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 3pk0_1_B DATA FIRST_RESID -3 DATA SEQUENCE GPGSMFDLQG RSVVVTGGTK GIGRGIATVF ARAGANVAVA GRSTADIDAC DATA SEQUENCE VADLDQLGSG KVIGVQTDVS DRAQCDALAG RAVEEFGGID VVCANAGVFP DATA SEQUENCE DAPLATMTPE QLNGIFAVNV NGTFYAVQAC LDALIASGSG RVVLTSSITG DATA SEQUENCE PITGYPGWSH YGATKAAQLG FMRTAAIELA PHKITVNAIM PGNIMTEGLL DATA SEQUENCE ENGEEYIASM ARSIPAGALG TPEDIGHLAA FLATKEAGYI TGQAIAVDGG DATA SEQUENCE QVLPESLDAI AT 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 174.867 174.900 -0.056 0.000 0.946 -3 G CA 0.000 45.068 45.100 -0.054 0.000 0.502 -2 P HA 0.041 nan 4.420 nan 0.000 0.218 -2 P C 1.802 179.097 177.300 -0.010 0.000 1.148 -2 P CA 1.925 65.014 63.100 -0.018 0.000 0.822 -2 P CB -0.062 31.634 31.700 -0.007 0.000 0.784 -1 G N -0.651 108.141 108.800 -0.013 0.000 2.551 -1 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 -1 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 -1 G C 1.477 176.374 174.900 -0.006 0.000 1.137 -1 G CA 0.925 46.023 45.100 -0.003 0.000 0.798 -1 G HN 0.446 nan 8.290 nan 0.000 0.536 0 S N -1.172 114.512 115.700 -0.028 0.000 2.514 0 S HA 0.321 4.791 4.470 0.000 0.000 0.223 0 S C 1.098 175.659 174.600 -0.065 0.000 1.046 0 S CA -0.346 57.834 58.200 -0.034 0.000 0.914 0 S CB -0.058 63.119 63.200 -0.038 0.000 0.807 0 S HN 0.196 nan 8.310 nan 0.000 0.497 1 M N 2.033 121.555 119.600 -0.130 0.000 2.219 1 M HA 0.253 4.733 4.480 0.000 0.000 0.353 1 M C -0.838 175.336 176.300 -0.210 0.000 1.304 1 M CA 0.247 55.352 55.300 -0.326 0.000 1.115 1 M CB -0.491 31.800 32.600 -0.515 0.000 1.664 1 M HN 0.342 nan 8.290 nan 0.000 0.459 2 F N 1.143 121.125 119.950 0.052 0.000 3.018 2 F HA -0.226 4.301 4.527 0.000 0.000 0.287 2 F C 0.159 175.986 175.800 0.045 0.000 0.813 2 F CA 0.637 58.675 58.000 0.062 0.000 1.209 2 F CB -2.984 36.076 39.000 0.099 0.000 1.321 2 F HN 0.613 nan 8.300 nan 0.000 0.477 3 D N 1.121 121.614 120.400 0.156 0.000 2.450 3 D HA 0.326 4.966 4.640 0.000 0.000 0.247 3 D C 0.826 177.192 176.300 0.110 0.000 1.162 3 D CA 0.423 54.487 54.000 0.106 0.000 0.879 3 D CB 0.561 41.395 40.800 0.057 0.000 1.163 3 D HN 0.363 nan 8.370 nan 0.000 0.472 4 L N 2.470 123.757 121.223 0.105 0.000 2.966 4 L HA 0.182 4.522 4.340 0.000 0.000 0.262 4 L C 0.915 177.831 176.870 0.076 0.000 1.165 4 L CA -0.308 54.599 54.840 0.112 0.000 0.978 4 L CB 0.052 42.214 42.059 0.172 0.000 1.337 4 L HN 0.449 nan 8.230 nan 0.000 0.563 5 Q N 0.997 120.828 119.800 0.053 0.000 2.300 5 Q HA 0.188 4.528 4.340 0.000 0.000 0.280 5 Q C 1.273 177.277 176.000 0.006 0.000 1.033 5 Q CA 1.201 57.021 55.803 0.027 0.000 0.903 5 Q CB 0.598 29.349 28.738 0.022 0.000 1.195 5 Q HN 0.386 nan 8.270 nan 0.000 0.386 6 G N 3.645 112.432 108.800 -0.023 0.000 2.205 6 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 6 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 6 G C 0.154 175.016 174.900 -0.062 0.000 0.980 6 G CA 0.279 45.351 45.100 -0.047 0.000 0.632 6 G HN 0.636 nan 8.290 nan 0.000 0.533 7 R N 0.671 121.146 120.500 -0.041 0.000 2.594 7 R HA 0.489 4.829 4.340 0.000 0.000 0.272 7 R C -0.094 176.125 176.300 -0.136 0.000 1.074 7 R CA 0.430 56.498 56.100 -0.053 0.000 1.105 7 R CB 0.550 30.848 30.300 -0.003 0.000 1.008 7 R HN 0.208 nan 8.270 nan 0.000 0.472 8 S N 1.571 117.192 115.700 -0.133 0.000 2.449 8 S HA 0.409 4.879 4.470 0.000 0.000 0.310 8 S C -0.849 173.670 174.600 -0.135 0.000 1.096 8 S CA -0.778 57.314 58.200 -0.179 0.000 1.095 8 S CB 1.667 64.863 63.200 -0.007 0.000 1.007 8 S HN 0.246 nan 8.310 nan 0.000 0.474 9 V N 3.657 123.460 119.914 -0.185 0.000 2.588 9 V HA 0.501 4.622 4.120 0.000 0.000 0.304 9 V C -0.454 175.600 176.094 -0.066 0.000 1.042 9 V CA -0.769 61.378 62.300 -0.255 0.000 0.877 9 V CB 1.937 33.372 31.823 -0.646 0.000 0.996 9 V HN 0.628 nan 8.190 nan 0.000 0.425 10 V N 5.031 124.912 119.914 -0.054 0.000 2.398 10 V HA 0.512 4.632 4.120 0.000 0.000 0.286 10 V C -0.314 175.762 176.094 -0.031 0.000 1.026 10 V CA -0.472 61.829 62.300 0.003 0.000 0.868 10 V CB 1.926 33.758 31.823 0.016 0.000 0.982 10 V HN 0.641 nan 8.190 nan 0.000 0.443 11 V N 4.218 124.133 119.914 0.002 0.000 2.349 11 V HA 0.368 4.489 4.120 0.000 0.000 0.284 11 V C 0.388 176.499 176.094 0.029 0.000 1.014 11 V CA -0.601 61.709 62.300 0.016 0.000 0.826 11 V CB 1.794 33.641 31.823 0.040 0.000 1.009 11 V HN 1.000 nan 8.190 nan 0.000 0.431 12 T N 0.755 115.325 114.554 0.028 0.000 2.913 12 T HA 0.518 4.868 4.350 0.000 0.000 0.297 12 T C 1.101 175.822 174.700 0.035 0.000 1.029 12 T CA 0.415 62.533 62.100 0.029 0.000 1.104 12 T CB 1.348 70.232 68.868 0.027 0.000 0.964 12 T HN 1.926 nan 8.240 nan 0.000 0.532 13 G N 1.334 110.154 108.800 0.033 0.000 2.323 13 G HA2 -0.122 3.838 3.960 0.000 0.000 0.292 13 G HA3 -0.122 3.838 3.960 0.000 0.000 0.292 13 G C 0.736 175.661 174.900 0.042 0.000 1.040 13 G CA 0.034 45.156 45.100 0.037 0.000 0.942 13 G HN 1.479 nan 8.290 nan 0.000 0.506 14 G N -0.969 107.855 108.800 0.040 0.000 3.141 14 G HA2 0.343 4.303 3.960 0.000 0.000 0.218 14 G HA3 0.343 4.303 3.960 0.000 0.000 0.218 14 G C 1.363 176.288 174.900 0.041 0.000 1.170 14 G CA 1.471 46.599 45.100 0.045 0.000 0.769 14 G HN 1.259 nan 8.290 nan 0.000 0.546 15 T N -4.130 110.445 114.554 0.035 0.000 3.022 15 T HA 0.520 4.870 4.350 0.000 0.000 0.250 15 T C 0.831 175.548 174.700 0.028 0.000 1.060 15 T CA 1.017 63.135 62.100 0.030 0.000 1.013 15 T CB 0.218 69.100 68.868 0.023 0.000 0.982 15 T HN 0.480 nan 8.240 nan 0.000 0.508 16 K N -0.066 120.354 120.400 0.032 0.000 2.512 16 K HA 0.784 5.104 4.320 0.000 0.000 0.263 16 K C 0.796 177.421 176.600 0.042 0.000 0.966 16 K CA -0.246 56.061 56.287 0.034 0.000 0.851 16 K CB 0.613 33.133 32.500 0.033 0.000 1.395 16 K HN 0.952 nan 8.250 nan 0.000 0.440 17 G N 0.487 109.310 108.800 0.039 0.000 2.634 17 G HA2 -0.301 3.659 3.960 0.000 0.000 0.309 17 G HA3 -0.301 3.659 3.960 0.000 0.000 0.309 17 G C 1.238 176.158 174.900 0.032 0.000 1.265 17 G CA 0.938 46.063 45.100 0.042 0.000 0.998 17 G HN 1.257 nan 8.290 nan 0.000 0.551 18 I N 1.760 122.352 120.570 0.037 0.000 2.226 18 I HA -0.062 4.108 4.170 0.000 0.000 0.245 18 I C 3.101 179.238 176.117 0.033 0.000 1.100 18 I CA 1.818 63.133 61.300 0.025 0.000 1.374 18 I CB -0.741 37.274 38.000 0.025 0.000 1.057 18 I HN 0.620 nan 8.210 nan 0.000 0.413 19 G N 0.495 109.324 108.800 0.048 0.000 2.422 19 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 19 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 19 G C 1.779 176.709 174.900 0.051 0.000 1.146 19 G CA 0.624 45.757 45.100 0.054 0.000 0.769 19 G HN 0.290 nan 8.290 nan 0.000 0.547 20 R N 0.306 120.830 120.500 0.039 0.000 2.092 20 R HA -0.003 4.337 4.340 0.000 0.000 0.231 20 R C 2.726 179.037 176.300 0.019 0.000 1.119 20 R CA 1.482 57.602 56.100 0.033 0.000 0.970 20 R CB -0.674 29.641 30.300 0.026 0.000 0.864 20 R HN 0.300 nan 8.270 nan 0.000 0.440 21 G N 1.219 110.022 108.800 0.004 0.000 2.440 21 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 21 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 21 G C 1.451 176.322 174.900 -0.048 0.000 1.154 21 G CA 1.027 46.107 45.100 -0.033 0.000 0.767 21 G HN 0.283 nan 8.290 nan 0.000 0.552 22 I N 1.355 121.929 120.570 0.006 0.000 2.179 22 I HA -0.184 3.986 4.170 0.000 0.000 0.242 22 I C 3.315 179.531 176.117 0.166 0.000 1.088 22 I CA 1.070 62.411 61.300 0.067 0.000 1.357 22 I CB -0.279 37.807 38.000 0.142 0.000 1.051 22 I HN 0.246 nan 8.210 nan 0.000 0.409 23 A N 0.237 123.144 122.820 0.146 0.000 1.933 23 A HA -0.203 4.117 4.320 0.000 0.000 0.218 23 A C 2.379 180.033 177.584 0.117 0.000 1.175 23 A CA 2.448 54.581 52.037 0.159 0.000 0.628 23 A CB -1.077 17.979 19.000 0.093 0.000 0.814 23 A HN 0.398 nan 8.150 nan 0.000 0.444 24 T N -0.354 114.225 114.554 0.042 0.000 2.708 24 T HA -0.111 4.239 4.350 0.000 0.000 0.266 24 T C 1.905 176.583 174.700 -0.036 0.000 1.037 24 T CA 1.594 63.696 62.100 0.003 0.000 1.146 24 T CB -0.431 68.423 68.868 -0.023 0.000 0.865 24 T HN 0.167 nan 8.240 nan 0.000 0.435 25 V N 0.840 120.678 119.914 -0.126 0.000 2.295 25 V HA -0.137 3.984 4.120 0.000 0.000 0.246 25 V C 2.149 178.125 176.094 -0.196 0.000 1.049 25 V CA 1.667 63.819 62.300 -0.248 0.000 1.024 25 V CB -0.825 30.705 31.823 -0.489 0.000 0.648 25 V HN 0.373 nan 8.190 nan 0.000 0.447 26 F N 0.840 120.765 119.950 -0.041 0.000 2.134 26 F HA -0.144 4.383 4.527 0.000 0.000 0.299 26 F C 2.439 178.221 175.800 -0.030 0.000 1.097 26 F CA 1.415 59.399 58.000 -0.028 0.000 1.264 26 F CB -1.073 37.909 39.000 -0.030 0.000 1.001 26 F HN 0.087 nan 8.300 nan 0.000 0.479 27 A N 0.142 123.049 122.820 0.145 0.000 1.877 27 A HA -0.190 4.130 4.320 0.000 0.000 0.216 27 A C 2.365 179.975 177.584 0.043 0.000 1.186 27 A CA 1.528 53.607 52.037 0.071 0.000 0.620 27 A CB -0.667 18.364 19.000 0.052 0.000 0.822 27 A HN 0.270 nan 8.150 nan 0.000 0.443 28 R N -0.653 119.864 120.500 0.027 0.000 2.105 28 R HA -0.116 4.224 4.340 0.000 0.000 0.239 28 R C 2.151 178.468 176.300 0.027 0.000 1.135 28 R CA 1.198 57.309 56.100 0.020 0.000 0.967 28 R CB -0.436 29.869 30.300 0.009 0.000 0.861 28 R HN 0.510 nan 8.270 nan 0.000 0.442 29 A N -0.115 122.723 122.820 0.031 0.000 