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 2xpa_1_A DATA FIRST_RESID 7 DATA SEQUENCE LPPGWEKAMS RSSGRVYYFN HITNASQWER PSGXXXXXXX XXXXEPARVR DATA SEQUENCE CSHLLVKHSQ SRRPSSWRQE KITRTKEEAL ELINGYIQKI KSGEEDFESL DATA SEQUENCE ASQFSDCSSA KARGDLGAFS RGQMQKPFED ASFALRTGEM SGPVFTDSGI DATA SEQUENCE HIILRTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.933 176.870 0.106 0.000 1.165 7 L CA 0.000 54.857 54.840 0.029 0.000 0.813 7 L CB 0.000 42.114 42.059 0.091 0.000 0.961 8 P HA 0.245 nan 4.420 nan 0.000 0.272 8 P C -2.649 174.817 177.300 0.278 0.000 1.254 8 P CA -1.121 62.091 63.100 0.186 0.000 0.795 8 P CB -0.578 31.215 31.700 0.156 0.000 1.022 9 P HA 0.089 nan 4.420 nan 0.000 0.256 9 P C 0.851 178.086 177.300 -0.109 0.000 1.173 9 P CA 1.680 64.803 63.100 0.040 0.000 0.768 9 P CB -0.382 31.325 31.700 0.012 0.000 0.758 10 G N 1.291 109.983 108.800 -0.180 0.000 2.176 10 G HA2 -0.206 3.757 3.960 0.004 0.000 0.232 10 G HA3 -0.206 3.757 3.960 0.004 0.000 0.232 10 G C -0.415 174.194 174.900 -0.484 0.000 0.986 10 G CA -0.785 43.955 45.100 -0.600 0.000 0.643 10 G HN 0.387 nan 8.290 nan 0.000 0.522 11 W N 1.926 123.174 121.300 -0.086 0.000 2.365 11 W HA 0.612 5.274 4.660 0.004 0.000 0.316 11 W C 0.629 177.212 176.519 0.106 0.000 1.164 11 W CA -0.084 57.261 57.345 0.000 0.000 1.204 11 W CB 0.850 30.317 29.460 0.012 0.000 1.213 11 W HN 0.399 nan 8.180 nan 0.000 0.539 12 E N 2.058 122.526 120.200 0.448 0.000 2.367 12 E HA 0.430 4.782 4.350 0.004 0.000 0.273 12 E C -1.428 175.325 176.600 0.255 0.000 0.903 12 E CA -1.203 55.388 56.400 0.318 0.000 0.764 12 E CB 1.893 31.749 29.700 0.260 0.000 1.252 12 E HN 0.326 nan 8.360 nan 0.000 0.446 13 K N 1.315 121.766 120.400 0.085 0.000 2.174 13 K HA 0.624 4.947 4.320 0.004 0.000 0.275 13 K C -1.246 175.180 176.600 -0.289 0.000 1.015 13 K CA -0.237 55.912 56.287 -0.230 0.000 0.933 13 K CB 1.293 33.690 32.500 -0.172 0.000 1.025 13 K HN 0.610 nan 8.250 nan 0.000 0.463 14 A N 3.796 126.284 122.820 -0.553 0.000 2.569 14 A HA 0.541 4.864 4.320 0.004 0.000 0.290 14 A C -1.522 175.825 177.584 -0.395 0.000 1.136 14 A CA -0.953 50.783 52.037 -0.502 0.000 0.710 14 A CB 1.493 20.040 19.000 -0.755 0.000 1.303 14 A HN 0.790 nan 8.150 nan 0.000 0.413 15 M N 1.422 120.955 119.600 -0.113 0.000 2.336 15 M HA 0.476 4.959 4.480 0.004 0.000 0.342 15 M C 0.352 176.843 176.300 0.317 0.000 1.128 15 M CA -0.327 55.027 55.300 0.090 0.000 1.016 15 M CB 1.485 34.119 32.600 0.057 0.000 1.665 15 M HN 0.913 nan 8.290 nan 0.000 0.445 16 S N 3.056 119.018 115.700 0.436 0.000 2.549 16 S HA 0.176 4.648 4.470 0.004 0.000 0.283 16 S C 1.116 175.825 174.600 0.182 0.000 1.320 16 S CA -0.330 58.071 58.200 0.336 0.000 1.058 16 S CB 0.821 64.271 63.200 0.417 0.000 0.882 16 S HN 0.898 nan 8.310 nan 0.000 0.498 17 R N 2.923 123.484 120.500 0.102 0.000 2.096 17 R HA 0.010 4.352 4.340 0.004 0.000 0.235 17 R C 2.332 178.669 176.300 0.060 0.000 1.127 17 R CA 1.818 57.955 56.100 0.062 0.000 0.968 17 R CB -1.362 28.952 30.300 0.023 0.000 0.861 17 R HN 0.742 nan 8.270 nan 0.000 0.440 18 S N -0.360 115.384 115.700 0.073 0.000 2.421 18 S HA 0.040 4.513 4.470 0.004 0.000 0.224 18 S C 1.842 176.482 174.600 0.066 0.000 1.035 18 S CA 0.973 59.211 58.200 0.063 0.000 0.953 18 S CB 0.254 63.492 63.200 0.064 0.000 0.810 18 S HN 0.270 nan 8.310 nan 0.000 0.497 19 S N 0.069 115.831 115.700 0.103 0.000 2.468 19 S HA 0.366 4.839 4.470 0.004 0.000 0.226 19 S C 1.763 176.404 174.600 0.069 0.000 1.051 19 S CA 0.518 58.759 58.200 0.069 0.000 0.943 19 S CB -0.064 63.178 63.200 0.069 0.000 0.810 19 S HN 0.672 nan 8.310 nan 0.000 0.509 20 G N 1.818 110.684 108.800 0.111 0.000 2.184 20 G HA2 -0.323 3.639 3.960 0.004 0.000 0.264 20 G HA3 -0.323 3.639 3.960 0.004 0.000 0.264 20 G C 0.210 175.186 174.900 0.127 0.000 0.975 20 G CA 0.345 45.505 45.100 0.101 0.000 0.642 20 G HN 0.475 nan 8.290 nan 0.000 0.536 21 R N 0.134 120.738 120.500 0.173 0.000 2.543 21 R HA 0.475 4.817 4.340 0.004 0.000 0.277 21 R C 0.912 177.432 176.300 0.367 0.000 1.074 21 R CA -0.314 55.911 56.100 0.209 0.000 1.076 21 R CB 0.619 30.967 30.300 0.081 0.000 0.993 21 R HN 0.083 nan 8.270 nan 0.000 0.459 22 V N 5.548 125.606 119.914 0.241 0.000 2.763 22 V HA 0.055 4.178 4.120 0.004 0.000 0.306 22 V C -0.228 176.033 176.094 0.279 0.000 1.059 22 V CA 0.687 63.062 62.300 0.125 0.000 1.138 22 V CB 0.071 31.886 31.823 -0.013 0.000 0.940 22 V HN 0.793 nan 8.190 nan 0.000 0.489 23 Y N 3.076 123.283 120.300 -0.156 0.000 2.728 23 Y HA 0.782 5.335 4.550 0.005 0.000 0.330 23 Y C -1.767 173.875 175.900 -0.429 0.000 1.234 23 Y CA -1.831 56.165 58.100 -0.173 0.000 1.070 23 Y CB 1.509 39.763 38.460 -0.344 0.000 1.300 23 Y HN 0.390 nan 8.280 nan 0.000 0.467 24 Y N 1.257 121.632 120.300 0.125 0.000 2.425 24 Y HA 0.588 5.140 4.550 0.004 0.000 0.344 24 Y C -1.306 174.923 175.900 0.548 0.000 0.969 24 Y CA -1.136 57.083 58.100 0.197 0.000 1.052 24 Y CB 2.127 40.638 38.460 0.085 0.000 1.215 24 Y HN 0.644 nan 8.280 nan 