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 3i3y_1_A DATA FIRST_RESID -1 DATA SEQUENCE LXXRVYVTGN ITVDETWSIP DIPKKGASIH GVKVSQDIGG KGANQAIILS DATA SEQUENCE RCGIETRLIA ATGNDSNGAW IRQQIKNEPL XLLPDGHFNQ HSDTSIILNS DATA SEQUENCE ADGDNAIITT TAAADTFSLD EXIPHXADAV AGDILLQQGN FSLDKTRALF DATA SEQUENCE QYARSRGXTT VFNPSPVNPD FCHLWPLIDI AVVNESEAEL LQPYGVKTLV DATA SEQUENCE ITQGAAGAWL VQEGQRQFCP AVPAEALDTT GAGDTFLAVX LASALLRGVA DATA SEQUENCE PDALALAHAS RAAAITVSRR GTLSAFPGSR ELAALLT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.900 176.870 0.050 0.000 1.165 -1 L CA 0.000 54.870 54.840 0.050 0.000 0.813 -1 L CB 0.000 42.085 42.059 0.043 0.000 0.961 3 V N 2.426 122.320 119.914 -0.033 0.000 2.448 3 V HA 0.464 4.584 4.120 -0.000 0.000 0.295 3 V C -1.296 174.749 176.094 -0.081 0.000 1.025 3 V CA -0.697 61.628 62.300 0.041 0.000 0.859 3 V CB 1.395 33.235 31.823 0.029 0.000 0.988 3 V HN 0.541 nan 8.190 nan 0.000 0.431 4 Y N 3.326 123.669 120.300 0.072 0.000 2.342 4 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 4 Y C 0.089 176.039 175.900 0.082 0.000 0.965 4 Y CA -0.857 57.290 58.100 0.078 0.000 1.159 4 Y CB 1.890 40.404 38.460 0.091 0.000 1.157 4 Y HN 0.367 nan 8.280 nan 0.000 0.486 5 V N 3.595 123.609 119.914 0.167 0.000 2.294 5 V HA 0.219 4.338 4.120 -0.000 0.000 0.272 5 V C 0.105 176.301 176.094 0.170 0.000 1.027 5 V CA -0.661 61.726 62.300 0.145 0.000 0.823 5 V CB 1.031 32.907 31.823 0.088 0.000 1.030 5 V HN 0.765 nan 8.190 nan 0.000 0.457 6 T N 4.987 119.655 114.554 0.190 0.000 2.782 6 T HA 0.629 4.979 4.350 -0.000 0.000 0.298 6 T C 0.594 175.485 174.700 0.318 0.000 0.944 6 T CA 0.591 62.846 62.100 0.258 0.000 1.001 6 T CB 0.429 69.400 68.868 0.172 0.000 0.932 6 T HN 1.006 nan 8.240 nan 0.000 0.524 7 G N 3.385 112.357 108.800 0.286 0.000 2.694 7 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 7 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 7 G C -1.247 173.645 174.900 -0.013 0.000 1.205 7 G CA -0.897 44.217 45.100 0.023 0.000 0.891 7 G HN 0.705 nan 8.290 nan 0.000 0.515 8 N N -1.622 117.015 118.700 -0.105 0.000 2.457 8 N HA 0.748 5.488 4.740 -0.000 0.000 0.290 8 N C -1.276 174.211 175.510 -0.038 0.000 1.232 8 N CA -0.886 52.117 53.050 -0.078 0.000 0.852 8 N CB 3.014 41.425 38.487 -0.126 0.000 1.313 8 N HN 0.583 nan 8.380 nan 0.000 0.522 9 I N -0.032 120.509 120.570 -0.048 0.000 2.656 9 I HA 0.412 4.581 4.170 -0.000 0.000 0.292 9 I C -1.331 174.757 176.117 -0.048 0.000 1.144 9 I CA -0.082 61.196 61.300 -0.037 0.000 1.038 9 I CB 2.311 40.279 38.000 -0.053 0.000 1.244 9 I HN 0.710 nan 8.210 nan 0.000 0.420 10 T N 5.177 119.728 114.554 -0.004 0.000 2.887 10 T HA 0.566 4.915 4.350 -0.000 0.000 0.292 10 T C -1.358 173.382 174.700 0.068 0.000 1.087 10 T CA -0.494 61.615 62.100 0.015 0.000 1.009 10 T CB 2.229 71.118 68.868 0.034 0.000 1.203 10 T HN 0.249 nan 8.240 nan 0.000 0.518 11 V N 2.509 122.469 119.914 0.076 0.000 2.407 11 V HA 0.378 4.498 4.120 -0.000 0.000 0.291 11 V C -1.105 175.016 176.094 0.045 0.000 1.018 11 V CA -0.844 61.508 62.300 0.087 0.000 0.842 11 V CB 1.622 33.470 31.823 0.042 0.000 0.996 11 V HN 0.807 nan 8.190 nan 0.000 0.426 12 D N 4.463 124.889 120.400 0.044 0.000 2.329 12 D HA 0.385 5.025 4.640 -0.000 0.000 0.232 12 D C -0.133 176.179 176.300 0.020 0.000 1.088 12 D CA -0.235 53.790 54.000 0.041 0.000 0.835 12 D CB 1.785 42.616 40.800 0.052 0.000 1.078 12 D HN 0.564 nan 8.370 nan 0.000 0.495 13 E N 0.867 121.102 120.200 0.059 0.000 2.156 13 E HA 0.333 4.683 4.350 -0.000 0.000 0.279 13 E C -0.449 176.272 176.600 0.201 0.000 0.965 13 E CA -0.586 55.872 56.400 0.098 0.000 0.789 13 E CB 1.618 31.444 29.700 0.211 0.000 1.098 13 E HN 0.123 nan 8.360 nan 0.000 0.397 14 T N 2.934 117.552 114.554 0.107 0.000 2.749 14 T HA 0.273 4.623 4.350 -0.000 0.000 0.287 14 T C -1.075 173.701 174.700 0.127 0.000 0.970 14 T CA -0.553 61.626 62.100 0.132 0.000 0.980 14 T CB 0.229 69.122 68.868 0.042 0.000 0.924 14 T HN 0.278 nan 8.240 nan 0.000 0.456 15 W N 2.092 123.376 121.300 -0.027 0.000 2.529 15 W HA 0.546 5.206 4.660 -0.000 0.000 0.321 15 W C 0.335 176.845 176.519 -0.013 0.000 1.047 15 W CA -0.810 56.522 57.345 -0.022 0.000 1.216 15 W CB 1.446 30.893 29.460 -0.021 0.000 1.357 15 W HN 0.495 nan 8.180 nan 0.000 0.489 16 S N 5.632 121.428 115.700 0.159 0.000 2.422 16 S HA 0.742 5.212 4.470 -0.000 0.000 0.308 16 S C -0.586 174.090 174.600 0.126 0.000 1.097 16 S CA -0.569 57.693 58.200 0.104 0.000 1.099 16 S CB -0.470 62.753 63.200 0.037 0.000 0.976 16 S HN 0.400 nan 8.310 nan 0.000 0.471 17 I N 2.156 122.794 120.570 0.114 0.000 2.892 17 I HA 0.585 4.755 4.170 -0.000 0.000 0.306 17 I C -2.445 173.711 176.117 0.065 0.000 1.078 17 I CA -3.056 58.305 61.300 0.102 0.000 1.032 17 I CB 1.756 39.815 38.000 0.098 0.000 1.229 17 I HN 0.259 nan 8.210 nan 0.000 0.435 18 P HA -0.030 nan 4.420 nan 0.000 0.218 18 P C -0.603 176.715 177.300 0.031 0.000 1.149 18 P CA 1.357 64.482 63.100 0.042 0.000 0.817 18 P CB 0.069 31.794 31.700 0.043 0.000 0.785 19 D N -3.242 117.176 120.400 0.029 0.000 2.884 19 D HA 0.077 4.717 4.640 -0.000 0.000 0.255 19 D C -1.174 175.132 176.300 0.011 0.000 1.142 19 D CA -0.594 53.417 54.000 0.018 0.000 0.726 19 D CB 0.159 40.967 40.800 0.013 0.000 1.436 19 D HN -0.262 nan 8.370 nan 0.000 0.441 20 I N 2.949 123.521 120.570 0.003 0.000 2.662 20 I HA 0.172 4.341 4.170 -0.000 0.000 0.285 20 I C -1.400 174.707 176.117 -0.015 0.000 1.161 20 I CA -0.935 60.360 61.300 -0.010 0.000 1.415 20 I CB 0.210 38.202 38.000 -0.014 0.000 1.385 20 I HN 0.248 nan 8.210 nan 0.000 0.552 21 P HA 0.053 nan 4.420 nan 0.000 0.269 21 P C -0.621 176.662 177.300 -0.028 0.000 1.215 21 P CA -0.286 62.798 63.100 -0.028 