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 2ntk_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYLGRILAVG RNSNGSFVAY RVSSRSFPNR TTSIQEERVA VVPVEGHERD DATA SEQUENCE VFRNPYIAYN CIRIVGDTAV VSNGSHTDTI ADKVALGMNL RDAIGLSLLA DATA SEQUENCE MDYEKDELNT PRIAAAINGS EAFIGIVTAD GLMVSRVPEE TPVYISTYEQ DATA SEQUENCE TEPAATEFKA GSPEEAAEFI LKGGEFAAFT HPVTAAAAFN DGEGWNLATR DATA SEQUENCE EM 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.509 176.300 0.348 0.000 1.140 1 M CA 0.000 55.465 55.300 0.276 0.000 0.988 1 M CB 0.000 32.729 32.600 0.215 0.000 1.302 2 Y N 2.372 122.782 120.300 0.184 0.000 2.425 2 Y HA 0.509 4.672 4.550 -0.646 0.000 0.347 2 Y C 0.494 176.500 175.900 0.177 0.000 0.976 2 Y CA -0.256 57.972 58.100 0.212 0.000 1.190 2 Y CB 0.599 39.180 38.460 0.202 0.000 1.136 2 Y HN 0.077 nan 8.280 nan 0.000 0.517 3 L N 5.668 126.719 121.223 -0.288 0.000 2.585 3 L HA 0.346 4.300 4.340 -0.643 0.000 0.226 3 L C 1.474 178.069 176.870 -0.458 0.000 1.113 3 L CA 0.878 55.519 54.840 -0.332 0.000 0.876 3 L CB -0.553 41.250 42.059 -0.426 0.000 1.072 3 L HN 1.047 nan 8.230 nan 0.000 0.468 4 G N -0.011 108.266 108.800 -0.871 0.000 2.531 4 G HA2 -0.324 3.250 3.960 -0.643 0.000 0.274 4 G HA3 -0.324 3.250 3.960 -0.643 0.000 0.274 4 G C -0.008 174.710 174.900 -0.303 0.000 1.159 4 G CA -0.235 44.517 45.100 -0.580 0.000 0.969 4 G HN 0.206 nan 8.290 nan 0.000 0.554 5 R N 0.249 120.584 120.500 -0.274 0.000 2.390 5 R HA 0.735 4.689 4.340 -0.643 0.000 0.291 5 R C 0.342 176.516 176.300 -0.210 0.000 1.070 5 R CA -0.005 55.969 56.100 -0.211 0.000 1.014 5 R CB 0.399 30.659 30.300 -0.066 0.000 1.007 5 R HN 0.549 nan 8.270 nan 0.000 0.466 6 I N 3.933 124.348 120.570 -0.258 0.000 2.689 6 I HA 0.499 4.283 4.170 -0.643 0.000 0.299 6 I C -1.066 175.021 176.117 -0.051 0.000 1.059 6 I CA -1.410 59.840 61.300 -0.083 0.000 1.055 6 I CB 1.742 39.752 38.000 0.017 0.000 1.243 6 I HN 0.346 nan 8.210 nan 0.000 0.425 7 L N 3.060 124.372 121.223 0.148 0.000 2.434 7 L HA 1.068 5.022 4.340 -0.643 0.000 0.260 7 L C -0.981 176.028 176.870 0.232 0.000 0.983 7 L CA -0.560 54.409 54.840 0.216 0.000 0.820 7 L CB 1.884 44.108 42.059 0.275 0.000 1.361 7 L HN 0.655 nan 8.230 nan 0.000 0.410 8 A N 1.681 124.605 122.820 0.172 0.000 2.454 8 A HA 0.965 4.899 4.320 -0.643 0.000 0.302 8 A C -1.310 176.245 177.584 -0.048 0.000 1.079 8 A CA -0.476 51.655 52.037 0.158 0.000 0.731 8 A CB 2.126 21.212 19.000 0.144 0.000 1.299 8 A HN 1.670 nan 8.150 nan 0.000 0.413 9 V N 0.490 120.287 119.914 -0.195 0.000 3.048 9 V HA 0.909 4.644 4.120 -0.643 0.000 0.303 9 V C -0.024 175.691 176.094 -0.631 0.000 1.214 9 V CA 0.909 62.906 62.300 -0.505 0.000 0.984 9 V CB 1.909 33.583 31.823 -0.248 0.000 1.054 9 V HN 2.559 nan 8.190 nan 0.000 0.430 10 G N 5.275 113.507 108.800 -0.947 0.000 2.350 10 G HA2 0.378 3.952 3.960 -0.643 0.000 0.276 10 G HA3 0.378 3.952 3.960 -0.643 0.000 0.276 10 G C -1.688 172.918 174.900 -0.491 0.000 1.313 10 G CA -0.687 44.083 45.100 -0.551 0.000 0.903 10 G HN 0.890 nan 8.290 nan 0.000 0.490 11 R N 0.077 120.518 120.500 -0.099 0.000 2.771 11 R HA 0.666 4.620 4.340 -0.643 0.000 0.274 11 R C -0.631 175.789 176.300 0.201 0.000 0.987 11 R CA -0.898 55.233 56.100 0.051 0.000 0.908 11 R CB 2.139 32.428 30.300 -0.018 0.000 1.213 11 R HN 0.854 nan 8.270 nan 0.000 0.468 12 N N -1.457 117.387 118.700 0.240 0.000 3.102 12 N HA 0.106 4.460 4.740 -0.643 0.000 0.299 12 N C 0.333 175.930 175.510 0.145 0.000 1.482 12 N CA -0.797 52.379 53.050 0.210 0.000 0.785 12 N CB 0.419 39.060 38.487 0.256 0.000 1.680 12 N HN 0.407 nan 8.380 nan 0.000 0.594 13 S N -1.136 114.632 115.700 0.112 0.000 2.440 13 S HA -0.122 3.962 4.470 -0.643 0.000 0.238 13 S C 0.673 175.333 174.600 0.100 0.000 1.010 13 S CA 0.759 59.008 58.200 0.081 0.000 0.972 13 S CB -0.672 62.561 63.200 0.055 0.000 0.774 13 S HN 0.573 nan 8.310 nan 0.000 0.501 14 N N 1.629 120.430 118.700 0.169 0.000 2.405 14 N HA 0.324 4.678 4.740 -0.643 0.000 0.175 14 N C 0.979 176.681 175.510 0.321 0.000 1.051 14 N CA 0.921 54.113 53.050 0.237 0.000 0.899 14 N CB 0.668 39.303 38.487 0.248 0.000 1.000 14 N HN 0.647 nan 8.380 nan 0.000 0.451 15 G N -0.165 108.759 108.800 0.206 0.000 2.350 15 G HA2 0.131 3.705 3.960 -0.643 0.000 0.276 15 G HA3 0.131 3.705 3.960 -0.643 0.000 0.276 15 G C -1.521 173.209 174.900 -0.283 0.000 1.313 15 G CA -0.287 44.737 45.100 -0.126 0.000 0.903 15 G HN 0.189 nan 8.290 nan 0.000 0.490 16 S N -0.879 114.495 115.700 -0.542 0.000 2.638 16 S HA 0.959 5.043 4.470 -0.643 0.000 0.298 16 S C -0.522 173.879 174.600 -0.333 0.000 1.111 16 S CA 0.034 58.031 58.200 -0.339 0.000 1.027 16 S CB 1.805 64.862 63.200 -0.239 0.000 1.064 16 S HN 2.102 nan 8.310 nan 0.000 0.525 17 F N -1.323 118.583 119.950 -0.072 0.000 2.817 17 F HA 0.774 4.914 4.527 -0.645 0.000 0.317 17 F C -1.665 174.180 175.800 0.074 0.000 1.168 17 F CA -1.309 56.766 58.000 0.125 0.000 0.911 17 F CB 1.009 40.070 39.000 0.102 0.000 1.337 17 F HN 0.700 nan 8.300 nan 0.000 0.464 18 V N -0.831 119.209 119.914 0.211 0.000 2.888 18 V HA 1.015 4.749 4.120 -0.643 0.000 0.309 18 V C -1.007 175.244 176.094 0.261 0.000 1.114 18 V CA -0.542 61.783 62.300 0.040 0.000 0.940 18 V CB 0.781 32.547 31.823 -0.095 0.000 1.021 18 V HN 1.836 nan 8.190 nan 0.000 0.426 19 A N 3.351 126.300 122.820 0.214 0.000 2.435 19 A HA 0.939 4.873 4.320 -0.643 0.000 0.304 19 A C -1.792 175.935 177.584 0.237 0.000 1.064 19 A CA -0.725 51.450 52.037 0.230 0.000 0.727 19 A CB 2.033 21.160 19.000 0.213 0.000 1.284 19 A HN 1.643 nan 8.150 nan 0.000 0.415 20 Y N 0.827 121.174 120.300 0.077 0.000 2.492 20 Y HA 0.712 4.876 4.550 -0.645 0.000 0.346 20 Y C -0.374 175.562 175.900 0.060 0.000 0.997 20 Y CA -0.652 57.486 58.100 0.062 0.000 1.025 20 Y CB 1.747 40.243 38.460 0.061 0.000 1.263 20 Y HN 0.837 nan 8.280 nan 0.000 0.454 21 R N 4.867 125.008 120.500 -0.599 0.000 2.574 21 R HA 0.697 4.651 4.340 -0.643 0.000 0.288 21 R C -2.272 173.729 176.300 -0.498 0.000 1.004 21 R CA -0.696 55.179 56.100 -0.375 0.000 0.895 21 R CB 1.656 31.852 30.300 -0.173 0.000 1.191 21 R HN 0.568 nan 8.270 nan 0.000 0.444 22 V N 3.417 123.200 119.914 -0.218 0.000 2.383 22 V HA 0.350 4.084 4.120 -0.643 0.000 0.275 22 V C -0.299 175.819 176.094 0.040 0.000 1.036 22 V CA -0.216 62.045 62.300 -0.065 0.000 0.889 22 V CB 1.537 33.414 31.823 0.090 0.000 0.985 22 V HN 0.771 nan 8.190 nan 0.000 0.459 23 S N 3.413 119.165 115.700 0.086 0.000 2.482 23 S HA 0.769 4.853 4.470 -0.643 0.000 0.303 23 S C -0.390 174.420 174.600 0.350 0.000 1.091 23 S CA -0.531 57.808 58.200 0.232 0.000 1.057 23 S CB 1.769 65.094 63.200 0.208 0.000 1.031 23 S HN 0.780 nan 8.310 nan 0.000 0.485 24 S N 1.174 117.113 115.700 0.398 0.000 2.535 24 S HA 0.487 4.571 4.470 -0.643 0.000 0.272 24 S C 0.026 174.691 174.600 0.109 0.000 1.149 24 S CA -0.683 57.720 58.200 0.339 0.000 0.888 24 S CB 1.200 64.571 63.200 0.285 0.000 1.110 24 S HN 0.710 nan 8.310 nan 0.000 0.463 25 R N 1.038 121.493 120.500 -0.074 0.000 2.121 25 R HA 0.132 4.087 4.340 -0.643 0.000 0.206 25 R C 2.005 178.203 