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 1pum_1_A DATA FIRST_RESID 1 DATA SEQUENCE YERLSLRTVQ QTTGAEYFSF ITLLRDFVSS GSFSNQIPLL RQSTIPVSEG DATA SEQUENCE QRFVLVELTN AGGDSITAAI DVTNLYVVAY RAGDQSYFLK DAPXGAETQD DATA SEQUENCE FAGTTRSSLP FNGSYPDLER YAGHRDQIPL GIDQLIASVT ALRFPGGSTR DATA SEQUENCE TQARSILILI QMISEAARFN PILWRARQYI NSGASFLPDV YMLELETSWG DATA SEQUENCE QQSTQVQHST DGVFNNPIAL ALSPGSVVTL TNVRDVIASL AIMLFVCGEX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX 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XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.843 175.900 -0.095 0.000 1.272 1 Y CA 0.000 58.086 58.100 -0.023 0.000 1.940 1 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 2 E N 2.120 122.283 120.200 -0.061 0.000 2.413 2 E HA 0.126 4.476 4.350 0.000 0.000 0.263 2 E C -0.749 175.743 176.600 -0.181 0.000 1.015 2 E CA 0.045 56.277 56.400 -0.279 0.000 0.916 2 E CB 0.899 30.021 29.700 -0.963 0.000 0.947 2 E HN 0.549 nan 8.360 nan 0.000 0.440 3 R N 4.114 124.555 120.500 -0.097 0.000 2.451 3 R HA 0.287 4.627 4.340 0.000 0.000 0.307 3 R C -1.252 175.045 176.300 -0.005 0.000 0.965 3 R CA -0.741 55.344 56.100 -0.025 0.000 0.865 3 R CB 0.426 30.743 30.300 0.029 0.000 1.174 3 R HN 0.187 nan 8.270 nan 0.000 0.455 4 L N 2.838 124.078 121.223 0.028 0.000 2.317 4 L HA 0.508 4.848 4.340 0.000 0.000 0.281 4 L C -0.209 176.798 176.870 0.228 0.000 1.024 4 L CA -0.209 54.703 54.840 0.121 0.000 0.810 4 L CB 1.914 44.028 42.059 0.092 0.000 1.240 4 L HN 0.689 nan 8.230 nan 0.000 0.427 5 S N 2.575 118.392 115.700 0.194 0.000 2.542 5 S HA 0.885 5.355 4.470 0.000 0.000 0.293 5 S C -1.070 173.501 174.600 -0.047 0.000 1.089 5 S CA -0.791 57.458 58.200 0.082 0.000 0.961 5 S CB 2.091 65.313 63.200 0.037 0.000 1.062 5 S HN 0.448 nan 8.310 nan 0.000 0.483 6 L N 1.734 122.797 121.223 -0.266 0.000 2.406 6 L HA 0.566 4.906 4.340 0.000 0.000 0.272 6 L C -0.555 176.183 176.870 -0.220 0.000 0.980 6 L CA -0.496 54.107 54.840 -0.395 0.000 0.831 6 L CB 1.782 43.218 42.059 -1.038 0.000 1.253 6 L HN 0.818 nan 8.230 nan 0.000 0.406 7 R N 2.563 122.990 120.500 -0.122 0.000 2.267 7 R HA 0.313 4.653 4.340 0.000 0.000 0.319 7 R C -0.507 175.748 176.300 -0.075 0.000 1.067 7 R CA -0.181 55.874 56.100 -0.075 0.000 0.936 7 R CB 0.994 31.272 30.300 -0.037 0.000 1.006 7 R HN 0.668 nan 8.270 nan 0.000 0.452 8 T N 4.044 118.556 114.554 -0.070 0.000 2.853 8 T HA 0.425 4.776 4.350 0.000 0.000 0.317 8 T C -0.488 174.192 174.700 -0.033 0.000 1.059 8 T CA -0.546 61.520 62.100 -0.056 0.000 0.954 8 T CB 0.123 68.949 68.868 -0.070 0.000 0.994 8 T HN 0.453 nan 8.240 nan 0.000 0.479 9 V N 3.095 122.996 119.914 -0.021 0.000 3.202 9 V HA 0.593 4.713 4.120 0.000 0.000 0.306 9 V C 0.506 176.596 176.094 -0.006 0.000 1.283 9 V CA -0.967 61.326 62.300 -0.012 0.000 1.065 9 V CB 1.855 33.673 31.823 -0.008 0.000 1.079 9 V HN 0.494 nan 8.190 nan 0.000 0.448 10 Q N -0.382 119.417 119.800 -0.002 0.000 2.515 10 Q HA 0.130 4.470 4.340 0.000 0.000 0.214 10 Q C 1.199 177.200 176.000 0.003 0.000 0.971 10 Q CA 1.190 56.994 55.803 0.001 0.000 0.952 10 Q CB -0.025 28.714 28.738 0.003 0.000 0.999 10 Q HN 0.816 nan 8.270 nan 0.000 0.524 11 Q N -1.865 117.937 119.800 0.002 0.000 2.245 11 Q HA 0.154 4.494 4.340 0.000 0.000 0.236 11 Q C -0.284 175.721 176.000 0.008 0.000 0.842 11 Q CA 0.144 55.950 55.803 0.004 0.000 0.945 11 Q CB 1.090 29.830 28.738 0.004 0.000 1.122 11 Q HN 0.094 nan 8.270 nan 0.000 0.506 12 T N 1.776 116.335 114.554 0.008 0.000 2.934 12 T HA 0.150 4.500 4.350 0.000 0.000 0.306 12 T C 0.439 175.156 174.700 0.029 0.000 1.042 12 T CA 0.490 62.602 62.100 0.019 0.000 1.145 12 T CB 0.465 69.342 68.868 0.014 0.000 0.982 12 T HN 0.352 nan 8.240 nan 0.000 0.544 13 T N 0.211 114.792 114.554 0.045 0.000 2.927 13 T HA 0.544 4.894 4.350 0.000 0.000 0.281 13 T C 1.756 176.506 174.700 0.085 0.000 0.998 13 T CA -0.462 61.664 62.100 0.043 0.000 1.019 13 T CB 1.494 70.381 68.868 0.031 0.000 1.061 13 T HN 0.484 nan 8.240 nan 0.000 0.518 14 G N 0.372 109.208 108.800 0.061 0.000 2.440 14 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 14 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 14 G C 1.734 176.734 174.900 0.168 0.000 1.154 14 G CA 0.821 45.984 45.100 0.106 0.000 0.767 14 G HN 1.105 nan 8.290 nan 0.000 0.552 15 A N 1.013 123.878 122.820 0.074 0.000 1.883 15 A HA -0.070 4.250 4.320 0.000 0.000 0.217 15 A C 2.171 179.866 177.584 0.184 0.000 1.186 15 A CA 2.023 54.107 52.037 0.079 0.000 0.624 15 A CB -0.464 18.539 19.000 0.004 0.000 0.822 15 A HN 0.485 nan 8.150 nan 0.000 0.444 16 E N -1.668 118.625 120.200 0.156 0.000 2.085 16 E HA -0.240 4.110 4.350 0.000 0.000 0.194 16 E C 1.918 178.658 176.600 0.233 0.000 0.994 16 E CA 1.602 58.099 56.400 0.161 0.000 0.801 16 E CB -0.375 29.390 29.700 0.109 0.000 0.743 16 E HN 0.816 nan 8.360 nan 0.000 0.453 17 Y N 0.701 121.087 120.300 0.143 0.000 2.145 17 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 17 Y C 2.035 178.096 175.900 0.268 0.000 1.145 17 Y CA 1.504 59.718 58.100 0.190 0.000 1.148 17 Y CB -0.490 38.059 38.460 0.149 0.000 0.981 17 Y HN 0.035 nan 8.280 nan 0.000 0.507 18 F N 0.180 120.133 119.950 0.006 0.000 2.069 18 F HA -0.229 4.298 4.527 -0.000 0.000 0.298 18 F C 2.833 178.577 175.800 -0.093 0.000 1.113 18 F CA 2.143 60.071 58.000 -0.119 0.000 1.214 18 F CB -1.095 37.871 39.000 -0.055 0.000 0.978 18 F HN 0.141 nan 8.300 nan 0.000 0.474 19 S N -0.120 115.717 115.700 0.228 0.000 2.365 19 S HA -0.304 4.166 4.470 0.000 0.000 0.225 19 S C 2.070 176.677 174.600 0.012 0.000 1.039 19 S CA 1.708 59.988 58.200 0.135 0.000 1.033 19 S CB -1.037 62.268 63.200 0.175 0.000 0.887 19 S HN 0.513 nan 8.310 nan 0.000 0.447 20 F N 2.286 122.168 119.950 -0.112 0.000 2.095 20 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 20 F C 1.879 177.547 175.800 -0.220 0.000 1.104 20 F CA 1.525 59.445 58.000 -0.133 0.000 1.232 20 F CB -0.447 38.495 39.000 -0.097 0.000 0.987 20 F HN 0.203 nan 8.300 nan 0.000 0.475 21 I N 0.193 120.454 120.570 -0.515 0.000 2.315 21 I HA -0.241 3.929 4.170 0.000 0.000 0.248 21 I C 2.335 178.147 176.117 -0.508 0.000 1.117 21 I CA 1.600 62.521 61.300 -0.633 0.000 1.404 21 I CB -1.987 35.659 38.000 -0.591 0.000 1.071 21 I HN 0.200 nan 8.210 nan 0.000 0.419 22 T N 1.796 116.047 114.554 -0.504 0.000 2.720 22 T HA -0.128 4.222 4.350 0.000 0.000 0.268 22 T C 2.151 176.714 174.700 -0.228 0.000 1.037 22 T CA 1.189 63.058 62.100 -0.385 0.000 1.144 22 T CB -0.315 68.322 68.868 -0.385 0.000 0.864 22 T HN 0.240 nan 8.240 nan 0.000 0.444 23 L N 0.351 121.451 121.223 -0.206 0.000 2.083 23 L HA -0.058 4.282 4.340 0.000 0.000 0.209 23 L C 2.446 179.235 176.870 -0.135 0.000 1.083 23 L CA 0.705 55.473 54.840 -0.120 0.000 0.752 23 L CB -0.556 41.454 42.059 -0.081 0.000 0.899 23 L HN 0.232 nan 8.230 nan 0.000 0.433 24 L N 0.037 121.084 121.223 -0.294 0.000 2.046 24 L HA -0.197 4.143 4.340 0.000 0.000 0.208 24 L C 2.699 179.502 176.870 -0.112 0.000 1.077 24 L CA 1.723 56.416 54.840 -0.246 0.000 0.747 24 L CB -0.512 41.282 42.059 -0.443 0.000 0.896 24 L HN 0.077 nan 8.230 nan 0.000 0.432 25 R N -0.432 119.973 120.500 -0.158 0.000 2.073 25 R HA -0.154 4.186 4.340 0.000 0.000 0.234 25 R C 1.978 178.235 176.300 -0.071 0.000 1.134 25 R CA 1.548 57.581 56.100 -0.112 0.000 0.952 25 R CB -0.553 29.668 30.300 -0.133 0.000 0.850 25 R HN 0.431 nan 8.270 nan 0.000 0.433 26 D N 0.285 120.651 120.400 -0.056 0.000 2.103 26 D HA -0.219 4.421 4.640 0.000 0.000 0.190 26 D C 1.581 177.871 176.300 -0.017 0.000 0.997 26 D CA 1.264 55.248 54.000 -0.027 0.000 0.833 26 D CB -0.431 40.369 40.800 0.001 0.000 0.961 26 D HN 0.083 nan 8.370 nan 0.000 0.447 27 F N 1.396 121.302 119.950 -0.074 0.000 2.095 27 F HA -0.220 4.307 4.527 0.000 0.000 0.298 27 F C 2.154 177.921 175.800 -0.055 0.000 1.104 27 F CA 1.524 59.492 58.000 -0.054 0.000 1.232 27 F CB -0.145 38.826 39.000 -0.048 0.000 0.987 27 F HN -0.061 nan 8.300 nan 0.000 0.475 28 V N -1.942 117.980 119.914 0.013 0.000 3.380 28 V HA 0.103 4.223 4.120 0.000 0.000 0.268 28 V C 0.817 176.824 176.094 -0.146 0.000 1.168 28 V CA 0.437 62.698 62.300 -0.065 0.000 1.156 28 V CB -1.428 30.418 31.823 0.038 0.000 0.785 28 V HN 0.189 nan 8.190 nan 0.000 0.487 29 S N 2.059 117.661 115.700 -0.164 0.000 2.488 29 S HA 0.201 4.671 4.470 0.000 0.000 0.278 29 S C 1.483 175.967 174.600 -0.193 0.000 1.259 29 S CA 0.524 58.618 58.200 -0.176 0.000 1.061 29 S CB 1.256 64.357 63.200 -0.165 0.000 0.910 29 S HN 0.900 nan 8.310 nan 0.000 0.491 30 S N 3.248 118.848 115.700 -0.166 0.000 2.428 30 S HA 0.110 4.580 4.470 0.000 0.000 0.230 30 