0.000 0.780 21 P CB 1.050 32.726 31.700 -0.041 0.000 0.898 22 K N 1.419 121.804 120.400 -0.025 0.000 2.117 22 K HA 0.094 4.414 4.320 -0.000 0.000 0.240 22 K C 1.625 178.209 176.600 -0.028 0.000 1.031 22 K CA -0.493 55.781 56.287 -0.023 0.000 0.909 22 K CB 0.480 32.969 32.500 -0.018 0.000 1.097 22 K HN 0.207 nan 8.250 nan 0.000 0.492 23 K N 0.151 120.535 120.400 -0.026 0.000 2.032 23 K HA -0.211 4.108 4.320 -0.000 0.000 0.218 23 K C 1.694 178.276 176.600 -0.029 0.000 1.054 23 K CA 2.150 58.420 56.287 -0.028 0.000 0.941 23 K CB -0.441 32.045 32.500 -0.023 0.000 0.720 23 K HN 0.822 nan 8.250 nan 0.000 0.449 24 G N 0.139 108.923 108.800 -0.025 0.000 2.813 24 G HA2 0.143 4.102 3.960 -0.000 0.000 0.209 24 G HA3 0.143 4.102 3.960 -0.000 0.000 0.209 24 G C 0.312 175.194 174.900 -0.030 0.000 1.150 24 G CA 0.360 45.444 45.100 -0.026 0.000 0.785 24 G HN 0.387 nan 8.290 nan 0.000 0.535 25 A N -0.111 122.690 122.820 -0.033 0.000 2.366 25 A HA 0.610 4.930 4.320 -0.000 0.000 0.250 25 A C 0.433 177.987 177.584 -0.051 0.000 1.099 25 A CA 0.278 52.292 52.037 -0.038 0.000 0.794 25 A CB 0.594 19.573 19.000 -0.034 0.000 1.056 25 A HN 0.525 nan 8.150 nan 0.000 0.499 26 S N 0.091 115.752 115.700 -0.065 0.000 2.775 26 S HA 0.563 5.033 4.470 -0.000 0.000 0.277 26 S C -0.586 173.931 174.600 -0.138 0.000 1.156 26 S CA -0.595 57.550 58.200 -0.091 0.000 1.081 26 S CB -0.250 62.897 63.200 -0.087 0.000 1.054 26 S HN 1.002 nan 8.310 nan 0.000 0.482 27 I N 1.228 121.715 120.570 -0.138 0.000 3.067 27 I HA 0.692 4.862 4.170 -0.000 0.000 0.312 27 I C -0.593 175.405 176.117 -0.199 0.000 1.073 27 I CA -1.072 60.130 61.300 -0.164 0.000 1.016 27 I CB 1.484 39.453 38.000 -0.051 0.000 1.227 27 I HN 0.474 nan 8.210 nan 0.000 0.456 28 H N 1.114 120.212 119.070 0.048 0.000 2.481 28 H HA 0.723 5.279 4.556 -0.000 0.000 0.339 28 H C -0.069 175.316 175.328 0.095 0.000 1.131 28 H CA -0.306 55.782 56.048 0.066 0.000 1.301 28 H CB 1.886 31.674 29.762 0.043 0.000 1.476 28 H HN 0.955 nan 8.280 nan 0.000 0.529 29 G N 0.134 109.100 108.800 0.275 0.000 2.694 29 G HA2 0.478 4.438 3.960 -0.000 0.000 0.290 29 G HA3 0.478 4.438 3.960 -0.000 0.000 0.290 29 G C -1.487 173.503 174.900 0.149 0.000 1.386 29 G CA -0.489 44.767 45.100 0.261 0.000 0.872 29 G HN 0.453 nan 8.290 nan 0.000 0.475 30 V N 0.568 120.514 119.914 0.053 0.000 2.483 30 V HA 0.419 4.539 4.120 -0.000 0.000 0.297 30 V C 0.028 175.924 176.094 -0.329 0.000 1.027 30 V CA -0.918 61.306 62.300 -0.126 0.000 0.855 30 V CB 1.709 33.485 31.823 -0.077 0.000 0.995 30 V HN 0.752 nan 8.190 nan 0.000 0.424 31 K N 3.902 123.913 120.400 -0.648 0.000 2.150 31 K HA 0.274 4.594 4.320 -0.000 0.000 0.261 31 K C 0.788 177.110 176.600 -0.463 0.000 1.127 31 K CA -0.071 55.656 56.287 -0.932 0.000 0.989 31 K CB 1.015 32.776 32.500 -1.233 0.000 1.475 31 K HN 0.603 nan 8.250 nan 0.000 0.391 32 V N 2.534 122.266 119.914 -0.304 0.000 2.346 32 V HA -0.053 4.067 4.120 -0.000 0.000 0.244 32 V C 0.418 176.423 176.094 -0.148 0.000 1.037 32 V CA 1.969 64.164 62.300 -0.175 0.000 1.029 32 V CB 0.221 31.983 31.823 -0.101 0.000 0.663 32 V HN 0.789 nan 8.190 nan 0.000 0.454 33 S N -0.553 115.063 115.700 -0.141 0.000 2.627 33 S HA 0.659 5.129 4.470 -0.000 0.000 0.283 33 S C -0.895 173.633 174.600 -0.121 0.000 1.127 33 S CA -0.650 57.489 58.200 -0.102 0.000 0.863 33 S CB 2.116 65.286 63.200 -0.050 0.000 1.121 33 S HN 0.577 nan 8.310 nan 0.000 0.479 34 Q N 0.646 120.381 119.800 -0.108 0.000 2.280 34 Q HA 0.416 4.755 4.340 -0.000 0.000 0.259 34 Q C -2.201 173.782 176.000 -0.028 0.000 0.964 34 Q CA -0.420 55.274 55.803 -0.182 0.000 0.844 34 Q CB 1.454 29.930 28.738 -0.438 0.000 1.334 34 Q HN 0.865 nan 8.270 nan 0.000 0.423 35 D N 3.828 124.258 120.400 0.049 0.000 2.547 35 D HA 0.420 5.060 4.640 -0.000 0.000 0.231 35 D C -0.207 176.263 176.300 0.284 0.000 1.099 35 D CA -0.599 53.528 54.000 0.213 0.000 0.901 35 D CB 1.794 42.643 40.800 0.081 0.000 1.478 35 D HN 0.514 nan 8.370 nan 0.000 0.471 36 I N 1.120 121.878 120.570 0.314 0.000 2.496 36 I HA 0.319 4.489 4.170 -0.000 0.000 0.285 36 I C 0.987 177.194 176.117 0.150 0.000 1.080 36 I CA 0.293 61.741 61.300 0.247 0.000 1.404 36 I CB 1.015 39.092 38.000 0.128 0.000 1.403 36 I HN 0.401 nan 8.210 nan 0.000 0.539 37 G N 3.331 112.206 108.800 0.125 0.000 3.251 37 G HA2 0.746 4.706 3.960 -0.000 0.000 0.248 37 G HA3 0.746 4.706 3.960 -0.000 0.000 0.248 37 G C -0.433 174.516 174.900 0.081 0.000 1.320 37 G CA -0.564 44.600 45.100 0.106 0.000 0.982 37 G HN 0.958 nan 8.290 nan 0.000 0.575 38 G N -0.934 107.906 108.800 0.065 0.000 3.421 38 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 38 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 38 G C 0.427 175.350 174.900 0.038 0.000 1.056 38 G CA 0.249 45.369 45.100 0.033 0.000 0.891 38 G HN 0.713 nan 8.290 nan 0.000 0.514 39 K N 1.174 121.587 120.400 0.021 0.000 2.152 39 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 39 K C 2.732 179.338 176.600 0.010 0.000 1.048 39 K CA 1.662 57.961 56.287 0.019 0.000 0.933 39 K CB -0.017 32.489 32.500 0.011 0.000 0.721 39 K HN 0.697 nan 8.250 nan 0.000 0.447 40 G N 1.413 110.214 108.800 0.000 0.000 2.414 40 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.215 40 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.215 40 G C 1.664 176.575 174.900 0.019 0.000 1.188 40 G CA 0.890 45.996 45.100 0.010 0.000 0.783 40 G HN 0.351 nan 8.290 nan 0.000 0.537 41 A N 1.068 123.901 122.820 0.023 0.000 1.898 41 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 41 A C 2.295 179.905 177.584 0.043 0.000 1.181 41 A CA 1.942 53.998 52.037 0.032 0.000 0.620 41 A CB -0.476 18.545 19.000 0.036 0.000 0.819 41 A HN 0.341 nan 8.150 