176.300 -0.169 0.000 1.094 25 R CA 1.104 57.011 56.100 -0.322 0.000 1.055 25 R CB -0.329 29.608 30.300 -0.604 0.000 0.964 25 R HN 0.695 nan 8.270 nan 0.000 0.473 26 S N -0.325 115.305 115.700 -0.117 0.000 2.528 26 S HA 0.116 4.200 4.470 -0.643 0.000 0.219 26 S C 0.426 174.680 174.600 -0.576 0.000 0.985 26 S CA 0.221 58.244 58.200 -0.296 0.000 0.914 26 S CB 0.205 63.242 63.200 -0.271 0.000 0.776 26 S HN 0.130 nan 8.310 nan 0.000 0.526 27 F N 2.022 121.992 119.950 0.033 0.000 2.593 27 F HA 0.421 4.571 4.527 -0.628 0.000 0.336 27 F C -2.139 173.674 175.800 0.021 0.000 1.491 27 F CA -1.820 56.197 58.000 0.029 0.000 1.114 27 F CB 1.864 40.906 39.000 0.070 0.000 1.468 27 F HN 0.031 nan 8.300 nan 0.000 0.579 28 P HA -0.023 nan 4.420 nan 0.000 0.240 28 P C -0.273 177.038 177.300 0.018 0.000 1.190 28 P CA 0.715 63.853 63.100 0.064 0.000 0.781 28 P CB 0.140 31.860 31.700 0.034 0.000 0.931 29 N N 0.759 119.425 118.700 -0.057 0.000 3.259 29 N HA 0.155 4.509 4.740 -0.643 0.000 0.308 29 N C 0.066 175.556 175.510 -0.035 0.000 1.334 29 N CA -0.169 52.790 53.050 -0.151 0.000 1.202 29 N CB -0.047 38.070 38.487 -0.617 0.000 1.485 29 N HN 0.108 nan 8.380 nan 0.000 0.549 30 R N -0.426 120.090 120.500 0.027 0.000 2.808 30 R HA 0.559 4.513 4.340 -0.643 0.000 0.272 30 R C -0.679 175.643 176.300 0.037 0.000 0.995 30 R CA -0.693 55.430 56.100 0.039 0.000 0.917 30 R CB 2.231 32.563 30.300 0.053 0.000 1.217 30 R HN 0.036 nan 8.270 nan 0.000 0.471 31 T N -0.297 114.271 114.554 0.023 0.000 2.812 31 T HA 0.478 4.442 4.350 -0.643 0.000 0.294 31 T C -1.123 173.580 174.700 0.005 0.000 1.159 31 T CA -0.515 61.599 62.100 0.023 0.000 1.008 31 T CB 1.724 70.608 68.868 0.027 0.000 1.289 31 T HN 0.664 nan 8.240 nan 0.000 0.514 32 T N 0.133 114.696 114.554 0.015 0.000 2.859 32 T HA 0.721 4.685 4.350 -0.643 0.000 0.281 32 T C -0.436 174.264 174.700 0.000 0.000 1.005 32 T CA -0.791 61.312 62.100 0.005 0.000 1.025 32 T CB 1.457 70.348 68.868 0.039 0.000 0.977 32 T HN 0.531 nan 8.240 nan 0.000 0.458 33 S N 1.771 117.461 115.700 -0.017 0.000 2.557 33 S HA 0.600 4.684 4.470 -0.643 0.000 0.291 33 S C -0.681 173.912 174.600 -0.011 0.000 1.116 33 S CA -0.944 57.249 58.200 -0.011 0.000 0.992 33 S CB 0.343 63.530 63.200 -0.020 0.000 1.028 33 S HN 0.692 nan 8.310 nan 0.000 0.484 34 I N 4.760 125.332 120.570 0.003 0.000 2.342 34 I HA 0.404 4.188 4.170 -0.643 0.000 0.291 34 I C 0.248 176.366 176.117 0.003 0.000 1.010 34 I CA -0.412 60.892 61.300 0.007 0.000 1.308 34 I CB 1.143 39.156 38.000 0.022 0.000 1.400 34 I HN 0.563 nan 8.210 nan 0.000 0.488 35 Q N 3.927 123.725 119.800 -0.003 0.000 2.892 35 Q HA 0.314 4.268 4.340 -0.643 0.000 0.307 35 Q C -0.772 175.228 176.000 0.000 0.000 1.039 35 Q CA -0.945 54.855 55.803 -0.003 0.000 0.792 35 Q CB 1.066 29.796 28.738 -0.013 0.000 1.504 35 Q HN 0.504 nan 8.270 nan 0.000 0.487 36 E N 1.754 121.955 120.200 0.000 0.000 2.491 36 E HA -0.103 3.861 4.350 -0.643 0.000 0.250 36 E C -0.453 176.146 176.600 -0.001 0.000 1.061 36 E CA 0.392 56.795 56.400 0.005 0.000 0.942 36 E CB 0.132 29.834 29.700 0.004 0.000 0.957 36 E HN 0.331 nan 8.360 nan 0.000 0.480 37 E N 1.625 121.829 120.200 0.007 0.000 2.722 37 E HA -0.270 3.694 4.350 -0.643 0.000 0.265 37 E C -0.452 176.131 176.600 -0.029 0.000 1.081 37 E CA 1.431 57.830 56.400 -0.002 0.000 0.781 37 E CB -1.581 28.116 29.700 -0.005 0.000 1.372 37 E HN 0.790 nan 8.360 nan 0.000 0.423 38 R N -2.701 117.784 120.500 -0.025 0.000 2.712 38 R HA 0.665 4.620 4.340 -0.643 0.000 0.272 38 R C -1.151 175.128 176.300 -0.035 0.000 1.032 38 R CA -0.964 55.109 56.100 -0.045 0.000 0.874 38 R CB 1.395 31.664 30.300 -0.053 0.000 1.256 38 R HN -0.097 nan 8.270 nan 0.000 0.468 39 V N 0.710 120.593 119.914 -0.051 0.000 2.531 39 V HA 0.784 4.518 4.120 -0.643 0.000 0.301 39 V C -0.455 175.590 176.094 -0.082 0.000 1.034 39 V CA -0.552 61.722 62.300 -0.043 0.000 0.865 39 V CB 1.487 33.300 31.823 -0.017 0.000 0.995 39 V HN 0.976 nan 8.190 nan 0.000 0.424 40 A N 4.080 126.847 122.820 -0.090 0.000 2.340 40 A HA 0.885 4.820 4.320 -0.643 0.000 0.331 40 A C -0.757 176.712 177.584 -0.192 0.000 1.140 40 A CA -0.634 51.311 52.037 -0.154 0.000 0.801 40 A CB 1.758 20.683 19.000 -0.124 0.000 1.234 40 A HN 0.658 nan 8.150 nan 0.000 0.469 41 V N 2.648 122.338 119.914 -0.373 0.000 2.383 41 V HA 0.526 4.261 4.120 -0.643 0.000 0.275 41 V C 0.004 175.911 176.094 -0.313 0.000 1.036 41 V CA -0.050 62.028 62.300 -0.370 0.000 0.889 41 V CB 0.735 32.147 31.823 -0.686 0.000 0.985 41 V HN 1.036 nan 8.190 nan 0.000 0.459 42 V N 3.834 123.654 119.914 -0.156 0.000 3.159 42 V HA 0.762 4.496 4.120 -0.643 0.000 0.308 42 V C -2.999 173.073 176.094 -0.036 0.000 1.190 42 V CA -2.910 59.329 62.300 -0.103 0.000 1.037 42 V CB 2.254 34.033 31.823 -0.073 0.000 1.060 42 V HN 0.583 nan 8.190 nan 0.000 0.437 43 P HA 0.337 nan 4.420 nan 0.000 0.272 43 P C -0.129 177.218 177.300 0.077 0.000 1.223 43 P CA -0.094 63.041 63.100 0.059 0.000 0.784 43 P CB 0.795 32.553 31.700 0.098 0.000 0.923 44 V N -0.506 119.476 119.914 0.113 0.000 3.133 44 V HA 0.244 3.978 4.120 -0.643 0.000 0.305 44 V C 0.496 176.683 176.094 0.154 0.000 1.084 44 V CA -0.796 61.576 62.300 0.120 0.000 1.089 44 V CB 0.152 32.052 31.823 0.129 0.000 1.073 44 V HN 0.566 nan 8.190 nan 0.000 0.477 45 E N 1.439 121.700 120.200 0.101 0.000 2.608 45 E HA 0.260 4.224 4.350 -0.643 0.000 0.259 45 E C 1.196 177.824 176.600 0.047 0.000 0.951 45 E CA 1.039 57.479 56.400 0.067 0.000 0.945 45 E CB -0.135 29.591 29.700 0.043 0.000 0.916 45 E HN 1.657 nan 8.360 nan 0.000 0.477 46 G N 4.421 113.211 108.800 -0.016 0.000 2.175 46 G HA2 -0.247 3.327 3.960 -0.643 0.000 0.244 46 G HA3 -0.247 3.327 3.960 -0.643 0.000 0.244 46 G C 0.443 175.135 174.900 -0.347 0.000 0.982 46 G CA 0.297 45.299 45.100 -0.164 0.000 0.641 46 G HN 0.745 nan 8.290 nan 0.000 0.527 47 H N -0.260 118.847 119.070 0.062 0.000 2.885 47 H HA 0.233 4.397 4.556 -0.653 0.000 0.254 47 H C 1.759 177.141 175.328 0.090 0.000 1.185 47 H CA 0.493 56.590 56.048 0.081 0.000 1.029 47 H CB 0.644 30.459 29.762 0.087 0.000 1.743 47 H HN 0.441 nan 8.280 nan 0.000 0.632 48 E N 1.230 121.520 120.200 0.149 0.000 2.147 48 E HA -0.151 3.814 4.350 -0.643 0.000 0.199 48 E C 1.897 178.602 176.600 0.174 0.000 1.005 48 E CA 0.927 57.404 56.400 0.129 0.000 0.810 48 E CB -0.045 29.724 29.700 0.114 0.000 0.736 48 E HN 0.295 nan 8.360 nan 0.000 0.460 49 R N 0.771 121.411 120.500 0.233 0.000 2.341 49 R HA -0.096 3.858 4.340 -0.643 0.000 0.213 49 R C 0.884 177.374 176.300 0.317 0.000 1.082 49 R CA 0.836 57.156 56.100 0.366 0.000 1.017 49 R CB -0.116 30.334 30.300 0.251 0.000 0.860 49 R HN 0.247 nan 8.270 nan 0.000 0.473 50 D N 0.349 120.884 120.400 0.225 0.000 2.218 50 D HA -0.122 4.132 4.640 -0.643 0.000 0.204 50 D C 1.948 178.282 176.300 0.058 0.000 0.976 50 D CA 1.185 55.317 54.000 0.220 0.000 0.853 50 D CB -0.045 40.926 40.800 0.285 0.000 0.939 50 D HN 0.195 nan 8.370 nan 0.000 0.481 51 V N -1.601 118.257 119.914 -0.094 0.000 2.720 51 V HA -0.165 3.569 4.120 -0.643 0.000 0.256 51 V