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 1nvs_1_A DATA FIRST_RESID 3 DATA SEQUENCE VPFVEDWDLV QTLGEGAYGE VQLAVNRVTE EAVAVKIVDM KXXXXXXXNI DATA SEQUENCE KKEICINKML NHENVVKFYG HRREGNIQYL FLEYCSGGEL FDRIEPDIGM DATA SEQUENCE PEPDAQRFFH QLMAGVVYLH GIGITHRDIK PENLLLDERD NLKISDFGLA DATA SEQUENCE TVFRYNNRER LLNKMCGTLP YVAPELLKRR EFHAEPVDVW SCGIVLTAML DATA SEQUENCE AGELPWDQPS DSCQEYSDWK EKKTYLNPWK KIDSAPLALL HKILVENPSA DATA SEQUENCE RITIPDIKKD RWYNKPLKKG A 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.971 176.094 -0.204 0.000 1.182 3 V CA 0.000 62.214 62.300 -0.143 0.000 1.235 3 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 4 P HA 0.449 nan 4.420 nan 0.000 0.270 4 P C 0.660 177.643 177.300 -0.529 0.000 1.223 4 P CA 0.283 63.039 63.100 -0.573 0.000 0.785 4 P CB 0.476 31.593 31.700 -0.970 0.000 0.923 5 F N -2.628 117.282 119.950 -0.066 0.000 2.619 5 F HA -0.293 4.276 4.527 0.070 0.000 0.425 5 F C 1.757 177.475 175.800 -0.137 0.000 0.575 5 F CA 0.422 58.369 58.000 -0.088 0.000 1.289 5 F CB -2.115 36.832 39.000 -0.087 0.000 1.859 5 F HN 0.154 nan 8.300 nan 0.000 0.280 6 V N -1.883 118.028 119.914 -0.004 0.000 2.867 6 V HA -0.145 4.017 4.120 0.070 0.000 0.260 6 V C 1.359 177.366 176.094 -0.146 0.000 1.099 6 V CA 2.291 64.528 62.300 -0.106 0.000 1.122 6 V CB -0.353 31.413 31.823 -0.094 0.000 0.708 6 V HN 0.541 nan 8.190 nan 0.000 0.490 7 E N 0.270 120.446 120.200 -0.041 0.000 2.463 7 E HA 0.131 4.523 4.350 0.070 0.000 0.193 7 E C -0.386 176.281 176.600 0.110 0.000 1.041 7 E CA -0.167 56.272 56.400 0.065 0.000 0.879 7 E CB 0.212 29.960 29.700 0.080 0.000 0.997 7 E HN 0.666 nan 8.360 nan 0.000 0.478 8 D N 0.256 120.616 120.400 -0.067 0.000 2.232 8 D HA 0.173 4.855 4.640 0.070 0.000 0.242 8 D C -0.759 175.422 176.300 -0.199 0.000 1.093 8 D CA -0.048 53.943 54.000 -0.014 0.000 0.845 8 D CB 0.688 41.476 40.800 -0.020 0.000 1.124 8 D HN -0.024 nan 8.370 nan 0.000 0.467 9 W N 1.313 122.625 121.300 0.020 0.000 2.739 9 W HA 0.260 4.963 4.660 0.072 0.000 0.331 9 W C -0.204 176.307 176.519 -0.013 0.000 1.049 9 W CA -0.783 56.570 57.345 0.014 0.000 1.234 9 W CB 1.299 30.793 29.460 0.056 0.000 1.404 9 W HN 0.036 nan 8.180 nan 0.000 0.477 10 D N 2.952 123.449 120.400 0.161 0.000 2.198 10 D HA 0.326 5.008 4.640 0.070 0.000 0.245 10 D C -0.413 175.937 176.300 0.085 0.000 1.079 10 D CA -0.392 53.657 54.000 0.082 0.000 0.854 10 D CB 1.771 42.584 40.800 0.022 0.000 1.148 10 D HN 0.209 nan 8.370 nan 0.000 0.456 11 L N 2.350 123.606 121.223 0.055 0.000 2.295 11 L HA 0.137 4.519 4.340 0.070 0.000 0.288 11 L C 1.425 178.301 176.870 0.011 0.000 1.079 11 L CA -0.525 54.332 54.840 0.028 0.000 0.830 11 L CB 0.987 43.060 42.059 0.024 0.000 1.200 11 L HN 0.291 nan 8.230 nan 0.000 0.438 12 V N 0.265 120.177 119.914 -0.004 0.000 3.578 12 V HA 0.291 4.454 4.120 0.070 0.000 0.290 12 V C 0.192 176.279 176.094 -0.012 0.000 1.376 12 V CA 0.066 62.361 62.300 -0.009 0.000 1.083 12 V CB 0.220 32.035 31.823 -0.014 0.000 0.911 12 V HN 0.909 nan 8.190 nan 0.000 0.433 13 Q N -0.140 119.650 119.800 -0.017 0.000 2.503 13 Q HA 0.317 4.700 4.340 0.070 0.000 0.268 13 Q C -1.435 174.564 176.000 -0.002 0.000 0.982 13 Q CA -0.348 55.451 55.803 -0.007 0.000 0.907 13 Q CB 2.149 30.884 28.738 -0.004 0.000 1.467 13 Q HN 0.371 nan 8.270 nan 0.000 0.394 14 T N 4.544 119.102 114.554 0.007 0.000 2.761 14 T HA 0.284 4.676 4.350 0.070 0.000 0.296 14 T C 1.052 175.770 174.700 0.030 0.000 0.934 14 T CA -0.032 62.073 62.100 0.009 0.000 1.091 14 T CB 0.364 69.231 68.868 -0.001 0.000 0.896 14 T HN 0.501 nan 8.240 nan 0.000 0.515 15 L N 2.172 123.421 121.223 0.043 0.000 2.357 15 L HA 0.377 4.759 4.340 0.070 0.000 0.211 15 L C 1.412 178.321 176.870 0.066 0.000 1.075 15 L CA 0.088 54.974 54.840 0.078 0.000 0.830 15 L CB 0.057 42.187 42.059 0.118 0.000 0.996 15 L HN 0.709 nan 8.230 nan 0.000 0.467 16 G N 0.213 109.043 108.800 0.051 0.000 2.695 16 G HA2 0.615 4.617 3.960 0.070 0.000 0.290 16 G HA3 0.615 4.617 3.960 0.070 0.000 0.290 16 G C -1.733 173.163 174.900 -0.007 0.000 1.410 16 G CA -0.242 44.889 45.100 0.052 0.000 0.844 16 G HN 0.109 nan 8.290 nan 0.000 0.478 17 E N -0.888 119.289 120.200 -0.037 0.000 2.451 17 E HA 0.589 4.982 4.350 0.070 0.000 0.295 17 E C -0.589 175.888 176.600 -0.205 0.000 0.966 17 E CA -0.997 55.298 56.400 -0.174 0.000 0.808 17 E CB 1.463 31.096 29.700 -0.112 0.000 1.242 17 E HN 1.375 nan 8.360 nan 0.000 0.412 18 G N 0.700 109.198 108.800 -0.505 0.000 2.559 18 G HA2 0.553 4.555 3.960 0.070 0.000 0.291 18 G HA3 0.553 4.555 3.960 0.070 0.000 0.291 18 G C -0.993 173.679 174.900 -0.380 0.000 1.424 18 G CA -0.503 44.423 45.100 -0.290 0.000 0.786 18 G HN 0.735 nan 8.290 nan 0.000 0.485 19 A N 0.202 122.993 122.820 -0.048 0.000 3.076 19 A HA 0.478 4.840 4.320 0.070 0.000 0.269 19 A C 0.378 178.025 177.584 0.106 0.000 1.916 19 A CA 1.285 53.318 52.037 -0.008 0.000 1.492 19 A CB -1.491 17.531 19.000 0.037 0.000 1.000 19 A HN 1.879 nan 8.150 nan 0.000 0.615 20 Y N -3.179 117.105 120.300 -0.027 0.000 2.728 20 Y HA 0.415 5.007 4.550 0.070 0.000 0.320 20 Y C 0.409 176.288 175.900 -0.036 0.000 0.900 20 Y CA -0.065 58.017 58.100 -0.030 0.000 0.942 20 Y CB -0.449 37.993 38.460 -0.031 0.000 1.426 20 Y HN 1.138 nan 8.280 nan 0.000 0.566 21 G N 1.221 109.646 108.800 -0.625 0.000 2.366 21 G HA2 0.393 4.396 3.960 0.070 0.000 0.190 21 G HA3 0.393 4.396 3.960 0.070 0.000 0.190 21 G C -1.665 172.922 174.900 -0.522 0.000 1.299 21 G CA -0.178 44.692 45.100 -0.384 0.000 1.056 21 G HN 0.808 nan 8.290 nan 0.000 0.468 22 E N -1.975 118.081 120.200 -0.240 0.000 2.416 22 E HA 0.595 4.988 4.350 0.070 0.000 0.280 22 E C -1.861 174.727 176.600 -0.021 0.000 1.055 22 E CA -1.051 55.259 56.400 -0.151 0.000 0.825 22 E CB 1.992 31.613 29.700 -0.131 0.000 1.312 22 E HN 0.787 nan 8.360 nan 0.000 0.452 23 V N 1.649 121.572 119.914 0.015 0.000 2.444 23 V HA 0.367 4.529 4.120 0.070 0.000 0.294 23 V C -0.569 175.536 176.094 0.018 0.000 1.022 23 V CA -0.765 61.558 62.300 0.039 0.000 0.850 23 V CB 1.382 33.258 31.823 0.088 0.000 0.992 23 V HN 0.552 nan 8.190 nan 0.000 0.426 24 Q N 2.758 122.556 119.800 -0.005 0.000 2.345 24 Q HA 0.538 4.920 4.340 0.070 0.000 0.268 24 Q C -0.869 175.107 176.000 -0.040 0.000 1.054 24 Q CA -0.998 54.795 55.803 -0.017 0.000 0.835 24 Q CB 2.953 31.678 28.738 -0.021 0.000 1.339 24 Q HN 0.648 nan 8.270 nan 0.000 0.447 25 L N 1.660 122.846 121.223 -0.063 0.000 2.313 25 L HA 0.513 4.895 4.340 0.070 0.000 0.282 25 L C -0.910 175.898 176.870 -0.103 0.000 1.092 25 L CA 0.048 54.792 54.840 -0.161 0.000 0.831 25 L CB 0.466 42.376 42.059 -0.249 0.000 1.159 25 L HN 0.644 nan 8.230 nan 0.000 0.442 26 A N 5.339 128.113 122.820 -0.075 0.000 2.330 26 A HA 0.769 5.131 4.320 0.070 0.000 0.327 26 A C -1.062 176.658 177.584 0.226 0.000 1.155 26 A CA -0.569 51.511 52.037 0.072 0.000 0.803 26 A CB 1.287 20.302 19.000 0.025 0.000 1.208 26 A HN 0.536 nan 8.150 nan 0.000 0.477 27 V N 3.578 123.635 119.914 0.240 0.000 2.448 27 V HA 0.255 4.417 4.120 0.070 0.000 0.295 27 V C 0.272 176.400 176.094 0.057 0.000 1.025 27 V CA -1.064 61.337 62.300 0.168 0.000 0.859 27 V CB 1.688 33.529 31.823 0.030 0.000 0.988 27 V HN 0.968 nan 8.190 nan 0.000 0.431 28 N N 3.691 122.239 118.700 -0.253 0.000 2.447 28 N HA 0.031 4.813 4.740 0.070 0.000 0.263 28 N C 1.330 176.599 175.510 -0.402 0.000 1.226 28 N CA 0.047 52.610 53.050 -0.812 0.000 0.906 28 N CB 0.859 38.673 38.487 -1.122 0.000 1.060 28 N HN 0.721 nan 8.380 nan 0.000 0.468 29 R N 3.124 123.408 120.500 -0.361 0.000 2.127 29 R HA -0.108 4.274 4.340 0.070 0.000 0.238 29 R C 0.972 177.178 176.300 -0.157 0.000 1.134 29 R CA 1.522 57.500 56.100 -0.203 0.000 0.975 29 R CB 0.222 30.418 30.300 -0.175 0.000 0.865 29 R HN 0.491 nan 8.270 nan 0.000 0.447 30 V N -0.631 119.173 119.914 -0.184 0.000 2.490 30 V HA -0.096 4.066 4.120 0.070 0.000 0.238 30 V C 2.274 178.297 176.094 -0.120 0.000 1.056 30 V CA 1.742 63.977 62.300 -0.108 0.000 1.075 30 V CB 0.200 31.975 31.823 -0.079 0.000 0.746 30 V HN 0.592 nan 8.190 nan 0.000 0.479 31 T N -2.634 111.815 114.554 -0.175 0.000 3.043 31 T HA -0.010 4.382 4.350 0.070 0.000 0.263 31 T C 0.859 175.495 174.700 -0.107 0.000 1.094 31 T CA 0.927 62.949 62.100 -0.130 0.000 1.127 31 T CB -0.150 68.635 68.868 -0.139 0.000 0.905 31 T HN 0.590 nan 8.240 nan 0.000 0.490 32 E N 0.425 120.539 120.200 -0.143 0.000 3.286 32 E HA -0.176 4.217 4.350 0.070 0.000 0.292 32 E C -0.025 176.555 176.600 -0.033 0.000 0.928 32 E CA 0.531 56.882 56.400 -0.083 0.000 0.982 32 E CB -1.529 28.145 29.700 -0.042 0.000 1.500 32 E HN 0.819 nan 8.360 nan 0.000 0.441 33 E N 0.360 120.529 120.200 -0.052 0.000 2.398 33 E HA 0.326 4.718 4.350 0.070 0.000 0.263 33 E C -0.380 176.339 176.600 0.198 0.000 1.046 33 E CA 0.505 56.949 56.400 0.072 0.000 0.908 33 E CB 0.649 30.402 29.700 0.090 0.000 0.963 33 E HN 0.254 nan 8.360 nan 0.000 0.431 34 A N 3.719 126.666 122.820 0.211 0.000 2.318 34 A HA 0.550 4.912 4.320 0.070 0.000 0.324 34 A C -0.681 177.033 177.584 0.217 0.000 1.170 34 A CA -0.586 51.553 52.037 0.171 0.000 0.810 34 A CB 0.943 19.985 19.000 