nan 0.000 0.442 42 N N 0.055 118.789 118.700 0.057 0.000 2.043 42 N HA -0.185 4.555 4.740 -0.000 0.000 0.193 42 N C 1.937 177.376 175.510 -0.119 0.000 1.037 42 N CA 1.856 54.925 53.050 0.032 0.000 0.851 42 N CB -0.557 37.965 38.487 0.058 0.000 1.027 42 N HN 0.673 nan 8.380 nan 0.000 0.422 43 Q N 0.210 119.963 119.800 -0.078 0.000 2.050 43 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 43 Q C 2.136 178.100 176.000 -0.060 0.000 0.980 43 Q CA 1.628 57.382 55.803 -0.082 0.000 0.840 43 Q CB -0.211 28.512 28.738 -0.025 0.000 0.898 43 Q HN 0.413 nan 8.270 nan 0.000 0.424 44 A N 0.844 123.651 122.820 -0.023 0.000 1.908 44 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 44 A C 2.051 179.618 177.584 -0.027 0.000 1.181 44 A CA 1.279 53.307 52.037 -0.015 0.000 0.627 44 A CB -0.703 18.299 19.000 0.003 0.000 0.818 44 A HN 0.323 nan 8.150 nan 0.000 0.445 45 I N -0.418 120.141 120.570 -0.018 0.000 2.179 45 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 45 I C 2.288 178.389 176.117 -0.026 0.000 1.088 45 I CA 1.436 62.736 61.300 0.001 0.000 1.357 45 I CB -0.255 37.787 38.000 0.071 0.000 1.051 45 I HN 0.317 nan 8.210 nan 0.000 0.409 46 I N 0.103 120.613 120.570 -0.100 0.000 2.315 46 I HA -0.273 3.896 4.170 -0.000 0.000 0.248 46 I C 2.402 178.467 176.117 -0.087 0.000 1.117 46 I CA 1.210 62.430 61.300 -0.133 0.000 1.404 46 I CB -0.221 37.605 38.000 -0.289 0.000 1.071 46 I HN 0.193 nan 8.210 nan 0.000 0.419 47 L N 0.460 121.637 121.223 -0.077 0.000 2.042 47 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 47 L C 2.826 179.669 176.870 -0.046 0.000 1.076 47 L CA 1.905 56.711 54.840 -0.056 0.000 0.749 47 L CB -0.593 41.442 42.059 -0.041 0.000 0.893 47 L HN 0.374 nan 8.230 nan 0.000 0.432 48 S N -0.556 115.119 115.700 -0.041 0.000 2.402 48 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 48 S C 2.020 176.602 174.600 -0.030 0.000 1.021 48 S CA 0.595 58.774 58.200 -0.036 0.000 0.974 48 S CB -0.400 62.780 63.200 -0.033 0.000 0.800 48 S HN 0.364 nan 8.310 nan 0.000 0.484 49 R N -0.014 120.471 120.500 -0.026 0.000 2.189 49 R HA 0.094 4.434 4.340 -0.000 0.000 0.223 49 R C 1.772 178.054 176.300 -0.031 0.000 1.092 49 R CA 1.172 57.261 56.100 -0.019 0.000 0.989 49 R CB -0.665 29.634 30.300 -0.002 0.000 0.876 49 R HN 0.459 nan 8.270 nan 0.000 0.457 50 C N -0.403 118.871 119.300 -0.043 0.000 2.522 50 C HA 0.170 4.630 4.460 -0.000 0.000 0.271 50 C C 1.524 176.486 174.990 -0.046 0.000 1.425 50 C CA 0.681 59.667 59.018 -0.053 0.000 1.751 50 C CB -0.626 27.076 27.740 -0.064 0.000 1.775 50 C HN 0.807 nan 8.230 nan 0.000 0.557 51 G N 0.423 109.201 108.800 -0.038 0.000 2.134 51 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.209 51 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.209 51 G C -0.152 174.729 174.900 -0.031 0.000 0.993 51 G CA -0.436 44.644 45.100 -0.033 0.000 0.669 51 G HN 0.384 nan 8.290 nan 0.000 0.519 52 I N 1.415 121.964 120.570 -0.034 0.000 2.342 52 I HA 0.250 4.420 4.170 -0.000 0.000 0.291 52 I C 0.724 176.816 176.117 -0.041 0.000 1.010 52 I CA -0.923 60.358 61.300 -0.032 0.000 1.308 52 I CB 1.174 39.156 38.000 -0.030 0.000 1.400 52 I HN 0.064 nan 8.210 nan 0.000 0.488 53 E N 5.259 125.434 120.200 -0.042 0.000 2.463 53 E HA 0.028 4.378 4.350 -0.000 0.000 0.248 53 E C -0.526 176.013 176.600 -0.101 0.000 1.106 53 E CA 0.509 56.871 56.400 -0.063 0.000 0.946 53 E CB 0.383 30.050 29.700 -0.055 0.000 0.971 53 E HN 0.476 nan 8.360 nan 0.000 0.478 54 T N 4.621 119.111 114.554 -0.106 0.000 2.841 54 T HA 0.472 4.822 4.350 -0.000 0.000 0.283 54 T C 0.091 174.699 174.700 -0.154 0.000 1.000 54 T CA -0.700 61.323 62.100 -0.128 0.000 0.977 54 T CB 1.624 70.449 68.868 -0.072 0.000 0.979 54 T HN 0.233 nan 8.240 nan 0.000 0.446 55 R N 1.937 122.309 120.500 -0.212 0.000 2.451 55 R HA 0.444 4.784 4.340 -0.000 0.000 0.307 55 R C -1.381 174.887 176.300 -0.054 0.000 0.965 55 R CA -0.921 55.081 56.100 -0.163 0.000 0.865 55 R CB 1.506 31.640 30.300 -0.277 0.000 1.174 55 R HN 0.383 nan 8.270 nan 0.000 0.455 56 L N 5.636 126.851 121.223 -0.013 0.000 2.265 56 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 56 L C -0.813 176.095 176.870 0.063 0.000 1.058 56 L CA 0.090 54.951 54.840 0.035 0.000 0.809 56 L CB 0.858 42.928 42.059 0.019 0.000 1.179 56 L HN 0.578 nan 8.230 nan 0.000 0.429 57 I N 6.370 127.025 120.570 0.142 0.000 2.347 57 I HA 0.636 4.805 4.170 -0.000 0.000 0.283 57 I C -0.045 176.311 176.117 0.398 0.000 1.058 57 I CA -0.037 61.399 61.300 0.226 0.000 1.202 57 I CB 0.688 38.835 38.000 0.245 0.000 1.386 57 I HN 0.814 nan 8.210 nan 0.000 0.475 58 A N 4.751 127.704 122.820 0.221 0.000 2.556 58 A HA 0.930 5.250 4.320 -0.000 0.000 0.294 58 A C -1.029 176.273 177.584 -0.469 0.000 1.091 58 A CA -0.637 51.406 52.037 0.010 0.000 0.704 58 A CB 1.587 20.591 19.000 0.007 0.000 1.300 58 A HN 0.615 nan 8.150 nan 0.000 0.406 59 A N 0.628 122.942 122.820 -0.842 0.000 2.312 59 A HA 0.840 5.160 4.320 -0.000 0.000 0.326 59 A C 0.247 177.709 177.584 -0.202 0.000 1.172 59 A CA 0.207 51.799 52.037 -0.740 0.000 0.821 59 A CB 0.461 18.643 19.000 -1.363 0.000 1.166 59 A HN 1.961 nan 8.150 nan 0.000 0.493 60 T N -0.243 114.354 114.554 0.072 0.000 2.893 60 T HA 0.741 5.090 4.350 -0.000 0.000 0.291 60 T C 0.310 175.288 174.700 0.464 0.000 1.028 60 T CA -0.010 62.192 62.100 0.170 0.000 0.995 60 T CB 1.589 70.492 68.868 0.058 0.000 1.051 60 T HN 1.171 nan 8.240 nan 0.000 0.470 61 G N 0.671 109.903 108.800 0.720 0.000 2.532 61 G HA2 0.372 4.332 3.960 -0.000 0.000 0.291 61 G HA3 0.372 4.332 3.960 -0.000 0.000 0.291 61 G C -0.148 174.844 174.900 0.154 0.000 1.349 61 G CA -0.936 44.358 45.100 0.324 0.000 1.038 61 G HN 0.765 nan 8.290 nan 0.000 