 0.139 0.000 1.365 189 I CB -0.131 37.928 38.000 0.098 0.000 1.064 189 I HN 0.086 nan 8.210 nan 0.000 0.410 190 K N 1.398 121.841 120.400 0.071 0.000 2.074 190 K HA -0.257 4.063 4.320 0.001 0.000 0.209 190 K C 2.136 178.761 176.600 0.041 0.000 1.048 190 K CA 1.835 58.147 56.287 0.042 0.000 0.926 190 K CB -0.144 32.374 32.500 0.030 0.000 0.713 190 K HN 0.325 nan 8.250 nan 0.000 0.444 191 A N 0.458 123.320 122.820 0.069 0.000 1.902 191 A HA -0.154 4.167 4.320 0.001 0.000 0.217 191 A C 1.987 179.618 177.584 0.078 0.000 1.181 191 A CA 1.341 53.418 52.037 0.067 0.000 0.623 191 A CB -0.755 18.295 19.000 0.083 0.000 0.818 191 A HN 0.532 nan 8.150 nan 0.000 0.443 192 F N 0.542 120.493 119.950 0.003 0.000 2.146 192 F HA -0.061 4.467 4.527 0.001 0.000 0.298 192 F C 1.809 177.553 175.800 -0.094 0.000 1.096 192 F CA 1.461 59.461 58.000 0.001 0.000 1.275 192 F CB -0.254 38.755 39.000 0.015 0.000 1.008 192 F HN 0.119 nan 8.300 nan 0.000 0.480 193 L N -0.680 120.383 121.223 -0.267 0.000 2.201 193 L HA -0.148 4.192 4.340 0.001 0.000 0.212 193 L C 2.026 178.787 176.870 -0.181 0.000 1.105 193 L CA 1.162 55.728 54.840 -0.457 0.000 0.775 193 L CB -0.633 41.314 42.059 -0.186 0.000 0.913 193 L HN 0.059 nan 8.230 nan 0.000 0.440 194 S N -0.839 114.801 115.700 -0.100 0.000 2.575 194 S HA 0.023 4.493 4.470 0.001 0.000 0.215 194 S C 0.915 175.487 174.600 -0.046 0.000 0.966 194 S CA -0.070 58.109 58.200 -0.034 0.000 0.911 194 S CB -0.012 63.180 63.200 -0.013 0.000 0.780 194 S HN 0.494 nan 8.310 nan 0.000 0.514 195 S N 2.702 118.337 115.700 -0.109 0.000 2.564 195 S HA 0.181 4.652 4.470 0.001 0.000 0.278 195 S C -1.411 173.153 174.600 -0.059 0.000 1.333 195 S CA -1.011 57.138 58.200 -0.085 0.000 1.048 195 S CB 0.822 63.949 63.200 -0.121 0.000 0.900 195 S HN 0.068 nan 8.310 nan 0.000 0.505 196 P HA -0.136 nan 4.420 nan 0.000 0.218 196 P C 0.950 178.233 177.300 -0.028 0.000 1.149 196 P CA 1.216 64.299 63.100 -0.028 0.000 0.817 196 P CB 0.069 31.758 31.700 -0.019 0.000 0.785 197 E N -0.831 119.358 120.200 -0.018 0.000 2.077 197 E HA -0.230 4.121 4.350 0.001 0.000 0.193 197 E C 2.252 178.855 176.600 0.006 0.000 0.989 197 E CA 1.136 57.545 56.400 0.014 0.000 0.800 197 E CB -0.681 29.050 29.700 0.053 0.000 0.746 197 E HN 0.427 nan 8.360 nan 0.000 0.452 198 H N 0.485 119.443 119.070 -0.187 0.000 2.333 198 H HA -0.041 4.515 4.556 0.001 0.000 0.302 198 H C 1.978 177.230 175.328 -0.126 0.000 1.075 198 H CA 1.416 57.317 56.048 -0.245 0.000 1.348 198 H CB -0.127 29.228 29.762 -0.679 0.000 1.393 198 H HN -0.071 nan 8.280 nan 0.000 0.509 199 V N 0.918 120.730 119.914 -0.171 0.000 2.490 199 V HA -0.241 3.879 4.120 0.001 0.000 0.250 199 V C 1.524 177.535 176.094 -0.139 0.000 1.061 199 V CA 2.262 64.467 62.300 -0.159 0.000 