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 2xpb_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 0.000 176.929 176.870 0.098 0.000 1.165 7 L CA 0.000 54.862 54.840 0.037 0.000 0.813 7 L CB 0.000 42.130 42.059 0.118 0.000 0.961 8 P HA 0.251 nan 4.420 nan 0.000 0.271 8 P C -2.633 174.825 177.300 0.263 0.000 1.244 8 P CA -1.205 62.002 63.100 0.177 0.000 0.793 8 P CB -0.522 31.284 31.700 0.175 0.000 0.984 9 P HA 0.018 nan 4.420 nan 0.000 0.260 9 P C 1.003 178.247 177.300 -0.093 0.000 1.172 9 P CA 1.853 64.978 63.100 0.041 0.000 0.760 9 P CB -0.289 31.418 31.700 0.013 0.000 0.773 10 G N 1.204 109.902 108.800 -0.170 0.000 2.217 10 G HA2 -0.235 3.728 3.960 0.005 0.000 0.246 10 G HA3 -0.235 3.728 3.960 0.005 0.000 0.246 10 G C -0.276 174.363 174.900 -0.434 0.000 0.990 10 G CA -0.630 44.134 45.100 -0.560 0.000 0.627 10 G HN 0.411 nan 8.290 nan 0.000 0.522 11 W N 1.215 122.462 121.300 -0.089 0.000 2.315 11 W HA 0.598 5.261 4.660 0.004 0.000 0.316 11 W C 0.455 177.036 176.519 0.103 0.000 1.211 11 W CA 0.598 57.939 57.345 -0.007 0.000 1.201 11 W CB 1.056 30.518 29.460 0.004 0.000 1.184 11 W HN 0.625 nan 8.180 nan 0.000 0.544 12 E N 2.378 122.852 120.200 0.456 0.000 2.383 12 E HA 0.425 4.778 4.350 0.005 0.000 0.275 12 E C -1.628 175.122 176.600 0.249 0.000 0.918 12 E CA -1.219 55.379 56.400 0.331 0.000 0.764 12 E CB 2.007 31.876 29.700 0.281 0.000 1.252 12 E HN 0.496 nan 8.360 nan 0.000 0.449 13 K N -0.072 120.372 120.400 0.072 0.000 2.143 13 K HA 0.791 5.113 4.320 0.005 0.000 0.272 13 K C -0.510 175.909 176.600 -0.302 0.000 1.001 13 K CA 0.181 56.331 56.287 -0.230 0.000 0.915 13 K CB 1.388 33.795 32.500 -0.156 0.000 1.047 13 K HN 0.900 nan 8.250 nan 0.000 0.458 14 A N 3.053 125.535 122.820 -0.563 0.000 2.588 14 A HA 0.611 4.934 4.320 0.005 0.000 0.290 14 A C -1.766 175.582 177.584 -0.393 0.000 1.136 14 A CA -0.875 50.859 52.037 -0.504 0.000 0.681 14 A CB 1.443 20.024 19.000 -0.697 0.000 1.282 14 A HN 0.671 nan 8.150 nan 0.000 0.421 15 M N 1.068 120.610 119.600 -0.098 0.000 2.336 15 M HA 0.534 5.016 4.480 0.005 0.000 0.342 15 M C 0.342 176.848 176.300 0.343 0.000 1.128 15 M CA -0.056 55.312 55.300 0.115 0.000 1.016 15 M CB 1.720 34.360 32.600 0.067 0.000 1.665 15 M HN 0.837 nan 8.290 nan 0.000 0.445 16 S N 2.931 118.890 115.700 0.432 0.000 2.549 16 S HA 0.230 4.702 4.470 0.005 0.000 0.283 16 S C 1.271 175.973 174.600 0.169 0.000 1.320 16 S CA -0.311 58.070 58.200 0.301 0.000 1.058 16 S CB 0.536 63.969 63.200 0.388 0.000 0.882 16 S HN 0.771 nan 8.310 nan 0.000 0.498 17 R N 3.049 123.606 120.500 0.095 0.000 2.073 17 R HA -0.032 4.311 4.340 0.005 0.000 0.234 17 R C 2.472 178.809 176.300 0.062 0.000 1.134 17 R CA 1.769 57.906 56.100 0.061 0.000 0.952 17 R CB -1.420 28.897 30.300 0.027 0.000 0.850 17 R HN 0.677 nan 8.270 nan 0.000 0.433 18 S N 0.602 116.344 115.700 0.070 0.000 2.357 18 S HA -0.046 4.426 4.470 0.005 0.000 0.221 18 S C 1.986 176.625 174.600 0.064 0.000 1.031 18 S CA 1.564 59.801 58.200 0.062 0.000 0.982 18 S CB 0.044 63.284 63.200 0.066 0.000 0.853 18 S HN 0.407 nan 8.310 nan 0.000 0.458 19 S N -0.212 115.547 115.700 0.098 0.000 2.475 19 S HA 0.404 4.877 4.470 0.005 0.000 0.224 19 S C 1.727 176.362 174.600 0.058 0.000 1.042 19 S CA 0.506 58.740 58.200 0.057 0.000 0.935 19 S CB -0.057 63.154 63.200 0.018 0.000 0.801 19 S HN 0.700 nan 8.310 nan 0.000 0.509 20 G N 1.650 110.512 108.800 0.104 0.000 2.179 20 G HA2 -0.311 3.651 3.960 0.005 0.000 0.260 20 G HA3 -0.311 3.651 3.960 0.005 0.000 0.260 20 G C 0.193 175.163 174.900 0.117 0.000 0.977 20 G CA 0.172 45.328 45.100 0.093 0.000 0.641 20 G HN 0.538 nan 8.290 nan 0.000 0.533 21 R N 0.206 120.796 120.500 0.151 0.000 2.543 21 R HA 0.492 4.835 4.340 0.005 0.000 0.277 21 R C 0.840 177.365 176.300 0.375 0.000 1.074 21 R CA -0.250 55.962 56.100 0.186 0.000 1.076 21 R CB 0.694 30.997 30.300 0.004 0.000 0.993 21 R HN 0.085 nan 8.270 nan 0.000 0.459 22 V N 5.645 125.717 119.914 0.264 0.000 2.763 22 V HA 0.070 4.193 4.120 0.005 0.000 0.306 22 V C -0.319 176.005 176.094 0.384 0.000 1.059 22 V CA 0.677 63.085 62.300 0.180 0.000 1.138 22 V CB 0.256 32.091 31.823 0.020 0.000 0.940 22 V HN 0.772 nan 8.190 nan 0.000 0.489 23 Y N 3.679 123.944 120.300 -0.059 0.000 2.876 23 Y HA 0.799 5.352 4.550 0.005 0.000 0.317 23 Y C -1.658 173.982 175.900 -0.434 0.000 1.369 23 Y CA -1.711 56.323 58.100 -0.109 0.000 1.101 23 Y CB 1.521 39.808 38.460 -0.289 0.000 1.346 23 Y HN 0.399 nan 8.280 nan 0.000 0.505 24 Y N 0.722 121.129 120.300 0.178 0.000 2.442 24 Y HA 0.568 5.121 4.550 0.004 0.000 0.344 24 Y C -1.399 174.849 175.900 0.580 0.000 0.976 24 Y CA -1.108 57.129 58.100 0.228 0.000 1.040 24 Y CB 2.269 40.807 38.460 0.130 0.000 1.228 24 Y HN 0.640 nan 8.280 nan 0.000 0.451 25 F N 3.272 123.506 119.950 0.474 0.000 2.551 25 F HA 0.549 5.078 4.527 0.004 0.000 0.316 25 F C -1.282 174.536 175.800 0.030 0.000 1.089 25 F CA -1.037 57.131 58.000 0.280 0.000 0.915 25 F CB 