0.518 62 N N 0.453 119.210 118.700 0.096 0.000 3.209 62 N HA 0.224 4.963 4.740 -0.000 0.000 0.309 62 N C -0.902 174.572 175.510 -0.061 0.000 1.384 62 N CA -0.477 52.573 53.050 -0.001 0.000 1.173 62 N CB -0.018 38.588 38.487 0.197 0.000 1.460 62 N HN 0.521 nan 8.380 nan 0.000 0.534 63 D N -2.618 117.716 120.400 -0.110 0.000 2.758 63 D HA 0.321 4.961 4.640 -0.000 0.000 0.279 63 D C 0.627 176.919 176.300 -0.014 0.000 1.111 63 D CA -0.674 53.274 54.000 -0.087 0.000 1.109 63 D CB 0.142 40.837 40.800 -0.176 0.000 1.428 63 D HN -0.132 nan 8.370 nan 0.000 0.586 64 S N -0.695 115.010 115.700 0.008 0.000 2.356 64 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 64 S C 1.421 176.104 174.600 0.138 0.000 1.032 64 S CA 1.179 59.412 58.200 0.055 0.000 1.005 64 S CB -0.574 62.641 63.200 0.026 0.000 0.867 64 S HN 0.448 nan 8.310 nan 0.000 0.449 65 N N 1.231 120.031 118.700 0.167 0.000 2.289 65 N HA -0.036 4.704 4.740 -0.000 0.000 0.184 65 N C 1.677 177.470 175.510 0.472 0.000 1.016 65 N CA 1.050 54.294 53.050 0.322 0.000 0.872 65 N CB -0.763 37.973 38.487 0.416 0.000 0.973 65 N HN 0.477 nan 8.380 nan 0.000 0.433 66 G N 0.228 109.439 108.800 0.684 0.000 2.394 66 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 66 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 66 G C 1.611 176.606 174.900 0.159 0.000 1.176 66 G CA 0.848 46.288 45.100 0.567 0.000 0.786 66 G HN 0.400 nan 8.290 nan 0.000 0.533 67 A N -0.146 122.741 122.820 0.111 0.000 1.933 67 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 67 A C 2.135 179.792 177.584 0.121 0.000 1.175 67 A CA 1.543 53.615 52.037 0.059 0.000 0.628 67 A CB -0.679 18.348 19.000 0.045 0.000 0.814 67 A HN 0.543 nan 8.150 nan 0.000 0.444 68 W N 0.616 121.916 121.300 0.001 0.000 2.355 68 W HA -0.141 4.519 4.660 -0.000 0.000 0.309 68 W C 1.818 178.324 176.519 -0.022 0.000 1.206 68 W CA 1.914 59.256 57.345 -0.005 0.000 1.284 68 W CB -0.208 29.257 29.460 0.008 0.000 1.145 68 W HN 0.299 nan 8.180 nan 0.000 0.502 69 I N 0.421 121.103 120.570 0.186 0.000 2.142 69 I HA -0.347 3.822 4.170 -0.000 0.000 0.240 69 I C 2.581 178.629 176.117 -0.115 0.000 1.078 69 I CA 1.654 62.948 61.300 -0.011 0.000 1.343 69 I CB -0.727 37.258 38.000 -0.024 0.000 1.046 69 I HN -0.076 nan 8.210 nan 0.000 0.405 70 R N 0.208 120.674 120.500 -0.056 0.000 2.117 70 R HA -0.236 4.103 4.340 -0.000 0.000 0.243 70 R C 2.330 178.569 176.300 -0.101 0.000 1.143 70 R CA 1.419 57.486 56.100 -0.054 0.000 0.968 70 R CB -0.401 29.893 30.300 -0.009 0.000 0.863 70 R HN 0.496 nan 8.270 nan 0.000 0.444 71 Q N 0.414 120.126 119.800 -0.147 0.000 2.083 71 Q HA -0.144 4.196 4.340 -0.000 0.000 0.198 71 Q C 1.875 177.703 176.000 -0.288 0.000 0.969 71 Q CA 1.224 56.912 55.803 -0.192 0.000 0.838 71 Q CB 0.245 28.872 28.738 -0.186 0.000 0.900 71 Q HN 0.328 nan 8.270 nan 0.000 0.436 72 Q N 0.217 119.734 119.800 -0.473 0.000 2.119 72 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 72 Q C 2.154 177.989 176.000 -0.275 0.000 0.972 72 Q CA 0.625 56.128 55.803 -0.499 0.000 0.847 72 Q CB -0.097 28.146 28.738 -0.824 0.000 0.903 72 Q HN 0.408 nan 8.270 nan 0.000 0.433 73 I N 1.160 121.605 120.570 -0.209 0.000 2.361 73 I HA -0.231 3.938 4.170 -0.000 0.000 0.251 73 I C 1.926 177.986 176.117 -0.096 0.000 1.133 73 I CA 1.109 62.336 61.300 -0.122 0.000 1.413 73 I CB -0.544 37.404 38.000 -0.087 0.000 1.073 73 I HN 0.228 nan 8.210 nan 0.000 0.424 74 K N 0.653 120.992 120.400 -0.102 0.000 2.286 74 K HA -0.177 4.143 4.320 -0.000 0.000 0.203 74 K C 1.397 177.955 176.600 -0.070 0.000 1.045 74 K CA 0.921 57.163 56.287 -0.075 0.000 0.935 74 K CB -0.134 32.323 32.500 -0.072 0.000 0.737 74 K HN 0.401 nan 8.250 nan 0.000 0.460 75 N N 0.696 119.343 118.700 -0.087 0.000 2.463 75 N HA -0.033 4.707 4.740 -0.000 0.000 0.181 75 N C 0.061 175.540 175.510 -0.052 0.000 1.078 75 N CA 0.691 53.698 53.050 -0.072 0.000 0.902 75 N CB 0.340 38.774 38.487 -0.090 0.000 0.970 75 N HN 0.178 nan 8.380 nan 0.000 0.451 76 E N 0.490 120.661 120.200 -0.048 0.000 2.222 76 E HA 0.216 4.566 4.350 -0.000 0.000 0.272 76 E C -1.608 174.976 176.600 -0.027 0.000 0.982 76 E CA -1.894 54.489 56.400 -0.029 0.000 0.842 76 E CB 1.336 31.025 29.700 -0.019 0.000 1.144 76 E HN -0.001 nan 8.360 nan 0.000 0.397 77 P HA -0.025 nan 4.420 nan 0.000 0.242 77 P C 0.610 177.894 177.300 -0.028 0.000 1.197 77 P CA 0.120 63.206 63.100 -0.024 0.000 0.765 77 P CB 0.308 31.995 31.700 -0.022 0.000 0.936 81 L N 5.751 126.935 121.223 -0.064 0.000 2.388 81 L HA 0.779 5.119 4.340 -0.000 0.000 0.264 81 L C -2.405 174.393 176.870 -0.121 0.000 0.998 81 L CA -1.560 53.171 54.840 -0.183 0.000 0.817 81 L CB 2.755 44.570 42.059 -0.407 0.000 1.338 81 L HN 0.473 nan 8.230 nan 0.000 0.414 82 P HA 0.153 nan 4.420 nan 0.000 0.279 82 P C -1.260 176.064 177.300 0.039 0.000 1.276 82 P CA -0.440 62.638 63.100 -0.038 0.000 0.801 82 P CB 0.996 32.893 31.700 0.327 0.000 1.127 83 D N -1.267 119.169 120.400 0.060 0.000 2.341 83 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 83 D C 0.920 177.217 176.300 -0.004 0.000 1.106 83 D CA 1.274 55.295 54.000 0.035 0.000 0.905 83 D CB 0.177 41.000 40.800 0.039 0.000 1.202 83 D HN 0.732 nan 8.370 nan 0.000 0.426 84 G N 1.123 109.926 108.800 0.005 0.000 2.632 84 G HA2 0.058 4.018 3.960 -0.000 0.000 0.224 84 G HA3 0.058 4.018 3.960 -0.000 0.000 0.224 84 G C -0.677 174.196 174.900 -0.044 0.000 1.341 84 G CA 0.160 45.207 45.100 -0.089 0.000 0.880 84 G HN 0.990 nan 8.290 nan 0.000 0.566 85 H N -3.392 115.581 119.070 -0.161 0.000 2.950 85 H HA 0.810 5.366 4.556 -0.000 0.000 0.272 85 H C -0.074 175.059 175.328 -0.326 0.000 1.495 85 H CA -0.751 55.228 56.048 -0.115 0.000 1.183 85 H CB 0.391 30.190 