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 3mcv_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVQXXXXXXX XXKTVETQVA ELIGTNAIAP FLLTMSFAQR QKXXXXXXXS DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.539 176.600 -0.102 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 2 E CB 0.000 29.677 29.700 -0.038 0.000 0.812 3 A N 3.683 126.428 122.820 -0.126 0.000 2.401 3 A HA 0.555 4.148 4.320 -1.210 0.000 0.259 3 A C -2.262 175.187 177.584 -0.224 0.000 1.103 3 A CA -0.963 50.953 52.037 -0.202 0.000 0.789 3 A CB 0.119 18.989 19.000 -0.217 0.000 1.035 3 A HN 0.304 nan 8.150 nan 0.000 0.491 4 P HA 0.428 nan 4.420 nan 0.000 0.274 4 P C -0.526 176.676 177.300 -0.163 0.000 1.256 4 P CA -0.081 62.864 63.100 -0.258 0.000 0.795 4 P CB 1.013 32.461 31.700 -0.420 0.000 1.038 5 A N 0.085 122.911 122.820 0.010 0.000 2.386 5 A HA 0.750 4.344 4.320 -1.210 0.000 0.311 5 A C -0.998 176.696 177.584 0.183 0.000 1.068 5 A CA -0.635 51.420 52.037 0.030 0.000 0.743 5 A CB 1.474 20.464 19.000 -0.016 0.000 1.258 5 A HN 0.593 nan 8.150 nan 0.000 0.429 6 A N 1.075 123.976 122.820 0.136 0.000 2.386 6 A HA 0.705 4.298 4.320 -1.210 0.000 0.311 6 A C -0.978 176.656 177.584 0.083 0.000 1.068 6 A CA -0.472 51.596 52.037 0.052 0.000 0.743 6 A CB 1.393 20.303 19.000 -0.150 0.000 1.258 6 A HN 1.172 nan 8.150 nan 0.000 0.429 7 V N 2.270 122.230 119.914 0.077 0.000 2.394 7 V HA 0.472 3.866 4.120 -1.210 0.000 0.282 7 V C -0.428 175.686 176.094 0.034 0.000 1.031 7 V CA -0.352 62.001 62.300 0.088 0.000 0.881 7 V CB 1.436 33.319 31.823 0.100 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.451 8 V N 4.234 124.185 119.914 0.062 0.000 2.407 8 V HA 0.406 3.800 4.120 -1.210 0.000 0.291 8 V C 0.384 176.546 176.094 0.113 0.000 1.018 8 V CA -0.605 61.723 62.300 0.046 0.000 0.842 8 V CB 1.986 33.829 31.823 0.033 0.000 0.996 8 V HN 1.001 nan 8.190 nan 0.000 0.426 9 T N 0.839 115.443 114.554 0.084 0.000 2.910 9 T HA 0.520 4.143 4.350 -1.210 0.000 0.293 9 T C 1.044 175.906 174.700 0.270 0.000 1.015 9 T CA 0.376 62.586 62.100 0.183 0.000 1.094 9 T CB 1.318 70.144 68.868 -0.070 0.000 0.968 9 T HN 1.963 nan 8.240 nan 0.000 0.521 10 G N 1.189 110.278 108.800 0.482 0.000 2.338 10 G HA2 -0.025 3.209 3.960 -1.210 0.000 0.296 10 G HA3 -0.025 3.209 3.960 -1.210 0.000 0.296 10 G C 0.650 175.637 174.900 0.144 0.000 1.040 10 G CA 0.011 45.257 45.100 0.242 0.000 1.004 10 G HN 1.560 nan 8.290 nan 0.000 0.509 11 A N -0.925 121.978 122.820 0.139 0.000 2.307 11 A HA 0.713 4.306 4.320 -1.210 0.000 0.218 11 A C 2.319 179.934 177.584 0.052 0.000 1.228 11 A CA 1.253 53.342 52.037 0.087 0.000 0.857 11 A CB -0.078 18.977 19.000 0.093 0.000 0.897 11 A HN 1.719 nan 8.150 nan 0.000 0.495 12 A N -0.051 122.799 122.820 0.049 0.000 1.968 12 A HA 0.144 3.738 4.320 -1.210 0.000 0.217 12 A C 1.065 178.645 177.584 -0.007 0.000 1.169 12 A CA 1.011 53.049 52.037 0.001 0.000 0.638 12 A CB 0.062 19.048 19.000 -0.023 0.000 0.812 12 A HN 0.444 nan 8.150 nan 0.000 0.446 13 K N -2.482 117.924 120.400 0.010 0.000 2.509 13 K HA 0.591 4.185 4.320 -1.210 0.000 0.266 13 K C -0.004 176.599 176.600 0.005 0.000 0.987 13 K CA -1.003 55.286 56.287 0.003 0.000 0.868 13 K CB 2.054 34.558 32.500 0.007 0.000 1.421 13 K HN 0.253 nan 8.250 nan 0.000 0.444 14 R N -0.334 120.164 120.500 -0.004 0.000 3.923 14 R HA -0.319 3.295 4.340 -1.210 0.000 0.400 14 R C 1.487 177.780 176.300 -0.011 0.000 0.241 14 R CA 1.626 57.720 56.100 -0.010 0.000 1.284 14 R CB -1.549 28.744 30.300 -0.012 0.000 1.006 14 R HN 0.622 nan 8.270 nan 0.000 0.559 15 I N 0.405 120.965 120.570 -0.017 0.000 2.252 15 I HA -0.166 3.278 4.170 -1.210 0.000 0.245 15 I C 2.535 178.648 176.117 -0.007 0.000 1.102 15 I CA 1.822 63.111 61.300 -0.019 0.000 1.385 15 I CB -0.612 37.369 38.000 -0.033 0.000 1.064 15 I HN 0.754 nan 8.210 nan 0.000 0.414 16 G N 0.516 109.319 108.800 0.005 0.000 2.440 16 G HA2 -0.288 2.946 3.960 -1.210 0.000 0.218 16 G HA3 -0.288 2.946 3.960 -1.210 0.000 0.218 16 G C 1.783 176.693 174.900 0.016 0.000 1.154 16 G CA 0.684 45.795 45.100 0.018 0.000 0.767 16 G HN 0.271 nan 8.290 nan 0.000 0.552 17 R N 0.496 121.003 120.500 0.012 0.000 2.081 17 R HA -0.005 3.609 4.340 -1.210 0.000 0.235 17 R C 2.868 179.169 176.300 0.000 0.000 1.131 17 R CA 1.498 57.601 56.100 0.005 0.000 0.960 17 R CB -0.383 29.915 30.300 -0.003 0.000 0.856 17 R HN 0.295 nan 8.270 nan 0.000 0.436 18 A N 0.892 123.711 122.820 -0.002 0.000 1.933 18 A HA -0.119 3.475 4.320 -1.210 0.000 0.218 18 A C 2.127 179.711 177.584 -0.001 0.000 1.175 18 A CA 1.260 53.296 52.037 -0.002 0.000 0.628 18 A CB -0.429 18.567 19.000 -0.006 0.000 0.814 18 A HN 0.356 nan 8.150 nan 0.000 0.444 19 I N -0.266 120.300 120.570 -0.007 0.000 2.179 19 I HA -0.288 3.156 4.170 -1.210 0.000 0.242 19 I C 3.004 179.111 176.117 -0.016 0.000 1.088 19 I CA 1.088 62.377 61.300 -0.018 0.000 1.357 19 I CB -0.388 37.595 38.000 -0.028 0.000 1.051 19 I HN 0.356 nan 8.210 nan 0.000 0.409 20 A N 0.490 123.309 122.820 -0.001 0.000 1.883 20 A HA -0.172 3.422 4.320 -1.210 0.000 0.217 20 A C 2.444 180.053 177.584 0.041 0.000 1.186 20 A CA 1.960 54.006 52.037 0.015 0.000 0.624 20 A CB -1.063 17.951 19.000 0.023 0.000 0.822 20 A HN 0.239 nan 8.150 nan 0.000 0.444 21 V N 0.262 120.193 119.914 0.027 0.000 2.287 21 V HA -0.296 3.098 4.120 -1.210 0.000 0.248 21 V C 2.509 178.652 176.094 0.081 0.000 1.053 21 V CA 2.412 64.739 62.300 0.045 0.000 1.027 21 V CB -0.667 31.166 31.823 0.017 0.000 0.646 21 V HN 0.526 nan 8.190 nan 0.000 0.447 22 K N -0.462 119.967 120.400 0.048 0.000 2.097 22 K HA -0.080 3.514 4.320 -1.210 0.000 0.205 22 K C 2.138 178.775 176.600 0.063 0.000 1.050 22 K CA 1.208 57.525 56.287 0.049 0.000 0.938 22 K CB -0.299 32.216 32.500 0.025 0.000 0.718 22 K HN 0.370 nan 8.250 nan 0.000 0.442 23 L N 0.209 121.451 121.223 0.031 0.000 2.017 23 L HA -0.228 3.386 4.340 -1.210 0.000 0.208 23 L C 2.751 179.727 176.870 0.177 0.000 1.073 23 L CA 1.293 56.142 54.840 0.014 0.000 0.745 23 L CB -0.609 41.337 42.059 -0.188 0.000 0.894 23 L HN 0.370 nan 8.230 nan 0.000 0.432 24 H N 0.361 119.466 119.070 0.059 0.000 2.353 24 H HA -0.167 3.662 4.556 -1.212 0.000 0.300 24 H C 2.154 177.511 175.328 0.050 0.000 1.090 24 H CA 1.774 57.856 56.048 0.056 0.000 1.327 24 H CB 0.225 30.000 29.762 0.023 0.000 1.383 24 H HN 0.449 nan 8.280 nan 0.000 0.508 25 Q N -0.492 119.388 119.800 0.133 0.000 2.226 25 Q HA -0.087 3.527 4.340 -1.210 0.000 0.204 25 Q C 1.988 178.001 176.000 0.022 0.000 0.975 25 Q CA 1.749 57.593 55.803 0.069 0.000 0.866 25 Q CB 0.133 28.919 28.738 0.081 0.000 0.915 25 Q HN 0.383 nan 8.270 nan 0.000 0.440 26 T N -1.253 113.338 114.554 0.062 0.000 3.055 26 T HA 0.059 3.683 4.350 -1.210 0.000 0.265 26 T C 1.122 175.817 174.700 -0.008 0.000 1.111 26 T CA 0.994 63.138 62.100 0.073 0.000 1.118 26 T CB 0.218 69.197 68.868 0.186 0.000 0.909 26 T HN 0.606 nan 8.240 nan 0.000 0.501 27 G N -0.082 108.673 108.800 -0.075 0.000 2.205 27 G HA2 -0.166 3.068 3.960 -1.210 0.000 0.180 27 G HA3 -0.166 3.068 3.960 -1.210 0.000 0.180 27 G C -0.141 174.587 174.900 -0.287 0.000 1.004 27 G CA -0.782 44.192 45.100 -0.211 0.000 0.670 27 G HN 0.465 nan 8.290 nan 0.000 0.496 28 Y N 1.455 121.637 120.300 -0.196 0.000 2.346 28 Y HA 0.590 4.412 4.550 -1.213 0.000 0.330 28 Y C 1.473 177.216 175.900 -0.261 0.000 1.178 28 Y CA -0.141 57.845 58.100 -0.190 0.000 1.331 28 Y CB 0.584 38.978 38.460 -0.111 0.000 1.253 28 Y HN 0.086 nan 8.280 nan 0.000 0.529 29 R N 1.781 122.146 120.500 -0.224 0.000 2.459 29 R HA 0.572 4.186 4.340 -1.210 0.000 0.281 29 R C -1.054 175.044 176.300 -0.337 0.000 1.050 29 R CA -0.808 54.993 56.100 -0.499 0.000 1.055 29 R CB 0.984 30.534 30.300 -1.250 0.000 1.045 29 R HN 0.526 nan 8.270 nan 0.000 0.495 30 V N -0.815 119.018 119.914 -0.134 0.000 2.709 30 V HA 0.505 3.899 4.120 -1.210 0.000 0.308 30 V C -0.425 175.861 176.094 0.321 0.000 1.062 30 V CA -0.992 61.375 62.300 0.113 0.000 0.901 30 V CB 2.091 33.988 31.823 0.123 0.000 1.003 30 V HN 0.395 nan 8.190 nan 0.000 0.425 31 V N 5.750 125.851 119.914 0.311 0.000 2.364 31 V HA 0.434 3.827 4.120 -1.210 0.000 0.272 31 V C 0.191 176.403 176.094 0.198 0.000 1.036 31 V CA -0.170 62.292 62.300 0.270 0.000 0.880 31 V CB 1.045 33.008 31.823 0.234 0.000 0.991 31 V HN 0.793 nan 8.190 nan 0.000 0.460 32 I N 5.844 126.527 120.570 0.187 0.000 2.269 32 I HA 0.222 3.666 4.170 -1.210 0.000 0.293 32 I C 0.597 176.849 176.117 0.226 0.000 1.106 32 I CA -0.131 61.271 61.300 0.170 0.000 1.248 32 I CB 0.021 38.093 38.000 0.120 0.000 1.444 32 I HN 0.666 nan 8.210 nan 0.000 0.497 33 H N 8.029 127.186 119.070 0.145 