0.000 0.451 25 F N 3.729 123.927 119.950 0.413 0.000 2.540 25 F HA 0.511 5.041 4.527 0.004 0.000 0.317 25 F C -1.127 174.650 175.800 -0.039 0.000 1.104 25 F CA -1.002 57.131 58.000 0.221 0.000 0.913 25 F CB 1.387 40.449 39.000 0.104 0.000 1.170 25 F HN 0.485 nan 8.300 nan 0.000 0.450 26 N N 4.521 122.424 118.700 -1.328 0.000 2.446 26 N HA 0.123 4.865 4.740 0.004 0.000 0.265 26 N C 0.536 175.161 175.510 -1.474 0.000 0.975 26 N CA -0.263 51.869 53.050 -1.530 0.000 0.928 26 N CB 0.644 37.910 38.487 -2.036 0.000 1.160 26 N HN 0.913 nan 8.380 nan 0.000 0.495 27 H N 3.387 121.921 119.070 -0.893 0.000 2.547 27 H HA 0.139 4.697 4.556 0.004 0.000 0.266 27 H C 0.917 176.057 175.328 -0.313 0.000 0.988 27 H CA 0.191 55.925 56.048 -0.523 0.000 1.147 27 H CB 0.574 30.293 29.762 -0.072 0.000 1.365 27 H HN 0.481 nan 8.280 nan 0.000 0.589 28 I N 1.529 121.712 120.570 -0.645 0.000 2.628 28 I HA -0.118 4.054 4.170 0.004 0.000 0.255 28 I C 2.228 178.170 176.117 -0.292 0.000 1.119 28 I CA 1.393 62.472 61.300 -0.368 0.000 1.448 28 I CB 0.088 37.862 38.000 -0.375 0.000 1.133 28 I HN 0.260 nan 8.210 nan 0.000 0.438 29 T N -3.560 110.744 114.554 -0.415 0.000 3.040 29 T HA 0.197 4.549 4.350 0.004 0.000 0.250 29 T C 0.749 175.303 174.700 -0.244 0.000 1.058 29 T CA 0.123 62.043 62.100 -0.300 0.000 0.988 29 T CB -0.372 68.302 68.868 -0.324 0.000 0.993 29 T HN 0.352 nan 8.240 nan 0.000 0.519 30 N N 0.797 119.286 118.700 -0.352 0.000 2.778 30 N HA -0.170 4.573 4.740 0.004 0.000 0.249 30 N C 0.196 175.625 175.510 -0.134 0.000 1.069 30 N CA 0.111 53.039 53.050 -0.202 0.000 0.831 30 N CB -1.398 37.150 38.487 0.103 0.000 1.142 30 N HN 0.799 nan 8.380 nan 0.000 0.573 31 A N 0.666 123.312 122.820 -0.290 0.000 2.386 31 A HA 0.597 4.919 4.320 0.004 0.000 0.248 31 A C 0.572 178.181 177.584 0.040 0.000 1.082 31 A CA 0.541 52.523 52.037 -0.092 0.000 0.789 31 A CB 0.531 19.492 19.000 -0.064 0.000 1.025 31 A HN 0.414 nan 8.150 nan 0.000 0.490 32 S N 0.808 116.643 115.700 0.225 0.000 2.548 32 S HA 0.680 5.152 4.470 0.004 0.000 0.276 32 S C -0.939 173.790 174.600 0.215 0.000 1.129 32 S CA -0.775 57.637 58.200 0.354 0.000 0.931 32 S CB 1.459 64.856 63.200 0.328 0.000 1.068 32 S HN 1.079 nan 8.310 nan 0.000 0.480 33 Q N 0.873 120.831 119.800 0.263 0.000 2.418 33 Q HA 0.470 4.813 4.340 0.004 0.000 0.282 33 Q C -0.873 175.179 176.000 0.087 0.000 1.044 33 Q CA -1.169 54.694 55.803 0.100 0.000 0.813 33 Q CB 0.679 29.519 28.738 0.171 0.000 1.428 33 Q HN 0.682 nan 8.270 nan 0.000 0.402 34 W N 0.866 122.319 121.300 0.255 0.000 2.409 34 W HA 0.004 4.666 4.660 0.004 0.000 0.299 34 W C 0.119 176.816 176.519 0.298 0.000 1.203 34 W CA 0.441 57.948 57.345 0.270 0.000 1.298 34 W CB 0.231 29.787 29.460 0.160 0.000 1.127 34 W HN 0.607 nan 8.180 nan 0.000 0.528 35 E N 1.099 121.510 120.200 0.353 0.000 2.392 35 E HA 0.044 4.397 4.350 0.004 0.000 0.264 35 E C 0.208 176.705 176.600 -0.173 0.000 1.024 35 E CA -0.339 56.139 56.400 0.129 0.000 0.903 35 E CB 0.298 30.023 29.700 0.041 0.000 0.963 35 E HN -0.047 nan 8.360 nan 0.000 0.432 36 R N 4.056 124.296 120.500 -0.432 0.000 2.522 36 R HA 0.079 4.422 4.340 0.004 0.000 0.284 36 R C -1.980 173.856 176.300 -0.774 0.000 1.032 36 R CA -1.299 54.122 56.100 -1.132 0.000 1.049 36 R CB 0.211 29.999 30.300 -0.853 0.000 0.956 36 R HN 0.346 nan 8.270 nan 0.000 0.422 37 P HA 0.003 nan 4.420 nan 0.000 0.276 37 P C -0.540 176.461 177.300 -0.499 0.000 1.253 37 P CA -0.024 62.598 63.100 -0.796 0.000 0.766 37 P CB 1.889 32.752 31.700 -1.395 0.000 0.845 38 S N 2.825 118.333 115.700 -0.320 0.000 2.370 38 S HA 0.192 4.664 4.470 0.004 0.000 0.214 38 S C 1.161 175.671 174.600 -0.150 0.000 1.033 38 S CA 0.782 58.858 58.200 -0.207 0.000 0.941 38 S CB -0.782 62.328 63.200 -0.151 0.000 0.886 38 S HN 0.528 nan 8.310 nan 0.000 0.521 52 P HA 0.315 nan 4.420 nan 0.000 0.274 52 P C 0.176 177.591 177.300 0.192 0.000 1.246 52 P CA -0.200 62.963 63.100 0.104 0.000 0.795 52 P CB 1.192 32.916 31.700 0.039 0.000 1.006 53 A N 1.837 124.730 122.820 0.121 0.000 1.968 53 A HA -0.008 4.314 4.320 0.004 0.000 0.217 53 A C 1.053 178.768 177.584 0.218 0.000 1.169 53 A CA 0.934 53.044 52.037 0.121 0.000 0.638 53 A CB -0.192 18.841 19.000 0.055 0.000 0.812 53 A HN 0.623 nan 8.150 nan 0.000 0.446 54 R N -1.430 119.157 120.500 0.145 0.000 2.725 54 R HA 0.527 4.870 4.340 0.004 0.000 0.277 54 R C -1.325 174.819 176.300 -0.260 0.000 0.987 54 R CA -0.377 55.733 56.100 0.017 0.000 0.901 54 R CB 2.535 32.816 30.300 -0.032 0.000 1.207 54 R HN 0.216 nan 8.270 nan 0.000 0.463 55 V N -1.186 118.325 119.914 -0.672 0.000 3.074 55 V HA 0.689 4.811 4.120 0.004 0.000 0.314 55 V C -0.684 174.969 176.094 -0.735 0.000 1.117 55 V CA -1.127 60.724 62.300 -0.749 0.000 1.014 55 V CB 2.154 33.368 31.823 -1.014 0.000 1.057 55 V HN 0.753 nan 8.190 nan 0.000 0.438 56 R N 0.903 121.141 120.500 -0.437 0.000 2.494 56 R HA 0.799 5.141 4.340 0.004 0.000 0.305 56 R C -1.568 174.643 176.300 -0.148 0.000 0.959 56 R CA -0.201 