S C 1.620 176.165 174.600 -0.092 0.000 1.014 30 S CA 0.827 58.953 58.200 -0.124 0.000 0.957 30 S CB -0.347 62.822 63.200 -0.050 0.000 0.784 30 S HN 1.344 nan 8.310 nan 0.000 0.499 31 G N 0.048 108.783 108.800 -0.108 0.000 2.259 31 G HA2 -0.199 3.761 3.960 0.000 0.000 0.217 31 G HA3 -0.199 3.761 3.960 0.000 0.000 0.217 31 G C 0.252 175.224 174.900 0.121 0.000 1.001 31 G CA 0.079 45.188 45.100 0.015 0.000 0.627 31 G HN 0.670 nan 8.290 nan 0.000 0.501 32 S N 0.201 115.917 115.700 0.027 0.000 2.652 32 S HA 0.873 5.343 4.470 0.000 0.000 0.270 32 S C -0.594 173.979 174.600 -0.044 0.000 1.243 32 S CA -0.047 58.243 58.200 0.151 0.000 0.999 32 S CB 1.014 64.312 63.200 0.163 0.000 0.973 32 S HN 0.370 nan 8.310 nan 0.000 0.544 33 F N 0.091 120.033 119.950 -0.012 0.000 2.664 33 F HA 0.623 5.151 4.527 0.000 0.000 0.317 33 F C 0.169 175.924 175.800 -0.075 0.000 1.108 33 F CA -0.874 57.102 58.000 -0.040 0.000 0.957 33 F CB 1.801 40.789 39.000 -0.020 0.000 1.365 33 F HN 0.453 nan 8.300 nan 0.000 0.475 34 S N 0.588 116.354 115.700 0.111 0.000 2.672 34 S HA 0.427 4.897 4.470 0.000 0.000 0.291 34 S C -0.754 173.884 174.600 0.063 0.000 1.145 34 S CA -0.637 57.573 58.200 0.016 0.000 1.013 34 S CB 0.134 63.269 63.200 -0.109 0.000 1.017 34 S HN 0.729 nan 8.310 nan 0.000 0.487 35 N N 3.652 122.388 118.700 0.060 0.000 2.710 35 N HA -0.207 4.533 4.740 0.000 0.000 0.249 35 N C 0.097 175.658 175.510 0.086 0.000 1.059 35 N CA 1.243 54.331 53.050 0.063 0.000 0.720 35 N CB -1.037 37.492 38.487 0.069 0.000 0.983 35 N HN 0.818 nan 8.380 nan 0.000 0.544 36 Q N -3.351 116.522 119.800 0.120 0.000 2.385 36 Q HA -0.192 4.148 4.340 0.000 0.000 0.215 36 Q C -0.659 175.540 176.000 0.331 0.000 0.671 36 Q CA 1.091 56.988 55.803 0.156 0.000 1.335 36 Q CB -1.146 27.628 28.738 0.059 0.000 1.425 36 Q HN 0.646 nan 8.270 nan 0.000 0.781 37 I N 1.440 122.174 120.570 0.274 0.000 2.354 37 I HA 0.333 4.503 4.170 0.000 0.000 0.292 37 I C -2.172 173.945 176.117 0.002 0.000 0.989 37 I CA -2.351 59.047 61.300 0.165 0.000 1.188 37 I CB 1.457 39.499 38.000 0.070 0.000 1.342 37 I HN -0.251 nan 8.210 nan 0.000 0.457 38 P HA 0.077 nan 4.420 nan 0.000 0.265 38 P C -0.954 176.142 177.300 -0.338 0.000 1.187 38 P CA 0.294 63.029 63.100 -0.609 0.000 0.766 38 P CB 0.481 31.921 31.700 -0.433 0.000 0.820 39 L N 2.670 123.686 121.223 -0.344 0.000 2.342 39 L HA 0.436 4.776 4.340 0.000 0.000 0.271 39 L C 0.309 177.136 176.870 -0.072 0.000 1.008 39 L CA -0.985 53.752 54.840 -0.172 0.000 0.818 39 L CB 1.149 43.113 42.059 -0.158 0.000 1.296 39 L HN 0.196 nan 8.230 nan 0.000 0.427 40 L N 1.447 122.676 121.223 0.010 0.000 2.456 40 L HA 0.391 4.731 4.340 0.000 0.000 0.257 40 L C 0.574 177.484 176.870 0.067 0.000 1.162 40 L CA -0.602 54.251 54.840 0.021 0.000 0.808 40 L CB 0.561 42.653 42.059 0.055 0.000 1.136 40 L HN 0.546 nan 8.230 nan 0.000 0.466 41 R N 0.556 121.038 120.500 -0.029 0.000 2.811 41 R HA 0.030 4.370 4.340 0.000 0.000 0.265 41 R C -0.282 175.924 176.300 -0.157 0.000 1.026 41 R CA -0.041 56.000 56.100 -0.098 0.000 1.142 41 R CB 0.178 30.395 30.300 -0.139 0.000 1.027 41 R HN 0.504 nan 8.270 nan 0.000 0.465 42 Q N 0.325 119.888 119.800 -0.395 0.000 2.364 42 Q HA -0.006 4.334 4.340 0.000 0.000 0.267 42 Q C 0.677 176.513 176.000 -0.273 0.000 0.999 42 Q CA 0.227 55.702 55.803 -0.546 0.000 0.886 42 Q CB 0.893 29.149 28.738 -0.803 0.000 1.243 42 Q HN 0.698 nan 8.270 nan 0.000 0.415 43 S N -0.220 115.364 115.700 -0.193 0.000 2.894 43 S HA -0.071 4.399 4.470 0.000 0.000 0.231 43 S C 1.158 175.681 174.600 -0.129 0.000 0.971 43 S CA 0.625 58.746 58.200 -0.132 0.000 1.005 43 S CB -0.538 62.611 63.200 -0.086 0.000 0.799 43 S HN 0.761 nan 8.310 nan 0.000 0.527 44 T N -1.245 113.212 114.554 -0.163 0.000 3.086 44 T HA 0.367 4.717 4.350 0.000 0.000 0.250 44 T C 0.567 175.196 174.700 -0.118 0.000 1.074 44 T CA -0.478 61.543 62.100 -0.131 0.000 0.988 44 T CB -0.569 68.212 68.868 -0.146 0.000 0.988 44 T HN 0.467 nan 8.240 nan 0.000 0.530 45 I N 4.276 124.766 120.570 -0.133 0.000 2.618 45 I HA 0.187 4.357 4.170 0.000 0.000 0.284 45 I C -1.816 174.238 176.117 -0.104 0.000 1.146 45 I CA -2.012 59.216 61.300 -0.121 0.000 1.425 45 I CB 0.533 38.448 38.000 -0.141 0.000 1.383 45 I HN 0.099 nan 8.210 nan 0.000 0.562 46 P HA 0.014 nan 4.420 nan 0.000 0.275 46 P C 0.911 178.173 177.300 -0.063 0.000 1.227 46 P CA -0.318 62.748 63.100 -0.057 0.000 0.781 46 P CB 1.308 32.985 31.700 -0.038 0.000 0.906 47 V N 0.948 120.840 119.914 -0.037 0.000 2.568 47 V HA -0.233 3.887 4.120 0.000 0.000 0.253 47 V C 1.966 178.092 176.094 0.053 0.000 1.072 47 V CA 2.312 64.605 62.300 -0.012 0.000 1.084 47 V CB -2.189 29.684 31.823 0.084 0.000 0.676 47 V HN 0.609 nan 8.190 nan 0.000 0.469 48 S N -0.835 114.889 115.700 0.041 0.000 2.481 48 S HA -0.019 4.451 4.470 0.000 0.000 0.231 48 S C 1.045 175.671 174.600 0.042 0.000 0.996 48 S CA 0.327 58.561 58.200 0.056 0.000 0.942 48 S CB -0.613 62.603 63.200 0.026 0.000 0.768 48 S HN 0.714 nan 8.310 nan 0.000 0.520 49 E N 1.800 122.006 120.200 0.010 0.000 2.568 49 E HA 0.030 4.380 4.350 0.000 0.000 0.262 49 E C 1.160 177.789 176.600 0.049 0.000 0.961 49 E CA 0.456 56.857 56.400 0.001 0.000 0.945 49 E CB 0.686 30.365 29.700 -0.036 0.000 0.924 49 E HN 0.404 nan 8.360 nan 0.000 0.467 50 G N 3.330 112.133 108.800 0.005 0.000 2.776 50 G HA2 -0.170 3.790 3.960 0.000 0.000 0.209 50 G HA3 -0.170 3.790 3.960 0.000 0.000 0.209 50 G C 0.877 175.808 174.900 0.051 0.000 1.145 50 G CA 0.241 45.303 45.100 -0.063 0.000 0.791 50 G HN 0.487 nan 8.290 nan 0.000 0.530 51 Q N -1.106 118.789 119.800 0.159 0.000 2.084 51 Q HA 0.218 4.558 4.340 0.000 0.000 0.230 51 Q C 1.726 177.843 176.000 0.195 0.000 0.806 51 Q CA -0.424 55.546 55.803 0.279 0.000 1.083 51 Q CB 0.776 29.642 28.738 0.214 0.000 1.208 51 Q HN 0.254 nan 8.270 nan 0.000 0.462 52 R N -0.035 120.505 120.500 0.067 0.000 2.235 52 R HA 0.039 4.379 4.340 0.000 0.000 0.213 52 R C -0.502 175.410 176.300 -0.647 0.000 1.059 52 R CA 1.136 57.029 56.100 -0.346 0.000 0.997 52 R CB 0.355 30.312 30.300 -0.572 0.000 0.884 52 R HN -0.069 nan 8.270 nan 0.000 0.462 53 F N -1.480 118.456 119.950 -0.023 0.000 2.588 53 F HA 0.462 4.989 4.527 0.000 0.000 0.314 53 F C -0.665 175.026 175.800 -0.182 0.000 1.069 53 F CA -1.331 56.518 58.000 -0.252 0.000 0.931 53 F CB 1.998 40.569 39.000 -0.715 0.000 1.260 53 F HN -0.437 nan 8.300 nan 0.000 0.465 54 V N 3.302 123.246 119.914 0.049 0.000 2.555 54 V HA 0.503 4.623 4.120 0.000 0.000 0.302 54 V C -0.871 175.176 176.094 -0.078 0.000 1.038 54 V CA -0.779 61.457 62.300 -0.108 0.000 0.887 54 V CB 1.833 33.594 31.823 -0.103 0.000 0.991 54 V HN 0.403 nan 8.190 nan 0.000 0.434 55 L N 4.576 125.750 121.223 -0.082 0.000 2.282 55 L HA 0.562 4.902 4.340 0.000 0.000 0.288 55 L C -0.117 176.781 176.870 0.046 0.000 1.033 55 L CA -0.151 54.688 54.840 -0.000 0.000 0.807 55 L CB 1.637 43.721 42.059 0.043 0.000 1.209 55 L HN 0.448 nan 8.230 nan 0.000 0.423 56 V N 3.573 123.547 119.914 0.101 0.000 2.357 56 V HA 0.391 4.511 4.120 0.000 0.000 0.284 56 V C -0.012 176.166 176.094 0.141 0.000 1.018 56 V CA -0.727 61.678 62.300 0.176 0.000 0.841 56 V CB 1.645 33.607 31.823 0.232 0.000 0.991 56 V HN 0.749 nan 8.190 nan 0.000 0.437 57 E N 5.623 125.894 120.200 0.118 0.000 2.145 57 E HA 0.564 4.915 4.350 0.000 0.000 0.270 57 E C -1.465 175.125 176.600 -0.017 0.000 0.906 57 E CA -0.576 55.853 56.400 0.049 0.000 0.761 57 E CB 1.243 30.969 29.700 0.044 0.000 1.116 57 E HN 0.606 nan 8.360 nan 0.000 0.408 58 L N 3.652 124.850 121.223 -0.041 0.000 2.322 58 L HA 0.503 4.843 4.340 0.000 0.000 0.281 58 L C -0.365 176.462 176.870 -0.071 0.000 1.014 58 L CA -0.752 54.035 54.840 -0.089 0.000 0.815 58 L CB 2.007 44.013 42.059 -0.089 0.000 1.247 58 L HN 0.534 nan 8.230 nan 0.000 0.421 59 T N 2.013 116.524 114.554 -0.072 0.000 2.841 59 T HA 0.295 4.645 4.350 0.000 0.000 0.285 59 T C -0.275 174.398 174.700 -0.044 0.000 0.991 59 T CA -0.777 61.293 62.100 -0.051 0.000 0.966 59 T CB 1.434 70.280 68.868 -0.037 0.000 0.962 59 T HN 0.719 nan 8.240 nan 0.000 0.438 60 N N 1.403 120.084 118.700 -0.032 0.000 2.448 60 N HA 0.510 5.250 4.740 0.000 0.000 0.274 60 N C 1.573 177.079 175.510 -0.007 0.000 1.239 60 N CA -0.875 52.162 53.050 -0.020 0.000 0.982 60 N CB 1.070 39.550 38.487 -0.012 0.000 1.199 60 N HN 0.452 nan 8.380 nan 0.000 0.576 61 A N -0.048 122.770 122.820 -0.002 0.000 1.978 61 A HA -0.069 4.251 4.320 0.000 0.000 0.220 61 A C 2.038 179.629 177.584 0.012 0.000 1.170 61 A CA 1.755 53.794 52.037 0.003 0.000 0.636 61 A CB -1.464 17.538 19.000 0.004 0.000 0.810 61 A HN 0.847 nan 8.150 nan 0.000 