0.000 2.582 33 H HA 0.271 4.100 4.556 -1.211 0.000 0.345 33 H C -1.436 174.019 175.328 0.212 0.000 1.104 33 H CA -0.041 56.084 56.048 0.127 0.000 1.390 33 H CB 1.062 30.857 29.762 0.056 0.000 1.461 33 H HN 0.570 nan 8.280 nan 0.000 0.551 34 Y N 2.095 121.863 120.300 -0.886 0.000 2.655 34 Y HA 0.273 4.096 4.550 -1.212 0.000 0.336 34 Y C 0.163 175.765 175.900 -0.497 0.000 1.154 34 Y CA -0.932 56.812 58.100 -0.595 0.000 1.055 34 Y CB 1.169 39.501 38.460 -0.214 0.000 1.295 34 Y HN 0.707 nan 8.280 nan 0.000 0.465 35 H N 0.120 119.066 119.070 -0.207 0.000 2.329 35 H HA 0.259 4.089 4.556 -1.211 0.000 0.285 35 H C 0.129 175.498 175.328 0.069 0.000 1.062 35 H CA 0.415 56.394 56.048 -0.116 0.000 1.511 35 H CB 0.618 30.395 29.762 0.025 0.000 1.471 35 H HN 0.728 nan 8.280 nan 0.000 0.613 36 N N 0.414 119.061 118.700 -0.088 0.000 2.388 36 N HA 0.023 4.037 4.740 -1.210 0.000 0.176 36 N C 0.137 175.680 175.510 0.055 0.000 1.062 36 N CA 0.264 53.250 53.050 -0.108 0.000 0.895 36 N CB 0.677 39.045 38.487 -0.198 0.000 1.018 36 N HN 0.040 nan 8.380 nan 0.000 0.456 37 S N 1.261 117.025 115.700 0.107 0.000 3.812 37 S HA 0.335 4.079 4.470 -1.210 0.000 0.195 37 S C 1.348 175.770 174.600 -0.296 0.000 1.460 37 S CA -0.374 57.804 58.200 -0.038 0.000 1.052 37 S CB 0.299 63.489 63.200 -0.018 0.000 1.385 37 S HN 0.311 nan 8.310 nan 0.000 0.490 38 A N 1.776 124.393 122.820 -0.339 0.000 1.877 38 A HA -0.157 3.437 4.320 -1.210 0.000 0.216 38 A C 2.044 179.353 177.584 -0.458 0.000 1.186 38 A CA 1.501 53.115 52.037 -0.705 0.000 0.620 38 A CB -0.392 18.470 19.000 -0.230 0.000 0.822 38 A HN 0.630 nan 8.150 nan 0.000 0.443 39 E N -0.297 119.760 120.200 -0.240 0.000 2.077 39 E HA -0.095 3.528 4.350 -1.210 0.000 0.193 39 E C 2.100 178.602 176.600 -0.163 0.000 0.989 39 E CA 1.022 57.324 56.400 -0.163 0.000 0.800 39 E CB -0.248 29.393 29.700 -0.099 0.000 0.746 39 E HN 0.540 nan 8.360 nan 0.000 0.452 40 A N 1.026 123.747 122.820 -0.165 0.000 1.898 40 A HA -0.051 3.543 4.320 -1.210 0.000 0.216 40 A C 2.375 179.866 177.584 -0.156 0.000 1.181 40 A CA 1.601 53.561 52.037 -0.128 0.000 0.620 40 A CB -0.721 18.224 19.000 -0.092 0.000 0.819 40 A HN 0.404 nan 8.150 nan 0.000 0.442 41 A N -0.547 122.113 122.820 -0.266 0.000 1.902 41 A HA -0.020 3.574 4.320 -1.210 0.000 0.217 41 A C 2.219 179.693 177.584 -0.183 0.000 1.181 41 A CA 1.866 53.748 52.037 -0.258 0.000 0.623 41 A CB -0.890 17.788 19.000 -0.536 0.000 0.818 41 A HN 0.387 nan 8.150 nan 0.000 0.443 42 V N -0.632 119.153 119.914 -0.216 0.000 2.453 42 V HA -0.171 3.223 4.120 -1.210 0.000 0.247 42 V C 2.774 178.816 176.094 -0.085 0.000 1.048 42 V CA 2.129 64.353 62.300 -0.126 0.000 1.049 42 V CB -0.580 31.169 31.823 -0.123 0.000 0.672 42 V HN 0.653 nan 8.190 nan 0.000 0.457 43 S N -0.092 115.553 115.700 -0.092 0.000 2.370 43 S HA -0.202 3.541 4.470 -1.210 0.000 0.226 43 S C 1.952 176.515 174.600 -0.062 0.000 1.033 43 S CA 2.044 60.203 58.200 -0.067 0.000 1.011 43 S CB -0.315 62.846 63.200 -0.065 0.000 0.852 43 S HN 0.435 nan 8.310 nan 0.000 0.457 44 L N 1.860 123.042 121.223 -0.068 0.000 2.027 44 L HA 0.134 3.748 4.340 -1.210 0.000 0.206 44 L C 2.505 179.332 176.870 -0.072 0.000 1.074 44 L CA 2.187 56.988 54.840 -0.065 0.000 0.745 44 L CB -1.364 40.662 42.059 -0.055 0.000 0.898 44 L HN 0.301 nan 8.230 nan 0.000 0.433 45 A N -0.536 122.252 122.820 -0.053 0.000 1.892 45 A HA -0.272 3.321 4.320 -1.210 0.000 0.218 45 A C 2.015 179.576 177.584 -0.039 0.000 1.188 45 A CA 2.161 54.179 52.037 -0.032 0.000 0.631 45 A CB -1.042 17.957 19.000 -0.000 0.000 0.822 45 A HN 0.566 nan 8.150 nan 0.000 0.447 46 D N -0.864 119.514 120.400 -0.037 0.000 2.117 46 D HA -0.148 3.765 4.640 -1.210 0.000 0.197 46 D C 1.915 178.192 176.300 -0.038 0.000 0.987 46 D CA 1.418 55.401 54.000 -0.028 0.000 0.829 46 D CB -0.395 40.389 40.800 -0.026 0.000 0.961 46 D HN 0.747 nan 8.370 nan 0.000 0.460 47 E N 0.424 120.592 120.200 -0.054 0.000 2.058 47 E HA -0.157 3.467 4.350 -1.210 0.000 0.194 47 E C 2.243 178.787 176.600 -0.093 0.000 0.997 47 E CA 0.691 57.055 56.400 -0.060 0.000 0.801 47 E CB -0.106 29.557 29.700 -0.062 0.000 0.746 47 E HN 0.227 nan 8.360 nan 0.000 0.450 48 L N 0.884 122.001 121.223 -0.176 0.000 2.093 48 L HA -0.160 3.454 4.340 -1.210 0.000 0.208 48 L C 2.276 179.050 176.870 -0.161 0.000 1.085 48 L CA 0.795 55.405 54.840 -0.384 0.000 0.755 48 L CB -0.498 41.153 42.059 -0.680 0.000 0.904 48 L HN 0.174 nan 8.230 nan 0.000 0.435 49 N N 0.241 118.910 118.700 -0.052 0.000 2.331 49 N HA -0.159 3.854 4.740 -1.210 0.000 0.180 49 N C 1.734 177.266 175.510 0.037 0.000 1.019 49 N CA 0.868 53.939 53.050 0.034 0.000 0.881 49 N CB -0.030 38.481 38.487 0.040 0.000 0.972 49 N HN 0.320 nan 8.380 nan 0.000 0.435 50 K N 1.137 121.545 120.400 0.013 0.000 2.097 50 K HA -0.095 3.498 4.320 -1.210 0.000 0.206 50 K C 1.464 178.086 176.600 0.037 0.000 1.049 50 K CA 1.024 57.322 56.287 0.018 0.000 0.933 50 K CB 0.257 32.760 32.500 0.004 0.000 0.717 50 K HN 0.032 nan 8.250 nan 0.000 0.442 51 E N 0.470 120.702 120.200 0.054 0.000 2.028 51 E HA -0.077 3.546 4.350 -1.210 0.000 0.191 51 E C 0.209 176.875 176.600 0.109 0.000 0.988 51 E CA 1.157 57.615 56.400 0.096 0.000 0.799 51 E CB 0.186 29.986 29.700 0.168 0.000 0.755 51 E HN 0.234 nan 8.360 nan 0.000 0.447 52 R N 0.446 121.037 120.500 0.151 0.000 2.510 52 R HA 0.328 3.942 4.340 -1.210 0.000 0.294 52 R C -0.798 175.569 176.300 0.111 0.000 1.056 52 R CA -0.243 55.922 56.100 0.108 0.000 0.918 52 R CB 1.966 32.313 30.300 0.078 0.000 1.187 52 R HN -0.111 nan 8.270 nan 0.000 0.437 53 S N 2.820 118.564 115.700 0.074 0.000 2.558 53 S HA -0.010 3.734 4.470 -1.210 0.000 0.288 53 S C 0.584 175.243 174.600 0.098 0.000 1.318 53 S CA -0.040 58.205 58.200 0.075 0.000 1.056 53 S CB 0.146 63.379 63.200 0.054 0.000 0.853 53 S HN 0.720 nan 8.310 nan 0.000 0.505 54 N N 0.265 119.036 118.700 0.118 0.000 2.754 54 N HA -0.146 3.867 4.740 -1.210 0.000 0.248 54 N C 0.580 176.243 175.510 0.255 0.000 1.093 54 N CA 1.300 54.452 53.050 0.169 0.000 0.699 54 N CB -1.964 36.606 38.487 0.138 0.000 1.016 54 N HN 0.891 nan 8.380 nan 0.000 0.552 55 T N -4.448 110.241 114.554 0.226 0.000 3.040 55 T HA 0.614 4.238 4.350 -1.210 0.000 0.266 55 T C 0.383 175.215 174.700 0.219 0.000 1.005 55 T CA 0.402 62.601 62.100 0.165 0.000 0.906 55 T CB 0.816 69.787 68.868 0.171 0.000 1.082 55 T HN 0.506 nan 8.240 nan 0.000 0.531 56 A N 1.279 124.285 122.820 0.309 0.000 2.427 56 A HA 0.789 4.382 4.320 -1.210 0.000 0.298 56 A C -0.616 177.130 177.584 0.270 0.000 1.036 56 A CA -0.706 51.497 52.037 0.277 0.000 0.701 56 A CB 1.771 20.821 19.000 0.083 0.000 1.250 56 A HN 0.983 nan 8.150 nan 0.000 0.412 57 V N 0.289 120.372 119.914 0.282 0.000 3.102 57 V HA 0.950 4.343 4.120 -1.210 0.000 0.312 57 V C -0.104 176.078 176.094 0.147 0.000 1.135 57 V CA -0.478 61.911 62.300 0.149 0.000 1.022 57 V CB 1.257 33.102 31.823 0.036 0.000 1.056 57 V HN 1.803 nan 8.190 nan 0.000 0.436 58 V N -0.440 119.552 119.914 0.130 0.000 2.881 58 V HA 0.887 4.281 4.120 -1.210 0.000 0.316 58 V C -0.246 175.962 176.094 0.190 0.000 1.070 58 V CA -0.449 61.968 62.300 0.194 0.000 0.976 58 V CB 1.289 33.246 31.823 0.223 0.000 1.038 58 V HN 1.544 nan 8.190 nan 0.000 0.446 59 C N 4.422 123.841 119.300 0.198 0.000 2.522 59 C HA 0.475 4.209 4.460 -1.210 0.000 0.344 59 C C -0.547 174.359 174.990 -0.139 0.000 1.104 59 C CA -0.285 58.782 59.018 0.082 0.000 1.317 59 C CB 0.954 28.768 27.740 0.123 0.000 1.896 59 C HN 1.096 nan 8.230 nan 0.000 0.443 60 Q N 3.275 122.881 119.800 -0.323 0.000 2.267 60 Q HA 0.719 4.332 4.340 -1.210 0.000 0.255 60 Q C -0.548 175.325 176.000 -0.211 0.000 0.923 60 Q CA 0.242 55.629 55.803 -0.693 0.000 0.925 60 Q CB 1.746 30.104 28.738 -0.634 0.000 1.195 60 Q HN 1.026 nan 8.270 nan 0.000 0.417 61 A N 3.657 126.419 122.820 -0.096 0.000 2.577 61 A HA 0.308 3.902 4.320 -1.210 0.000 0.297 61 A C -1.562 176.101 177.584 0.132 0.000 1.060 61 A CA -0.788 51.299 52.037 0.084 0.000 0.697 61 A CB 1.356 20.424 19.000 0.112 0.000 1.281 61 A HN 0.673 nan 8.150 nan 0.000 0.402 62 D N 1.402 121.804 120.400 0.002 0.000 2.264 62 D HA 0.454 4.368 4.640 -1.210 0.000 0.250 62 D C 0.279 176.484 176.300 -0.158 0.000 1.113 62 D CA -0.063 53.766 54.000 -0.285 0.000 0.871 62 D CB 0.959 41.652 40.800 -0.178 0.000 1.167 62 D HN 0.386 nan 8.370 nan 0.000 0.447 63 L N 2.800 123.914 121.223 -0.183 0.000 2.818 63 L HA 0.144 3.758 4.340 -1.210 0.000 0.243 63 L C 0.672 177.502 176.870 -0.067 0.000 1.185 63 L CA -0.185 54.597 54.840 -0.097 0.000 0.988 63 L CB 0.157 42.165 42.059 -0.085 0.000 1.292 63 L HN 0.275 nan 8.230 nan 