29.762 0.061 0.000 1.867 85 H HN 0.656 nan 8.280 nan 0.000 0.597 86 F N -0.322 119.750 119.950 0.202 0.000 2.914 86 F HA 0.486 5.012 4.527 -0.000 0.000 0.151 86 F C -0.520 175.378 175.800 0.163 0.000 1.533 86 F CA -0.792 57.286 58.000 0.130 0.000 0.998 86 F CB -0.057 38.998 39.000 0.093 0.000 1.957 86 F HN 0.484 nan 8.300 nan 0.000 0.325 87 N N -0.155 118.754 118.700 0.348 0.000 2.500 87 N HA 0.359 5.099 4.740 -0.000 0.000 0.291 87 N C -1.877 173.675 175.510 0.070 0.000 1.092 87 N CA -0.693 52.460 53.050 0.171 0.000 0.890 87 N CB 1.679 40.250 38.487 0.140 0.000 1.466 87 N HN 0.437 nan 8.380 nan 0.000 0.507 88 Q N 1.050 120.821 119.800 -0.048 0.000 2.670 88 Q HA -0.271 4.069 4.340 -0.000 0.000 0.186 88 Q C -1.165 174.754 176.000 -0.136 0.000 1.417 88 Q CA 0.897 56.595 55.803 -0.176 0.000 0.634 88 Q CB -0.715 27.973 28.738 -0.083 0.000 0.753 88 Q HN 0.850 nan 8.270 nan 0.000 0.313 89 H N 0.077 119.170 119.070 0.038 0.000 2.693 89 H HA 0.774 5.330 4.556 -0.000 0.000 0.348 89 H C -0.183 175.154 175.328 0.016 0.000 1.222 89 H CA -0.635 55.426 56.048 0.022 0.000 1.270 89 H CB 0.737 30.513 29.762 0.024 0.000 1.798 89 H HN 0.334 nan 8.280 nan 0.000 0.592 90 S N 0.973 116.823 115.700 0.249 0.000 2.561 90 S HA 0.272 4.741 4.470 -0.000 0.000 0.294 90 S C -0.406 174.287 174.600 0.156 0.000 1.294 90 S CA 0.968 59.249 58.200 0.136 0.000 1.055 90 S CB -0.770 62.464 63.200 0.056 0.000 0.819 90 S HN 0.914 nan 8.310 nan 0.000 0.503 91 D N -0.956 119.504 120.400 0.100 0.000 2.926 91 D HA 0.432 5.072 4.640 -0.000 0.000 0.272 91 D C -1.055 175.275 176.300 0.050 0.000 1.172 91 D CA -0.723 53.328 54.000 0.085 0.000 0.731 91 D CB 0.967 41.841 40.800 0.124 0.000 1.282 91 D HN 0.454 nan 8.370 nan 0.000 0.430 92 T N -0.361 114.218 114.554 0.042 0.000 2.912 92 T HA 0.641 4.991 4.350 -0.000 0.000 0.299 92 T C -1.137 173.580 174.700 0.028 0.000 1.052 92 T CA -0.596 61.519 62.100 0.025 0.000 0.996 92 T CB 1.355 70.237 68.868 0.024 0.000 1.070 92 T HN 0.436 nan 8.240 nan 0.000 0.465 93 S N 4.129 119.824 115.700 -0.008 0.000 2.452 93 S HA 0.503 4.973 4.470 -0.000 0.000 0.284 93 S C -0.030 174.571 174.600 0.003 0.000 1.171 93 S CA -0.629 57.555 58.200 -0.027 0.000 1.064 93 S CB 0.122 63.215 63.200 -0.177 0.000 0.967 93 S HN 0.625 nan 8.310 nan 0.000 0.484 94 I N 4.000 124.614 120.570 0.072 0.000 2.347 94 I HA 0.219 4.389 4.170 -0.000 0.000 0.283 94 I C -0.424 175.746 176.117 0.088 0.000 1.058 94 I CA -0.479 60.860 61.300 0.065 0.000 1.202 94 I CB 0.491 38.533 38.000 0.072 0.000 1.386 94 I HN 0.446 nan 8.210 nan 0.000 0.475 95 I N 7.035 127.630 120.570 0.042 0.000 2.455 95 I HA 0.010 4.180 4.170 -0.000 0.000 0.303 95 I C 0.038 176.190 176.117 0.057 0.000 1.180 95 I CA -0.197 61.133 61.300 0.050 0.000 1.469 95 I CB -0.069 37.928 38.000 -0.004 0.000 1.480 95 I HN 0.381 nan 8.210 nan 0.000 0.669 96 L N 8.029 129.301 121.223 0.083 0.000 2.342 96 L HA 0.305 4.645 4.340 -0.000 0.000 0.285 96 L C 0.216 177.119 176.870 0.054 0.000 1.095 96 L CA 0.136 55.011 54.840 0.059 0.000 0.843 96 L CB -0.236 41.857 42.059 0.056 0.000 1.201 96 L HN 0.384 nan 8.230 nan 0.000 0.445 97 N N 2.196 120.919 118.700 0.039 0.000 2.381 97 N HA 0.384 5.124 4.740 -0.000 0.000 0.289 97 N C 0.361 175.889 175.510 0.029 0.000 1.288 97 N CA -0.041 53.029 53.050 0.034 0.000 0.960 97 N CB 0.437 38.938 38.487 0.023 0.000 1.116 97 N HN 0.715 nan 8.380 nan 0.000 0.557 98 S N -1.046 114.669 115.700 0.025 0.000 3.997 98 S HA 0.495 4.965 4.470 -0.000 0.000 0.204 98 S C 1.568 176.177 174.600 0.016 0.000 1.001 98 S CA 0.254 58.466 58.200 0.020 0.000 1.662 98 S CB -0.632 62.580 63.200 0.021 0.000 0.765 98 S HN 0.553 nan 8.310 nan 0.000 0.681 99 A N 1.586 124.414 122.820 0.013 0.000 1.906 99 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 99 A C 0.538 178.128 177.584 0.011 0.000 1.282 99 A CA 2.175 54.218 52.037 0.011 0.000 0.675 99 A CB -1.838 17.168 19.000 0.010 0.000 0.838 99 A HN 0.815 nan 8.150 nan 0.000 0.469 100 D N 0.561 120.967 120.400 0.011 0.000 2.554 100 D HA 0.197 4.837 4.640 -0.000 0.000 0.251 100 D C 1.343 177.650 176.300 0.011 0.000 1.213 100 D CA 0.846 54.852 54.000 0.010 0.000 0.900 100 D CB 0.080 40.886 40.800 0.010 0.000 1.135 100 D HN 0.405 nan 8.370 nan 0.000 0.522 101 G N 4.225 113.031 108.800 0.010 0.000 2.304 101 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.192 101 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.192 101 G C 0.390 175.297 174.900 0.012 0.000 1.314 101 G CA 0.184 45.290 45.100 0.010 0.000 0.966 101 G HN 0.494 nan 8.290 nan 0.000 0.550 102 D N 1.117 121.524 120.400 0.011 0.000 2.378 102 D HA 0.060 4.700 4.640 -0.000 0.000 0.238 102 D C 0.226 176.534 176.300 0.014 0.000 1.180 102 D CA 0.116 54.124 54.000 0.012 0.000 0.895 102 D CB 0.185 40.991 40.800 0.011 0.000 1.192 102 D HN 0.144 nan 8.370 nan 0.000 0.438 103 N N -0.141 118.569 118.700 0.016 0.000 2.520 103 N HA 0.342 5.082 4.740 -0.000 0.000 0.273 103 N C -0.311 175.206 175.510 0.012 0.000 1.155 103 N CA -0.251 52.810 53.050 0.018 0.000 0.967 103 N CB 1.162 39.663 38.487 0.025 0.000 1.092 103 N HN 0.382 nan 8.380 nan 0.000 0.457 104 A N 2.214 125.038 122.820 0.007 0.000 2.303 104 A HA 0.738 5.058 4.320 -0.000 0.000 0.317 104 A C -0.054 177.526 177.584 -0.005 0.000 1.149 104 A CA -0.488 51.547 52.037 -0.003 0.000 0.822 104 A CB 0.454 19.447 19.000 -0.012 0.000 1.131 104 A HN 0.678 nan 8.150 nan 0.000 0.493 105 I N 1.287 121.851 120.570 -0.010 0.000 2.619 105 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 105 I C -1.473 174.632 176.117 -0.021 0.000 1.100 105 I CA -0.464 60.829 61.300 -0.010 0.000 1.043 105 I CB 2.212 40.214 38.000 0.003 0.000 1.239 105 I HN 0.424 nan 8.210 nan 