55.745 56.100 -0.256 0.000 0.864 56 R CB 1.537 31.761 30.300 -0.127 0.000 1.159 56 R HN 0.993 nan 8.270 nan 0.000 0.446 57 C N 1.555 120.895 119.300 0.066 0.000 2.802 57 C HA 0.612 5.074 4.460 0.004 0.000 0.307 57 C C -0.435 174.670 174.990 0.190 0.000 1.222 57 C CA -0.544 58.552 59.018 0.130 0.000 1.580 57 C CB 2.390 30.306 27.740 0.292 0.000 2.119 57 C HN 0.875 nan 8.230 nan 0.000 0.479 58 S N -0.260 115.507 115.700 0.111 0.000 2.664 58 S HA 0.799 5.272 4.470 0.004 0.000 0.304 58 S C -0.828 174.035 174.600 0.440 0.000 1.099 58 S CA -0.545 57.810 58.200 0.258 0.000 1.003 58 S CB 1.256 64.590 63.200 0.223 0.000 1.092 58 S HN 0.990 nan 8.310 nan 0.000 0.525 59 H N -1.067 118.296 119.070 0.489 0.000 3.008 59 H HA 0.779 5.338 4.556 0.005 0.000 0.354 59 H C -1.636 174.005 175.328 0.521 0.000 1.252 59 H CA -1.212 55.203 56.048 0.610 0.000 1.117 59 H CB 1.042 31.196 29.762 0.653 0.000 1.857 59 H HN 0.519 nan 8.280 nan 0.000 0.547 60 L N 2.597 123.945 121.223 0.209 0.000 2.381 60 L HA 0.478 4.821 4.340 0.004 0.000 0.274 60 L C -1.802 174.991 176.870 -0.127 0.000 0.988 60 L CA -1.268 53.491 54.840 -0.136 0.000 0.824 60 L CB 1.680 43.610 42.059 -0.215 0.000 1.263 60 L HN 0.660 nan 8.230 nan 0.000 0.410 61 L N 5.995 127.060 121.223 -0.263 0.000 2.313 61 L HA 0.620 4.962 4.340 0.004 0.000 0.283 61 L C -1.253 175.527 176.870 -0.149 0.000 1.013 61 L CA -0.267 54.409 54.840 -0.272 0.000 0.816 61 L CB 1.925 43.789 42.059 -0.325 0.000 1.236 61 L HN 0.341 nan 8.230 nan 0.000 0.419 62 V N 5.691 125.531 119.914 -0.123 0.000 2.334 62 V HA 0.450 4.573 4.120 0.004 0.000 0.281 62 V C 0.239 176.271 176.094 -0.104 0.000 1.016 62 V CA -0.788 61.475 62.300 -0.062 0.000 0.832 62 V CB 1.122 32.952 31.823 0.011 0.000 0.999 62 V HN 0.735 nan 8.190 nan 0.000 0.439 63 K N 3.236 123.559 120.400 -0.127 0.000 2.102 63 K HA 0.620 4.943 4.320 0.004 0.000 0.244 63 K C -0.467 176.049 176.600 -0.140 0.000 1.021 63 K CA -0.553 55.608 56.287 -0.209 0.000 0.913 63 K CB 0.970 33.358 32.500 -0.186 0.000 1.062 63 K HN 0.972 nan 8.250 nan 0.000 0.485 64 H N -3.285 115.769 119.070 -0.027 0.000 2.943 64 H HA 0.175 4.733 4.556 0.004 0.000 0.323 64 H C 0.608 175.932 175.328 -0.006 0.000 1.296 64 H CA -0.651 55.387 56.048 -0.016 0.000 1.155 64 H CB 0.596 30.359 29.762 0.001 0.000 1.882 64 H HN 0.476 nan 8.280 nan 0.000 0.553 65 S N -1.084 114.731 115.700 0.192 0.000 2.419 65 S HA -0.224 4.248 4.470 0.004 0.000 0.235 65 S C 1.163 175.849 174.600 0.143 0.000 1.019 65 S CA 1.611 59.879 58.200 0.112 0.000 0.982 65 S CB -0.459 62.791 63.200 0.084 0.000 0.789 65 S HN 0.697 nan 8.310 nan 0.000 0.490 66 Q N 0.950 120.963 119.800 0.355 0.000 2.319 66 Q HA 0.288 4.631 4.340 0.004 0.000 0.202 66 Q C -0.073 176.013 176.000 0.144 0.000 0.896 66 Q CA -0.249 55.716 55.803 0.270 0.000 0.942 66 Q CB 0.365 29.281 28.738 0.297 0.000 1.083 66 Q HN 0.480 nan 8.270 nan 0.000 0.510 67 S N 0.632 116.236 115.700 -0.159 0.000 2.559 67 S HA -0.045 4.428 4.470 0.004 0.000 0.282 67 S C 1.023 175.586 174.600 -0.061 0.000 1.336 67 S CA -0.105 57.961 58.200 -0.225 0.000 1.037 67 S CB 0.835 63.828 63.200 -0.346 0.000 0.853 67 S HN 0.339 nan 8.310 nan 0.000 0.523 68 R N 1.164 121.645 120.500 -0.031 0.000 2.103 68 R HA -0.054 4.289 4.340 0.004 0.000 0.242 68 R C 1.077 177.369 176.300 -0.013 0.000 1.142 68 R CA 1.460 57.558 56.100 -0.004 0.000 0.960 68 R CB 0.082 30.386 30.300 0.008 0.000 0.858 68 R HN 0.516 nan 8.270 nan 0.000 0.439 69 R N 0.483 120.966 120.500 -0.028 0.000 2.415 69 R HA 0.240 4.582 4.340 0.004 0.000 0.292 69 R C -2.413 173.861 176.300 -0.043 0.000 1.295 69 R CA -1.927 54.159 56.100 -0.024 0.000 1.137 69 R CB 1.401 31.693 30.300 -0.013 0.000 1.135 69 R HN 0.009 nan 8.270 nan 0.000 0.560 70 P HA 0.077 nan 4.420 nan 0.000 0.226 70 P C -1.014 176.256 177.300 -0.049 0.000 1.783 70 P CA 0.230 63.296 63.100 -0.057 0.000 0.980 70 P CB 0.450 32.130 31.700 -0.034 0.000 1.967 71 S N 0.176 115.845 115.700 -0.052 0.000 2.537 71 S HA 0.673 5.146 4.470 0.004 0.000 0.271 71 S C -0.932 173.638 174.600 -0.050 0.000 1.148 71 S CA -0.268 57.905 58.200 -0.044 0.000 0.868 71 S CB 1.178 64.366 63.200 -0.020 0.000 1.115 71 S HN 0.307 nan 8.310 nan 0.000 0.461 72 S N 3.485 119.142 115.700 -0.072 0.000 2.688 72 S HA 0.502 4.974 4.470 0.004 0.000 0.275 72 S C 0.901 175.470 174.600 -0.051 0.000 1.175 72 S CA -0.543 57.615 58.200 -0.069 0.000 0.818 72 S CB 0.160 63.238 63.200 -0.204 0.000 1.157 72 S HN 1.200 nan 8.310 nan 0.000 0.482 73 W N 1.322 122.612 121.300 -0.016 0.000 2.364 73 W HA -0.072 4.590 4.660 0.003 0.000 0.281 73 W C 1.232 177.744 176.519 -0.012 0.000 1.219 73 W CA 1.181 58.517 57.345 -0.016 0.000 1.220 73 W CB -0.966 28.482 29.460 -0.021 0.000 1.127 73 W HN 0.708 nan 8.180 nan 0.000 0.556 74 R N 0.567 120.526 120.500 -0.903 0.000 2.119 74 R HA 0.076 4.418 4.340 0.004 0.000 0.222 74 R C 0.794 176.897 176.300 -0.329 0.000 1.088 74 R CA 0.849 56.474 56.100 -0.792 0.000 0.984 74 R CB -0.194 29.535 30.300 -0.951 