2.235 29 A HA 0.154 4.474 4.320 0.000 0.000 0.208 29 A C 1.353 178.969 177.584 0.054 0.000 1.172 29 A CA 0.934 52.998 52.037 0.045 0.000 0.786 29 A CB -0.075 18.949 19.000 0.041 0.000 0.804 29 A HN 0.482 nan 8.150 nan 0.000 0.479 30 G N -2.253 106.573 108.800 0.044 0.000 2.141 30 G HA2 0.111 4.071 3.960 0.000 0.000 0.242 30 G HA3 0.111 4.071 3.960 0.000 0.000 0.242 30 G C 0.387 175.290 174.900 0.006 0.000 0.982 30 G CA 0.290 45.403 45.100 0.023 0.000 0.662 30 G HN 1.528 nan 8.290 nan 0.000 0.527 31 A N -0.160 122.680 122.820 0.033 0.000 2.332 31 A HA 0.644 4.964 4.320 0.000 0.000 0.258 31 A C 0.510 178.006 177.584 -0.147 0.000 1.087 31 A CA -0.320 51.703 52.037 -0.024 0.000 0.802 31 A CB 0.334 19.383 19.000 0.081 0.000 1.042 31 A HN 0.349 nan 8.150 nan 0.000 0.489 32 N N 0.023 118.518 118.700 -0.343 0.000 2.514 32 N HA 0.417 5.157 4.740 0.000 0.000 0.277 32 N C -1.044 174.102 175.510 -0.606 0.000 1.126 32 N CA 0.052 52.678 53.050 -0.708 0.000 0.978 32 N CB 1.439 39.065 38.487 -1.435 0.000 1.106 32 N HN 0.299 nan 8.380 nan 0.000 0.461 33 V N 0.721 120.439 119.914 -0.327 0.000 2.569 33 V HA 0.550 4.670 4.120 0.000 0.000 0.301 33 V C -0.322 175.940 176.094 0.281 0.000 1.044 33 V CA -1.108 61.188 62.300 -0.007 0.000 0.874 33 V CB 1.597 33.435 31.823 0.026 0.000 1.002 33 V HN 0.740 nan 8.190 nan 0.000 0.424 34 A N 4.666 127.691 122.820 0.342 0.000 2.253 34 A HA 0.792 5.112 4.320 0.000 0.000 0.316 34 A C -0.236 177.411 177.584 0.106 0.000 1.327 34 A CA -0.531 51.642 52.037 0.227 0.000 0.917 34 A CB 0.981 20.059 19.000 0.130 0.000 1.162 34 A HN 1.378 nan 8.150 nan 0.000 0.535 35 V N 0.806 120.769 119.914 0.080 0.000 2.439 35 V HA 0.867 4.987 4.120 0.000 0.000 0.282 35 V C 0.298 176.413 176.094 0.036 0.000 1.039 35 V CA -0.333 61.999 62.300 0.053 0.000 0.913 35 V CB 0.811 32.666 31.823 0.052 0.000 0.983 35 V HN 1.283 nan 8.190 nan 0.000 0.460 36 A N 3.393 126.231 122.820 0.030 0.000 2.340 36 A HA 1.064 5.384 4.320 0.000 0.000 0.331 36 A C 0.302 177.899 177.584 0.022 0.000 1.140 36 A CA -0.017 52.033 52.037 0.021 0.000 0.801 36 A CB 1.469 20.480 19.000 0.019 0.000 1.234 36 A HN 2.039 nan 8.150 nan 0.000 0.469 37 G N -0.291 108.518 108.800 0.016 0.000 2.550 37 G HA2 0.466 4.426 3.960 0.000 0.000 0.293 37 G HA3 0.466 4.426 3.960 0.000 0.000 0.293 37 G C -0.176 174.729 174.900 0.009 0.000 1.402 37 G CA -0.655 44.454 45.100 0.014 0.000 0.784 37 G HN 0.553 nan 8.290 nan 0.000 0.482 38 R N -0.686 119.818 120.500 0.005 0.000 2.237 38 R HA 0.200 4.540 4.340 0.000 0.000 0.195 38 R C 0.905 177.205 176.300 0.000 0.000 0.956 38 R CA 0.490 56.591 56.100 0.002 0.000 1.029 38 R CB 0.592 30.890 30.300 -0.002 0.000 0.972 38 R HN 0.339 nan 8.270 nan 0.000 0.493 39 S N 0.815 116.516 115.700 0.001 0.000 2.438 39 S HA 0.097 4.567 4.470 0.000 0.000 0.316 39 S C 1.153 175.754 174.600 0.002 0.000 1.084 39 S CA -0.612 57.588 58.200 -0.000 0.000 1.107 39 S CB 1.443 64.642 63.200 -0.001 0.000 0.981 39 S HN 0.312 nan 8.310 nan 0.000 0.466 40 T N 3.134 117.689 114.554 0.001 0.000 2.833 40 T HA -0.056 4.294 4.350 0.000 0.000 0.269 40 T C 1.903 176.605 174.700 0.004 0.000 1.054 40 T CA 1.099 63.200 62.100 0.002 0.000 1.135 40 T CB -0.473 68.396 68.868 0.001 0.000 0.869 40 T HN 0.661 nan 8.240 nan 0.000 0.466 41 A N 2.086 124.908 122.820 0.003 0.000 1.929 41 A HA -0.036 4.285 4.320 0.000 0.000 0.216 41 A C 2.168 179.756 177.584 0.007 0.000 1.176 41 A CA 1.478 53.517 52.037 0.004 0.000 0.628 41 A CB -0.627 18.374 19.000 0.003 0.000 0.816 41 A HN 0.439 nan 8.150 nan 0.000 0.444 42 D N 0.144 120.548 120.400 0.007 0.000 2.144 42 D HA -0.083 4.557 4.640 0.000 0.000 0.200 42 D C 1.843 178.151 176.300 0.013 0.000 0.978 42 D CA 0.968 54.973 54.000 0.009 0.000 0.833 42 D CB -0.317 40.488 40.800 0.009 0.000 0.961 42 D HN 0.517 nan 8.370 nan 0.000 0.470 43 I N 1.150 121.728 120.570 0.013 0.000 2.142 43 I HA -0.259 3.911 4.170 0.000 0.000 0.240 43 I C 1.852 177.980 176.117 0.017 0.000 1.078 43 I CA 1.172 62.482 61.300 0.016 0.000 1.343 43 I CB -0.171 37.837 38.000 0.013 0.000 1.046 43 I HN -0.131 nan 8.210 nan 0.000 0.405 44 D N 1.022 121.430 120.400 0.014 0.000 2.123 44 D HA -0.158 4.482 4.640 0.000 0.000 0.196 44 D C 2.221 178.531 176.300 0.016 0.000 0.992 44 D CA 1.596 55.605 54.000 0.014 0.000 0.833 44 D CB -0.235 40.571 40.800 0.010 0.000 0.954 44 D HN 0.370 nan 8.370 nan 0.000 0.455 45 A N 0.287 123.116 122.820 0.014 0.000 1.873 45 A HA -0.187 4.133 4.320 0.000 0.000 0.215 45 A C 2.504 180.099 177.584 0.018 0.000 1.186 45 A CA 1.545 53.591 52.037 0.015 0.000 0.616 45 A CB -1.190 17.818 19.000 0.012 0.000 0.823 45 A HN 0.428 nan 8.150 nan 0.000 0.442 46 C N -0.928 118.384 119.300 0.020 0.000 2.413 46 C HA -0.081 4.379 4.460 0.000 0.000 0.276 46 C C 2.699 177.706 174.990 0.029 0.000 1.236 46 C CA 1.432 60.465 59.018 0.024 0.000 1.735 46 C CB -1.357 26.399 27.740 0.027 0.000 2.031 46 C HN 0.408 nan 8.230 nan 0.000 0.474 47 V N 1.581 121.514 119.914 0.031 0.000 2.343 47 V HA -0.152 3.968 4.120 0.000 0.000 0.247 47 V C 2.911 179.025 176.094 0.033 0.000 1.051 47 V CA 2.219 64.542 62.300 0.038 0.000 1.036 47 V CB -1.345 30.502 31.823 0.039 0.000 0.654 47 V HN 0.706 nan 8.190 nan 0.000 0.451 48 A N -0.016 122.820 122.820 0.027 0.000 1.883 48 A HA -0.283 4.037 4.320 0.000 0.000 0.217 48 A C 1.993 179.590 177.584 0.022 0.000 1.186 48 A CA 2.274 54.324 52.037 0.023 0.000 0.624 48 A CB -0.664 18.347 19.000 0.018 0.000 0.822 48 A HN 0.551 nan 8.150 nan 0.000 0.444 49 D N -0.455 119.958 120.400 0.021 0.000 2.097 49 D HA -0.076 4.564 4.640 0.000 0.000 0.197 49 D C 1.773 178.087 176.300 0.022 0.000 0.984 49 D CA 0.935 54.947 54.000 0.020 0.000 0.826 49 D CB -0.359 40.452 40.800 0.018 0.000 0.973 49 D HN 0.265 nan 8.370 nan 0.000 0.460 50 L N 0.848 122.087 121.223 0.027 0.000 2.141 50 L HA -0.110 4.230 4.340 0.000 0.000 0.209 50 L C 1.781 178.670 176.870 0.031 0.000 1.094 50 L CA 1.332 56.191 54.840 0.031 0.000 0.763 50 L CB -0.589 41.494 42.059 0.040 0.000 0.908 50 L HN -0.060 nan 8.230 nan 0.000 0.437 51 D N -0.895 119.525 120.400 0.032 0.000 2.219 51 D HA -0.172 4.468 4.640 0.000 0.000 0.205 51 D C 1.998 178.312 176.300 0.024 0.000 0.970 51 D CA 0.837 54.856 54.000 0.031 0.000 0.851 51 D CB 0.168 40.989 40.800 0.036 0.000 0.943 51 D HN 0.413 nan 8.370 nan 0.000 0.488 52 Q N -0.644 119.169 119.800 0.022 0.000 2.435 52 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 52 Q C 1.897 177.907 176.000 0.017 0.000 0.956 52 Q CA 0.261 56.074 55.803 0.018 0.000 0.917 52 Q CB 0.388 29.136 28.738 0.016 0.000 0.997 52 Q HN 0.397 nan 8.270 nan 0.000 0.497 53 L N -0.697 120.537 121.223 0.018 0.000 2.446 53 L HA 0.152 4.492 4.340 0.000 0.000 0.219 53 L C 1.059 177.939 176.870 0.017 0.000 1.116 53 L CA 0.302 55.152 54.840 0.017 0.000 0.844 53 L CB 0.218 42.288 42.059 0.018 0.000 0.970 53 L HN 0.103 nan 8.230 nan 0.000 0.457 54 G N -1.458 107.352 108.800 0.016 0.000 2.606 54 G HA2 0.236 4.196 3.960 0.000 0.000 0.300 54 G HA3 0.236 4.196 3.960 0.000 0.000 0.300 54 G C 0.169 175.074 174.900 0.008 0.000 1.360 54 G CA 0.331 45.439 45.100 0.014 0.000 0.783 54 G HN -0.106 nan 8.290 nan 0.000 0.484 55 S N -1.146 114.557 115.700 0.004 0.000 2.527 55 S HA 0.290 4.760 4.470 0.000 0.000 0.222 55 S C 1.348 175.941 174.600 -0.012 0.000 0.985 55 S CA 0.808 59.008 58.200 0.000 0.000 0.921 55 S CB -0.143 63.057 63.200 0.002 0.000 0.772 55 S HN 1.246 nan 8.310 nan 0.000 0.529 56 G N 0.972 109.755 108.800 -0.028 0.000 2.634 56 G HA2 0.490 4.450 3.960 0.000 0.000 0.255 56 G HA3 0.490 4.450 3.960 0.000 0.000 0.255 56 G C -0.311 174.554 174.900 -0.058 0.000 1.205 56 G CA -0.349 44.707 45.100 -0.072 0.000 0.884 56 G HN 0.694 nan 8.290 nan 0.000 0.549 57 K N -0.390 119.954 120.400 -0.093 0.000 2.234 57 K HA 0.611 4.931 4.320 0.000 0.000 0.282 57 K C -0.451 176.178 176.600 0.048 0.000 1.039 57 K CA -0.537 55.766 56.287 0.026 0.000 0.928 57 K CB 1.362 33.961 32.500 0.165 0.000 1.039 57 K HN 0.612 nan 8.250 nan 0.000 0.470 58 V N 3.768 123.748 119.914 0.111 0.000 2.448 58 V HA 0.637 4.757 4.120 0.000 0.000 0.295 58 V C 0.082 176.282 176.094 0.176 0.000 1.025 58 V CA -0.707 61.679 62.300 0.144 0.000 0.859 58 V CB 0.762 32.633 31.823 0.079 0.000 0.988 58 V HN 0.892 nan 8.190 nan 0.000 0.431 59 I N 1.526 122.226 120.570 0.217 0.000 3.002 59 I HA 1.059 5.229 4.170 0.000 0.000 0.310 59 I C 0.106 176.266 176.117 0.072 0.000 1.087 59 I CA -0.747 60.617 61.300 0.108 0.000 1.017 59 I CB 2.558 40.575 38.000 0.029 0.000 1.226 59 I HN 0.636 nan 8.210 nan 0.000 0.443 60 G N 2.340 111.160 108.800 0.033 0.000 2.524 60 G HA2 0.672 4.633 3.960 0.000 0.000 0.310 60 G HA3 0.672 4.633 3.960 0.000 0.000 0.310 60 G C -1.489 173.411 174.900 0.001 0.000 1.279 60 G CA -0.723 44.391 45.100 0.022 0.000 0.974 60 G HN 0.554 nan 8.290 nan 0.000 0.484 61 V N 1.315 121.229 119.914 -0.001 0.000 2.612 61 V HA 0.330 4.450 4.120 0.000 0.000 0.301 61 V C -0.142 175.950 176.094 -0.004 0.000 1.059 61 V CA -0.817 61.476 62.300 -0.011 0.000 0.886 61 V CB 1.614 33.422 31.823 -0.025 0.000 1.007 61 V HN 0.880 nan 8.190 nan 0.000 0.426 62 Q N 2.547 122.345 119.800 -0.005 0.000 2.286 62 Q HA 0.467 4.807 