0.070 0.000 1.198 34 A HN 0.450 nan 8.150 nan 0.000 0.484 35 V N -1.088 118.903 119.914 0.129 0.000 3.114 35 V HA 0.954 5.116 4.120 0.070 0.000 0.308 35 V C -0.046 176.067 176.094 0.032 0.000 1.168 35 V CA -0.572 61.793 62.300 0.108 0.000 1.015 35 V CB 1.330 33.071 31.823 -0.136 0.000 1.050 35 V HN 1.719 nan 8.190 nan 0.000 0.433 36 A N 1.884 124.788 122.820 0.138 0.000 2.301 36 A HA 0.841 5.203 4.320 0.070 0.000 0.312 36 A C -0.519 177.043 177.584 -0.037 0.000 1.182 36 A CA -0.638 51.450 52.037 0.084 0.000 0.826 36 A CB 1.269 20.392 19.000 0.206 0.000 1.134 36 A HN 1.429 nan 8.150 nan 0.000 0.501 37 V N 3.406 123.248 119.914 -0.120 0.000 2.378 37 V HA 0.294 4.457 4.120 0.070 0.000 0.288 37 V C 0.195 176.236 176.094 -0.088 0.000 1.016 37 V CA -0.624 61.532 62.300 -0.239 0.000 0.840 37 V CB 1.383 32.972 31.823 -0.390 0.000 0.994 37 V HN 0.916 nan 8.190 nan 0.000 0.431 38 K N 5.705 126.087 120.400 -0.030 0.000 2.276 38 K HA 0.561 4.923 4.320 0.070 0.000 0.285 38 K C -0.907 175.673 176.600 -0.034 0.000 1.062 38 K CA -0.387 55.913 56.287 0.023 0.000 0.918 38 K CB 0.636 33.189 32.500 0.087 0.000 1.055 38 K HN 0.629 nan 8.250 nan 0.000 0.477 39 I N 5.939 126.467 120.570 -0.070 0.000 2.355 39 I HA 0.192 4.404 4.170 0.070 0.000 0.288 39 I C -0.530 175.506 176.117 -0.136 0.000 0.999 39 I CA -1.118 60.063 61.300 -0.198 0.000 1.163 39 I CB 1.557 39.438 38.000 -0.199 0.000 1.316 39 I HN 0.307 nan 8.210 nan 0.000 0.454 40 V N 1.442 121.266 119.914 -0.150 0.000 2.531 40 V HA 0.513 4.676 4.120 0.070 0.000 0.301 40 V C -0.878 175.161 176.094 -0.091 0.000 1.034 40 V CA -0.763 61.498 62.300 -0.066 0.000 0.865 40 V CB 1.693 33.520 31.823 0.006 0.000 0.995 40 V HN 0.536 nan 8.190 nan 0.000 0.424 41 D N 5.556 125.917 120.400 -0.065 0.000 2.365 41 D HA 0.378 5.060 4.640 0.070 0.000 0.237 41 D C 0.596 176.883 176.300 -0.022 0.000 1.190 41 D CA 0.131 54.100 54.000 -0.052 0.000 0.867 41 D CB 1.309 42.082 40.800 -0.045 0.000 1.050 41 D HN 0.620 nan 8.370 nan 0.000 0.491 42 M N 1.902 121.493 119.600 -0.016 0.000 3.201 42 M HA 0.013 4.535 4.480 0.070 0.000 0.194 42 M C 0.475 176.776 176.300 0.002 0.000 1.313 42 M CA 0.301 55.600 55.300 -0.000 0.000 1.332 42 M CB -0.374 32.231 32.600 0.009 0.000 1.542 42 M HN 0.054 nan 8.290 nan 0.000 0.428 52 I N 2.870 123.421 120.570 -0.031 0.000 2.286 52 I HA -0.193 4.019 4.170 0.070 0.000 0.248 52 I C 2.333 178.412 176.117 -0.062 0.000 1.115 52 I CA 1.632 62.911 61.300 -0.035 0.000 1.392 52 I CB -0.974 37.021 38.000 -0.009 0.000 1.065 52 I HN 0.319 nan 8.210 nan 0.000 0.418 53 K N 1.464 121.833 120.400 -0.051 0.000 2.057 53 K HA -0.235 4.127 4.320 0.070 0.000 0.207 53 K C 2.252 178.795 176.600 -0.094 0.000 1.049 53 K CA 1.644 57.891 56.287 -0.066 0.000 0.931 53 K CB -0.020 32.459 32.500 -0.036 0.000 0.714 53 K HN 0.148 nan 8.250 nan 0.000 0.440 54 K N 0.821 121.174 120.400 -0.079 0.000 2.057 54 K HA -0.190 4.172 4.320 0.070 0.000 0.206 54 K C 2.028 178.563 176.600 -0.108 0.000 1.050 54 K CA 1.629 57.865 56.287 -0.084 0.000 0.935 54 K CB -0.013 32.449 32.500 -0.064 0.000 0.715 54 K HN 0.219 nan 8.250 nan 0.000 0.439 55 E N 0.575 120.710 120.200 -0.108 0.000 2.077 55 E HA -0.187 4.205 4.350 0.070 0.000 0.193 55 E C 1.948 178.398 176.600 -0.250 0.000 0.989 55 E CA 1.239 57.565 56.400 -0.123 0.000 0.800 55 E CB -0.028 29.619 29.700 -0.088 0.000 0.746 55 E HN 0.365 nan 8.360 nan 0.000 0.452 56 I N 0.480 120.877 120.570 -0.289 0.000 2.252 56 I HA -0.295 3.917 4.170 0.070 0.000 0.245 56 I C 2.820 178.687 176.117 -0.417 0.000 1.102 56 I CA 0.600 61.613 61.300 -0.478 0.000 1.385 56 I CB -0.371 37.364 38.000 -0.442 0.000 1.064 56 I HN 0.382 nan 8.210 nan 0.000 0.414 57 C N 1.483 120.634 119.300 -0.248 0.000 2.413 57 C HA -0.184 4.318 4.460 0.070 0.000 0.276 57 C C 2.751 177.633 174.990 -0.180 0.000 1.236 57 C CA 0.998 59.916 59.018 -0.166 0.000 1.735 57 C CB -0.851 26.823 27.740 -0.111 0.000 2.031 57 C HN 0.404 nan 8.230 nan 0.000 0.474 58 I N 0.923 121.374 120.570 -0.197 0.000 2.252 58 I HA -0.157 4.055 4.170 0.070 0.000 0.245 58 I C 2.359 178.280 176.117 -0.326 0.000 1.102 58 I CA 1.428 62.606 61.300 -0.203 0.000 1.385 58 I CB -0.775 37.140 38.000 -0.141 0.000 1.064 58 I HN 0.478 nan 8.210 nan 0.000 0.414 59 N N 1.394 119.812 118.700 -0.470 0.000 2.223 59 N HA -0.192 4.590 4.740 0.070 0.000 0.185 59 N C 1.954 177.248 175.510 -0.359 0.000 1.016 59 N CA 1.829 54.516 53.050 -0.605 0.000 0.863 59 N CB -0.083 37.749 38.487 -1.091 0.000 0.983 59 N HN 0.396 nan 8.380 nan 0.000 0.429 60 K N 0.775 121.016 120.400 -0.266 0.000 2.442 60 K HA 0.032 4.394 4.320 0.070 0.000 0.198 60 K C 1.822 178.434 176.600 0.020 0.000 1.042 60 K CA 0.843 57.141 56.287 0.018 0.000 0.958 60 K CB -0.496 32.031 32.500 0.044 0.000 0.766 60 K HN 0.272 nan 8.250 nan 0.000 0.474 61 M N 0.120 119.691 119.600 -0.048 0.000 2.509 61 M HA 0.258 4.780 4.480 0.070 0.000 0.250 61 M C 0.011 176.334 176.300 0.039 0.000 1.132 61 M CA 0.137 55.431 55.300 -0.010 0.000 1.080 61 M CB 0.143 32.716 32.600 -0.046 0.000 1.408 61 M HN 0.091 nan 8.290 nan 0.000 0.484 62 L N 1.299 122.524 121.223 0.003 0.000 2.290 62 L HA 0.295 4.677 4.340 0.070 0.000 0.284 62 L C -0.044 176.887 176.870 0.101 0.000 1.078 62 L CA 0.014 54.907 54.840 0.089 0.000 0.815 62 L CB 0.214 42.210 42.059 -0.104 0.000 1.162 62 L HN 0.245 nan 8.230 nan 0.000 0.435 63 N N 2.811 121.588 118.700 0.128 0.000 2.732 63 N HA 0.207 4.989 4.740 0.070 0.000 0.247 63 N C -1.527 173.826 175.510 -0.262 0.000 1.305 63 N CA -0.394 52.644 53.050 -0.022 0.000 0.762 63 N CB 0.699 39.208 38.487 0.037 0.000 1.361 63 N HN 0.665 nan 8.380 nan 0.000 0.545 64 H N 1.643 120.470 119.070 -0.405 0.000 3.085 64 H HA 0.050 4.649 4.556 0.071 0.000 0.356 64 H C 0.233 175.424 175.328 -0.229 0.000 1.178 64 H CA -0.272 55.465 56.048 -0.518 0.000 1.214 64 H CB 1.758 30.878 29.762 -1.071 0.000 1.881 64 H HN 0.632 nan 8.280 nan 0.000 0.538 65 E N 1.922 121.773 120.200 -0.581 0.000 2.333 65 E HA -0.130 4.262 4.350 0.070 0.000 0.198 65 E C -0.154 176.428 176.600 -0.031 0.000 1.007 65 E CA 0.974 57.220 56.400 -0.256 0.000 0.845 65 E CB 0.192 29.723 29.700 -0.281 0.000 0.766 65 E HN 0.302 nan 8.360 nan 0.000 0.507 66 N N 0.809 119.632 118.700 0.205 0.000 2.275 66 N HA 0.154 4.936 4.740 0.070 0.000 0.236 66 N C -1.198 174.437 175.510 0.208 0.000 1.154 66 N CA 0.042 53.227 53.050 0.225 0.000 0.866 66 N CB 1.765 40.407 38.487 0.259 0.000 1.093 66 N HN -0.039 nan 8.380 nan 0.000 0.515 67 V N 0.990 121.020 119.914 0.194 0.000 2.638 67 V HA 0.264 4.426 4.120 0.070 0.000 0.306 67 V C 0.394 176.582 176.094 0.156 0.000 1.052 67 V CA -0.924 61.507 62.300 0.218 0.000 0.885 67 V CB 2.743 34.714 31.823 0.246 0.000 0.999 67 V HN -0.194 nan 8.190 nan 0.000 0.424 68 V N 4.252 124.284 119.914 0.196 0.000 2.539 68 V HA -0.002 4.160 4.120 0.070 0.000 0.300 68 V C 0.652 176.791 176.094 0.075 0.000 1.019 68 V CA 0.266 62.649 62.300 0.138 0.000 1.160 68 V CB 0.428 32.362 31.823 0.186 0.000 0.901 68 V HN 0.872 nan 8.190 nan 0.000 0.481 69 K N 5.253 125.633 120.400 -0.033 0.000 2.382 69 K HA 0.165 4.527 4.320 0.070 0.000 0.275 69 K C -0.862 175.603 176.600 -0.225 0.000 1.009 69 K CA -0.021 56.166 56.287 -0.166 0.000 0.970 69 K CB 0.347 32.656 32.500 -0.318 0.000 0.934 69 K HN 0.415 nan 8.250 nan 0.000 0.479 70 F N 5.656 125.421 119.950 -0.308 0.000 2.375 70 F HA 0.280 4.850 4.527 0.071 0.000 0.361 70 F C -0.398 175.288 175.800 -0.191 0.000 1.117 70 F CA -0.725 57.157 58.000 -0.198 0.000 1.037 70 F CB 0.504 39.456 39.000 -0.080 0.000 1.192 70 F HN 0.680 nan 8.300 nan 0.000 0.452 71 Y N 3.963 124.024 120.300 -0.398 0.000 2.365 71 Y HA 0.403 4.995 4.550 0.071 0.000 0.293 71 Y C 1.606 177.129 175.900 -0.627 0.000 1.119 71 Y CA 0.602 58.481 58.100 -0.368 0.000 1.203 71 Y CB -0.041 38.305 38.460 -0.191 0.000 1.026 71 Y HN 0.719 nan 8.280 nan 0.000 0.549 72 G N -1.090 107.102 108.800 -1.014 0.000 2.359 72 G HA2 0.283 4.285 3.960 0.070 0.000 0.293 72 G HA3 0.283 4.285 3.960 0.070 0.000 0.293 72 G C -1.959 172.813 174.900 -0.213 0.000 1.300 72 G CA -0.631 44.040 45.100 -0.716 0.000 0.888 72 G HN 0.278 nan 8.290 nan 0.000 0.541 73 H N -0.594 118.494 119.070 0.029 0.000 3.008 73 H HA 0.894 5.493 4.556 0.071 0.000 0.354 73 H C -0.924 174.532 175.328 0.213 0.000 1.252 73 H CA -0.903 55.322 56.048 0.296 0.000 1.117 73 H CB 2.178 32.197 29.762 0.428 0.000 1.857 73 H HN 0.958 nan 8.280 nan 0.000 0.547 74 R N 1.204 121.836 120.500 0.219 0.000 2.594 74 R HA 0.434 4.816 4.340 0.070 0.000 0.265 74 R C -1.455 175.034 176.300 0.314 0.000 1.070 74 R CA -0.797 55.369 56.100 0.109 0.000 0.909 74 R CB 2.311 32.668 30.300 0.095 0.000 1.243 74 R HN 1.035 nan 8.270 nan 0.000 0.455 75 R N 1.788 122.423 120.500 0.224 0.000 2.686 75 R HA 0.435 4.817 4.340 0.070 0.000 0.283 75 R C -1.293 175.133 176.300 0.210 0.000 0.978 75 R CA -0.912 55.351 56.100 0.271 0.000 0.897 75 R CB 2.195 32.615 30.300 0.200 0.000 1.192 75 R HN 0.557 nan 8.270 nan 0.000 0.457 76 E N 2.516 122.869 120.200 0.255 0.000 2.489 76 E HA 0.262 4.654 4.350 0.070 0.000 0.232 76 E C 0.084 176.766 176.600 0.136 0.000 0.990 