0.448 62 G N -2.039 106.774 108.800 0.022 0.000 2.776 62 G HA2 0.311 4.271 3.960 0.000 0.000 0.209 62 G HA3 0.311 4.271 3.960 0.000 0.000 0.209 62 G C 1.224 176.150 174.900 0.044 0.000 1.145 62 G CA 0.675 45.798 45.100 0.038 0.000 0.791 62 G HN 1.690 nan 8.290 nan 0.000 0.530 63 G N -0.238 108.578 108.800 0.027 0.000 2.176 63 G HA2 -0.241 3.719 3.960 0.000 0.000 0.253 63 G HA3 -0.241 3.719 3.960 0.000 0.000 0.253 63 G C -0.047 174.864 174.900 0.018 0.000 0.979 63 G CA 0.116 45.230 45.100 0.022 0.000 0.641 63 G HN 0.441 nan 8.290 nan 0.000 0.530 64 D N 0.880 121.291 120.400 0.019 0.000 2.382 64 D HA 0.579 5.219 4.640 0.000 0.000 0.245 64 D C 0.268 176.529 176.300 -0.065 0.000 1.120 64 D CA 0.722 54.704 54.000 -0.030 0.000 0.890 64 D CB 1.447 42.234 40.800 -0.022 0.000 1.201 64 D HN 0.142 nan 8.370 nan 0.000 0.433 65 S N 0.292 115.931 115.700 -0.102 0.000 2.540 65 S HA 0.729 5.199 4.470 0.000 0.000 0.275 65 S C -0.319 174.219 174.600 -0.104 0.000 1.123 65 S CA -0.781 57.369 58.200 -0.084 0.000 0.907 65 S CB 1.311 64.479 63.200 -0.054 0.000 1.081 65 S HN 0.444 nan 8.310 nan 0.000 0.476 66 I N -1.021 119.502 120.570 -0.078 0.000 2.994 66 I HA 0.805 4.975 4.170 0.000 0.000 0.306 66 I C -0.999 175.101 176.117 -0.029 0.000 1.195 66 I CA -0.600 60.664 61.300 -0.059 0.000 1.001 66 I CB 2.564 40.533 38.000 -0.052 0.000 1.244 66 I HN 0.394 nan 8.210 nan 0.000 0.437 67 T N 3.096 117.634 114.554 -0.026 0.000 2.881 67 T HA 0.747 5.097 4.350 0.000 0.000 0.291 67 T C -0.399 174.362 174.700 0.102 0.000 0.990 67 T CA -0.490 61.633 62.100 0.039 0.000 0.976 67 T CB 1.538 70.453 68.868 0.078 0.000 0.970 67 T HN 0.873 nan 8.240 nan 0.000 0.438 68 A N 2.497 125.400 122.820 0.138 0.000 2.306 68 A HA 0.851 5.171 4.320 0.000 0.000 0.314 68 A C 0.169 177.851 177.584 0.163 0.000 1.164 68 A CA -0.782 51.352 52.037 0.161 0.000 0.822 68 A CB 0.562 19.622 19.000 0.100 0.000 1.130 68 A HN 0.998 nan 8.150 nan 0.000 0.496 69 A N 2.594 125.488 122.820 0.123 0.000 2.260 69 A HA 0.653 4.973 4.320 0.000 0.000 0.314 69 A C -0.411 177.159 177.584 -0.024 0.000 1.257 69 A CA -0.307 51.686 52.037 -0.075 0.000 0.871 69 A CB -0.037 18.717 19.000 -0.410 0.000 1.166 69 A HN 0.720 nan 8.150 nan 0.000 0.522 70 I N 2.352 122.948 120.570 0.044 0.000 2.362 70 I HA 0.167 4.337 4.170 0.000 0.000 0.289 70 I C -0.354 175.908 176.117 0.241 0.000 0.994 70 I CA -0.677 60.697 61.300 0.123 0.000 1.158 70 I CB 1.702 39.750 38.000 0.080 0.000 1.315 70 I HN 0.602 nan 8.210 nan 0.000 0.451 71 D N 5.856 126.423 120.400 0.278 0.000 2.363 71 D HA -0.010 4.630 4.640 0.000 0.000 0.263 71 D C 0.952 177.284 176.300 0.054 0.000 1.258 71 D CA 0.332 54.465 54.000 0.222 0.000 0.907 71 D CB 1.623 42.533 40.800 0.184 0.000 1.107 71 D HN 0.288 nan 8.370 nan 0.000 0.495 72 V N 3.901 123.814 119.914 -0.002 0.000 2.828 72 V HA -0.228 3.892 4.120 0.000 0.000 0.260 72 V C 2.285 178.359 176.094 -0.034 0.000 1.101 72 V CA 2.503 64.810 62.300 0.012 0.000 1.123 72 V CB -0.430 31.414 31.823 0.035 0.000 0.704 72 V HN 0.807 nan 8.190 nan 0.000 0.493 73 T N -2.386 112.121 114.554 -0.079 0.000 3.081 73 T HA -0.006 4.344 4.350 0.000 0.000 0.255 73 T C 1.003 175.661 174.700 -0.070 0.000 1.113 73 T CA 1.013 63.063 62.100 -0.083 0.000 1.082 73 T CB -0.368 68.428 68.868 -0.119 0.000 0.939 73 T HN 0.829 nan 8.240 nan 0.000 0.506 74 N N -0.127 118.514 118.700 -0.099 0.000 1.938 74 N HA 0.185 4.925 4.740 0.000 0.000 0.225 74 N C 0.386 175.860 175.510 -0.060 0.000 1.400 74 N CA -0.196 52.779 53.050 -0.124 0.000 0.772 74 N CB 0.228 38.307 38.487 -0.680 0.000 1.124 74 N HN 0.188 nan 8.380 nan 0.000 0.513 75 L N 0.483 121.695 121.223 -0.018 0.000 4.496 75 L HA -0.227 4.113 4.340 0.000 0.000 0.419 75 L C -0.792 176.170 176.870 0.152 0.000 1.139 75 L CA 0.547 55.396 54.840 0.016 0.000 0.975 75 L CB -1.644 40.349 42.059 -0.111 0.000 2.099 75 L HN 0.281 nan 8.230 nan 0.000 0.818 76 Y N -0.176 120.140 120.300 0.026 0.000 2.326 76 Y HA 0.360 4.910 4.550 0.000 0.000 0.333 76 Y C 0.808 176.729 175.900 0.035 0.000 1.240 76 Y CA -0.927 57.184 58.100 0.018 0.000 1.365 76 Y CB 0.671 39.165 38.460 0.056 0.000 1.289 76 Y HN -0.292 nan 8.280 nan 0.000 0.548 77 V N 4.269 124.285 119.914 0.170 0.000 2.406 77 V HA 0.102 4.222 4.120 0.000 0.000 0.272 77 V C 0.806 176.971 176.094 0.118 0.000 1.043 77 V CA -0.161 62.205 62.300 0.110 0.000 0.915 77 V CB 0.962 32.823 31.823 0.063 0.000 0.988 77 V HN 0.752 nan 8.190 nan 0.000 0.466 78 V N 2.273 122.238 119.914 0.084 0.000 3.431 78 V HA 0.796 4.917 4.120 0.000 0.000 0.253 78 V C 0.552 176.621 176.094 -0.041 0.000 1.184 78 V CA 0.775 63.113 62.300 0.063 0.000 1.104 78 V CB 0.011 31.875 31.823 0.068 0.000 0.799 78 V HN 1.001 nan 8.190 nan 0.000 0.462 79 A N 0.028 122.792 122.820 -0.094 0.000 2.544 79 A HA 0.766 5.086 4.320 0.000 0.000 0.291 79 A C -1.557 176.048 177.584 0.035 0.000 1.055 79 A CA -0.224 51.686 52.037 -0.211 0.000 0.651 79 A CB 0.830 19.267 19.000 -0.938 0.000 1.296 79 A HN 1.330 nan 8.150 nan 0.000 0.431 80 Y N -0.475 119.728 120.300 -0.163 0.000 2.562 80 Y HA 0.897 5.447 4.550 0.000 0.000 0.345 80 Y C -0.602 175.016 175.900 -0.471 0.000 1.045 80 Y CA -1.176 56.801 58.100 -0.204 0.000 1.028 80 Y CB 1.342 39.722 38.460 -0.133 0.000 1.297 80 Y HN 0.795 nan 8.280 nan 0.000 0.463 81 R N 2.670 122.726 120.500 -0.739 0.000 2.494 81 R HA 0.866 5.206 4.340 0.000 0.000 0.305 81 R C -1.873 174.245 176.300 -0.303 0.000 0.959 81 R CA -0.587 54.984 56.100 -0.881 0.000 0.864 81 R CB 1.414 30.797 30.300 -1.529 0.000 1.159 81 R HN 1.151 nan 8.270 nan 0.000 0.446 82 A N 2.813 125.521 122.820 -0.187 0.000 2.414 82 A HA 0.597 4.917 4.320 0.000 0.000 0.286 82 A C 0.403 177.930 177.584 -0.094 0.000 1.073 82 A CA 0.084 52.078 52.037 -0.073 0.000 0.727 82 A CB 0.996 20.036 19.000 0.066 0.000 1.215 82 A HN 1.081 nan 8.150 nan 0.000 0.430 83 G N 2.883 111.614 108.800 -0.114 0.000 2.591 83 G HA2 -0.284 3.676 3.960 0.000 0.000 0.298 83 G HA3 -0.284 3.676 3.960 0.000 0.000 0.298 83 G C 0.280 175.132 174.900 -0.079 0.000 1.195 83 G CA 1.251 46.304 45.100 -0.078 0.000 0.989 83 G HN 1.728 nan 8.290 nan 0.000 0.551 84 D N 0.714 121.079 120.400 -0.060 0.000 2.427 84 D HA 0.334 4.974 4.640 0.000 0.000 0.224 84 D C 0.670 176.907 176.300 -0.105 0.000 1.157 84 D CA 0.311 54.273 54.000 -0.064 0.000 0.828 84 D CB 0.295 41.074 40.800 -0.035 0.000 0.974 84 D HN 0.493 nan 8.370 nan 0.000 0.498 85 Q N 0.170 119.879 119.800 -0.152 0.000 2.351 85 Q HA 0.618 4.958 4.340 0.000 0.000 0.273 85 Q C -0.551 175.199 176.000 -0.417 0.000 1.077 85 Q CA -0.713 54.921 55.803 -0.282 0.000 0.843 85 Q CB 2.260 30.841 28.738 -0.263 0.000 1.367 85 Q HN 0.241 nan 8.270 nan 0.000 0.449 86 S N 0.177 115.514 115.700 -0.606 0.000 2.540 86 S HA 0.756 5.226 4.470 0.000 0.000 0.275 86 S C -1.532 172.625 174.600 -0.738 0.000 1.123 86 S CA -0.656 57.195 58.200 -0.583 0.000 0.907 86 S CB 0.880 63.964 63.200 -0.193 0.000 1.081 86 S HN 0.429 nan 8.310 nan 0.000 0.476 87 Y N 0.931 120.852 120.300 -0.632 0.000 2.391 87 Y HA 0.710 5.260 4.550 0.000 0.000 0.341 87 Y C -0.935 174.730 175.900 -0.392 0.000 0.965 87 Y CA -1.316 56.545 58.100 -0.399 0.000 1.067 87 Y CB 1.295 39.425 38.460 -0.550 0.000 1.199 87 Y HN 0.677 nan 8.280 nan 0.000 0.450 88 F N 2.886 122.811 119.950 -0.042 0.000 2.458 88 F HA 0.543 5.070 4.527 0.000 0.000 0.336 88 F C -0.497 175.267 175.800 -0.060 0.000 1.114 88 F CA -1.074 56.909 58.000 -0.027 0.000 0.987 88 F CB 1.111 40.082 39.000 -0.048 0.000 1.130 88 F HN 0.213 nan 8.300 nan 0.000 0.458 89 L N 2.833 124.106 121.223 0.084 0.000 2.439 89 L HA 0.192 4.532 4.340 0.000 0.000 0.269 89 L C 0.585 177.468 176.870 0.022 0.000 1.179 89 L CA -0.091 54.742 54.840 -0.011 0.000 0.828 89 L CB 0.218 42.320 42.059 0.071 0.000 1.106 89 L HN 0.526 nan 8.230 nan 0.000 0.467 90 K N 1.991 122.362 120.400 -0.048 0.000 2.469 90 K HA -0.060 4.260 4.320 0.000 0.000 0.274 90 K C -0.192 176.440 176.600 0.053 0.000 0.983 90 K CA 0.222 56.507 56.287 -0.003 0.000 0.974 90 K CB 0.157 32.648 32.500 -0.015 0.000 0.913 90 K HN 0.695 nan 8.250 nan 0.000 0.493 91 D N -0.221 120.216 120.400 0.063 0.000 2.907 91 D HA -0.181 4.459 4.640 0.000 0.000 0.226 91 D C -0.426 175.947 176.300 0.122 0.000 1.141 91 D CA 1.110 55.162 54.000 0.086 0.000 0.779 91 D CB -1.363 39.490 40.800 0.089 0.000 1.095 91 D HN 0.640 nan 8.370 nan 0.000 0.430 92 A N 0.128 123.027 122.820 0.132 0.000 2.296 92 A HA 0.580 4.900 4.320 0.000 0.000 0.264 92 A C -1.670 176.013 177.584 0.165 0.000 1.097 92 A CA -0.705 51.439 52.037 0.179 0.000 0.811 92 A CB 0.229 19.367 19.000 0.229 0.000 1.072 92 A HN -0.049 nan 8.150 nan 