0.000 0.519 64 T N 0.773 115.278 114.554 -0.082 0.000 2.946 64 T HA -0.085 3.539 4.350 -1.210 0.000 0.311 64 T C 0.543 175.236 174.700 -0.011 0.000 1.063 64 T CA 0.102 62.186 62.100 -0.028 0.000 1.139 64 T CB 0.402 69.260 68.868 -0.016 0.000 0.994 64 T HN 0.262 nan 8.240 nan 0.000 0.547 65 N N 1.750 120.453 118.700 0.005 0.000 2.454 65 N HA 0.153 4.167 4.740 -1.210 0.000 0.260 65 N C -0.210 175.307 175.510 0.010 0.000 1.218 65 N CA 0.071 53.127 53.050 0.010 0.000 0.904 65 N CB 0.315 38.808 38.487 0.011 0.000 1.065 65 N HN 0.797 nan 8.380 nan 0.000 0.462 66 S N 1.974 117.680 115.700 0.011 0.000 2.636 66 S HA 0.142 3.886 4.470 -1.210 0.000 0.266 66 S C 0.111 174.719 174.600 0.013 0.000 1.147 66 S CA -0.954 57.253 58.200 0.011 0.000 0.815 66 S CB 0.806 64.012 63.200 0.010 0.000 1.119 66 S HN 0.654 nan 8.310 nan 0.000 0.470 67 N N -0.070 118.638 118.700 0.012 0.000 2.512 67 N HA -0.038 3.976 4.740 -1.210 0.000 0.183 67 N C 1.581 177.099 175.510 0.012 0.000 1.073 67 N CA 1.412 54.470 53.050 0.013 0.000 0.911 67 N CB -0.079 38.414 38.487 0.011 0.000 0.964 67 N HN 0.630 nan 8.380 nan 0.000 0.447 68 V N -1.673 118.247 119.914 0.010 0.000 3.650 68 V HA 0.079 3.472 4.120 -1.210 0.000 0.271 68 V C 1.895 177.992 176.094 0.005 0.000 1.281 68 V CA 0.193 62.497 62.300 0.007 0.000 1.120 68 V CB -0.237 31.591 31.823 0.007 0.000 0.856 68 V HN 0.028 nan 8.190 nan 0.000 0.443 69 L N 1.595 122.823 121.223 0.007 0.000 2.042 69 L HA 0.064 3.678 4.340 -1.210 0.000 0.210 69 L C -0.036 176.837 176.870 0.004 0.000 1.076 69 L CA 2.525 57.367 54.840 0.003 0.000 0.749 69 L CB -1.517 40.547 42.059 0.009 0.000 0.893 69 L HN 0.281 nan 8.230 nan 0.000 0.432 70 P HA -0.177 nan 4.420 nan 0.000 0.215 70 P C 1.579 178.875 177.300 -0.008 0.000 1.157 70 P CA 2.115 65.219 63.100 0.007 0.000 0.868 70 P CB -0.218 31.494 31.700 0.020 0.000 0.788 71 A N -0.643 122.174 122.820 -0.004 0.000 1.902 71 A HA -0.183 3.411 4.320 -1.210 0.000 0.217 71 A C 2.362 179.941 177.584 -0.009 0.000 1.181 71 A CA 2.233 54.265 52.037 -0.008 0.000 0.623 71 A CB -1.584 17.413 19.000 -0.004 0.000 0.818 71 A HN 0.132 nan 8.150 nan 0.000 0.443 72 S N -0.856 114.839 115.700 -0.008 0.000 2.368 72 S HA -0.204 3.539 4.470 -1.210 0.000 0.225 72 S C 1.938 176.527 174.600 -0.019 0.000 1.030 72 S CA 1.485 59.679 58.200 -0.010 0.000 0.999 72 S CB -0.694 62.498 63.200 -0.013 0.000 0.844 72 S HN 0.726 nan 8.310 nan 0.000 0.459 73 C N 1.285 120.568 119.300 -0.028 0.000 2.446 73 C HA -0.004 3.730 4.460 -1.210 0.000 0.277 73 C C 2.692 177.671 174.990 -0.019 0.000 1.275 73 C CA 0.464 59.460 59.018 -0.038 0.000 1.727 73 C CB -1.148 26.565 27.740 -0.046 0.000 2.010 73 C HN 0.685 nan 8.230 nan 0.000 0.486 74 E N 1.160 121.349 120.200 -0.019 0.000 2.085 74 E HA -0.289 3.335 4.350 -1.210 0.000 0.194 74 E C 2.019 178.622 176.600 0.004 0.000 0.994 74 E CA 1.716 58.107 56.400 -0.015 0.000 0.801 74 E CB -0.113 29.571 29.700 -0.027 0.000 0.743 74 E HN 0.627 nan 8.360 nan 0.000 0.453 75 E N 0.677 120.879 120.200 0.004 0.000 2.106 75 E HA -0.160 3.464 4.350 -1.210 0.000 0.192 75 E C 1.878 178.498 176.600 0.034 0.000 0.984 75 E CA 1.257 57.666 56.400 0.015 0.000 0.806 75 E CB -0.279 29.426 29.700 0.009 0.000 0.750 75 E HN 0.421 nan 8.360 nan 0.000 0.458 76 I N 0.365 120.953 120.570 0.031 0.000 2.179 76 I HA -0.254 3.189 4.170 -1.210 0.000 0.242 76 I C 1.926 178.095 176.117 0.087 0.000 1.088 76 I CA 0.690 62.019 61.300 0.048 0.000 1.357 76 I CB -0.277 37.725 38.000 0.004 0.000 1.051 76 I HN 0.215 nan 8.210 nan 0.000 0.409 77 I N 0.713 121.344 120.570 0.102 0.000 2.252 77 I HA -0.242 3.202 4.170 -1.210 0.000 0.245 77 I C 2.191 178.462 176.117 0.257 0.000 1.102 77 I CA 1.493 62.905 61.300 0.187 0.000 1.385 77 I CB -1.631 36.482 38.000 0.188 0.000 1.064 77 I HN 0.303 nan 8.210 nan 0.000 0.414 78 N N 1.010 119.805 118.700 0.158 0.000 2.149 78 N HA -0.138 3.875 4.740 -1.210 0.000 0.188 78 N C 2.029 177.625 175.510 0.145 0.000 1.019 78 N CA 1.370 54.505 53.050 0.142 0.000 0.857 78 N CB -0.344 38.167 38.487 0.041 0.000 0.997 78 N HN 0.223 nan 8.380 nan 0.000 0.426 79 S N -0.066 115.689 115.700 0.091 0.000 2.383 79 S HA -0.148 3.596 4.470 -1.210 0.000 0.229 79 S C 2.242 176.843 174.600 0.002 0.000 1.030 79 S CA 0.859 59.081 58.200 0.037 0.000 1.002 79 S CB -0.533 62.688 63.200 0.036 0.000 0.829 79 S HN 0.539 nan 8.310 nan 0.000 0.467 80 C N 0.770 120.111 119.300 0.067 0.000 2.446 80 C HA -0.034 3.700 4.460 -1.210 0.000 0.277 80 C C 2.242 177.203 174.990 -0.049 0.000 1.275 80 C CA 0.472 59.513 59.018 0.037 0.000 1.727 80 C CB -1.663 26.122 27.740 0.076 0.000 2.010 80 C HN 0.575 nan 8.230 nan 0.000 0.486 81 F N 1.045 121.005 119.950 0.016 0.000 2.134 81 F HA -0.041 3.761 4.527 -1.209 0.000 0.299 81 F C 2.714 178.489 175.800 -0.042 0.000 1.097 81 F CA 1.662 59.662 58.000 0.001 0.000 1.264 81 F CB -0.496 38.494 39.000 -0.017 0.000 1.001 81 F HN 0.153 nan 8.300 nan 0.000 0.479 82 R N -0.114 120.443 120.500 0.095 0.000 2.096 82 R HA -0.108 3.505 4.340 -1.210 0.000 0.235 82 R C 2.390 178.616 176.300 -0.123 0.000 1.127 82 R CA 1.202 57.301 56.100 -0.003 0.000 0.968 82 R CB -0.743 29.550 30.300 -0.012 0.000 0.861 82 R HN 0.297 nan 8.270 nan 0.000 0.440 83 A N -0.000 122.631 122.820 -0.314 0.000 1.897 83 A HA -0.050 3.544 4.320 -1.210 0.000 0.215 83 A C 1.482 178.690 177.584 -0.627 0.000 1.181 83 A CA 1.076 52.695 52.037 -0.697 0.000 0.620 83 A CB -0.117 18.057 19.000 -1.377 0.000 0.821 83 A HN 0.315 nan 8.150 nan 0.000 0.443 84 F N -2.592 117.356 119.950 -0.003 0.000 2.817 84 F HA 0.387 4.189 4.527 -1.208 0.000 0.333 84 F C 1.642 177.415 175.800 -0.044 0.000 1.085 84 F CA 0.304 58.287 58.000 -0.028 0.000 1.170 84 F CB 0.841 39.812 39.000 -0.048 0.000 1.066 84 F HN 0.363 nan 8.300 nan 0.000 0.564 85 G N 2.164 111.022 108.800 0.097 0.000 2.162 85 G HA2 -0.280 2.954 3.960 -1.210 0.000 0.260 85 G HA3 -0.280 2.954 3.960 -1.210 0.000 0.260 85 G C 0.115 175.049 174.900 0.056 0.000 0.976 85 G CA 0.337 45.503 45.100 0.110 0.000 0.655 85 G HN 0.540 nan 8.290 nan 0.000 0.533 86 R N -2.479 117.880 120.500 -0.234 0.000 2.728 86 R HA 0.641 4.255 4.340 -1.210 0.000 0.274 86 R C -1.533 174.272 176.300 -0.825 0.000 1.032 86 R CA -0.448 55.353 56.100 -0.499 0.000 0.866 86 R CB 0.779 30.990 30.300 -0.148 0.000 1.263 86 R HN 0.791 nan 8.270 nan 0.000 0.475 87 C N 1.791 120.620 119.300 -0.785 0.000 2.892 87 C HA 0.389 4.122 4.460 -1.210 0.000 0.360 87 C C -0.384 174.561 174.990 -0.076 0.000 1.054 87 C CA -0.332 58.444 59.018 -0.402 0.000 1.326 87 C CB 0.354 27.799 27.740 -0.492 0.000 1.806 87 C HN 1.023 nan 8.230 nan 0.000 0.490 88 D N 2.069 122.539 120.400 0.116 0.000 2.324 88 D HA 0.204 4.118 4.640 -1.210 0.000 0.212 88 D C 0.102 176.634 176.300 0.386 0.000 0.984 88 D CA 0.754 54.896 54.000 0.237 0.000 0.885 88 D CB 0.526 41.442 40.800 0.194 0.000 0.996 88 D HN 0.375 nan 8.370 nan 0.000 0.505 89 V N 1.213 121.307 119.914 0.299 0.000 2.760 89 V HA 0.409 3.803 4.120 -1.210 0.000 0.309 89 V C -1.489 174.594 176.094 -0.019 0.000 1.077 89 V CA -0.986 61.349 62.300 0.059 0.000 0.910 89 V CB 2.617 34.376 31.823 -0.107 0.000 1.008 89 V HN -0.043 nan 8.190 nan 0.000 0.424 90 L N 6.035 127.095 121.223 -0.272 0.000 2.356 90 L HA 0.795 4.408 4.340 -1.210 0.000 0.277 90 L C -0.895 175.842 176.870 -0.222 0.000 0.996 90 L CA -0.144 54.542 54.840 -0.256 0.000 0.822 90 L CB 1.940 43.714 42.059 -0.476 0.000 1.256 90 L HN 0.427 nan 8.230 nan 0.000 0.413 91 V N 5.103 124.935 119.914 -0.136 0.000 2.350 91 V HA 0.461 3.855 4.120 -1.210 0.000 0.285 91 V C -0.284 175.761 176.094 -0.080 0.000 1.014 91 V CA -0.724 61.510 62.300 -0.111 0.000 0.831 91 V CB 1.280 33.049 31.823 -0.090 0.000 1.000 91 V HN 0.713 nan 8.190 nan 0.000 0.433 92 N N 3.955 122.604 118.700 -0.086 0.000 2.482 92 N HA 0.139 4.152 4.740 -1.210 0.000 0.242 92 N C 0.650 176.138 175.510 -0.037 0.000 1.100 92 N CA 0.106 53.118 53.050 -0.063 0.000 0.946 92 N CB 1.063 39.508 38.487 -0.070 0.000 1.227 92 N HN 0.801 nan 8.380 nan 0.000 0.508 93 N N 1.373 120.066 118.700 -0.012 0.000 2.516 93 N HA 0.074 4.088 4.740 -1.210 0.000 0.197 93 N C 0.196 175.729 175.510 0.039 0.000 1.064 93 N CA -0.186 52.869 53.050 0.008 0.000 0.866 93 N CB 0.302 38.798 38.487 0.014 0.000 1.255 93 N HN 0.389 nan 8.380 nan 0.000 0.447 94 A N 0.271 123.130 122.820 0.065 0.000 2.540 94 A HA 0.409 4.002 4.320 -1.210 0.000 0.239 94 A C -0.016 177.621 177.584 0.088 0.000 1.061 94 A CA 0.448 52.549 52.037 0.106 0.000 0.758 94 A CB -0.067 19.029 19.000 0.159 0.000 0.991 94 A HN 0.278 nan 8.150 nan 0.000 0.502 95 S N 0.742 116.512 115.700 0.117 0.000 2.605 