1.599 40.681 39.000 0.137 0.000 1.186 25 F HN 0.488 nan 8.300 nan 0.000 0.456 26 N N 3.808 121.639 118.700 -1.447 0.000 2.399 26 N HA 0.149 4.892 4.740 0.005 0.000 0.280 26 N C 0.426 175.075 175.510 -1.435 0.000 1.008 26 N CA -0.289 51.860 53.050 -1.501 0.000 0.894 26 N CB 0.797 38.084 38.487 -1.999 0.000 1.273 26 N HN 0.906 nan 8.380 nan 0.000 0.486 27 H N 3.224 121.815 119.070 -0.798 0.000 2.548 27 H HA 0.150 4.708 4.556 0.005 0.000 0.265 27 H C 0.945 176.119 175.328 -0.256 0.000 0.969 27 H CA 0.216 56.025 56.048 -0.400 0.000 1.155 27 H CB 0.641 30.410 29.762 0.011 0.000 1.394 27 H HN 0.463 nan 8.280 nan 0.000 0.570 28 I N 1.639 121.862 120.570 -0.579 0.000 2.494 28 I HA -0.127 4.045 4.170 0.005 0.000 0.250 28 I C 2.348 178.302 176.117 -0.270 0.000 1.112 28 I CA 1.475 62.576 61.300 -0.332 0.000 1.438 28 I CB 0.067 37.853 38.000 -0.358 0.000 1.111 28 I HN 0.277 nan 8.210 nan 0.000 0.431 29 T N -3.647 110.661 114.554 -0.411 0.000 3.022 29 T HA 0.190 4.543 4.350 0.005 0.000 0.250 29 T C 0.788 175.333 174.700 -0.259 0.000 1.060 29 T CA 0.167 62.080 62.100 -0.313 0.000 1.013 29 T CB -0.360 68.291 68.868 -0.362 0.000 0.982 29 T HN 0.365 nan 8.240 nan 0.000 0.508 30 N N 0.725 119.200 118.700 -0.374 0.000 2.753 30 N HA -0.156 4.587 4.740 0.005 0.000 0.251 30 N C 0.112 175.540 175.510 -0.137 0.000 1.097 30 N CA 0.028 52.957 53.050 -0.202 0.000 0.786 30 N CB -1.359 37.187 38.487 0.098 0.000 1.137 30 N HN 0.785 nan 8.380 nan 0.000 0.566 31 A N 0.818 123.448 122.820 -0.316 0.000 2.407 31 A HA 0.598 4.921 4.320 0.005 0.000 0.248 31 A C 0.571 178.161 177.584 0.009 0.000 1.082 31 A CA 0.581 52.546 52.037 -0.120 0.000 0.785 31 A CB 0.566 19.500 19.000 -0.108 0.000 1.020 31 A HN 0.432 nan 8.150 nan 0.000 0.489 32 S N 1.255 117.094 115.700 0.233 0.000 2.540 32 S HA 0.723 5.196 4.470 0.005 0.000 0.275 32 S C -1.046 173.700 174.600 0.243 0.000 1.123 32 S CA -0.758 57.675 58.200 0.390 0.000 0.907 32 S CB 1.528 64.970 63.200 0.404 0.000 1.081 32 S HN 1.119 nan 8.310 nan 0.000 0.476 33 Q N 0.721 120.686 119.800 0.275 0.000 2.435 33 Q HA 0.387 4.729 4.340 0.005 0.000 0.282 33 Q C -0.823 175.236 176.000 0.099 0.000 1.020 33 Q CA -1.162 54.699 55.803 0.097 0.000 0.820 33 Q CB 0.508 29.349 28.738 0.171 0.000 1.436 33 Q HN 0.711 nan 8.270 nan 0.000 0.395 34 W N 1.233 122.693 121.300 0.268 0.000 2.358 34 W HA -0.056 4.606 4.660 0.004 0.000 0.303 34 W C 0.352 177.056 176.519 0.309 0.000 1.208 34 W CA 0.628 58.137 57.345 0.274 0.000 1.274 34 W CB 0.220 29.776 29.460 0.160 0.000 1.138 34 W HN 0.605 nan 8.180 nan 0.000 0.515 35 E N 0.442 120.865 120.200 0.372 0.000 2.343 35 E HA 0.167 4.520 4.350 0.005 0.000 0.269 35 E C 0.158 176.653 176.600 -0.176 0.000 1.047 35 E CA -0.690 55.795 56.400 0.143 0.000 0.874 35 E CB 0.628 30.357 29.700 0.049 0.000 1.033 35 E HN -0.123 nan 8.360 nan 0.000 0.409 36 R N 2.679 122.917 120.500 -0.438 0.000 2.590 36 R HA 0.137 4.480 4.340 0.005 0.000 0.274 36 R C -2.138 173.694 176.300 -0.780 0.000 1.061 36 R CA -1.084 54.379 56.100 -1.061 0.000 1.081 36 R CB 0.360 30.236 30.300 -0.707 0.000 0.984 36 R HN 0.310 nan 8.270 nan 0.000 0.448 37 P HA 0.248 nan 4.420 nan 0.000 0.305 37 P C -1.077 175.893 177.300 -0.551 0.000 1.387 37 P CA -0.632 62.000 63.100 -0.779 0.000 0.903 37 P CB 2.197 33.137 31.700 -1.266 0.000 0.979 38 S N 1.353 116.852 115.700 -0.335 0.000 2.641 38 S HA 0.348 4.821 4.470 0.005 0.000 0.239 38 S C 1.157 175.674 174.600 -0.138 0.000 1.081 38 S CA 0.220 58.299 58.200 -0.202 0.000 0.904 38 S CB -0.434 62.679 63.200 -0.144 0.000 0.803 38 S HN 0.554 nan 8.310 nan 0.000 0.510 52 P HA 0.363 nan 4.420 nan 0.000 0.279 52 P C 0.231 177.649 177.300 0.196 0.000 1.252 52 P CA -0.351 62.815 63.100 0.111 0.000 0.811 52 P CB 1.394 33.127 31.700 0.055 0.000 1.035 53 A N 2.111 125.003 122.820 0.120 0.000 2.015 53 A HA -0.058 4.265 4.320 0.005 0.000 0.219 53 A C 1.061 178.782 177.584 0.229 0.000 1.163 53 A CA 1.063 53.171 52.037 0.120 0.000 0.646 53 A CB -0.234 18.799 19.000 0.055 0.000 0.806 53 A HN 0.607 nan 8.150 nan 0.000 0.448 54 R N -1.378 119.223 120.500 0.168 0.000 2.673 54 R HA 0.514 4.857 4.340 0.005 0.000 0.281 54 R C -1.313 174.855 176.300 -0.219 0.000 0.991 54 R CA -0.302 55.824 56.100 0.043 0.000 0.896 54 R CB 2.509 32.801 30.300 -0.012 0.000 1.201 54 R HN 0.237 nan 8.270 nan 0.000 0.457 55 V N -0.797 118.754 119.914 -0.604 0.000 3.074 55 V HA 0.721 4.843 4.120 0.005 0.000 0.314 55 V C -0.828 174.806 176.094 -0.766 0.000 1.117 55 V CA -1.108 60.733 62.300 -0.766 0.000 1.014 55 V CB 2.202 33.360 31.823 -1.108 0.000 1.057 55 V HN 0.800 nan 8.190 nan 0.000 0.438 56 R N 0.983 121.192 120.500 -0.486 0.000 2.561 56 R HA 0.807 5.150 4.340 0.005 0.000 0.297 56 R C -1.571 174.621 176.300 -0.180 0.000 0.969 56 R CA -0.177 55.752 56.100 -0.287 0.000 0.879 56 R CB 1.642 31.857 30.300 -0.141 0.000 1.178 56 R HN 1.013 nan 8.270 nan 0.000 0.445 57 C N 1.530 120.858 119.300 0.047 0.000 2.889 57 C HA 0.681 