76 E CA -0.148 56.359 56.400 0.179 0.000 0.768 76 E CB 1.521 31.343 29.700 0.203 0.000 1.270 76 E HN 1.010 nan 8.360 nan 0.000 0.423 77 G N 3.745 112.603 108.800 0.097 0.000 3.031 77 G HA2 -0.361 3.641 3.960 0.070 0.000 0.289 77 G HA3 -0.361 3.641 3.960 0.070 0.000 0.289 77 G C 0.657 175.594 174.900 0.061 0.000 1.393 77 G CA 0.174 45.316 45.100 0.070 0.000 1.010 77 G HN 0.504 nan 8.290 nan 0.000 0.579 78 N N 1.185 119.914 118.700 0.049 0.000 2.236 78 N HA 0.249 5.031 4.740 0.070 0.000 0.196 78 N C 0.503 176.017 175.510 0.007 0.000 1.114 78 N CA 0.450 53.517 53.050 0.028 0.000 0.859 78 N CB 1.007 39.505 38.487 0.018 0.000 0.982 78 N HN 0.539 nan 8.380 nan 0.000 0.493 79 I N 1.329 121.905 120.570 0.011 0.000 2.378 79 I HA 0.181 4.393 4.170 0.070 0.000 0.291 79 I C -0.061 175.996 176.117 -0.099 0.000 0.992 79 I CA -0.595 60.647 61.300 -0.097 0.000 1.154 79 I CB 1.709 39.607 38.000 -0.170 0.000 1.315 79 I HN -0.278 nan 8.210 nan 0.000 0.448 80 Q N 5.286 124.991 119.800 -0.159 0.000 2.256 80 Q HA 0.419 4.801 4.340 0.070 0.000 0.257 80 Q C -1.611 174.284 176.000 -0.174 0.000 0.936 80 Q CA -0.590 55.203 55.803 -0.017 0.000 0.903 80 Q CB 2.441 31.215 28.738 0.060 0.000 1.263 80 Q HN 0.423 nan 8.270 nan 0.000 0.440 81 Y N 2.231 122.622 120.300 0.152 0.000 2.328 81 Y HA 0.393 4.986 4.550 0.071 0.000 0.333 81 Y C -0.116 175.911 175.900 0.211 0.000 0.958 81 Y CA -0.495 57.660 58.100 0.093 0.000 1.167 81 Y CB 1.161 39.657 38.460 0.061 0.000 1.151 81 Y HN 0.323 nan 8.280 nan 0.000 0.470 82 L N 4.828 126.197 121.223 0.243 0.000 2.280 82 L HA 0.444 4.827 4.340 0.070 0.000 0.287 82 L C -1.063 175.932 176.870 0.208 0.000 1.023 82 L CA -0.625 54.446 54.840 0.386 0.000 0.819 82 L CB 0.720 42.996 42.059 0.363 0.000 1.212 82 L HN 0.482 nan 8.230 nan 0.000 0.420 83 F N 4.627 124.641 119.950 0.107 0.000 2.390 83 F HA 0.474 5.043 4.527 0.071 0.000 0.361 83 F C 0.173 176.084 175.800 0.185 0.000 1.124 83 F CA -0.182 57.842 58.000 0.038 0.000 1.149 83 F CB 0.616 39.544 39.000 -0.121 0.000 1.160 83 F HN 0.224 nan 8.300 nan 0.000 0.501 84 L N 1.749 123.178 121.223 0.343 0.000 2.323 84 L HA 0.424 4.806 4.340 0.070 0.000 0.265 84 L C 0.082 177.176 176.870 0.372 0.000 1.012 84 L CA -1.243 53.767 54.840 0.282 0.000 0.820 84 L CB 1.884 44.087 42.059 0.240 0.000 1.334 84 L HN 0.458 nan 8.230 nan 0.000 0.427 85 E N 1.071 121.382 120.200 0.184 0.000 2.465 85 E HA -0.111 4.282 4.350 0.070 0.000 0.260 85 E C -1.457 175.334 176.600 0.319 0.000 0.980 85 E CA -0.118 56.463 56.400 0.302 0.000 0.927 85 E CB 0.512 30.266 29.700 0.091 0.000 0.934 85 E HN 0.392 nan 8.360 nan 0.000 0.459 86 Y N 5.246 125.677 120.300 0.218 0.000 2.365 86 Y HA 0.256 4.848 4.550 0.070 0.000 0.340 86 Y C -0.926 175.046 175.900 0.120 0.000 1.016 86 Y CA -1.380 56.807 58.100 0.146 0.000 1.196 86 Y CB 0.596 39.138 38.460 0.137 0.000 1.167 86 Y HN 0.498 nan 8.280 nan 0.000 0.509 87 C N 6.262 125.346 119.300 -0.360 0.000 2.206 87 C HA 0.183 4.685 4.460 0.070 0.000 0.324 87 C C 1.578 176.176 174.990 -0.653 0.000 1.120 87 C CA -0.066 58.728 59.018 -0.373 0.000 1.546 87 C CB -1.128 26.534 27.740 -0.130 0.000 2.023 87 C HN 0.991 nan 8.230 nan 0.000 0.448 88 S N 1.624 116.822 115.700 -0.836 0.000 2.469 88 S HA -0.095 4.417 4.470 0.070 0.000 0.238 88 S C 1.749 176.233 174.600 -0.193 0.000 0.998 88 S CA 1.409 59.257 58.200 -0.587 0.000 0.957 88 S CB -0.247 62.791 63.200 -0.270 0.000 0.764 88 S HN 0.893 nan 8.310 nan 0.000 0.514 89 G N 0.829 109.543 108.800 -0.144 0.000 2.744 89 G HA2 0.436 4.438 3.960 0.070 0.000 0.211 89 G HA3 0.436 4.438 3.960 0.070 0.000 0.211 89 G C 0.933 175.810 174.900 -0.037 0.000 1.143 89 G CA 0.139 45.207 45.100 -0.052 0.000 0.788 89 G HN 1.184 nan 8.290 nan 0.000 0.534 90 G N -0.160 108.606 108.800 -0.055 0.000 2.642 90 G HA2 -0.208 3.794 3.960 0.070 0.000 0.231 90 G HA3 -0.208 3.794 3.960 0.070 0.000 0.231 90 G C -0.357 174.530 174.900 -0.021 0.000 1.338 90 G CA -0.249 44.843 45.100 -0.013 0.000 0.883 90 G HN 0.479 nan 8.290 nan 0.000 0.570 91 E N -0.326 119.879 120.200 0.009 0.000 2.343 91 E HA 0.397 4.789 4.350 0.070 0.000 0.269 91 E C 1.407 177.994 176.600 -0.023 0.000 1.047 91 E CA -0.421 55.983 56.400 0.007 0.000 0.874 91 E CB 1.532 31.275 29.700 0.070 0.000 1.033 91 E HN 0.558 nan 8.360 nan 0.000 0.409 92 L N 3.886 125.054 121.223 -0.091 0.000 2.131 92 L HA -0.151 4.231 4.340 0.070 0.000 0.210 92 L C 1.703 178.527 176.870 -0.077 0.000 1.092 92 L CA 1.539 56.261 54.840 -0.197 0.000 0.759 92 L CB -0.468 41.419 42.059 -0.287 0.000 0.903 92 L HN 0.695 nan 8.230 nan 0.000 0.435 93 F N 0.732 120.613 119.950 -0.115 0.000 2.147 93 F HA -0.289 4.276 4.527 0.064 0.000 0.301 93 F C 1.947 177.717 175.800 -0.051 0.000 1.084 93 F CA 2.157 60.115 58.000 -0.070 0.000 1.268 93 F CB -0.345 38.622 39.000 -0.055 0.000 1.009 93 F HN 0.264 nan 8.300 nan 0.000 0.486 94 D N -0.344 120.042 120.400 -0.024 0.000 2.349 94 D HA -0.011 4.671 4.640 0.070 0.000 0.224 94 D C 1.621 177.856 176.300 -0.108 0.000 1.029 94 D CA 0.285 54.233 54.000 -0.087 0.000 0.879 94 D CB -0.054 40.771 40.800 0.042 0.000 0.906 94 D HN 0.320 nan 8.370 nan 0.000 0.528 95 R N 0.109 120.542 120.500 -0.113 0.000 2.362 95 R HA 0.270 4.652 4.340 0.070 0.000 0.227 95 R C 0.613 176.868 176.300 -0.075 0.000 0.905 95 R CA -0.189 55.877 56.100 -0.055 0.000 1.067 95 R CB 0.751 31.048 30.300 -0.005 0.000 1.078 95 R HN 0.193 nan 8.270 nan 0.000 0.516 96 I N 2.106 122.571 120.570 -0.175 0.000 2.304 96 I HA 0.105 4.317 4.170 0.070 0.000 0.291 96 I C 0.255 176.246 176.117 -0.210 0.000 1.018 96 I CA -0.797 60.391 61.300 -0.186 0.000 1.260 96 I CB 1.245 39.095 38.000 -0.251 0.000 1.390 96 I HN -0.210 nan 8.210 nan 0.000 0.475 97 E N 9.621 129.738 120.200 -0.138 0.000 2.223 97 E HA 0.273 4.665 4.350 0.070 0.000 0.282 97 E C -2.421 174.098 176.600 -0.134 0.000 1.046 97 E CA -2.145 54.181 56.400 -0.123 0.000 0.857 97 E CB 0.761 30.413 29.700 -0.080 0.000 1.055 97 E HN 0.182 nan 8.360 nan 0.000 0.409 98 P HA -0.074 nan 4.420 nan 0.000 0.260 98 P C -0.594 176.645 177.300 -0.103 0.000 1.172 98 P CA 0.712 63.739 63.100 -0.122 0.000 0.760 98 P CB 0.336 31.980 31.700 -0.094 0.000 0.773 99 D N 1.595 121.926 120.400 -0.115 0.000 3.059 99 D HA -0.188 4.494 4.640 0.070 0.000 0.213 99 D C 0.727 176.964 176.300 -0.106 0.000 1.144 99 D CA 0.994 54.926 54.000 -0.112 0.000 0.975 99 D CB -0.437 40.311 40.800 -0.088 0.000 1.125 99 D HN 0.307 nan 8.370 nan 0.000 0.412 100 I N -1.557 118.951 120.570 -0.103 0.000 3.873 100 I HA 0.233 4.445 4.170 0.070 0.000 0.284 100 I C 2.028 178.089 176.117 -0.093 0.000 1.186 100 I CA 1.678 62.925 61.300 -0.087 0.000 1.362 100 I CB -0.178 37.781 38.000 -0.068 0.000 1.432 100 I HN 0.267 nan 8.210 nan 0.000 0.454 101 G N 2.907 111.648 108.800 -0.099 0.000 2.662 101 G HA2 -0.189 3.813 3.960 0.070 0.000 0.236 101 G HA3 -0.189 3.813 3.960 0.070 0.000 0.236 101 G C -0.104 174.764 174.900 -0.053 0.000 1.212 101 G CA 0.235 45.281 45.100 -0.089 0.000 0.968 101 G HN 0.432 nan 8.290 nan 0.000 0.576 102 M N -1.972 117.613 119.600 -0.024 0.000 2.833 102 M HA 0.679 5.201 4.480 0.070 0.000 0.270 102 M C -3.260 173.045 176.300 0.008 0.000 1.209 102 M CA -1.655 53.649 55.300 0.007 0.000 0.826 102 M CB 1.299 33.935 32.600 0.060 0.000 1.657 102 M HN 0.352 nan 8.290 nan 0.000 0.492 103 P HA 0.087 nan 4.420 nan 0.000 0.264 103 P C -0.039 177.273 177.300 0.021 0.000 1.193 103 P CA 0.246 63.348 63.100 0.004 0.000 0.763 103 P CB 0.608 32.301 31.700 -0.010 0.000 0.810 104 E N 4.835 125.060 120.200 0.042 0.000 2.097 104 E HA -0.217 4.175 4.350 0.070 0.000 0.196 104 E C -0.816 175.849 176.600 0.108 0.000 1.000 104 E CA 1.728 58.194 56.400 0.111 0.000 0.804 104 E CB -1.012 28.777 29.700 0.149 0.000 0.740 104 E HN 0.419 nan 8.360 nan 0.000 0.454 105 P HA -0.138 nan 4.420 nan 0.000 0.215 105 P C 0.628 177.843 177.300 -0.141 0.000 1.153 105 P CA 1.431 64.491 63.100 -0.067 0.000 0.853 105 P CB 0.009 31.668 31.700 -0.068 0.000 0.788 106 D N -0.686 119.631 120.400 -0.138 0.000 2.117 106 D HA -0.106 4.576 4.640 0.070 0.000 0.198 106 D C 2.002 178.144 176.300 -0.263 0.000 0.982 106 D CA 1.517 55.341 54.000 -0.294 0.000 0.828 106 D CB -0.583 40.098 40.800 -0.199 0.000 0.967 106 D HN 0.049 nan 8.370 nan 0.000 0.464 107 A N 1.014 123.845 122.820 0.017 0.000 1.902 107 A HA -0.231 4.131 4.320 0.070 0.000 0.217 107 A C 2.146 179.846 177.584 0.194 0.000 1.181 107 A CA 1.602 53.757 52.037 0.197 0.000 0.623 107 A CB -0.672 18.439 19.000 0.186 0.000 0.818 107 A HN 0.208 nan 8.150 nan 0.000 0.443 108 Q N -0.519 119.315 119.800 0.056 0.000 2.084 108 Q HA -0.225 4.157 4.340 0.070 0.000 0.202 108 Q C 2.362 178.028 176.000 -0.555 0.000 0.978 108 Q CA 1.759 57.372 55.803 -0.317 0.000 0.844 108 Q CB -0.158 28.153 28.738 -0.712 0.000 0.898 108 Q HN 0.711 nan 8.270 nan 0.000 0.426 109 R N -0.537 119.722 120.500 -0.402 0.000 2.073 109 R HA -0.129 4.253 4.340 0.070 0.000 0.234 109 R C 2.098 178.347 176.300 -0.086 0.000 1.134 109 R CA 1.604 57.521 56.100 -0.305 0.000 0.952 109 R CB -0.409 29.688 30.300 -0.338 0.000 0.850 109 R HN 0.286 nan 8.270 nan 0.000 0.433 110 