0.000 0.884 74 R HN 0.197 nan 8.270 nan 0.000 0.447 75 Q N 0.081 119.733 119.800 -0.245 0.000 2.263 75 Q HA 0.051 4.393 4.340 0.004 0.000 0.262 75 Q C -0.456 175.491 176.000 -0.089 0.000 0.984 75 Q CA -0.167 55.554 55.803 -0.137 0.000 0.813 75 Q CB 2.475 31.131 28.738 -0.136 0.000 1.299 75 Q HN 0.049 nan 8.270 nan 0.000 0.428 76 E N 2.998 123.167 120.200 -0.051 0.000 2.077 76 E HA -0.118 4.235 4.350 0.004 0.000 0.193 76 E C -0.162 176.420 176.600 -0.030 0.000 0.989 76 E CA 1.119 57.502 56.400 -0.029 0.000 0.800 76 E CB 0.443 30.135 29.700 -0.014 0.000 0.746 76 E HN 0.212 nan 8.360 nan 0.000 0.452 77 K N 0.969 121.349 120.400 -0.033 0.000 2.425 77 K HA 0.284 4.607 4.320 0.004 0.000 0.259 77 K C -1.193 175.385 176.600 -0.036 0.000 0.978 77 K CA -0.423 55.847 56.287 -0.028 0.000 0.883 77 K CB 0.845 33.334 32.500 -0.018 0.000 1.110 77 K HN 0.061 nan 8.250 nan 0.000 0.436 78 I N 4.106 124.651 120.570 -0.041 0.000 2.352 78 I HA 0.032 4.205 4.170 0.004 0.000 0.290 78 I C 1.325 177.431 176.117 -0.018 0.000 1.036 78 I CA 0.052 61.326 61.300 -0.043 0.000 1.336 78 I CB 1.391 39.353 38.000 -0.063 0.000 1.407 78 I HN 0.721 nan 8.210 nan 0.000 0.497 79 T N 2.164 116.711 114.554 -0.012 0.000 2.975 79 T HA 0.119 4.472 4.350 0.004 0.000 0.257 79 T C 0.809 175.517 174.700 0.013 0.000 1.003 79 T CA -0.582 61.519 62.100 0.003 0.000 0.932 79 T CB 0.040 68.904 68.868 -0.005 0.000 1.087 79 T HN 0.606 nan 8.240 nan 0.000 0.512 80 R N 2.454 122.961 120.500 0.011 0.000 2.756 80 R HA 0.310 4.653 4.340 0.004 0.000 0.264 80 R C 0.205 176.536 176.300 0.051 0.000 1.026 80 R CA 0.055 56.165 56.100 0.017 0.000 1.121 80 R CB -0.453 29.849 30.300 0.004 0.000 0.999 80 R HN 0.255 nan 8.270 nan 0.000 0.449 81 T N -1.115 113.454 114.554 0.024 0.000 2.868 81 T HA 0.088 4.441 4.350 0.004 0.000 0.292 81 T C 1.088 175.778 174.700 -0.017 0.000 1.028 81 T CA -0.705 61.401 62.100 0.010 0.000 1.059 81 T CB 1.433 70.290 68.868 -0.017 0.000 0.991 81 T HN 0.802 nan 8.240 nan 0.000 0.531 82 K N 0.535 120.832 120.400 -0.172 0.000 2.089 82 K HA -0.272 4.051 4.320 0.004 0.000 0.210 82 K C 2.153 178.687 176.600 -0.109 0.000 1.048 82 K CA 2.212 58.271 56.287 -0.381 0.000 0.926 82 K CB -0.227 31.933 32.500 -0.566 0.000 0.714 82 K HN 0.898 nan 8.250 nan 0.000 0.448 83 E N 0.345 120.508 120.200 -0.063 0.000 2.110 83 E HA -0.206 4.147 4.350 0.004 0.000 0.193 83 E C 1.544 178.127 176.600 -0.028 0.000 0.988 83 E CA 1.327 57.712 56.400 -0.024 0.000 0.804 83 E CB 0.115 29.800 29.700 -0.025 0.000 0.745 83 E HN 0.407 nan 8.360 nan 0.000 0.458 84 E N -0.073 120.107 120.200 -0.033 0.000 2.152 84 E HA -0.100 4.252 4.350 0.004 0.000 0.192 84 E C 1.981 178.548 176.600 -0.055 0.000 0.983 84 E CA 0.683 57.056 56.400 -0.045 0.000 0.818 84 E CB -0.023 29.655 29.700 -0.037 0.000 0.758 84 E HN 0.357 nan 8.360 nan 0.000 0.467 85 A N 1.211 124.017 122.820 -0.023 0.000 1.902 85 A HA -0.172 4.151 4.320 0.004 0.000 0.217 85 A C 2.146 179.695 177.584 -0.058 0.000 1.181 85 A CA 1.000 53.027 52.037 -0.017 0.000 0.623 85 A CB -0.502 18.551 19.000 0.089 0.000 0.818 85 A HN 0.237 nan 8.150 nan 0.000 0.443 86 L N 0.079 121.281 121.223 -0.034 0.000 2.046 86 L HA -0.147 4.196 4.340 0.004 0.000 0.208 86 L C 2.129 178.961 176.870 -0.065 0.000 1.077 86 L CA 2.447 57.270 54.840 -0.029 0.000 0.747 86 L CB -0.720 41.383 42.059 0.074 0.000 0.896 86 L HN 0.526 nan 8.230 nan 0.000 0.432 87 E N -0.557 119.597 120.200 -0.076 0.000 2.058 87 E HA -0.261 4.092 4.350 0.004 0.000 0.194 87 E C 2.232 178.705 176.600 -0.212 0.000 0.997 87 E CA 1.869 58.201 56.400 -0.114 0.000 0.801 87 E CB -0.315 29.325 29.700 -0.099 0.000 0.746 87 E HN 0.503 nan 8.360 nan 0.000 0.450 88 L N 0.703 121.762 121.223 -0.273 0.000 1.989 88 L HA -0.244 4.098 4.340 0.004 0.000 0.211 88 L C 2.451 178.897 176.870 -0.708 0.000 1.071 88 L CA 0.805 55.325 54.840 -0.534 0.000 0.749 88 L CB -0.438 41.370 42.059 -0.418 0.000 0.890 88 L HN 0.243 nan 8.230 nan 0.000 0.431 89 I N 0.191 120.573 120.570 -0.313 0.000 2.151 89 I HA -0.321 3.852 4.170 0.004 0.000 0.243 89 I C 2.263 178.322 176.117 -0.097 0.000 1.080 89 I CA 1.641 62.873 61.300 -0.112 0.000 1.339 89 I CB -1.159 36.813 38.000 -0.047 0.000 1.039 89 I HN 0.421 nan 8.210 nan 0.000 0.409 90 N N 1.069 119.701 118.700 -0.114 0.000 2.188 90 N HA -0.107 4.635 4.740 0.004 0.000 0.184 90 N C 1.952 177.416 175.510 -0.077 0.000 1.018 90 N CA 1.505 54.521 53.050 -0.056 0.000 0.858 90 N CB -0.644 37.817 38.487 -0.044 0.000 0.989 90 N HN 0.419 nan 8.380 nan 0.000 0.426 91 G N -0.325 108.362 108.800 -0.188 0.000 2.422 91 G HA2 -0.218 3.744 3.960 0.004 0.000 0.218 91 G HA3 -0.218 3.744 3.960 0.004 0.000 0.218 91 G C 1.368 176.229 174.900 -0.064 0.000 1.146 91 G CA 0.424 45.421 45.100 -0.171 0.000 0.769 91 G HN 0.390 nan 8.290 nan 0.000 0.547 92 Y N 0.201 120.481 120.300 -0.032 0.000 2.242 92 Y HA 0.032 4.584 4.550 0.003 0.000 0.291 92 Y C 2.768 178.685 175.900 0.029 0.000 1.137 92 Y CA 0.135 58.227 58.100 -0.012 0.000 