5.143 4.460 0.005 0.000 0.307 57 C C -0.434 174.680 174.990 0.208 0.000 1.251 57 C CA -0.595 58.493 59.018 0.118 0.000 1.593 57 C CB 2.403 30.293 27.740 0.250 0.000 2.104 57 C HN 0.914 nan 8.230 nan 0.000 0.476 58 S N -0.619 115.174 115.700 0.155 0.000 2.704 58 S HA 0.831 5.304 4.470 0.005 0.000 0.305 58 S C -0.843 174.073 174.600 0.527 0.000 1.107 58 S CA -0.587 57.807 58.200 0.323 0.000 0.993 58 S CB 1.380 64.768 63.200 0.314 0.000 1.110 58 S HN 1.014 nan 8.310 nan 0.000 0.534 59 H N -1.215 118.167 119.070 0.520 0.000 2.990 59 H HA 0.785 5.344 4.556 0.005 0.000 0.343 59 H C -1.730 173.867 175.328 0.448 0.000 1.270 59 H CA -1.226 55.192 56.048 0.617 0.000 1.118 59 H CB 1.008 31.158 29.762 0.648 0.000 1.861 59 H HN 0.538 nan 8.280 nan 0.000 0.544 60 L N 2.343 123.592 121.223 0.042 0.000 2.381 60 L HA 0.483 4.826 4.340 0.005 0.000 0.274 60 L C -1.856 174.869 176.870 -0.241 0.000 0.988 60 L CA -1.231 53.463 54.840 -0.243 0.000 0.824 60 L CB 1.736 43.628 42.059 -0.279 0.000 1.263 60 L HN 0.654 nan 8.230 nan 0.000 0.410 61 L N 5.915 126.928 121.223 -0.350 0.000 2.341 61 L HA 0.632 4.974 4.340 0.005 0.000 0.278 61 L C -1.230 175.533 176.870 -0.179 0.000 1.005 61 L CA -0.296 54.345 54.840 -0.331 0.000 0.818 61 L CB 1.946 43.794 42.059 -0.351 0.000 1.259 61 L HN 0.337 nan 8.230 nan 0.000 0.418 62 V N 5.656 125.482 119.914 -0.147 0.000 2.357 62 V HA 0.447 4.569 4.120 0.005 0.000 0.284 62 V C 0.301 176.315 176.094 -0.134 0.000 1.018 62 V CA -0.794 61.458 62.300 -0.080 0.000 0.841 62 V CB 1.184 33.007 31.823 -0.001 0.000 0.991 62 V HN 0.734 nan 8.190 nan 0.000 0.437 63 K N 3.104 123.415 120.400 -0.149 0.000 2.102 63 K HA 0.601 4.923 4.320 0.005 0.000 0.244 63 K C -0.422 176.086 176.600 -0.155 0.000 1.021 63 K CA -0.488 55.665 56.287 -0.224 0.000 0.913 63 K CB 0.830 33.219 32.500 -0.186 0.000 1.062 63 K HN 0.980 nan 8.250 nan 0.000 0.485 64 H N -3.338 115.713 119.070 -0.032 0.000 2.947 64 H HA 0.191 4.749 4.556 0.004 0.000 0.290 64 H C 0.521 175.844 175.328 -0.008 0.000 1.430 64 H CA -0.641 55.395 56.048 -0.019 0.000 1.189 64 H CB 0.482 30.242 29.762 -0.002 0.000 1.875 64 H HN 0.451 nan 8.280 nan 0.000 0.568 65 S N -0.976 114.865 115.700 0.235 0.000 2.419 65 S HA -0.213 4.260 4.470 0.005 0.000 0.235 65 S C 1.117 175.820 174.600 0.172 0.000 1.019 65 S CA 1.527 59.810 58.200 0.139 0.000 0.982 65 S CB -0.493 62.756 63.200 0.081 0.000 0.789 65 S HN 0.688 nan 8.310 nan 0.000 0.490 66 Q N 1.254 121.274 119.800 0.368 0.000 2.320 66 Q HA 0.310 4.652 4.340 0.005 0.000 0.201 66 Q C -0.190 175.924 176.000 0.189 0.000 0.910 66 Q CA -0.288 55.673 55.803 0.262 0.000 0.946 66 Q CB 0.315 29.190 28.738 0.228 0.000 1.062 66 Q HN 0.413 nan 8.270 nan 0.000 0.503 67 S N 0.799 116.483 115.700 -0.028 0.000 2.573 67 S HA 0.043 4.516 4.470 0.005 0.000 0.277 67 S C 1.140 175.717 174.600 -0.037 0.000 1.346 67 S CA -0.413 57.690 58.200 -0.162 0.000 1.034 67 S CB 0.867 63.891 63.200 -0.293 0.000 0.879 67 S HN 0.269 nan 8.310 nan 0.000 0.528 68 R N 1.296 121.784 120.500 -0.020 0.000 2.127 68 R HA 0.029 4.372 4.340 0.005 0.000 0.238 68 R C 0.753 177.047 176.300 -0.010 0.000 1.134 68 R CA 1.329 57.429 56.100 0.000 0.000 0.975 68 R CB -0.294 30.011 30.300 0.008 0.000 0.865 68 R HN 0.568 nan 8.270 nan 0.000 0.447 69 R N 0.371 120.854 120.500 -0.028 0.000 2.513 69 R HA 0.249 4.591 4.340 0.005 0.000 0.283 69 R C -2.429 173.846 176.300 -0.042 0.000 1.535 69 R CA -1.640 54.445 56.100 -0.025 0.000 1.315 69 R CB 1.256 31.546 30.300 -0.017 0.000 1.163 69 R HN -0.134 nan 8.270 nan 0.000 0.573 70 P HA 0.070 nan 4.420 nan 0.000 0.226 70 P C -1.068 176.206 177.300 -0.043 0.000 1.783 70 P CA 0.177 63.248 63.100 -0.049 0.000 0.980 70 P CB 0.323 32.008 31.700 -0.025 0.000 1.967 71 S N -0.428 115.243 115.700 -0.048 0.000 2.596 71 S HA 0.852 5.324 4.470 0.005 0.000 0.270 71 S C -0.704 173.861 174.600 -0.058 0.000 1.155 71 S CA -0.559 57.612 58.200 -0.048 0.000 0.827 71 S CB 1.785 64.971 63.200 -0.025 0.000 1.130 71 S HN 0.236 nan 8.310 nan 0.000 0.467 72 S N 0.643 116.296 115.700 -0.079 0.000 2.643 72 S HA 0.457 4.930 4.470 0.005 0.000 0.270 72 S C 0.781 175.349 174.600 -0.054 0.000 1.166 72 S CA -0.517 57.635 58.200 -0.080 0.000 0.815 72 S CB -0.007 63.065 63.200 -0.213 0.000 1.139 72 S HN 1.669 nan 8.310 nan 0.000 0.472 73 W N 1.535 122.825 121.300 -0.016 0.000 2.321 73 W HA -0.203 4.459 4.660 0.003 0.000 0.285 73 W C 1.118 177.630 176.519 -0.012 0.000 1.213 73 W CA 1.484 58.820 57.345 -0.016 0.000 1.205 73 W CB -0.918 28.530 29.460 -0.021 0.000 1.134 73 W HN 0.734 nan 8.180 nan 0.000 0.549 74 R N 0.419 120.423 120.500 -0.826 0.000 2.127 74 R HA 0.104 4.447 4.340 0.005 0.000 0.217 74 R C 0.755 176.863 176.300 -0.319 0.000 1.074 74 R CA 0.829 56.451 56.100 -0.796 0.000 0.991 74 R CB -0.116 29.599 30.300 -0.975 0.000 0.895 74 R HN 0.201 nan 8.270 nan 0.000 0.450 75 Q N -0.300 119.360 119.800 -0.232 0.000 2.295 75 Q HA 0.066 4.408 4.340 0.005 0.000 0.268 75 