4.340 0.000 0.000 0.267 62 Q C -0.733 175.267 176.000 -0.001 0.000 1.028 62 Q CA 0.369 56.172 55.803 -0.001 0.000 0.901 62 Q CB 0.807 29.544 28.738 -0.002 0.000 1.183 62 Q HN 0.845 nan 8.270 nan 0.000 0.392 63 T N 3.837 118.394 114.554 0.005 0.000 3.071 63 T HA 0.108 4.458 4.350 0.000 0.000 0.311 63 T C -1.552 173.158 174.700 0.016 0.000 1.042 63 T CA -0.788 61.318 62.100 0.010 0.000 1.028 63 T CB 1.214 70.090 68.868 0.013 0.000 1.068 63 T HN 0.548 nan 8.240 nan 0.000 0.451 64 D N 2.952 123.364 120.400 0.020 0.000 2.411 64 D HA 0.186 4.826 4.640 0.000 0.000 0.225 64 D C 1.578 177.909 176.300 0.051 0.000 1.156 64 D CA -0.808 53.209 54.000 0.029 0.000 0.874 64 D CB 1.061 41.876 40.800 0.025 0.000 1.034 64 D HN 0.350 nan 8.370 nan 0.000 0.502 65 V N 2.217 122.164 119.914 0.056 0.000 2.913 65 V HA -0.141 3.980 4.120 0.000 0.000 0.260 65 V C 1.773 177.958 176.094 0.152 0.000 1.098 65 V CA 1.665 64.019 62.300 0.089 0.000 1.121 65 V CB -1.093 30.766 31.823 0.059 0.000 0.714 65 V HN 0.520 nan 8.190 nan 0.000 0.487 66 S N -0.413 115.359 115.700 0.120 0.000 2.555 66 S HA -0.065 4.405 4.470 0.000 0.000 0.230 66 S C 0.823 175.582 174.600 0.265 0.000 0.978 66 S CA 0.710 59.008 58.200 0.162 0.000 0.934 66 S CB -0.551 62.702 63.200 0.089 0.000 0.766 66 S HN 0.721 nan 8.310 nan 0.000 0.533 67 D N 1.105 121.612 120.400 0.178 0.000 2.427 67 D HA 0.329 4.969 4.640 0.000 0.000 0.226 67 D C 0.958 177.243 176.300 -0.026 0.000 1.076 67 D CA -0.608 53.432 54.000 0.068 0.000 0.849 67 D CB 1.510 42.325 40.800 0.026 0.000 1.052 67 D HN 0.044 nan 8.370 nan 0.000 0.515 68 R N 3.904 124.198 120.500 -0.342 0.000 2.117 68 R HA -0.148 4.193 4.340 0.000 0.000 0.243 68 R C 1.617 177.779 176.300 -0.230 0.000 1.143 68 R CA 2.236 57.989 56.100 -0.577 0.000 0.968 68 R CB -0.580 29.080 30.300 -1.066 0.000 0.863 68 R HN 0.430 nan 8.270 nan 0.000 0.444 69 A N 0.061 122.783 122.820 -0.164 0.000 1.969 69 A HA -0.163 4.157 4.320 0.000 0.000 0.218 69 A C 2.044 179.594 177.584 -0.057 0.000 1.169 69 A CA 1.497 53.476 52.037 -0.096 0.000 0.635 69 A CB -0.397 18.557 19.000 -0.076 0.000 0.810 69 A HN 0.563 nan 8.150 nan 0.000 0.445 70 Q N -1.149 118.628 119.800 -0.039 0.000 2.172 70 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 70 Q C 2.249 178.245 176.000 -0.006 0.000 0.964 70 Q CA 1.378 57.172 55.803 -0.016 0.000 0.855 70 Q CB -0.369 28.370 28.738 0.000 0.000 0.918 70 Q HN 0.758 nan 8.270 nan 0.000 0.444 71 C N 1.199 120.502 119.300 0.006 0.000 2.429 71 C HA -0.133 4.327 4.460 0.000 0.000 0.277 71 C C 2.102 177.092 174.990 -0.000 0.000 1.262 71 C CA 0.645 59.678 59.018 0.025 0.000 1.733 71 C CB -0.747 27.040 27.740 0.078 0.000 2.010 71 C HN 0.525 nan 8.230 nan 0.000 0.483 72 D N 0.978 121.364 120.400 -0.023 0.000 2.123 72 D HA -0.097 4.543 4.640 0.000 0.000 0.196 72 D C 2.285 178.567 176.300 -0.030 0.000 0.992 72 D CA 1.745 55.728 54.000 -0.028 0.000 0.833 72 D CB -0.515 40.258 40.800 -0.043 0.000 0.954 72 D HN 0.515 nan 8.370 nan 0.000 0.455 73 A N 0.761 123.562 122.820 -0.032 0.000 1.902 73 A HA -0.134 4.186 4.320 0.000 0.000 0.217 73 A C 2.151 179.711 177.584 -0.040 0.000 1.181 73 A CA 1.010 53.025 52.037 -0.035 0.000 0.623 73 A CB -0.696 18.285 19.000 -0.032 0.000 0.818 73 A HN 0.249 nan 8.150 nan 0.000 0.443 74 L N 0.031 121.236 121.223 -0.031 0.000 1.989 74 L HA -0.125 4.215 4.340 0.000 0.000 0.211 74 L C 2.630 179.470 176.870 -0.050 0.000 1.071 74 L CA 2.494 57.313 54.840 -0.036 0.000 0.749 74 L CB -0.969 41.082 42.059 -0.014 0.000 0.890 74 L HN 0.335 nan 8.230 nan 0.000 0.431 75 A N -0.494 122.306 122.820 -0.034 0.000 1.908 75 A HA -0.091 4.229 4.320 0.000 0.000 0.218 75 A C 2.350 179.900 177.584 -0.058 0.000 1.181 75 A CA 1.673 53.689 52.037 -0.036 0.000 0.627 75 A CB -1.659 17.332 19.000 -0.016 0.000 0.818 75 A HN 0.578 nan 8.150 nan 0.000 0.445 76 G N -0.750 108.016 108.800 -0.057 0.000 2.418 76 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 76 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 76 G C 1.712 176.554 174.900 -0.096 0.000 1.158 76 G CA 0.746 45.807 45.100 -0.064 0.000 0.771 76 G HN 0.411 nan 8.290 nan 0.000 0.545 77 R N 0.741 121.173 120.500 -0.113 0.000 2.081 77 R HA -0.005 4.336 4.340 0.000 0.000 0.235 77 R C 2.974 179.101 176.300 -0.288 0.000 1.131 77 R CA 1.333 57.335 56.100 -0.163 0.000 0.960 77 R CB -1.037 29.177 30.300 -0.144 0.000 0.856 77 R HN 0.356 nan 8.270 nan 0.000 0.436 78 A N 0.652 123.291 122.820 -0.302 0.000 1.902 78 A HA -0.109 4.211 4.320 0.000 0.000 0.217 78 A C 2.499 179.863 177.584 -0.368 0.000 1.181 78 A CA 1.591 53.325 52.037 -0.505 0.000 0.623 78 A CB -0.588 18.287 19.000 -0.208 0.000 0.818 78 A HN 0.109 nan 8.150 nan 0.000 0.443 79 V N 0.138 119.956 119.914 -0.160 0.000 2.343 79 V HA -0.266 3.854 4.120 0.000 0.000 0.247 79 V C 2.546 178.591 176.094 -0.081 0.000 1.051 79 V CA 2.271 64.528 62.300 -0.071 0.000 1.036 79 V CB -0.724 31.075 31.823 -0.041 0.000 0.654 79 V HN 0.785 nan 8.190 nan 0.000 0.451 80 E N -0.083 120.048 120.200 -0.116 0.000 2.085 80 E HA -0.250 4.100 4.350 0.000 0.000 0.194 80 E C 2.165 178.705 176.600 -0.101 0.000 0.994 80 E CA 1.490 57.834 56.400 -0.092 0.000 0.801 80 E CB 0.024 29.669 29.700 -0.092 0.000 0.743 80 E HN 0.592 nan 8.360 nan 0.000 0.453 81 E N -0.650 119.421 120.200 -0.216 0.000 2.122 81 E HA -0.074 4.276 4.350 0.000 0.000 0.190 81 E C 1.705 178.338 176.600 0.055 0.000 0.977 81 E CA 0.636 56.927 56.400 -0.182 0.000 0.820 81 E CB 0.027 29.483 29.700 -0.407 0.000 0.770 81 E HN 0.351 nan 8.360 nan 0.000 0.462 82 F N -0.668 119.276 119.950 -0.009 0.000 2.678 82 F HA 0.335 4.862 4.527 0.000 0.000 0.291 82 F C 1.795 177.589 175.800 -0.009 0.000 1.123 82 F CA 0.483 58.477 58.000 -0.010 0.000 1.395 82 F CB -0.032 38.959 39.000 -0.016 0.000 1.121 82 F HN 0.109 nan 8.300 nan 0.000 0.592 83 G N -0.107 108.780 108.800 0.145 0.000 2.175 83 G HA2 0.078 4.038 3.960 0.000 0.000 0.244 83 G HA3 0.078 4.038 3.960 0.000 0.000 0.244 83 G C 0.557 175.500 174.900 0.072 0.000 0.982 83 G CA 0.098 45.246 45.100 0.081 0.000 0.641 83 G HN 0.950 nan 8.290 nan 0.000 0.527 84 G N -1.246 107.618 108.800 0.106 0.000 2.342 84 G HA2 0.593 4.553 3.960 0.000 0.000 0.297 84 G HA3 0.593 4.553 3.960 0.000 0.000 0.297 84 G C -1.685 173.282 174.900 0.111 0.000 1.313 84 G CA -0.301 44.844 45.100 0.075 0.000 0.830 84 G HN 0.888 nan 8.290 nan 0.000 0.506 85 I N 0.743 121.353 120.570 0.065 0.000 2.512 85 I HA 0.333 4.503 4.170 0.000 0.000 0.287 85 I C -0.404 175.724 176.117 0.018 0.000 1.069 85 I CA -0.774 60.562 61.300 0.059 0.000 1.056 85 I CB 2.419 40.444 38.000 0.041 0.000 1.229 85 I HN 0.494 nan 8.210 nan 0.000 0.429 86 D N 4.106 124.503 120.400 -0.004 0.000 2.338 86 D HA 0.135 4.775 4.640 0.000 0.000 0.208 86 D C 0.195 176.472 176.300 -0.038 0.000 0.997 86 D CA 1.133 55.121 54.000 -0.019 0.000 0.880 86 D CB 1.306 42.092 40.800 -0.024 0.000 0.980 86 D HN 0.157 nan 8.370 nan 0.000 0.509 87 V N 1.467 121.335 119.914 -0.076 0.000 2.623 87 V HA 0.303 4.423 4.120 0.000 0.000 0.304 87 V C -0.546 175.487 176.094 -0.101 0.000 1.054 87 V CA -0.953 61.283 62.300 -0.107 0.000 0.882 87 V CB 2.949 34.635 31.823 -0.229 0.000 1.002 87 V HN -0.186 nan 8.190 nan 0.000 0.424 88 V N 4.877 124.760 119.914 -0.053 0.000 2.384 88 V HA 0.480 4.600 4.120 0.000 0.000 0.287 88 V C -0.326 175.757 176.094 -0.019 0.000 1.020 88 V CA -0.130 62.151 62.300 -0.032 0.000 0.850 88 V CB 1.291 33.116 31.823 0.004 0.000 0.987 88 V HN 1.065 nan 8.190 nan 0.000 0.436 89 C N 7.234 126.521 119.300 -0.023 0.000 2.176 89 C HA 0.656 5.116 4.460 0.000 0.000 0.329 89 C C 1.002 176.007 174.990 0.025 0.000 1.113 89 C CA -0.718 58.312 59.018 0.018 0.000 1.562 89 C CB -0.291 27.475 27.740 0.042 0.000 2.040 89 C HN 0.987 nan 8.230 nan 0.000 0.460 90 A N 3.273 126.110 122.820 0.027 0.000 2.805 90 A HA 0.223 4.543 4.320 0.000 0.000 0.301 90 A C 0.972 178.568 177.584 0.020 0.000 1.557 90 A CA 0.038 52.085 52.037 0.017 0.000 1.254 90 A CB -0.415 18.588 19.000 0.005 0.000 1.114 90 A HN 0.913 nan 8.150 nan 0.000 0.553 91 N N 1.991 120.708 118.700 0.029 0.000 2.407 91 N HA 0.185 4.925 4.740 0.000 0.000 0.182 91 N C 0.823 176.359 175.510 0.044 0.000 1.079 91 N CA 0.635 53.709 53.050 0.040 0.000 0.882 91 N CB 0.090 38.608 38.487 0.052 0.000 1.106 91 N HN 0.578 nan 8.380 nan 0.000 0.461 92 A N -0.054 122.787 122.820 0.035 0.000 2.565 92 A HA 0.488 4.808 4.320 0.000 0.000 0.237 92 A C 0.587 178.197 177.584 0.044 0.000 1.053 92 A CA 0.806 52.866 52.037 0.038 0.000 0.755 92 A CB -0.576 18.439 19.000 0.025 0.000 0.980 92 A HN 0.460 nan 8.150 nan 0.000 0.506 93 G N -0.131 108.712 108.800 0.072 0.000 2.616 93 G HA2 0.636 4.596 3.960 0.000 0.000 0.294 93 G HA3 0.636 4.596 3.960 0.000 0.000 0.294 93 G C -0.930 174.045 174.900 0.125 0.000 1.489 93 G CA 0.110 45.272 45.100 0.103 0.000 0.836 93 G HN 2.003 nan 8.290 nan 0.000 0.527 94 V N -1.195 118.778 119.914 0.098 0.000 2.960 94 V HA 0.920 5.040 4.120 0.000 0.000 0.315 94 V C -0.323 175.812 176.094 0.068 0.000 1.087 94 V CA -1.196 61.066 62.300 -0.064 0.000 0.982 94 V CB 1.655 33.395 31.823 -0.139 0.000 1.039 94 V HN 1.351 nan 8.190 nan 0.000 0.437 95 F N 0.510 120.432 