1.181 92 Y CB -0.082 38.363 38.460 -0.026 0.000 0.989 92 Y HN 0.101 nan 8.280 nan 0.000 0.527 93 I N 0.217 120.899 120.570 0.186 0.000 2.226 93 I HA -0.358 3.815 4.170 0.004 0.000 0.245 93 I C 2.300 178.490 176.117 0.120 0.000 1.100 93 I CA 1.466 62.856 61.300 0.152 0.000 1.374 93 I CB -0.399 37.670 38.000 0.114 0.000 1.057 93 I HN 0.364 nan 8.210 nan 0.000 0.413 94 Q N 0.546 120.398 119.800 0.087 0.000 2.050 94 Q HA -0.250 4.092 4.340 0.004 0.000 0.202 94 Q C 2.233 178.286 176.000 0.088 0.000 0.980 94 Q CA 1.551 57.398 55.803 0.074 0.000 0.840 94 Q CB -0.130 28.634 28.738 0.043 0.000 0.898 94 Q HN 0.457 nan 8.270 nan 0.000 0.424 95 K N 0.316 120.777 120.400 0.102 0.000 2.097 95 K HA -0.099 4.224 4.320 0.004 0.000 0.205 95 K C 1.968 178.636 176.600 0.113 0.000 1.050 95 K CA 0.961 57.312 56.287 0.107 0.000 0.938 95 K CB -0.008 32.570 32.500 0.131 0.000 0.718 95 K HN 0.176 nan 8.250 nan 0.000 0.442 96 I N 0.978 121.628 120.570 0.134 0.000 2.286 96 I HA -0.246 3.927 4.170 0.004 0.000 0.245 96 I C 2.064 178.255 176.117 0.124 0.000 1.104 96 I CA 1.211 62.596 61.300 0.141 0.000 1.397 96 I CB -0.071 38.044 38.000 0.191 0.000 1.072 96 I HN 0.057 nan 8.210 nan 0.000 0.417 97 K N 0.517 120.988 120.400 0.118 0.000 2.148 97 K HA -0.118 4.204 4.320 0.004 0.000 0.204 97 K C 2.232 178.888 176.600 0.095 0.000 1.050 97 K CA 1.699 58.049 56.287 0.106 0.000 0.942 97 K CB -0.130 32.432 32.500 0.103 0.000 0.724 97 K HN 0.385 nan 8.250 nan 0.000 0.446 98 S N -0.653 115.100 115.700 0.088 0.000 2.489 98 S HA 0.027 4.499 4.470 0.004 0.000 0.228 98 S C 1.475 176.117 174.600 0.071 0.000 0.995 98 S CA 0.709 58.955 58.200 0.077 0.000 0.934 98 S CB 0.139 63.380 63.200 0.069 0.000 0.771 98 S HN 0.421 nan 8.310 nan 0.000 0.522 99 G N 1.358 110.204 108.800 0.077 0.000 2.143 99 G HA2 -0.339 3.624 3.960 0.004 0.000 0.249 99 G HA3 -0.339 3.624 3.960 0.004 0.000 0.249 99 G C 0.509 175.448 174.900 0.064 0.000 0.981 99 G CA 0.581 45.723 45.100 0.070 0.000 0.665 99 G HN 0.655 nan 8.290 nan 0.000 0.528 100 E N -0.174 120.067 120.200 0.067 0.000 2.152 100 E HA -0.006 4.347 4.350 0.004 0.000 0.192 100 E C 0.636 177.276 176.600 0.066 0.000 0.983 100 E CA 1.121 57.559 56.400 0.062 0.000 0.818 100 E CB 0.047 29.785 29.700 0.063 0.000 0.758 100 E HN 0.551 nan 8.360 nan 0.000 0.467 101 E N 1.197 121.443 120.200 0.077 0.000 2.369 101 E HA 0.187 4.539 4.350 0.004 0.000 0.270 101 E C -1.288 175.358 176.600 0.076 0.000 0.909 101 E CA -0.668 55.775 56.400 0.072 0.000 0.775 101 E CB 1.776 31.525 29.700 0.082 0.000 1.270 101 E HN 0.196 nan 8.360 nan 0.000 0.445 102 D N -0.507 119.932 120.400 0.065 0.000 2.277 102 D HA 0.145 4.788 4.640 0.004 0.000 0.250 102 D C 0.786 177.140 176.300 0.090 0.000 1.032 102 D CA -0.714 53.344 54.000 0.097 0.000 0.947 102 D CB 0.852 41.709 40.800 0.096 0.000 1.159 102 D HN 0.336 nan 8.370 nan 0.000 0.460 103 F N 0.737 120.707 119.950 0.034 0.000 2.087 103 F HA -0.253 4.277 4.527 0.005 0.000 0.299 103 F C 1.847 177.653 175.800 0.010 0.000 1.100 103 F CA 1.926 59.944 58.000 0.031 0.000 1.226 103 F CB -0.032 38.993 39.000 0.042 0.000 0.983 103 F HN 0.390 nan 8.300 nan 0.000 0.479 104 E N -0.352 119.959 120.200 0.184 0.000 2.110 104 E HA -0.193 4.159 4.350 0.004 0.000 0.193 104 E C 2.436 178.997 176.600 -0.065 0.000 0.988 104 E CA 1.370 57.828 56.400 0.097 0.000 0.804 104 E CB -0.551 29.226 29.700 0.129 0.000 0.745 104 E HN 0.385 nan 8.360 nan 0.000 0.458 105 S N -0.152 115.509 115.700 -0.066 0.000 2.371 105 S HA -0.058 4.414 4.470 0.004 0.000 0.224 105 S C 1.836 176.319 174.600 -0.195 0.000 1.029 105 S CA 0.711 58.850 58.200 -0.102 0.000 0.978 105 S CB -0.154 63.015 63.200 -0.052 0.000 0.833 105 S HN 0.193 nan 8.310 nan 0.000 0.466 106 L N 1.016 122.105 121.223 -0.222 0.000 2.093 106 L HA 0.027 4.370 4.340 0.004 0.000 0.208 106 L C 3.014 179.656 176.870 -0.380 0.000 1.085 106 L CA 1.073 55.746 54.840 -0.277 0.000 0.755 106 L CB -0.747 41.114 42.059 -0.329 0.000 0.904 106 L HN 0.433 nan 8.230 nan 0.000 0.435 107 A N -0.283 122.262 122.820 -0.458 0.000 1.898 107 A HA -0.165 4.157 4.320 0.004 0.000 0.216 107 A C 2.516 179.996 177.584 -0.174 0.000 1.181 107 A CA 1.907 53.723 52.037 -0.369 0.000 0.620 107 A CB -0.567 18.194 19.000 -0.398 0.000 0.819 107 A HN 0.358 nan 8.150 nan 0.000 0.442 108 S N -0.025 115.572 115.700 -0.172 0.000 2.370 108 S HA -0.235 4.237 4.470 0.004 0.000 0.226 108 S C 2.097 176.626 174.600 -0.119 0.000 1.033 108 S CA 1.766 59.883 58.200 -0.138 0.000 1.011 108 S CB -0.339 62.775 63.200 -0.143 0.000 0.852 108 S HN 0.723 nan 8.310 nan 0.000 0.457 109 Q N -0.781 118.829 119.800 -0.316 0.000 2.096 109 Q HA 0.122 4.465 4.340 0.004 0.000 0.197 109 Q C 1.095 176.785 176.000 -0.516 0.000 0.964 109 Q CA 1.077 56.522 55.803 -0.596 0.000 0.838 109 Q CB -0.022 27.858 28.738 -1.430 0.000 0.906 109 Q HN 0.609 nan 8.270 nan 0.000 0.444 110 F N -0.896 119.017 119.950 -0.061 0.000 2.767 110 F HA 0.229 4.757 4.527 0.002 0.000 0.323 110 F C 0.809 176.533 