C 1.815 177.675 176.094 -0.388 0.000 1.082 51 V CA 1.227 63.342 62.300 -0.309 0.000 1.101 51 V CB -1.181 30.364 31.823 -0.464 0.000 0.693 51 V HN -0.013 nan 8.190 nan 0.000 0.479 52 F N 0.304 120.257 119.950 0.005 0.000 2.789 52 F HA 0.338 4.860 4.527 -0.007 0.000 0.300 52 F C 2.501 178.307 175.800 0.011 0.000 1.132 52 F CA 0.387 58.387 58.000 -0.000 0.000 1.404 52 F CB -0.112 38.895 39.000 0.012 0.000 1.114 52 F HN 0.019 nan 8.300 nan 0.000 0.584 53 R N -0.614 119.984 120.500 0.164 0.000 2.156 53 R HA 0.098 4.052 4.340 -0.643 0.000 0.207 53 R C 0.283 176.636 176.300 0.090 0.000 1.040 53 R CA 0.448 56.645 56.100 0.163 0.000 1.013 53 R CB 0.149 30.601 30.300 0.253 0.000 0.931 53 R HN -0.002 nan 8.270 nan 0.000 0.465 54 N N 0.107 118.781 118.700 -0.044 0.000 2.478 54 N HA 0.114 4.468 4.740 -0.643 0.000 0.291 54 N C -2.468 172.869 175.510 -0.287 0.000 1.090 54 N CA -1.561 51.385 53.050 -0.173 0.000 0.911 54 N CB 2.292 40.585 38.487 -0.323 0.000 1.546 54 N HN -0.190 nan 8.380 nan 0.000 0.500 55 P HA 0.053 nan 4.420 nan 0.000 0.245 55 P C -0.001 177.039 177.300 -0.433 0.000 1.212 55 P CA 0.648 63.468 63.100 -0.467 0.000 0.774 55 P CB -0.111 31.246 31.700 -0.572 0.000 0.999 56 Y N -0.234 120.022 120.300 -0.073 0.000 2.531 56 Y HA 0.285 4.460 4.550 -0.626 0.000 0.249 56 Y C 2.171 178.096 175.900 0.042 0.000 1.168 56 Y CA -0.574 57.507 58.100 -0.032 0.000 1.226 56 Y CB -0.067 38.370 38.460 -0.039 0.000 1.177 56 Y HN -0.114 nan 8.280 nan 0.000 0.527 57 I N -2.478 118.126 120.570 0.055 0.000 3.783 57 I HA 0.476 4.260 4.170 -0.643 0.000 0.310 57 I C 0.725 176.883 176.117 0.069 0.000 1.274 57 I CA -0.129 61.200 61.300 0.049 0.000 1.294 57 I CB 0.324 38.137 38.000 -0.312 0.000 1.051 57 I HN -0.030 nan 8.210 nan 0.000 0.435 58 A N 1.430 124.285 122.820 0.059 0.000 2.330 58 A HA 0.797 4.731 4.320 -0.643 0.000 0.313 58 A C -1.052 176.523 177.584 -0.015 0.000 1.124 58 A CA -0.373 51.586 52.037 -0.131 0.000 0.774 58 A CB 0.684 19.605 19.000 -0.132 0.000 1.198 58 A HN 0.504 nan 8.150 nan 0.000 0.465 59 Y N -0.458 119.804 120.300 -0.064 0.000 2.810 59 Y HA 0.448 4.608 4.550 -0.650 0.000 0.355 59 Y C -1.113 174.721 175.900 -0.110 0.000 1.211 59 Y CA -1.642 56.407 58.100 -0.085 0.000 1.112 59 Y CB 0.402 38.811 38.460 -0.086 0.000 1.383 59 Y HN 0.428 nan 8.280 nan 0.000 0.458 60 N N 0.963 119.680 118.700 0.028 0.000 2.458 60 N HA 0.264 4.618 4.740 -0.643 0.000 0.270 60 N C 0.469 175.975 175.510 -0.008 0.000 1.102 60 N CA 0.176 53.192 53.050 -0.057 0.000 0.967 60 N CB 1.520 39.968 38.487 -0.064 0.000 1.078 60 N HN 0.953 nan 8.380 nan 0.000 0.471 61 C N 1.408 120.629 119.300 -0.131 0.000 2.735 61 C HA 0.491 4.565 4.460 -0.643 0.000 0.271 61 C C 0.744 175.545 174.990 -0.315 0.000 1.281 61 C CA -0.407 58.425 59.018 -0.311 0.000 1.719 61 C CB -0.778 26.605 27.740 -0.595 0.000 2.024 61 C HN 0.566 nan 8.230 nan 0.000 0.566 62 I N 1.156 121.611 120.570 -0.191 0.000 2.656 62 I HA 0.528 4.313 4.170 -0.643 0.000 0.292 62 I C -0.902 175.129 176.117 -0.144 0.000 1.144 62 I CA -0.454 60.748 61.300 -0.164 0.000 1.038 62 I CB 1.673 39.608 38.000 -0.108 0.000 1.244 62 I HN 0.044 nan 8.210 nan 0.000 0.420 63 R N 5.778 126.176 120.500 -0.170 0.000 2.621 63 R HA 0.596 4.550 4.340 -0.643 0.000 0.284 63 R C -1.403 174.777 176.300 -0.200 0.000 0.998 63 R CA -0.870 55.141 56.100 -0.149 0.000 0.895 63 R CB 2.759 32.981 30.300 -0.130 0.000 1.195 63 R HN 0.420 nan 8.270 nan 0.000 0.450 64 I N 4.151 124.621 120.570 -0.166 0.000 2.362 64 I HA 0.287 4.071 4.170 -0.643 0.000 0.289 64 I C 0.219 176.267 176.117 -0.114 0.000 0.994 64 I CA -0.860 60.314 61.300 -0.210 0.000 1.158 64 I CB 1.652 39.569 38.000 -0.138 0.000 1.315 64 I HN 0.248 nan 8.210 nan 0.000 0.451 65 V N 3.497 123.342 119.914 -0.116 0.000 2.357 65 V HA 0.876 4.610 4.120 -0.643 0.000 0.281 65 V C 0.638 176.729 176.094 -0.005 0.000 1.015 65 V CA -0.029 62.242 62.300 -0.049 0.000 0.827 65 V CB 0.441 32.231 31.823 -0.055 0.000 1.018 65 V HN 1.058 nan 8.190 nan 0.000 0.432 66 G N 5.159 113.981 108.800 0.036 0.000 2.629 66 G HA2 -0.373 3.201 3.960 -0.643 0.000 0.313 66 G HA3 -0.373 3.201 3.960 -0.643 0.000 0.313 66 G C 0.618 175.614 174.900 0.160 0.000 1.217 66 G CA 0.926 46.072 45.100 0.076 0.000 0.994 66 G HN 1.288 nan 8.290 nan 0.000 0.549 67 D N 0.793 121.290 120.400 0.162 0.000 2.340 67 D HA 0.158 4.412 4.640 -0.643 0.000 0.220 67 D C 0.868 177.397 176.300 0.382 0.000 1.039 67 D CA 1.264 55.430 54.000 0.276 0.000 0.866 67 D CB -0.254 40.640 40.800 0.156 0.000 0.913 67 D HN 0.416 nan 8.370 nan 0.000 0.523 68 T N 0.606 115.243 114.554 0.138 0.000 2.824 68 T HA 0.633 4.597 4.350 -0.643 0.000 0.280 68 T C -0.383 174.088 174.700 -0.381 0.000 0.995 68 T CA -0.618 61.468 62.100 -0.024 0.000 1.009 68 T CB 1.847 70.691 68.868 -0.039 0.000 0.955 68 T HN 0.231 nan 8.240 nan 0.000 0.452 69 A N 2.767 125.208 122.820 -0.633 0.000 2.318 69 A HA 0.770 4.705 4.320 -0.643 0.000 0.324 69 A C -0.603 176.709 177.584 -0.453 0.000 1.170 69 A CA -0.608 50.892 52.037 -0.896 0.000 0.810 69 A CB 0.800 18.764 19.000 -1.727 0.000 1.198 69 A HN 0.673 nan 8.150 nan 0.000 0.484 70 V N 2.406 122.115 119.914 -0.343 0.000 2.604 70 V HA 0.691 4.425 4.120 -0.643 0.000 0.305 70 V C -0.471 175.496 176.094 -0.211 0.000 1.043 70 V CA -0.584 61.583 62.300 -0.222 0.000 0.888 70 V CB 1.538 33.258 31.823 -0.172 0.000 0.995 70 V HN 0.869 nan 8.190 nan 0.000 0.429 71 V N 4.054 123.867 119.914 -0.170 0.000 2.841 71 V HA 0.976 4.710 4.120 -0.643 0.000 0.310 71 V C -0.515 175.477 176.094 -0.171 0.000 1.090 71 V CA 0.455 62.653 62.300 -0.170 0.000 0.930 71 V CB 2.300 34.072 31.823 -0.085 0.000 1.014 71 V HN 1.259 nan 8.190 nan 0.000 0.425 72 S N 4.010 119.528 115.700 -0.305 0.000 2.611 72 S HA 0.384 4.469 4.470 -0.643 0.000 0.268 72 S C -0.261 174.057 174.600 -0.471 0.000 1.156 72 S CA -0.138 57.877 58.200 -0.307 0.000 0.817 72 S CB 1.629 64.526 63.200 -0.504 0.000 1.122 72 S HN 1.126 nan 8.310 nan 0.000 0.466 73 N N 0.733 119.284 118.700 -0.248 0.000 2.313 73 N HA 0.322 4.676 4.740 -0.643 0.000 0.207 73 N C 0.474 175.460 175.510 -0.874 0.000 1.141 73 N CA 0.433 53.331 53.050 -0.252 0.000 0.830 73 N CB 0.418 38.942 38.487 0.061 0.000 1.008 73 N HN 0.972 nan 8.380 nan 0.000 0.481 74 G N -0.545 107.673 108.800 -0.970 0.000 2.706 74 G HA2 0.274 3.848 3.960 -0.643 0.000 0.307 74 G HA3 0.274 3.848 3.960 -0.643 0.000 0.307 74 G C 0.097 174.701 174.900 -0.494 0.000 1.307 74 G CA -0.048 44.550 45.100 -0.837 0.000 0.790 74 G HN 0.098 nan 8.290 nan 0.000 0.503 75 S N -0.197 115.437 115.700 -0.109 0.000 2.507 75 S HA -0.118 3.966 4.470 -0.643 0.000 0.235 75 S C 1.712 176.279 174.600 -0.056 0.000 0.988 75 S CA 1.621 59.807 58.200 -0.024 0.000 0.944 75 S CB -0.623 62.605 63.200 0.048 0.000 0.762 75 S HN 0.801 nan 8.310 nan 0.000 0.526 76 H N 0.399 119.418 119.070 -0.085 0.000 2.561 76 H HA 0.081 4.250 4.556 -0.645 0.000 0.278 76 H C 1.336 176.616 175.328 -0.081 0.000 1.014 76 H CA 1.148 57.149 56.048 -0.079 0.000 1.211 76 H CB -1.374 28.334 29.762 -0.090 0.000 1.365 76 