119.950 -0.046 0.000 2.576 95 F HA 0.671 5.198 4.527 0.000 0.000 0.365 95 F C -2.424 173.431 175.800 0.091 0.000 1.506 95 F CA -2.150 55.754 58.000 -0.160 0.000 1.113 95 F CB -0.206 38.413 39.000 -0.634 0.000 1.293 95 F HN 0.400 nan 8.300 nan 0.000 0.540 96 P HA 0.100 nan 4.420 nan 0.000 0.269 96 P C -0.512 176.789 177.300 0.001 0.000 1.215 96 P CA 0.143 63.249 63.100 0.010 0.000 0.780 96 P CB 1.257 32.941 31.700 -0.026 0.000 0.898 97 D N -0.154 120.125 120.400 -0.202 0.000 2.217 97 D HA 0.555 5.195 4.640 0.000 0.000 0.248 97 D C -1.033 175.077 176.300 -0.316 0.000 1.008 97 D CA -1.046 52.564 54.000 -0.650 0.000 0.914 97 D CB 1.632 41.737 40.800 -1.157 0.000 1.182 97 D HN 0.461 nan 8.370 nan 0.000 0.451 98 A N 1.729 124.299 122.820 -0.417 0.000 2.500 98 A HA 0.522 4.842 4.320 0.000 0.000 0.288 98 A C -2.975 174.405 177.584 -0.339 0.000 1.045 98 A CA -1.236 50.592 52.037 -0.349 0.000 0.830 98 A CB 1.218 19.993 19.000 -0.375 0.000 1.337 98 A HN 0.374 nan 8.150 nan 0.000 0.400 99 P HA 0.094 nan 4.420 nan 0.000 0.266 99 P C 1.121 178.342 177.300 -0.132 0.000 1.195 99 P CA -0.293 62.721 63.100 -0.143 0.000 0.768 99 P CB 0.659 32.304 31.700 -0.092 0.000 0.838 100 L N 4.062 125.232 121.223 -0.088 0.000 2.079 100 L HA -0.184 4.156 4.340 0.000 0.000 0.210 100 L C 2.095 178.934 176.870 -0.052 0.000 1.081 100 L CA 2.224 57.024 54.840 -0.066 0.000 0.752 100 L CB -1.452 40.594 42.059 -0.021 0.000 0.896 100 L HN 0.439 nan 8.230 nan 0.000 0.433 101 A N -1.645 121.150 122.820 -0.042 0.000 2.019 101 A HA -0.171 4.149 4.320 0.000 0.000 0.219 101 A C 2.148 179.709 177.584 -0.038 0.000 1.164 101 A CA 2.089 54.108 52.037 -0.031 0.000 0.644 101 A CB -0.906 18.080 19.000 -0.023 0.000 0.805 101 A HN 0.601 nan 8.150 nan 0.000 0.449 102 T N -4.409 110.113 114.554 -0.054 0.000 3.003 102 T HA 0.360 4.710 4.350 0.000 0.000 0.261 102 T C 0.650 175.313 174.700 -0.062 0.000 1.003 102 T CA 0.068 62.137 62.100 -0.052 0.000 0.917 102 T CB -0.397 68.440 68.868 -0.053 0.000 1.084 102 T HN 0.309 nan 8.240 nan 0.000 0.522 103 M N 4.468 124.016 119.600 -0.087 0.000 2.284 103 M HA 0.186 4.666 4.480 0.000 0.000 0.351 103 M C 0.261 176.531 176.300 -0.050 0.000 1.443 103 M CA 0.269 55.508 55.300 -0.102 0.000 1.031 103 M CB 0.555 33.058 32.600 -0.163 0.000 1.893 103 M HN 0.441 nan 8.290 nan 0.000 0.456 104 T N 2.764 117.300 114.554 -0.029 0.000 2.902 104 T HA 0.448 4.798 4.350 0.000 0.000 0.280 104 T C -2.198 172.508 174.700 0.011 0.000 0.992 104 T CA -1.679 60.415 62.100 -0.009 0.000 1.015 104 T CB 1.007 69.872 68.868 -0.005 0.000 1.044 104 T HN 0.494 nan 8.240 nan 0.000 0.520 105 P HA -0.091 nan 4.420 nan 0.000 0.216 105 P C 1.187 178.506 177.300 0.033 0.000 1.150 105 P CA 1.065 64.174 63.100 0.016 0.000 0.843 105 P CB 0.064 31.766 31.700 0.003 0.000 0.787 106 E N -0.495 119.722 120.200 0.029 0.000 2.077 106 E HA -0.190 4.160 4.350 0.000 0.000 0.193 106 E C 2.147 178.785 176.600 0.064 0.000 0.989 106 E CA 1.224 57.646 56.400 0.037 0.000 0.800 106 E CB -0.881 28.832 29.700 0.022 0.000 0.746 106 E HN 0.389 nan 8.360 nan 0.000 0.452 107 Q N -0.275 119.568 119.800 0.072 0.000 2.084 107 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 107 Q C 2.159 178.298 176.000 0.231 0.000 0.978 107 Q CA 1.049 56.929 55.803 0.129 0.000 0.844 107 Q CB -0.168 28.632 28.738 0.103 0.000 0.898 107 Q HN 0.202 nan 8.270 nan 0.000 0.426 108 L N 1.138 122.482 121.223 0.202 0.000 2.005 108 L HA -0.144 4.196 4.340 0.000 0.000 0.207 108 L C 1.702 178.741 176.870 0.282 0.000 1.072 108 L CA 1.741 56.749 54.840 0.279 0.000 0.744 108 L CB -0.581 41.569 42.059 0.151 0.000 0.895 108 L HN 0.156 nan 8.230 nan 0.000 0.433 109 N N -0.051 118.740 118.700 0.151 0.000 2.166 109 N HA -0.136 4.604 4.740 0.000 0.000 0.186 109 N C 1.712 177.312 175.510 0.150 0.000 1.019 109 N CA 1.445 54.571 53.050 0.127 0.000 0.856 109 N CB -0.459 38.062 38.487 0.056 0.000 0.993 109 N HN 0.576 nan 8.380 nan 0.000 0.426 110 G N 1.404 110.277 108.800 0.121 0.000 2.408 110 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 110 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 110 G C 1.589 176.533 174.900 0.074 0.000 1.150 110 G CA 0.117 45.267 45.100 0.084 0.000 0.776 110 G HN 0.290 nan 8.290 nan 0.000 0.542 111 I N -1.064 119.559 120.570 0.089 0.000 2.353 111 I HA 0.045 4.215 4.170 0.000 0.000 0.248 111 I C 2.284 178.362 176.117 -0.064 0.000 1.119 111 I CA 0.698 61.986 61.300 -0.020 0.000 1.417 111 I CB 0.031 37.938 38.000 -0.156 0.000 1.078 111 I HN 0.160 nan 8.210 nan 0.000 0.421 112 F N 0.906 120.855 119.950 -0.001 0.000 2.186 112 F HA -0.149 4.378 4.527 0.000 0.000 0.299 112 F C 2.550 178.325 175.800 -0.043 0.000 1.090 112 F CA 1.328 59.317 58.000 -0.017 0.000 1.307 112 F CB -0.564 38.429 39.000 -0.011 0.000 1.019 112 F HN 0.097 nan 8.300 nan 0.000 0.489 113 A N -0.260 122.631 122.820 0.120 0.000 1.877 113 A HA -0.135 4.185 4.320 0.000 0.000 0.216 113 A C 2.308 179.893 177.584 0.002 0.000 1.186 113 A CA 2.045 54.111 52.037 0.049 0.000 0.620 113 A CB -1.151 17.886 19.000 0.062 0.000 0.822 113 A HN 0.161 nan 8.150 nan 0.000 0.443 114 V N 0.591 120.503 119.914 -0.003 0.000 2.283 114 V HA -0.195 3.925 4.120 0.000 0.000 0.243 114 V C 2.212 178.276 176.094 -0.051 0.000 1.039 114 V CA 2.154 64.442 62.300 -0.019 0.000 1.016 114 V CB -0.995 30.820 31.823 -0.013 0.000 0.650 114 V HN 0.529 nan 8.190 nan 0.000 0.449 115 N N -0.243 118.406 118.700 -0.085 0.000 2.216 115 N HA -0.060 4.680 4.740 0.000 0.000 0.183 115 N C 1.471 176.901 175.510 -0.134 0.000 1.017 115 N CA 1.147 54.127 53.050 -0.118 0.000 0.861 115 N CB -0.046 38.327 38.487 -0.191 0.000 0.986 115 N HN 0.362 nan 8.380 nan 0.000 0.428 116 V N 0.494 120.334 119.914 -0.124 0.000 2.721 116 V HA 0.070 4.190 4.120 0.000 0.000 0.236 116 V C 1.495 177.550 176.094 -0.064 0.000 1.116 116 V CA 0.565 62.840 62.300 -0.042 0.000 1.148 116 V CB -0.386 31.486 31.823 0.081 0.000 0.886 116 V HN 0.110 nan 8.190 nan 0.000 0.490 117 N N 1.692 120.286 118.700 -0.177 0.000 2.149 117 N HA -0.123 4.617 4.740 0.000 0.000 0.188 117 N C 1.805 176.953 175.510 -0.604 0.000 1.019 117 N CA 1.688 54.416 53.050 -0.536 0.000 0.857 117 N CB -0.712 37.463 38.487 -0.520 0.000 0.997 117 N HN 0.506 nan 8.380 nan 0.000 0.426 118 G N -0.414 108.239 108.800 -0.244 0.000 2.443 118 G HA2 -0.187 3.773 3.960 0.000 0.000 0.219 118 G HA3 -0.187 3.773 3.960 0.000 0.000 0.219 118 G C 1.583 176.430 174.900 -0.088 0.000 1.131 118 G CA 1.209 46.252 45.100 -0.094 0.000 0.775 118 G HN 0.264 nan 8.290 nan 0.000 0.547 119 T N 0.896 115.363 114.554 -0.145 0.000 2.701 119 T HA -0.042 4.308 4.350 0.000 0.000 0.263 119 T C 2.022 176.525 174.700 -0.328 0.000 1.040 119 T CA 0.946 62.920 62.100 -0.210 0.000 1.147 119 T CB -0.365 68.339 68.868 -0.273 0.000 0.865 119 T HN 0.231 nan 8.240 nan 0.000 0.426 120 F N 0.425 120.044 119.950 -0.551 0.000 2.091 120 F HA -0.179 4.348 4.527 0.000 0.000 0.299 120 F C 2.314 178.055 175.800 -0.097 0.000 1.103 120 F CA 1.365 59.076 58.000 -0.482 0.000 1.228 120 F CB -0.556 38.177 39.000 -0.446 0.000 0.984 120 F HN 0.181 nan 8.300 nan 0.000 0.477 121 Y N -0.370 119.978 120.300 0.081 0.000 2.242 121 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 121 Y C 2.409 178.324 175.900 0.025 0.000 1.137 121 Y CA 0.219 58.349 58.100 0.051 0.000 1.181 121 Y CB -1.643 36.836 38.460 0.033 0.000 0.989 121 Y HN 0.031 nan 8.280 nan 0.000 0.527 122 A N -0.248 122.664 122.820 0.152 0.000 1.902 122 A HA -0.117 4.203 4.320 0.000 0.000 0.217 122 A C 2.496 180.125 177.584 0.075 0.000 1.181 122 A CA 1.960 54.049 52.037 0.086 0.000 0.623 122 A CB -1.113 17.913 19.000 0.043 0.000 0.818 122 A HN 0.233 nan 8.150 nan 0.000 0.443 123 V N -0.138 119.819 119.914 0.073 0.000 2.307 123 V HA -0.292 3.828 4.120 0.000 0.000 0.245 123 V C 2.632 178.793 176.094 0.111 0.000 1.045 123 V CA 2.150 64.509 62.300 0.098 0.000 1.024 123 V CB -0.947 30.976 31.823 0.167 0.000 0.651 123 V HN 0.630 nan 8.190 nan 0.000 0.449 124 Q N -0.025 119.862 119.800 0.145 0.000 2.096 124 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 124 Q C 2.416 178.466 176.000 0.083 0.000 0.982 124 Q CA 1.911 57.797 55.803 0.138 0.000 0.850 124 Q CB -0.458 28.395 28.738 0.191 0.000 0.901 124 Q HN 0.672 nan 8.270 nan 0.000 0.422 125 A N 0.123 122.989 122.820 0.077 0.000 1.933 125 A HA -0.175 4.145 4.320 0.000 0.000 0.218 125 A C 2.099 179.696 177.584 0.023 0.000 1.175 125 A CA 1.278 53.337 52.037 0.037 0.000 0.628 125 A CB -0.576 18.445 19.000 0.035 0.000 0.814 125 A HN 0.507 nan 8.150 nan 0.000 0.444 126 C N -0.911 118.407 119.300 0.031 0.000 2.626 126 C HA 0.220 4.680 4.460 0.000 0.000 0.266 126 C C 2.238 177.235 174.990 0.011 0.000 1.317 126 C CA 0.254 59.283 59.018 0.018 0.000 1.716 126 C CB -1.351 26.401 27.740 0.021 0.000 1.819 126 C HN 0.635 nan 8.230 nan 0.000 0.578 127 L N 1.910 123.143 121.223 0.016 0.000 2.017 127 L HA -0.110 4.230 4.340 0.000 0.000 0.208 127 L C 2.036 178.882 176.870 -0.041 0.000 1.073 127 L CA 2.112 56.951 54.840 -0.002 0.000 0.745 127 L CB -0.825 41.242 42.059 0.013 0.000 0.894 127 L HN 0.235 nan 8.230 nan 0.000 0.432 128 D N -0.169 120.208 120.400 -0.038 0.000 2.123 128 D