95 S HA 0.553 4.297 4.470 -1.210 0.000 0.279 95 S C -0.520 174.194 174.600 0.189 0.000 1.166 95 S CA 0.049 58.335 58.200 0.143 0.000 0.975 95 S CB 0.651 63.940 63.200 0.149 0.000 1.111 95 S HN 2.000 nan 8.310 nan 0.000 0.465 96 A N 3.685 126.622 122.820 0.196 0.000 2.354 96 A HA 0.802 4.396 4.320 -1.210 0.000 0.269 96 A C -0.708 177.022 177.584 0.245 0.000 1.109 96 A CA -0.312 51.855 52.037 0.217 0.000 0.800 96 A CB 0.106 19.207 19.000 0.169 0.000 1.045 96 A HN 1.336 nan 8.150 nan 0.000 0.489 97 F N 3.673 123.631 119.950 0.014 0.000 2.915 97 F HA 0.569 4.372 4.527 -1.206 0.000 0.350 97 F C -1.470 174.374 175.800 0.074 0.000 1.248 97 F CA -0.533 57.403 58.000 -0.106 0.000 1.084 97 F CB 1.060 39.930 39.000 -0.216 0.000 1.391 97 F HN 0.773 nan 8.300 nan 0.000 0.548 98 Y N 3.938 124.039 120.300 -0.333 0.000 2.662 98 Y HA 0.688 4.512 4.550 -1.209 0.000 0.334 98 Y C -3.271 172.130 175.900 -0.832 0.000 1.185 98 Y CA -2.968 54.847 58.100 -0.475 0.000 1.074 98 Y CB 0.416 38.741 38.460 -0.225 0.000 1.330 98 Y HN 0.237 nan 8.280 nan 0.000 0.458 99 P HA 0.238 nan 4.420 nan 0.000 0.275 99 P C -0.377 176.701 177.300 -0.370 0.000 1.228 99 P CA -0.085 62.333 63.100 -1.136 0.000 0.786 99 P CB 1.302 32.475 31.700 -0.878 0.000 0.927 100 T N -1.186 113.185 114.554 -0.304 0.000 3.305 100 T HA 0.407 4.031 4.350 -1.210 0.000 0.348 100 T C -2.774 171.876 174.700 -0.083 0.000 1.394 100 T CA -2.230 59.807 62.100 -0.105 0.000 1.549 100 T CB -0.139 68.701 68.868 -0.046 0.000 0.962 100 T HN 0.095 nan 8.240 nan 0.000 0.609 101 P HA 0.210 nan 4.420 nan 0.000 0.266 101 P C 0.967 178.255 177.300 -0.020 0.000 1.195 101 P CA -0.449 62.625 63.100 -0.043 0.000 0.768 101 P CB 0.792 32.469 31.700 -0.039 0.000 0.838 102 L N 2.008 123.227 121.223 -0.006 0.000 2.156 102 L HA -0.010 3.604 4.340 -1.210 0.000 0.208 102 L C 0.983 177.852 176.870 -0.001 0.000 1.095 102 L CA 0.835 55.675 54.840 -0.001 0.000 0.770 102 L CB -0.232 41.831 42.059 0.006 0.000 0.914 102 L HN 0.259 nan 8.230 nan 0.000 0.439 103 V N -3.052 116.861 119.914 -0.001 0.000 2.604 103 V HA 0.490 3.884 4.120 -1.210 0.000 0.305 103 V C -0.354 175.737 176.094 -0.004 0.000 1.043 103 V CA -1.042 61.257 62.300 -0.001 0.000 0.888 103 V CB 1.760 33.584 31.823 0.002 0.000 0.995 103 V HN 0.027 nan 8.190 nan 0.000 0.429 115 T N -1.402 113.150 114.554 -0.003 0.000 2.856 115 T HA 0.073 3.696 4.350 -1.210 0.000 0.306 115 T C 1.245 175.957 174.700 0.019 0.000 1.062 115 T CA -0.524 61.579 62.100 0.005 0.000 1.083 115 T CB 1.358 70.231 68.868 0.007 0.000 0.984 115 T HN 0.307 nan 8.240 nan 0.000 0.542 116 V N 1.860 121.785 119.914 0.018 0.000 2.407 116 V HA -0.150 3.244 4.120 -1.210 0.000 0.248 116 V C 2.795 178.908 176.094 0.031 0.000 1.055 116 V CA 2.412 64.728 62.300 0.026 0.000 1.049 116 V CB -0.966 30.866 31.823 0.015 0.000 0.662 116 V HN 1.026 nan 8.190 nan 0.000 0.455 117 E N -1.032 119.182 120.200 0.023 0.000 2.150 117 E HA -0.203 3.421 4.350 -1.210 0.000 0.193 117 E C 2.009 178.630 176.600 0.035 0.000 0.985 117 E CA 1.850 58.264 56.400 0.023 0.000 0.814 117 E CB -1.007 28.703 29.700 0.016 0.000 0.752 117 E HN 0.574 nan 8.360 nan 0.000 0.466 118 T N 1.653 116.232 114.554 0.042 0.000 2.777 118 T HA -0.124 3.499 4.350 -1.210 0.000 0.266 118 T C 1.956 176.716 174.700 0.099 0.000 1.040 118 T CA 1.583 63.718 62.100 0.058 0.000 1.141 118 T CB -0.115 68.782 68.868 0.048 0.000 0.868 118 T HN 0.276 nan 8.240 nan 0.000 0.444 119 Q N 0.324 120.195 119.800 0.119 0.000 2.084 119 Q HA -0.077 3.537 4.340 -1.210 0.000 0.202 119 Q C 2.557 178.619 176.000 0.103 0.000 0.978 119 Q CA 1.163 57.084 55.803 0.196 0.000 0.844 119 Q CB -0.464 28.393 28.738 0.198 0.000 0.898 119 Q HN 0.332 nan 8.270 nan 0.000 0.426 120 V N 1.230 121.180 119.914 0.060 0.000 2.255 120 V HA -0.335 3.058 4.120 -1.210 0.000 0.247 120 V C 2.342 178.454 176.094 0.030 0.000 1.051 120 V CA 2.015 64.334 62.300 0.030 0.000 1.018 120 V CB -1.121 30.713 31.823 0.018 0.000 0.641 120 V HN 0.444 nan 8.190 nan 0.000 0.445 121 A N -0.602 122.241 122.820 0.039 0.000 1.908 121 A HA -0.277 3.316 4.320 -1.210 0.000 0.218 121 A C 2.179 179.788 177.584 0.042 0.000 1.181 121 A CA 2.173 54.230 52.037 0.034 0.000 0.627 121 A CB -0.500 18.520 19.000 0.034 0.000 0.818 121 A HN 0.669 nan 8.150 nan 0.000 0.445 122 E N -0.448 119.796 120.200 0.075 0.000 2.028 122 E HA -0.088 3.536 4.350 -1.210 0.000 0.190 122 E C 2.051 178.685 176.600 0.058 0.000 0.984 122 E CA 1.137 57.594 56.400 0.094 0.000 0.800 122 E CB -0.250 29.572 29.700 0.202 0.000 0.758 122 E HN 0.609 nan 8.360 nan 0.000 0.448 123 L N 0.733 121.967 121.223 0.018 0.000 2.072 123 L HA -0.135 3.479 4.340 -1.210 0.000 0.205 123 L C 2.326 179.196 176.870 0.000 0.000 1.079 123 L CA 0.503 55.328 54.840 -0.025 0.000 0.752 123 L CB -0.179 41.817 42.059 -0.104 0.000 0.906 123 L HN 0.186 nan 8.230 nan 0.000 0.436 124 I N -0.192 120.376 120.570 -0.003 0.000 2.500 124 I HA -0.060 3.384 4.170 -1.210 0.000 0.252 124 I C 2.610 178.726 176.117 -0.002 0.000 1.142 124 I CA 1.276 62.569 61.300 -0.010 0.000 1.451 124 I CB -1.928 36.063 38.000 -0.015 0.000 1.093 124 I HN 0.186 nan 8.210 nan 0.000 0.430 125 G N 1.525 110.330 108.800 0.008 0.000 2.453 125 G HA2 -0.291 2.942 3.960 -1.210 0.000 0.215 125 G HA3 -0.291 2.942 3.960 -1.210 0.000 0.215 125 G C 1.748 176.654 174.900 0.009 0.000 1.201 125 G CA 1.961 47.067 45.100 0.010 0.000 0.784 125 G HN 0.454 nan 8.290 nan 0.000 0.545 126 T N -0.887 113.677 114.554 0.016 0.000 2.777 126 T HA -0.085 3.539 4.350 -1.210 0.000 0.266 126 T C 2.043 176.754 174.700 0.018 0.000 1.040 126 T CA 1.437 63.550 62.100 0.021 0.000 1.141 126 T CB -0.278 68.623 68.868 0.055 0.000 0.868 126 T HN 0.209 nan 8.240 nan 0.000 0.444 127 N N 1.191 119.899 118.700 0.015 0.000 2.446 127 N HA 0.291 4.305 4.740 -1.210 0.000 0.179 127 N C 1.579 177.075 175.510 -0.023 0.000 1.054 127 N CA 1.038 54.081 53.050 -0.011 0.000 0.905 127 N CB 0.279 38.736 38.487 -0.049 0.000 0.973 127 N HN 0.669 nan 8.380 nan 0.000 0.448 128 A N -0.113 122.702 122.820 -0.008 0.000 1.773 128 A HA 0.205 3.799 4.320 -1.210 0.000 0.210 128 A C 1.629 179.241 177.584 0.046 0.000 1.775 128 A CA -0.126 51.913 52.037 0.002 0.000 1.157 128 A CB 0.094 19.080 19.000 -0.023 0.000 1.119 128 A HN -0.049 nan 8.150 nan 0.000 0.501 129 I N 1.281 121.875 120.570 0.040 0.000 2.202 129 I HA -0.108 3.336 4.170 -1.210 0.000 0.242 129 I C 2.901 179.101 176.117 0.138 0.000 1.091 129 I CA 1.737 63.092 61.300 0.091 0.000 1.368 129 I CB -1.706 36.322 38.000 0.047 0.000 1.058 129 I HN 0.349 nan 8.210 nan 0.000 0.410 130 A N 1.722 124.577 122.820 0.057 0.000 1.877 130 A HA -0.119 3.475 4.320 -1.210 0.000 0.216 130 A C 0.260 177.850 177.584 0.009 0.000 1.186 130 A CA 1.708 53.755 52.037 0.017 0.000 0.620 130 A CB -2.065 16.916 19.000 -0.031 0.000 0.822 130 A HN 0.269 nan 8.150 nan 0.000 0.443 131 P HA -0.204 nan 4.420 nan 0.000 0.216 131 P C 1.500 178.818 177.300 0.031 0.000 1.153 131 P CA 1.388 64.489 63.100 0.001 0.000 0.858 131 P CB -0.184 31.519 31.700 0.004 0.000 0.789 132 F N 0.053 119.977 119.950 -0.043 0.000 2.102 132 F HA -0.158 3.641 4.527 -1.212 0.000 0.298 132 F C 1.906 177.691 175.800 -0.024 0.000 1.105 132 F CA 1.512 59.493 58.000 -0.032 0.000 1.239 132 F CB -0.967 38.017 39.000 -0.027 0.000 0.991 132 F HN -0.251 nan 8.300 nan 0.000 0.474 133 L N -0.128 120.999 121.223 -0.162 0.000 2.056 133 L HA -0.188 3.425 4.340 -1.210 0.000 0.207 133 L C 2.503 179.254 176.870 -0.199 0.000 1.078 133 L CA 0.992 55.681 54.840 -0.251 0.000 0.749 133 L CB -0.768 41.275 42.059 -0.027 0.000 0.901 133 L HN 0.230 nan 8.230 nan 0.000 0.433 134 L N -0.752 120.401 121.223 -0.117 0.000 2.046 134 L HA -0.210 3.404 4.340 -1.210 0.000 0.208 134 L C 2.631 179.467 176.870 -0.058 0.000 1.077 134 L CA 1.495 56.293 54.840 -0.071 0.000 0.747 134 L CB -0.830 41.188 42.059 -0.069 0.000 0.896 134 L HN 0.259 nan 8.230 nan 0.000 0.432 135 T N -0.464 114.013 114.554 -0.128 0.000 2.746 135 T HA -0.280 3.344 4.350 -1.210 0.000 0.267 135 T C 1.824 176.456 174.700 -0.114 0.000 1.039 135 T CA 1.735 63.765 62.100 -0.117 0.000 1.142 135 T CB -0.200 68.583 68.868 -0.141 0.000 0.866 135 T HN 0.295 nan 8.240 nan 0.000 0.444 136 M N 0.981 120.406 119.600 -0.292 0.000 2.080 136 M HA -0.140 3.614 4.480 -1.210 0.000 0.260 136 M C 2.332 178.546 176.300 -0.144 0.000 1.068 136 M CA 1.626 56.755 55.300 -0.285 0.000 1.109 136 M CB -0.191 32.133 32.600 -0.459 0.000 1.342 136 M HN 0.099 nan 8.290 nan 0.000 0.405 137 S N 0.156 115.795 115.700 -0.103 0.000 2.383 137 S HA -0.138 3.605 4.470 -1.210 0.000 0.227 137 S C 1.510 176.120 174.600 