0.000 0.420 106 I N 4.440 124.991 120.570 -0.031 0.000 2.436 106 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 106 I C -0.255 175.847 176.117 -0.025 0.000 1.010 106 I CA -0.042 61.235 61.300 -0.037 0.000 1.098 106 I CB 2.171 40.132 38.000 -0.064 0.000 1.266 106 I HN 0.432 nan 8.210 nan 0.000 0.434 107 T N 3.454 118.000 114.554 -0.014 0.000 2.893 107 T HA 0.756 5.106 4.350 -0.000 0.000 0.291 107 T C -0.257 174.443 174.700 -0.000 0.000 1.028 107 T CA -0.785 61.313 62.100 -0.002 0.000 0.995 107 T CB 1.853 70.723 68.868 0.004 0.000 1.051 107 T HN 0.684 nan 8.240 nan 0.000 0.470 108 T N -1.280 113.281 114.554 0.010 0.000 2.924 108 T HA 0.789 5.139 4.350 -0.000 0.000 0.291 108 T C 0.697 175.413 174.700 0.027 0.000 1.045 108 T CA -0.430 61.679 62.100 0.015 0.000 1.015 108 T CB 1.884 70.761 68.868 0.015 0.000 1.103 108 T HN 0.662 nan 8.240 nan 0.000 0.496 109 T N -1.343 113.228 114.554 0.029 0.000 2.964 109 T HA 0.630 4.980 4.350 -0.000 0.000 0.161 109 T C 1.890 176.618 174.700 0.046 0.000 0.859 109 T CA 1.044 63.166 62.100 0.035 0.000 1.015 109 T CB -0.801 68.086 68.868 0.032 0.000 2.138 109 T HN 1.828 nan 8.240 nan 0.000 0.367 110 A N 1.604 124.452 122.820 0.046 0.000 1.691 110 A HA -0.237 4.083 4.320 -0.000 0.000 0.227 110 A C 2.269 179.879 177.584 0.042 0.000 0.423 110 A CA 2.902 54.965 52.037 0.043 0.000 1.102 110 A CB -2.376 16.644 19.000 0.033 0.000 1.455 110 A HN 1.828 nan 8.150 nan 0.000 0.714 111 A N -1.101 121.744 122.820 0.043 0.000 1.873 111 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 111 A C 2.658 180.237 177.584 -0.008 0.000 1.186 111 A CA 2.896 54.930 52.037 -0.005 0.000 0.616 111 A CB -1.179 17.846 19.000 0.042 0.000 0.823 111 A HN 2.217 nan 8.150 nan 0.000 0.442 112 A N 0.100 122.965 122.820 0.074 0.000 1.873 112 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 112 A C 1.707 179.496 177.584 0.341 0.000 1.186 112 A CA 1.792 53.978 52.037 0.248 0.000 0.616 112 A CB -0.668 18.384 19.000 0.087 0.000 0.823 112 A HN 0.431 nan 8.150 nan 0.000 0.442 113 D N -0.409 120.106 120.400 0.193 0.000 2.190 113 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 113 D C 1.460 177.832 176.300 0.121 0.000 0.992 113 D CA 1.863 55.960 54.000 0.163 0.000 0.854 113 D CB -0.421 40.437 40.800 0.096 0.000 0.936 113 D HN 0.428 nan 8.370 nan 0.000 0.462 114 T N -0.301 114.307 114.554 0.091 0.000 3.040 114 T HA 0.040 4.390 4.350 -0.000 0.000 0.250 114 T C 0.396 175.119 174.700 0.038 0.000 1.058 114 T CA -0.491 61.636 62.100 0.045 0.000 0.988 114 T CB 0.050 68.930 68.868 0.020 0.000 0.993 114 T HN -0.030 nan 8.240 nan 0.000 0.519 115 F N 5.265 125.121 119.950 -0.156 0.000 2.613 115 F HA 0.331 4.858 4.527 -0.000 0.000 0.341 115 F C 0.997 176.675 175.800 -0.205 0.000 1.288 115 F CA -1.767 56.087 58.000 -0.243 0.000 1.103 115 F CB -1.020 37.909 39.000 -0.119 0.000 1.423 115 F HN 0.018 nan 8.300 nan 0.000 0.651 116 S N 5.097 120.717 115.700 -0.134 0.000 2.624 116 S HA 0.438 4.908 4.470 -0.000 0.000 0.263 116 S C 0.433 174.815 174.600 -0.364 0.000 1.287 116 S CA -1.119 56.951 58.200 -0.217 0.000 0.990 116 S CB 1.003 64.144 63.200 -0.097 0.000 0.950 116 S HN 0.357 nan 8.310 nan 0.000 0.561 117 L N 1.210 122.245 121.223 -0.313 0.000 2.420 117 L HA 0.213 4.553 4.340 -0.000 0.000 0.198 117 L C 1.476 178.200 176.870 -0.244 0.000 1.165 117 L CA 1.101 55.746 54.840 -0.326 0.000 0.863 117 L CB -1.094 40.812 42.059 -0.255 0.000 1.371 117 L HN 0.980 nan 8.230 nan 0.000 0.536 118 D N -1.873 118.395 120.400 -0.221 0.000 2.628 118 D HA -0.230 4.409 4.640 -0.000 0.000 0.161 118 D C 0.575 176.794 176.300 -0.136 0.000 1.667 118 D CA 2.065 55.971 54.000 -0.157 0.000 1.663 118 D CB -0.418 40.322 40.800 -0.100 0.000 1.324 118 D HN 0.651 nan 8.370 nan 0.000 0.418 122 P HA -0.065 nan 4.420 nan 0.000 0.228 122 P C 0.410 177.574 177.300 -0.227 0.000 1.151 122 P CA 1.253 64.192 63.100 -0.269 0.000 0.770 122 P CB -0.289 31.235 31.700 -0.292 0.000 0.786 126 D N 0.939 121.397 120.400 0.096 0.000 2.339 126 D HA 0.373 5.013 4.640 -0.000 0.000 0.217 126 D C 0.969 177.339 176.300 0.118 0.000 1.050 126 D CA 0.925 54.996 54.000 0.118 0.000 0.856 126 D CB 0.407 41.307 40.800 0.167 0.000 0.922 126 D HN 0.576 nan 8.370 nan 0.000 0.518 127 A N 0.636 123.463 122.820 0.012 0.000 2.466 127 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 127 A C 0.411 177.980 177.584 -0.024 0.000 1.074 127 A CA -0.062 51.919 52.037 -0.092 0.000 0.774 127 A CB 0.586 19.306 19.000 -0.467 0.000 1.015 127 A HN 0.075 nan 8.150 nan 0.000 0.498 128 V N -1.993 117.925 119.914 0.007 0.000 3.160 128 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 128 V C 0.315 176.405 176.094 -0.006 0.000 1.181 128 V CA -0.743 61.557 62.300 -0.001 0.000 1.047 128 V CB 0.990 32.829 31.823 0.026 0.000 1.068 128 V HN 1.913 nan 8.190 nan 0.000 0.441 129 A N 0.461 123.271 122.820 -0.016 0.000 2.540 129 A HA 0.576 4.896 4.320 -0.000 0.000 0.239 129 A C 1.495 179.087 177.584 0.013 0.000 1.061 129 A CA 0.951 52.981 52.037 -0.013 0.000 0.758 129 A CB -0.590 18.400 19.000 -0.018 0.000 0.991 129 A HN 2.876 nan 8.150 nan 0.000 0.502 130 G N 1.995 110.807 108.800 0.021 0.000 2.349 130 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.213 130 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.213 130 G C 0.098 175.035 174.900 0.062 0.000 1.044 130 G CA 0.240 45.362 45.100 0.037 0.000 0.633 130 G HN 0.795 nan 8.290 nan 0.000 0.506 131 D N 0.929 121.378 120.400 0.082 0.000 2.378 131 D HA 0.492 5.132 4.640 -0.000 0.000 0.238 131 D C 0.880 177.265 176.300 0.142 0.000 1.180 131 D CA 0.340 54.428 54.000 0.146 0.000 0.895 131 D CB 0.833 41.766 40.800 0.222 0.000 1.192 131 D HN 0.414 nan 8.370 nan 