HA -0.185 4.455 4.640 0.000 0.000 0.196 128 D C 2.151 178.425 176.300 -0.044 0.000 0.992 128 D CA 1.622 55.590 54.000 -0.054 0.000 0.833 128 D CB -0.172 40.607 40.800 -0.036 0.000 0.954 128 D HN 0.505 nan 8.370 nan 0.000 0.455 129 A N 0.514 123.320 122.820 -0.024 0.000 1.930 129 A HA -0.078 4.242 4.320 0.000 0.000 0.217 129 A C 2.417 179.994 177.584 -0.012 0.000 1.175 129 A CA 0.714 52.744 52.037 -0.012 0.000 0.627 129 A CB -0.692 18.308 19.000 0.000 0.000 0.815 129 A HN 0.193 nan 8.150 nan 0.000 0.443 130 L N -0.537 120.678 121.223 -0.015 0.000 2.083 130 L HA -0.176 4.164 4.340 0.000 0.000 0.209 130 L C 2.426 179.285 176.870 -0.018 0.000 1.083 130 L CA 1.100 55.934 54.840 -0.010 0.000 0.752 130 L CB -0.502 41.555 42.059 -0.003 0.000 0.899 130 L HN 0.384 nan 8.230 nan 0.000 0.433 131 I N -0.081 120.453 120.570 -0.060 0.000 2.179 131 I HA -0.293 3.877 4.170 0.000 0.000 0.242 131 I C 2.771 178.869 176.117 -0.031 0.000 1.088 131 I CA 1.276 62.523 61.300 -0.088 0.000 1.357 131 I CB -0.472 37.383 38.000 -0.242 0.000 1.051 131 I HN 0.194 nan 8.210 nan 0.000 0.409 132 A N -0.199 122.603 122.820 -0.029 0.000 2.019 132 A HA -0.236 4.084 4.320 0.000 0.000 0.219 132 A C 2.463 180.049 177.584 0.005 0.000 1.164 132 A CA 2.017 54.049 52.037 -0.009 0.000 0.644 132 A CB -0.743 18.251 19.000 -0.009 0.000 0.805 132 A HN 0.443 nan 8.150 nan 0.000 0.449 133 S N -1.261 114.443 115.700 0.005 0.000 2.359 133 S HA 0.069 4.539 4.470 0.000 0.000 0.224 133 S C 1.806 176.416 174.600 0.016 0.000 1.035 133 S CA 2.425 60.632 58.200 0.011 0.000 1.018 133 S CB -0.579 62.627 63.200 0.009 0.000 0.876 133 S HN 1.942 nan 8.310 nan 0.000 0.448 134 G N -0.242 108.571 108.800 0.023 0.000 2.225 134 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 134 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 134 G C 0.511 175.429 174.900 0.029 0.000 0.988 134 G CA 0.863 45.981 45.100 0.030 0.000 0.625 134 G HN 1.735 nan 8.290 nan 0.000 0.527 135 S N -0.194 115.520 115.700 0.023 0.000 2.526 135 S HA 0.643 5.113 4.470 0.000 0.000 0.220 135 S C 0.593 175.201 174.600 0.014 0.000 1.159 135 S CA 0.534 58.746 58.200 0.020 0.000 1.196 135 S CB 0.669 63.880 63.200 0.017 0.000 1.225 135 S HN 1.573 nan 8.310 nan 0.000 0.432 136 G N 1.625 110.435 108.800 0.017 0.000 2.527 136 G HA2 0.562 4.522 3.960 0.000 0.000 0.248 136 G HA3 0.562 4.522 3.960 0.000 0.000 0.248 136 G C -0.315 174.587 174.900 0.004 0.000 1.231 136 G CA -0.598 44.507 45.100 0.009 0.000 0.838 136 G HN 0.427 nan 8.290 nan 0.000 0.570 137 R N 0.315 120.813 120.500 -0.003 0.000 2.564 137 R HA 0.402 4.742 4.340 0.000 0.000 0.284 137 R C -1.470 174.829 176.300 -0.002 0.000 1.031 137 R CA -0.697 55.400 56.100 -0.005 0.000 0.904 137 R CB 2.016 32.314 30.300 -0.003 0.000 1.199 137 R HN 0.320 nan 8.270 nan 0.000 0.443 138 V N 3.067 122.982 119.914 0.002 0.000 2.448 138 V HA 0.465 4.585 4.120 0.000 0.000 0.295 138 V C -0.244 175.863 176.094 0.021 0.000 1.025 138 V CA -0.803 61.507 62.300 0.016 0.000 0.859 138 V CB 2.146 33.983 31.823 0.024 0.000 0.988 138 V HN 0.415 nan 8.190 nan 0.000 0.431 139 V N 6.612 126.548 119.914 0.036 0.000 2.376 139 V HA 0.466 4.586 4.120 0.000 0.000 0.287 139 V C -0.261 175.864 176.094 0.051 0.000 1.015 139 V CA -0.446 61.884 62.300 0.050 0.000 0.834 139 V CB 1.592 33.462 31.823 0.080 0.000 1.001 139 V HN 0.644 nan 8.190 nan 0.000 0.428 140 L N 3.654 124.905 121.223 0.047 0.000 2.307 140 L HA 0.543 4.883 4.340 0.000 0.000 0.282 140 L C 0.416 177.306 176.870 0.033 0.000 1.051 140 L CA -0.313 54.553 54.840 0.043 0.000 0.804 140 L CB 1.542 43.634 42.059 0.055 0.000 1.197 140 L HN 0.498 nan 8.230 nan 0.000 0.431 141 T N 1.402 115.973 114.554 0.027 0.000 2.794 141 T HA 0.191 4.541 4.350 0.000 0.000 0.304 141 T C 0.342 175.044 174.700 0.003 0.000 0.973 141 T CA -0.103 62.011 62.100 0.023 0.000 0.972 141 T CB 1.201 70.091 68.868 0.036 0.000 0.952 141 T HN 0.690 nan 8.240 nan 0.000 0.509 142 S N 2.792 118.486 115.700 -0.009 0.000 2.430 142 S HA 0.795 5.265 4.470 0.000 0.000 0.246 142 S C 0.190 174.764 174.600 -0.043 0.000 1.155 142 S CA -0.462 57.712 58.200 -0.044 0.000 1.054 142 S CB 0.942 64.120 63.200 -0.036 0.000 1.154 142 S HN 0.638 nan 8.310 nan 0.000 0.482 143 S N -1.463 114.204 115.700 -0.055 0.000 2.567 143 S HA 0.312 4.782 4.470 0.000 0.000 0.270 143 S C 0.747 175.335 174.600 -0.019 0.000 1.152 143 S CA -0.141 58.043 58.200 -0.026 0.000 0.835 143 S CB 0.521 63.717 63.200 -0.007 0.000 1.115 143 S HN 0.752 nan 8.310 nan 0.000 0.459 144 I N 0.521 121.090 120.570 -0.003 0.000 2.361 144 I HA 0.091 4.261 4.170 0.000 0.000 0.251 144 I C 0.762 176.894 176.117 0.025 0.000 1.133 144 I CA 1.020 62.323 61.300 0.006 0.000 1.413 144 I CB -0.948 37.054 38.000 0.004 0.000 1.073 144 I HN 0.455 nan 8.210 nan 0.000 0.424 145 T N 2.408 116.992 114.554 0.050 0.000 2.738 145 T HA 0.484 4.834 4.350 0.000 0.000 0.293 145 T C 0.817 175.545 174.700 0.046 0.000 0.913 145 T CA 0.446 62.607 62.100 0.102 0.000 1.103 145 T CB 0.911 69.900 68.868 0.201 0.000 0.880 145 T HN 0.768 nan 8.240 nan 0.000 0.526 146 G N 6.150 114.986 108.800 0.060 0.000 2.981 146 G HA2 -0.155 3.805 3.960 0.000 0.000 0.198 146 G HA3 -0.155 3.805 3.960 0.000 0.000 0.198 146 G C -1.674 173.243 174.900 0.027 0.000 1.806 146 G CA -0.299 44.822 45.100 0.035 0.000 1.374 146 G HN 0.602 nan 8.290 nan 0.000 0.555 147 P HA 0.276 nan 4.420 nan 0.000 0.219 147 P C 1.574 178.885 177.300 0.019 0.000 1.150 147 P CA 1.261 64.368 63.100 0.012 0.000 0.814 147 P CB 0.005 31.704 31.700 -0.001 0.000 0.787 148 I N -3.334 117.249 120.570 0.022 0.000 3.739 148 I HA 0.078 4.248 4.170 0.000 0.000 0.272 148 I C 0.963 177.097 176.117 0.029 0.000 1.167 148 I CA 0.435 61.747 61.300 0.021 0.000 1.386 148 I CB -0.140 37.868 38.000 0.012 0.000 1.490 148 I HN -0.104 nan 8.210 nan 0.000 0.452 149 T N -0.720 113.858 114.554 0.041 0.000 2.938 149 T HA 0.749 5.099 4.350 0.000 0.000 0.285 149 T C -0.094 174.659 174.700 0.088 0.000 1.028 149 T CA -0.644 61.486 62.100 0.050 0.000 1.005 149 T CB 2.065 70.961 68.868 0.047 0.000 1.157 149 T HN 0.192 nan 8.240 nan 0.000 0.550 150 G N -0.750 108.105 108.800 0.092 0.000 2.537 150 G HA2 0.610 4.570 3.960 0.000 0.000 0.308 150 G HA3 0.610 4.570 3.960 0.000 0.000 0.308 150 G C -2.229 172.784 174.900 0.189 0.000 1.237 150 G CA -0.814 44.377 45.100 0.151 0.000 0.968 150 G HN 0.708 nan 8.290 nan 0.000 0.481 151 Y N 0.854 121.264 120.300 0.182 0.000 2.274 151 Y HA 0.387 4.937 4.550 0.000 0.000 0.323 151 Y C -2.467 173.652 175.900 0.365 0.000 1.171 151 Y CA -2.086 56.150 58.100 0.227 0.000 1.163 151 Y CB 2.156 40.710 38.460 0.158 0.000 1.183 151 Y HN 0.369 nan 8.280 nan 0.000 0.424 152 P HA 0.216 nan 4.420 nan 0.000 0.260 152 P C 0.681 178.218 177.300 0.396 0.000 1.172 152 P CA 2.447 65.762 63.100 0.357 0.000 0.760 152 P CB 0.559 32.394 31.700 0.226 0.000 0.773 153 G N 1.731 110.609 108.800 0.130 0.000 2.218 153 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 153 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 153 G C 0.199 174.868 174.900 -0.385 0.000 0.994 153 G CA -0.516 44.426 45.100 -0.263 0.000 0.637 153 G HN 0.521 nan 8.290 nan 0.000 0.505 154 W N 1.966 123.396 121.300 0.215 0.000 2.128 154 W HA 0.383 5.043 4.660 0.000 0.000 0.356 154 W C 1.634 178.381 176.519 0.380 0.000 0.891 154 W CA 0.372 57.917 57.345 0.333 0.000 2.408 154 W CB 0.079 29.683 29.460 0.240 0.000 1.234 154 W HN 0.446 nan 8.180 nan 0.000 0.597 155 S N -0.138 115.795 115.700 0.387 0.000 2.383 155 S HA -0.269 4.201 4.470 0.000 0.000 0.227 155 S C 1.727 176.558 174.600 0.384 0.000 1.026 155 S CA 1.958 60.343 58.200 0.309 0.000 0.981 155 S CB -0.590 62.710 63.200 0.167 0.000 0.818 155 S HN 0.387 nan 8.310 nan 0.000 0.472 156 H N 0.413 119.614 119.070 0.219 0.000 2.326 156 H HA -0.034 4.522 4.556 0.000 0.000 0.301 156 H C 2.020 177.456 175.328 0.181 0.000 1.081 156 H CA 1.486 57.682 56.048 0.247 0.000 1.334 156 H CB -1.645 28.260 29.762 0.237 0.000 1.385 156 H HN 0.512 nan 8.280 nan 0.000 0.504 157 Y N 2.318 122.708 120.300 0.150 0.000 2.097 157 Y HA -0.123 4.427 4.550 0.000 0.000 0.282 157 Y C 2.940 178.882 175.900 0.069 0.000 1.152 157 Y CA 2.195 60.314 58.100 0.032 0.000 1.136 157 Y CB -0.806 37.819 38.460 0.275 0.000 0.975 157 Y HN 0.326 nan 8.280 nan 0.000 0.498 158 G N -0.315 108.603 108.800 0.196 0.000 2.442 158 G HA2 -0.290 3.670 3.960 0.000 0.000 0.219 158 G HA3 -0.290 3.670 3.960 0.000 0.000 0.219 158 G C 1.823 176.717 174.900 -0.009 0.000 1.141 158 G CA 1.125 46.255 45.100 0.049 0.000 0.763 158 G HN 0.649 nan 8.290 nan 0.000 0.554 159 A N 0.834 123.706 122.820 0.086 0.000 1.902 159 A HA -0.071 4.249 4.320 0.000 0.000 0.217 159 A C 2.677 180.251 177.584 -0.017 0.000 1.181 159 A CA 2.842 54.962 52.037 0.137 0.000 0.623 159 A CB -1.169 18.056 19.000 0.375 0.000 0.818 159 A HN 0.590 nan 8.150 nan 0.000 0.443 160 T N -2.352 111.982 114.554 -0.367 0.000 2.821 160 T HA -0.117 4.234 4.350 0.000 0.000 0.267 160 T C 1.790 176.299 174.700 -0.319 0.000 1.046 160 T CA 1.449 63.207 62.100 -0.571 0.000 1.139 160 T CB -0.208 68.194 68.868 -0.777 0.000 0.871 160 T HN 0.338 nan 8.240 nan 0.000 0.454 161 K N 1.567 121.752 