Q C -0.472 175.479 176.000 -0.083 0.000 1.010 75 Q CA -0.209 55.517 55.803 -0.128 0.000 0.856 75 Q CB 2.623 31.285 28.738 -0.128 0.000 1.349 75 Q HN 0.016 nan 8.270 nan 0.000 0.412 76 E N 2.485 122.658 120.200 -0.045 0.000 2.051 76 E HA -0.088 4.265 4.350 0.005 0.000 0.192 76 E C -0.207 176.376 176.600 -0.028 0.000 0.991 76 E CA 1.030 57.415 56.400 -0.025 0.000 0.799 76 E CB 0.469 30.163 29.700 -0.010 0.000 0.748 76 E HN 0.200 nan 8.360 nan 0.000 0.449 77 K N 0.957 121.338 120.400 -0.031 0.000 2.483 77 K HA 0.300 4.623 4.320 0.005 0.000 0.256 77 K C -1.300 175.280 176.600 -0.034 0.000 0.961 77 K CA -0.420 55.851 56.287 -0.026 0.000 0.873 77 K CB 0.985 33.475 32.500 -0.016 0.000 1.107 77 K HN 0.047 nan 8.250 nan 0.000 0.432 78 I N 3.847 124.395 120.570 -0.038 0.000 2.325 78 I HA 0.067 4.240 4.170 0.005 0.000 0.291 78 I C 1.361 177.469 176.117 -0.015 0.000 1.019 78 I CA -0.026 61.250 61.300 -0.040 0.000 1.302 78 I CB 1.599 39.565 38.000 -0.058 0.000 1.401 78 I HN 0.714 nan 8.210 nan 0.000 0.485 79 T N 2.226 116.774 114.554 -0.010 0.000 2.975 79 T HA 0.113 4.466 4.350 0.005 0.000 0.257 79 T C 0.845 175.552 174.700 0.012 0.000 1.003 79 T CA -0.537 61.564 62.100 0.002 0.000 0.932 79 T CB 0.047 68.911 68.868 -0.006 0.000 1.087 79 T HN 0.600 nan 8.240 nan 0.000 0.512 80 R N 2.599 123.105 120.500 0.009 0.000 2.697 80 R HA 0.263 4.605 4.340 0.005 0.000 0.265 80 R C 0.329 176.653 176.300 0.040 0.000 1.009 80 R CA 0.180 56.287 56.100 0.012 0.000 1.099 80 R CB -0.419 29.882 30.300 0.000 0.000 0.965 80 R HN 0.281 nan 8.270 nan 0.000 0.428 81 T N -0.782 113.779 114.554 0.011 0.000 2.813 81 T HA 0.060 4.413 4.350 0.005 0.000 0.297 81 T C 1.103 175.778 174.700 -0.042 0.000 1.036 81 T CA -0.526 61.568 62.100 -0.010 0.000 1.044 81 T CB 1.240 70.090 68.868 -0.030 0.000 0.993 81 T HN 0.807 nan 8.240 nan 0.000 0.535 82 K N 0.303 120.576 120.400 -0.212 0.000 2.113 82 K HA -0.232 4.091 4.320 0.005 0.000 0.208 82 K C 2.189 178.734 176.600 -0.092 0.000 1.047 82 K CA 2.072 58.131 56.287 -0.380 0.000 0.928 82 K CB -0.210 31.951 32.500 -0.565 0.000 0.716 82 K HN 0.886 nan 8.250 nan 0.000 0.446 83 E N 0.439 120.604 120.200 -0.057 0.000 2.106 83 E HA -0.193 4.160 4.350 0.005 0.000 0.192 83 E C 1.602 178.189 176.600 -0.022 0.000 0.984 83 E CA 1.184 57.575 56.400 -0.015 0.000 0.806 83 E CB 0.142 29.829 29.700 -0.021 0.000 0.750 83 E HN 0.359 nan 8.360 nan 0.000 0.458 84 E N 0.172 120.353 120.200 -0.032 0.000 2.051 84 E HA -0.193 4.160 4.350 0.005 0.000 0.192 84 E C 2.063 178.632 176.600 -0.053 0.000 0.991 84 E CA 0.999 57.373 56.400 -0.043 0.000 0.799 84 E CB -0.166 29.512 29.700 -0.037 0.000 0.748 84 E HN 0.370 nan 8.360 nan 0.000 0.449 85 A N 1.141 123.951 122.820 -0.017 0.000 1.917 85 A HA -0.216 4.107 4.320 0.005 0.000 0.219 85 A C 2.172 179.723 177.584 -0.055 0.000 1.182 85 A CA 1.374 53.404 52.037 -0.012 0.000 0.633 85 A CB -0.616 18.445 19.000 0.102 0.000 0.819 85 A HN 0.259 nan 8.150 nan 0.000 0.448 86 L N -0.557 120.649 121.223 -0.029 0.000 2.056 86 L HA -0.107 4.236 4.340 0.005 0.000 0.207 86 L C 2.187 179.019 176.870 -0.063 0.000 1.078 86 L CA 2.308 57.130 54.840 -0.029 0.000 0.749 86 L CB -0.618 41.489 42.059 0.080 0.000 0.901 86 L HN 0.315 nan 8.230 nan 0.000 0.433 87 E N -0.137 120.019 120.200 -0.073 0.000 2.118 87 E HA -0.219 4.134 4.350 0.005 0.000 0.195 87 E C 2.254 178.725 176.600 -0.215 0.000 0.992 87 E CA 1.588 57.920 56.400 -0.113 0.000 0.804 87 E CB -0.391 29.253 29.700 -0.094 0.000 0.741 87 E HN 0.544 nan 8.360 nan 0.000 0.458 88 L N 0.258 121.318 121.223 -0.272 0.000 1.994 88 L HA -0.189 4.154 4.340 0.005 0.000 0.208 88 L C 2.510 178.949 176.870 -0.719 0.000 1.071 88 L CA 0.765 55.279 54.840 -0.544 0.000 0.745 88 L CB -0.422 41.368 42.059 -0.448 0.000 0.892 88 L HN 0.142 nan 8.230 nan 0.000 0.431 89 I N 0.402 120.772 120.570 -0.334 0.000 2.145 89 I HA -0.349 3.824 4.170 0.005 0.000 0.244 89 I C 2.270 178.332 176.117 -0.092 0.000 1.075 89 I CA 1.668 62.898 61.300 -0.116 0.000 1.332 89 I CB -1.117 36.852 38.000 -0.052 0.000 1.033 89 I HN 0.434 nan 8.210 nan 0.000 0.410 90 N N 1.129 119.761 118.700 -0.112 0.000 2.104 90 N HA -0.131 4.612 4.740 0.005 0.000 0.190 90 N C 1.938 177.399 175.510 -0.080 0.000 1.024 90 N CA 1.610 54.624 53.050 -0.060 0.000 0.853 90 N CB -0.734 37.724 38.487 -0.049 0.000 1.008 90 N HN 0.446 nan 8.380 nan 0.000 0.424 91 G N -0.504 108.176 108.800 -0.200 0.000 2.422 91 G HA2 -0.211 3.752 3.960 0.005 0.000 0.218 91 G HA3 -0.211 3.752 3.960 0.005 0.000 0.218 91 G C 1.372 176.236 174.900 -0.060 0.000 1.146 91 G CA 0.419 45.406 45.100 -0.188 0.000 0.769 91 G HN 0.396 nan 8.290 nan 0.000 0.547 92 Y N 0.099 120.385 120.300 -0.024 0.000 2.243 92 Y HA 0.098 4.650 4.550 0.003 0.000 0.293 92 Y C 2.788 178.709 175.900 0.036 0.000 1.124 92 Y CA -0.001 58.098 58.100 -0.001 0.000 1.159 92 Y CB -0.020 38.432 38.460 -0.014 0.000 1.008 92 Y HN 0.078 nan 8.280 nan 0.000 0.527 93 I N 0.357 121.047 