0.000 0.438 132 I N 0.974 121.660 120.570 0.194 0.000 2.460 132 I HA 0.225 4.395 4.170 -0.000 0.000 0.298 132 I C -0.398 175.863 176.117 0.239 0.000 0.989 132 I CA -1.041 60.367 61.300 0.179 0.000 1.173 132 I CB 1.696 39.783 38.000 0.144 0.000 1.338 132 I HN 0.047 nan 8.210 nan 0.000 0.456 133 L N 7.336 128.688 121.223 0.216 0.000 2.318 133 L HA 0.492 4.832 4.340 -0.000 0.000 0.277 133 L C -1.189 175.838 176.870 0.261 0.000 1.008 133 L CA -0.430 54.550 54.840 0.233 0.000 0.846 133 L CB 1.199 43.383 42.059 0.209 0.000 1.220 133 L HN 0.459 nan 8.230 nan 0.000 0.423 134 L N 4.619 125.976 121.223 0.225 0.000 2.275 134 L HA 0.632 4.972 4.340 -0.000 0.000 0.288 134 L C -0.652 176.339 176.870 0.202 0.000 1.046 134 L CA 0.342 55.316 54.840 0.224 0.000 0.805 134 L CB 1.360 43.515 42.059 0.160 0.000 1.193 134 L HN 0.850 nan 8.230 nan 0.000 0.426 135 Q N 2.489 122.449 119.800 0.267 0.000 2.359 135 Q HA 0.517 4.857 4.340 -0.000 0.000 0.274 135 Q C -1.084 175.071 176.000 0.259 0.000 1.074 135 Q CA -0.662 55.259 55.803 0.196 0.000 0.810 135 Q CB 2.098 30.808 28.738 -0.047 0.000 1.342 135 Q HN 0.785 nan 8.270 nan 0.000 0.427 136 Q N 0.383 120.259 119.800 0.127 0.000 2.915 136 Q HA 0.526 4.866 4.340 -0.000 0.000 0.186 136 Q C 0.687 176.718 176.000 0.050 0.000 1.106 136 Q CA 0.138 55.968 55.803 0.046 0.000 0.700 136 Q CB 0.241 28.979 28.738 -0.000 0.000 4.029 136 Q HN 0.778 nan 8.270 nan 0.000 0.362 137 G N -0.201 108.630 108.800 0.050 0.000 3.233 137 G HA2 0.035 3.995 3.960 -0.000 0.000 0.234 137 G HA3 0.035 3.995 3.960 -0.000 0.000 0.234 137 G C -0.595 174.429 174.900 0.206 0.000 1.137 137 G CA -0.246 45.008 45.100 0.256 0.000 0.763 137 G HN 0.526 nan 8.290 nan 0.000 0.549 138 N N 0.760 119.430 118.700 -0.050 0.000 2.968 138 N HA 0.514 5.254 4.740 -0.000 0.000 0.271 138 N C -1.268 173.924 175.510 -0.531 0.000 1.174 138 N CA -0.415 52.496 53.050 -0.231 0.000 1.096 138 N CB 0.092 38.375 38.487 -0.340 0.000 1.403 138 N HN -0.020 nan 8.380 nan 0.000 0.522 139 F N -1.158 118.902 119.950 0.183 0.000 2.780 139 F HA 0.162 4.688 4.527 -0.000 0.000 0.320 139 F C 0.149 176.075 175.800 0.209 0.000 1.118 139 F CA -1.667 56.420 58.000 0.145 0.000 0.964 139 F CB 0.173 39.223 39.000 0.083 0.000 1.249 139 F HN 0.216 nan 8.300 nan 0.000 0.455 140 S N 1.465 117.380 115.700 0.359 0.000 2.580 140 S HA 0.260 4.730 4.470 -0.000 0.000 0.261 140 S C 1.002 175.788 174.600 0.310 0.000 1.366 140 S CA -0.250 58.097 58.200 0.245 0.000 0.996 140 S CB 0.606 63.890 63.200 0.139 0.000 0.902 140 S HN 0.792 nan 8.310 nan 0.000 0.566 141 L N 0.766 122.150 121.223 0.268 0.000 2.027 141 L HA 0.017 4.357 4.340 -0.000 0.000 0.206 141 L C 1.688 178.657 176.870 0.165 0.000 1.074 141 L CA 2.120 57.147 54.840 0.311 0.000 0.745 141 L CB -1.624 40.574 42.059 0.231 0.000 0.898 141 L HN 0.794 nan 8.230 nan 0.000 0.433 142 D N -0.609 119.851 120.400 0.100 0.000 2.144 142 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 142 D C 2.085 178.382 176.300 -0.004 0.000 0.984 142 D CA 1.019 55.044 54.000 0.041 0.000 0.834 142 D CB 0.014 40.828 40.800 0.023 0.000 0.955 142 D HN 0.222 nan 8.370 nan 0.000 0.465 143 K N 0.079 120.473 120.400 -0.010 0.000 2.025 143 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 143 K C 2.213 178.729 176.600 -0.139 0.000 1.049 143 K CA 1.017 57.235 56.287 -0.116 0.000 0.933 143 K CB -0.825 31.571 32.500 -0.174 0.000 0.714 143 K HN 0.165 nan 8.250 nan 0.000 0.438 144 T N 1.389 115.922 114.554 -0.035 0.000 2.684 144 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 144 T C 2.007 176.582 174.700 -0.210 0.000 1.036 144 T CA 1.764 63.779 62.100 -0.142 0.000 1.148 144 T CB -0.181 68.643 68.868 -0.073 0.000 0.863 144 T HN 0.319 nan 8.240 nan 0.000 0.436 145 R N 1.226 121.693 120.500 -0.055 0.000 2.083 145 R HA -0.079 4.260 4.340 -0.000 0.000 0.237 145 R C 2.603 178.895 176.300 -0.012 0.000 1.137 145 R CA 1.604 57.707 56.100 0.004 0.000 0.951 145 R CB -0.608 29.707 30.300 0.025 0.000 0.851 145 R HN 0.355 nan 8.270 nan 0.000 0.434 146 A N 1.117 123.907 122.820 -0.050 0.000 1.948 146 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 146 A C 2.079 179.628 177.584 -0.059 0.000 1.177 146 A CA 1.241 53.246 52.037 -0.052 0.000 0.636 146 A CB -0.492 18.455 19.000 -0.088 0.000 0.815 146 A HN 0.319 nan 8.150 nan 0.000 0.449 147 L N -1.681 119.449 121.223 -0.155 0.000 2.056 147 L HA -0.035 4.304 4.340 -0.000 0.000 0.207 147 L C 2.405 179.230 176.870 -0.075 0.000 1.078 147 L CA 1.567 56.299 54.840 -0.181 0.000 0.749 147 L CB -1.723 40.128 42.059 -0.347 0.000 0.901 147 L HN 0.511 nan 8.230 nan 0.000 0.433 148 F N 0.053 119.966 119.950 -0.061 0.000 2.171 148 F HA -0.238 4.289 4.527 -0.000 0.000 0.300 148 F C 2.660 178.432 175.800 -0.047 0.000 1.090 148 F CA 0.649 58.602 58.000 -0.078 0.000 1.293 148 F CB -0.022 38.869 39.000 -0.181 0.000 1.013 148 F HN 0.230 nan 8.300 nan 0.000 0.486 149 Q N -0.771 119.114 119.800 0.142 0.000 2.079 149 Q HA -0.250 4.090 4.340 -0.000 0.000 0.200 149 Q C 1.969 178.003 176.000 0.056 0.000 0.974 149 Q CA 1.861 57.708 55.803 0.072 0.000 0.840 149 Q CB -0.546 28.221 28.738 0.048 0.000 0.898 149 Q HN 0.536 nan 8.270 nan 0.000 0.430 150 Y N 1.280 121.564 120.300 -0.028 0.000 2.128 150 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 150 Y C 2.218 178.096 175.900 -0.037 0.000 1.154 150 Y CA 1.460 59.531 58.100 -0.048 0.000 1.149 150 Y CB -0.481 37.931 38.460 -0.080 0.000 0.976 150 Y HN 0.087 nan 8.280 nan 0.000 0.505 151 A N 1.006 123.853 122.820 0.044 0.000 1.841 151 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 151 A C 2.227 179.756 177.584 -0.091 0.000 1.199 151 A CA 1.889 53.914 52.037 -0.019 0.000 0.621 151 A CB -0.749 