H HN 0.345 nan 8.280 nan 0.000 0.594 77 T N 1.417 115.755 114.554 -0.361 0.000 2.746 77 T HA -0.127 3.837 4.350 -0.643 0.000 0.267 77 T C 1.437 176.056 174.700 -0.136 0.000 1.039 77 T CA 1.576 63.520 62.100 -0.260 0.000 1.142 77 T CB -0.067 68.648 68.868 -0.255 0.000 0.866 77 T HN 0.452 nan 8.240 nan 0.000 0.444 78 D N 0.847 121.187 120.400 -0.100 0.000 2.149 78 D HA -0.036 4.218 4.640 -0.643 0.000 0.201 78 D C 2.304 178.577 176.300 -0.045 0.000 0.972 78 D CA 1.096 55.058 54.000 -0.063 0.000 0.835 78 D CB -0.459 40.314 40.800 -0.045 0.000 0.966 78 D HN 0.341 nan 8.370 nan 0.000 0.476 79 T N 1.480 116.018 114.554 -0.027 0.000 2.746 79 T HA -0.090 3.874 4.350 -0.643 0.000 0.267 79 T C 2.280 176.966 174.700 -0.023 0.000 1.039 79 T CA 0.703 62.795 62.100 -0.013 0.000 1.142 79 T CB -0.118 68.759 68.868 0.014 0.000 0.866 79 T HN 0.157 nan 8.240 nan 0.000 0.444 80 I N 1.219 121.773 120.570 -0.026 0.000 2.233 80 I HA -0.086 3.698 4.170 -0.643 0.000 0.243 80 I C 2.981 179.066 176.117 -0.053 0.000 1.093 80 I CA 0.971 62.248 61.300 -0.037 0.000 1.380 80 I CB -0.514 37.465 38.000 -0.034 0.000 1.067 80 I HN 0.179 nan 8.210 nan 0.000 0.413 81 A N 0.639 123.419 122.820 -0.067 0.000 1.908 81 A HA -0.251 3.683 4.320 -0.643 0.000 0.218 81 A C 1.933 179.484 177.584 -0.054 0.000 1.181 81 A CA 2.152 54.146 52.037 -0.073 0.000 0.627 81 A CB -0.636 18.312 19.000 -0.087 0.000 0.818 81 A HN 0.341 nan 8.150 nan 0.000 0.445 82 D N -0.139 120.234 120.400 -0.046 0.000 2.123 82 D HA -0.120 4.134 4.640 -0.643 0.000 0.196 82 D C 1.917 178.197 176.300 -0.033 0.000 0.992 82 D CA 1.129 55.107 54.000 -0.036 0.000 0.833 82 D CB -0.145 40.637 40.800 -0.030 0.000 0.954 82 D HN 0.225 nan 8.370 nan 0.000 0.455 83 K N 0.505 120.884 120.400 -0.036 0.000 2.057 83 K HA -0.032 3.903 4.320 -0.643 0.000 0.206 83 K C 2.262 178.840 176.600 -0.037 0.000 1.050 83 K CA 0.258 56.523 56.287 -0.036 0.000 0.935 83 K CB -0.703 31.773 32.500 -0.040 0.000 0.715 83 K HN 0.110 nan 8.250 nan 0.000 0.439 84 V N 1.669 121.558 119.914 -0.042 0.000 2.343 84 V HA -0.243 3.491 4.120 -0.643 0.000 0.247 84 V C 2.476 178.552 176.094 -0.029 0.000 1.051 84 V CA 1.977 64.254 62.300 -0.039 0.000 1.036 84 V CB -0.810 30.986 31.823 -0.045 0.000 0.654 84 V HN 0.283 nan 8.190 nan 0.000 0.451 85 A N -0.377 122.425 122.820 -0.030 0.000 1.933 85 A HA -0.124 3.810 4.320 -0.643 0.000 0.218 85 A C 2.067 179.640 177.584 -0.018 0.000 1.175 85 A CA 1.630 53.654 52.037 -0.022 0.000 0.628 85 A CB -0.488 18.498 19.000 -0.024 0.000 0.814 85 A HN 0.536 nan 8.150 nan 0.000 0.444 86 L N -0.970 120.241 121.223 -0.021 0.000 2.591 86 L HA 0.255 4.209 4.340 -0.643 0.000 0.228 86 L C 0.981 177.840 176.870 -0.018 0.000 1.133 86 L CA 0.399 55.228 54.840 -0.018 0.000 0.880 86 L CB -0.446 41.601 42.059 -0.019 0.000 1.033 86 L HN 0.574 nan 8.230 nan 0.000 0.450 87 G N 1.402 110.190 108.800 -0.020 0.000 2.860 87 G HA2 -0.157 3.417 3.960 -0.643 0.000 0.547 87 G HA3 -0.157 3.417 3.960 -0.643 0.000 0.547 87 G C -0.866 174.018 174.900 -0.028 0.000 1.103 87 G CA -0.334 44.754 45.100 -0.020 0.000 1.126 87 G HN 0.118 nan 8.290 nan 0.000 0.490 88 M N 1.841 121.421 119.600 -0.034 0.000 2.323 88 M HA 0.328 4.422 4.480 -0.643 0.000 0.278 88 M C -0.050 176.215 176.300 -0.058 0.000 1.069 88 M CA -0.775 54.496 55.300 -0.048 0.000 0.950 88 M CB 1.121 33.690 32.600 -0.052 0.000 1.879 88 M HN 0.874 nan 8.290 nan 0.000 0.491 89 N N 3.826 122.482 118.700 -0.072 0.000 2.344 89 N HA 0.117 4.472 4.740 -0.643 0.000 0.236 89 N C 0.476 175.901 175.510 -0.142 0.000 1.279 89 N CA -0.346 52.649 53.050 -0.092 0.000 0.882 89 N CB 0.596 39.018 38.487 -0.108 0.000 1.110 89 N HN 0.773 nan 8.380 nan 0.000 0.436 90 L N -0.616 120.519 121.223 -0.147 0.000 2.042 90 L HA -0.167 3.787 4.340 -0.643 0.000 0.210 90 L C 2.788 179.437 176.870 -0.369 0.000 1.076 90 L CA 1.386 56.126 54.840 -0.168 0.000 0.749 90 L CB -0.541 41.527 42.059 0.015 0.000 0.893 90 L HN 0.698 nan 8.230 nan 0.000 0.432 91 R N 0.316 120.346 120.500 -0.784 0.000 2.083 91 R HA -0.184 3.770 4.340 -0.643 0.000 0.237 91 R C 1.868 177.944 176.300 -0.374 0.000 1.137 91 R CA 2.039 57.623 56.100 -0.859 0.000 0.951 91 R CB -0.131 29.513 30.300 -1.092 0.000 0.851 91 R HN 0.352 nan 8.270 nan 0.000 0.434 92 D N -0.035 120.199 120.400 -0.277 0.000 2.149 92 D HA -0.062 4.192 4.640 -0.643 0.000 0.201 92 D C 1.693 177.919 176.300 -0.124 0.000 0.972 92 D CA 1.237 55.139 54.000 -0.163 0.000 0.835 92 D CB -0.191 40.533 40.800 -0.127 0.000 0.966 92 D HN 0.339 nan 8.370 nan 0.000 0.476 93 A N 0.813 123.558 122.820 -0.124 0.000 1.877 93 A HA -0.145 3.789 4.320 -0.643 0.000 0.216 93 A C 2.346 179.887 177.584 -0.072 0.000 1.186 93 A CA 0.992 52.978 52.037 -0.085 0.000 0.620 93 A CB -0.699 18.254 19.000 -0.078 0.000 0.822 93 A HN 0.183 nan 8.150 nan 0.000 0.443 94 I N -0.531 119.989 120.570 -0.083 0.000 2.202 94 I HA -0.147 3.638 4.170 -0.643 0.000 0.242 94 I C 2.744 178.828 176.117 -0.056 0.000 1.091 94 I CA 1.024 62.294 61.300 -0.050 0.000 1.368 94 I CB -0.700 37.279 38.000 -0.034 0.000 1.058 94 I HN 0.393 nan 8.210 nan 0.000 0.410 95 G N 1.232 109.984 108.800 -0.080 0.000 2.446 95 G HA2 -0.281 3.293 3.960 -0.643 0.000 0.217 95 G HA3 -0.281 3.293 3.960 -0.643 0.000 0.217 95 G C 1.656 176.519 174.900 -0.060 0.000 1.168 95 G CA 0.831 45.890 45.100 -0.069 0.000 0.771 95 G HN 0.259 nan 8.290 nan 0.000 0.551 96 L N 1.077 122.263 121.223 -0.062 0.000 2.056 96 L HA 0.035 3.989 4.340 -0.643 0.000 0.207 96 L C 2.902 179.743 176.870 -0.048 0.000 1.078 96 L CA 2.422 57.231 54.840 -0.052 0.000 0.749 96 L CB -0.661 41.367 42.059 -0.051 0.000 0.901 96 L HN 0.174 nan 8.230 nan 0.000 0.433 97 S N -0.366 115.307 115.700 -0.044 0.000 2.368 97 S HA -0.118 3.966 4.470 -0.643 0.000 0.225 97 S C 1.928 176.492 174.600 -0.061 0.000 1.030 97 S CA 1.666 59.846 58.200 -0.034 0.000 0.999 97 S CB -0.440 62.756 63.200 -0.005 0.000 0.844 97 S HN 0.456 nan 8.310 nan 0.000 0.459 98 L N 0.667 121.845 121.223 -0.075 0.000 2.109 98 L HA -0.031 3.923 4.340 -0.643 0.000 0.207 98 L C 2.390 179.201 176.870 -0.097 0.000 1.086 98 L CA 0.607 55.376 54.840 -0.118 0.000 0.760 98 L CB -0.524 41.473 42.059 -0.103 0.000 0.910 98 L HN 0.276 nan 8.230 nan 0.000 0.437 99 L N 0.386 121.568 121.223 -0.069 0.000 2.046 99 L HA -0.155 3.799 4.340 -0.643 0.000 0.208 99 L C 2.580 179.411 176.870 -0.065 0.000 1.077 99 L CA 2.085 56.891 54.840 -0.057 0.000 0.747 99 L CB -0.634 41.398 42.059 -0.045 0.000 0.896 99 L HN 0.133 nan 8.230 nan 0.000 0.432 100 A N -0.713 122.068 122.820 -0.064 0.000 1.872 100 A HA -0.152 3.782 4.320 -0.643 0.000 0.214 100 A C 2.244 179.779 177.584 -0.080 0.000 1.187 100 A CA 1.949 53.949 52.037 -0.062 0.000 0.614 100 A CB -0.497 18.474 19.000 -0.048 0.000 0.826 100 A HN 0.518 nan 8.150 nan 0.000 0.442 101 M N -1.682 117.861 119.600 -0.094 0.000 2.288 101 M HA 0.023 4.117 4.480 -0.643 0.000 0.266 101 M C 0.306 176.503 176.300 -0.172 0.000 1.072 101 M CA 0.779 56.010 55.300 -0.114 0.000 1.132 101 M CB -0.351 32.184 32.600 -0.108 0.000 1.386 101 M HN 