120.570 0.201 0.000 2.163 93 I HA -0.380 3.793 4.170 0.005 0.000 0.243 93 I C 2.287 178.478 176.117 0.124 0.000 1.085 93 I CA 1.544 62.938 61.300 0.158 0.000 1.347 93 I CB -0.470 37.602 38.000 0.121 0.000 1.044 93 I HN 0.364 nan 8.210 nan 0.000 0.408 94 Q N 0.569 120.423 119.800 0.089 0.000 2.096 94 Q HA -0.243 4.099 4.340 0.005 0.000 0.204 94 Q C 2.215 178.270 176.000 0.091 0.000 0.982 94 Q CA 1.547 57.395 55.803 0.075 0.000 0.850 94 Q CB -0.094 28.670 28.738 0.044 0.000 0.901 94 Q HN 0.497 nan 8.270 nan 0.000 0.422 95 K N 0.206 120.672 120.400 0.110 0.000 2.103 95 K HA -0.060 4.262 4.320 0.005 0.000 0.204 95 K C 2.040 178.711 176.600 0.118 0.000 1.052 95 K CA 0.836 57.191 56.287 0.113 0.000 0.945 95 K CB -0.006 32.577 32.500 0.138 0.000 0.722 95 K HN 0.217 nan 8.250 nan 0.000 0.443 96 I N 1.427 122.081 120.570 0.140 0.000 2.252 96 I HA -0.267 3.905 4.170 0.005 0.000 0.245 96 I C 2.148 178.341 176.117 0.126 0.000 1.102 96 I CA 1.367 62.755 61.300 0.148 0.000 1.385 96 I CB -0.122 37.998 38.000 0.200 0.000 1.064 96 I HN 0.092 nan 8.210 nan 0.000 0.414 97 K N 0.441 120.912 120.400 0.119 0.000 2.155 97 K HA -0.102 4.221 4.320 0.005 0.000 0.203 97 K C 2.228 178.885 176.600 0.095 0.000 1.052 97 K CA 1.626 57.976 56.287 0.106 0.000 0.948 97 K CB -0.138 32.425 32.500 0.104 0.000 0.728 97 K HN 0.369 nan 8.250 nan 0.000 0.448 98 S N -0.478 115.276 115.700 0.089 0.000 2.489 98 S HA 0.011 4.484 4.470 0.005 0.000 0.228 98 S C 1.559 176.202 174.600 0.072 0.000 0.995 98 S CA 0.834 59.080 58.200 0.078 0.000 0.934 98 S CB 0.033 63.276 63.200 0.071 0.000 0.771 98 S HN 0.442 nan 8.310 nan 0.000 0.522 99 G N 1.180 110.027 108.800 0.078 0.000 2.179 99 G HA2 -0.358 3.604 3.960 0.005 0.000 0.260 99 G HA3 -0.358 3.604 3.960 0.005 0.000 0.260 99 G C 0.572 175.512 174.900 0.066 0.000 0.977 99 G CA 0.618 45.761 45.100 0.071 0.000 0.641 99 G HN 0.614 nan 8.290 nan 0.000 0.533 100 E N 0.163 120.404 120.200 0.069 0.000 2.153 100 E HA -0.060 4.293 4.350 0.005 0.000 0.194 100 E C 0.659 177.301 176.600 0.070 0.000 0.988 100 E CA 1.355 57.794 56.400 0.065 0.000 0.811 100 E CB 0.021 29.761 29.700 0.067 0.000 0.746 100 E HN 0.636 nan 8.360 nan 0.000 0.466 101 E N 0.960 121.209 120.200 0.081 0.000 2.393 101 E HA 0.188 4.540 4.350 0.005 0.000 0.273 101 E C -1.253 175.395 176.600 0.080 0.000 0.918 101 E CA -0.662 55.783 56.400 0.076 0.000 0.773 101 E CB 1.683 31.435 29.700 0.087 0.000 1.275 101 E HN 0.139 nan 8.360 nan 0.000 0.451 102 D N -0.418 120.023 120.400 0.068 0.000 2.332 102 D HA 0.159 4.802 4.640 0.005 0.000 0.252 102 D C 0.745 177.104 176.300 0.098 0.000 1.050 102 D CA -0.734 53.326 54.000 0.100 0.000 0.970 102 D CB 0.842 41.702 40.800 0.100 0.000 1.141 102 D HN 0.350 nan 8.370 nan 0.000 0.485 103 F N 0.461 120.428 119.950 0.029 0.000 2.087 103 F HA -0.240 4.290 4.527 0.005 0.000 0.299 103 F C 1.890 177.690 175.800 0.000 0.000 1.100 103 F CA 1.876 59.891 58.000 0.024 0.000 1.226 103 F CB 0.015 39.036 39.000 0.037 0.000 0.983 103 F HN 0.348 nan 8.300 nan 0.000 0.479 104 E N -0.250 120.048 120.200 0.163 0.000 2.106 104 E HA -0.168 4.185 4.350 0.005 0.000 0.192 104 E C 2.450 179.007 176.600 -0.072 0.000 0.984 104 E CA 1.341 57.796 56.400 0.091 0.000 0.806 104 E CB -0.509 29.263 29.700 0.120 0.000 0.750 104 E HN 0.419 nan 8.360 nan 0.000 0.458 105 S N 0.051 115.710 115.700 -0.069 0.000 2.383 105 S HA -0.079 4.394 4.470 0.005 0.000 0.227 105 S C 1.906 176.376 174.600 -0.216 0.000 1.026 105 S CA 0.679 58.812 58.200 -0.113 0.000 0.981 105 S CB -0.198 62.968 63.200 -0.057 0.000 0.818 105 S HN 0.210 nan 8.310 nan 0.000 0.472 106 L N 1.022 122.104 121.223 -0.235 0.000 2.093 106 L HA 0.038 4.381 4.340 0.005 0.000 0.208 106 L C 3.184 179.803 176.870 -0.419 0.000 1.085 106 L CA 1.080 55.734 54.840 -0.310 0.000 0.755 106 L CB -0.899 40.967 42.059 -0.321 0.000 0.904 106 L HN 0.481 nan 8.230 nan 0.000 0.435 107 A N -0.052 122.490 122.820 -0.464 0.000 1.858 107 A HA -0.190 4.133 4.320 0.005 0.000 0.216 107 A C 2.510 179.978 177.584 -0.192 0.000 1.190 107 A CA 2.103 53.915 52.037 -0.376 0.000 0.617 107 A CB -0.666 18.087 19.000 -0.411 0.000 0.827 107 A HN 0.389 nan 8.150 nan 0.000 0.443 108 S N -0.130 115.460 115.700 -0.182 0.000 2.383 108 S HA -0.231 4.242 4.470 0.005 0.000 0.229 108 S C 2.083 176.606 174.600 -0.129 0.000 1.030 108 S CA 1.707 59.821 58.200 -0.144 0.000 1.002 108 S CB -0.344 62.763 63.200 -0.155 0.000 0.829 108 S HN 0.706 nan 8.310 nan 0.000 0.467 109 Q N -0.553 119.040 119.800 -0.345 0.000 2.096 109 Q HA 0.111 4.454 4.340 0.005 0.000 0.197 109 Q C 1.074 176.742 176.000 -0.552 0.000 0.964 109 Q CA 1.179 56.601 55.803 -0.635 0.000 0.838 109 Q CB -0.036 27.822 28.738 -1.467 0.000 0.906 109 Q HN 0.623 nan 8.270 nan 0.000 0.444 110 F N -1.128 118.776 119.950 -0.078 0.000 2.767 110 F HA 0.245 4.774 4.527 0.003 0.000 0.323 110 F C 0.715 176.425 175.800 -0.151 0.000 1.091 110 F CA -0.669 57.233 58.000 -0.164 0.000 1.192 110 F CB 0.991 