175.800 -0.127 0.000 1.091 110 F CA -0.691 57.220 58.000 -0.148 0.000 1.192 110 F CB 0.977 39.782 39.000 -0.324 0.000 1.056 110 F HN -0.201 nan 8.300 nan 0.000 0.571 111 S N 0.989 116.734 115.700 0.075 0.000 2.531 111 S HA 0.005 4.477 4.470 0.004 0.000 0.279 111 S C 0.778 175.447 174.600 0.115 0.000 1.305 111 S CA -0.396 57.824 58.200 0.034 0.000 1.058 111 S CB 0.347 63.535 63.200 -0.020 0.000 0.899 111 S HN 0.152 nan 8.310 nan 0.000 0.493 112 D N 2.870 123.253 120.400 -0.027 0.000 2.319 112 D HA 0.095 4.738 4.640 0.004 0.000 0.230 112 D C 0.297 176.635 176.300 0.064 0.000 1.094 112 D CA 0.158 54.100 54.000 -0.096 0.000 0.856 112 D CB -0.183 40.534 40.800 -0.139 0.000 0.915 112 D HN 0.404 nan 8.370 nan 0.000 0.517 113 C N 0.748 120.146 119.300 0.163 0.000 2.365 113 C HA 0.265 4.727 4.460 0.004 0.000 0.349 113 C C 2.297 177.462 174.990 0.292 0.000 1.191 113 C CA -0.333 58.804 59.018 0.198 0.000 2.114 113 C CB 1.029 28.854 27.740 0.142 0.000 2.367 113 C HN 0.328 nan 8.230 nan 0.000 0.530 114 S N 2.091 117.906 115.700 0.192 0.000 2.447 114 S HA -0.134 4.338 4.470 0.004 0.000 0.233 114 S C 1.563 176.147 174.600 -0.027 0.000 1.006 114 S CA 1.439 59.670 58.200 0.051 0.000 0.957 114 S CB -0.597 62.625 63.200 0.037 0.000 0.773 114 S HN 1.168 nan 8.310 nan 0.000 0.507 115 S N 1.894 117.635 115.700 0.069 0.000 2.500 115 S HA 0.171 4.643 4.470 0.004 0.000 0.239 115 S C 1.927 176.544 174.600 0.027 0.000 0.989 115 S CA 0.562 58.806 58.200 0.073 0.000 0.951 115 S CB -0.771 62.550 63.200 0.201 0.000 0.759 115 S HN 0.780 nan 8.310 nan 0.000 0.523 116 A N 3.542 126.359 122.820 -0.005 0.000 1.958 116 A HA -0.234 4.089 4.320 0.004 0.000 0.221 116 A C 2.227 179.703 177.584 -0.180 0.000 1.178 116 A CA 1.936 53.938 52.037 -0.058 0.000 0.642 116 A CB -0.815 18.210 19.000 0.041 0.000 0.816 116 A HN 0.859 nan 8.150 nan 0.000 0.453 117 K N -0.779 119.453 120.400 -0.280 0.000 2.439 117 K HA 0.246 4.568 4.320 0.004 0.000 0.197 117 K C 1.019 177.537 176.600 -0.137 0.000 1.041 117 K CA 1.054 57.180 56.287 -0.269 0.000 0.970 117 K CB -0.197 32.115 32.500 -0.315 0.000 0.773 117 K HN 0.301 nan 8.250 nan 0.000 0.479 118 A N 1.861 124.636 122.820 -0.075 0.000 2.610 118 A HA 0.277 4.600 4.320 0.004 0.000 0.286 118 A C -0.159 177.440 177.584 0.024 0.000 1.306 118 A CA -0.626 51.399 52.037 -0.019 0.000 0.942 118 A CB -0.310 18.694 19.000 0.006 0.000 1.112 118 A HN 0.410 nan 8.150 nan 0.000 0.527 119 R N -1.700 118.804 120.500 0.007 0.000 3.875 119 R HA -0.244 4.098 4.340 0.004 0.000 0.321 119 R C 1.085 177.478 176.300 0.154 0.000 1.196 119 R CA 0.744 56.874 56.100 0.051 0.000 0.868 119 R CB -2.344 27.998 30.300 0.070 0.000 1.333 119 R HN 1.702 nan 8.270 nan 0.000 0.522 120 G N 0.354 109.241 108.800 0.146 0.000 2.176 120 G HA2 -0.340 3.622 3.960 0.004 0.000 0.253 120 G HA3 -0.340 3.622 3.960 0.004 0.000 0.253 120 G C -0.184 174.913 174.900 0.329 0.000 0.979 120 G CA 0.236 45.499 45.100 0.271 0.000 0.641 120 G HN 0.537 nan 8.290 nan 0.000 0.530 121 D N 0.312 120.840 120.400 0.214 0.000 2.371 121 D HA 0.402 5.045 4.640 0.004 0.000 0.256 121 D C 1.623 178.020 176.300 0.161 0.000 1.193 121 D CA -0.237 53.868 54.000 0.175 0.000 0.881 121 D CB 0.294 41.160 40.800 0.108 0.000 1.143 121 D HN 0.152 nan 8.370 nan 0.000 0.473 122 L N 3.227 124.557 121.223 0.178 0.000 2.585 122 L HA 0.327 4.670 4.340 0.004 0.000 0.226 122 L C 1.504 178.463 176.870 0.149 0.000 1.113 122 L CA 0.210 55.129 54.840 0.131 0.000 0.876 122 L CB -0.800 41.310 42.059 0.084 0.000 1.072 122 L HN 0.756 nan 8.230 nan 0.000 0.468 123 G N 0.537 109.423 108.800 0.144 0.000 2.693 123 G HA2 -0.132 3.831 3.960 0.004 0.000 0.226 123 G HA3 -0.132 3.831 3.960 0.004 0.000 0.226 123 G C -0.288 174.705 174.900 0.155 0.000 1.354 123 G CA -0.419 44.750 45.100 0.116 0.000 0.873 123 G HN 0.398 nan 8.290 nan 0.000 0.562 124 A N -0.341 122.528 122.820 0.083 0.000 2.304 124 A HA 0.980 5.303 4.320 0.004 0.000 0.301 124 A C -0.192 177.444 177.584 0.086 0.000 1.132 124 A CA 0.630 52.646 52.037 -0.035 0.000 0.819 124 A CB 0.371 19.334 19.000 -0.062 0.000 1.094 124 A HN 2.135 nan 8.150 nan 0.000 0.492 125 F N -0.579 119.391 119.950 0.033 0.000 2.645 125 F HA 0.765 5.294 4.527 0.004 0.000 0.310 125 F C -0.128 175.786 175.800 0.189 0.000 1.102 125 F CA -0.876 57.176 58.000 0.086 0.000 0.952 125 F CB 0.961 40.010 39.000 0.082 0.000 1.326 125 F HN 0.363 nan 8.300 nan 0.000 0.456 126 S N 0.496 116.427 115.700 0.384 0.000 2.693 126 S HA 0.511 4.984 4.470 0.004 0.000 0.276 126 S C -0.078 174.761 174.600 0.399 0.000 1.192 126 S CA -0.895 57.508 58.200 0.337 0.000 0.994 126 S CB 0.818 64.118 63.200 0.167 0.000 1.012 126 S HN 0.582 nan 8.310 nan 0.000 0.550 127 R N 0.257 120.799 120.500 0.071 0.000 2.679 127 R HA 0.306 4.649 4.340 0.004 0.000 0.268 127 R C 1.180 177.493 176.300 0.021 0.000 1.044 127 R CA 1.022 57.069 56.100 -0.088 0.000 1.105 127 R CB -0.021 30.053 30.300 -0.375 0.000 0.989 127 R HN 1.028 nan 8.270 nan 0.000 0.447 128 G N 