1.064 199 V CB -0.516 31.282 31.823 -0.042 0.000 0.670 199 V HN 0.573 nan 8.190 nan 0.000 0.461 200 N N -0.743 117.901 118.700 -0.094 0.000 2.463 200 N HA -0.008 4.732 4.740 0.001 0.000 0.181 200 N C 1.027 176.500 175.510 -0.062 0.000 1.078 200 N CA -0.146 52.867 53.050 -0.061 0.000 0.902 200 N CB 0.129 38.597 38.487 -0.032 0.000 0.970 200 N HN 0.322 nan 8.380 nan 0.000 0.451 201 R N 2.446 122.894 120.500 -0.087 0.000 2.298 201 R HA 0.165 4.505 4.340 0.001 0.000 0.310 201 R C -2.384 173.873 176.300 -0.072 0.000 1.068 201 R CA -1.666 54.404 56.100 -0.049 0.000 0.957 201 R CB 0.637 30.925 30.300 -0.019 0.000 1.003 201 R HN -0.028 nan 8.270 nan 0.000 0.454 202 P HA -0.049 nan 4.420 nan 0.000 0.269 202 P C 0.483 177.773 177.300 -0.016 0.000 1.209 202 P CA 0.185 63.260 63.100 -0.042 0.000 0.776 202 P CB 0.774 32.450 31.700 -0.041 0.000 0.876 203 I N 1.116 121.676 120.570 -0.017 0.000 2.252 203 I HA -0.201 3.969 4.170 0.001 0.000 0.245 203 I C 0.930 177.089 176.117 0.070 0.000 1.102 203 I CA 1.582 62.902 61.300 0.033 0.000 1.385 203 I CB -0.334 37.689 38.000 0.037 0.000 1.064 203 I HN 0.458 nan 8.210 nan 0.000 0.414 204 N N -1.016 117.689 118.700 0.008 0.000 2.469 204 N HA 0.345 5.086 4.740 0.001 0.000 0.286 204 N C 0.640 176.140 175.510 -0.017 0.000 1.275 204 N CA -0.120 52.934 53.050 0.006 0.000 0.790 204 N CB 1.343 39.708 38.487 -0.203 0.000 1.446 204 N HN -0.066 nan 8.380 nan 0.000 0.501 205 G N -0.598 108.247 108.800 0.074 0.000 2.572 205 G HA2 -0.171 3.790 3.960 0.001 0.000 0.216 205 G HA3 -0.171 3.790 3.960 0.001 0.000 0.216 205 G C 0.459 175.345 174.900 -0.024 0.000 1.133 205 G CA 0.393 45.507 45.100 0.023 0.000 0.791 205 G HN 0.803 nan 8.290 nan 0.000 0.538 206 N N -1.304 117.339 118.700 -0.095 0.000 2.238 206 N HA 0.309 5.050 4.740 0.001 0.000 0.222 206 N C 1.471 176.867 175.510 -0.190 0.000 1.133 206 N CA 0.402 53.371 53.050 -0.136 0.000 0.854 206 N CB 0.412 38.797 38.487 -0.170 0.000 1.041 206 N HN 0.169 nan 8.380 nan 0.000 0.510 207 G N 0.883 109.572 108.800 -0.185 0.000 2.245 207 G HA2 -0.351 3.609 3.960 0.001 0.000 0.264 207 G HA3 -0.351 3.609 3.960 0.001 0.000 0.264 207 G C -0.061 174.673 174.900 -0.276 0.000 0.985 207 G CA 0.351 45.339 45.100 -0.186 0.000 0.625 207 G HN 0.434 nan 8.290 nan 0.000 0.536 208 K N 1.023 121.172 120.400 -0.418 0.000 2.185 208 K HA 0.584 4.905 4.320 0.001 0.000 0.271 208 K C 0.654 176.964 176.600 -0.483 0.000 1.013 208 K CA 0.273 56.178 56.287 -0.638 0.000 0.943 208 K CB 0.691 32.604 32.500 -0.978 0.000 0.998 208 K HN 0.733 nan 8.250 nan 0.000 0.468 209 Q N 0.000 119.554 119.800 -0.410 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 209 Q CA 0.000 55.715 55.803 -0.147 0.000 1.022 209 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481