0.000 0.495 96 A N 0.984 123.864 122.820 0.101 0.000 1.933 96 A HA 0.072 4.392 4.320 0.000 0.000 0.218 96 A C 1.798 179.405 177.584 0.038 0.000 1.175 96 A CA 2.158 54.293 52.037 0.162 0.000 0.628 96 A CB -0.280 18.852 19.000 0.220 0.000 0.814 96 A HN 0.404 nan 8.150 nan 0.000 0.444 97 E N -0.638 119.441 120.200 -0.201 0.000 2.204 97 E HA -0.134 4.216 4.350 0.000 0.000 0.194 97 E C 1.798 178.272 176.600 -0.210 0.000 0.989 97 E CA 1.415 57.488 56.400 -0.546 0.000 0.824 97 E CB -0.074 29.144 29.700 -0.804 0.000 0.756 97 E HN 0.775 nan 8.360 nan 0.000 0.477 98 T N -1.986 112.512 114.554 -0.094 0.000 3.129 98 T HA 0.050 4.400 4.350 0.000 0.000 0.251 98 T C 1.221 175.940 174.700 0.031 0.000 1.117 98 T CA 0.081 62.161 62.100 -0.033 0.000 1.034 98 T CB 0.304 69.157 68.868 -0.024 0.000 0.968 98 T HN 0.021 nan 8.240 nan 0.000 0.526 99 Q N 0.134 119.977 119.800 0.072 0.000 2.471 99 Q HA 0.238 4.578 4.340 0.000 0.000 0.259 99 Q C -0.217 175.862 176.000 0.132 0.000 0.850 99 Q CA 0.071 55.965 55.803 0.151 0.000 0.981 99 Q CB 0.355 29.272 28.738 0.298 0.000 1.180 99 Q HN 0.501 nan 8.270 nan 0.000 0.571 100 D N 1.777 122.172 120.400 -0.008 0.000 2.308 100 D HA 0.178 4.818 4.640 0.000 0.000 0.251 100 D C -0.233 175.989 176.300 -0.131 0.000 1.127 100 D CA -0.218 53.584 54.000 -0.330 0.000 0.876 100 D CB 0.554 40.983 40.800 -0.619 0.000 1.176 100 D HN -0.057 nan 8.370 nan 0.000 0.446 101 F N -0.461 119.538 119.950 0.082 0.000 2.738 101 F HA -0.231 4.296 4.527 0.000 0.000 0.232 101 F C 0.749 176.586 175.800 0.062 0.000 1.025 101 F CA -0.249 57.782 58.000 0.052 0.000 0.895 101 F CB -2.158 36.840 39.000 -0.004 0.000 0.839 101 F HN 0.281 nan 8.300 nan 0.000 0.850 102 A N 0.775 123.697 122.820 0.169 0.000 2.425 102 A HA 0.584 4.905 4.320 0.000 0.000 0.249 102 A C 1.469 179.108 177.584 0.091 0.000 1.084 102 A CA 0.417 52.516 52.037 0.104 0.000 0.781 102 A CB 0.411 19.450 19.000 0.065 0.000 1.019 102 A HN 2.226 nan 8.150 nan 0.000 0.490 103 G N 0.910 109.744 108.800 0.057 0.000 2.175 103 G HA2 -0.098 3.862 3.960 0.000 0.000 0.244 103 G HA3 -0.098 3.862 3.960 0.000 0.000 0.244 103 G C 0.406 175.321 174.900 0.025 0.000 0.982 103 G CA 0.961 46.083 45.100 0.036 0.000 0.641 103 G HN 2.150 nan 8.290 nan 0.000 0.527 104 T N -1.916 112.657 114.554 0.032 0.000 2.942 104 T HA 0.683 5.033 4.350 0.000 0.000 0.289 104 T C 0.068 174.746 174.700 -0.037 0.000 1.044 104 T CA 0.224 62.316 62.100 -0.012 0.000 1.023 104 T CB 2.091 70.940 68.868 -0.032 0.000 1.123 104 T HN 0.340 nan 8.240 nan 0.000 0.512 105 T N 2.744 117.248 114.554 -0.083 0.000 2.814 105 T HA 0.345 4.695 4.350 0.000 0.000 0.297 105 T C 0.236 174.844 174.700 -0.153 0.000 0.956 105 T CA -0.352 61.685 62.100 -0.104 0.000 1.123 105 T CB 0.056 68.856 68.868 -0.112 0.000 0.902 105 T HN 0.470 nan 8.240 nan 0.000 0.528 106 R N 2.205 122.635 120.500 -0.118 0.000 2.346 106 R HA 0.625 4.965 4.340 0.000 0.000 0.311 106 R C -0.354 175.857 176.300 -0.148 0.000 0.983 106 R CA -0.572 55.467 56.100 -0.101 0.000 0.880 106 R CB 1.327 31.573 30.300 -0.091 0.000 1.100 106 R HN 0.583 nan 8.270 nan 0.000 0.453 107 S N 0.427 116.026 115.700 -0.168 0.000 2.634 107 S HA 0.489 4.959 4.470 0.000 0.000 0.296 107 S C -0.832 173.769 174.600 0.001 0.000 1.104 107 S CA -0.978 57.145 58.200 -0.128 0.000 0.920 107 S CB 2.192 65.267 63.200 -0.208 0.000 1.111 107 S HN 0.434 nan 8.310 nan 0.000 0.493 108 S N 1.965 117.661 115.700 -0.006 0.000 2.498 108 S HA 0.459 4.929 4.470 0.000 0.000 0.317 108 S C -0.463 174.090 174.600 -0.078 0.000 1.090 108 S CA -0.786 57.411 58.200 -0.005 0.000 1.089 108 S CB 0.381 63.560 63.200 -0.036 0.000 0.997 108 S HN 0.419 nan 8.310 nan 0.000 0.470 109 L N 4.928 126.044 121.223 -0.178 0.000 2.452 109 L HA 0.278 4.618 4.340 0.000 0.000 0.267 109 L C -1.103 175.436 176.870 -0.550 0.000 1.188 109 L CA -1.717 52.818 54.840 -0.507 0.000 0.821 109 L CB -0.392 41.060 42.059 -1.012 0.000 1.102 109 L HN 0.416 nan 8.230 nan 0.000 0.470 110 P HA 0.022 nan 4.420 nan 0.000 0.253 110 P C -0.526 176.589 177.300 -0.309 0.000 1.260 110 P CA 0.458 63.357 63.100 -0.335 0.000 0.800 110 P CB -0.047 31.539 31.700 -0.190 0.000 1.162 111 F N -0.591 119.205 119.950 -0.257 0.000 2.588 111 F HA 0.618 5.145 4.527 0.000 0.000 0.314 111 F C -0.094 175.667 175.800 -0.064 0.000 1.069 111 F CA -1.780 56.115 58.000 -0.176 0.000 0.931 111 F CB 0.487 39.290 39.000 -0.330 0.000 1.260 111 F HN -0.304 nan 8.300 nan 0.000 0.465 112 N N -0.144 118.699 118.700 0.237 0.000 2.448 112 N HA 0.458 5.199 4.740 0.000 0.000 0.274 112 N C 0.629 176.245 175.510 0.177 0.000 1.239 112 N CA -0.561 52.582 53.050 0.155 0.000 0.982 112 N CB 0.544 39.085 38.487 0.089 0.000 1.199 112 N HN 0.957 nan 8.380 nan 0.000 0.576 113 G N -1.588 107.233 108.800 0.035 0.000 3.124 113 G HA2 0.035 3.995 3.960 0.000 0.000 0.212 113 G HA3 0.035 3.995 3.960 0.000 0.000 0.212 113 G C 0.045 174.772 174.900 -0.289 0.000 1.181 113 G CA 0.065 45.103 45.100 -0.103 0.000 0.803 113 G HN 0.785 nan 8.290 nan 0.000 0.529 114 S N -0.921 114.664 115.700 -0.192 0.000 2.584 114 S HA 0.286 4.756 4.470 0.000 0.000 0.273 114 S C 1.004 175.510 174.600 -0.156 0.000 1.311 114 S CA -0.655 57.410 58.200 -0.225 0.000 1.034 114 S CB 1.031 64.184 63.200 -0.078 0.000 0.939 114 S HN 0.180 nan 8.310 nan 0.000 0.513 115 Y N 2.645 122.903 120.300 -0.071 0.000 2.128 115 Y HA 0.002 4.552 4.550 0.000 0.000 0.284 115 Y C -0.319 175.540 175.900 -0.067 0.000 1.154 115 Y CA 1.418 59.473 58.100 -0.075 0.000 1.149 115 Y CB -2.035 36.383 38.460 -0.071 0.000 0.976 115 Y HN 0.605 nan 8.280 nan 0.000 0.505 116 P HA -0.150 nan 4.420 nan 0.000 0.218 116 P C 0.941 178.276 177.300 0.058 0.000 1.149 116 P CA 2.116 65.245 63.100 0.049 0.000 0.817 116 P CB 0.129 31.852 31.700 0.039 0.000 0.785 117 D N -1.222 119.228 120.400 0.084 0.000 2.194 117 D HA -0.084 4.556 4.640 0.000 0.000 0.204 117 D C 1.889 178.301 176.300 0.186 0.000 0.964 117 D CA 0.391 54.488 54.000 0.161 0.000 0.846 117 D CB -0.508 40.401 40.800 0.182 0.000 0.962 117 D HN -0.152 nan 8.370 nan 0.000 0.490 118 L N 1.047 122.295 121.223 0.042 0.000 2.027 118 L HA -0.004 4.336 4.340 0.000 0.000 0.206 118 L C 1.917 178.763 176.870 -0.041 0.000 1.074 118 L CA 1.656 56.420 54.840 -0.127 0.000 0.745 118 L CB -0.756 41.218 42.059 -0.141 0.000 0.898 118 L HN 0.117 nan 8.230 nan 0.000 0.433 119 E N -1.074 119.133 120.200 0.013 0.000 2.268 119 E HA -0.227 4.123 4.350 0.000 0.000 0.195 119 E C 2.145 178.754 176.600 0.014 0.000 0.995 119 E CA 0.391 56.793 56.400 0.003 0.000 0.836 119 E CB -0.117 29.553 29.700 -0.050 0.000 0.763 119 E HN 0.373 nan 8.360 nan 0.000 0.491 120 R N 0.266 120.779 120.500 0.020 0.000 2.127 120 R HA -0.182 4.158 4.340 0.000 0.000 0.238 120 R C 1.187 177.341 176.300 -0.243 0.000 1.134 120 R CA 1.460 57.501 56.100 -0.098 0.000 0.975 120 R CB 0.028 30.263 30.300 -0.109 0.000 0.865 120 R HN 0.230 nan 8.270 nan 0.000 0.447 121 Y N -1.597 118.676 120.300 -0.044 0.000 2.524 121 Y HA 0.324 4.874 4.550 0.000 0.000 0.270 121 Y C 2.071 177.929 175.900 -0.069 0.000 1.094 121 Y CA 0.463 58.539 58.100 -0.040 0.000 1.276 121 Y CB 0.230 38.667 38.460 -0.039 0.000 1.130 121 Y HN 0.139 nan 8.280 nan 0.000 0.536 122 A N -0.096 122.747 122.820 0.038 0.000 2.044 122 A HA 0.535 4.855 4.320 0.000 0.000 0.213 122 A C 1.378 178.964 177.584 0.004 0.000 1.169 122 A CA 0.921 52.951 52.037 -0.012 0.000 0.724 122 A CB -0.627 18.330 19.000 -0.072 0.000 0.840 122 A HN 0.454 nan 8.150 nan 0.000 0.463 123 G N -1.364 107.457 108.800 0.035 0.000 2.603 123 G HA2 0.023 3.983 3.960 0.000 0.000 0.686 123 G HA3 0.023 3.983 3.960 0.000 0.000 0.686 123 G C -0.867 174.129 174.900 0.161 0.000 1.286 123 G CA -0.447 44.709 45.100 0.093 0.000 0.871 123 G HN 0.618 nan 8.290 nan 0.000 0.568 124 H N 0.644 119.679 119.070 -0.059 0.000 3.034 124 H HA 0.257 4.813 4.556 0.000 0.000 0.324 124 H C 1.906 177.179 175.328 -0.091 0.000 1.015 124 H CA 0.431 56.437 56.048 -0.071 0.000 1.429 124 H CB 0.631 30.353 29.762 -0.067 0.000 1.429 124 H HN 0.613 nan 8.280 nan 0.000 0.585 125 R N 1.370 121.849 120.500 -0.036 0.000 2.091 125 R HA -0.148 4.192 4.340 0.000 0.000 0.238 125 R C 1.071 177.313 176.300 -0.098 0.000 1.136 125 R CA 1.723 57.759 56.100 -0.107 0.000 0.959 125 R CB -0.017 30.146 30.300 -0.228 0.000 0.856 125 R HN 0.764 nan 8.270 nan 0.000 0.437 126 D N -0.354 120.009 120.400 -0.063 0.000 2.392 126 D HA -0.153 4.487 4.640 0.000 0.000 0.228 126 D C 0.733 177.004 176.300 -0.048 0.000 1.003 126 D CA 0.932 54.899 54.000 -0.056 0.000 0.917 126 D CB -0.032 40.753 40.800 -0.026 0.000 0.890 126 D HN 0.293 nan 8.370 nan 0.000 0.532 