1.351 110.169 108.800 0.031 0.000 2.159 128 G HA2 -0.262 3.701 3.960 0.004 0.000 0.227 128 G HA3 -0.262 3.701 3.960 0.004 0.000 0.227 128 G C 0.550 175.473 174.900 0.037 0.000 0.986 128 G CA 0.249 45.364 45.100 0.025 0.000 0.651 128 G HN 0.644 nan 8.290 nan 0.000 0.523 129 Q N -1.166 118.672 119.800 0.063 0.000 2.477 129 Q HA 0.400 4.743 4.340 0.004 0.000 0.252 129 Q C 1.267 177.222 176.000 -0.076 0.000 0.869 129 Q CA 0.252 56.063 55.803 0.014 0.000 0.969 129 Q CB 0.379 29.152 28.738 0.058 0.000 1.144 129 Q HN 0.474 nan 8.270 nan 0.000 0.577 130 M N 1.090 120.628 119.600 -0.104 0.000 2.613 130 M HA 0.264 4.747 4.480 0.004 0.000 0.301 130 M C -0.082 176.165 176.300 -0.088 0.000 1.205 130 M CA -0.346 54.822 55.300 -0.219 0.000 0.950 130 M CB 0.793 33.167 32.600 -0.377 0.000 1.585 130 M HN 0.057 nan 8.290 nan 0.000 0.490 131 Q N 0.716 120.453 119.800 -0.104 0.000 2.304 131 Q HA -0.106 4.237 4.340 0.004 0.000 0.301 131 Q C 0.654 176.690 176.000 0.059 0.000 1.063 131 Q CA 0.354 56.150 55.803 -0.011 0.000 0.947 131 Q CB 0.523 29.263 28.738 0.004 0.000 1.201 131 Q HN 0.426 nan 8.270 nan 0.000 0.389 132 K N 3.452 123.888 120.400 0.059 0.000 2.044 132 K HA -0.177 4.146 4.320 0.004 0.000 0.210 132 K C -0.953 175.704 176.600 0.094 0.000 1.049 132 K CA 1.936 58.266 56.287 0.072 0.000 0.927 132 K CB -0.873 31.657 32.500 0.050 0.000 0.713 132 K HN 0.426 nan 8.250 nan 0.000 0.443 133 P HA -0.080 nan 4.420 nan 0.000 0.219 133 P C 1.046 178.394 177.300 0.080 0.000 1.150 133 P CA 0.884 64.041 63.100 0.096 0.000 0.814 133 P CB -0.041 31.737 31.700 0.131 0.000 0.787 134 F N 1.134 121.044 119.950 -0.066 0.000 2.102 134 F HA -0.163 4.366 4.527 0.004 0.000 0.298 134 F C 2.404 178.192 175.800 -0.021 0.000 1.105 134 F CA 1.587 59.502 58.000 -0.142 0.000 1.239 134 F CB -0.258 38.554 39.000 -0.313 0.000 0.991 134 F HN -0.113 nan 8.300 nan 0.000 0.474 135 E N 0.019 120.399 120.200 0.300 0.000 2.051 135 E HA -0.260 4.093 4.350 0.004 0.000 0.192 135 E C 1.798 178.597 176.600 0.331 0.000 0.991 135 E CA 1.771 58.409 56.400 0.396 0.000 0.799 135 E CB -0.258 29.622 29.700 0.300 0.000 0.748 135 E HN 0.367 nan 8.360 nan 0.000 0.449 136 D N 0.254 120.751 120.400 0.161 0.000 2.123 136 D HA -0.146 4.497 4.640 0.004 0.000 0.196 136 D C 1.847 178.178 176.300 0.052 0.000 0.992 136 D CA 1.493 55.554 54.000 0.102 0.000 0.833 136 D CB -0.382 40.442 40.800 0.040 0.000 0.954 136 D HN 0.327 nan 8.370 nan 0.000 0.455 137 A N 0.468 123.268 122.820 -0.032 0.000 1.902 137 A HA -0.161 4.161 4.320 0.004 0.000 0.217 137 A C 2.444 179.950 177.584 -0.129 0.000 1.181 137 A CA 1.950 53.909 52.037 -0.130 0.000 0.623 137 A CB -0.617 18.260 19.000 -0.205 0.000 0.818 137 A HN 0.170 nan 8.150 nan 0.000 0.443 138 S N -0.886 114.746 115.700 -0.113 0.000 2.370 138 S HA -0.128 4.345 4.470 0.004 0.000 0.226 138 S C 1.491 175.976 174.600 -0.192 0.000 1.033 138 S CA 1.573 59.700 58.200 -0.121 0.000 1.011 138 S CB -0.493 62.784 63.200 0.129 0.000 0.852 138 S HN 0.554 nan 8.310 nan 0.000 0.457 139 F N 1.029 120.966 119.950 -0.022 0.000 2.615 139 F HA 0.243 4.773 4.527 0.005 0.000 0.297 139 F C 2.173 177.941 175.800 -0.055 0.000 1.124 139 F CA 0.413 58.390 58.000 -0.039 0.000 1.451 139 F CB -0.168 38.827 39.000 -0.009 0.000 1.103 139 F HN 0.178 nan 8.300 nan 0.000 0.569 140 A N -0.354 122.495 122.820 0.048 0.000 2.147 140 A HA 0.214 4.536 4.320 0.004 0.000 0.211 140 A C 0.963 178.521 177.584 -0.044 0.000 1.160 140 A CA -0.014 52.008 52.037 -0.025 0.000 0.781 140 A CB -0.472 18.453 19.000 -0.126 0.000 0.842 140 A HN 0.153 nan 8.150 nan 0.000 0.475 141 L N 1.015 122.194 121.223 -0.074 0.000 2.426 141 L HA 0.217 4.559 4.340 0.004 0.000 0.271 141 L C 0.544 177.390 176.870 -0.039 0.000 1.169 141 L CA -0.398 54.407 54.840 -0.059 0.000 0.836 141 L CB 0.550 42.544 42.059 -0.108 0.000 1.112 141 L HN 0.305 nan 8.230 nan 0.000 0.465 142 R N 0.852 121.355 120.500 0.005 0.000 2.582 142 R HA 0.218 4.561 4.340 0.004 0.000 0.271 142 R C -0.173 176.096 176.300 -0.051 0.000 1.078 142 R CA -0.621 55.472 56.100 -0.012 0.000 1.127 142 R CB 0.475 30.785 30.300 0.017 0.000 1.038 142 R HN 0.515 nan 8.270 nan 0.000 0.500 143 T N 1.444 115.959 114.554 -0.064 0.000 2.866 143 T HA 0.103 4.456 4.350 0.004 0.000 0.293 143 T C 1.298 175.961 174.700 -0.061 0.000 1.005 143 T CA 1.507 63.560 62.100 -0.077 0.000 1.162 143 T CB 0.507 69.334 68.868 -0.068 0.000 0.968 143 T HN 0.884 nan 8.240 nan 0.000 0.530 144 G N 2.862 111.618 108.800 -0.073 0.000 2.241 144 G HA2 -0.223 3.740 3.960 0.004 0.000 0.244 144 G HA3 -0.223 3.740 3.960 0.004 0.000 0.244 144 G C 0.032 174.900 174.900 -0.053 0.000 0.998 144 G CA 0.250 45.315 45.100 -0.059 0.000 0.621 144 G HN 0.795 nan 8.290 nan 0.000 0.519 145 E N 0.374 120.545 120.200 -0.049 0.000 2.277 145 E HA 0.647 5.000 4.350 0.004 0.000 0.274 145 E C 0.097 176.666 176.600 -0.052 0.000 1.022 145 E CA -0.765 55.624 56.400 -0.018 0.000 0.853 145 E CB 0.618 30.331 29.700 0.023 0.000 1.086 145 E HN 0.354 