39.795 39.000 -0.327 0.000 1.056 110 F HN -0.204 nan 8.300 nan 0.000 0.571 111 S N 0.965 116.688 115.700 0.039 0.000 2.528 111 S HA 0.033 4.506 4.470 0.005 0.000 0.277 111 S C 0.830 175.464 174.600 0.057 0.000 1.297 111 S CA -0.458 57.746 58.200 0.006 0.000 1.052 111 S CB 0.382 63.557 63.200 -0.041 0.000 0.917 111 S HN 0.164 nan 8.310 nan 0.000 0.492 112 D N 2.818 123.175 120.400 -0.070 0.000 2.336 112 D HA 0.067 4.709 4.640 0.005 0.000 0.229 112 D C 0.417 176.732 176.300 0.024 0.000 1.061 112 D CA 0.174 54.095 54.000 -0.132 0.000 0.875 112 D CB -0.080 40.623 40.800 -0.162 0.000 0.904 112 D HN 0.405 nan 8.370 nan 0.000 0.525 113 C N 1.245 120.610 119.300 0.109 0.000 2.405 113 C HA 0.183 4.645 4.460 0.005 0.000 0.365 113 C C 2.329 177.503 174.990 0.305 0.000 1.233 113 C CA -0.312 58.817 59.018 0.186 0.000 2.230 113 C CB 0.718 28.579 27.740 0.202 0.000 2.443 113 C HN 0.334 nan 8.230 nan 0.000 0.556 114 S N 2.298 118.133 115.700 0.224 0.000 2.469 114 S HA -0.147 4.326 4.470 0.005 0.000 0.238 114 S C 1.578 176.179 174.600 0.002 0.000 0.998 114 S CA 1.404 59.668 58.200 0.106 0.000 0.957 114 S CB -0.587 62.650 63.200 0.061 0.000 0.764 114 S HN 1.151 nan 8.310 nan 0.000 0.514 115 S N 1.692 117.442 115.700 0.084 0.000 2.595 115 S HA 0.245 4.717 4.470 0.005 0.000 0.235 115 S C 1.866 176.495 174.600 0.049 0.000 0.974 115 S CA 0.442 58.690 58.200 0.079 0.000 0.942 115 S CB -0.644 62.661 63.200 0.175 0.000 0.766 115 S HN 0.733 nan 8.310 nan 0.000 0.536 116 A N 2.486 125.327 122.820 0.035 0.000 1.958 116 A HA -0.168 4.154 4.320 0.005 0.000 0.221 116 A C 2.226 179.713 177.584 -0.163 0.000 1.178 116 A CA 1.780 53.808 52.037 -0.016 0.000 0.642 116 A CB -0.670 18.425 19.000 0.157 0.000 0.816 116 A HN 0.626 nan 8.150 nan 0.000 0.453 117 K N -0.826 119.418 120.400 -0.260 0.000 2.362 117 K HA 0.073 4.396 4.320 0.005 0.000 0.200 117 K C 1.148 177.667 176.600 -0.135 0.000 1.046 117 K CA 0.755 56.884 56.287 -0.264 0.000 0.952 117 K CB -0.126 32.200 32.500 -0.290 0.000 0.753 117 K HN 0.434 nan 8.250 nan 0.000 0.466 118 A N 0.883 123.661 122.820 -0.069 0.000 2.713 118 A HA 0.196 4.519 4.320 0.005 0.000 0.296 118 A C -0.272 177.325 177.584 0.021 0.000 1.255 118 A CA -0.427 51.599 52.037 -0.019 0.000 0.955 118 A CB -0.162 18.844 19.000 0.010 0.000 1.149 118 A HN 0.291 nan 8.150 nan 0.000 0.538 119 R N -1.460 119.038 120.500 -0.003 0.000 3.641 119 R HA -0.248 4.095 4.340 0.005 0.000 0.286 119 R C 1.133 177.510 176.300 0.129 0.000 1.153 119 R CA 0.761 56.881 56.100 0.033 0.000 0.775 119 R CB -2.335 27.997 30.300 0.053 0.000 1.215 119 R HN 1.707 nan 8.270 nan 0.000 0.474 120 G N -0.081 108.796 108.800 0.129 0.000 2.205 120 G HA2 -0.379 3.584 3.960 0.005 0.000 0.261 120 G HA3 -0.379 3.584 3.960 0.005 0.000 0.261 120 G C -0.093 174.999 174.900 0.320 0.000 0.980 120 G CA 0.285 45.539 45.100 0.257 0.000 0.632 120 G HN 0.594 nan 8.290 nan 0.000 0.533 121 D N 0.159 120.686 120.400 0.213 0.000 2.425 121 D HA 0.422 5.065 4.640 0.005 0.000 0.247 121 D C 1.559 177.957 176.300 0.164 0.000 1.147 121 D CA -0.107 54.001 54.000 0.181 0.000 0.879 121 D CB 0.314 41.183 40.800 0.115 0.000 1.179 121 D HN 0.140 nan 8.370 nan 0.000 0.456 122 L N 3.049 124.383 121.223 0.185 0.000 2.590 122 L HA 0.363 4.706 4.340 0.005 0.000 0.227 122 L C 1.419 178.389 176.870 0.166 0.000 1.099 122 L CA 0.224 55.151 54.840 0.145 0.000 0.872 122 L CB -0.568 41.560 42.059 0.116 0.000 1.088 122 L HN 0.784 nan 8.230 nan 0.000 0.479 123 G N 0.589 109.487 108.800 0.164 0.000 2.725 123 G HA2 -0.105 3.858 3.960 0.005 0.000 0.220 123 G HA3 -0.105 3.858 3.960 0.005 0.000 0.220 123 G C -0.302 174.708 174.900 0.184 0.000 1.357 123 G CA -0.434 44.745 45.100 0.132 0.000 0.866 123 G HN 0.382 nan 8.290 nan 0.000 0.548 124 A N -0.418 122.463 122.820 0.100 0.000 2.302 124 A HA 1.037 5.360 4.320 0.005 0.000 0.285 124 A C -0.171 177.498 177.584 0.141 0.000 1.105 124 A CA 0.691 52.722 52.037 -0.010 0.000 0.816 124 A CB 0.455 19.426 19.000 -0.049 0.000 1.067 124 A HN 2.196 nan 8.150 nan 0.000 0.489 125 F N -0.535 119.442 119.950 0.045 0.000 2.693 125 F HA 0.730 5.259 4.527 0.004 0.000 0.309 125 F C -0.088 175.831 175.800 0.197 0.000 1.129 125 F CA -0.460 57.597 58.000 0.095 0.000 0.948 125 F CB 0.921 39.976 39.000 0.092 0.000 1.315 125 F HN 0.679 nan 8.300 nan 0.000 0.447 126 S N 0.441 116.388 115.700 0.411 0.000 2.759 126 S HA 0.679 5.151 4.470 0.005 0.000 0.310 126 S C -0.507 174.313 174.600 0.368 0.000 1.123 126 S CA -1.248 57.181 58.200 0.383 0.000 0.959 126 S CB 1.534 64.841 63.200 0.177 0.000 1.172 126 S HN 0.836 nan 8.310 nan 0.000 0.539 127 R N -0.331 120.174 120.500 0.009 0.000 2.734 127 R HA 0.428 4.771 4.340 0.005 0.000 0.266 127 R C 1.279 177.588 176.300 0.014 0.000 1.044 127 R CA 1.057 57.101 56.100 -0.093 0.000 1.128 127 R CB -0.042 30.046 30.300 -0.353 0.000 1.010 127 R HN 1.274 nan 8.270 nan 0.000 0.461 128 G N 0.944 109.761 108.800 0.027 0.000 2.176 128 G HA2 -0.274 