127 Q N -0.596 119.178 119.800 -0.043 0.000 2.127 127 Q HA 0.358 4.699 4.340 0.000 0.000 0.222 127 Q C -0.147 175.806 176.000 -0.080 0.000 0.794 127 Q CA -0.191 55.577 55.803 -0.057 0.000 1.010 127 Q CB 1.332 30.039 28.738 -0.050 0.000 1.170 127 Q HN 0.303 nan 8.270 nan 0.000 0.479 128 I N 2.503 123.012 120.570 -0.101 0.000 2.330 128 I HA 0.317 4.487 4.170 0.000 0.000 0.286 128 I C -2.345 173.659 176.117 -0.188 0.000 1.025 128 I CA -2.300 58.926 61.300 -0.123 0.000 1.197 128 I CB 1.202 39.136 38.000 -0.110 0.000 1.358 128 I HN -0.203 nan 8.210 nan 0.000 0.467 129 P HA 0.127 nan 4.420 nan 0.000 0.267 129 P C -0.857 176.238 177.300 -0.342 0.000 1.200 129 P CA -0.141 62.798 63.100 -0.269 0.000 0.772 129 P CB 0.616 32.207 31.700 -0.181 0.000 0.855 130 L N 1.885 122.755 121.223 -0.588 0.000 2.323 130 L HA 0.897 5.237 4.340 0.000 0.000 0.265 130 L C 0.722 177.323 176.870 -0.449 0.000 1.012 130 L CA -0.023 54.442 54.840 -0.624 0.000 0.820 130 L CB 1.361 42.777 42.059 -1.072 0.000 1.334 130 L HN 0.720 nan 8.230 nan 0.000 0.427 131 G N 0.587 109.313 108.800 -0.124 0.000 2.369 131 G HA2 0.083 4.043 3.960 0.000 0.000 0.307 131 G HA3 0.083 4.043 3.960 0.000 0.000 0.307 131 G C -0.050 174.856 174.900 0.010 0.000 1.327 131 G CA -0.209 44.940 45.100 0.081 0.000 0.963 131 G HN 0.508 nan 8.290 nan 0.000 0.590 132 I N 0.245 120.826 120.570 0.020 0.000 2.286 132 I HA 0.024 4.194 4.170 0.000 0.000 0.248 132 I C 2.138 178.244 176.117 -0.018 0.000 1.115 132 I CA 2.259 63.550 61.300 -0.016 0.000 1.392 132 I CB -0.208 37.787 38.000 -0.010 0.000 1.065 132 I HN 0.515 nan 8.210 nan 0.000 0.418 133 D N -0.030 120.365 120.400 -0.010 0.000 2.104 133 D HA -0.216 4.424 4.640 0.000 0.000 0.194 133 D C 2.188 178.468 176.300 -0.034 0.000 0.994 133 D CA 1.259 55.249 54.000 -0.017 0.000 0.830 133 D CB -0.260 40.532 40.800 -0.013 0.000 0.959 133 D HN 0.368 nan 8.370 nan 0.000 0.452 134 Q N -0.121 119.649 119.800 -0.050 0.000 2.167 134 Q HA -0.044 4.297 4.340 0.000 0.000 0.202 134 Q C 2.005 177.967 176.000 -0.064 0.000 0.970 134 Q CA 0.351 56.113 55.803 -0.069 0.000 0.855 134 Q CB -0.291 28.384 28.738 -0.105 0.000 0.911 134 Q HN 0.183 nan 8.270 nan 0.000 0.438 135 L N -0.019 121.171 121.223 -0.054 0.000 2.027 135 L HA -0.086 4.254 4.340 0.000 0.000 0.206 135 L C 1.866 178.706 176.870 -0.051 0.000 1.074 135 L CA 1.519 56.330 54.840 -0.050 0.000 0.745 135 L CB -0.603 41.431 42.059 -0.041 0.000 0.898 135 L HN 0.251 nan 8.230 nan 0.000 0.433 136 I N -0.822 119.723 120.570 -0.041 0.000 2.127 136 I HA -0.342 3.828 4.170 0.000 0.000 0.241 136 I C 2.475 178.572 176.117 -0.033 0.000 1.075 136 I CA 1.412 62.691 61.300 -0.034 0.000 1.334 136 I CB -0.563 37.424 38.000 -0.022 0.000 1.040 136 I HN 0.279 nan 8.210 nan 0.000 0.405 137 A N -0.355 122.444 122.820 -0.034 0.000 2.015 137 A HA -0.154 4.166 4.320 0.000 0.000 0.219 137 A C 2.439 179.994 177.584 -0.049 0.000 1.163 137 A CA 1.850 53.869 52.037 -0.031 0.000 0.646 137 A CB -0.538 18.442 19.000 -0.033 0.000 0.806 137 A HN 0.382 nan 8.150 nan 0.000 0.448 138 S N -0.542 115.116 115.700 -0.070 0.000 2.383 138 S HA -0.098 4.372 4.470 0.000 0.000 0.227 138 S C 1.877 176.405 174.600 -0.121 0.000 1.026 138 S CA 1.292 59.430 58.200 -0.103 0.000 0.981 138 S CB -0.296 62.836 63.200 -0.112 0.000 0.818 138 S HN 0.366 nan 8.310 nan 0.000 0.472 139 V N 1.923 121.780 119.914 -0.096 0.000 2.307 139 V HA -0.173 3.947 4.120 0.000 0.000 0.245 139 V C 2.977 179.012 176.094 -0.098 0.000 1.045 139 V CA 2.154 64.391 62.300 -0.105 0.000 1.024 139 V CB -1.320 30.455 31.823 -0.080 0.000 0.651 139 V HN 0.748 nan 8.190 nan 0.000 0.449 140 T N -0.593 113.939 114.554 -0.037 0.000 2.777 140 T HA -0.108 4.242 4.350 0.000 0.000 0.266 140 T C 1.907 176.637 174.700 0.050 0.000 1.040 140 T CA 1.628 63.751 62.100 0.039 0.000 1.141 140 T CB -0.371 68.568 68.868 0.119 0.000 0.868 140 T HN 0.435 nan 8.240 nan 0.000 0.444 141 A N 1.047 123.866 122.820 -0.001 0.000 1.978 141 A HA 0.126 4.446 4.320 0.000 0.000 0.220 141 A C 2.313 179.866 177.584 -0.052 0.000 1.170 141 A CA 1.413 53.444 52.037 -0.009 0.000 0.636 141 A CB -0.761 18.212 19.000 -0.044 0.000 0.810 141 A HN 0.490 nan 8.150 nan 0.000 0.448 142 L N -1.155 119.989 121.223 -0.132 0.000 2.249 142 L HA 0.109 4.449 4.340 0.000 0.000 0.207 142 L C 2.335 179.133 176.870 -0.120 0.000 1.090 142 L CA 1.524 56.246 54.840 -0.196 0.000 0.802 142 L CB -0.762 41.056 42.059 -0.402 0.000 0.947 142 L HN 0.429 nan 8.230 nan 0.000 0.453 143 R N -0.210 120.163 120.500 -0.212 0.000 2.096 143 R HA -0.103 4.238 4.340 0.000 0.000 0.235 143 R C 0.023 175.990 176.300 -0.554 0.000 1.127 143 R CA 1.162 57.003 56.100 -0.432 0.000 0.968 143 R CB -0.440 29.431 30.300 -0.715 0.000 0.861 143 R HN 0.136 nan 8.270 nan 0.000 0.440 144 F N 0.992 120.952 119.950 0.016 0.000 2.420 144 F HA 0.439 4.966 4.527 -0.000 0.000 0.342 144 F C -1.632 174.186 175.800 0.030 0.000 1.113 144 F CA -2.775 55.239 58.000 0.024 0.000 1.059 144 F CB 1.098 40.104 39.000 0.010 0.000 1.128 144 F HN -0.047 nan 8.300 nan 0.000 0.475 145 P HA 0.301 nan 4.420 nan 0.000 0.270 145 P C 0.659 178.038 177.300 0.132 0.000 1.223 145 P CA 0.512 63.709 63.100 0.161 0.000 0.785 145 P CB 0.774 32.568 31.700 0.157 0.000 0.923 146 G N -0.071 108.788 108.800 0.098 0.000 2.352 146 G HA2 -0.107 3.853 3.960 0.000 0.000 0.204 146 G HA3 -0.107 3.853 3.960 0.000 0.000 0.204 146 G C 0.624 175.559 174.900 0.058 0.000 1.004 146 G CA -0.191 44.953 45.100 0.073 0.000 0.648 146 G HN 0.892 nan 8.290 nan 0.000 0.491 147 G N 0.852 109.684 108.800 0.054 0.000 2.636 147 G HA2 0.546 4.506 3.960 0.000 0.000 0.246 147 G HA3 0.546 4.506 3.960 0.000 0.000 0.246 147 G C 0.730 175.655 174.900 0.042 0.000 1.216 147 G CA 1.112 46.234 45.100 0.037 0.000 0.854 147 G HN 1.599 nan 8.290 nan 0.000 0.572 148 S N -0.988 114.738 115.700 0.042 0.000 2.614 148 S HA 0.265 4.735 4.470 0.000 0.000 0.265 148 S C 1.708 176.356 174.600 0.080 0.000 1.303 148 S CA 0.330 58.567 58.200 0.062 0.000 1.000 148 S CB 1.296 64.531 63.200 0.058 0.000 0.935 148 S HN 1.085 nan 8.310 nan 0.000 0.551 149 T N -1.135 113.493 114.554 0.123 0.000 2.867 149 T HA -0.137 4.213 4.350 0.000 0.000 0.268 149 T C 1.748 176.557 174.700 0.182 0.000 1.057 149 T CA 0.987 63.195 62.100 0.179 0.000 1.136 149 T CB -0.469 68.524 68.868 0.208 0.000 0.874 149 T HN 0.698 nan 8.240 nan 0.000 0.466 150 R N 0.818 121.411 120.500 0.155 0.000 2.091 150 R HA -0.104 4.236 4.340 0.000 0.000 0.238 150 R C 2.262 178.576 176.300 0.023 0.000 1.136 150 R CA 1.957 58.118 56.100 0.103 0.000 0.959 150 R CB -0.809 29.539 30.300 0.081 0.000 0.856 150 R HN 0.411 nan 8.270 nan 0.000 0.437 151 T N 0.753 115.319 114.554 0.020 0.000 2.904 151 T HA -0.082 4.268 4.350 0.000 0.000 0.267 151 T C 1.624 176.294 174.700 -0.050 0.000 1.059 151 T CA 1.200 63.288 62.100 -0.020 0.000 1.137 151 T CB -0.004 68.857 68.868 -0.012 0.000 0.879 151 T HN 0.434 nan 8.240 nan 0.000 0.467 152 Q N 0.767 120.560 119.800 -0.012 0.000 2.079 152 Q HA 0.060 4.400 4.340 0.000 0.000 0.200 152 Q C 2.761 178.726 176.000 -0.057 0.000 0.974 152 Q CA 1.314 57.105 55.803 -0.021 0.000 0.840 152 Q CB -0.284 28.526 28.738 0.119 0.000 0.898 152 Q HN 0.520 nan 8.270 nan 0.000 0.430 153 A N 1.620 124.349 122.820 -0.153 0.000 1.902 153 A HA -0.222 4.098 4.320 0.000 0.000 0.217 153 A C 2.082 179.497 177.584 -0.283 0.000 1.181 153 A CA 1.600 53.321 52.037 -0.527 0.000 0.623 153 A CB -0.523 18.048 19.000 -0.715 0.000 0.818 153 A HN 0.265 nan 8.150 nan 0.000 0.443 154 R N -0.162 120.239 120.500 -0.165 0.000 2.075 154 R HA -0.095 4.245 4.340 0.000 0.000 0.232 154 R C 2.182 178.407 176.300 -0.124 0.000 1.126 154 R CA 1.878 57.906 56.100 -0.121 0.000 0.963 154 R CB -0.347 29.902 30.300 -0.084 0.000 0.858 154 R HN 0.448 nan 8.270 nan 0.000 0.435 155 S N 0.757 116.374 115.700 -0.138 0.000 2.368 155 S HA -0.095 4.375 4.470 0.000 0.000 0.225 155 S C 1.898 176.403 174.600 -0.160 0.000 1.030 155 S CA 1.386 59.493 58.200 -0.154 0.000 0.999 155 S CB -0.180 62.901 63.200 -0.198 0.000 0.844 155 S HN 0.313 nan 8.310 nan 0.000 0.459 156 I N 0.942 121.409 120.570 -0.172 0.000 2.315 156 I HA -0.138 4.032 4.170 0.000 0.000 0.248 156 I C 2.098 178.160 176.117 -0.091 0.000 1.117 156 I CA 0.620 61.840 61.300 -0.135 0.000 1.404 156 I CB -0.256 37.691 38.000 -0.089 0.000 1.071 156 I HN 0.215 nan 8.210 nan 0.000 0.419 157 L N 0.679 121.844 121.223 -0.097 0.000 2.079 157 L HA -0.207 4.133 4.340 0.000 0.000 0.210 157 L C 2.301 179.161 176.870 -0.017 0.000 1.081 157 L CA 1.909 56.731 54.840 -0.030 0.000 0.752 157 L CB -0.610 41.425 42.059 -0.040 0.000 0.896 157 L HN 