0.443 nan 8.290 nan 0.000 0.432 102 D N -0.663 119.628 120.400 -0.182 0.000 5.703 102 D HA -0.193 4.061 4.640 -0.643 0.000 0.317 102 D C -0.677 175.478 176.300 -0.242 0.000 2.508 102 D CA 0.938 54.811 54.000 -0.213 0.000 1.333 102 D CB -0.265 40.351 40.800 -0.306 0.000 1.145 102 D HN 0.322 nan 8.370 nan 0.000 1.293 103 Y N -0.057 120.163 120.300 -0.135 0.000 2.426 103 Y HA 0.430 4.595 4.550 -0.643 0.000 0.344 103 Y C 0.969 176.757 175.900 -0.186 0.000 1.256 103 Y CA -0.483 57.519 58.100 -0.163 0.000 1.451 103 Y CB 0.162 38.553 38.460 -0.114 0.000 1.342 103 Y HN 0.155 nan 8.280 nan 0.000 0.600 104 E N 1.751 121.875 120.200 -0.126 0.000 2.338 104 E HA 0.106 4.070 4.350 -0.643 0.000 0.272 104 E C -0.559 175.990 176.600 -0.084 0.000 1.029 104 E CA -0.760 55.390 56.400 -0.415 0.000 0.872 104 E CB 0.558 29.667 29.700 -0.986 0.000 1.015 104 E HN 0.408 nan 8.360 nan 0.000 0.417 105 K N 3.813 124.229 120.400 0.025 0.000 2.751 105 K HA 0.084 4.019 4.320 -0.643 0.000 0.252 105 K C -0.565 176.182 176.600 0.245 0.000 1.277 105 K CA -0.056 56.335 56.287 0.174 0.000 1.226 105 K CB -0.699 31.884 32.500 0.138 0.000 1.658 105 K HN 0.504 nan 8.250 nan 0.000 0.303 106 D N -1.724 118.797 120.400 0.200 0.000 2.627 106 D HA 0.129 4.383 4.640 -0.643 0.000 0.259 106 D C 0.710 177.102 176.300 0.152 0.000 1.164 106 D CA -0.702 53.427 54.000 0.214 0.000 1.087 106 D CB 0.363 41.304 40.800 0.234 0.000 1.217 106 D HN -0.018 nan 8.370 nan 0.000 0.630 107 E N -1.058 119.223 120.200 0.135 0.000 2.338 107 E HA 0.004 3.968 4.350 -0.643 0.000 0.197 107 E C 1.181 177.820 176.600 0.064 0.000 1.007 107 E CA 0.684 57.138 56.400 0.090 0.000 0.849 107 E CB -0.083 29.663 29.700 0.076 0.000 0.774 107 E HN 0.349 nan 8.360 nan 0.000 0.506 108 L N 0.222 121.494 121.223 0.081 0.000 2.808 108 L HA 0.186 4.140 4.340 -0.643 0.000 0.246 108 L C -0.113 176.792 176.870 0.058 0.000 1.153 108 L CA -0.373 54.502 54.840 0.057 0.000 0.956 108 L CB 0.096 42.190 42.059 0.058 0.000 1.270 108 L HN -0.031 nan 8.230 nan 0.000 0.528 109 N N 0.523 119.262 118.700 0.066 0.000 2.721 109 N HA -0.148 4.206 4.740 -0.643 0.000 0.249 109 N C 0.027 175.561 175.510 0.040 0.000 1.072 109 N CA 1.044 54.111 53.050 0.029 0.000 0.710 109 N CB -1.634 36.682 38.487 -0.284 0.000 0.993 109 N HN 0.248 nan 8.380 nan 0.000 0.547 110 T N 1.623 116.232 114.554 0.092 0.000 2.800 110 T HA 0.083 4.047 4.350 -0.643 0.000 0.283 110 T C -1.911 172.766 174.700 -0.039 0.000 0.999 110 T CA -0.179 61.958 62.100 0.062 0.000 1.176 110 T CB 0.598 69.487 68.868 0.036 0.000 0.973 110 T HN 0.133 nan 8.240 nan 0.000 0.519 111 P HA 0.222 nan 4.420 nan 0.000 0.272 111 P C -0.024 177.193 177.300 -0.140 0.000 1.240 111 P CA -0.389 62.664 63.100 -0.079 0.000 0.791 111 P CB 0.602 32.247 31.700 -0.092 0.000 0.978 112 R N 1.597 121.998 120.500 -0.165 0.000 2.338 112 R HA 0.567 4.521 4.340 -0.643 0.000 0.317 112 R C -0.092 176.121 176.300 -0.145 0.000 0.968 112 R CA -0.670 55.268 56.100 -0.269 0.000 0.849 112 R CB 0.677 30.593 30.300 -0.639 0.000 1.128 112 R HN 0.518 nan 8.270 nan 0.000 0.448 113 I N -0.876 119.706 120.570 0.020 0.000 2.797 113 I HA 0.952 4.737 4.170 -0.643 0.000 0.307 113 I C -0.610 175.602 176.117 0.158 0.000 1.033 113 I CA -0.991 60.342 61.300 0.055 0.000 1.071 113 I CB 2.388 40.409 38.000 0.035 0.000 1.255 113 I HN 0.624 nan 8.210 nan 0.000 0.445 114 A N 2.764 125.639 122.820 0.091 0.000 2.601 114 A HA 0.968 4.902 4.320 -0.643 0.000 0.291 114 A C -1.484 176.122 177.584 0.037 0.000 1.075 114 A CA -0.182 51.897 52.037 0.070 0.000 0.671 114 A CB 1.410 20.478 19.000 0.114 0.000 1.277 114 A HN 1.678 nan 8.150 nan 0.000 0.417 115 A N -0.684 122.138 122.820 0.004 0.000 2.612 115 A HA 1.051 4.985 4.320 -0.643 0.000 0.293 115 A C -0.630 176.931 177.584 -0.039 0.000 1.075 115 A CA 0.064 52.100 52.037 -0.003 0.000 0.680 115 A CB 1.062 20.050 19.000 -0.019 0.000 1.279 115 A HN 2.693 nan 8.150 nan 0.000 0.411 116 A N 0.448 123.256 122.820 -0.020 0.000 2.520 116 A HA 0.826 4.760 4.320 -0.643 0.000 0.298 116 A C -1.268 176.302 177.584 -0.023 0.000 1.051 116 A CA -0.178 51.828 52.037 -0.052 0.000 0.690 116 A CB 1.096 20.080 19.000 -0.027 0.000 1.281 116 A HN 2.037 nan 8.150 nan 0.000 0.402 117 I N 2.109 122.643 120.570 -0.060 0.000 2.692 117 I HA 0.527 4.311 4.170 -0.643 0.000 0.293 117 I C -1.299 174.878 176.117 0.099 0.000 1.200 117 I CA -0.560 60.746 61.300 0.010 0.000 1.036 117 I CB 2.110 40.100 38.000 -0.016 0.000 1.258 117 I HN 1.004 nan 8.210 nan 0.000 0.421 118 N N 4.218 122.993 118.700 0.125 0.000 3.201 118 N HA 0.484 4.838 4.740 -0.643 0.000 0.344 118 N C 0.753 176.339 175.510 0.127 0.000 1.465 118 N CA -0.128 53.025 53.050 0.172 0.000 0.731 118 N CB 0.376 38.930 38.487 0.112 0.000 1.677 118 N HN 0.472 nan 8.380 nan 0.000 0.631 119 G N -1.356 107.497 108.800 0.089 0.000 2.470 119 G HA2 -0.160 3.414 3.960 -0.643 0.000 0.220 119 G HA3 -0.160 3.414 3.960 -0.643 0.000 0.220 119 G C 0.890 175.796 174.900 0.010 0.000 1.121 119 G CA 1.397 46.512 45.100 0.025 0.000 0.766 119 G HN 0.724 nan 8.290 nan 0.000 0.553 120 S N -0.934 114.781 115.700 0.026 0.000 2.524 120 S HA 0.261 4.345 4.470 -0.643 0.000 0.222 120 S C 0.541 175.146 174.600 0.009 0.000 1.040 120 S CA 0.270 58.479 58.200 0.014 0.000 0.915 120 S CB 0.395 63.608 63.200 0.022 0.000 0.831 120 S HN 0.651 nan 8.310 nan 0.000 0.492 121 E N -0.033 120.182 120.200 0.026 0.000 2.445 121 E HA 0.761 4.725 4.350 -0.643 0.000 0.279 121 E C -1.592 175.009 176.600 0.001 0.000 1.018 121 E CA -1.449 54.949 56.400 -0.003 0.000 0.816 121 E CB 1.390 31.123 29.700 0.055 0.000 1.356 121 E HN 0.255 nan 8.360 nan 0.000 0.462 122 A N 0.735 123.482 122.820 -0.121 0.000 2.549 122 A HA 0.763 4.697 4.320 -0.643 0.000 0.297 122 A C -1.881 175.519 177.584 -0.306 0.000 1.061 122 A CA -0.675 51.305 52.037 -0.095 0.000 0.690 122 A CB 1.087 20.011 19.000 -0.128 0.000 1.287 122 A HN 0.438 nan 8.150 nan 0.000 0.402 123 F N 0.163 120.083 119.950 -0.051 0.000 2.599 123 F HA 0.754 4.894 4.527 -0.644 0.000 0.311 123 F C -0.228 175.544 175.800 -0.046 0.000 1.076 123 F CA -0.568 57.407 58.000 -0.043 0.000 0.937 123 F CB 2.315 41.294 39.000 -0.036 0.000 1.282 123 F HN 0.597 nan 8.300 nan 0.000 0.460 124 I N 0.835 121.485 120.570 0.134 0.000 2.730 124 I HA 0.883 4.667 4.170 -0.643 0.000 0.298 124 I C -0.848 175.313 176.117 0.073 0.000 1.089 124 I CA -0.229 61.111 61.300 0.066 0.000 1.041 124 I CB 2.027 40.034 38.000 0.012 0.000 1.235 124 I HN 0.655 nan 8.210 nan 0.000 0.423 125 G N 6.606 115.433 108.800 0.045 0.000 2.690 125 G HA2 0.703 4.277 3.960 -0.643 0.000 0.291 125 G HA3 0.703 4.277 3.960 -0.643 0.000 0.291 125 G C -2.161 172.740 174.900 0.002 0.000 1.403 125 G CA -0.540 44.576 45.100 0.026 0.000 0.864 125 G HN 0.729 nan 8.290 nan 0.000 0.480 126 I N -0.117 120.443 120.570 -0.016 0.000 2.841 126 I HA 0.684 4.468 4.170 -0.643 0.000 0.298 126 I C -1.676 174.415 176.117 -0.042 0.000 1.304 126 I CA -1.107 60.171 61.300 -0.037 0.000 1.019 126 I CB 2.301 40.278 38.000 -0.039 0.000 1.282 126 I HN 0.554 nan 8.210 