0.016 0.000 1.026 137 S CA 1.426 59.597 58.200 -0.048 0.000 0.981 137 S CB -0.603 62.580 63.200 -0.028 0.000 0.818 137 S HN 0.621 nan 8.310 nan 0.000 0.472 138 F N 2.489 122.401 119.950 -0.063 0.000 2.075 138 F HA -0.145 3.657 4.527 -1.207 0.000 0.297 138 F C 2.326 178.103 175.800 -0.038 0.000 1.113 138 F CA 1.304 59.301 58.000 -0.004 0.000 1.218 138 F CB -0.611 38.377 39.000 -0.021 0.000 0.984 138 F HN 0.183 nan 8.300 nan 0.000 0.472 139 A N -0.308 122.562 122.820 0.083 0.000 1.898 139 A HA -0.232 3.362 4.320 -1.210 0.000 0.216 139 A C 2.064 179.513 177.584 -0.226 0.000 1.181 139 A CA 1.651 53.624 52.037 -0.106 0.000 0.620 139 A CB -1.030 17.879 19.000 -0.152 0.000 0.819 139 A HN 0.525 nan 8.150 nan 0.000 0.442 140 Q N -0.215 119.478 119.800 -0.179 0.000 2.135 140 Q HA -0.128 3.486 4.340 -1.210 0.000 0.204 140 Q C 1.987 177.868 176.000 -0.197 0.000 0.981 140 Q CA 1.491 57.190 55.803 -0.175 0.000 0.856 140 Q CB -0.203 28.451 28.738 -0.140 0.000 0.902 140 Q HN 0.477 nan 8.270 nan 0.000 0.425 141 R N -0.164 120.194 120.500 -0.237 0.000 2.280 141 R HA -0.012 3.602 4.340 -1.210 0.000 0.207 141 R C 0.915 177.072 176.300 -0.239 0.000 1.043 141 R CA 0.679 56.575 56.100 -0.340 0.000 1.006 141 R CB 0.236 30.228 30.300 -0.513 0.000 0.885 141 R HN 0.488 nan 8.270 nan 0.000 0.467 142 Q N 0.080 119.756 119.800 -0.206 0.000 2.219 142 Q HA 0.130 3.744 4.340 -1.210 0.000 0.209 142 Q C 0.626 176.586 176.000 -0.065 0.000 0.854 142 Q CA -0.172 55.555 55.803 -0.127 0.000 0.960 142 Q CB 0.809 29.451 28.738 -0.160 0.000 1.116 142 Q HN 0.155 nan 8.270 nan 0.000 0.500 152 S N 2.452 118.160 115.700 0.014 0.000 2.576 152 S HA 0.617 4.361 4.470 -1.210 0.000 0.276 152 S C -0.257 174.364 174.600 0.035 0.000 1.339 152 S CA 0.033 58.247 58.200 0.024 0.000 1.039 152 S CB 0.702 63.923 63.200 0.035 0.000 0.902 152 S HN 0.516 nan 8.310 nan 0.000 0.516 153 N N 2.628 121.357 118.700 0.048 0.000 2.707 153 N HA 0.279 4.292 4.740 -1.210 0.000 0.249 153 N C -1.466 174.103 175.510 0.098 0.000 1.299 153 N CA -0.341 52.744 53.050 0.059 0.000 0.769 153 N CB 0.052 38.564 38.487 0.042 0.000 1.236 153 N HN 0.724 nan 8.380 nan 0.000 0.524 154 L N 1.478 122.773 121.223 0.120 0.000 2.305 154 L HA 0.598 4.212 4.340 -1.210 0.000 0.281 154 L C 0.459 177.420 176.870 0.152 0.000 1.085 154 L CA -0.368 54.594 54.840 0.204 0.000 0.813 154 L CB 1.160 43.371 42.059 0.253 0.000 1.157 154 L HN 0.579 nan 8.230 nan 0.000 0.436 155 S N 3.328 119.093 115.700 0.108 0.000 2.588 155 S HA 0.702 4.445 4.470 -1.210 0.000 0.269 155 S C -1.092 173.371 174.600 -0.228 0.000 1.157 155 S CA -0.912 57.263 58.200 -0.043 0.000 0.824 155 S CB 1.571 64.742 63.200 -0.049 0.000 1.126 155 S HN 0.411 nan 8.310 nan 0.000 0.464 156 I N 1.575 121.988 120.570 -0.261 0.000 2.509 156 I HA 0.602 4.045 4.170 -1.210 0.000 0.293 156 I C -1.134 174.867 176.117 -0.193 0.000 1.020 156 I CA -1.151 59.953 61.300 -0.326 0.000 1.088 156 I CB 2.169 39.946 38.000 -0.372 0.000 1.267 156 I HN 0.507 nan 8.210 nan 0.000 0.430 157 V N 5.230 125.039 119.914 -0.175 0.000 2.444 157 V HA 0.383 3.777 4.120 -1.210 0.000 0.294 157 V C -0.438 175.593 176.094 -0.104 0.000 1.022 157 V CA -0.792 61.436 62.300 -0.119 0.000 0.850 157 V CB 1.665 33.427 31.823 -0.103 0.000 0.992 157 V HN 0.624 nan 8.190 nan 0.000 0.426 158 N N 4.418 123.068 118.700 -0.083 0.000 2.419 158 N HA 0.415 4.429 4.740 -1.210 0.000 0.277 158 N C -0.800 174.676 175.510 -0.057 0.000 1.006 158 N CA -0.570 52.438 53.050 -0.070 0.000 0.923 158 N CB 2.119 40.568 38.487 -0.064 0.000 1.140 158 N HN 0.422 nan 8.380 nan 0.000 0.488 159 L N 2.751 123.944 121.223 -0.050 0.000 2.342 159 L HA 0.238 3.852 4.340 -1.210 0.000 0.285 159 L C 0.648 177.488 176.870 -0.049 0.000 1.095 159 L CA -0.046 54.767 54.840 -0.044 0.000 0.843 159 L CB -0.384 41.655 42.059 -0.034 0.000 1.201 159 L HN 0.545 nan 8.230 nan 0.000 0.445 160 C N 2.492 121.757 119.300 -0.058 0.000 2.108 160 C HA 0.526 4.260 4.460 -1.210 0.000 0.348 160 C C 0.463 175.410 174.990 -0.072 0.000 2.883 160 C CA -0.472 58.500 59.018 -0.077 0.000 1.843 160 C CB 1.539 29.230 27.740 -0.082 0.000 2.291 160 C HN 0.758 nan 8.230 nan 0.000 0.353 161 D N -1.299 119.049 120.400 -0.086 0.000 2.764 161 D HA 0.379 4.292 4.640 -1.210 0.000 0.227 161 D C 0.152 176.410 176.300 -0.071 0.000 1.347 161 D CA -0.149 53.813 54.000 -0.065 0.000 0.953 161 D CB 1.569 42.352 40.800 -0.029 0.000 1.476 161 D HN 0.534 nan 8.370 nan 0.000 0.585 162 A N 3.828 126.616 122.820 -0.055 0.000 2.125 162 A HA -0.095 3.498 4.320 -1.210 0.000 0.219 162 A C 1.531 179.101 177.584 -0.024 0.000 1.156 162 A CA 0.957 52.970 52.037 -0.040 0.000 0.671 162 A CB -0.180 18.802 19.000 -0.029 0.000 0.794 162 A HN 0.561 nan 8.150 nan 0.000 0.459 163 M N 0.327 119.917 119.600 -0.016 0.000 2.493 163 M HA 0.065 3.819 4.480 -1.210 0.000 0.244 163 M C 1.673 177.995 176.300 0.035 0.000 1.182 163 M CA 0.267 55.580 55.300 0.020 0.000 0.981 163 M CB -0.500 32.115 32.600 0.025 0.000 1.551 163 M HN 0.380 nan 8.290 nan 0.000 0.476 164 V N -1.706 118.196 119.914 -0.022 0.000 2.594 164 V HA -0.162 3.232 4.120 -1.210 0.000 0.253 164 V C 1.179 177.343 176.094 0.116 0.000 1.069 164 V CA 1.736 64.008 62.300 -0.045 0.000 1.082 164 V CB -0.658 30.930 31.823 -0.391 0.000 0.680 164 V HN 0.274 nan 8.190 nan 0.000 0.469 165 D N -0.154 120.298 120.400 0.088 0.000 2.349 165 D HA 0.139 4.053 4.640 -1.210 0.000 0.214 165 D C 0.737 177.105 176.300 0.113 0.000 1.063 165 D CA 0.393 54.476 54.000 0.139 0.000 0.847 165 D CB 0.444 41.305 40.800 0.102 0.000 0.933 165 D HN 0.621 nan 8.370 nan 0.000 0.513 166 Q N 0.974 120.838 119.800 0.106 0.000 3.048 166 Q HA 0.203 3.817 4.340 -1.210 0.000 0.337 166 Q C -2.484 173.592 176.000 0.127 0.000 0.845 166 Q CA -1.209 54.659 55.803 0.109 0.000 0.942 166 Q CB 2.251 31.049 28.738 0.100 0.000 1.454 166 Q HN 0.071 nan 8.270 nan 0.000 0.392 167 P HA 0.111 nan 4.420 nan 0.000 0.274 167 P C -0.192 177.205 177.300 0.161 0.000 1.237 167 P CA -0.401 62.793 63.100 0.156 0.000 0.793 167 P CB 0.975 32.787 31.700 0.188 0.000 0.977 168 C N 2.048 121.419 119.300 0.119 0.000 2.657 168 C HA 0.113 3.847 4.460 -1.210 0.000 0.420 168 C C 1.265 176.421 174.990 0.276 0.000 1.323 168 C CA -0.225 58.869 59.018 0.128 0.000 1.894 168 C CB -1.235 26.364 27.740 -0.236 0.000 2.681 168 C HN 0.596 nan 8.230 nan 0.000 0.613 169 M N 3.988 123.753 119.600 0.275 0.000 2.260 169 M HA 0.359 4.113 4.480 -1.210 0.000 0.348 169 M C 0.938 177.434 176.300 0.326 0.000 1.342 169 M CA 1.248 56.697 55.300 0.249 0.000 1.040 169 M CB -0.502 32.208 32.600 0.182 0.000 1.810 169 M HN 1.207 nan 8.290 nan 0.000 0.453 170 A N 4.133 127.078 122.820 0.209 0.000 2.952 170 A HA -0.208 3.386 4.320 -1.210 0.000 0.252 170 A C 0.105 177.675 177.584 -0.023 0.000 1.323 170 A CA 1.137 53.220 52.037 0.078 0.000 0.957 170 A CB -2.718 16.281 19.000 -0.002 0.000 1.130 170 A HN 0.783 nan 8.150 nan 0.000 0.799 171 F N 0.582 120.558 119.950 0.044 0.000 2.963 171 F HA 0.333 4.135 4.527 -1.208 0.000 0.321 171 F C 1.671 177.533 175.800 0.104 0.000 1.234 171 F CA 0.613 58.645 58.000 0.052 0.000 1.296 171 F CB 0.336 39.384 39.000 0.080 0.000 0.981 171 F HN 0.168 nan 8.300 nan 0.000 0.507 172 S N 0.234 116.028 115.700 0.157 0.000 2.353 172 S HA -0.179 3.564 4.470 -1.210 0.000 0.222 172 S C 2.252 176.907 174.600 0.091 0.000 1.035 172 S CA 1.370 59.637 58.200 0.111 0.000 1.025 172 S CB -0.222 63.009 63.200 0.052 0.000 0.902 172 S HN 0.466 nan 8.310 nan 0.000 0.440 173 L N -0.245 121.012 121.223 0.058 0.000 2.056 173 L HA -0.127 3.487 4.340 -1.210 0.000 0.207 173 L C 2.346 179.248 176.870 0.054 0.000 1.078 173 L CA 1.531 56.389 54.840 0.029 0.000 0.749 173 L CB -0.554 41.501 42.059 -0.006 0.000 0.901 173 L HN 0.367 nan 8.230 nan 0.000 0.433 174 Y N 0.980 121.286 120.300 0.010 0.000 2.081 174 Y HA -0.358 3.465 4.550 -1.212 0.000 0.280 174 Y C 2.520 178.492 175.900 0.120 0.000 1.163 174 Y CA 2.218 60.367 58.100 0.081 0.000 1.135 174 Y CB -0.534 38.064 38.460 0.230 0.000 0.970 174 Y HN 0.229 nan 8.280 nan 0.000 0.498 175 N N -0.263 118.478 118.700 0.069 0.000 2.166 175 N HA -0.217 3.797 4.740 -1.210 0.000 0.186 175 N C 1.863 177.398 175.510 0.041 0.000 1.019 175 N CA 1.649 54.715 53.050 0.027 0.000 0.856 175 N CB -0.187 38.420 38.487 0.199 0.000 0.993 175 N HN 0.471 nan 8.380 nan 0.000 0.426 176 M N 0.224 119.837 119.600 0.022 0.000 2.080 176 M HA -0.104 3.650 4.480 -1.210 0.000 0.260 176 M C 2.361 178.650 176.300 -0.017 0.000 1.068 176 M CA 1.842 57.145 55.300 0.005 0.000 1.109 176 M CB -0.563 32.029 32.600 -0.014 0.000 1.342 176 M HN 0.228 nan 8.290 nan 0.000 