3.688 3.960 0.005 0.000 0.232 128 G HA3 -0.274 3.688 3.960 0.005 0.000 0.232 128 G C 0.606 175.531 174.900 0.040 0.000 0.986 128 G CA 0.295 45.410 45.100 0.025 0.000 0.643 128 G HN 0.642 nan 8.290 nan 0.000 0.522 129 Q N -0.969 118.874 119.800 0.072 0.000 2.442 129 Q HA 0.417 4.760 4.340 0.005 0.000 0.228 129 Q C 1.273 177.242 176.000 -0.052 0.000 0.902 129 Q CA 0.288 56.108 55.803 0.028 0.000 0.933 129 Q CB 0.355 29.136 28.738 0.073 0.000 1.071 129 Q HN 0.465 nan 8.270 nan 0.000 0.562 130 M N 1.292 120.855 119.600 -0.063 0.000 2.471 130 M HA 0.250 4.732 4.480 0.005 0.000 0.309 130 M C -0.105 176.159 176.300 -0.061 0.000 1.186 130 M CA -0.282 54.917 55.300 -0.168 0.000 1.008 130 M CB 0.904 33.349 32.600 -0.258 0.000 1.551 130 M HN 0.073 nan 8.290 nan 0.000 0.477 131 Q N 1.176 120.922 119.800 -0.089 0.000 2.304 131 Q HA -0.042 4.301 4.340 0.005 0.000 0.301 131 Q C 0.957 176.993 176.000 0.061 0.000 1.063 131 Q CA 0.241 56.040 55.803 -0.008 0.000 0.947 131 Q CB 0.936 29.671 28.738 -0.005 0.000 1.201 131 Q HN 0.393 nan 8.270 nan 0.000 0.389 132 K N 2.909 123.347 120.400 0.064 0.000 2.063 132 K HA -0.151 4.171 4.320 0.005 0.000 0.208 132 K C -0.912 175.747 176.600 0.100 0.000 1.048 132 K CA 1.671 58.005 56.287 0.078 0.000 0.928 132 K CB -0.997 31.535 32.500 0.053 0.000 0.713 132 K HN 0.470 nan 8.250 nan 0.000 0.442 133 P HA -0.128 nan 4.420 nan 0.000 0.218 133 P C 1.275 178.631 177.300 0.093 0.000 1.149 133 P CA 0.963 64.125 63.100 0.103 0.000 0.817 133 P CB -0.086 31.695 31.700 0.137 0.000 0.785 134 F N 0.759 120.672 119.950 -0.061 0.000 2.163 134 F HA -0.095 4.434 4.527 0.004 0.000 0.297 134 F C 2.378 178.174 175.800 -0.006 0.000 1.094 134 F CA 1.289 59.209 58.000 -0.134 0.000 1.290 134 F CB -0.180 38.630 39.000 -0.317 0.000 1.017 134 F HN -0.134 nan 8.300 nan 0.000 0.483 135 E N 0.110 120.494 120.200 0.307 0.000 2.051 135 E HA -0.254 4.099 4.350 0.005 0.000 0.192 135 E C 1.710 178.506 176.600 0.327 0.000 0.991 135 E CA 1.801 58.434 56.400 0.389 0.000 0.799 135 E CB -0.240 29.638 29.700 0.298 0.000 0.748 135 E HN 0.360 nan 8.360 nan 0.000 0.449 136 D N 0.268 120.768 120.400 0.165 0.000 2.117 136 D HA -0.135 4.508 4.640 0.005 0.000 0.197 136 D C 1.835 178.162 176.300 0.045 0.000 0.987 136 D CA 1.445 55.507 54.000 0.103 0.000 0.829 136 D CB -0.348 40.478 40.800 0.043 0.000 0.961 136 D HN 0.324 nan 8.370 nan 0.000 0.460 137 A N 0.417 123.217 122.820 -0.035 0.000 1.902 137 A HA -0.138 4.185 4.320 0.005 0.000 0.217 137 A C 2.449 179.944 177.584 -0.149 0.000 1.181 137 A CA 1.756 53.712 52.037 -0.135 0.000 0.623 137 A CB -0.529 18.354 19.000 -0.195 0.000 0.818 137 A HN 0.147 nan 8.150 nan 0.000 0.443 138 S N -0.832 114.785 115.700 -0.139 0.000 2.356 138 S HA -0.104 4.368 4.470 0.005 0.000 0.223 138 S C 1.508 175.973 174.600 -0.225 0.000 1.032 138 S CA 1.485 59.584 58.200 -0.168 0.000 1.005 138 S CB -0.505 62.726 63.200 0.050 0.000 0.867 138 S HN 0.557 nan 8.310 nan 0.000 0.449 139 F N 1.284 121.206 119.950 -0.047 0.000 2.502 139 F HA 0.152 4.682 4.527 0.005 0.000 0.298 139 F C 2.213 177.972 175.800 -0.070 0.000 1.111 139 F CA 0.532 58.498 58.000 -0.058 0.000 1.445 139 F CB -0.232 38.753 39.000 -0.025 0.000 1.081 139 F HN 0.186 nan 8.300 nan 0.000 0.558 140 A N -0.353 122.485 122.820 0.030 0.000 2.081 140 A HA 0.188 4.510 4.320 0.005 0.000 0.214 140 A C 1.038 178.585 177.584 -0.060 0.000 1.158 140 A CA -0.020 51.993 52.037 -0.039 0.000 0.724 140 A CB -0.492 18.429 19.000 -0.132 0.000 0.826 140 A HN 0.154 nan 8.150 nan 0.000 0.463 141 L N 0.777 121.945 121.223 -0.092 0.000 2.456 141 L HA 0.237 4.579 4.340 0.005 0.000 0.272 141 L C 0.561 177.400 176.870 -0.053 0.000 1.189 141 L CA -0.370 54.427 54.840 -0.073 0.000 0.846 141 L CB 0.448 42.432 42.059 -0.125 0.000 1.111 141 L HN 0.264 nan 8.230 nan 0.000 0.475 142 R N 0.544 121.039 120.500 -0.008 0.000 2.549 142 R HA 0.307 4.650 4.340 0.005 0.000 0.267 142 R C -0.301 175.962 176.300 -0.061 0.000 1.045 142 R CA -0.483 55.600 56.100 -0.028 0.000 1.115 142 R CB 0.843 31.143 30.300 -0.000 0.000 1.121 142 R HN 0.487 nan 8.270 nan 0.000 0.543 143 T N 1.140 115.651 114.554 -0.072 0.000 2.905 143 T HA 0.252 4.605 4.350 0.005 0.000 0.299 143 T C 1.204 175.864 174.700 -0.067 0.000 1.024 143 T CA 1.645 63.695 62.100 -0.084 0.000 1.151 143 T CB 0.325 69.148 68.868 -0.076 0.000 0.987 143 T HN 0.784 nan 8.240 nan 0.000 0.535 144 G N 3.172 111.924 108.800 -0.080 0.000 2.258 144 G HA2 -0.187 3.776 3.960 0.005 0.000 0.233 144 G HA3 -0.187 3.776 3.960 0.005 0.000 0.233 144 G C -0.011 174.850 174.900 -0.065 0.000 1.006 144 G CA -0.165 44.895 45.100 -0.067 0.000 0.620 144 G HN 0.675 nan 8.290 nan 0.000 0.511 145 E N 0.334 120.499 120.200 -0.058 0.000 2.319 145 E HA 0.636 4.988 4.350 0.005 0.000 0.268 145 E C 0.049 176.613 176.600 -0.061 0.000 1.050 145 E CA -0.368 56.016 56.400 -0.026 0.000 0.878 145 E CB 1.297 31.009 29.700 0.020 0.000 1.066 145 E HN 0.347 nan 8.360 nan 0.000 0.406 