120.400 -0.358 0.000 2.103 161 K HA 0.266 4.586 4.320 0.000 0.000 0.204 161 K C 2.727 179.255 176.600 -0.120 0.000 1.052 161 K CA 1.244 57.362 56.287 -0.283 0.000 0.945 161 K CB -0.859 31.395 32.500 -0.411 0.000 0.722 161 K HN 0.527 nan 8.250 nan 0.000 0.443 162 A N 1.584 124.364 122.820 -0.067 0.000 1.929 162 A HA -0.003 4.317 4.320 0.000 0.000 0.216 162 A C 2.422 180.033 177.584 0.044 0.000 1.176 162 A CA 1.691 53.730 52.037 0.003 0.000 0.628 162 A CB -0.516 18.504 19.000 0.033 0.000 0.816 162 A HN 0.265 nan 8.150 nan 0.000 0.444 163 A N -0.361 122.497 122.820 0.063 0.000 1.917 163 A HA -0.276 4.044 4.320 0.000 0.000 0.219 163 A C 2.096 179.764 177.584 0.139 0.000 1.182 163 A CA 1.827 53.947 52.037 0.139 0.000 0.633 163 A CB -0.649 18.474 19.000 0.205 0.000 0.819 163 A HN 0.661 nan 8.150 nan 0.000 0.448 164 Q N -0.535 119.301 119.800 0.059 0.000 2.135 164 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 164 Q C 2.015 178.093 176.000 0.130 0.000 0.981 164 Q CA 1.447 57.296 55.803 0.076 0.000 0.856 164 Q CB -0.324 28.416 28.738 0.003 0.000 0.902 164 Q HN 0.717 nan 8.270 nan 0.000 0.425 165 L N -0.735 120.530 121.223 0.070 0.000 2.179 165 L HA -0.020 4.320 4.340 0.000 0.000 0.208 165 L C 2.370 179.269 176.870 0.048 0.000 1.096 165 L CA 0.883 55.748 54.840 0.043 0.000 0.779 165 L CB -0.793 41.278 42.059 0.020 0.000 0.922 165 L HN 0.307 nan 8.230 nan 0.000 0.443 166 G N 0.472 109.326 108.800 0.090 0.000 2.421 166 G HA2 -0.343 3.618 3.960 0.000 0.000 0.216 166 G HA3 -0.343 3.618 3.960 0.000 0.000 0.216 166 G C 1.494 176.466 174.900 0.121 0.000 1.171 166 G CA 0.701 45.861 45.100 0.100 0.000 0.775 166 G HN 0.316 nan 8.290 nan 0.000 0.543 167 F N 1.218 121.169 119.950 0.003 0.000 2.095 167 F HA -0.116 4.411 4.527 0.000 0.000 0.298 167 F C 2.568 178.297 175.800 -0.118 0.000 1.104 167 F CA 2.252 60.195 58.000 -0.095 0.000 1.232 167 F CB -0.287 38.495 39.000 -0.363 0.000 0.987 167 F HN 0.183 nan 8.300 nan 0.000 0.475 168 M N 0.495 119.903 119.600 -0.321 0.000 2.106 168 M HA -0.257 4.223 4.480 0.000 0.000 0.259 168 M C 2.316 178.438 176.300 -0.297 0.000 1.068 168 M CA 1.991 57.048 55.300 -0.404 0.000 1.100 168 M CB -0.354 32.160 32.600 -0.143 0.000 1.351 168 M HN 0.194 nan 8.290 nan 0.000 0.404 169 R N -0.911 119.490 120.500 -0.164 0.000 2.120 169 R HA -0.093 4.247 4.340 0.000 0.000 0.234 169 R C 1.994 178.220 176.300 -0.124 0.000 1.123 169 R CA 1.879 57.912 56.100 -0.113 0.000 0.975 169 R CB -0.514 29.754 30.300 -0.054 0.000 0.866 169 R HN 0.458 nan 8.270 nan 0.000 0.446 170 T N 0.478 114.948 114.554 -0.140 0.000 2.894 170 T HA 0.035 4.385 4.350 0.000 0.000 0.258 170 T C 1.911 176.498 174.700 -0.188 0.000 1.043 170 T CA 0.998 63.028 62.100 -0.117 0.000 1.141 170 T CB -0.047 68.795 68.868 -0.043 0.000 0.873 170 T HN 0.313 nan 8.240 nan 0.000 0.449 171 A N 1.587 124.180 122.820 -0.377 0.000 1.972 171 A HA 0.129 4.449 4.320 0.000 0.000 0.219 171 A C 2.586 180.013 177.584 -0.262 0.000 1.169 171 A CA 1.795 53.579 52.037 -0.420 0.000 0.635 171 A CB -1.003 17.426 19.000 -0.952 0.000 0.810 171 A HN 0.490 nan 8.150 nan 0.000 0.446 172 A N -0.052 122.620 122.820 -0.246 0.000 1.940 172 A HA -0.100 4.220 4.320 0.000 0.000 0.219 172 A C 2.100 179.612 177.584 -0.120 0.000 1.176 172 A CA 1.624 53.564 52.037 -0.162 0.000 0.631 172 A CB -0.541 18.371 19.000 -0.147 0.000 0.814 172 A HN 0.530 nan 8.150 nan 0.000 0.446 173 I N -1.297 119.206 120.570 -0.112 0.000 2.277 173 I HA -0.164 4.006 4.170 0.000 0.000 0.243 173 I C 2.504 178.578 176.117 -0.072 0.000 1.094 173 I CA 1.400 62.650 61.300 -0.083 0.000 1.393 173 I CB -0.363 37.597 38.000 -0.067 0.000 1.078 173 I HN 0.418 nan 8.210 nan 0.000 0.417 174 E N 1.154 121.315 120.200 -0.066 0.000 2.110 174 E HA -0.171 4.179 4.350 0.000 0.000 0.193 174 E C 2.043 178.633 176.600 -0.017 0.000 0.988 174 E CA 1.054 57.433 56.400 -0.034 0.000 0.804 174 E CB 0.113 29.804 29.700 -0.014 0.000 0.745 174 E HN 0.469 nan 8.360 nan 0.000 0.458 175 L N -0.571 120.642 121.223 -0.016 0.000 2.585 175 L HA 0.222 4.562 4.340 0.000 0.000 0.226 175 L C 2.244 179.111 176.870 -0.005 0.000 1.113 175 L CA 0.189 55.059 54.840 0.051 0.000 0.876 175 L CB 0.029 42.119 42.059 0.051 0.000 1.072 175 L HN 0.103 nan 8.230 nan 0.000 0.468 176 A N 1.514 124.298 122.820 -0.059 0.000 1.940 176 A HA -0.119 4.201 4.320 0.000 0.000 0.219 176 A C -0.090 177.440 177.584 -0.090 0.000 1.176 176 A CA 1.574 53.572 52.037 -0.065 0.000 0.631 176 A CB -1.579 17.377 19.000 -0.073 0.000 0.814 176 A HN 0.277 nan 8.150 nan 0.000 0.446 177 P HA -0.110 nan 4.420 nan 0.000 0.225 177 P C 0.595 177.727 177.300 -0.280 0.000 1.148 177 P CA 1.026 63.974 63.100 -0.253 0.000 0.779 177 P CB -0.142 31.336 31.700 -0.370 0.000 0.780 178 H N -0.714 118.355 119.070 -0.002 0.000 2.526 178 H HA 0.235 4.791 4.556 0.000 0.000 0.274 178 H C 0.489 175.817 175.328 0.001 0.000 0.999 178 H CA 0.184 56.233 56.048 0.002 0.000 1.157 178 H CB -0.117 29.646 29.762 0.002 0.000 1.407 178 H HN 0.145 nan 8.280 nan 0.000 0.568 179 K N 0.406 120.847 120.400 0.068 0.000 3.129 179 K HA -0.162 4.158 4.320 0.000 0.000 0.273 179 K C -0.444 176.183 176.600 0.046 0.000 1.123 179 K CA 0.409 56.724 56.287 0.047 0.000 0.800 179 K CB -1.876 30.652 32.500 0.047 0.000 1.238 179 K HN 0.291 nan 8.250 nan 0.000 0.492 180 I N 1.724 122.325 120.570 0.051 0.000 2.321 180 I HA 0.087 4.257 4.170 0.000 0.000 0.291 180 I C 1.116 177.231 176.117 -0.003 0.000 0.998 180 I CA -0.535 60.783 61.300 0.031 0.000 1.227 180 I CB 1.459 39.488 38.000 0.048 0.000 1.368 180 I HN 0.097 nan 8.210 nan 0.000 0.466 181 T N 3.338 117.884 114.554 -0.015 0.000 2.922 181 T HA 0.683 5.033 4.350 0.000 0.000 0.285 181 T C -0.385 174.289 174.700 -0.043 0.000 1.005 181 T CA -0.665 61.413 62.100 -0.037 0.000 1.061 181 T CB 1.784 70.630 68.868 -0.036 0.000 1.007 181 T HN 0.246 nan 8.240 nan 0.000 0.502 182 V N 3.400 123.274 119.914 -0.067 0.000 2.488 182 V HA 0.515 4.635 4.120 0.000 0.000 0.293 182 V C -0.778 175.274 176.094 -0.070 0.000 1.027 182 V CA -0.927 61.325 62.300 -0.080 0.000 0.862 182 V CB 1.238 32.966 31.823 -0.159 0.000 1.008 182 V HN 0.958 nan 8.190 nan 0.000 0.428 183 N N 2.272 120.952 118.700 -0.033 0.000 2.405 183 N HA 0.888 5.628 4.740 0.000 0.000 0.285 183 N C -0.712 174.801 175.510 0.005 0.000 1.262 183 N CA -0.438 52.603 53.050 -0.015 0.000 0.773 183 N CB 2.829 41.318 38.487 0.003 0.000 1.490 183 N HN 0.759 nan 8.380 nan 0.000 0.486 184 A N 0.608 123.434 122.820 0.010 0.000 2.435 184 A HA 0.767 5.087 4.320 0.000 0.000 0.304 184 A C -0.830 176.767 177.584 0.022 0.000 1.064 184 A CA -0.566 51.482 52.037 0.018 0.000 0.727 184 A CB 0.981 19.988 19.000 0.011 0.000 1.284 184 A HN 0.568 nan 8.150 nan 0.000 0.415 185 I N 1.327 121.911 120.570 0.024 0.000 2.441 185 I HA 0.376 4.546 4.170 0.000 0.000 0.295 185 I C -0.325 175.797 176.117 0.009 0.000 0.994 185 I CA -0.221 61.092 61.300 0.021 0.000 1.144 185 I CB 1.912 39.929 38.000 0.029 0.000 1.314 185 I HN 0.592 nan 8.210 nan 0.000 0.445 186 M N 7.441 127.042 119.600 0.003 0.000 2.158 186 M HA 0.343 4.823 4.480 0.000 0.000 0.326 186 M C -2.563 173.732 176.300 -0.008 0.000 1.014 186 M CA -1.676 53.621 55.300 -0.005 0.000 0.961 186 M CB 0.889 33.485 32.600 -0.007 0.000 1.327 186 M HN 0.099 nan 8.290 nan 0.000 0.393 187 P HA 0.074 nan 4.420 nan 0.000 0.268 187 P C 0.372 177.653 177.300 -0.032 0.000 1.205 187 P CA 0.163 63.250 63.100 -0.021 0.000 0.771 187 P CB 0.825 32.509 31.700 -0.027 0.000 0.858 188 G N 2.845 111.624 108.800 -0.035 0.000 3.022 188 G HA2 0.022 3.982 3.960 0.000 0.000 0.157 188 G HA3 0.022 3.982 3.960 0.000 0.000 0.157 188 G C -0.103 174.754 174.900 -0.072 0.000 1.691 188 G CA -0.212 44.861 45.100 -0.045 0.000 1.079 188 G HN 0.458 nan 8.290 nan 0.000 0.549 189 N N 1.114 119.774 118.700 -0.067 0.000 2.420 189 N HA 0.300 5.040 4.740 0.000 0.000 0.249 189 N C -0.767 174.705 175.510 -0.064 0.000 1.033 189 N CA -0.057 52.943 53.050 -0.083 0.000 0.944 189 N CB 1.435 39.879 38.487 -0.072 0.000 1.113 189 N HN 0.070 nan 8.380 nan 0.000 0.502 190 I N 2.520 123.046 120.570 -0.073 0.000 2.433 190 I HA 0.267 4.437 4.170 0.000 0.000 0.292 190 I C 0.550 176.644 176.117 -0.039 0.000 1.001 190 I CA -0.853 60.418 61.300 -0.048 0.000 1.119 190 I CB 1.539 39.510 38.000 -0.048 0.000 1.289 190 I HN 0.308 nan 8.210 nan 0.000 0.438 191 M N 7.058 126.646 119.600 -0.019 0.000 2.246 191 M HA 0.212 4.692 4.480 0.000 0.000 0.350 191 M C 0.105 176.404 176.300 -0.002 0.000 1.406 191 M CA 0.631 55.928 55.300 -0.005 0.000 1.089 191 M CB 0.149 32.749 32.600 0.001 0.000 1.782 191 M HN 0.792 nan 8.290 nan 0.000 0.457 192 T N 0.537 115.095 114.554 0.006 0.000 2.887 192 T HA 0.482 4.832 4.350 0.000 0.000 0.292 192 T C 0.541 175.254 174.700 0.021 0.000 1.087 192 T CA -0.858 61.251 62.100 0.015 0.000 1.009 192 T CB 1.156 70.039 68.868 0.025 0.000 1.203 192 T HN 0.705 nan 8.240 nan 0.000 0.518 193 E N 0.596 120.809 120.200 0.022 0.000 2.077 193 E HA -0.057 4.293 4.350 0.000 0.000 0.193 193 E C 2.275 178.887 176.600 0.021 0.000 0.989 193 E CA 1.204 57.616 56.400 0.019 0.000 0.800 193 E CB -0.717 28.993 29.700 0.017 0.000 0.746 193 E HN 0.864 nan 8.360 