0.405 177 G N 0.348 109.100 108.800 -0.080 0.000 2.421 177 G HA2 -0.191 3.043 3.960 -1.210 0.000 0.216 177 G HA3 -0.191 3.043 3.960 -1.210 0.000 0.216 177 G C 1.654 176.471 174.900 -0.139 0.000 1.171 177 G CA 0.741 45.780 45.100 -0.102 0.000 0.775 177 G HN 0.228 nan 8.290 nan 0.000 0.543 178 K N 0.246 120.490 120.400 -0.261 0.000 2.097 178 K HA -0.031 3.562 4.320 -1.210 0.000 0.205 178 K C 2.074 178.576 176.600 -0.163 0.000 1.050 178 K CA 0.743 56.875 56.287 -0.259 0.000 0.938 178 K CB -0.636 31.617 32.500 -0.411 0.000 0.718 178 K HN 0.435 nan 8.250 nan 0.000 0.442 179 H N 0.385 119.381 119.070 -0.125 0.000 2.353 179 H HA -0.033 3.799 4.556 -1.207 0.000 0.300 179 H C 1.908 177.198 175.328 -0.065 0.000 1.090 179 H CA 1.490 57.493 56.048 -0.075 0.000 1.327 179 H CB 0.153 29.881 29.762 -0.057 0.000 1.383 179 H HN 0.192 nan 8.280 nan 0.000 0.508 180 A N 1.023 123.875 122.820 0.053 0.000 1.940 180 A HA -0.155 3.439 4.320 -1.210 0.000 0.219 180 A C 2.455 180.031 177.584 -0.014 0.000 1.176 180 A CA 1.244 53.283 52.037 0.004 0.000 0.631 180 A CB -0.689 18.297 19.000 -0.023 0.000 0.814 180 A HN 0.284 nan 8.150 nan 0.000 0.446 181 L N -0.216 120.986 121.223 -0.036 0.000 2.141 181 L HA -0.074 3.540 4.340 -1.210 0.000 0.209 181 L C 2.379 179.224 176.870 -0.041 0.000 1.094 181 L CA 1.525 56.341 54.840 -0.040 0.000 0.763 181 L CB -0.426 41.595 42.059 -0.064 0.000 0.908 181 L HN 0.165 nan 8.230 nan 0.000 0.437 182 V N -0.174 119.706 119.914 -0.056 0.000 2.295 182 V HA -0.232 3.162 4.120 -1.210 0.000 0.246 182 V C 2.609 178.692 176.094 -0.017 0.000 1.049 182 V CA 1.839 64.109 62.300 -0.050 0.000 1.024 182 V CB -1.639 30.137 31.823 -0.078 0.000 0.648 182 V HN 0.598 nan 8.190 nan 0.000 0.447 183 G N -0.098 108.701 108.800 -0.001 0.000 2.446 183 G HA2 -0.286 2.947 3.960 -1.210 0.000 0.217 183 G HA3 -0.286 2.947 3.960 -1.210 0.000 0.217 183 G C 1.594 176.501 174.900 0.011 0.000 1.168 183 G CA 1.284 46.389 45.100 0.007 0.000 0.771 183 G HN 0.439 nan 8.290 nan 0.000 0.551 184 L N 1.005 122.237 121.223 0.015 0.000 2.012 184 L HA -0.040 3.574 4.340 -1.210 0.000 0.210 184 L C 2.936 179.820 176.870 0.024 0.000 1.073 184 L CA 2.746 57.612 54.840 0.043 0.000 0.748 184 L CB -1.094 41.002 42.059 0.063 0.000 0.891 184 L HN 0.211 nan 8.230 nan 0.000 0.431 185 T N -0.582 113.972 114.554 -0.001 0.000 2.665 185 T HA -0.263 3.360 4.350 -1.210 0.000 0.268 185 T C 1.821 176.515 174.700 -0.009 0.000 1.035 185 T CA 2.046 64.136 62.100 -0.016 0.000 1.151 185 T CB -0.256 68.594 68.868 -0.030 0.000 0.862 185 T HN 0.505 nan 8.240 nan 0.000 0.438 186 Q N 0.472 120.271 119.800 -0.003 0.000 2.016 186 Q HA -0.035 3.579 4.340 -1.210 0.000 0.200 186 Q C 2.838 178.844 176.000 0.011 0.000 0.978 186 Q CA 1.438 57.241 55.803 0.001 0.000 0.833 186 Q CB -0.199 28.541 28.738 0.003 0.000 0.895 186 Q HN 0.375 nan 8.270 nan 0.000 0.427 187 S N 0.701 116.414 115.700 0.021 0.000 2.368 187 S HA -0.156 3.587 4.470 -1.210 0.000 0.225 187 S C 2.023 176.649 174.600 0.043 0.000 1.030 187 S CA 1.095 59.315 58.200 0.035 0.000 0.999 187 S CB -0.254 62.974 63.200 0.046 0.000 0.844 187 S HN 0.488 nan 8.310 nan 0.000 0.459 188 A N 1.375 124.220 122.820 0.041 0.000 1.929 188 A HA 0.252 3.846 4.320 -1.210 0.000 0.216 188 A C 2.328 179.926 177.584 0.024 0.000 1.176 188 A CA 1.451 53.509 52.037 0.035 0.000 0.628 188 A CB -0.986 18.025 19.000 0.017 0.000 0.816 188 A HN 0.487 nan 8.150 nan 0.000 0.444 189 A N -0.089 122.736 122.820 0.008 0.000 1.883 189 A HA -0.123 3.470 4.320 -1.210 0.000 0.217 189 A C 2.161 179.751 177.584 0.011 0.000 1.186 189 A CA 1.862 53.898 52.037 -0.001 0.000 0.624 189 A CB -0.709 18.280 19.000 -0.018 0.000 0.822 189 A HN 0.747 nan 8.150 nan 0.000 0.444 190 L N -0.299 120.933 121.223 0.015 0.000 2.017 190 L HA -0.136 3.478 4.340 -1.210 0.000 0.208 190 L C 2.316 179.213 176.870 0.044 0.000 1.073 190 L CA 2.756 57.608 54.840 0.019 0.000 0.745 190 L CB -0.489 41.581 42.059 0.019 0.000 0.894 190 L HN 0.592 nan 8.230 nan 0.000 0.432 191 E N -0.894 119.344 120.200 0.063 0.000 2.158 191 E HA -0.126 3.498 4.350 -1.210 0.000 0.191 191 E C 2.012 178.718 176.600 0.176 0.000 0.982 191 E CA 0.853 57.314 56.400 0.102 0.000 0.823 191 E CB -0.036 29.718 29.700 0.091 0.000 0.766 191 E HN 0.581 nan 8.360 nan 0.000 0.468 192 L N -0.059 121.253 121.223 0.148 0.000 2.567 192 L HA 0.216 3.830 4.340 -1.210 0.000 0.225 192 L C 2.316 179.327 176.870 0.236 0.000 1.119 192 L CA 0.273 55.248 54.840 0.224 0.000 0.871 192 L CB -0.016 42.102 42.059 0.098 0.000 1.036 192 L HN 0.143 nan 8.230 nan 0.000 0.459 193 A N 1.464 124.357 122.820 0.122 0.000 1.940 193 A HA -0.123 3.471 4.320 -1.210 0.000 0.219 193 A C -0.072 177.543 177.584 0.051 0.000 1.176 193 A CA 1.542 53.614 52.037 0.059 0.000 0.631 193 A CB -1.598 17.401 19.000 -0.001 0.000 0.814 193 A HN 0.285 nan 8.150 nan 0.000 0.446 194 P HA -0.118 nan 4.420 nan 0.000 0.222 194 P C 0.415 177.615 177.300 -0.166 0.000 1.147 194 P CA 0.945 63.979 63.100 -0.110 0.000 0.790 194 P CB -0.190 31.375 31.700 -0.224 0.000 0.780 195 Y N -1.467 118.842 120.300 0.015 0.000 2.490 195 Y HA 0.313 4.136 4.550 -1.212 0.000 0.281 195 Y C 1.933 177.850 175.900 0.028 0.000 1.174 195 Y CA 0.575 58.688 58.100 0.021 0.000 1.295 195 Y CB -0.647 37.830 38.460 0.028 0.000 1.062 195 Y HN -0.002 nan 8.280 nan 0.000 0.522 196 G N 0.808 109.697 108.800 0.149 0.000 2.143 196 G HA2 -0.301 2.933 3.960 -1.210 0.000 0.249 196 G HA3 -0.301 2.933 3.960 -1.210 0.000 0.249 196 G C 0.023 174.992 174.900 0.115 0.000 0.981 196 G CA 0.034 45.195 45.100 0.102 0.000 0.665 196 G HN 0.334 nan 8.290 nan 0.000 0.528 197 I N 1.335 121.996 120.570 0.152 0.000 2.312 197 I HA 0.366 3.810 4.170 -1.210 0.000 0.291 197 I C 0.998 177.158 176.117 0.073 0.000 1.031 197 I CA -0.649 60.740 61.300 0.148 0.000 1.293 197 I CB 0.790 38.916 38.000 0.210 0.000 1.403 197 I HN 0.025 nan 8.210 nan 0.000 0.484 198 R N 4.851 125.369 120.500 0.030 0.000 2.459 198 R HA 0.689 4.303 4.340 -1.210 0.000 0.281 198 R C -1.035 175.237 176.300 -0.047 0.000 1.050 198 R CA -0.681 55.408 56.100 -0.018 0.000 1.055 198 R CB 1.778 32.056 30.300 -0.037 0.000 1.045 198 R HN 0.350 nan 8.270 nan 0.000 0.495 199 V N 3.166 123.048 119.914 -0.053 0.000 2.524 199 V HA 0.368 3.762 4.120 -1.210 0.000 0.297 199 V C -0.612 175.446 176.094 -0.060 0.000 1.035 199 V CA -0.916 61.342 62.300 -0.071 0.000 0.867 199 V CB 1.546 33.334 31.823 -0.057 0.000 1.004 199 V HN 0.802 nan 8.190 nan 0.000 0.426 200 N N 2.052 120.712 118.700 -0.068 0.000 2.697 200 N HA 0.780 4.794 4.740 -1.210 0.000 0.272 200 N C -0.327 175.152 175.510 -0.050 0.000 1.381 200 N CA -0.371 52.649 53.050 -0.050 0.000 0.797 200 N CB 2.887 41.346 38.487 -0.046 0.000 1.523 200 N HN 0.807 nan 8.380 nan 0.000 0.518 201 G N -0.625 108.154 108.800 -0.035 0.000 2.605 201 G HA2 0.616 3.850 3.960 -1.210 0.000 0.296 201 G HA3 0.616 3.850 3.960 -1.210 0.000 0.296 201 G C -1.447 173.440 174.900 -0.021 0.000 1.304 201 G CA -0.335 44.743 45.100 -0.037 0.000 0.941 201 G HN 0.252 nan 8.290 nan 0.000 0.475 202 V N 0.277 120.175 119.914 -0.026 0.000 2.531 202 V HA 0.697 4.091 4.120 -1.210 0.000 0.301 202 V C 0.033 176.108 176.094 -0.033 0.000 1.034 202 V CA -0.685 61.604 62.300 -0.017 0.000 0.865 202 V CB 1.617 33.432 31.823 -0.013 0.000 0.995 202 V HN 1.178 nan 8.190 nan 0.000 0.424 203 A N 7.253 130.053 122.820 -0.032 0.000 2.508 203 A HA 0.818 4.412 4.320 -1.210 0.000 0.336 203 A C -2.754 174.803 177.584 -0.045 0.000 1.360 203 A CA -1.617 50.394 52.037 -0.044 0.000 0.841 203 A CB 0.503 19.475 19.000 -0.046 0.000 1.136 203 A HN 0.591 nan 8.150 nan 0.000 0.489 204 P HA 0.284 nan 4.420 nan 0.000 0.272 204 P C 0.973 178.229 177.300 -0.073 0.000 1.230 204 P CA 0.245 63.307 63.100 -0.064 0.000 0.788 204 P CB 1.252 32.901 31.700 -0.083 0.000 0.949 205 G N 0.252 109.010 108.800 -0.070 0.000 2.543 205 G HA2 0.181 3.415 3.960 -1.210 0.000 0.221 205 G HA3 0.181 3.415 3.960 -1.210 0.000 0.221 205 G C -0.547 174.275 174.900 -0.131 0.000 1.902 205 G CA 0.032 45.089 45.100 -0.072 0.000 0.838 205 G HN 0.423 nan 8.290 nan 0.000 0.650 206 V N 1.379 121.231 119.914 -0.103 0.000 2.328 206 V HA 0.564 3.957 4.120 -1.210 0.000 0.278 206 V C 0.312 176.341 176.094 -0.107 0.000 1.021 206 V CA -0.223 61.986 62.300 -0.150 0.000 0.838 206 V CB 0.803 32.578 31.823 -0.080 0.000 0.999 206 V HN 0.518 nan 8.190 nan 0.000 0.447 207 S N 4.729 120.346 115.700 -0.139 0.000 3.831 207 S HA 0.582 4.326 4.470 -1.210 0.000 0.222 207 S C 0.035 174.573 174.600 -0.104 0.000 1.036 207 S CA -0.663 57.477 58.200 -0.100 0.000 1.519 207 S CB 0.472 63.615 63.200 -0.096 