0.175 nan 8.230 nan 0.000 0.433 158 I N -1.648 118.886 120.570 -0.059 0.000 2.252 158 I HA -0.309 3.861 4.170 0.000 0.000 0.245 158 I C 2.302 178.407 176.117 -0.020 0.000 1.102 158 I CA 0.871 62.135 61.300 -0.060 0.000 1.385 158 I CB -0.223 37.725 38.000 -0.087 0.000 1.064 158 I HN 0.176 nan 8.210 nan 0.000 0.414 159 L N 0.313 121.520 121.223 -0.028 0.000 2.046 159 L HA -0.215 4.125 4.340 0.000 0.000 0.208 159 L C 2.555 179.452 176.870 0.045 0.000 1.077 159 L CA 1.507 56.352 54.840 0.010 0.000 0.747 159 L CB -0.507 41.539 42.059 -0.023 0.000 0.896 159 L HN 0.232 nan 8.230 nan 0.000 0.432 160 I N -0.329 120.254 120.570 0.022 0.000 2.127 160 I HA -0.341 3.829 4.170 0.000 0.000 0.241 160 I C 2.672 178.835 176.117 0.076 0.000 1.075 160 I CA 1.544 62.860 61.300 0.027 0.000 1.334 160 I CB -0.291 37.696 38.000 -0.022 0.000 1.040 160 I HN 0.365 nan 8.210 nan 0.000 0.405 161 Q N -0.089 119.773 119.800 0.103 0.000 2.167 161 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 161 Q C 2.119 178.212 176.000 0.154 0.000 0.970 161 Q CA 1.245 57.124 55.803 0.128 0.000 0.855 161 Q CB -0.048 28.741 28.738 0.084 0.000 0.911 161 Q HN 0.558 nan 8.270 nan 0.000 0.438 162 M N -0.593 119.099 119.600 0.153 0.000 2.541 162 M HA 0.082 4.562 4.480 0.000 0.000 0.252 162 M C 1.356 177.859 176.300 0.338 0.000 1.125 162 M CA 0.739 56.188 55.300 0.249 0.000 1.091 162 M CB 0.427 33.135 32.600 0.181 0.000 1.420 162 M HN 0.197 nan 8.290 nan 0.000 0.486 163 I N -1.936 118.767 120.570 0.221 0.000 3.818 163 I HA 0.005 4.175 4.170 0.000 0.000 0.242 163 I C 2.118 178.272 176.117 0.061 0.000 1.111 163 I CA 0.227 61.640 61.300 0.188 0.000 1.576 163 I CB -0.342 37.776 38.000 0.196 0.000 1.572 163 I HN -0.026 nan 8.210 nan 0.000 0.450 164 S N 1.025 116.741 115.700 0.027 0.000 2.359 164 S HA -0.160 4.310 4.470 0.000 0.000 0.224 164 S C 1.777 176.318 174.600 -0.097 0.000 1.035 164 S CA 1.442 59.609 58.200 -0.056 0.000 1.018 164 S CB -0.285 62.881 63.200 -0.057 0.000 0.876 164 S HN 0.352 nan 8.310 nan 0.000 0.448 165 E N 1.442 121.640 120.200 -0.003 0.000 2.150 165 E HA -0.021 4.329 4.350 0.000 0.000 0.193 165 E C 2.251 178.924 176.600 0.122 0.000 0.985 165 E CA 0.990 57.427 56.400 0.063 0.000 0.814 165 E CB -0.441 29.356 29.700 0.161 0.000 0.752 165 E HN 0.519 nan 8.360 nan 0.000 0.466 166 A N 1.324 124.223 122.820 0.131 0.000 1.968 166 A HA 0.047 4.367 4.320 0.000 0.000 0.217 166 A C 2.378 179.982 177.584 0.034 0.000 1.169 166 A CA 1.502 53.637 52.037 0.164 0.000 0.638 166 A CB -0.319 18.829 19.000 0.248 0.000 0.812 166 A HN 0.246 nan 8.150 nan 0.000 0.446 167 A N -0.002 122.779 122.820 -0.064 0.000 1.930 167 A HA -0.103 4.217 4.320 0.000 0.000 0.217 167 A C 2.239 179.726 177.584 -0.162 0.000 1.175 167 A CA 1.345 53.298 52.037 -0.139 0.000 0.627 167 A CB -0.343 18.557 19.000 -0.167 0.000 0.815 167 A HN 0.546 nan 8.150 nan 0.000 0.443 168 R N -2.249 118.095 120.500 -0.259 0.000 2.100 168 R HA 0.133 4.473 4.340 0.000 0.000 0.220 168 R C -0.678 175.290 176.300 -0.554 0.000 1.091 168 R CA 0.524 56.321 56.100 -0.505 0.000 0.986 168 R CB 0.010 29.685 30.300 -1.042 0.000 0.888 168 R HN 0.453 nan 8.270 nan 0.000 0.444 169 F N -0.033 119.917 119.950 -0.000 0.000 2.507 169 F HA 0.294 4.821 4.527 0.000 0.000 0.328 169 F C 0.692 176.555 175.800 0.105 0.000 1.136 169 F CA -1.075 56.958 58.000 0.055 0.000 0.930 169 F CB 1.612 40.627 39.000 0.025 0.000 1.166 169 F HN -0.185 nan 8.300 nan 0.000 0.436 170 N N 3.094 121.976 118.700 0.303 0.000 2.166 170 N HA -0.126 4.614 4.740 0.000 0.000 0.186 170 N C -1.244 174.431 175.510 0.275 0.000 1.019 170 N CA 1.162 54.392 53.050 0.299 0.000 0.856 170 N CB -0.455 38.139 38.487 0.179 0.000 0.993 170 N HN 0.406 nan 8.380 nan 0.000 0.426 171 P HA -0.103 nan 4.420 nan 0.000 0.218 171 P C 0.975 178.421 177.300 0.243 0.000 1.149 171 P CA 0.968 64.166 63.100 0.165 0.000 0.817 171 P CB 0.132 31.929 31.700 0.163 0.000 0.785 172 I N -1.636 119.086 120.570 0.254 0.000 2.333 172 I HA -0.157 4.013 4.170 0.000 0.000 0.246 172 I C 2.175 178.505 176.117 0.355 0.000 1.106 172 I CA 0.688 62.149 61.300 0.268 0.000 1.411 172 I CB -0.560 37.586 38.000 0.244 0.000 1.082 172 I HN -0.073 nan 8.210 nan 0.000 0.420 173 L N 0.498 121.959 121.223 0.398 0.000 2.012 173 L HA -0.184 4.156 4.340 0.000 0.000 0.210 173 L C 2.133 179.318 176.870 0.525 0.000 1.073 173 L CA 2.043 57.150 54.840 0.445 0.000 0.748 173 L CB -0.822 41.455 42.059 0.364 0.000 0.891 173 L HN 0.189 nan 8.230 nan 0.000 0.431 174 W N 0.275 121.723 121.300 0.247 0.000 2.381 174 W HA -0.083 4.577 4.660 0.000 0.000 0.301 174 W C 3.026 179.616 176.519 0.117 0.000 1.205 174 W CA 1.830 59.293 57.345 0.197 0.000 1.285 174 W CB -0.637 28.912 29.460 0.149 0.000 1.133 174 W HN 0.155 nan 8.180 nan 0.000 0.521 175 R N 0.433 121.127 120.500 0.323 0.000 2.073 175 R HA -0.158 4.182 4.340 0.000 0.000 0.234 175 R C 2.259 178.559 176.300 -0.000 0.000 1.134 175 R CA 2.093 58.256 56.100 0.106 0.000 0.952 175 R CB -0.690 29.642 30.300 0.052 0.000 0.850 175 R HN 0.073 nan 8.270 nan 0.000 0.433 176 A N 1.179 124.068 122.820 0.115 0.000 1.902 176 A HA -0.231 4.089 4.320 0.000 0.000 0.217 176 A C 2.165 179.742 177.584 -0.013 0.000 1.181 176 A CA 1.720 53.808 52.037 0.084 0.000 0.623 176 A CB -0.632 18.480 19.000 0.188 0.000 0.818 176 A HN 0.497 nan 8.150 nan 0.000 0.443 177 R N -0.293 120.303 120.500 0.161 0.000 2.091 177 R HA -0.206 4.134 4.340 0.000 0.000 0.238 177 R C 2.333 178.631 176.300 -0.003 0.000 1.136 177 R CA 1.968 58.157 56.100 0.148 0.000 0.959 177 R CB -0.505 29.932 30.300 0.228 0.000 0.856 177 R HN 0.677 nan 8.270 nan 0.000 0.437 178 Q N -0.439 119.330 119.800 -0.051 0.000 1.975 178 Q HA -0.246 4.094 4.340 0.000 0.000 0.205 178 Q C 1.747 177.585 176.000 -0.270 0.000 0.990 178 Q CA 2.184 57.872 55.803 -0.193 0.000 0.845 178 Q CB -0.326 28.237 28.738 -0.292 0.000 0.913 178 Q HN 0.533 nan 8.270 nan 0.000 0.420 179 Y N 0.460 120.664 120.300 -0.160 0.000 2.274 179 Y HA -0.191 4.359 4.550 0.000 0.000 0.290 179 Y C 2.148 178.020 175.900 -0.046 0.000 1.145 179 Y CA 1.159 59.195 58.100 -0.107 0.000 1.203 179 Y CB -0.119 38.251 38.460 -0.149 0.000 0.984 179 Y HN 0.195 nan 8.280 nan 0.000 0.533 180 I N -0.302 120.295 120.570 0.045 0.000 2.226 180 I HA -0.330 3.840 4.170 0.000 0.000 0.245 180 I C 2.086 178.201 176.117 -0.004 0.000 1.100 180 I CA 1.114 62.412 61.300 -0.004 0.000 1.374 180 I CB -0.350 37.588 38.000 -0.104 0.000 1.057 180 I HN 0.282 nan 8.210 nan 0.000 0.413 181 N N 0.697 119.381 118.700 -0.027 0.000 2.069 181 N HA -0.165 4.575 4.740 0.000 0.000 0.191 181 N C 1.948 177.439 175.510 -0.032 0.000 1.031 181 N CA 2.043 55.073 53.050 -0.034 0.000 0.852 181 N CB -0.279 38.171 38.487 -0.061 0.000 1.018 181 N HN 0.365 nan 8.380 nan 0.000 0.423 182 S N -0.891 114.781 115.700 -0.047 0.000 2.562 182 S HA 0.171 4.641 4.470 0.000 0.000 0.221 182 S C 1.458 176.070 174.600 0.020 0.000 0.975 182 S CA 0.726 58.908 58.200 -0.030 0.000 0.918 182 S CB 0.065 63.221 63.200 -0.073 0.000 0.772 182 S HN 0.454 nan 8.310 nan 0.000 0.531 183 G N 0.844 109.669 108.800 0.041 0.000 2.168 183 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 183 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 183 G C 0.271 175.232 174.900 0.102 0.000 0.977 183 G CA 0.173 45.309 45.100 0.059 0.000 0.659 183 G HN 1.292 nan 8.290 nan 0.000 0.533 184 A N -0.308 122.616 122.820 0.173 0.000 2.302 184 A HA 0.814 5.134 4.320 0.000 0.000 0.285 184 A C 0.664 178.428 177.584 0.300 0.000 1.105 184 A CA 0.680 52.864 52.037 0.246 0.000 0.816 184 A CB 0.865 20.061 19.000 0.327 0.000 1.067 184 A HN 0.887 nan 8.150 nan 0.000 0.489 185 S N -0.125 115.678 115.700 0.172 0.000 2.617 185 S HA 0.771 5.241 4.470 0.000 0.000 0.283 185 S C -0.657 173.942 174.600 -0.002 0.000 1.189 185 S CA -0.231 58.013 58.200 0.073 0.000 1.036 185 S CB 0.703 63.895 63.200 -0.014 0.000 1.014 185 S HN 0.800 nan 8.310 nan 0.000 0.522 186 F N 0.134 119.837 119.950 -0.411 0.000 2.664 186 F HA 0.839 5.366 4.527 -0.000 0.000 0.317 186 F C -1.910 173.708 175.800 -0.303 0.000 1.108 186 F CA -1.500 56.180 58.000 -0.533 0.000 0.957 186 F CB 0.470 38.721 39.000 -1.249 0.000 1.365 186 F HN 0.271 nan 8.300 nan 0.000 0.475 187 L N 3.356 124.466 121.223 -0.188 0.000 2.346 187 L HA 0.648 4.988 4.340 0.000 0.000 0.276 187 L C -2.341 174.491 176.870 -0.063 0.000 1.006 187 L CA -2.641 52.068 54.840 -0.218 0.000 0.817 187 L CB 1.517 43.514 42.059 -0.103 0.000 1.272 187 L HN 0.513 nan 8.230 nan 0.000 0.421 188 P HA 0.146 nan 4.420 nan 0.000 0.268 188 P C -1.142 176.172 177.300 0.023 0.000 1.204 188 P CA -0.313 62.797 63.100 