146 M N 1.786 121.371 119.600 -0.026 0.000 2.528 146 M HA 0.250 4.733 4.480 0.005 0.000 0.321 146 M C -0.339 175.957 176.300 -0.008 0.000 1.153 146 M CA -0.505 54.772 55.300 -0.038 0.000 0.951 146 M CB 1.695 34.293 32.600 -0.004 0.000 1.705 146 M HN 0.606 nan 8.290 nan 0.000 0.451 147 S N 2.519 118.205 115.700 -0.023 0.000 2.645 147 S HA 0.720 5.193 4.470 0.005 0.000 0.266 147 S C 0.337 174.951 174.600 0.023 0.000 1.258 147 S CA -0.398 57.779 58.200 -0.039 0.000 0.990 147 S CB 1.149 64.308 63.200 -0.069 0.000 0.967 147 S HN 0.857 nan 8.310 nan 0.000 0.556 148 G N -0.003 108.804 108.800 0.013 0.000 2.494 148 G HA2 0.503 4.466 3.960 0.005 0.000 0.270 148 G HA3 0.503 4.466 3.960 0.005 0.000 0.270 148 G C -2.903 172.045 174.900 0.081 0.000 1.423 148 G CA -1.767 43.376 45.100 0.071 0.000 1.055 148 G HN 0.608 nan 8.290 nan 0.000 0.536 149 P HA 0.255 nan 4.420 nan 0.000 0.266 149 P C -0.624 176.713 177.300 0.061 0.000 1.215 149 P CA -0.063 63.049 63.100 0.020 0.000 0.763 149 P CB 1.055 32.760 31.700 0.009 0.000 0.806 150 V N 5.792 125.732 119.914 0.043 0.000 2.448 150 V HA 0.376 4.499 4.120 0.005 0.000 0.295 150 V C -0.186 176.024 176.094 0.195 0.000 1.025 150 V CA -0.414 61.989 62.300 0.171 0.000 0.859 150 V CB 0.710 32.594 31.823 0.102 0.000 0.988 150 V HN 0.316 nan 8.190 nan 0.000 0.431 151 F N 3.350 123.430 119.950 0.216 0.000 2.408 151 F HA 0.686 5.216 4.527 0.005 0.000 0.344 151 F C 0.811 176.757 175.800 0.244 0.000 1.112 151 F CA -0.266 57.880 58.000 0.243 0.000 1.096 151 F CB 1.927 41.029 39.000 0.170 0.000 1.129 151 F HN 0.616 nan 8.300 nan 0.000 0.486 152 T N -2.159 112.658 114.554 0.439 0.000 2.742 152 T HA 0.304 4.657 4.350 0.005 0.000 0.282 152 T C 0.414 175.270 174.700 0.261 0.000 1.025 152 T CA -0.791 61.501 62.100 0.321 0.000 1.020 152 T CB 1.427 70.486 68.868 0.319 0.000 1.317 152 T HN 0.322 nan 8.240 nan 0.000 0.538 153 D N 0.447 120.953 120.400 0.178 0.000 2.310 153 D HA 0.020 4.663 4.640 0.005 0.000 0.212 153 D C 1.956 178.300 176.300 0.073 0.000 0.965 153 D CA 0.830 54.904 54.000 0.123 0.000 0.879 153 D CB -0.179 40.672 40.800 0.084 0.000 0.921 153 D HN 0.480 nan 8.370 nan 0.000 0.510 154 S N -0.686 115.075 115.700 0.102 0.000 2.436 154 S HA 0.277 4.749 4.470 0.005 0.000 0.228 154 S C 1.263 175.789 174.600 -0.122 0.000 1.014 154 S CA 0.655 58.866 58.200 0.019 0.000 0.950 154 S CB 0.711 63.963 63.200 0.086 0.000 0.784 154 S HN 0.501 nan 8.310 nan 0.000 0.504 155 G N 0.499 109.242 108.800 -0.095 0.000 2.347 155 G HA2 0.168 4.131 3.960 0.005 0.000 0.224 155 G HA3 0.168 4.131 3.960 0.005 0.000 0.224 155 G C -1.727 173.120 174.900 -0.087 0.000 1.318 155 G CA -0.953 43.999 45.100 -0.247 0.000 1.016 155 G HN 0.181 nan 8.290 nan 0.000 0.469 156 I N 1.637 122.093 120.570 -0.189 0.000 2.441 156 I HA 0.465 4.637 4.170 0.005 0.000 0.295 156 I C -0.368 175.622 176.117 -0.212 0.000 0.994 156 I CA -0.853 60.307 61.300 -0.233 0.000 1.144 156 I CB 1.849 39.629 38.000 -0.367 0.000 1.314 156 I HN 0.405 nan 8.210 nan 0.000 0.445 157 H N 6.049 125.128 119.070 0.016 0.000 2.529 157 H HA 0.564 5.123 4.556 0.005 0.000 0.348 157 H C -0.791 174.610 175.328 0.123 0.000 1.152 157 H CA -0.692 55.454 56.048 0.163 0.000 1.202 157 H CB 2.754 32.752 29.762 0.392 0.000 1.562 157 H HN 0.363 nan 8.280 nan 0.000 0.515 158 I N 3.630 124.380 120.570 0.299 0.000 2.354 158 I HA 0.243 4.416 4.170 0.005 0.000 0.292 158 I C -0.072 176.291 176.117 0.410 0.000 0.989 158 I CA -0.351 61.135 61.300 0.310 0.000 1.188 158 I CB 1.231 39.440 38.000 0.347 0.000 1.342 158 I HN 0.261 nan 8.210 nan 0.000 0.457 159 I N 6.843 127.537 120.570 0.208 0.000 2.404 159 I HA 0.367 4.540 4.170 0.005 0.000 0.293 159 I C -0.861 175.205 176.117 -0.086 0.000 0.992 159 I CA -0.778 60.570 61.300 0.079 0.000 1.149 159 I CB 1.959 39.822 38.000 -0.229 0.000 1.315 159 I HN 0.341 nan 8.210 nan 0.000 0.446 160 L N 6.944 128.010 121.223 -0.261 0.000 2.305 160 L HA 0.492 4.834 4.340 0.005 0.000 0.284 160 L C -0.143 176.578 176.870 -0.249 0.000 1.013 160 L CA -0.296 54.298 54.840 -0.410 0.000 0.819 160 L CB 1.278 42.776 42.059 -0.934 0.000 1.227 160 L HN 0.550 nan 8.230 nan 0.000 0.417 161 R N 2.280 122.661 120.500 -0.198 0.000 2.234 161 R HA 0.298 4.641 4.340 0.005 0.000 0.324 161 R C 0.503 176.706 176.300 -0.162 0.000 1.054 161 R CA 0.681 56.673 56.100 -0.179 0.000 0.912 161 R CB 0.784 30.971 30.300 -0.189 0.000 1.030 161 R HN 0.899 nan 8.270 nan 0.000 0.455 162 T N -0.087 114.381 114.554 -0.144 0.000 3.015 162 T HA 0.221 4.574 4.350 0.005 0.000 0.250 162 T C 0.214 174.850 174.700 -0.107 0.000 1.057 162 T CA 0.082 62.114 62.100 -0.113 0.000 1.066 162 T CB 0.307 69.126 68.868 -0.081 0.000 0.959 162 T HN 0.638 nan 8.240 nan 0.000 0.488 163 E N 0.000 120.117 120.200 -0.139 0.000 2.725 163 E HA 0.000 4.353 4.350 0.005 0.000 0.291 163 E CA 0.000 56.321 56.400 -0.132 0.000 0.976 163 E CB 0.000 29.634 29.700 -0.111 0.000 0.812 163 E HN 0.000 nan 8.360 nan 0.000 0.440