0.000 1.039 207 S HN 0.524 nan 8.310 nan 0.000 0.690 208 L N 2.703 123.870 121.223 -0.093 0.000 2.534 208 L HA 0.160 3.774 4.340 -1.210 0.000 0.271 208 L C -0.386 176.423 176.870 -0.102 0.000 1.178 208 L CA -0.076 54.719 54.840 -0.076 0.000 0.907 208 L CB -0.285 41.739 42.059 -0.058 0.000 1.164 208 L HN 0.484 nan 8.230 nan 0.000 0.482 209 L N 5.540 126.717 121.223 -0.076 0.000 2.453 209 L HA 0.285 3.898 4.340 -1.210 0.000 0.261 209 L C -1.780 175.064 176.870 -0.043 0.000 1.179 209 L CA -1.698 53.093 54.840 -0.081 0.000 0.813 209 L CB 0.058 42.096 42.059 -0.035 0.000 1.110 209 L HN 0.415 nan 8.230 nan 0.000 0.466 210 P HA -0.076 nan 4.420 nan 0.000 0.266 210 P C 0.649 177.966 177.300 0.028 0.000 1.195 210 P CA -0.016 63.099 63.100 0.025 0.000 0.768 210 P CB 0.680 32.428 31.700 0.080 0.000 0.838 211 V N 3.084 123.015 119.914 0.029 0.000 2.392 211 V HA -0.273 3.121 4.120 -1.210 0.000 0.249 211 V C 1.897 178.009 176.094 0.030 0.000 1.059 211 V CA 2.718 65.032 62.300 0.024 0.000 1.051 211 V CB -1.138 30.698 31.823 0.021 0.000 0.658 211 V HN 0.680 nan 8.190 nan 0.000 0.455 212 A N -0.729 122.115 122.820 0.039 0.000 2.119 212 A HA 0.152 3.746 4.320 -1.210 0.000 0.216 212 A C 1.507 179.118 177.584 0.044 0.000 1.152 212 A CA 0.688 52.748 52.037 0.038 0.000 0.708 212 A CB -0.403 18.621 19.000 0.040 0.000 0.805 212 A HN 0.616 nan 8.150 nan 0.000 0.460 213 M N 1.361 120.993 119.600 0.053 0.000 2.269 213 M HA 0.298 4.052 4.480 -1.210 0.000 0.350 213 M C 0.702 177.037 176.300 0.059 0.000 1.429 213 M CA 0.010 55.350 55.300 0.067 0.000 1.063 213 M CB 0.295 32.943 32.600 0.079 0.000 1.841 213 M HN 0.310 nan 8.290 nan 0.000 0.455 214 G N 3.856 112.692 108.800 0.060 0.000 2.414 214 G HA2 -0.007 3.227 3.960 -1.210 0.000 0.236 214 G HA3 -0.007 3.227 3.960 -1.210 0.000 0.236 214 G C 0.570 175.504 174.900 0.056 0.000 1.293 214 G CA -0.501 44.629 45.100 0.051 0.000 0.869 214 G HN 0.899 nan 8.290 nan 0.000 0.556 215 E N 1.070 121.297 120.200 0.044 0.000 2.160 215 E HA -0.174 3.450 4.350 -1.210 0.000 0.195 215 E C 2.454 179.083 176.600 0.047 0.000 0.991 215 E CA 1.372 57.798 56.400 0.044 0.000 0.810 215 E CB 0.052 29.770 29.700 0.031 0.000 0.742 215 E HN 0.882 nan 8.360 nan 0.000 0.466 216 E N 1.066 121.290 120.200 0.041 0.000 2.150 216 E HA -0.221 3.403 4.350 -1.210 0.000 0.193 216 E C 1.856 178.483 176.600 0.045 0.000 0.985 216 E CA 1.201 57.621 56.400 0.034 0.000 0.814 216 E CB -0.243 29.471 29.700 0.023 0.000 0.752 216 E HN 0.410 nan 8.360 nan 0.000 0.466 217 E N 1.180 121.423 120.200 0.071 0.000 2.076 217 E HA -0.101 3.523 4.350 -1.210 0.000 0.190 217 E C 2.050 178.764 176.600 0.189 0.000 0.979 217 E CA 0.595 57.063 56.400 0.112 0.000 0.807 217 E CB 0.135 29.918 29.700 0.138 0.000 0.761 217 E HN 0.173 nan 8.360 nan 0.000 0.454 218 K N 0.542 121.040 120.400 0.163 0.000 2.074 218 K HA -0.181 3.413 4.320 -1.210 0.000 0.209 218 K C 1.743 178.442 176.600 0.165 0.000 1.048 218 K CA 1.648 58.041 56.287 0.177 0.000 0.926 218 K CB -0.111 32.449 32.500 0.100 0.000 0.713 218 K HN 0.159 nan 8.250 nan 0.000 0.444 219 D N 0.673 121.130 120.400 0.095 0.000 2.219 219 D HA -0.095 3.818 4.640 -1.210 0.000 0.205 219 D C 1.644 177.962 176.300 0.029 0.000 0.970 219 D CA 1.022 55.057 54.000 0.058 0.000 0.851 219 D CB 0.027 40.845 40.800 0.030 0.000 0.943 219 D HN 0.175 nan 8.370 nan 0.000 0.488 220 K N -0.554 119.844 120.400 -0.004 0.000 2.063 220 K HA -0.155 3.439 4.320 -1.210 0.000 0.208 220 K C 2.086 178.569 176.600 -0.195 0.000 1.048 220 K CA 1.065 57.270 56.287 -0.136 0.000 0.928 220 K CB -0.129 32.234 32.500 -0.228 0.000 0.713 220 K HN 0.245 nan 8.250 nan 0.000 0.442 221 W N 0.867 122.165 121.300 -0.004 0.000 2.443 221 W HA -0.001 3.933 4.660 -1.211 0.000 0.296 221 W C 2.323 178.833 176.519 -0.016 0.000 1.202 221 W CA 0.469 57.807 57.345 -0.011 0.000 1.312 221 W CB -0.077 29.375 29.460 -0.014 0.000 1.120 221 W HN -0.041 nan 8.180 nan 0.000 0.536 222 R N 0.311 120.935 120.500 0.206 0.000 2.091 222 R HA -0.140 3.474 4.340 -1.210 0.000 0.238 222 R C 2.099 178.436 176.300 0.062 0.000 1.136 222 R CA 1.552 57.719 56.100 0.112 0.000 0.959 222 R CB -0.506 29.840 30.300 0.077 0.000 0.856 222 R HN 0.145 nan 8.270 nan 0.000 0.437 223 R N 0.697 121.215 120.500 0.030 0.000 2.193 223 R HA -0.102 3.512 4.340 -1.210 0.000 0.229 223 R C 1.767 178.058 176.300 -0.014 0.000 1.110 223 R CA 1.095 57.193 56.100 -0.003 0.000 0.988 223 R CB -0.006 30.279 30.300 -0.025 0.000 0.871 223 R HN 0.239 nan 8.270 nan 0.000 0.458 224 K N 0.123 120.520 120.400 -0.006 0.000 2.366 224 K HA 0.036 3.630 4.320 -1.210 0.000 0.198 224 K C 0.314 176.922 176.600 0.013 0.000 1.044 224 K CA 0.389 56.668 56.287 -0.012 0.000 0.973 224 K CB 0.397 32.894 32.500 -0.004 0.000 0.767 224 K HN -0.074 nan 8.250 nan 0.000 0.475 225 V N 3.370 123.304 119.914 0.034 0.000 2.405 225 V HA 0.040 3.434 4.120 -1.210 0.000 0.264 225 V C -1.700 174.398 176.094 0.007 0.000 1.048 225 V CA -1.202 61.115 62.300 0.029 0.000 0.966 225 V CB 0.995 32.841 31.823 0.038 0.000 1.015 225 V HN 0.017 nan 8.190 nan 0.000 0.477 226 P HA -0.113 nan 4.420 nan 0.000 0.215 226 P C 0.583 177.879 177.300 -0.007 0.000 1.153 226 P CA 0.683 63.776 63.100 -0.011 0.000 0.853 226 P CB 0.200 31.891 31.700 -0.015 0.000 0.788 227 L N -0.355 120.866 121.223 -0.004 0.000 2.375 227 L HA 0.457 4.070 4.340 -1.210 0.000 0.276 227 L C 1.097 177.966 176.870 -0.002 0.000 1.162 227 L CA 0.401 55.239 54.840 -0.005 0.000 0.991 227 L CB -1.140 40.915 42.059 -0.007 0.000 1.315 227 L HN 0.290 nan 8.230 nan 0.000 0.431 228 G N 2.768 111.567 108.800 -0.002 0.000 2.175 228 G HA2 -0.327 2.906 3.960 -1.210 0.000 0.244 228 G HA3 -0.327 2.906 3.960 -1.210 0.000 0.244 228 G C 0.659 175.561 174.900 0.004 0.000 0.982 228 G CA -0.010 45.090 45.100 -0.000 0.000 0.641 228 G HN 0.569 nan 8.290 nan 0.000 0.527 229 R N -0.888 119.616 120.500 0.007 0.000 3.322 229 R HA -0.194 3.420 4.340 -1.210 0.000 0.253 229 R C 0.778 177.090 176.300 0.020 0.000 0.987 229 R CA 1.987 58.094 56.100 0.012 0.000 0.666 229 R CB -1.682 28.622 30.300 0.006 0.000 1.072 229 R HN 1.221 nan 8.270 nan 0.000 0.447 230 R N -0.900 119.612 120.500 0.021 0.000 2.739 230 R HA 0.429 4.043 4.340 -1.210 0.000 0.271 230 R C -0.622 175.691 176.300 0.021 0.000 1.010 230 R CA -1.239 54.874 56.100 0.022 0.000 0.897 230 R CB 1.327 31.634 30.300 0.011 0.000 1.236 230 R HN 0.077 nan 8.270 nan 0.000 0.466 231 E N 1.864 122.074 120.200 0.018 0.000 2.374 231 E HA 0.342 3.966 4.350 -1.210 0.000 0.260 231 E C -0.514 176.080 176.600 -0.011 0.000 1.101 231 E CA -0.489 55.912 56.400 0.001 0.000 0.907 231 E CB 1.081 30.775 29.700 -0.010 0.000 1.014 231 E HN 0.654 nan 8.360 nan 0.000 0.427 232 A N 2.158 124.964 122.820 -0.023 0.000 2.477 232 A HA 0.258 3.852 4.320 -1.210 0.000 0.246 232 A C 0.578 178.146 177.584 -0.027 0.000 1.078 232 A CA 0.056 52.078 52.037 -0.025 0.000 0.770 232 A CB -0.097 18.884 19.000 -0.032 0.000 1.011 232 A HN 0.735 nan 8.150 nan 0.000 0.494 233 S N 1.717 117.405 115.700 -0.020 0.000 2.600 233 S HA 0.422 4.166 4.470 -1.210 0.000 0.265 233 S C 1.300 175.886 174.600 -0.023 0.000 1.325 233 S CA -0.125 58.063 58.200 -0.019 0.000 1.002 233 S CB 1.031 64.223 63.200 -0.013 0.000 0.921 233 S HN 1.590 nan 8.310 nan 0.000 0.554 234 A N 0.933 123.739 122.820 -0.022 0.000 1.933 234 A HA -0.035 3.559 4.320 -1.210 0.000 0.218 234 A C 1.999 179.574 177.584 -0.016 0.000 1.175 234 A CA 1.634 53.658 52.037 -0.023 0.000 0.628 234 A CB -1.097 17.892 19.000 -0.020 0.000 0.814 234 A HN 0.891 nan 8.150 nan 0.000 0.444 235 E N 0.001 120.195 120.200 -0.010 0.000 2.106 235 E HA -0.175 3.449 4.350 -1.210 0.000 0.192 235 E C 2.185 178.782 176.600 -0.004 0.000 0.984 235 E CA 1.447 57.844 56.400 -0.004 0.000 0.806 235 E CB -0.268 29.431 29.700 -0.001 0.000 0.750 235 E HN 0.753 nan 8.360 nan 0.000 0.458 236 Q N -0.182 119.613 119.800 -0.009 0.000 2.124 236 Q HA -0.133 3.480 4.340 -1.210 0.000 0.202 236 Q C 1.929 177.923 176.000 -0.010 0.000 0.977 236 Q CA 0.878 56.675 55.803 -0.010 0.000 0.850 236 Q CB -0.039 28.690 28.738 -0.014 0.000 0.901 236 Q HN 0.273 nan 8.270 nan 0.000 0.429 237 I N 0.773 121.334 120.570 -0.016 0.000 2.179 237 I HA -0.238 3.205 4.170 -1.210 0.000 0.242 237 I C 2.376 178.488 176.117 -0.008 0.000 1.088 237 I CA 1.419 62.709 61.300 -0.017 0.000 1.357 237 I CB -1.664 36.320 38.000 -0.028 0.000 1.051 237 I HN 0.128 nan 8.210 nan 0.000 0.409 238 A N 0.630 123.445 122.820 -0.007 0.000 1.940 238 A HA -0.238 3.356 4.320 -1.210 0.000 0.219 238 A C 2.004 179.595 177.584 0.012 0.000 1.176 238 A CA 1.994 54.029 52.037 -0.003 0.000 