0.016 0.000 0.768 188 P CB 0.745 32.403 31.700 -0.071 0.000 0.842 189 D N 1.485 121.930 120.400 0.075 0.000 2.506 189 D HA 0.028 4.668 4.640 0.000 0.000 0.272 189 D C 1.331 177.656 176.300 0.041 0.000 1.214 189 D CA -0.806 53.232 54.000 0.063 0.000 1.067 189 D CB -0.156 40.706 40.800 0.103 0.000 1.117 189 D HN 0.043 nan 8.370 nan 0.000 0.578 190 V N -0.535 119.410 119.914 0.051 0.000 2.332 190 V HA -0.285 3.835 4.120 0.000 0.000 0.248 190 V C 2.238 178.371 176.094 0.065 0.000 1.055 190 V CA 2.023 64.347 62.300 0.041 0.000 1.038 190 V CB -1.137 30.715 31.823 0.049 0.000 0.651 190 V HN 0.611 nan 8.190 nan 0.000 0.450 191 Y N 0.062 120.344 120.300 -0.029 0.000 2.097 191 Y HA -0.373 4.177 4.550 -0.000 0.000 0.282 191 Y C 2.694 178.546 175.900 -0.079 0.000 1.152 191 Y CA 2.481 60.554 58.100 -0.045 0.000 1.136 191 Y CB -0.109 38.332 38.460 -0.031 0.000 0.975 191 Y HN 0.220 nan 8.280 nan 0.000 0.498 192 M N 0.003 119.506 119.600 -0.162 0.000 2.108 192 M HA -0.258 4.222 4.480 0.000 0.000 0.261 192 M C 1.911 178.053 176.300 -0.264 0.000 1.066 192 M CA 1.913 57.053 55.300 -0.267 0.000 1.107 192 M CB -0.319 32.252 32.600 -0.048 0.000 1.356 192 M HN 0.432 nan 8.290 nan 0.000 0.406 193 L N -0.161 120.958 121.223 -0.173 0.000 2.046 193 L HA -0.220 4.120 4.340 0.000 0.000 0.208 193 L C 2.292 179.054 176.870 -0.180 0.000 1.077 193 L CA 1.597 56.323 54.840 -0.189 0.000 0.747 193 L CB -0.727 41.243 42.059 -0.148 0.000 0.896 193 L HN 0.394 nan 8.230 nan 0.000 0.432 194 E N -0.109 119.995 120.200 -0.160 0.000 2.107 194 E HA -0.166 4.184 4.350 0.000 0.000 0.191 194 E C 2.372 178.856 176.600 -0.194 0.000 0.982 194 E CA 0.702 57.030 56.400 -0.119 0.000 0.809 194 E CB 0.000 29.675 29.700 -0.042 0.000 0.756 194 E HN 0.421 nan 8.360 nan 0.000 0.459 195 L N 0.988 121.947 121.223 -0.441 0.000 1.989 195 L HA -0.251 4.089 4.340 0.000 0.000 0.211 195 L C 2.364 178.972 176.870 -0.437 0.000 1.071 195 L CA 1.494 55.899 54.840 -0.726 0.000 0.749 195 L CB -0.448 40.807 42.059 -1.341 0.000 0.890 195 L HN 0.165 nan 8.230 nan 0.000 0.431 196 E N -0.402 119.634 120.200 -0.273 0.000 2.086 196 E HA -0.264 4.086 4.350 0.000 0.000 0.200 196 E C 1.894 178.649 176.600 0.259 0.000 1.012 196 E CA 2.144 58.604 56.400 0.100 0.000 0.812 196 E CB -0.210 29.521 29.700 0.052 0.000 0.743 196 E HN 0.603 nan 8.360 nan 0.000 0.453 197 T N -1.638 112.998 114.554 0.138 0.000 3.113 197 T HA 0.003 4.354 4.350 0.000 0.000 0.256 197 T C 1.711 176.528 174.700 0.196 0.000 1.131 197 T CA 0.784 62.997 62.100 0.190 0.000 1.074 197 T CB 0.079 69.008 68.868 0.101 0.000 0.944 197 T HN 0.109 nan 8.240 nan 0.000 0.516 198 S N -1.331 114.488 115.700 0.198 0.000 2.540 198 S HA 0.099 4.569 4.470 0.000 0.000 0.218 198 S C 1.376 176.170 174.600 0.322 0.000 0.977 198 S CA -0.599 57.720 58.200 0.197 0.000 0.918 198 S CB -0.689 62.589 63.200 0.130 0.000 0.806 198 S HN 0.614 nan 8.310 nan 0.000 0.496 199 W N 3.203 124.668 121.300 0.276 0.000 2.321 199 W HA -0.031 4.629 4.660 -0.000 0.000 0.306 199 W C 2.137 178.714 176.519 0.096 0.000 1.217 199 W CA 1.669 59.179 57.345 0.275 0.000 1.257 199 W CB -0.933 28.688 29.460 0.268 0.000 1.145 199 W HN 0.345 nan 8.180 nan 0.000 0.509 200 G N -0.446 108.395 108.800 0.068 0.000 2.421 200 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 200 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 200 G C 1.359 176.132 174.900 -0.212 0.000 1.171 200 G CA 1.171 46.160 45.100 -0.184 0.000 0.775 200 G HN 0.431 nan 8.290 nan 0.000 0.543 201 Q N -0.180 119.565 119.800 -0.092 0.000 2.061 201 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 201 Q C 2.782 178.654 176.000 -0.213 0.000 0.984 201 Q CA 1.472 57.197 55.803 -0.129 0.000 0.846 201 Q CB -0.226 28.485 28.738 -0.045 0.000 0.902 201 Q HN 0.573 nan 8.270 nan 0.000 0.421 202 Q N -0.029 119.698 119.800 -0.122 0.000 2.096 202 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 202 Q C 2.300 178.135 176.000 -0.274 0.000 0.982 202 Q CA 1.484 57.211 55.803 -0.127 0.000 0.850 202 Q CB -0.052 28.756 28.738 0.116 0.000 0.901 202 Q HN 0.241 nan 8.270 nan 0.000 0.422 203 S N 0.110 115.590 115.700 -0.366 0.000 2.368 203 S HA -0.125 4.345 4.470 0.000 0.000 0.225 203 S C 2.046 176.379 174.600 -0.445 0.000 1.030 203 S CA 1.586 59.516 58.200 -0.449 0.000 0.999 203 S CB -0.274 62.525 63.200 -0.668 0.000 0.844 203 S HN 0.417 nan 8.310 nan 0.000 0.459 204 T N 1.894 116.168 114.554 -0.466 0.000 2.812 204 T HA -0.034 4.316 4.350 0.000 0.000 0.264 204 T C 1.942 176.256 174.700 -0.643 0.000 1.042 204 T CA 0.852 62.595 62.100 -0.594 0.000 1.140 204 T CB -0.200 68.372 68.868 -0.494 0.000 0.870 204 T HN 0.225 nan 8.240 nan 0.000 0.445 205 Q N 0.669 120.111 119.800 -0.597 0.000 2.079 205 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 205 Q C 2.647 178.235 176.000 -0.687 0.000 0.974 205 Q CA 0.890 56.224 55.803 -0.782 0.000 0.840 205 Q CB -0.884 27.003 28.738 -1.418 0.000 0.898 205 Q HN 0.386 nan 8.270 nan 0.000 0.430 206 V N 1.181 120.773 119.914 -0.537 0.000 2.261 206 V HA -0.278 3.842 4.120 0.000 0.000 0.246 206 V C 2.226 178.260 176.094 -0.100 0.000 1.047 206 V CA 1.962 64.177 62.300 -0.141 0.000 1.015 206 V CB -0.523 31.262 31.823 -0.063 0.000 0.642 206 V HN 0.401 nan 8.190 nan 0.000 0.446 207 Q N -1.303 118.377 119.800 -0.200 0.000 2.297 207 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 207 Q C 1.799 177.824 176.000 0.042 0.000 0.962 207 Q CA 1.190 56.913 55.803 -0.132 0.000 0.879 207 Q CB -0.079 28.517 28.738 -0.237 0.000 0.947 207 Q HN 0.777 nan 8.270 nan 0.000 0.462 208 H N -0.592 118.406 119.070 -0.119 0.000 2.586 208 H HA 0.135 4.691 4.556 0.000 0.000 0.273 208 H C 0.503 175.811 175.328 -0.033 0.000 0.997 208 H CA -0.406 55.595 56.048 -0.079 0.000 1.177 208 H CB 0.660 30.366 29.762 -0.093 0.000 1.471 208 H HN 0.116 nan 8.280 nan 0.000 0.538 209 S N 1.433 117.198 115.700 0.109 0.000 2.568 209 S HA 0.003 4.473 4.470 0.000 0.000 0.282 209 S C 0.669 175.332 174.600 0.105 0.000 1.338 209 S CA -0.453 57.838 58.200 0.151 0.000 1.045 209 S CB 1.379 64.731 63.200 0.253 0.000 0.873 209 S HN 0.312 nan 8.310 nan 0.000 0.516 210 T N -0.055 114.556 114.554 0.096 0.000 2.788 210 T HA 0.366 4.716 4.350 0.000 0.000 0.296 210 T C -0.599 174.133 174.700 0.053 0.000 1.009 210 T CA -0.553 61.583 62.100 0.058 0.000 0.949 210 T CB -0.165 68.728 68.868 0.041 0.000 0.946 210 T HN 0.653 nan 8.240 nan 0.000 0.453 211 D N 3.359 123.784 120.400 0.043 0.000 2.772 211 D HA -0.187 4.454 4.640 0.000 0.000 0.233 211 D C 1.193 177.516 176.300 0.037 0.000 1.143 211 D CA 1.912 55.932 54.000 0.032 0.000 0.700 211 D CB -1.542 39.270 40.800 0.021 0.000 1.076 211 D HN 1.551 nan 8.370 nan 0.000 0.430 212 G N -2.187 106.651 108.800 0.062 0.000 2.179 212 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 212 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 212 G C 0.372 175.316 174.900 0.072 0.000 0.977 212 G CA 0.268 45.410 45.100 0.068 0.000 0.641 212 G HN 0.649 nan 8.290 nan 0.000 0.533 213 V N 2.671 122.639 119.914 0.091 0.000 2.406 213 V HA 0.559 4.679 4.120 0.000 0.000 0.272 213 V C 0.613 176.864 176.094 0.262 0.000 1.043 213 V CA -1.036 61.320 62.300 0.093 0.000 0.915 213 V CB 0.853 32.710 31.823 0.056 0.000 0.988 213 V HN 0.162 nan 8.190 nan 0.000 0.466 214 F N 3.593 123.554 119.950 0.019 0.000 2.538 214 F HA 0.195 4.722 4.527 -0.000 0.000 0.371 214 F C 1.397 177.212 175.800 0.026 0.000 1.087 214 F CA -0.595 57.419 58.000 0.023 0.000 1.250 214 F CB -0.170 38.842 39.000 0.020 0.000 1.110 214 F HN 0.524 nan 8.300 nan 0.000 0.570 215 N N 1.774 120.585 118.700 0.185 0.000 2.409 215 N HA -0.069 4.671 4.740 0.000 0.000 0.179 215 N C -0.566 175.002 175.510 0.098 0.000 1.032 215 N CA 0.660 53.778 53.050 0.113 0.000 0.898 215 N CB -0.026 38.507 38.487 0.078 0.000 0.971 215 N HN 0.494 nan 8.380 nan 0.000 0.441 216 N N 0.018 118.777 118.700 0.099 0.000 2.648 216 N HA 0.284 5.024 4.740 0.000 0.000 0.261 216 N C -2.882 172.700 175.510 0.120 0.000 1.138 216 N CA -1.142 51.956 53.050 0.080 0.000 0.804 216 N CB 2.043 40.553 38.487 0.037 0.000 1.237 216 N HN -0.070 nan 8.380 nan 0.000 0.532 217 P HA 0.008 nan 4.420 nan 0.000 0.266 217 P C -0.564 176.834 177.300 0.163 0.000 1.186 217 P CA 0.386 63.616 63.100 0.216 0.000 0.767 217 P CB 0.831 32.612 31.700 0.136 0.000 0.820 218 I N 1.393 122.083 120.570 0.200 0.000 2.406 218 I HA 0.494 4.664 4.170 0.000 0.000 0.290 218 I C 0.103 176.293 176.117 0.122 0.000 0.999 218 I CA -0.793 60.592 61.300 0.142 0.000 1.124 218 I CB 1.779 39.874 38.000 0.159 0.000 1.289 218 I HN 0.262 nan 8.210 nan 0.000 0.441 219 A N 8.042 130.916 122.820 