nan 8.360 nan 0.000 0.397 146 M N 3.123 122.711 119.600 -0.020 0.000 2.436 146 M HA 0.263 4.746 4.480 0.004 0.000 0.331 146 M C -0.310 175.988 176.300 -0.003 0.000 1.135 146 M CA -0.504 54.778 55.300 -0.031 0.000 0.987 146 M CB 1.532 34.141 32.600 0.016 0.000 1.687 146 M HN 0.632 nan 8.290 nan 0.000 0.445 147 S N 2.888 118.577 115.700 -0.019 0.000 2.655 147 S HA 0.710 5.183 4.470 0.004 0.000 0.265 147 S C 0.368 174.983 174.600 0.025 0.000 1.240 147 S CA -0.395 57.784 58.200 -0.035 0.000 0.986 147 S CB 1.031 64.185 63.200 -0.076 0.000 0.985 147 S HN 0.869 nan 8.310 nan 0.000 0.562 148 G N -0.091 108.718 108.800 0.016 0.000 2.494 148 G HA2 0.530 4.493 3.960 0.004 0.000 0.270 148 G HA3 0.530 4.493 3.960 0.004 0.000 0.270 148 G C -2.925 172.021 174.900 0.076 0.000 1.423 148 G CA -1.747 43.397 45.100 0.072 0.000 1.055 148 G HN 0.610 nan 8.290 nan 0.000 0.536 149 P HA 0.299 nan 4.420 nan 0.000 0.271 149 P C -0.695 176.641 177.300 0.060 0.000 1.220 149 P CA -0.121 62.992 63.100 0.021 0.000 0.768 149 P CB 1.258 32.957 31.700 -0.001 0.000 0.848 150 V N 5.371 125.292 119.914 0.012 0.000 2.487 150 V HA 0.382 4.504 4.120 0.004 0.000 0.298 150 V C -0.369 175.822 176.094 0.162 0.000 1.028 150 V CA -0.405 61.980 62.300 0.142 0.000 0.860 150 V CB 0.892 32.748 31.823 0.055 0.000 0.991 150 V HN 0.321 nan 8.190 nan 0.000 0.427 151 F N 3.386 123.454 119.950 0.197 0.000 2.415 151 F HA 0.697 5.227 4.527 0.005 0.000 0.348 151 F C 0.812 176.756 175.800 0.241 0.000 1.119 151 F CA -0.248 57.891 58.000 0.232 0.000 1.069 151 F CB 1.969 41.064 39.000 0.159 0.000 1.124 151 F HN 0.609 nan 8.300 nan 0.000 0.472 152 T N -2.074 112.750 114.554 0.449 0.000 2.742 152 T HA 0.311 4.663 4.350 0.004 0.000 0.282 152 T C 0.388 175.254 174.700 0.277 0.000 1.025 152 T CA -0.785 61.515 62.100 0.333 0.000 1.020 152 T CB 1.435 70.502 68.868 0.330 0.000 1.317 152 T HN 0.301 nan 8.240 nan 0.000 0.538 153 D N 0.433 120.948 120.400 0.191 0.000 2.310 153 D HA 0.026 4.669 4.640 0.004 0.000 0.212 153 D C 2.036 178.388 176.300 0.087 0.000 0.965 153 D CA 0.842 54.924 54.000 0.135 0.000 0.879 153 D CB -0.229 40.626 40.800 0.092 0.000 0.921 153 D HN 0.478 nan 8.370 nan 0.000 0.510 154 S N -0.694 115.077 115.700 0.118 0.000 2.406 154 S HA 0.240 4.713 4.470 0.004 0.000 0.228 154 S C 1.332 175.880 174.600 -0.088 0.000 1.020 154 S CA 0.814 59.038 58.200 0.041 0.000 0.965 154 S CB 0.522 63.799 63.200 0.127 0.000 0.798 154 S HN 0.502 nan 8.310 nan 0.000 0.488 155 G N 0.359 109.135 108.800 -0.040 0.000 2.470 155 G HA2 0.184 4.147 3.960 0.004 0.000 0.145 155 G HA3 0.184 4.147 3.960 0.004 0.000 0.145 155 G C -1.698 173.182 174.900 -0.033 0.000 1.223 155 G CA -0.879 44.132 45.100 -0.148 0.000 1.058 155 G HN 0.193 nan 8.290 nan 0.000 0.469 156 I N 1.681 122.156 120.570 -0.159 0.000 2.433 156 I HA 0.489 4.661 4.170 0.004 0.000 0.292 156 I C -0.518 175.484 176.117 -0.192 0.000 1.001 156 I CA -0.831 60.327 61.300 -0.237 0.000 1.119 156 I CB 1.963 39.743 38.000 -0.366 0.000 1.289 156 I HN 0.416 nan 8.210 nan 0.000 0.438 157 H N 6.060 125.130 119.070 0.000 0.000 2.569 157 H HA 0.577 5.136 4.556 0.005 0.000 0.357 157 H C -0.864 174.531 175.328 0.111 0.000 1.153 157 H CA -0.715 55.425 56.048 0.152 0.000 1.193 157 H CB 2.890 32.856 29.762 0.340 0.000 1.602 157 H HN 0.354 nan 8.280 nan 0.000 0.523 158 I N 3.600 124.359 120.570 0.315 0.000 2.354 158 I HA 0.267 4.440 4.170 0.004 0.000 0.292 158 I C -0.116 176.232 176.117 0.385 0.000 0.989 158 I CA -0.388 61.095 61.300 0.306 0.000 1.188 158 I CB 1.331 39.546 38.000 0.359 0.000 1.342 158 I HN 0.252 nan 8.210 nan 0.000 0.457 159 I N 6.673 127.344 120.570 0.169 0.000 2.474 159 I HA 0.375 4.547 4.170 0.004 0.000 0.294 159 I C -0.949 175.097 176.117 -0.118 0.000 1.005 159 I CA -0.836 60.483 61.300 0.031 0.000 1.113 159 I CB 2.121 39.964 38.000 -0.262 0.000 1.289 159 I HN 0.322 nan 8.210 nan 0.000 0.436 160 L N 6.778 127.829 121.223 -0.287 0.000 2.319 160 L HA 0.468 4.811 4.340 0.004 0.000 0.281 160 L C -0.146 176.572 176.870 -0.254 0.000 1.005 160 L CA -0.328 54.259 54.840 -0.421 0.000 0.828 160 L CB 1.212 42.711 42.059 -0.933 0.000 1.227 160 L HN 0.554 nan 8.230 nan 0.000 0.415 161 R N 2.283 122.668 120.500 -0.191 0.000 2.267 161 R HA 0.320 4.663 4.340 0.004 0.000 0.319 161 R C 0.396 176.604 176.300 -0.152 0.000 1.067 161 R CA 0.716 56.715 56.100 -0.168 0.000 0.936 161 R CB 0.755 30.950 30.300 -0.175 0.000 1.006 161 R HN 0.865 nan 8.270 nan 0.000 0.452 162 T N -0.190 114.282 114.554 -0.137 0.000 3.001 162 T HA 0.256 4.609 4.350 0.004 0.000 0.251 162 T C 0.195 174.834 174.700 -0.100 0.000 1.040 162 T CA -0.070 61.966 62.100 -0.108 0.000 0.985 162 T CB 0.323 69.141 68.868 -0.082 0.000 1.011 162 T HN 0.649 nan 8.240 nan 0.000 0.509 163 E N 0.000 120.121 120.200 -0.131 0.000 2.725 163 E HA 0.000 4.353 4.350 0.004 0.000 0.291 163 E CA 0.000 56.325 56.400 -0.125 0.000 0.976 163 E CB 0.000 29.634 29.700 -0.110 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440