F N -0.504 119.448 119.950 0.004 0.000 2.171 110 F HA -0.185 4.387 4.527 0.074 0.000 0.300 110 F C 2.093 177.961 175.800 0.114 0.000 1.090 110 F CA 0.460 58.496 58.000 0.059 0.000 1.293 110 F CB -0.244 38.798 39.000 0.070 0.000 1.013 110 F HN 0.086 nan 8.300 nan 0.000 0.486 111 F N 0.560 120.617 119.950 0.178 0.000 2.186 111 F HA -0.181 4.385 4.527 0.065 0.000 0.299 111 F C 2.425 178.359 175.800 0.223 0.000 1.090 111 F CA 1.656 59.767 58.000 0.185 0.000 1.307 111 F CB -0.806 38.332 39.000 0.230 0.000 1.019 111 F HN -0.006 nan 8.300 nan 0.000 0.489 112 H N -0.893 118.229 119.070 0.087 0.000 2.353 112 H HA -0.179 4.419 4.556 0.071 0.000 0.300 112 H C 2.192 177.532 175.328 0.021 0.000 1.090 112 H CA 1.449 57.476 56.048 -0.035 0.000 1.327 112 H CB -0.094 29.573 29.762 -0.158 0.000 1.383 112 H HN 0.382 nan 8.280 nan 0.000 0.508 113 Q N 0.133 120.045 119.800 0.186 0.000 2.119 113 Q HA -0.121 4.262 4.340 0.070 0.000 0.201 113 Q C 2.331 178.381 176.000 0.084 0.000 0.972 113 Q CA 0.855 56.745 55.803 0.144 0.000 0.847 113 Q CB 0.000 28.841 28.738 0.171 0.000 0.903 113 Q HN 0.299 nan 8.270 nan 0.000 0.433 114 L N 0.255 121.497 121.223 0.033 0.000 2.017 114 L HA -0.188 4.194 4.340 0.070 0.000 0.208 114 L C 2.067 178.865 176.870 -0.120 0.000 1.073 114 L CA 1.736 56.543 54.840 -0.056 0.000 0.745 114 L CB -0.377 41.627 42.059 -0.091 0.000 0.894 114 L HN 0.217 nan 8.230 nan 0.000 0.432 115 M N -0.460 119.031 119.600 -0.181 0.000 2.108 115 M HA -0.156 4.366 4.480 0.070 0.000 0.261 115 M C 2.433 178.702 176.300 -0.052 0.000 1.066 115 M CA 1.795 57.003 55.300 -0.153 0.000 1.107 115 M CB -1.695 30.851 32.600 -0.091 0.000 1.356 115 M HN 0.477 nan 8.290 nan 0.000 0.406 116 A N 0.255 123.089 122.820 0.024 0.000 1.883 116 A HA -0.058 4.304 4.320 0.070 0.000 0.217 116 A C 2.446 179.994 177.584 -0.061 0.000 1.186 116 A CA 2.129 54.201 52.037 0.060 0.000 0.624 116 A CB -1.454 17.647 19.000 0.168 0.000 0.822 116 A HN 0.519 nan 8.150 nan 0.000 0.444 117 G N -0.818 107.951 108.800 -0.051 0.000 2.402 117 G HA2 -0.061 3.941 3.960 0.070 0.000 0.216 117 G HA3 -0.061 3.941 3.960 0.070 0.000 0.216 117 G C 1.495 176.345 174.900 -0.083 0.000 1.162 117 G CA 1.180 46.215 45.100 -0.108 0.000 0.777 117 G HN 0.324 nan 8.290 nan 0.000 0.539 118 V N 0.507 120.344 119.914 -0.129 0.000 2.358 118 V HA -0.147 4.015 4.120 0.070 0.000 0.246 118 V C 3.005 178.910 176.094 -0.315 0.000 1.047 118 V CA 1.286 63.428 62.300 -0.264 0.000 1.035 118 V CB -0.300 31.333 31.823 -0.317 0.000 0.658 118 V HN 0.230 nan 8.190 nan 0.000 0.452 119 V N -0.623 119.195 119.914 -0.161 0.000 2.332 119 V HA -0.318 3.845 4.120 0.070 0.000 0.248 119 V C 2.230 178.318 176.094 -0.010 0.000 1.055 119 V CA 2.615 64.883 62.300 -0.053 0.000 1.038 119 V CB -0.773 31.051 31.823 0.002 0.000 0.651 119 V HN 0.688 nan 8.190 nan 0.000 0.450 120 Y N 0.490 120.684 120.300 -0.176 0.000 2.097 120 Y HA -0.240 4.351 4.550 0.069 0.000 0.282 120 Y C 2.221 178.099 175.900 -0.038 0.000 1.152 120 Y CA 1.760 59.757 58.100 -0.173 0.000 1.136 120 Y CB -0.440 37.703 38.460 -0.528 0.000 0.975 120 Y HN 0.141 nan 8.280 nan 0.000 0.498 121 L N -0.614 120.510 121.223 -0.164 0.000 1.989 121 L HA -0.319 4.063 4.340 0.070 0.000 0.211 121 L C 2.530 179.458 176.870 0.097 0.000 1.071 121 L CA 2.072 56.866 54.840 -0.078 0.000 0.749 121 L CB -0.934 41.227 42.059 0.171 0.000 0.890 121 L HN 0.393 nan 8.230 nan 0.000 0.431 122 H N -1.034 118.091 119.070 0.092 0.000 2.421 122 H HA -0.119 4.478 4.556 0.068 0.000 0.298 122 H C 2.260 177.652 175.328 0.106 0.000 1.087 122 H CA 0.448 56.655 56.048 0.265 0.000 1.330 122 H CB -0.081 29.817 29.762 0.227 0.000 1.388 122 H HN 0.439 nan 8.280 nan 0.000 0.526 123 G N 1.502 110.352 108.800 0.083 0.000 2.432 123 G HA2 -0.200 3.802 3.960 0.070 0.000 0.219 123 G HA3 -0.200 3.802 3.960 0.070 0.000 0.219 123 G C 1.497 176.323 174.900 -0.124 0.000 1.135 123 G CA 0.986 46.072 45.100 -0.024 0.000 0.767 123 G HN 0.552 nan 8.290 nan 0.000 0.550 124 I N -2.782 117.652 120.570 -0.227 0.000 3.855 124 I HA 0.513 4.725 4.170 0.070 0.000 0.327 124 I C 1.290 177.281 176.117 -0.211 0.000 1.359 124 I CA 0.176 61.339 61.300 -0.227 0.000 1.142 124 I CB -0.070 37.751 38.000 -0.299 0.000 1.041 124 I HN 0.149 nan 8.210 nan 0.000 0.403 125 G N 2.352 110.990 108.800 -0.270 0.000 2.176 125 G HA2 -0.244 3.759 3.960 0.070 0.000 0.252 125 G HA3 -0.244 3.759 3.960 0.070 0.000 0.252 125 G C -0.108 174.558 174.900 -0.390 0.000 1.024 125 G CA 0.232 44.949 45.100 -0.638 0.000 0.755 125 G HN 0.529 nan 8.290 nan 0.000 0.507 126 I N 0.425 121.034 120.570 0.064 0.000 2.441 126 I HA 0.557 4.769 4.170 0.070 0.000 0.295 126 I C 0.346 176.794 176.117 0.552 0.000 0.994 126 I CA -0.673 60.784 61.300 0.262 0.000 1.144 126 I CB 2.250 40.346 38.000 0.159 0.000 1.314 126 I HN 0.110 nan 8.210 nan 0.000 0.445 127 T N 3.489 118.341 114.554 0.498 0.000 2.807 127 T HA 0.226 4.618 4.350 0.070 0.000 0.279 127 T C 0.766 175.642 174.700 0.292 0.000 0.993 127 T CA -0.338 61.998 62.100 0.392 0.000 0.970 127 T CB 0.901 69.885 68.868 0.194 0.000 0.950 127 T HN 0.634 nan 8.240 nan 0.000 0.441 128 H N 4.720 123.893 119.070 0.171 0.000 2.363 128 H HA 0.080 4.674 4.556 0.065 0.000 0.301 128 H C 1.238 176.554 175.328 -0.019 0.000 1.074 128 H CA 1.909 57.967 56.048 0.016 0.000 1.354 128 H CB 0.203 29.900 29.762 -0.108 0.000 1.397 128 H HN 0.832 nan 8.280 nan 0.000 0.516 129 R N -0.493 120.111 120.500 0.173 0.000 3.922 129 R HA -0.185 4.197 4.340 0.070 0.000 0.447 129 R C -0.519 175.843 176.300 0.104 0.000 1.035 129 R CA 1.187 57.349 56.100 0.104 0.000 1.289 129 R CB -1.648 28.678 30.300 0.043 0.000 1.906 129 R HN 0.342 nan 8.270 nan 0.000 0.540 130 D N 0.249 120.806 120.400 0.261 0.000 3.078 130 D HA 0.273 4.955 4.640 0.070 0.000 0.363 130 D C -0.393 175.939 176.300 0.054 0.000 1.391 130 D CA -0.264 53.813 54.000 0.130 0.000 0.754 130 D CB 0.306 41.119 40.800 0.021 0.000 1.238 130 D HN 0.155 nan 8.370 nan 0.000 0.500 131 I N 2.216 122.756 120.570 -0.050 0.000 2.533 131 I HA 0.153 4.366 4.170 0.070 0.000 0.284 131 I C 0.446 176.368 176.117 -0.325 0.000 1.109 131 I CA 0.504 61.637 61.300 -0.278 0.000 1.412 131 I CB 0.289 38.178 38.000 -0.185 0.000 1.396 131 I HN 0.079 nan 8.210 nan 0.000 0.543 132 K N 5.129 125.271 120.400 -0.429 0.000 2.642 132 K HA 0.392 4.754 4.320 0.070 0.000 0.290 132 K C -2.895 173.503 176.600 -0.337 0.000 1.006 132 K CA -1.459 54.418 56.287 -0.683 0.000 0.869 132 K CB 1.123 32.891 32.500 -1.221 0.000 1.499 132 K HN -0.076 nan 8.250 nan 0.000 0.403 133 P HA -0.195 nan 4.420 nan 0.000 0.217 133 P C 0.252 177.534 177.300 -0.030 0.000 1.148 133 P CA 1.451 64.538 63.100 -0.022 0.000 0.828 133 P CB 0.147 31.952 31.700 0.175 0.000 0.783 134 E N -1.288 118.844 120.200 -0.114 0.000 2.268 134 E HA -0.080 4.312 4.350 0.070 0.000 0.195 134 E C 1.047 177.572 176.600 -0.125 0.000 0.995 134 E CA 0.738 57.052 56.400 -0.144 0.000 0.836 134 E CB -0.563 28.984 29.700 -0.255 0.000 0.763 134 E HN 0.245 nan 8.360 nan 0.000 0.491 135 N N -0.025 118.579 118.700 -0.160 0.000 2.238 135 N HA 0.142 4.925 4.740 0.070 0.000 0.222 135 N C -0.804 174.609 175.510 -0.160 0.000 1.133 135 N CA 0.146 53.106 53.050 -0.150 0.000 0.854 135 N CB 0.663 39.048 38.487 -0.170 0.000 1.041 135 N HN 0.099 nan 8.380 nan 0.000 0.510 136 L N 1.488 122.628 121.223 -0.138 0.000 2.345 136 L HA 0.471 4.853 4.340 0.070 0.000 0.274 136 L C -0.353 176.452 176.870 -0.109 0.000 0.999 136 L CA -0.410 54.351 54.840 -0.132 0.000 0.849 136 L CB 1.407 43.374 42.059 -0.153 0.000 1.220 136 L HN -0.230 nan 8.230 nan 0.000 0.422 137 L N 3.743 124.923 121.223 -0.073 0.000 2.387 137 L HA 0.626 5.008 4.340 0.070 0.000 0.266 137 L C -0.441 176.388 176.870 -0.068 0.000 1.059 137 L CA -0.766 54.037 54.840 -0.061 0.000 0.801 137 L CB 1.583 43.627 42.059 -0.025 0.000 1.223 137 L HN 0.418 nan 8.230 nan 0.000 0.456 138 L N 0.726 121.908 121.223 -0.068 0.000 2.365 138 L HA 0.399 4.781 4.340 0.070 0.000 0.273 138 L C -0.615 176.227 176.870 -0.046 0.000 1.000 138 L CA -0.919 53.897 54.840 -0.040 0.000 0.819 138 L CB 1.888 43.926 42.059 -0.034 0.000 1.284 138 L HN 0.631 nan 8.230 nan 0.000 0.418 139 D N 1.252 121.641 120.400 -0.017 0.000 2.469 139 D HA 0.028 4.710 4.640 0.070 0.000 0.278 139 D C 0.929 177.213 176.300 -0.026 0.000 1.231 139 D CA -0.414 53.560 54.000 -0.043 0.000 1.075 139 D CB 0.441 41.237 40.800 -0.007 0.000 1.121 139 D HN 0.563 nan 8.370 nan 0.000 0.571 140 E N -0.064 120.123 120.200 -0.021 0.000 2.204 140 E HA -0.222 4.170 4.350 0.070 0.000 0.195 140 E C 1.192 177.805 176.600 0.022 0.000 0.990 140 E CA 0.924 57.325 56.400 0.002 0.000 0.821 140 E CB -0.402 29.308 29.700 0.017 0.000 0.750 140 E HN 0.483 nan 8.360 nan 0.000 0.477 141 R N 0.763 121.280 120.500 0.029 0.000 2.515 141 R HA 0.053 4.435 4.340 0.070 0.000 0.294 141 R C -0.427 175.908 176.300 0.058 0.000 1.021 141 R CA 0.059 56.179 56.100 0.035 0.000 1.081 141 R CB 0.225 30.541 30.300 0.028 0.000 1.263 141 R HN -0.024 nan 8.270 nan 0.000 0.557 142 D N 0.874 121.322 120.400 0.081 0.000 2.870 142 D HA -0.170 4.512 4.640 0.070 0.000 0.228 