nan 0.000 0.432 127 V N 6.596 126.477 119.914 -0.055 0.000 2.577 127 V HA 0.762 4.496 4.120 -0.643 0.000 0.303 127 V C -0.341 175.756 176.094 0.005 0.000 1.042 127 V CA 0.381 62.665 62.300 -0.027 0.000 0.872 127 V CB 2.030 33.827 31.823 -0.045 0.000 0.998 127 V HN 0.950 nan 8.190 nan 0.000 0.423 128 T N 3.341 117.903 114.554 0.014 0.000 2.773 128 T HA 0.708 4.673 4.350 -0.643 0.000 0.278 128 T C 1.046 175.695 174.700 -0.085 0.000 1.011 128 T CA -0.041 62.036 62.100 -0.037 0.000 1.014 128 T CB 1.698 70.517 68.868 -0.081 0.000 1.293 128 T HN 1.156 nan 8.240 nan 0.000 0.554 129 A N -0.260 122.320 122.820 -0.400 0.000 2.168 129 A HA 0.110 4.044 4.320 -0.643 0.000 0.215 129 A C 1.413 178.899 177.584 -0.164 0.000 1.152 129 A CA 1.081 52.814 52.037 -0.507 0.000 0.716 129 A CB -0.740 17.842 19.000 -0.696 0.000 0.794 129 A HN 0.783 nan 8.150 nan 0.000 0.465 130 D N -1.370 118.964 120.400 -0.110 0.000 2.398 130 D HA 0.370 4.624 4.640 -0.643 0.000 0.210 130 D C 0.885 177.169 176.300 -0.027 0.000 1.094 130 D CA 1.227 55.193 54.000 -0.057 0.000 0.839 130 D CB 0.868 41.634 40.800 -0.056 0.000 0.963 130 D HN 0.474 nan 8.370 nan 0.000 0.506 131 G N 0.167 108.958 108.800 -0.014 0.000 2.333 131 G HA2 0.356 3.930 3.960 -0.643 0.000 0.288 131 G HA3 0.356 3.930 3.960 -0.643 0.000 0.288 131 G C -2.356 172.544 174.900 0.001 0.000 1.286 131 G CA -0.842 44.256 45.100 -0.003 0.000 0.865 131 G HN 0.063 nan 8.290 nan 0.000 0.506 132 L N 0.045 121.265 121.223 -0.005 0.000 2.436 132 L HA 0.948 4.902 4.340 -0.643 0.000 0.268 132 L C -0.707 176.157 176.870 -0.010 0.000 0.974 132 L CA -0.660 54.174 54.840 -0.010 0.000 0.826 132 L CB 1.998 44.050 42.059 -0.012 0.000 1.291 132 L HN 0.923 nan 8.230 nan 0.000 0.406 133 M N 5.785 125.378 119.600 -0.010 0.000 2.271 133 M HA 0.648 4.742 4.480 -0.643 0.000 0.285 133 M C -2.158 174.149 176.300 0.011 0.000 1.059 133 M CA -0.507 54.792 55.300 -0.001 0.000 0.940 133 M CB 1.992 34.589 32.600 -0.005 0.000 1.636 133 M HN 0.435 nan 8.290 nan 0.000 0.460 134 V N 3.686 123.619 119.914 0.031 0.000 2.525 134 V HA 0.698 4.432 4.120 -0.643 0.000 0.299 134 V C -0.586 175.590 176.094 0.137 0.000 1.034 134 V CA -0.498 61.844 62.300 0.070 0.000 0.863 134 V CB 1.909 33.751 31.823 0.030 0.000 0.999 134 V HN 0.944 nan 8.190 nan 0.000 0.423 135 S N 3.927 119.736 115.700 0.181 0.000 2.569 135 S HA 0.699 4.783 4.470 -0.643 0.000 0.280 135 S C -0.655 173.987 174.600 0.071 0.000 1.111 135 S CA -0.996 57.302 58.200 0.164 0.000 0.887 135 S CB 2.083 65.311 63.200 0.046 0.000 1.095 135 S HN 0.754 nan 8.310 nan 0.000 0.476 136 R N 1.315 121.715 120.500 -0.166 0.000 2.537 136 R HA 0.344 4.298 4.340 -0.643 0.000 0.280 136 R C -0.773 175.286 176.300 -0.403 0.000 1.058 136 R CA -0.270 55.370 56.100 -0.768 0.000 1.057 136 R CB 0.182 30.125 30.300 -0.595 0.000 0.973 136 R HN 0.620 nan 8.270 nan 0.000 0.438 137 V N 7.786 127.446 119.914 -0.424 0.000 2.508 137 V HA 0.147 3.881 4.120 -0.643 0.000 0.281 137 V C -1.855 174.127 176.094 -0.186 0.000 1.041 137 V CA -1.511 60.654 62.300 -0.225 0.000 1.016 137 V CB 1.129 32.836 31.823 -0.193 0.000 0.984 137 V HN 0.839 nan 8.190 nan 0.000 0.478 138 P HA 0.010 nan 4.420 nan 0.000 0.261 138 P C 0.806 178.065 177.300 -0.068 0.000 1.183 138 P CA 0.260 63.314 63.100 -0.077 0.000 0.761 138 P CB 0.522 32.200 31.700 -0.037 0.000 0.785 139 E N 3.232 123.393 120.200 -0.065 0.000 2.204 139 E HA -0.215 3.749 4.350 -0.643 0.000 0.195 139 E C 1.299 177.888 176.600 -0.019 0.000 0.990 139 E CA 0.850 57.220 56.400 -0.050 0.000 0.821 139 E CB 0.206 29.879 29.700 -0.045 0.000 0.750 139 E HN 0.472 nan 8.360 nan 0.000 0.477 140 E N 0.040 120.235 120.200 -0.007 0.000 2.435 140 E HA -0.042 3.922 4.350 -0.643 0.000 0.195 140 E C 0.469 177.092 176.600 0.039 0.000 1.029 140 E CA 0.540 56.949 56.400 0.015 0.000 0.865 140 E CB 0.446 30.155 29.700 0.014 0.000 0.833 140 E HN 0.025 nan 8.360 nan 0.000 0.510 141 T N 0.568 115.146 114.554 0.040 0.000 3.047 141 T HA 0.388 4.352 4.350 -0.643 0.000 0.340 141 T C -3.054 171.700 174.700 0.090 0.000 1.421 141 T CA -1.553 60.597 62.100 0.083 0.000 1.090 141 T CB 1.977 70.900 68.868 0.093 0.000 1.292 141 T HN -0.250 nan 8.240 nan 0.000 0.480 142 P HA 0.479 nan 4.420 nan 0.000 0.274 142 P C -0.861 176.570 177.300 0.218 0.000 1.237 142 P CA -0.419 62.784 63.100 0.172 0.000 0.793 142 P CB 0.746 32.683 31.700 0.396 0.000 0.977 143 V N -0.450 119.570 119.914 0.176 0.000 3.160 143 V HA 0.855 4.589 4.120 -0.643 0.000 0.310 143 V C -1.363 174.925 176.094 0.323 0.000 1.181 143 V CA -1.064 61.363 62.300 0.212 0.000 1.047 143 V CB 1.820 33.676 31.823 0.055 0.000 1.068 143 V HN 0.650 nan 8.190 nan 0.000 0.441 144 Y N 0.422 120.839 120.300 0.195 0.000 2.615 144 Y HA 0.910 5.073 4.550 -0.644 0.000 0.341 144 Y C -1.192 174.784 175.900 0.126 0.000 1.089 144 Y CA -1.376 56.856 58.100 0.221 0.000 1.049 144 Y CB 2.004 40.739 38.460 0.458 0.000 1.296 144 Y HN 0.945 nan 8.280 nan 0.000 0.470 145 I N 1.973 122.644 120.570 0.168 0.000 2.918 145 I HA 0.657 4.441 4.170 -0.643 0.000 0.301 145 I C -1.318 174.842 176.117 0.072 0.000 1.312 145 I CA -0.551 60.746 61.300 -0.004 0.000 1.007 145 I CB 2.415 40.399 38.000 -0.028 0.000 1.281 145 I HN 1.043 nan 8.210 nan 0.000 0.440 146 S N 1.419 117.102 115.700 -0.030 0.000 2.697 146 S HA 0.433 4.518 4.470 -0.643 0.000 0.289 146 S C 0.430 174.923 174.600 -0.179 0.000 1.149 146 S CA 0.174 58.318 58.200 -0.094 0.000 0.850 146 S CB 1.559 64.674 63.200 -0.143 0.000 1.151 146 S HN 0.761 nan 8.310 nan 0.000 0.491 147 T N -2.091 112.264 114.554 -0.331 0.000 3.014 147 T HA 0.209 4.173 4.350 -0.643 0.000 0.263 147 T C -0.004 174.381 174.700 -0.525 0.000 1.078 147 T CA 0.532 62.336 62.100 -0.493 0.000 1.135 147 T CB -0.725 67.695 68.868 -0.747 0.000 0.895 147 T HN 0.652 nan 8.240 nan 0.000 0.480 148 Y N 0.887 121.109 120.300 -0.130 0.000 2.462 148 Y HA 0.531 4.694 4.550 -0.645 0.000 0.346 148 Y C 0.797 176.627 175.900 -0.118 0.000 0.976 148 Y CA -1.370 56.662 58.100 -0.113 0.000 1.044 148 Y CB 1.614 39.999 38.460 -0.124 0.000 1.230 148 Y HN -0.130 nan 8.280 nan 0.000 0.455 149 E N -0.074 120.181 120.200 0.092 0.000 4.120 149 E HA -0.339 3.625 4.350 -0.643 0.000 0.191 149 E C 0.564 177.148 176.600 -0.026 0.000 1.227 149 E CA 1.584 57.999 56.400 0.025 0.000 2.327 149 E CB -0.857 28.853 29.700 0.017 0.000 1.820 149 E HN 0.680 nan 8.360 nan 0.000 0.383 150 Q N 2.386 122.142 119.800 -0.073 0.000 3.247 150 Q HA 0.178 4.132 4.340 -0.643 0.000 0.326 150 Q C 0.153 176.086 176.000 -0.111 0.000 1.402 150 Q CA 0.906 56.645 55.803 -0.106 0.000 0.994 150 Q CB -0.565 28.087 28.738 -0.143 0.000 1.647 150 Q HN 0.408 nan 8.270 nan 0.000 0.523 151 T N -2.019 112.488 114.554 -0.078 0.000 3.434 151 T HA 0.189 4.153 4.350 -0.643 0.000 0.249 151 T C 0.167 174.823 174.700 -0.073 0.000 1.050 151 T CA -0.255 61.801 62.100 -0.073 0.000 0.952 151 T CB -0.128 68.709 68.868 -0.051 0.000 1.046 151 T HN 0.450 nan 8.240 nan 0.000 0.590 152 E N 0.921 121.062 120.200 -0.097 0.000 2.343 152 E HA 0.417 4.381 4.350 -0.643 0.000 