nan 0.000 0.452 194 G N 1.712 110.531 108.800 0.032 0.000 2.513 194 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 194 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 194 G C 1.559 176.474 174.900 0.025 0.000 1.160 194 G CA 0.813 45.936 45.100 0.037 0.000 0.767 194 G HN 0.135 nan 8.290 nan 0.000 0.571 195 L N 0.103 121.344 121.223 0.029 0.000 2.141 195 L HA 0.213 4.553 4.340 0.000 0.000 0.209 195 L C 2.671 179.553 176.870 0.019 0.000 1.094 195 L CA 0.961 55.815 54.840 0.024 0.000 0.763 195 L CB -0.223 41.860 42.059 0.040 0.000 0.908 195 L HN 0.200 nan 8.230 nan 0.000 0.437 196 L N -0.837 120.399 121.223 0.021 0.000 2.265 196 L HA -0.197 4.143 4.340 0.000 0.000 0.215 196 L C 2.268 179.139 176.870 0.002 0.000 1.117 196 L CA 0.915 55.767 54.840 0.021 0.000 0.782 196 L CB -0.474 41.596 42.059 0.019 0.000 0.914 196 L HN 0.346 nan 8.230 nan 0.000 0.441 197 E N -0.114 120.078 120.200 -0.013 0.000 2.204 197 E HA -0.184 4.166 4.350 0.000 0.000 0.195 197 E C 1.440 178.006 176.600 -0.057 0.000 0.990 197 E CA 0.750 57.133 56.400 -0.028 0.000 0.821 197 E CB -0.142 29.541 29.700 -0.029 0.000 0.750 197 E HN 0.538 nan 8.360 nan 0.000 0.477 198 N N 0.430 119.070 118.700 -0.100 0.000 2.494 198 N HA -0.005 4.735 4.740 0.000 0.000 0.182 198 N C 0.721 176.186 175.510 -0.075 0.000 1.076 198 N CA 1.012 53.944 53.050 -0.197 0.000 0.908 198 N CB 0.648 38.814 38.487 -0.534 0.000 0.967 198 N HN 0.174 nan 8.380 nan 0.000 0.449 199 G N 0.942 109.743 108.800 0.001 0.000 2.690 199 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 199 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 199 G C 0.239 175.194 174.900 0.091 0.000 1.277 199 G CA -0.380 44.746 45.100 0.043 0.000 0.799 199 G HN 0.159 nan 8.290 nan 0.000 0.613 200 E N 0.652 120.892 120.200 0.067 0.000 2.106 200 E HA 0.020 4.370 4.350 0.000 0.000 0.192 200 E C 2.880 179.523 176.600 0.072 0.000 0.984 200 E CA 2.139 58.576 56.400 0.062 0.000 0.806 200 E CB -0.076 29.646 29.700 0.038 0.000 0.750 200 E HN 0.884 nan 8.360 nan 0.000 0.458 201 E N 0.665 120.911 120.200 0.077 0.000 2.110 201 E HA -0.235 4.115 4.350 0.000 0.000 0.193 201 E C 1.618 178.270 176.600 0.088 0.000 0.988 201 E CA 1.424 57.865 56.400 0.068 0.000 0.804 201 E CB -1.034 28.704 29.700 0.063 0.000 0.745 201 E HN 0.472 nan 8.360 nan 0.000 0.458 202 Y N 0.370 120.675 120.300 0.008 0.000 2.181 202 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 202 Y C 2.261 178.164 175.900 0.004 0.000 1.146 202 Y CA 2.045 60.151 58.100 0.010 0.000 1.164 202 Y CB -0.140 38.327 38.460 0.012 0.000 0.982 202 Y HN 0.215 nan 8.280 nan 0.000 0.515 203 I N -0.009 120.637 120.570 0.126 0.000 2.252 203 I HA -0.301 3.869 4.170 0.000 0.000 0.245 203 I C 2.658 178.751 176.117 -0.041 0.000 1.102 203 I CA 1.201 62.521 61.300 0.033 0.000 1.385 203 I CB -0.698 37.350 38.000 0.081 0.000 1.064 203 I HN 0.322 nan 8.210 nan 0.000 0.414 204 A N -0.389 122.420 122.820 -0.018 0.000 1.933 204 A HA -0.241 4.079 4.320 0.000 0.000 0.218 204 A C 2.477 180.026 177.584 -0.060 0.000 1.175 204 A CA 2.212 54.231 52.037 -0.029 0.000 0.628 204 A CB -0.758 18.237 19.000 -0.009 0.000 0.814 204 A HN 0.403 nan 8.150 nan 0.000 0.444 205 S N -1.027 114.617 115.700 -0.093 0.000 2.355 205 S HA -0.192 4.278 4.470 0.000 0.000 0.222 205 S C 2.113 176.627 174.600 -0.144 0.000 1.031 205 S CA 1.698 59.828 58.200 -0.116 0.000 0.993 205 S CB -0.413 62.697 63.200 -0.150 0.000 0.859 205 S HN 0.603 nan 8.310 nan 0.000 0.453 206 M N 1.183 120.654 119.600 -0.215 0.000 2.080 206 M HA -0.111 4.369 4.480 0.000 0.000 0.260 206 M C 2.112 178.351 176.300 -0.102 0.000 1.068 206 M CA 1.935 57.126 55.300 -0.182 0.000 1.109 206 M CB -0.560 31.905 32.600 -0.225 0.000 1.342 206 M HN 0.425 nan 8.290 nan 0.000 0.405 207 A N 0.480 123.251 122.820 -0.081 0.000 1.978 207 A HA -0.202 4.118 4.320 0.000 0.000 0.220 207 A C 2.047 179.603 177.584 -0.046 0.000 1.170 207 A CA 1.829 53.835 52.037 -0.053 0.000 0.636 207 A CB -0.789 18.188 19.000 -0.038 0.000 0.810 207 A HN 0.638 nan 8.150 nan 0.000 0.448 208 R N -0.324 120.146 120.500 -0.050 0.000 2.285 208 R HA 0.018 4.358 4.340 0.000 0.000 0.213 208 R C 1.278 177.554 176.300 -0.040 0.000 1.068 208 R CA 1.051 57.127 56.100 -0.041 0.000 1.004 208 R CB -0.127 30.150 30.300 -0.038 0.000 0.873 208 R HN 0.428 nan 8.270 nan 0.000 0.467 209 S N 0.299 115.971 115.700 -0.048 0.000 2.605 209 S HA 0.229 4.699 4.470 0.000 0.000 0.217 209 S C 0.374 174.951 174.600 -0.038 0.000 0.958 209 S CA 0.056 58.230 58.200 -0.044 0.000 0.919 209 S CB 0.269 63.439 63.200 -0.051 0.000 0.780 209 S HN 0.122 nan 8.310 nan 0.000 0.507 210 I N 1.830 122.378 120.570 -0.036 0.000 2.378 210 I HA 0.278 4.448 4.170 0.000 0.000 0.291 210 I C -1.992 174.109 176.117 -0.027 0.000 0.992 210 I CA -2.523 58.758 61.300 -0.032 0.000 1.154 210 I CB 1.967 39.947 38.000 -0.033 0.000 1.315 210 I HN -0.158 nan 8.210 nan 0.000 0.448 211 P HA -0.202 nan 4.420 nan 0.000 0.216 211 P C 1.455 178.743 177.300 -0.021 0.000 1.150 211 P CA 1.186 64.273 63.100 -0.022 0.000 0.837 211 P CB 0.268 31.956 31.700 -0.020 0.000 0.786 212 A N -0.751 122.056 122.820 -0.022 0.000 2.076 212 A HA 0.105 4.425 4.320 0.000 0.000 0.220 212 A C 1.895 179.466 177.584 -0.020 0.000 1.160 212 A CA 1.649 53.673 52.037 -0.021 0.000 0.653 212 A CB -1.627 17.360 19.000 -0.022 0.000 0.801 212 A HN 0.292 nan 8.150 nan 0.000 0.455 213 G N -3.079 105.707 108.800 -0.022 0.000 2.143 213 G HA2 0.205 4.165 3.960 0.000 0.000 0.249 213 G HA3 0.205 4.165 3.960 0.000 0.000 0.249 213 G C 0.217 175.104 174.900 -0.021 0.000 0.981 213 G CA 0.761 45.848 45.100 -0.022 0.000 0.665 213 G HN 1.980 nan 8.290 nan 0.000 0.528 214 A N -1.309 121.498 122.820 -0.022 0.000 2.612 214 A HA 0.820 5.140 4.320 0.000 0.000 0.293 214 A C -0.542 177.029 177.584 -0.022 0.000 1.075 214 A CA -0.658 51.367 52.037 -0.020 0.000 0.680 214 A CB 0.993 19.984 19.000 -0.015 0.000 1.279 214 A HN 0.910 nan 8.150 nan 0.000 0.411 215 L N 1.250 122.460 121.223 -0.021 0.000 2.453 215 L HA 0.536 4.876 4.340 0.000 0.000 0.261 215 L C 1.465 178.323 176.870 -0.019 0.000 1.179 215 L CA 1.155 55.981 54.840 -0.024 0.000 0.813 215 L CB 0.677 42.723 42.059 -0.022 0.000 1.110 215 L HN 0.973 nan 8.230 nan 0.000 0.466 216 G N -0.298 108.489 108.800 -0.021 0.000 2.553 216 G HA2 0.537 4.497 3.960 0.000 0.000 0.278 216 G HA3 0.537 4.497 3.960 0.000 0.000 0.278 216 G C -0.498 174.395 174.900 -0.012 0.000 1.349 216 G CA 0.148 45.239 45.100 -0.015 0.000 1.037 216 G HN 0.688 nan 8.290 nan 0.000 0.508 217 T N -2.989 111.561 114.554 -0.006 0.000 2.924 217 T HA 0.545 4.895 4.350 0.000 0.000 0.291 217 T C -2.091 172.602 174.700 -0.013 0.000 1.045 217 T CA -1.571 60.526 62.100 -0.006 0.000 1.015 217 T CB 2.416 71.286 68.868 0.003 0.000 1.103 217 T HN 0.119 nan 8.240 nan 0.000 0.496 218 P HA -0.145 nan 4.420 nan 0.000 0.216 218 P C 1.415 178.681 177.300 -0.056 0.000 1.150 218 P CA 1.403 64.487 63.100 -0.026 0.000 0.843 218 P CB 0.035 31.724 31.700 -0.018 0.000 0.787 219 E N -0.539 119.619 120.200 -0.070 0.000 2.204 219 E HA -0.198 4.152 4.350 0.000 0.000 0.194 219 E C 1.257 177.792 176.600 -0.109 0.000 0.989 219 E CA 1.008 57.307 56.400 -0.169 0.000 0.824 219 E CB -0.821 28.788 29.700 -0.152 0.000 0.756 219 E HN 0.169 nan 8.360 nan 0.000 0.477 220 D N 1.281 121.687 120.400 0.011 0.000 2.104 220 D HA -0.157 4.483 4.640 0.000 0.000 0.194 220 D C 2.002 178.310 176.300 0.013 0.000 0.994 220 D CA 1.130 55.161 54.000 0.053 0.000 0.830 220 D CB -0.026 40.788 40.800 0.024 0.000 0.959 220 D HN 0.292 nan 8.370 nan 0.000 0.452 221 I N 0.950 121.508 120.570 -0.020 0.000 2.202 221 I HA -0.112 4.058 4.170 0.000 0.000 0.242 221 I C 2.647 178.738 176.117 -0.043 0.000 1.091 221 I CA 1.052 62.342 61.300 -0.016 0.000 1.368 221 I CB -1.745 36.250 38.000 -0.009 0.000 1.058 221 I HN -0.035 nan 8.210 nan 0.000 0.410 222 G N 0.074 108.805 108.800 -0.116 0.000 2.440 222 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 222 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 222 G C 1.573 176.303 174.900 -0.284 0.000 1.154 222 G CA 0.899 45.871 45.100 -0.212 0.000 0.767 222 G HN 0.452 nan 8.290 nan 0.000 0.552 223 H N -0.839 118.155 119.070 -0.127 0.000 2.387 223 H HA -0.000 4.556 4.556 0.000 0.000 0.299 223 H C 2.339 177.606 175.328 -0.102 0.000 1.090 223 H CA 0.971 56.935 56.048 -0.140 0.000 1.332 223 H CB 0.039 29.733 29.762 -0.113 0.000 1.386 223 H HN 0.299 nan 8.280 nan 0.000 0.516 224 L N 0.654 121.909 121.223 0.053 0.000 2.056 224 L HA -0.039 4.301 4.340 0.000 0.000 0.207 224 L C 2.387 179.310 176.870 0.089 0.000 1.078 224 L CA 1.684 56.568 54.840 0.073 0.000 0.749 224 L CB -0.900 41.190 42.059 0.051 0.000 0.901 224 L HN 0.228 nan 8.230 nan 0.000 0.433 225 A N -0.371 122.471 122.820 0.037 0.000 1.908 225 A HA -0.149 4.171 4.320 0.000 0.000 0.218 225 A C 2.457 180.079 177.584 0.063 0.000 1.181 225 A CA 1.946 54.038 52.037 0.091 0.000 0.627 225 A CB -1.182 17.913 19.000 0.159 0.000 0.818 225 A HN 0.582 nan 8.150 nan 0.000 0.445 226 A N -1.084 121.594 122.820 -0.237 0.000 1.902 226 A HA -0.040 4.280 4.320 0.000 0.000 0.217 226 A C 2.054 179.604 177.584 -0.058 0.000 1.181 226 