142 D C -0.803 175.630 176.300 0.222 0.000 1.147 142 D CA 0.945 55.045 54.000 0.165 0.000 0.757 142 D CB -0.902 40.016 40.800 0.197 0.000 1.091 142 D HN 0.292 nan 8.370 nan 0.000 0.429 143 N N 0.674 119.452 118.700 0.130 0.000 2.514 143 N HA 0.287 5.069 4.740 0.070 0.000 0.277 143 N C 0.439 176.021 175.510 0.120 0.000 1.126 143 N CA -0.317 52.810 53.050 0.128 0.000 0.978 143 N CB 1.406 39.935 38.487 0.071 0.000 1.106 143 N HN 0.319 nan 8.380 nan 0.000 0.461 144 L N 2.306 123.617 121.223 0.148 0.000 2.349 144 L HA 0.251 4.634 4.340 0.070 0.000 0.275 144 L C -0.389 176.515 176.870 0.056 0.000 1.115 144 L CA -0.147 54.735 54.840 0.071 0.000 0.820 144 L CB 0.338 42.448 42.059 0.085 0.000 1.135 144 L HN 0.240 nan 8.230 nan 0.000 0.445 145 K N 7.050 127.465 120.400 0.025 0.000 2.507 145 K HA 0.413 4.775 4.320 0.070 0.000 0.252 145 K C -0.893 175.727 176.600 0.035 0.000 0.943 145 K CA -0.498 55.821 56.287 0.053 0.000 0.808 145 K CB 2.072 34.605 32.500 0.054 0.000 1.142 145 K HN 0.603 nan 8.250 nan 0.000 0.426 146 I N 1.763 122.370 120.570 0.061 0.000 2.533 146 I HA -0.014 4.198 4.170 0.070 0.000 0.284 146 I C 0.817 176.980 176.117 0.077 0.000 1.109 146 I CA 0.428 61.725 61.300 -0.005 0.000 1.412 146 I CB 0.771 38.783 38.000 0.020 0.000 1.396 146 I HN 0.480 nan 8.210 nan 0.000 0.543 147 S N 5.070 120.749 115.700 -0.035 0.000 2.600 147 S HA 0.375 4.888 4.470 0.070 0.000 0.300 147 S C -0.803 173.777 174.600 -0.033 0.000 1.087 147 S CA -0.458 57.767 58.200 0.041 0.000 0.965 147 S CB 1.234 64.457 63.200 0.038 0.000 1.089 147 S HN 0.776 nan 8.310 nan 0.000 0.496 148 D N 1.068 121.475 120.400 0.012 0.000 4.693 148 D HA -0.165 4.517 4.640 0.070 0.000 0.242 148 D C -0.988 175.097 176.300 -0.359 0.000 1.084 148 D CA 0.473 54.429 54.000 -0.074 0.000 1.227 148 D CB -0.996 39.739 40.800 -0.107 0.000 0.779 148 D HN 0.490 nan 8.370 nan 0.000 0.380 149 F N 1.220 121.089 119.950 -0.135 0.000 2.750 149 F HA 0.352 4.927 4.527 0.079 0.000 0.297 149 F C 2.130 177.801 175.800 -0.215 0.000 1.138 149 F CA 0.154 58.018 58.000 -0.227 0.000 1.346 149 F CB 0.774 39.689 39.000 -0.142 0.000 0.965 149 F HN 0.380 nan 8.300 nan 0.000 0.514 150 G N -0.210 108.512 108.800 -0.129 0.000 2.509 150 G HA2 -0.108 3.894 3.960 0.070 0.000 0.218 150 G HA3 -0.108 3.894 3.960 0.070 0.000 0.218 150 G C 1.359 176.180 174.900 -0.131 0.000 1.124 150 G CA 0.560 45.587 45.100 -0.122 0.000 0.776 150 G HN 0.425 nan 8.290 nan 0.000 0.547 151 L N 0.092 121.201 121.223 -0.190 0.000 2.766 151 L HA 0.412 4.794 4.340 0.070 0.000 0.242 151 L C 1.523 178.319 176.870 -0.123 0.000 1.136 151 L CA -0.465 54.286 54.840 -0.148 0.000 0.933 151 L CB 0.377 42.343 42.059 -0.155 0.000 1.241 151 L HN 0.183 nan 8.230 nan 0.000 0.522 152 A N -0.045 122.695 122.820 -0.134 0.000 2.406 152 A HA 0.493 4.855 4.320 0.070 0.000 0.243 152 A C 0.189 177.797 177.584 0.040 0.000 1.082 152 A CA 0.484 52.511 52.037 -0.017 0.000 0.786 152 A CB 0.695 19.785 19.000 0.150 0.000 1.029 152 A HN 0.113 nan 8.150 nan 0.000 0.495 153 T N -0.634 113.975 114.554 0.092 0.000 2.769 153 T HA 0.441 4.833 4.350 0.070 0.000 0.306 153 T C -1.279 173.494 174.700 0.121 0.000 1.400 153 T CA -0.403 61.741 62.100 0.074 0.000 1.007 153 T CB 0.976 69.876 68.868 0.053 0.000 1.392 153 T HN 0.733 nan 8.240 nan 0.000 0.500 154 V N 4.400 124.351 119.914 0.061 0.000 2.461 154 V HA 0.377 4.539 4.120 0.070 0.000 0.275 154 V C 0.671 176.817 176.094 0.086 0.000 1.047 154 V CA -0.032 62.289 62.300 0.035 0.000 0.955 154 V CB 0.552 32.354 31.823 -0.035 0.000 0.988 154 V HN 0.843 nan 8.190 nan 0.000 0.471 155 F N 2.833 122.798 119.950 0.026 0.000 2.728 155 F HA 0.546 5.117 4.527 0.073 0.000 0.314 155 F C 0.575 176.391 175.800 0.028 0.000 1.094 155 F CA -0.458 57.550 58.000 0.014 0.000 1.217 155 F CB 0.285 39.288 39.000 0.006 0.000 1.056 155 F HN 0.333 nan 8.300 nan 0.000 0.577 156 R N 0.691 120.857 120.500 -0.556 0.000 2.522 156 R HA 0.396 4.778 4.340 0.070 0.000 0.283 156 R C -2.538 173.679 176.300 -0.138 0.000 1.074 156 R CA -0.623 55.256 56.100 -0.369 0.000 0.925 156 R CB 1.933 31.869 30.300 -0.606 0.000 1.205 156 R HN 0.235 nan 8.270 nan 0.000 0.436 157 Y N 4.046 124.243 120.300 -0.171 0.000 2.441 157 Y HA 0.220 4.812 4.550 0.070 0.000 0.334 157 Y C -0.588 175.261 175.900 -0.085 0.000 1.061 157 Y CA -0.727 57.298 58.100 -0.124 0.000 1.032 157 Y CB 1.538 39.941 38.460 -0.096 0.000 1.266 157 Y HN 0.840 nan 8.280 nan 0.000 0.441 158 N N 4.582 123.011 118.700 -0.452 0.000 2.740 158 N HA -0.335 4.447 4.740 0.070 0.000 0.248 158 N C 0.144 175.576 175.510 -0.130 0.000 1.062 158 N CA 1.536 54.420 53.050 -0.277 0.000 0.704 158 N CB -1.183 37.207 38.487 -0.161 0.000 0.968 158 N HN 0.960 nan 8.380 nan 0.000 0.547 159 N N -1.682 116.940 118.700 -0.130 0.000 2.741 159 N HA -0.303 4.479 4.740 0.070 0.000 0.251 159 N C -0.465 175.024 175.510 -0.035 0.000 1.112 159 N CA 0.995 53.999 53.050 -0.076 0.000 0.750 159 N CB -0.170 38.281 38.487 -0.060 0.000 1.119 159 N HN 0.405 nan 8.380 nan 0.000 0.561 160 R N 1.810 122.296 120.500 -0.022 0.000 2.393 160 R HA 0.315 4.697 4.340 0.070 0.000 0.315 160 R C -0.806 175.511 176.300 0.029 0.000 0.952 160 R CA -0.571 55.537 56.100 0.014 0.000 0.842 160 R CB 1.177 31.492 30.300 0.025 0.000 1.163 160 R HN 0.276 nan 8.270 nan 0.000 0.450 161 E N 3.301 123.538 120.200 0.061 0.000 2.313 161 E HA 0.213 4.605 4.350 0.070 0.000 0.276 161 E C -0.737 175.919 176.600 0.094 0.000 1.031 161 E CA -0.440 56.031 56.400 0.118 0.000 0.857 161 E CB 0.716 30.540 29.700 0.206 0.000 1.040 161 E HN 0.451 nan 8.360 nan 0.000 0.408 162 R N 4.025 124.591 120.500 0.110 0.000 2.295 162 R HA 0.346 4.728 4.340 0.070 0.000 0.324 162 R C -0.523 175.789 176.300 0.020 0.000 0.968 162 R CA -0.633 55.494 56.100 0.045 0.000 0.837 162 R CB 1.059 31.378 30.300 0.032 0.000 1.133 162 R HN 0.509 nan 8.270 nan 0.000 0.450 163 L N 4.405 125.579 121.223 -0.082 0.000 2.426 163 L HA 0.262 4.644 4.340 0.070 0.000 0.271 163 L C 0.136 176.860 176.870 -0.244 0.000 1.169 163 L CA -0.188 54.532 54.840 -0.201 0.000 0.836 163 L CB 0.348 42.241 42.059 -0.277 0.000 1.112 163 L HN 0.382 nan 8.230 nan 0.000 0.465 164 L N 2.849 123.843 121.223 -0.382 0.000 2.375 164 L HA 0.385 4.767 4.340 0.070 0.000 0.268 164 L C 0.776 177.086 176.870 -0.933 0.000 1.058 164 L CA -0.424 54.135 54.840 -0.467 0.000 0.803 164 L CB 1.197 43.117 42.059 -0.232 0.000 1.212 164 L HN 0.789 nan 8.230 nan 0.000 0.451 165 N N 0.040 118.398 118.700 -0.570 0.000 2.028 165 N HA -0.022 4.760 4.740 0.070 0.000 0.230 165 N C 0.130 175.585 175.510 -0.091 0.000 1.354 165 N CA -0.404 52.372 53.050 -0.457 0.000 0.855 165 N CB 0.844 39.175 38.487 -0.261 0.000 1.111 165 N HN 0.459 nan 8.380 nan 0.000 0.480 166 K N 1.775 122.165 120.400 -0.016 0.000 2.416 166 K HA 0.168 4.530 4.320 0.070 0.000 0.283 166 K C -0.293 176.413 176.600 0.177 0.000 1.037 166 K CA -0.101 56.225 56.287 0.066 0.000 0.995 166 K CB 0.731 33.251 32.500 0.034 0.000 0.938 166 K HN 0.064 nan 8.250 nan 0.000 0.475 167 M N 5.826 125.497 119.600 0.119 0.000 2.105 167 M HA 0.175 4.697 4.480 0.070 0.000 0.350 167 M C -0.569 175.757 176.300 0.045 0.000 1.308 167 M CA -0.528 54.826 55.300 0.091 0.000 1.108 167 M CB 0.142 32.771 32.600 0.048 0.000 1.622 167 M HN 0.815 nan 8.290 nan 0.000 0.468 168 C N 1.005 120.325 119.300 0.034 0.000 3.321 168 C HA 1.035 5.537 4.460 0.070 0.000 0.329 168 C C 0.195 175.186 174.990 0.003 0.000 1.394 168 C CA 0.074 59.100 59.018 0.012 0.000 1.291 168 C CB 1.081 28.828 27.740 0.012 0.000 1.606 168 C HN 1.121 nan 8.230 nan 0.000 0.463 169 G N 0.608 109.407 108.800 -0.001 0.000 2.295 169 G HA2 0.413 4.415 3.960 0.070 0.000 0.195 169 G HA3 0.413 4.415 3.960 0.070 0.000 0.195 169 G C -0.790 174.124 174.900 0.023 0.000 1.269 169 G CA 0.054 45.161 45.100 0.012 0.000 1.170 169 G HN 1.639 nan 8.290 nan 0.000 0.511 170 T N 1.444 116.041 114.554 0.073 0.000 2.949 170 T HA 0.527 4.919 4.350 0.070 0.000 0.300 170 T C 1.677 176.482 174.700 0.175 0.000 0.988 170 T CA -0.209 61.962 62.100 0.119 0.000 0.993 170 T CB 1.596 70.549 68.868 0.142 0.000 0.984 170 T HN 0.637 nan 8.240 nan 0.000 0.442 171 L N 3.100 124.386 121.223 0.104 0.000 2.030 171 L HA -0.172 4.210 4.340 0.070 0.000 0.222 171 L C -0.637 176.299 176.870 0.110 0.000 1.082 171 L CA 2.059 56.946 54.840 0.078 0.000 0.785 171 L CB -1.219 40.868 42.059 0.047 0.000 0.895 171 L HN 0.474 nan 8.230 nan 0.000 0.439 172 P HA -0.171 nan 4.420 nan 0.000 0.219 172 P C 0.730 177.939 177.300 -0.150 0.000 1.146 172 P CA 1.482 64.542 63.100 -0.066 0.000 0.808 172 P CB -0.014 31.526 31.700 -0.266 0.000 0.779 173 Y N -2.601 117.784 120.300 0.142 0.000 2.449 173 Y HA 0.180 4.742 4.550 0.020 0.000 0.254 173 Y C 1.194 177.255 175.900 0.268 0.000 1.140 173 Y CA -0.324 57.894 58.100 0.196 0.000 1.272 173 Y CB -0.198 38.324 38.460 0.103 0.000 1.114 173 Y HN -0.262 nan 8.280 nan 0.000 0.525 174 V N 1.354 121.416 119.914 0.247 0.000 2.686 174 V HA 0.553 4.716 4.120 0.070 0.000 0.295 174 V C 0.405 176.307 176.094 -0.319 0.000 1.055 174 V CA -0.891 61.419 62.300 0.017 0.000 1.050 174 V CB 0.689 32.474 31.823 -0.063 0.000 0.984 174 V HN 0.244 nan 8.190 nan 0.000 0.482 175 A N 8.385 130.836 122.820 -0.614 0.000 2.407 175 A HA 0.485 4.847 4.320 0.070 0.000 0.248 175 A C -1.079 175.924 177.584 -0.967 0.000 1.082 175 A CA -0.822 50.434 52.037 -1.302 0.000 0.785 175 A CB 0.098 18.645 19.000 -0.755 0.000 1.020 175 A HN 0.776 nan 8.150 nan 0.000 0.489 176 P HA -0.227 nan 4.420 nan 0.000 0.218 176 P C 0.999 178.037 177.300 -0.435 0.000 1.148 176 P CA 1.617 64.314 63.100 -0.671 0.000 0.822 176 P CB 0.044 31.386 31.700 -0.596 0.000 0.784 177 E N 0.470 120.420 120.200 -0.417 0.000 2.204 177 E HA -0.140 4.252 4.350 0.070 0.000 0.195 177 E C 2.080 178.462 176.600 -0.363 0.000 0.990 177 E CA 0.833 57.064 56.400 -0.282 0.000 0.821 177 E CB -1.168 28.413 29.700 -0.198 0.000 0.750 177 E HN 0.248 nan 8.360 nan 0.000 0.477 178 L N 0.398 121.258 121.223 -0.605 0.000 2.191 178 L HA -0.066 4.316 4.340 0.070 0.000 0.212 178 L C 2.429 179.155 176.870 -0.240 0.000 1.103 178 L CA 1.076 55.539 54.840 -0.627 0.000 0.769 178 L CB -0.430 41.273 42.059 -0.594 0.000 0.908 178 L HN 0.212 nan 8.230 nan 0.000 0.438 179 L N -1.257 119.829 121.223 -0.228 0.000 2.585 179 L HA -0.002 4.381 4.340 0.070 0.000 0.226 179 L C 2.146 178.960 176.870 -0.093 0.000 1.113 179 L CA 0.238 54.994 54.840 -0.140 0.000 0.876 179 L CB -0.021 41.937 42.059 -0.168 0.000 1.072 179 L HN 0.175 nan 8.230 nan 0.000 0.468 180 K N -0.417 119.929 120.400 -0.090 0.000 2.436 180 K HA 0.168 4.531 4.320 0.070 0.000 0.198 180 K C 0.416 177.015 176.600 -0.003 0.000 1.174 180 K CA -0.184 56.075 56.287 -0.047 0.000 0.951 180 K CB 0.890 33.353 32.500 -0.061 0.000 1.040 180 K HN -0.005 nan 8.250 nan 0.000 0.536 181 R N 0.662 121.184 120.500 0.036 0.000 2.732 181 R HA 0.256 4.638 4.340 0.070 0.000 0.278 181 R C 0.494 176.876 176.300 0.137 0.000 0.976 181 R CA -0.520 55.633 56.100 0.088 0.000 0.963 181 R CB 1.145 31.521 30.300 0.126 0.000 1.150 181 R HN 0.062 nan 8.270 nan 0.000 0.478 182 R N 0.732 121.270 120.500 0.062 0.000 2.073 182 R HA -0.002 4.380 4.340 0.070 0.000 0.229 182 R C -0.209 176.049 176.300 -0.071 0.000 1.120 182 R CA 1.365 57.475 56.100 0.016 0.000 0.967 182 R CB 0.512 30.799 30.300 -0.023 0.000 0.862 182 R HN 0.573 nan 8.270 nan 0.000 0.436 183 E N -0.892 119.242 120.200 -0.110 0.000 2.277 183 E HA 0.357 4.749 4.350 0.070 0.000 0.266 183 E C -1.414 175.042 176.600 -0.240 0.000 0.901 183 E CA -0.811 55.375 56.400 -0.358 0.000 0.782 183 E CB 1.962 31.500 29.700 -0.270 0.000 1.228 183 E HN 0.041 nan 8.360 nan 0.000 0.424 184 F N -2.163 117.716 119.950 -0.118 0.000 2.703 184 F HA 0.355 4.930 4.527 0.080 0.000 0.308 184 F C -0.641 175.073 175.800 -0.144 0.000 1.126 184 F CA -1.212 56.718 58.000 -0.117 0.000 0.959 184 F CB 0.551 39.513 39.000 -0.065 0.000 1.297 184 F HN 0.304 nan 8.300 nan 0.000 0.441 185 H N 1.275 120.449 119.070 0.174 0.000 2.732 185 H HA 0.419 5.016 4.556 0.069 0.000 0.351 185 H C 0.776 176.136 175.328 0.054 0.000 1.090 185 H CA 0.738 56.821 56.048 0.059 0.000 1.431 185 H CB 1.900 31.672 29.762 0.016 0.000 1.447 185 H HN 0.952 nan 8.280 nan 0.000 0.582 186 A N 3.756 126.567 122.820 -0.015 0.000 1.873 186 A HA -0.145 4.217 4.320 0.070 0.000 0.215 186 A C 2.162 179.543 177.584 -0.337 0.000 1.186 186 A CA 1.361 53.274 52.037 -0.207 0.000 0.616 186 A CB -0.298 18.386 19.000 -0.528 0.000 0.823 186 A HN 0.823 nan 8.150 nan 0.000 0.442 187 E N -0.384 119.464 120.200 -0.586 0.000 2.070 187 E HA -0.173 4.219 4.350 0.070 0.000 0.197 187 E C -0.610 175.948 176.600 -0.069 0.000 1.004 187 E CA 1.674 57.772 56.400 -0.504 0.000 0.805 187 E CB -0.961 28.423 29.700 -0.527 0.000 0.744 187 E HN 0.474 nan 8.360 nan 0.000 0.451 188 P HA -0.117 nan 4.420 nan 0.000 0.220 188 P C 1.264 178.646 177.300 0.136 0.000 1.148 188 P CA 0.839 63.995 63.100 0.093 0.000 0.803 188 P CB 0.140 31.894 31.700 0.089 0.000 0.782 189 V N 0.232 120.188 119.914 0.070 0.000 2.358 189 V HA -0.206 3.956 4.120 0.070 0.000 0.246 189 V C 1.930 178.120 176.094 0.160 0.000 1.047 189 V CA 2.008 64.341 62.300 0.055 0.000 1.035 189 V CB -1.052 30.746 31.823 -0.043 0.000 0.658 189 V HN 0.115 nan 8.190 nan 0.000 0.452 190 D N -0.078 120.421 120.400 0.165 0.000 2.178 190 D HA -0.096 4.587 4.640 0.070 0.000 0.202 190 D C 2.182 178.608 176.300 0.211 0.000 0.974 190 D CA 0.981 55.102 54.000 0.202 0.000 0.841 190 D CB -0.079 40.887 40.800 0.277 0.000 0.953 190 D HN 0.300 nan 8.370 nan 0.000 0.478 191 V N 0.983 121.036 119.914 0.233 0.000 2.343 191 V HA -0.198 3.964 4.120 0.070 0.000 0.247 191 V C 2.184 178.436 176.094 0.264 0.000 1.051 191 V CA 1.252 63.685 62.300 0.221 0.000 1.036 191 V CB -0.395 31.554 31.823 0.209 0.000 0.654 191 V HN 0.396 nan 8.190 nan 0.000 0.451 192 W N 1.001 122.372 121.300 0.119 0.000 2.354 192 W HA -0.207 4.478 4.660 0.041 0.000 0.315 192 W C 2.560 179.165 176.519 0.143 0.000 1.206 192 W CA 2.117 59.539 57.345 0.129 0.000 1.290 192 W CB -0.585 28.934 29.460 0.099 0.000 1.152 192 W HN 0.321 nan 8.180 nan 0.000 0.489 193 S N 0.456 116.423 115.700 0.446 0.000 2.374 193 S HA -0.241 4.271 4.470 0.070 0.000 0.227 193 S C 1.861 176.598 174.600 0.228 0.000 1.037 193 S CA 1.809 60.222 58.200 0.355 0.000 1.024 193 S CB -0.975 62.384 63.200 0.264 0.000 0.861 193 S HN 0.341 nan 8.310 nan 0.000 0.456 194 C N 1.324 120.737 119.300 0.188 0.000 2.422 194 C HA -0.001 4.501 4.460 0.070 0.000 0.279 194 C C 2.883 178.033 174.990 0.266 0.000 1.305 194 C CA 0.425 59.570 59.018 0.213 0.000 1.757 194 C CB -1.791 26.059 27.740 0.183 0.000 1.962 194 C HN 0.740 nan 8.230 nan 0.000 0.499 195 G N 0.649 109.523 108.800 0.124 0.000 2.402 195 G HA2 -0.115 3.887 3.960 0.070 0.000 0.216 195 G HA3 -0.115 3.887 3.960 0.070 0.000 0.216 195 G C 1.388 176.195 174.900 -0.154 0.000 1.162 195 G CA 0.621 45.694 45.100 -0.046 0.000 0.777 195 G HN 0.395 nan 8.290 nan 0.000 0.539 196 I N 0.972 121.449 120.570 -0.154 0.000 2.315 196 I HA -0.079 4.133 4.170 0.070 0.000 0.248 196 I C 2.909 178.989 176.117 -0.062 0.000 1.117 196 I CA 0.632 61.810 61.300 -0.202 0.000 1.404 196 I CB -1.036 36.870 38.000 -0.157 0.000 1.071 196 I HN 0.024 nan 8.210 nan 0.000 0.419 197 V N 0.916 120.903 119.914 0.122 0.000 2.343 197 V HA -0.246 3.916 4.120 0.070 0.000 0.247 197 V C 2.534 178.668 176.094 0.067 0.000 1.051 197 V CA 1.312 63.704 62.300 0.154 0.000 1.036 197 V CB -0.622 31.302 31.823 0.168 0.000 0.654 197 V HN 0.309 nan 8.190 nan 0.000 0.451 198 L N 0.077 121.329 121.223 0.048 0.000 2.046 198 L HA -0.137 4.245 4.340 0.070 0.000 0.208 198 L C 2.444 179.209 176.870 -0.174 0.000 1.077 198 L CA 2.441 57.238 54.840 -0.072 0.000 0.747 198 L CB -1.100 40.787 42.059 -0.287 0.000 0.896 198 L HN 0.349 nan 8.230 nan 0.000 0.432 199 T N -0.006 114.416 114.554 -0.219 0.000 2.684 199 T HA -0.178 4.214 4.350 0.070 0.000 0.267 199 T C 1.922 176.449 174.700 -0.290 0.000 1.036 199 T CA 1.458 63.376 62.100 -0.304 0.000 1.148 199 T CB -0.598 68.015 68.868 -0.425 0.000 0.863 199 T HN 0.532 nan 8.240 nan 0.000 0.436 200 A N 1.582 124.268 122.820 -0.223 0.000 1.902 200 A HA -0.069 4.293 4.320 0.070 0.000 0.217 200 A C 2.364 179.871 177.584 -0.129 0.000 1.181 200 A CA 1.591 53.523 52.037 -0.174 0.000 0.623 200 A CB -0.705 18.253 19.000 -0.070 0.000 0.818 200 A HN 0.461 nan 8.150 nan 0.000 0.443 201 M N -0.812 118.744 119.600 -0.075 0.000 2.213 201 M HA -0.067 4.455 4.480 0.070 0.000 0.263 201 M C 1.750 178.014 176.300 -0.061 0.000 1.062 201 M CA 1.254 56.536 55.300 -0.029 0.000 1.105 201 M CB -0.397 32.240 32.600 0.061 0.000 1.385 201 M HN 0.353 nan 8.290 nan 0.000 0.417 202 L N -1.298 119.853 121.223 -0.120 0.000 2.477 202 L HA 0.110 4.492 4.340 0.070 0.000 0.220 202 L C 2.067 178.841 176.870 -0.161 0.000 1.106 202 L CA 0.202 54.959 54.840 -0.139 0.000 0.851 202 L CB -0.243 41.694 42.059 -0.203 0.000 0.994 202 L HN 0.213 nan 8.230 nan 0.000 0.462 203 A N -1.137 121.563 122.820 -0.200 0.000 2.427 203 A HA 0.453 4.816 4.320 0.070 0.000 0.225 203 A C 1.560 179.023 177.584 -0.203 0.000 1.257 203 A CA 0.570 52.472 52.037 -0.224 0.000 0.985 203 A CB 0.394 19.194 19.000 -0.334 0.000 1.136 203 A HN 0.320 nan 8.150 nan 0.000 0.538 204 G N 0.495 109.183 108.800 -0.187 0.000 2.179 204 G HA2 -0.224 3.778 3.960 0.070 0.000 0.257 204 G HA3 -0.224 3.778 3.960 0.070 0.000 0.257 204 G C -0.166 174.622 174.900 -0.186 0.000 1.010 204 G CA 0.930 45.927 45.100 -0.172 0.000 0.736 204 G HN 1.380 nan 8.290 nan 0.000 0.513 205 E N -1.171 118.889 120.200 -0.234 0.000 2.390 205 E HA 0.642 5.034 4.350 0.070 0.000 0.280 205 E C -0.649 175.744 176.600 -0.345 0.000 0.992 205 E CA -1.379 54.872 56.400 -0.249 0.000 0.790 205 E CB 0.950 30.500 29.700 -0.250 0.000 1.248 205 E HN 0.185 nan 8.360 nan 0.000 0.447 206 L N 2.877 123.900 121.223 -0.333 0.000 2.326 206 L HA 0.316 4.698 4.340 0.070 0.000 0.278 206 L C -1.192 175.337 176.870 -0.567 0.000 1.092 206 L CA -1.786 52.771 54.840 -0.473 0.000 0.810 206 L CB 0.946 42.758 42.059 -0.411 0.000 1.153 206 L HN 0.631 nan 8.230 nan 0.000 0.439 207 P HA -0.120 nan 4.420 nan 0.000 0.217 207 P C -0.676 176.368 177.300 -0.428 0.000 1.150 207 P CA 1.370 63.916 