0.278 152 E C -3.134 173.380 176.600 -0.142 0.000 0.910 152 E CA -2.782 53.562 56.400 -0.093 0.000 0.757 152 E CB 1.965 31.619 29.700 -0.077 0.000 1.218 152 E HN -0.001 nan 8.360 nan 0.000 0.435 153 P HA 0.105 nan 4.420 nan 0.000 0.265 153 P C -1.507 175.675 177.300 -0.197 0.000 1.193 153 P CA 0.194 63.206 63.100 -0.148 0.000 0.765 153 P CB 0.842 32.494 31.700 -0.079 0.000 0.823 154 A N 2.804 125.427 122.820 -0.329 0.000 2.393 154 A HA 0.712 4.646 4.320 -0.643 0.000 0.306 154 A C -0.369 177.161 177.584 -0.090 0.000 1.050 154 A CA -0.731 51.131 52.037 -0.292 0.000 0.724 154 A CB 1.343 20.023 19.000 -0.533 0.000 1.248 154 A HN 0.529 nan 8.150 nan 0.000 0.424 155 A N 1.120 123.969 122.820 0.050 0.000 2.483 155 A HA 0.604 4.538 4.320 -0.643 0.000 0.238 155 A C 0.469 178.242 177.584 0.314 0.000 1.070 155 A CA 0.814 52.948 52.037 0.162 0.000 0.770 155 A CB 0.114 19.183 19.000 0.115 0.000 1.008 155 A HN 1.752 nan 8.150 nan 0.000 0.497 156 T N 0.694 115.481 114.554 0.388 0.000 3.032 156 T HA 0.333 4.298 4.350 -0.643 0.000 0.312 156 T C -0.844 174.114 174.700 0.430 0.000 1.078 156 T CA -0.496 61.888 62.100 0.474 0.000 1.028 156 T CB 1.117 70.429 68.868 0.740 0.000 1.091 156 T HN 0.738 nan 8.240 nan 0.000 0.457 157 E N 4.668 125.069 120.200 0.336 0.000 1.814 157 E HA 0.222 4.186 4.350 -0.643 0.000 0.264 157 E C -1.036 175.714 176.600 0.249 0.000 1.179 157 E CA -0.474 56.076 56.400 0.251 0.000 0.972 157 E CB -0.056 29.736 29.700 0.154 0.000 1.077 157 E HN 0.503 nan 8.360 nan 0.000 0.417 158 F N 5.208 125.252 119.950 0.156 0.000 2.404 158 F HA 0.136 4.276 4.527 -0.644 0.000 0.359 158 F C 0.211 175.770 175.800 -0.401 0.000 1.134 158 F CA -0.492 57.465 58.000 -0.072 0.000 1.160 158 F CB 0.368 39.495 39.000 0.211 0.000 1.186 158 F HN 0.226 nan 8.300 nan 0.000 0.526 159 K N 4.969 124.801 120.400 -0.946 0.000 2.183 159 K HA 0.876 4.810 4.320 -0.643 0.000 0.274 159 K C -1.228 174.988 176.600 -0.639 0.000 1.009 159 K CA -0.738 55.184 56.287 -0.608 0.000 0.888 159 K CB 1.699 33.882 32.500 -0.528 0.000 1.078 159 K HN 0.592 nan 8.250 nan 0.000 0.459 160 A N 1.630 124.264 122.820 -0.309 0.000 2.585 160 A HA 0.521 4.455 4.320 -0.643 0.000 0.299 160 A C -0.232 177.151 177.584 -0.335 0.000 1.047 160 A CA -0.490 51.366 52.037 -0.302 0.000 0.723 160 A CB 1.122 19.976 19.000 -0.243 0.000 1.275 160 A HN 0.807 nan 8.150 nan 0.000 0.408 161 G N 0.092 108.586 108.800 -0.511 0.000 3.441 161 G HA2 0.557 4.131 3.960 -0.643 0.000 0.263 161 G HA3 0.557 4.131 3.960 -0.643 0.000 0.263 161 G C 0.226 174.512 174.900 -1.024 0.000 1.014 161 G CA 0.942 45.666 45.100 -0.626 0.000 0.833 161 G HN 2.002 nan 8.290 nan 0.000 0.514 162 S N -1.181 113.839 115.700 -1.134 0.000 2.587 162 S HA 0.576 4.660 4.470 -0.643 0.000 0.269 162 S C -2.553 171.804 174.600 -0.405 0.000 1.154 162 S CA -0.831 56.932 58.200 -0.728 0.000 0.824 162 S CB 2.247 65.266 63.200 -0.302 0.000 1.118 162 S HN -0.139 nan 8.310 nan 0.000 0.462 163 P HA -0.029 nan 4.420 nan 0.000 0.219 163 P C 0.860 178.203 177.300 0.072 0.000 1.150 163 P CA 1.317 64.510 63.100 0.154 0.000 0.814 163 P CB 0.033 31.865 31.700 0.221 0.000 0.787 164 E N 0.754 120.960 120.200 0.009 0.000 2.051 164 E HA -0.177 3.787 4.350 -0.643 0.000 0.192 164 E C 2.143 178.738 176.600 -0.008 0.000 0.991 164 E CA 1.372 57.775 56.400 0.006 0.000 0.799 164 E CB -0.720 28.971 29.700 -0.015 0.000 0.748 164 E HN 0.427 nan 8.360 nan 0.000 0.449 165 E N 0.109 120.270 120.200 -0.066 0.000 2.072 165 E HA -0.141 3.823 4.350 -0.643 0.000 0.191 165 E C 2.034 178.620 176.600 -0.023 0.000 0.985 165 E CA 0.898 57.251 56.400 -0.078 0.000 0.801 165 E CB -0.151 29.446 29.700 -0.172 0.000 0.750 165 E HN 0.274 nan 8.360 nan 0.000 0.452 166 A N 1.481 124.315 122.820 0.023 0.000 1.902 166 A HA -0.129 3.805 4.320 -0.643 0.000 0.217 166 A C 2.387 180.129 177.584 0.263 0.000 1.181 166 A CA 1.711 53.884 52.037 0.227 0.000 0.623 166 A CB -0.660 18.504 19.000 0.274 0.000 0.818 166 A HN 0.296 nan 8.150 nan 0.000 0.443 167 A N -0.781 122.138 122.820 0.165 0.000 1.902 167 A HA -0.141 3.793 4.320 -0.643 0.000 0.217 167 A C 2.024 179.652 177.584 0.073 0.000 1.181 167 A CA 1.688 53.803 52.037 0.130 0.000 0.623 167 A CB -0.434 18.628 19.000 0.103 0.000 0.818 167 A HN 0.439 nan 8.150 nan 0.000 0.443 168 E N -0.966 119.266 120.200 0.052 0.000 2.077 168 E HA -0.169 3.795 4.350 -0.643 0.000 0.193 168 E C 1.755 178.352 176.600 -0.004 0.000 0.989 168 E CA 1.019 57.430 56.400 0.019 0.000 0.800 168 E CB -0.418 29.291 29.700 0.015 0.000 0.746 168 E HN 0.618 nan 8.360 nan 0.000 0.452 169 F N 1.238 121.079 119.950 -0.183 0.000 2.069 169 F HA -0.154 3.987 4.527 -0.644 0.000 0.298 169 F C 2.380 177.977 175.800 -0.339 0.000 1.113 169 F CA 1.220 59.029 58.000 -0.320 0.000 1.214 169 F CB -0.326 38.278 39.000 -0.659 0.000 0.978 169 F HN -0.027 nan 8.300 nan 0.000 0.474 170 I N -0.642 119.760 120.570 -0.281 0.000 2.756 170 I HA -0.210 3.574 4.170 -0.643 0.000 0.262 170 I C 1.927 177.851 176.117 -0.323 0.000 1.225 170 I CA 0.726 61.654 61.300 -0.619 0.000 1.472 170 I CB -0.074 37.758 38.000 -0.280 0.000 1.094 170 I HN 0.270 nan 8.210 nan 0.000 0.454 171 L N 0.640 121.770 121.223 -0.156 0.000 2.102 171 L HA -0.032 3.922 4.340 -0.643 0.000 0.202 171 L C 1.737 178.565 176.870 -0.069 0.000 1.076 171 L CA 1.812 56.610 54.840 -0.070 0.000 0.761 171 L CB -0.250 41.791 42.059 -0.030 0.000 0.921 171 L HN 0.042 nan 8.230 nan 0.000 0.444 172 K N -1.370 118.958 120.400 -0.120 0.000 2.517 172 K HA 0.345 4.279 4.320 -0.643 0.000 0.210 172 K C 0.573 177.042 176.600 -0.219 0.000 1.166 172 K CA 0.269 56.479 56.287 -0.128 0.000 1.030 172 K CB 0.912 33.363 32.500 -0.082 0.000 0.974 172 K HN 0.290 nan 8.250 nan 0.000 0.585 173 G N 0.490 109.053 108.800 -0.396 0.000 2.504 173 G HA2 0.476 4.051 3.960 -0.643 0.000 0.288 173 G HA3 0.476 4.051 3.960 -0.643 0.000 0.288 173 G C 0.677 175.036 174.900 -0.901 0.000 1.182 173 G CA 0.120 44.825 45.100 -0.658 0.000 0.894 173 G HN 0.176 nan 8.290 nan 0.000 0.521 174 G N 0.749 109.172 108.800 -0.628 0.000 2.661 174 G HA2 -0.359 3.215 3.960 -0.643 0.000 0.327 174 G HA3 -0.359 3.215 3.960 -0.643 0.000 0.327 174 G C 1.307 175.948 174.900 -0.431 0.000 1.320 174 G CA 1.067 45.942 45.100 -0.375 0.000 0.997 174 G HN 1.104 nan 8.290 nan 0.000 0.543 175 E N 0.808 120.692 120.200 -0.526 0.000 2.347 175 E HA -0.004 3.960 4.350 -0.643 0.000 0.196 175 E C 2.269 178.177 176.600 -1.154 0.000 1.008 175 E CA 1.646 57.625 56.400 -0.702 0.000 0.852 175 E CB -0.321 29.024 29.700 -0.592 0.000 0.783 175 E HN 0.610 nan 8.360 nan 0.000 0.505 176 F N 1.794 121.312 119.950 -0.721 0.000 2.502 176 F HA 0.139 4.280 4.527 -0.642 0.000 0.298 176 F C 2.618 178.074 175.800 -0.573 0.000 1.111 176 F CA 0.669 58.279 58.000 -0.652 0.000 1.445 176 F CB -0.322 38.474 39.000 -0.340 0.000 1.081 176 F HN 0.091 nan 8.300 nan 0.000 0.558 177 A N 0.295 122.883 122.820 -0.387 0.000 2.024 177 A HA -0.074 3.860 4.320 -0.643 0.000 0.220 177 A C 2.351 179.770 177.584 -0.276 0.000 1.164 177 A CA 1.623 53.501 52.037 -0.265 