0.089 0.000 2.276 219 A HA 0.834 5.154 4.320 0.000 0.000 0.316 219 A C -0.742 176.888 177.584 0.077 0.000 1.229 219 A CA -0.419 51.663 52.037 0.075 0.000 0.851 219 A CB 0.556 19.590 19.000 0.056 0.000 1.165 219 A HN 0.698 nan 8.150 nan 0.000 0.513 220 L N 2.436 123.712 121.223 0.088 0.000 2.356 220 L HA 0.635 4.975 4.340 0.000 0.000 0.277 220 L C 0.612 177.536 176.870 0.091 0.000 0.996 220 L CA -0.667 54.234 54.840 0.103 0.000 0.822 220 L CB 1.837 43.996 42.059 0.166 0.000 1.256 220 L HN 0.810 nan 8.230 nan 0.000 0.413 221 A N 3.594 126.459 122.820 0.076 0.000 2.366 221 A HA 0.667 4.987 4.320 0.000 0.000 0.249 221 A C -0.123 177.501 177.584 0.066 0.000 1.084 221 A CA -0.121 51.949 52.037 0.055 0.000 0.794 221 A CB 0.615 19.640 19.000 0.041 0.000 1.034 221 A HN 0.553 nan 8.150 nan 0.000 0.491 222 L N -0.191 121.049 121.223 0.027 0.000 2.606 222 L HA 0.467 4.807 4.340 0.000 0.000 0.255 222 L C 1.657 178.535 176.870 0.014 0.000 1.501 222 L CA -0.131 54.712 54.840 0.006 0.000 1.593 222 L CB 0.112 42.139 42.059 -0.052 0.000 2.049 222 L HN 0.791 nan 8.230 nan 0.000 0.576 223 S N 0.787 116.487 115.700 0.000 0.000 2.288 223 S HA 0.068 4.538 4.470 0.000 0.000 0.198 223 S C -1.857 172.745 174.600 0.004 0.000 1.021 223 S CA 0.431 58.636 58.200 0.008 0.000 0.973 223 S CB -1.049 62.156 63.200 0.008 0.000 0.946 223 S HN 0.597 nan 8.310 nan 0.000 0.470 224 P HA 0.141 nan 4.420 nan 0.000 0.258 224 P C 0.277 177.576 177.300 -0.002 0.000 1.563 224 P CA 0.521 63.620 63.100 -0.002 0.000 1.241 224 P CB -0.850 30.847 31.700 -0.005 0.000 1.811 225 G N 2.392 111.193 108.800 0.003 0.000 2.447 225 G HA2 -0.248 3.712 3.960 0.000 0.000 0.293 225 G HA3 -0.248 3.712 3.960 0.000 0.000 0.293 225 G C 0.145 175.046 174.900 0.002 0.000 0.894 225 G CA 0.258 45.360 45.100 0.004 0.000 1.066 225 G HN 0.533 nan 8.290 nan 0.000 0.503 226 S N -2.310 113.390 115.700 -0.001 0.000 2.751 226 S HA 0.853 5.323 4.470 0.000 0.000 0.310 226 S C -0.068 174.531 174.600 -0.001 0.000 1.128 226 S CA -0.388 57.809 58.200 -0.005 0.000 0.931 226 S CB 2.734 65.925 63.200 -0.015 0.000 1.177 226 S HN 0.666 nan 8.310 nan 0.000 0.530 227 V N 0.517 120.429 119.914 -0.003 0.000 3.159 227 V HA 0.717 4.837 4.120 0.000 0.000 0.308 227 V C -1.065 175.028 176.094 -0.001 0.000 1.190 227 V CA -0.728 61.576 62.300 0.007 0.000 1.037 227 V CB 1.986 33.820 31.823 0.018 0.000 1.060 227 V HN 0.591 nan 8.190 nan 0.000 0.437 228 V N 0.919 120.842 119.914 0.014 0.000 2.735 228 V HA 0.730 4.850 4.120 0.000 0.000 0.310 228 V C -0.408 175.710 176.094 0.040 0.000 1.061 228 V CA 0.056 62.361 62.300 0.009 0.000 0.913 228 V CB 2.543 34.360 31.823 -0.010 0.000 1.005 228 V HN 1.056 nan 8.190 nan 0.000 0.428 229 T N 7.462 122.034 114.554 0.030 0.000 2.779 229 T HA 0.559 4.909 4.350 0.000 0.000 0.280 229 T C -0.803 173.923 174.700 0.043 0.000 0.987 229 T CA -0.344 61.784 62.100 0.046 0.000 0.966 229 T CB 1.153 70.040 68.868 0.031 0.000 0.933 229 T HN 0.334 nan 8.240 nan 0.000 0.442 230 L N 4.200 125.480 121.223 0.096 0.000 2.261 230 L HA 0.391 4.731 4.340 0.000 0.000 0.289 230 L C 1.588 178.475 176.870 0.029 0.000 1.059 230 L CA 0.246 55.142 54.840 0.094 0.000 0.816 230 L CB 0.670 42.909 42.059 0.300 0.000 1.191 230 L HN 0.958 nan 8.230 nan 0.000 0.431 231 T N -1.008 113.378 114.554 -0.279 0.000 2.958 231 T HA 0.259 4.609 4.350 0.000 0.000 0.256 231 T C 0.587 174.851 174.700 -0.725 0.000 0.983 231 T CA -0.212 61.699 62.100 -0.314 0.000 0.924 231 T CB 0.233 69.021 68.868 -0.134 0.000 1.136 231 T HN 0.371 nan 8.240 nan 0.000 0.506 232 N N 0.582 118.657 118.700 -1.043 0.000 2.396 232 N HA 0.213 4.953 4.740 0.000 0.000 0.275 232 N C 1.096 176.129 175.510 -0.795 0.000 1.218 232 N CA 0.120 52.692 53.050 -0.796 0.000 0.812 232 N CB 2.482 40.774 38.487 -0.325 0.000 1.592 232 N HN 0.017 nan 8.380 nan 0.000 0.480 233 V N 2.264 121.991 119.914 -0.310 0.000 2.688 233 V HA -0.096 4.024 4.120 0.000 0.000 0.256 233 V C 1.950 178.023 176.094 -0.034 0.000 1.084 233 V CA 1.582 63.885 62.300 0.005 0.000 1.103 233 V CB -0.436 31.473 31.823 0.143 0.000 0.688 233 V HN 0.619 nan 8.190 nan 0.000 0.480 234 R N 0.159 120.605 120.500 -0.089 0.000 2.152 234 R HA -0.097 4.243 4.340 0.000 0.000 0.232 234 R C 1.933 178.201 176.300 -0.055 0.000 1.117 234 R CA 1.623 57.691 56.100 -0.053 0.000 0.981 234 R CB -0.341 29.924 30.300 -0.060 0.000 0.870 234 R HN 0.598 nan 8.270 nan 0.000 0.451 235 D N -0.547 119.784 120.400 -0.114 0.000 2.269 235 D HA -0.094 4.546 4.640 0.000 0.000 0.208 235 D C 1.557 177.872 176.300 0.025 0.000 0.963 235 D CA 1.157 55.115 54.000 -0.071 0.000 0.864 235 D CB 0.441 41.157 40.800 -0.139 0.000 0.936 235 D HN 0.260 nan 8.370 nan 0.000 0.505 236 V N -2.039 117.916 119.914 0.067 0.000 3.502 236 V HA 0.191 4.311 4.120 0.000 0.000 0.288 236 V C 1.848 178.025 176.094 0.138 0.000 1.461 236 V CA -0.302 62.092 62.300 0.157 0.000 1.029 236 V CB 0.026 32.006 31.823 0.262 0.000 0.843 236 V HN -0.124 nan 8.190 nan 0.000 0.438 237 I N 2.666 123.293 120.570 0.095 0.000 2.315 237 I HA -0.158 4.012 4.170 0.000 0.000 0.251 237 I C 2.351 178.520 176.117 0.086 0.000 1.125 237 I CA 2.311 63.663 61.300 0.087 0.000 1.392 237 I CB -0.361 37.675 38.000 0.060 0.000 1.065 237 I HN 0.367 nan 8.210 nan 0.000 0.424 238 A N -1.084 121.779 122.820 0.071 0.000 2.021 238 A HA -0.047 4.273 4.320 0.000 0.000 0.216 238 A C 2.382 180.011 177.584 0.073 0.000 1.163 238 A CA 1.353 53.423 52.037 0.054 0.000 0.676 238 A CB -0.675 18.331 19.000 0.010 0.000 0.818 238 A HN 0.554 nan 8.150 nan 0.000 0.453 239 S N -1.183 114.593 115.700 0.127 0.000 2.502 239 S HA 0.206 4.676 4.470 0.000 0.000 0.228 239 S C 0.526 175.288 174.600 0.270 0.000 1.061 239 S CA -0.065 58.253 58.200 0.197 0.000 0.935 239 S CB -0.548 62.801 63.200 0.250 0.000 0.809 239 S HN 0.310 nan 8.310 nan 0.000 0.510 240 L N 3.023 124.391 121.223 0.242 0.000 2.515 240 L HA 0.573 4.913 4.340 0.000 0.000 0.281 240 L C 1.124 178.029 176.870 0.058 0.000 1.131 240 L CA -0.213 54.712 54.840 0.141 0.000 0.905 240 L CB -0.053 42.104 42.059 0.162 0.000 1.246 240 L HN 0.299 nan 8.230 nan 0.000 0.463 241 A N 5.894 128.710 122.820 -0.006 0.000 1.930 241 A HA 0.193 4.513 4.320 0.000 0.000 0.215 241 A C 0.900 178.471 177.584 -0.022 0.000 1.176 241 A CA 1.021 53.060 52.037 0.004 0.000 0.632 241 A CB -0.074 18.923 19.000 -0.006 0.000 0.819 241 A HN 0.666 nan 8.150 nan 0.000 0.445 242 I N -1.209 119.347 120.570 -0.022 0.000 2.787 242 I HA 0.437 4.607 4.170 0.000 0.000 0.294 242 I C -1.592 174.601 176.117 0.127 0.000 1.365 242 I CA -0.922 60.377 61.300 -0.001 0.000 1.029 242 I CB 1.781 39.767 38.000 -0.023 0.000 1.313 242 I HN 0.202 nan 8.210 nan 0.000 0.431 243 M N 6.238 125.841 119.600 0.005 0.000 2.664 243 M HA 0.436 4.916 4.480 0.000 0.000 0.314 243 M C -1.005 175.166 176.300 -0.216 0.000 1.200 243 M CA -1.027 54.184 55.300 -0.148 0.000 0.916 243 M CB 1.923 34.357 32.600 -0.277 0.000 1.717 243 M HN 0.435 nan 8.290 nan 0.000 0.470 244 L N 1.565 122.407 121.223 -0.635 0.000 2.410 244 L HA 0.262 4.602 4.340 0.000 0.000 0.273 244 L C -0.979 175.724 176.870 -0.278 0.000 1.152 244 L CA 0.308 54.845 54.840 -0.504 0.000 0.855 244 L CB 0.086 41.629 42.059 -0.861 0.000 1.129 244 L HN 0.493 nan 8.230 nan 0.000 0.463 245 F N 5.304 125.121 119.950 -0.221 0.000 2.494 245 F HA 0.201 4.728 4.527 0.000 0.000 0.369 245 F C 0.726 176.427 175.800 -0.165 0.000 1.098 245 F CA 0.148 58.047 58.000 -0.168 0.000 1.154 245 F CB 0.621 39.547 39.000 -0.124 0.000 1.103 245 F HN 0.377 nan 8.300 nan 0.000 0.549 246 V N 4.964 124.794 119.914 -0.139 0.000 3.085 246 V HA -0.160 3.960 4.120 0.000 0.000 0.245 246 V C 1.991 178.119 176.094 0.058 0.000 1.114 246 V CA 1.001 63.258 62.300 -0.070 0.000 1.108 246 V CB 0.081 31.758 31.823 -0.244 0.000 0.798 246 V HN 0.951 nan 8.190 nan 0.000 0.471 247 C N 0.711 120.012 119.300 0.001 0.000 2.432 247 C HA 0.207 4.667 4.460 0.000 0.000 0.277 247 C C 1.750 176.913 174.990 0.289 0.000 1.249 247 C CA 0.786 59.883 59.018 0.131 0.000 1.725 247 C CB -1.307 26.451 27.740 0.030 0.000 2.028 247 C HN 0.827 nan 8.230 nan 0.000 0.477 248 G N 1.727 110.896 108.800 0.616 0.000 2.502 248 G HA2 -0.158 3.802 3.960 0.000 0.000 0.273 248 G HA3 -0.158 3.802 3.960 0.000 0.000 0.273 248 G C -0.298 174.692 174.900 0.150 0.000 1.021 248 G CA 0.281 45.521 45.100 0.233 0.000 1.333 248 G HN 0.546 nan 8.290 nan 0.000 0.508 7777 A N 0.000 122.870 122.820 0.083 0.000 2.254 7777 A HA 0.000 4.320 4.320 0.000 0.000 0.244 7777 A CA 0.000 52.066 52.037 0.049 0.000 0.836 7777 A CB 0.000 19.019 19.000 0.031 0.000 0.831 7777 A HN 0.000 nan 8.150 nan 0.000 0.486