63.100 -0.923 0.000 0.832 207 P CB 0.134 30.908 31.700 -1.543 0.000 0.787 208 W N -2.549 118.704 121.300 -0.078 0.000 3.066 208 W HA 0.426 5.108 4.660 0.036 0.000 0.330 208 W C 0.147 176.636 176.519 -0.050 0.000 1.253 208 W CA -0.835 56.503 57.345 -0.012 0.000 1.187 208 W CB -0.444 29.071 29.460 0.092 0.000 1.434 208 W HN -0.432 nan 8.180 nan 0.000 0.572 209 D N 0.477 121.032 120.400 0.257 0.000 2.183 209 D HA -0.081 4.601 4.640 0.070 0.000 0.203 209 D C 0.304 176.708 176.300 0.174 0.000 0.969 209 D CA 1.525 55.609 54.000 0.140 0.000 0.842 209 D CB 0.377 41.233 40.800 0.095 0.000 0.957 209 D HN 0.543 nan 8.370 nan 0.000 0.484 210 Q N -1.302 118.644 119.800 0.243 0.000 2.666 210 Q HA 0.267 4.649 4.340 0.070 0.000 0.276 210 Q C -3.104 172.766 176.000 -0.216 0.000 0.952 210 Q CA -1.456 54.406 55.803 0.098 0.000 0.850 210 Q CB 1.877 30.610 28.738 -0.008 0.000 1.512 210 Q HN -0.232 nan 8.270 nan 0.000 0.395 211 P HA 0.031 nan 4.420 nan 0.000 0.225 211 P C -0.791 175.922 177.300 -0.978 0.000 1.813 211 P CA 0.254 62.533 63.100 -1.368 0.000 1.013 211 P CB -0.075 30.912 31.700 -1.188 0.000 1.961 212 S N -0.106 115.299 115.700 -0.492 0.000 2.536 212 S HA 0.341 4.853 4.470 0.070 0.000 0.298 212 S C 0.731 175.382 174.600 0.084 0.000 1.083 212 S CA -0.717 57.390 58.200 -0.155 0.000 0.995 212 S CB 1.549 64.688 63.200 -0.102 0.000 1.058 212 S HN -0.006 nan 8.310 nan 0.000 0.488 213 D N 1.744 122.206 120.400 0.103 0.000 2.263 213 D HA -0.101 4.581 4.640 0.070 0.000 0.208 213 D C 1.925 178.263 176.300 0.064 0.000 0.971 213 D CA 1.637 55.697 54.000 0.101 0.000 0.867 213 D CB -0.127 40.703 40.800 0.049 0.000 0.929 213 D HN 0.720 nan 8.370 nan 0.000 0.492 214 S N -0.528 115.198 115.700 0.044 0.000 2.461 214 S HA -0.084 4.428 4.470 0.070 0.000 0.228 214 S C 1.304 175.935 174.600 0.053 0.000 1.005 214 S CA -0.241 57.980 58.200 0.036 0.000 0.942 214 S CB -0.297 62.914 63.200 0.019 0.000 0.776 214 S HN 0.238 nan 8.310 nan 0.000 0.514 215 C N 3.031 122.374 119.300 0.071 0.000 2.442 215 C HA 0.434 4.936 4.460 0.070 0.000 0.362 215 C C 1.883 176.955 174.990 0.138 0.000 1.242 215 C CA -0.507 58.572 59.018 0.103 0.000 1.741 215 C CB -0.040 27.763 27.740 0.104 0.000 2.378 215 C HN 0.669 nan 8.230 nan 0.000 0.549 216 Q N 3.281 123.154 119.800 0.121 0.000 2.077 216 Q HA -0.184 4.198 4.340 0.070 0.000 0.206 216 Q C 1.735 177.839 176.000 0.174 0.000 0.989 216 Q CA 2.424 58.299 55.803 0.120 0.000 0.853 216 Q CB -0.026 28.772 28.738 0.099 0.000 0.907 216 Q HN 0.883 nan 8.270 nan 0.000 0.418 217 E N -1.081 119.263 120.200 0.240 0.000 2.085 217 E HA -0.184 4.208 4.350 0.070 0.000 0.194 217 E C 1.614 178.519 176.600 0.508 0.000 0.994 217 E CA 1.343 57.961 56.400 0.364 0.000 0.801 217 E CB -0.520 29.422 29.700 0.404 0.000 0.743 217 E HN 0.503 nan 8.360 nan 0.000 0.453 218 Y N 0.776 121.204 120.300 0.213 0.000 2.263 218 Y HA -0.111 4.490 4.550 0.084 0.000 0.292 218 Y C 2.244 178.160 175.900 0.026 0.000 1.130 218 Y CA 1.311 59.349 58.100 -0.103 0.000 1.179 218 Y CB -0.300 37.853 38.460 -0.512 0.000 0.998 218 Y HN -0.065 nan 8.280 nan 0.000 0.532 219 S N 0.233 115.917 115.700 -0.028 0.000 2.382 219 S HA -0.183 4.329 4.470 0.070 0.000 0.228 219 S C 1.550 176.109 174.600 -0.068 0.000 1.027 219 S CA 1.414 59.548 58.200 -0.109 0.000 0.991 219 S CB -0.352 62.840 63.200 -0.014 0.000 0.823 219 S HN 0.537 nan 8.310 nan 0.000 0.469 220 D N 0.419 120.854 120.400 0.059 0.000 2.117 220 D HA -0.124 4.558 4.640 0.070 0.000 0.197 220 D C 1.511 177.853 176.300 0.071 0.000 0.987 220 D CA 0.689 54.734 54.000 0.076 0.000 0.829 220 D CB -0.315 40.574 40.800 0.148 0.000 0.961 220 D HN 0.568 nan 8.370 nan 0.000 0.460 221 W N 2.087 123.361 121.300 -0.043 0.000 2.358 221 W HA -0.171 4.541 4.660 0.086 0.000 0.303 221 W C 1.555 177.917 176.519 -0.262 0.000 1.208 221 W CA 0.968 58.221 57.345 -0.152 0.000 1.274 221 W CB 0.028 29.525 29.460 0.062 0.000 1.138 221 W HN -0.042 nan 8.180 nan 0.000 0.515 222 K N 0.355 120.512 120.400 -0.405 0.000 2.280 222 K HA -0.160 4.202 4.320 0.070 0.000 0.202 222 K C 1.460 177.846 176.600 -0.357 0.000 1.047 222 K CA 1.434 57.431 56.287 -0.483 0.000 0.942 222 K CB -0.267 31.967 32.500 -0.443 0.000 0.739 222 K HN 0.269 nan 8.250 nan 0.000 0.457 223 E N 0.755 120.800 120.200 -0.259 0.000 2.465 223 E HA 0.022 4.414 4.350 0.070 0.000 0.191 223 E C -0.546 175.937 176.600 -0.195 0.000 1.053 223 E CA -0.052 56.242 56.400 -0.177 0.000 0.869 223 E CB 0.183 29.827 29.700 -0.094 0.000 0.977 223 E HN 0.116 nan 8.360 nan 0.000 0.483 224 K N 0.897 121.106 120.400 -0.319 0.000 3.071 224 K HA -0.206 4.156 4.320 0.070 0.000 0.265 224 K C -0.658 175.826 176.600 -0.194 0.000 1.060 224 K CA 0.557 56.650 56.287 -0.323 0.000 0.767 224 K CB -1.261 31.076 32.500 -0.271 0.000 1.241 224 K HN 0.099 nan 8.250 nan 0.000 0.486 225 K N 1.192 121.468 120.400 -0.207 0.000 2.502 225 K HA 0.029 4.391 4.320 0.070 0.000 0.244 225 K C 1.185 177.551 176.600 -0.391 0.000 1.249 225 K CA 0.353 56.387 56.287 -0.421 0.000 1.193 225 K CB 0.088 32.300 32.500 -0.479 0.000 1.674 225 K HN 0.275 nan 8.250 nan 0.000 0.302 226 T N -2.358 112.109 114.554 -0.146 0.000 3.160 226 T HA -0.117 4.275 4.350 0.070 0.000 0.257 226 T C 1.449 176.236 174.700 0.145 0.000 1.147 226 T CA 0.308 62.472 62.100 0.107 0.000 1.064 226 T CB -0.471 68.496 68.868 0.165 0.000 0.949 226 T HN 0.535 nan 8.240 nan 0.000 0.526 227 Y N 0.582 120.989 120.300 0.179 0.000 2.546 227 Y HA 0.558 5.152 4.550 0.074 0.000 0.287 227 Y C 0.500 176.478 175.900 0.129 0.000 1.158 227 Y CA -1.362 56.814 58.100 0.127 0.000 1.307 227 Y CB -0.734 37.775 38.460 0.081 0.000 1.036 227 Y HN 0.161 nan 8.280 nan 0.000 0.532 228 L N 1.052 122.268 121.223 -0.013 0.000 2.358 228 L HA 0.321 4.704 4.340 0.070 0.000 0.268 228 L C 0.093 176.988 176.870 0.041 0.000 1.032 228 L CA -1.057 53.818 54.840 0.059 0.000 0.805 228 L CB 0.645 42.700 42.059 -0.007 0.000 1.253 228 L HN 0.076 nan 8.230 nan 0.000 0.452 229 N N 2.066 120.736 118.700 -0.050 0.000 2.482 229 N HA 0.135 4.917 4.740 0.070 0.000 0.260 229 N C -1.771 173.459 175.510 -0.467 0.000 1.236 229 N CA -0.951 51.971 53.050 -0.212 0.000 0.938 229 N CB 1.044 39.428 38.487 -0.170 0.000 1.128 229 N HN 0.419 nan 8.380 nan 0.000 0.448 230 P HA 0.045 nan 4.420 nan 0.000 0.251 230 P C 0.659 177.610 177.300 -0.582 0.000 1.223 230 P CA 0.450 63.120 63.100 -0.717 0.000 0.796 230 P CB 0.067 31.259 31.700 -0.846 0.000 1.068 231 W N 3.062 124.293 121.300 -0.116 0.000 2.342 231 W HA -0.143 4.557 4.660 0.067 0.000 0.297 231 W C 2.226 178.721 176.519 -0.041 0.000 1.213 231 W CA 0.992 58.290 57.345 -0.077 0.000 1.251 231 W CB -1.008 28.465 29.460 0.022 0.000 1.136 231 W HN 0.052 nan 8.180 nan 0.000 0.526 232 K N 1.078 121.554 120.400 0.126 0.000 2.442 232 K HA -0.015 4.347 4.320 0.070 0.000 0.198 232 K C 1.357 177.975 176.600 0.030 0.000 1.042 232 K CA 1.156 57.502 56.287 0.098 0.000 0.958 232 K CB -0.334 32.226 32.500 0.101 0.000 0.766 232 K HN 0.149 nan 8.250 nan 0.000 0.474 233 K N 0.727 121.109 120.400 -0.030 0.000 2.393 233 K HA 0.210 4.572 4.320 0.070 0.000 0.193 233 K C 0.187 176.750 176.600 -0.061 0.000 1.026 233 K CA 0.093 56.344 56.287 -0.059 0.000 1.064 233 K CB 0.266 32.700 32.500 -0.110 0.000 0.833 233 K HN 0.164 nan 8.250 nan 0.000 0.521 234 I N 1.573 122.116 120.570 -0.044 0.000 2.359 234 I HA 0.069 4.281 4.170 0.070 0.000 0.294 234 I C 0.066 176.159 176.117 -0.041 0.000 0.987 234 I CA -0.885 60.374 61.300 -0.068 0.000 1.225 234 I CB 1.267 39.224 38.000 -0.072 0.000 1.366 234 I HN 0.004 nan 8.210 nan 0.000 0.466 235 D N 3.261 123.617 120.400 -0.073 0.000 2.378 235 D HA -0.036 4.646 4.640 0.070 0.000 0.238 235 D C 1.409 177.683 176.300 -0.042 0.000 1.180 235 D CA 0.299 54.275 54.000 -0.040 0.000 0.895 235 D CB 1.072 41.855 40.800 -0.028 0.000 1.192 235 D HN 0.617 nan 8.370 nan 0.000 0.438 236 S N 2.046 117.750 115.700 0.006 0.000 2.374 236 S HA -0.280 4.232 4.470 0.070 0.000 0.227 236 S C 2.021 176.630 174.600 0.014 0.000 1.037 236 S CA 1.106 59.322 58.200 0.026 0.000 1.024 236 S CB -0.799 62.426 63.200 0.042 0.000 0.861 236 S HN 0.569 nan 8.310 nan 0.000 0.456 237 A N 3.634 126.465 122.820 0.018 0.000 1.835 237 A HA 0.031 4.393 4.320 0.070 0.000 0.215 237 A C 0.591 178.109 177.584 -0.110 0.000 1.199 237 A CA 1.609 53.687 52.037 0.069 0.000 0.615 237 A CB -1.792 17.362 19.000 0.257 0.000 0.838 237 A HN 0.625 nan 8.150 nan 0.000 0.444 238 P HA -0.106 nan 4.420 nan 0.000 0.221 238 P C 1.569 178.606 177.300 -0.439 0.000 1.150 238 P CA 0.932 63.438 63.100 -0.990 0.000 0.800 238 P CB -0.119 30.593 31.700 -1.647 0.000 0.787 239 L N 0.385 121.477 121.223 -0.219 0.000 2.093 239 L HA -0.001 4.381 4.340 0.070 0.000 0.208 239 L C 2.490 179.411 176.870 0.085 0.000 1.085 239 L CA 1.759 56.571 54.840 -0.048 0.000 0.755 239 L CB -1.509 40.585 42.059 0.059 0.000 0.904 239 L HN -0.100 nan 8.230 nan 0.000 0.435 240 A N -0.785 122.093 122.820 0.097 0.000 1.972 240 A HA -0.178 4.184 4.320 0.070 0.000 0.219 240 A C 2.193 179.857 177.584 0.134 0.000 1.169 240 A CA 1.797 53.925 52.037 0.153 0.000 0.635 240 A CB -0.854 18.204 