A CA 1.654 53.472 52.037 -0.364 0.000 0.623 226 A CB -0.737 17.961 19.000 -0.503 0.000 0.818 226 A HN 0.765 nan 8.150 nan 0.000 0.443 227 F N 0.693 120.553 119.950 -0.151 0.000 2.102 227 F HA -0.136 4.391 4.527 0.000 0.000 0.298 227 F C 1.840 177.611 175.800 -0.048 0.000 1.105 227 F CA 1.755 59.645 58.000 -0.182 0.000 1.239 227 F CB -0.392 38.454 39.000 -0.257 0.000 0.991 227 F HN 0.132 nan 8.300 nan 0.000 0.474 228 L N 0.104 121.212 121.223 -0.191 0.000 2.131 228 L HA -0.176 4.164 4.340 0.000 0.000 0.210 228 L C 2.648 179.419 176.870 -0.165 0.000 1.092 228 L CA 1.085 55.786 54.840 -0.233 0.000 0.759 228 L CB -1.075 40.985 42.059 0.002 0.000 0.903 228 L HN 0.287 nan 8.230 nan 0.000 0.435 229 A N -0.536 122.273 122.820 -0.019 0.000 2.168 229 A HA -0.026 4.294 4.320 0.000 0.000 0.215 229 A C 1.346 178.943 177.584 0.021 0.000 1.152 229 A CA 0.893 52.972 52.037 0.070 0.000 0.716 229 A CB -0.838 18.352 19.000 0.317 0.000 0.794 229 A HN 0.465 nan 8.150 nan 0.000 0.465 230 T N -3.071 111.446 114.554 -0.063 0.000 2.860 230 T HA 0.263 4.613 4.350 0.000 0.000 0.299 230 T C 0.791 175.480 174.700 -0.019 0.000 1.045 230 T CA -0.115 61.985 62.100 0.000 0.000 1.071 230 T CB 0.883 69.796 68.868 0.075 0.000 0.985 230 T HN 0.304 nan 8.240 nan 0.000 0.537 231 K N 0.627 121.046 120.400 0.032 0.000 2.152 231 K HA -0.133 4.187 4.320 0.000 0.000 0.206 231 K C 2.062 178.676 176.600 0.023 0.000 1.048 231 K CA 1.654 57.955 56.287 0.022 0.000 0.933 231 K CB -0.128 32.389 32.500 0.027 0.000 0.721 231 K HN 0.664 nan 8.250 nan 0.000 0.447 232 E N 0.158 120.394 120.200 0.061 0.000 2.418 232 E HA -0.077 4.273 4.350 0.000 0.000 0.197 232 E C 1.058 177.689 176.600 0.053 0.000 1.026 232 E CA 0.730 57.192 56.400 0.103 0.000 0.862 232 E CB 0.162 30.018 29.700 0.260 0.000 0.799 232 E HN 0.283 nan 8.360 nan 0.000 0.518 233 A N 0.220 122.958 122.820 -0.137 0.000 2.415 233 A HA 0.324 4.644 4.320 0.000 0.000 0.248 233 A C 1.886 179.435 177.584 -0.058 0.000 1.299 233 A CA 0.342 52.245 52.037 -0.223 0.000 0.899 233 A CB -0.353 18.215 19.000 -0.720 0.000 0.997 233 A HN 0.276 nan 8.150 nan 0.000 0.506 234 G N -1.634 107.175 108.800 0.014 0.000 2.509 234 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 234 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 234 G C 0.992 175.967 174.900 0.125 0.000 1.124 234 G CA 0.855 45.986 45.100 0.051 0.000 0.776 234 G HN 0.559 nan 8.290 nan 0.000 0.547 235 Y N 0.585 120.885 120.300 0.000 0.000 2.468 235 Y HA 0.459 5.009 4.550 0.000 0.000 0.268 235 Y C 0.605 176.514 175.900 0.014 0.000 1.177 235 Y CA -1.342 56.764 58.100 0.009 0.000 1.265 235 Y CB 0.194 38.667 38.460 0.020 0.000 1.103 235 Y HN -0.034 nan 8.280 nan 0.000 0.522 236 I N 0.699 121.292 120.570 0.038 0.000 2.312 236 I HA 0.300 4.470 4.170 0.000 0.000 0.290 236 I C 0.064 176.149 176.117 -0.052 0.000 1.008 236 I CA -0.182 61.117 61.300 -0.002 0.000 1.226 236 I CB 1.344 39.381 38.000 0.063 0.000 1.371 236 I HN -0.103 nan 8.210 nan 0.000 0.468 237 T N 3.378 117.877 114.554 -0.091 0.000 2.889 237 T HA 0.518 4.868 4.350 0.000 0.000 0.315 237 T C 0.384 175.029 174.700 -0.091 0.000 1.291 237 T CA 0.274 62.319 62.100 -0.091 0.000 1.028 237 T CB 1.522 70.322 68.868 -0.114 0.000 1.235 237 T HN 0.942 nan 8.240 nan 0.000 0.491 238 G N 2.671 111.419 108.800 -0.086 0.000 2.203 238 G HA2 -0.178 3.782 3.960 0.000 0.000 0.263 238 G HA3 -0.178 3.782 3.960 0.000 0.000 0.263 238 G C -0.135 174.733 174.900 -0.053 0.000 1.012 238 G CA 0.248 45.299 45.100 -0.082 0.000 0.749 238 G HN 0.670 nan 8.290 nan 0.000 0.512 239 Q N -0.359 119.420 119.800 -0.035 0.000 2.271 239 Q HA 0.709 5.049 4.340 0.000 0.000 0.258 239 Q C 0.155 176.153 176.000 -0.003 0.000 0.936 239 Q CA 0.154 55.950 55.803 -0.013 0.000 0.909 239 Q CB 1.881 30.622 28.738 0.006 0.000 1.253 239 Q HN 0.814 nan 8.270 nan 0.000 0.440 240 A N 3.986 126.805 122.820 -0.002 0.000 2.271 240 A HA 0.727 5.047 4.320 0.000 0.000 0.317 240 A C -0.474 177.114 177.584 0.007 0.000 1.245 240 A CA -0.543 51.496 52.037 0.003 0.000 0.857 240 A CB 0.345 19.345 19.000 -0.001 0.000 1.175 240 A HN 0.700 nan 8.150 nan 0.000 0.512 241 I N 2.323 122.900 120.570 0.012 0.000 2.418 241 I HA 0.489 4.660 4.170 0.000 0.000 0.287 241 I C 0.548 176.669 176.117 0.006 0.000 1.008 241 I CA -0.476 60.831 61.300 0.012 0.000 1.104 241 I CB 2.000 40.015 38.000 0.024 0.000 1.264 241 I HN 0.689 nan 8.210 nan 0.000 0.438 242 A N 6.096 128.915 122.820 -0.001 0.000 2.363 242 A HA 0.642 4.962 4.320 0.000 0.000 0.270 242 A C -0.231 177.348 177.584 -0.009 0.000 1.121 242 A CA -0.289 51.745 52.037 -0.005 0.000 0.800 242 A CB 0.665 19.660 19.000 -0.008 0.000 1.052 242 A HN 0.504 nan 8.150 nan 0.000 0.493 243 V N 3.906 123.813 119.914 -0.010 0.000 2.276 243 V HA 0.307 4.427 4.120 0.000 0.000 0.268 243 V C -0.434 175.649 176.094 -0.018 0.000 1.032 243 V CA 0.048 62.340 62.300 -0.014 0.000 0.810 243 V CB 0.666 32.484 31.823 -0.009 0.000 1.060 243 V HN 1.041 nan 8.190 nan 0.000 0.446 244 D N 2.228 122.616 120.400 -0.020 0.000 2.563 244 D HA 0.131 4.771 4.640 0.000 0.000 0.256 244 D C 1.221 177.507 176.300 -0.024 0.000 1.400 244 D CA 0.424 54.410 54.000 -0.023 0.000 0.800 244 D CB 0.499 41.287 40.800 -0.021 0.000 1.145 244 D HN 0.667 nan 8.370 nan 0.000 0.501 245 G N 0.654 109.440 108.800 -0.023 0.000 2.187 245 G HA2 -0.094 3.866 3.960 0.000 0.000 0.261 245 G HA3 -0.094 3.866 3.960 0.000 0.000 0.261 245 G C 1.272 176.158 174.900 -0.023 0.000 1.000 245 G CA 0.879 45.965 45.100 -0.023 0.000 0.718 245 G HN 1.495 nan 8.290 nan 0.000 0.519 246 G N -1.233 107.555 108.800 -0.021 0.000 2.141 246 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 246 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 246 G C 0.925 175.813 174.900 -0.020 0.000 0.982 246 G CA 1.371 46.460 45.100 -0.020 0.000 0.662 246 G HN 1.561 nan 8.290 nan 0.000 0.527 247 Q N 0.700 120.487 119.800 -0.021 0.000 2.133 247 Q HA -0.119 4.221 4.340 0.000 0.000 0.208 247 Q C 2.697 178.685 176.000 -0.019 0.000 0.991 247 Q CA 3.487 59.277 55.803 -0.022 0.000 0.867 247 Q CB -0.302 28.422 28.738 -0.023 0.000 0.911 247 Q HN 1.374 nan 8.270 nan 0.000 0.417 248 V N -2.321 117.584 119.914 -0.015 0.000 3.461 248 V HA 0.024 4.144 4.120 0.000 0.000 0.267 248 V C 1.837 177.923 176.094 -0.013 0.000 1.186 248 V CA 0.901 63.194 62.300 -0.012 0.000 1.154 248 V CB -0.561 31.258 31.823 -0.007 0.000 0.802 248 V HN 0.324 nan 8.190 nan 0.000 0.474 249 L N -0.222 120.992 121.223 -0.014 0.000 2.095 249 L HA 0.185 4.526 4.340 0.000 0.000 0.204 249 L C -0.868 175.993 176.870 -0.014 0.000 1.080 249 L CA 0.276 55.108 54.840 -0.013 0.000 0.759 249 L CB -1.596 40.455 42.059 -0.014 0.000 0.914 249 L HN 0.404 nan 8.230 nan 0.000 0.439 250 P HA -0.039 nan 4.420 nan 0.000 0.271 250 P C 0.380 177.669 177.300 -0.018 0.000 1.216 250 P CA 0.191 63.281 63.100 -0.017 0.000 0.776 250 P CB 0.658 32.346 31.700 -0.020 0.000 0.881 251 E N 1.934 122.125 120.200 -0.016 0.000 2.150 251 E HA -0.082 4.268 4.350 0.000 0.000 0.193 251 E C 0.047 176.636 176.600 -0.019 0.000 0.985 251 E CA 0.834 57.225 56.400 -0.015 0.000 0.814 251 E CB 0.232 29.924 29.700 -0.012 0.000 0.752 251 E HN 0.537 nan 8.360 nan 0.000 0.466 252 S N -1.775 113.913 115.700 -0.020 0.000 2.661 252 S HA 0.133 4.603 4.470 0.000 0.000 0.268 252 S C 0.417 175.002 174.600 -0.024 0.000 1.162 252 S CA -0.545 57.641 58.200 -0.024 0.000 0.817 252 S CB 0.663 63.850 63.200 -0.021 0.000 1.141 252 S HN 0.084 nan 8.310 nan 0.000 0.477 253 L N 1.413 122.620 121.223 -0.027 0.000 2.089 253 L HA -0.092 4.248 4.340 0.000 0.000 0.213 253 L C 1.719 178.576 176.870 -0.021 0.000 1.079 253 L CA 2.224 57.049 54.840 -0.026 0.000 0.758 253 L CB -1.043 41.000 42.059 -0.027 0.000 0.891 253 L HN 0.788 nan 8.230 nan 0.000 0.433 254 D N -0.522 119.867 120.400 -0.018 0.000 2.263 254 D HA -0.085 4.555 4.640 0.000 0.000 0.208 254 D C 1.808 178.099 176.300 -0.014 0.000 0.971 254 D CA 1.232 55.223 54.000 -0.015 0.000 0.867 254 D CB 0.113 40.905 40.800 -0.013 0.000 0.929 254 D HN 0.522 nan 8.370 nan 0.000 0.492 255 A N 0.342 123.153 122.820 -0.015 0.000 2.278 255 A HA 0.136 4.456 4.320 0.000 0.000 0.212 255 A C 1.016 178.591 177.584 -0.015 0.000 1.213 255 A CA -0.196 51.833 52.037 -0.014 0.000 0.840 255 A CB -0.110 18.881 19.000 -0.014 0.000 0.866 255 A HN 0.090 nan 8.150 nan 0.000 0.489 256 I N 1.236 121.796 120.570 -0.017 0.000 2.371 256 I HA 0.362 4.532 4.170 0.000 0.000 0.290 256 I C 0.600 176.707 176.117 -0.016 0.000 1.028 256 I CA -0.383 60.906 61.300 -0.018 0.000 1.345 256 I CB 1.461 39.449 38.000 -0.020 0.000 1.407 256 I HN 0.233 nan 8.210 nan 0.000 0.501 257 A N 5.262 128.074 122.820 -0.015 0.000 2.310 257 A HA 0.748 5.068 4.320 0.000 0.000 0.299 257 A C 0.147 177.723 177.584 -0.014 0.000 1.147 257 A CA -0.302 51.727 52.037 -0.013 0.000 0.818 257 A CB 0.812 19.805 19.000 -0.013 0.000 1.096 257 A HN 0.778 nan 8.150 nan 0.000 0.495 258 T N 0.000 114.546 114.554 -0.013 0.000 3.816 258 T HA 0.000 4.350 4.350 0.000 0.000 0.228 258 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 258 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 258 T HN 0.000 nan 8.240 nan 0.000 0.658