0.000 0.643 177 A CB -0.972 17.887 19.000 -0.236 0.000 0.806 177 A HN 0.305 nan 8.150 nan 0.000 0.451 178 A N -1.170 121.368 122.820 -0.472 0.000 2.123 178 A HA 0.359 4.293 4.320 -0.643 0.000 0.214 178 A C 0.214 177.691 177.584 -0.177 0.000 1.152 178 A CA -0.051 51.774 52.037 -0.353 0.000 0.728 178 A CB -0.315 18.446 19.000 -0.399 0.000 0.814 178 A HN 0.311 nan 8.150 nan 0.000 0.464 179 F N 1.928 121.878 119.950 0.000 0.000 2.445 179 F HA 0.346 4.487 4.527 -0.643 0.000 0.359 179 F C 1.354 177.206 175.800 0.088 0.000 1.101 179 F CA -0.781 57.254 58.000 0.058 0.000 1.177 179 F CB -0.041 38.999 39.000 0.066 0.000 1.110 179 F HN 0.089 nan 8.300 nan 0.000 0.522 180 T N 0.046 114.797 114.554 0.328 0.000 2.788 180 T HA 0.161 4.125 4.350 -0.643 0.000 0.287 180 T C 0.197 175.108 174.700 0.351 0.000 1.007 180 T CA -0.346 61.880 62.100 0.209 0.000 1.005 180 T CB 0.370 69.297 68.868 0.099 0.000 1.012 180 T HN 0.739 nan 8.240 nan 0.000 0.530 181 H N -2.011 117.176 119.070 0.196 0.000 2.826 181 H HA -0.092 4.079 4.556 -0.643 0.000 0.306 181 H C -2.560 172.875 175.328 0.179 0.000 1.235 181 H CA 0.312 56.465 56.048 0.175 0.000 1.150 181 H CB -2.374 27.508 29.762 0.201 0.000 1.409 181 H HN 0.545 nan 8.280 nan 0.000 0.420 182 P HA 0.071 nan 4.420 nan 0.000 0.268 182 P C 0.889 178.260 177.300 0.117 0.000 1.205 182 P CA -0.045 63.138 63.100 0.138 0.000 0.771 182 P CB 1.340 33.089 31.700 0.082 0.000 0.858 183 V N 0.650 120.626 119.914 0.103 0.000 3.134 183 V HA 0.245 3.979 4.120 -0.643 0.000 0.222 183 V C 0.710 176.841 176.094 0.062 0.000 1.247 183 V CA 0.989 63.342 62.300 0.088 0.000 1.281 183 V CB 0.543 32.430 31.823 0.107 0.000 1.169 183 V HN 0.618 nan 8.190 nan 0.000 0.512 184 T N -0.900 113.689 114.554 0.057 0.000 2.853 184 T HA 0.769 4.733 4.350 -0.643 0.000 0.311 184 T C -1.822 172.905 174.700 0.045 0.000 1.307 184 T CA 0.291 62.421 62.100 0.050 0.000 1.019 184 T CB 1.796 70.697 68.868 0.056 0.000 1.264 184 T HN 0.626 nan 8.240 nan 0.000 0.497 185 A N 1.269 124.122 122.820 0.054 0.000 2.566 185 A HA 1.054 4.988 4.320 -0.643 0.000 0.292 185 A C -0.924 176.724 177.584 0.106 0.000 1.112 185 A CA -0.222 51.855 52.037 0.067 0.000 0.707 185 A CB 1.506 20.526 19.000 0.034 0.000 1.302 185 A HN 1.660 nan 8.150 nan 0.000 0.409 186 A N -0.712 122.199 122.820 0.153 0.000 2.609 186 A HA 1.052 4.987 4.320 -0.643 0.000 0.291 186 A C -0.540 177.152 177.584 0.181 0.000 1.096 186 A CA -0.010 52.118 52.037 0.150 0.000 0.684 186 A CB 1.154 20.239 19.000 0.142 0.000 1.282 186 A HN 2.721 nan 8.150 nan 0.000 0.412 187 A N -0.727 122.196 122.820 0.173 0.000 2.601 187 A HA 0.965 4.899 4.320 -0.643 0.000 0.291 187 A C -0.723 177.001 177.584 0.232 0.000 1.075 187 A CA 0.046 52.216 52.037 0.221 0.000 0.671 187 A CB 0.894 20.054 19.000 0.266 0.000 1.277 187 A HN 2.597 nan 8.150 nan 0.000 0.417 188 A N 0.238 123.236 122.820 0.296 0.000 2.356 188 A HA 0.826 4.760 4.320 -0.643 0.000 0.310 188 A C -1.405 176.586 177.584 0.678 0.000 1.075 188 A CA -0.328 51.936 52.037 0.380 0.000 0.746 188 A CB 0.782 19.861 19.000 0.132 0.000 1.221 188 A HN 1.627 nan 8.150 nan 0.000 0.443 189 F N 2.381 122.639 119.950 0.515 0.000 2.565 189 F HA 0.617 4.757 4.527 -0.644 0.000 0.313 189 F C -0.523 175.296 175.800 0.031 0.000 1.091 189 F CA -0.540 57.672 58.000 0.354 0.000 0.915 189 F CB 2.095 41.210 39.000 0.191 0.000 1.208 189 F HN 0.536 nan 8.300 nan 0.000 0.453 190 N N 3.530 121.732 118.700 -0.830 0.000 2.540 190 N HA 0.176 4.530 4.740 -0.643 0.000 0.275 190 N C -0.587 174.579 175.510 -0.574 0.000 1.053 190 N CA -0.500 52.026 53.050 -0.873 0.000 0.876 190 N CB 1.133 38.525 38.487 -1.824 0.000 1.284 190 N HN 0.691 nan 8.380 nan 0.000 0.518 191 D N 1.999 122.327 120.400 -0.120 0.000 2.328 191 D HA 0.221 4.475 4.640 -0.643 0.000 0.226 191 D C 1.188 177.445 176.300 -0.072 0.000 1.066 191 D CA 0.497 54.518 54.000 0.036 0.000 0.861 191 D CB 0.043 40.956 40.800 0.188 0.000 0.912 191 D HN 0.698 nan 8.370 nan 0.000 0.521 192 G N 0.112 108.806 108.800 -0.177 0.000 2.284 192 G HA2 -0.239 3.335 3.960 -0.643 0.000 0.201 192 G HA3 -0.239 3.335 3.960 -0.643 0.000 0.201 192 G C 0.652 175.480 174.900 -0.120 0.000 0.998 192 G CA -0.112 44.901 45.100 -0.145 0.000 0.651 192 G HN 0.372 nan 8.290 nan 0.000 0.489 193 E N 0.530 120.668 120.200 -0.103 0.000 2.499 193 E HA 0.479 4.443 4.350 -0.643 0.000 0.199 193 E C 0.833 177.389 176.600 -0.073 0.000 1.016 193 E CA 0.281 56.641 56.400 -0.067 0.000 0.933 193 E CB 1.029 30.712 29.700 -0.028 0.000 1.050 193 E HN 1.359 nan 8.360 nan 0.000 0.462 194 G N 0.939 109.645 108.800 -0.156 0.000 2.428 194 G HA2 -0.136 3.438 3.960 -0.643 0.000 0.681 194 G HA3 -0.136 3.438 3.960 -0.643 0.000 0.681 194 G C -1.561 173.245 174.900 -0.156 0.000 1.340 194 G CA -1.225 43.797 45.100 -0.131 0.000 0.915 194 G HN 0.121 nan 8.290 nan 0.000 0.645 195 W N 1.415 122.733 121.300 0.028 0.000 2.304 195 W HA 0.558 4.834 4.660 -0.639 0.000 0.313 195 W C 0.433 176.991 176.519 0.064 0.000 1.323 195 W CA -0.360 57.010 57.345 0.042 0.000 1.223 195 W CB 0.992 30.464 29.460 0.021 0.000 1.237 195 W HN 0.458 nan 8.180 nan 0.000 0.535 196 N N 3.580 122.488 118.700 0.346 0.000 2.319 196 N HA 0.569 4.923 4.740 -0.643 0.000 0.305 196 N C -0.996 174.673 175.510 0.265 0.000 1.103 196 N CA -0.724 52.473 53.050 0.245 0.000 0.815 196 N CB 1.851 40.450 38.487 0.186 0.000 1.288 196 N HN 0.202 nan 8.380 nan 0.000 0.493 197 L N 0.708 122.040 121.223 0.180 0.000 2.322 197 L HA 0.945 4.899 4.340 -0.643 0.000 0.269 197 L C 0.002 176.943 176.870 0.119 0.000 1.012 197 L CA -0.867 54.065 54.840 0.152 0.000 0.815 197 L CB 1.720 43.842 42.059 0.104 0.000 1.295 197 L HN 0.560 nan 8.230 nan 0.000 0.438 198 A N 0.323 123.211 122.820 0.113 0.000 2.608 198 A HA 0.778 4.712 4.320 -0.643 0.000 0.292 198 A C -0.809 176.825 177.584 0.083 0.000 1.066 198 A CA -0.349 51.740 52.037 0.086 0.000 0.676 198 A CB 1.963 21.011 19.000 0.081 0.000 1.277 198 A HN 0.678 nan 8.150 nan 0.000 0.413 199 T N -0.522 114.071 114.554 0.064 0.000 2.906 199 T HA 0.911 4.875 4.350 -0.643 0.000 0.295 199 T C -0.908 173.822 174.700 0.050 0.000 1.075 199 T CA -0.897 61.240 62.100 0.062 0.000 1.005 199 T CB 1.734 70.632 68.868 0.051 0.000 1.136 199 T HN 0.725 nan 8.240 nan 0.000 0.498 200 R N 1.290 121.819 120.500 0.049 0.000 2.651 200 R HA 0.568 4.522 4.340 -0.643 0.000 0.278 200 R C -0.966 175.353 176.300 0.032 0.000 1.010 200 R CA -0.677 55.444 56.100 0.035 0.000 0.896 200 R CB 2.214 32.532 30.300 0.031 0.000 1.211 200 R HN 0.765 nan 8.270 nan 0.000 0.456 201 E N 1.789 122.004 120.200 0.026 0.000 2.281 201 E HA 0.429 4.393 4.350 -0.643 0.000 0.262 201 E C 0.523 177.135 176.600 0.019 0.000 0.933 201 E CA -1.028 55.388 56.400 0.026 0.000 0.809 201 E CB 1.356 31.072 29.700 0.026 0.000 1.242 201 E HN 0.235 nan 8.360 nan 0.000 0.418 202 M N 0.000 119.613 119.600 0.021 0.000 2.572 202 M HA 0.000 4.094 4.480 -0.643 0.000 0.227 202 M CA 0.000 55.309 55.300 0.014 0.000 0.988 202 M CB 0.000 32.611 32.600 0.019 0.000 1.302 202 M HN 0.000 nan 8.290 nan 0.000 0.411