19.000 0.096 0.000 0.810 240 A HN 0.474 nan 8.150 nan 0.000 0.446 241 L N -0.323 120.939 121.223 0.066 0.000 2.044 241 L HA -0.013 4.369 4.340 0.070 0.000 0.205 241 L C 2.194 179.087 176.870 0.038 0.000 1.075 241 L CA 1.566 56.452 54.840 0.077 0.000 0.747 241 L CB -0.571 41.538 42.059 0.083 0.000 0.903 241 L HN 0.373 nan 8.230 nan 0.000 0.435 242 L N -1.024 120.168 121.223 -0.052 0.000 2.131 242 L HA -0.232 4.150 4.340 0.070 0.000 0.210 242 L C 2.617 179.522 176.870 0.057 0.000 1.092 242 L CA 0.978 55.762 54.840 -0.093 0.000 0.759 242 L CB -0.915 41.023 42.059 -0.202 0.000 0.903 242 L HN 0.417 nan 8.230 nan 0.000 0.435 243 H N 0.439 119.601 119.070 0.153 0.000 2.456 243 H HA -0.113 4.488 4.556 0.074 0.000 0.296 243 H C 2.067 177.451 175.328 0.093 0.000 1.079 243 H CA 1.237 57.370 56.048 0.141 0.000 1.322 243 H CB 0.241 29.985 29.762 -0.030 0.000 1.388 243 H HN 0.371 nan 8.280 nan 0.000 0.538 244 K N -0.232 120.283 120.400 0.191 0.000 2.262 244 K HA 0.071 4.433 4.320 0.070 0.000 0.200 244 K C 2.123 178.806 176.600 0.138 0.000 1.049 244 K CA 0.310 56.681 56.287 0.141 0.000 0.979 244 K CB 0.591 33.162 32.500 0.118 0.000 0.773 244 K HN 0.169 nan 8.250 nan 0.000 0.474 245 I N 0.909 121.546 120.570 0.111 0.000 2.339 245 I HA -0.126 4.086 4.170 0.070 0.000 0.245 245 I C 0.960 177.099 176.117 0.037 0.000 1.096 245 I CA 0.723 62.073 61.300 0.084 0.000 1.408 245 I CB 0.148 38.168 38.000 0.033 0.000 1.092 245 I HN 0.001 nan 8.210 nan 0.000 0.423 246 L N 2.519 123.708 121.223 -0.056 0.000 2.583 246 L HA 0.178 4.561 4.340 0.070 0.000 0.239 246 L C -0.604 176.494 176.870 0.380 0.000 1.347 246 L CA -0.271 54.425 54.840 -0.240 0.000 1.246 246 L CB -0.389 41.425 42.059 -0.408 0.000 1.496 246 L HN -0.036 nan 8.230 nan 0.000 0.413 247 V N 0.450 120.639 119.914 0.459 0.000 2.398 247 V HA 0.067 4.229 4.120 0.070 0.000 0.286 247 V C 1.258 177.675 176.094 0.539 0.000 1.026 247 V CA -0.393 62.159 62.300 0.420 0.000 0.868 247 V CB 2.019 33.991 31.823 0.249 0.000 0.982 247 V HN 0.525 nan 8.190 nan 0.000 0.443 248 E N 4.293 124.741 120.200 0.414 0.000 2.058 248 E HA -0.213 4.179 4.350 0.070 0.000 0.194 248 E C 1.158 177.843 176.600 0.142 0.000 0.997 248 E CA 1.182 57.750 56.400 0.279 0.000 0.801 248 E CB 0.052 29.876 29.700 0.208 0.000 0.746 248 E HN 0.792 nan 8.360 nan 0.000 0.450 249 N N 0.905 119.682 118.700 0.127 0.000 2.416 249 N HA 0.010 4.792 4.740 0.070 0.000 0.265 249 N C -1.749 173.827 175.510 0.109 0.000 1.195 249 N CA -1.158 51.945 53.050 0.089 0.000 0.943 249 N CB 1.021 39.550 38.487 0.070 0.000 1.115 249 N HN 0.048 nan 8.380 nan 0.000 0.481 250 P HA -0.104 nan 4.420 nan 0.000 0.220 250 P C 0.658 178.011 177.300 0.088 0.000 1.148 250 P CA 1.058 64.222 63.100 0.106 0.000 0.803 250 P CB 0.313 32.069 31.700 0.093 0.000 0.782 251 S N -0.202 115.542 115.700 0.075 0.000 2.461 251 S HA 0.097 4.610 4.470 0.070 0.000 0.228 251 S C 2.044 176.671 174.600 0.044 0.000 1.005 251 S CA 0.944 59.170 58.200 0.044 0.000 0.942 251 S CB -0.408 62.820 63.200 0.048 0.000 0.776 251 S HN 0.223 nan 8.310 nan 0.000 0.514 252 A N 1.017 123.875 122.820 0.064 0.000 2.169 252 A HA 0.251 4.613 4.320 0.070 0.000 0.210 252 A C 1.073 178.707 177.584 0.084 0.000 1.168 252 A CA -0.211 51.864 52.037 0.063 0.000 0.813 252 A CB -0.081 18.955 19.000 0.060 0.000 0.861 252 A HN 0.336 nan 8.150 nan 0.000 0.481 253 R N 0.468 121.036 120.500 0.113 0.000 2.623 253 R HA 0.230 4.612 4.340 0.070 0.000 0.271 253 R C -0.030 176.337 176.300 0.112 0.000 1.043 253 R CA -0.174 56.013 56.100 0.146 0.000 1.083 253 R CB 0.158 30.578 30.300 0.200 0.000 0.974 253 R HN 0.443 nan 8.270 nan 0.000 0.436 254 I N 3.318 123.958 120.570 0.116 0.000 2.752 254 I HA -0.047 4.165 4.170 0.070 0.000 0.287 254 I C 0.388 176.560 176.117 0.092 0.000 1.188 254 I CA 0.460 61.816 61.300 0.095 0.000 1.427 254 I CB 0.812 38.872 38.000 0.101 0.000 1.365 254 I HN 0.819 nan 8.210 nan 0.000 0.585 255 T N 4.281 118.875 114.554 0.067 0.000 2.912 255 T HA 0.375 4.767 4.350 0.070 0.000 0.280 255 T C 1.353 176.085 174.700 0.053 0.000 0.989 255 T CA -0.721 61.417 62.100 0.062 0.000 0.995 255 T CB 1.437 70.330 68.868 0.042 0.000 1.077 255 T HN 0.534 nan 8.240 nan 0.000 0.531 256 I N 0.844 121.447 120.570 0.055 0.000 2.226 256 I HA -0.044 4.168 4.170 0.070 0.000 0.245 256 I C -0.723 175.377 176.117 -0.028 0.000 1.100 256 I CA 0.872 62.180 61.300 0.013 0.000 1.374 256 I CB -1.391 36.622 38.000 0.022 0.000 1.057 256 I HN 0.504 nan 8.210 nan 0.000 0.413 257 P HA -0.165 nan 4.420 nan 0.000 0.217 257 P C 0.941 178.226 177.300 -0.025 0.000 1.148 257 P CA 1.494 64.588 63.100 -0.010 0.000 0.828 257 P CB -0.011 31.697 31.700 0.013 0.000 0.783 258 D N -1.514 118.880 120.400 -0.009 0.000 2.249 258 D HA 0.035 4.717 4.640 0.070 0.000 0.205 258 D C 1.950 178.239 176.300 -0.019 0.000 0.962 258 D CA 0.533 54.533 54.000 -0.000 0.000 0.860 258 D CB -0.328 40.487 40.800 0.025 0.000 0.955 258 D HN 0.196 nan 8.370 nan 0.000 0.505 259 I N 0.988 121.531 120.570 -0.046 0.000 2.286 259 I HA -0.224 3.989 4.170 0.070 0.000 0.248 259 I C 2.073 177.978 176.117 -0.354 0.000 1.115 259 I CA 1.044 62.296 61.300 -0.079 0.000 1.392 259 I CB -0.049 37.931 38.000 -0.033 0.000 1.065 259 I HN -0.119 nan 8.210 nan 0.000 0.418 260 K N 0.776 120.923 120.400 -0.421 0.000 2.442 260 K HA -0.125 4.237 4.320 0.070 0.000 0.198 260 K C 1.528 178.057 176.600 -0.119 0.000 1.042 260 K CA 0.895 56.882 56.287 -0.500 0.000 0.958 260 K CB 0.026 32.390 32.500 -0.227 0.000 0.766 260 K HN 0.342 nan 8.250 nan 0.000 0.474 261 K N 0.655 121.028 120.400 -0.045 0.000 2.358 261 K HA 0.011 4.373 4.320 0.070 0.000 0.197 261 K C -0.096 176.558 176.600 0.090 0.000 1.025 261 K CA -0.127 56.184 56.287 0.040 0.000 1.104 261 K CB 0.302 32.820 32.500 0.030 0.000 0.855 261 K HN 0.109 nan 8.250 nan 0.000 0.531 262 D N 1.205 121.675 120.400 0.116 0.000 2.443 262 D HA -0.046 4.636 4.640 0.070 0.000 0.239 262 D C 1.234 177.676 176.300 0.236 0.000 1.136 262 D CA 0.059 54.173 54.000 0.190 0.000 0.879 262 D CB 0.944 41.895 40.800 0.253 0.000 1.195 262 D HN -0.053 nan 8.370 nan 0.000 0.443 263 R N 2.873 123.497 120.500 0.206 0.000 2.080 263 R HA -0.186 4.196 4.340 0.070 0.000 0.236 263 R C 1.713 178.153 176.300 0.233 0.000 1.137 263 R CA 1.633 57.846 56.100 0.188 0.000 0.943 263 R CB -0.407 29.990 30.300 0.161 0.000 0.846 263 R HN 0.796 nan 8.270 nan 0.000 0.431 264 W N 0.321 121.696 121.300 0.126 0.000 2.381 264 W HA -0.238 4.465 4.660 0.072 0.000 0.301 264 W C 1.881 178.502 176.519 0.169 0.000 1.205 264 W CA 1.556 58.965 57.345 0.108 0.000 1.285 264 W CB -0.717 28.783 29.460 0.067 0.000 1.133 264 W HN 0.180 nan 8.180 nan 0.000 0.521 265 Y N 1.496 121.855 120.300 0.098 0.000 2.193 265 Y HA -0.276 4.315 4.550 0.068 0.000 0.285 265 Y C 1.862 177.767 175.900 0.008 0.000 1.166 265 Y CA 2.398 60.519 58.100 0.034 0.000 1.181 265 Y CB -0.541 38.071 38.460 0.253 0.000 0.976 265 Y HN -0.051 nan 8.280 nan 0.000 0.520 266 N N 0.413 119.187 118.700 0.123 0.000 2.270 266 N HA 0.005 4.787 4.740 0.070 0.000 0.198 266 N C -0.244 175.239 175.510 -0.046 0.000 1.117 266 N CA 0.101 53.172 53.050 0.036 0.000 0.845 266 N CB 0.175 38.722 38.487 0.101 0.000 0.980 266 N HN 0.244 nan 8.380 nan 0.000 0.486 267 K N 2.351 122.676 120.400 -0.125 0.000 2.297 267 K HA 0.220 4.582 4.320 0.070 0.000 0.286 267 K C -2.615 173.903 176.600 -0.136 0.000 1.053 267 K CA -1.483 54.739 56.287 -0.109 0.000 0.940 267 K CB 0.828 33.270 32.500 -0.096 0.000 1.019 267 K HN -0.199 nan 8.250 nan 0.000 0.475 268 P HA 0.019 nan 4.420 nan 0.000 0.271 268 P C -0.548 176.709 177.300 -0.073 0.000 1.233 268 P CA 0.216 63.275 63.100 -0.070 0.000 0.764 268 P CB 0.591 32.267 31.700 -0.041 0.000 0.825 269 L N 1.666 122.832 121.223 -0.094 0.000 2.753 269 L HA 0.268 4.650 4.340 0.070 0.000 0.238 269 L C 0.714 177.541 176.870 -0.072 0.000 1.028 269 L CA -0.016 54.777 54.840 -0.078 0.000 0.966 269 L CB -0.004 41.992 42.059 -0.105 0.000 1.681 269 L HN 0.128 nan 8.230 nan 0.000 0.511 270 K N 1.879 122.223 120.400 -0.094 0.000 2.213 270 K HA 0.288 4.650 4.320 0.070 0.000 0.270 270 K C -0.448 176.111 176.600 -0.069 0.000 1.002 270 K CA -0.350 55.883 56.287 -0.090 0.000 0.868 270 K CB 0.896 33.319 32.500 -0.128 0.000 1.093 270 K HN -0.252 nan 8.250 nan 0.000 0.454 271 K N 2.194 122.560 120.400 -0.057 0.000 2.202 271 K HA 0.238 4.600 4.320 0.070 0.000 0.264 271 K C 0.502 177.074 176.600 -0.047 0.000 1.010 271 K CA -0.262 55.998 56.287 -0.045 0.000 0.940 271 K CB 0.984 33.463 32.500 -0.035 0.000 0.983 271 K HN 0.916 nan 8.250 nan 0.000 0.475 272 G N 0.391 109.168 108.800 -0.038 0.000 2.664 272 G HA2 0.312 4.314 3.960 0.070 0.000 0.242 272 G HA3 0.312 4.314 3.960 0.070 0.000 0.242 272 G C 0.119 174.999 174.900 -0.033 0.000 1.225 272 G CA -0.082 44.996 45.100 -0.035 0.000 0.849 272 G HN 0.676 nan 8.290 nan 0.000 0.581 273 A N 0.000 122.802 122.820 -0.030 0.000 2.254 273 A HA 0.000 4.362 4.320 0.070 0.000 0.244 273 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 273 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 273 A HN 0.000 nan 8.150 nan 0.000 0.486