0.631 238 A CB -0.686 18.312 19.000 -0.003 0.000 0.814 238 A HN 0.374 nan 8.150 nan 0.000 0.446 239 D N 0.040 120.450 120.400 0.018 0.000 2.133 239 D HA -0.126 3.788 4.640 -1.210 0.000 0.195 239 D C 2.189 178.530 176.300 0.069 0.000 0.997 239 D CA 1.626 55.647 54.000 0.036 0.000 0.840 239 D CB -0.358 40.453 40.800 0.019 0.000 0.947 239 D HN 0.461 nan 8.370 nan 0.000 0.452 240 A N 0.381 123.235 122.820 0.057 0.000 1.929 240 A HA -0.085 3.508 4.320 -1.210 0.000 0.216 240 A C 2.534 180.188 177.584 0.116 0.000 1.176 240 A CA 0.910 53.008 52.037 0.102 0.000 0.628 240 A CB -0.515 18.518 19.000 0.056 0.000 0.816 240 A HN 0.143 nan 8.150 nan 0.000 0.444 241 V N 0.675 120.616 119.914 0.045 0.000 2.295 241 V HA -0.245 3.148 4.120 -1.210 0.000 0.246 241 V C 2.428 178.520 176.094 -0.004 0.000 1.049 241 V CA 1.684 63.984 62.300 0.001 0.000 1.024 241 V CB -0.702 31.100 31.823 -0.036 0.000 0.648 241 V HN 0.499 nan 8.190 nan 0.000 0.447 242 I N -0.232 120.352 120.570 0.023 0.000 2.208 242 I HA -0.263 3.181 4.170 -1.210 0.000 0.245 242 I C 2.390 178.554 176.117 0.078 0.000 1.097 242 I CA 1.971 63.293 61.300 0.037 0.000 1.363 242 I CB -1.194 36.841 38.000 0.059 0.000 1.051 242 I HN 0.392 nan 8.210 nan 0.000 0.413 243 F N 1.807 121.756 119.950 -0.002 0.000 2.095 243 F HA -0.213 4.316 4.527 0.004 0.000 0.298 243 F C 2.373 178.178 175.800 0.008 0.000 1.104 243 F CA 1.661 59.665 58.000 0.006 0.000 1.232 243 F CB -0.620 38.381 39.000 0.003 0.000 0.987 243 F HN -0.071 nan 8.300 nan 0.000 0.475 244 L N 0.123 121.216 121.223 -0.217 0.000 2.141 244 L HA -0.148 3.466 4.340 -1.210 0.000 0.209 244 L C 2.345 179.066 176.870 -0.248 0.000 1.094 244 L CA 1.191 55.839 54.840 -0.321 0.000 0.763 244 L CB -0.659 41.337 42.059 -0.105 0.000 0.908 244 L HN 0.292 nan 8.230 nan 0.000 0.437 245 V N -4.034 115.788 119.914 -0.153 0.000 3.406 245 V HA 0.069 3.463 4.120 -1.210 0.000 0.263 245 V C 1.396 177.464 176.094 -0.043 0.000 1.172 245 V CA 0.244 62.490 62.300 -0.089 0.000 1.140 245 V CB -0.647 31.120 31.823 -0.094 0.000 0.784 245 V HN 0.386 nan 8.190 nan 0.000 0.467 246 S N 0.862 116.502 115.700 -0.100 0.000 2.624 246 S HA 0.502 4.245 4.470 -1.210 0.000 0.263 246 S C 1.486 176.040 174.600 -0.076 0.000 1.287 246 S CA 0.219 58.389 58.200 -0.049 0.000 0.990 246 S CB 0.960 64.144 63.200 -0.027 0.000 0.950 246 S HN 0.624 nan 8.310 nan 0.000 0.561 247 G N 0.259 109.046 108.800 -0.023 0.000 2.498 247 G HA2 -0.063 3.171 3.960 -1.210 0.000 0.219 247 G HA3 -0.063 3.171 3.960 -1.210 0.000 0.219 247 G C 1.076 175.966 174.900 -0.016 0.000 1.119 247 G CA 0.505 45.596 45.100 -0.015 0.000 0.766 247 G HN 0.708 nan 8.290 nan 0.000 0.552 248 S N 0.038 115.724 115.700 -0.024 0.000 2.603 248 S HA 0.350 4.094 4.470 -1.210 0.000 0.220 248 S C 1.630 176.188 174.600 -0.070 0.000 0.967 248 S CA 0.441 58.663 58.200 0.037 0.000 0.920 248 S CB 0.365 63.689 63.200 0.208 0.000 0.773 248 S HN 0.523 nan 8.310 nan 0.000 0.529 249 A N 0.462 123.122 122.820 -0.267 0.000 2.631 249 A HA 0.336 3.930 4.320 -1.210 0.000 0.294 249 A C 1.131 178.644 177.584 -0.120 0.000 1.156 249 A CA -0.362 51.469 52.037 -0.343 0.000 0.963 249 A CB 0.075 18.622 19.000 -0.756 0.000 1.202 249 A HN 0.312 nan 8.150 nan 0.000 0.523 250 Q N -1.498 118.288 119.800 -0.023 0.000 2.482 250 Q HA -0.012 3.602 4.340 -1.210 0.000 0.209 250 Q C 0.632 176.692 176.000 0.101 0.000 0.961 250 Q CA 0.789 56.605 55.803 0.023 0.000 0.945 250 Q CB -0.030 28.729 28.738 0.034 0.000 1.012 250 Q HN 0.812 nan 8.270 nan 0.000 0.515 251 Y N -0.154 120.133 120.300 -0.022 0.000 2.467 251 Y HA 0.245 4.063 4.550 -1.220 0.000 0.250 251 Y C 0.134 176.032 175.900 -0.003 0.000 1.155 251 Y CA -0.302 57.796 58.100 -0.004 0.000 1.249 251 Y CB 0.787 39.253 38.460 0.009 0.000 1.146 251 Y HN -0.108 nan 8.280 nan 0.000 0.524 252 I N 1.120 121.707 120.570 0.029 0.000 2.312 252 I HA 0.221 3.664 4.170 -1.210 0.000 0.291 252 I C 0.089 176.166 176.117 -0.066 0.000 1.031 252 I CA 0.045 61.340 61.300 -0.009 0.000 1.293 252 I CB 0.980 38.984 38.000 0.007 0.000 1.403 252 I HN -0.064 nan 8.210 nan 0.000 0.484 253 T N 3.640 118.144 114.554 -0.084 0.000 2.923 253 T HA 0.536 4.160 4.350 -1.210 0.000 0.311 253 T C 0.404 175.071 174.700 -0.055 0.000 1.183 253 T CA 0.298 62.354 62.100 -0.073 0.000 1.020 253 T CB 1.510 70.326 68.868 -0.087 0.000 1.165 253 T HN 0.930 nan 8.240 nan 0.000 0.482 254 G N 2.377 111.154 108.800 -0.039 0.000 2.153 254 G HA2 -0.203 3.030 3.960 -1.210 0.000 0.252 254 G HA3 -0.203 3.030 3.960 -1.210 0.000 0.252 254 G C 0.084 174.975 174.900 -0.016 0.000 0.994 254 G CA 0.440 45.524 45.100 -0.026 0.000 0.698 254 G HN 0.930 nan 8.290 nan 0.000 0.521 255 S N -0.404 115.289 115.700 -0.010 0.000 2.489 255 S HA 0.733 4.477 4.470 -1.210 0.000 0.291 255 S C 0.191 174.793 174.600 0.003 0.000 1.151 255 S CA -0.474 57.730 58.200 0.007 0.000 1.082 255 S CB 1.632 64.851 63.200 0.031 0.000 1.019 255 S HN 0.369 nan 8.310 nan 0.000 0.492 256 I N 3.262 123.833 120.570 0.002 0.000 2.382 256 I HA 0.384 3.827 4.170 -1.210 0.000 0.286 256 I C -0.715 175.406 176.117 0.007 0.000 1.002 256 I CA -0.377 60.920 61.300 -0.005 0.000 1.135 256 I CB 1.088 39.073 38.000 -0.025 0.000 1.288 256 I HN 0.455 nan 8.210 nan 0.000 0.448 257 I N 6.893 127.473 120.570 0.018 0.000 2.312 257 I HA 0.223 3.666 4.170 -1.210 0.000 0.291 257 I C 0.280 176.398 176.117 0.003 0.000 1.031 257 I CA -0.632 60.682 61.300 0.024 0.000 1.293 257 I CB 0.511 38.545 38.000 0.057 0.000 1.403 257 I HN 0.447 nan 8.210 nan 0.000 0.484 258 K N 5.223 125.620 120.400 -0.005 0.000 2.350 258 K HA 0.299 3.893 4.320 -1.210 0.000 0.279 258 K C -0.543 176.048 176.600 -0.015 0.000 1.027 258 K CA -0.190 56.089 56.287 -0.014 0.000 0.969 258 K CB 1.291 33.783 32.500 -0.013 0.000 0.954 258 K HN 0.361 nan 8.250 nan 0.000 0.474 259 V N 4.173 124.075 119.914 -0.020 0.000 2.313 259 V HA 0.042 3.436 4.120 -1.210 0.000 0.262 259 V C -0.261 175.818 176.094 -0.025 0.000 1.011 259 V CA -0.446 61.841 62.300 -0.021 0.000 0.858 259 V CB 0.408 32.218 31.823 -0.020 0.000 1.104 259 V HN 0.901 nan 8.190 nan 0.000 0.456 260 D N 1.402 121.791 120.400 -0.019 0.000 2.539 260 D HA 0.151 4.065 4.640 -1.210 0.000 0.232 260 D C 1.351 177.648 176.300 -0.006 0.000 1.256 260 D CA 0.395 54.386 54.000 -0.016 0.000 0.810 260 D CB 0.689 41.481 40.800 -0.013 0.000 1.090 260 D HN 0.593 nan 8.370 nan 0.000 0.519 261 G N 0.625 109.420 108.800 -0.009 0.000 2.233 261 G HA2 -0.119 3.115 3.960 -1.210 0.000 0.270 261 G HA3 -0.119 3.115 3.960 -1.210 0.000 0.270 261 G C 1.277 176.176 174.900 -0.002 0.000 1.011 261 G CA 0.790 45.886 45.100 -0.005 0.000 0.762 261 G HN 1.447 nan 8.290 nan 0.000 0.511 262 G N -1.788 107.010 108.800 -0.002 0.000 2.159 262 G HA2 -0.172 3.062 3.960 -1.210 0.000 0.256 262 G HA3 -0.172 3.062 3.960 -1.210 0.000 0.256 262 G C 1.173 176.077 174.900 0.005 0.000 0.977 262 G CA 1.047 46.146 45.100 -0.001 0.000 0.652 262 G HN 1.587 nan 8.290 nan 0.000 0.531 263 L N 2.071 123.303 121.223 0.015 0.000 2.043 263 L HA -0.021 3.593 4.340 -1.210 0.000 0.212 263 L C 2.885 179.777 176.870 0.036 0.000 1.075 263 L CA 3.400 58.261 54.840 0.034 0.000 0.752 263 L CB -0.633 41.461 42.059 0.059 0.000 0.891 263 L HN 0.828 nan 8.230 nan 0.000 0.432 264 S N -1.672 114.046 115.700 0.029 0.000 2.515 264 S HA -0.068 3.676 4.470 -1.210 0.000 0.231 264 S C 1.767 176.385 174.600 0.030 0.000 0.987 264 S CA 0.833 59.053 58.200 0.033 0.000 0.936 264 S CB -0.736 62.477 63.200 0.022 0.000 0.766 264 S HN 0.526 nan 8.310 nan 0.000 0.528 265 L N 1.296 122.530 121.223 0.018 0.000 2.558 265 L HA 0.258 3.872 4.340 -1.210 0.000 0.225 265 L C -0.046 176.828 176.870 0.006 0.000 1.128 265 L CA -0.098 54.752 54.840 0.017 0.000 0.868 265 L CB -0.022 42.043 42.059 0.009 0.000 1.006 265 L HN 0.184 nan 8.230 nan 0.000 0.454 266 V N 0.725 120.631 119.914 -0.014 0.000 2.385 266 V HA 0.082 3.475 4.120 -1.210 0.000 0.269 266 V C 0.130 176.188 176.094 -0.060 0.000 1.043 266 V CA -0.851 61.394 62.300 -0.092 0.000 0.906 266 V CB 0.319 32.085 31.823 -0.094 0.000 0.995 266 V HN 0.366 nan 8.190 nan 0.000 0.467 267 H N 3.616 122.695 119.070 0.015 0.000 2.745 267 H HA 0.659 4.489 4.556 -1.210 0.000 0.373 267 H C 0.478 175.810 175.328 0.007 0.000 1.226 267 H CA 0.083 56.140 56.048 0.014 0.000 1.435 267 H CB 0.369 30.137 29.762 0.011 0.000 1.461 267 H HN 0.722 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.964 122.820 0.240 0.000 2.254 268 A HA 0.000 3.594 4.320 -1.210 0.000 0.244 268 A CA 0.000 52.126 52.037 0.148 0.000 0.836 268 A CB 0.000 19.058 19.000 0.096 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486