18.335 19.000 0.140 0.000 0.835 151 A HN 0.411 nan 8.150 nan 0.000 0.445 152 R N 0.144 120.632 120.500 -0.020 0.000 2.316 152 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 152 R C 2.004 178.250 176.300 -0.090 0.000 1.137 152 R CA 1.179 57.255 56.100 -0.040 0.000 1.012 152 R CB -0.950 29.341 30.300 -0.016 0.000 0.859 152 R HN 0.567 nan 8.270 nan 0.000 0.474 153 S N -0.351 115.252 115.700 -0.162 0.000 2.575 153 S HA 0.117 4.587 4.470 -0.000 0.000 0.215 153 S C 1.218 175.667 174.600 -0.252 0.000 0.966 153 S CA -0.004 58.079 58.200 -0.196 0.000 0.911 153 S CB 0.244 63.312 63.200 -0.219 0.000 0.780 153 S HN 0.245 nan 8.310 nan 0.000 0.514 154 R N 0.011 120.351 120.500 -0.267 0.000 2.549 154 R HA 0.337 4.677 4.340 -0.000 0.000 0.361 154 R C 0.663 176.884 176.300 -0.132 0.000 0.969 154 R CA 0.370 56.331 56.100 -0.233 0.000 1.158 154 R CB 1.199 31.291 30.300 -0.347 0.000 1.456 154 R HN 0.373 nan 8.270 nan 0.000 0.540 158 T N 0.324 114.926 114.554 0.078 0.000 2.767 158 T HA 0.748 5.098 4.350 -0.000 0.000 0.288 158 T C -0.164 174.602 174.700 0.111 0.000 0.963 158 T CA -0.731 61.445 62.100 0.127 0.000 1.019 158 T CB 0.925 69.780 68.868 -0.022 0.000 0.923 158 T HN 0.387 nan 8.240 nan 0.000 0.468 159 V N 4.272 124.337 119.914 0.251 0.000 2.448 159 V HA 0.642 4.762 4.120 -0.000 0.000 0.295 159 V C -0.929 175.426 176.094 0.435 0.000 1.025 159 V CA -0.955 61.495 62.300 0.251 0.000 0.859 159 V CB 1.238 33.182 31.823 0.202 0.000 0.988 159 V HN 0.894 nan 8.190 nan 0.000 0.431 160 F N 4.274 124.323 119.950 0.165 0.000 2.507 160 F HA 0.670 5.197 4.527 -0.000 0.000 0.325 160 F C -0.202 175.706 175.800 0.181 0.000 1.116 160 F CA -1.334 56.796 58.000 0.218 0.000 0.930 160 F CB 1.996 41.050 39.000 0.090 0.000 1.146 160 F HN 0.551 nan 8.300 nan 0.000 0.447 161 N N 6.864 125.462 118.700 -0.169 0.000 2.750 161 N HA 0.335 5.075 4.740 -0.000 0.000 0.253 161 N C -2.837 172.412 175.510 -0.435 0.000 1.408 161 N CA -2.094 50.824 53.050 -0.221 0.000 0.780 161 N CB 1.033 39.504 38.487 -0.025 0.000 1.191 161 N HN 0.164 nan 8.380 nan 0.000 0.511 162 P HA -0.002 nan 4.420 nan 0.000 0.219 162 P C -0.842 176.442 177.300 -0.026 0.000 1.501 162 P CA 0.490 63.283 63.100 -0.512 0.000 1.124 162 P CB -0.276 31.170 31.700 -0.424 0.000 1.848 163 S N 2.509 118.206 115.700 -0.004 0.000 2.736 163 S HA 0.529 4.999 4.470 -0.000 0.000 0.285 163 S C -2.879 171.749 174.600 0.047 0.000 1.163 163 S CA -1.867 56.354 58.200 0.035 0.000 1.025 163 S CB 1.086 64.289 63.200 0.005 0.000 1.030 163 S HN -0.057 nan 8.310 nan 0.000 0.486 164 P HA 0.062 nan 4.420 nan 0.000 0.266 164 P C -0.698 176.652 177.300 0.084 0.000 1.195 164 P CA -0.282 62.847 63.100 0.049 0.000 0.768 164 P CB 0.543 32.257 31.700 0.024 0.000 0.838 165 V N 3.914 123.849 119.914 0.033 0.000 2.530 165 V HA 0.258 4.378 4.120 -0.000 0.000 0.282 165 V C -0.053 175.932 176.094 -0.181 0.000 1.048 165 V CA -0.196 62.111 62.300 0.012 0.000 0.997 165 V CB 0.448 32.291 31.823 0.033 0.000 0.987 165 V HN 0.527 nan 8.190 nan 0.000 0.477 166 N N 6.746 125.134 118.700 -0.519 0.000 2.342 166 N HA 0.511 5.251 4.740 -0.000 0.000 0.293 166 N C -2.156 173.089 175.510 -0.443 0.000 1.026 166 N CA -2.082 50.554 53.050 -0.690 0.000 0.857 166 N CB 2.430 40.081 38.487 -1.393 0.000 1.256 166 N HN 0.270 nan 8.380 nan 0.000 0.484 167 P HA -0.040 nan 4.420 nan 0.000 0.218 167 P C -0.095 177.122 177.300 -0.139 0.000 1.148 167 P CA 1.338 64.367 63.100 -0.119 0.000 0.822 167 P CB 0.329 31.980 31.700 -0.082 0.000 0.784 168 D N -1.980 118.312 120.400 -0.180 0.000 2.363 168 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 168 D C 1.263 177.525 176.300 -0.063 0.000 0.994 168 D CA 0.278 54.173 54.000 -0.175 0.000 0.890 168 D CB -0.692 40.093 40.800 -0.024 0.000 0.906 168 D HN 0.225 nan 8.370 nan 0.000 0.530 169 F N 0.373 120.263 119.950 -0.100 0.000 2.494 169 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 169 F C 2.393 177.988 175.800 -0.342 0.000 1.106 169 F CA -0.239 57.703 58.000 -0.098 0.000 1.452 169 F CB -0.126 38.921 39.000 0.078 0.000 1.085 169 F HN 0.229 nan 8.300 nan 0.000 0.569 170 C N 0.462 119.684 119.300 -0.130 0.000 2.403 170 C HA -0.242 4.218 4.460 -0.000 0.000 0.282 170 C C 2.196 177.062 174.990 -0.208 0.000 1.297 170 C CA 1.571 60.484 59.018 -0.175 0.000 1.785 170 C CB -1.642 26.002 27.740 -0.160 0.000 1.963 170 C HN 0.473 nan 8.230 nan 0.000 0.507 171 H N -0.288 118.748 119.070 -0.056 0.000 2.553 171 H HA 0.228 4.784 4.556 -0.000 0.000 0.265 171 H C 1.889 177.136 175.328 -0.135 0.000 0.964 171 H CA 0.566 56.602 56.048 -0.021 0.000 1.156 171 H CB 0.062 29.840 29.762 0.025 0.000 1.411 171 H HN 0.429 nan 8.280 nan 0.000 0.558 172 L N -0.877 120.185 121.223 -0.269 0.000 2.418 172 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 172 L C 1.381 178.008 176.870 -0.405 0.000 1.125 172 L CA 0.238 54.853 54.840 -0.376 0.000 0.835 172 L CB -0.324 41.391 42.059 -0.573 0.000 0.953 172 L HN 0.425 nan 8.230 nan 0.000 0.454 173 W N 1.179 122.353 121.300 -0.210 0.000 2.274 173 W HA -0.221 4.439 4.660 -0.000 0.000 0.314 173 W C -0.367 175.977 176.519 -0.292 0.000 1.254 173 W CA 0.445 57.577 57.345 -0.355 0.000 1.265 173 W CB -1.763 27.247 29.460 -0.750 0.000 1.141 173 W HN 0.158 nan 8.180 nan 0.000 0.505 174 P HA -0.152 nan 4.420 nan 0.000 0.222 174 P C 1.166 178.441 177.300 -0.043 0.000 1.147 174 P CA 1.443 64.563 63.100 0.034 0.000 0.790 174 P CB -0.195 31.555 31.700 0.083 0.000 0.780 175 L N -1.988 119.154 121.223 -0.136 0.000 2.591 175 L HA 0.131 4.471 4.340 -0.000 0.000 0.228 175 L C 0.838 177.494 176.870 -0.357 0.000 1.133 175 L CA 0.020 54.733 54.840 -0.212 0.000 0.880 175 L CB -0.189 41.732 42.059 -0.229 0.000 1.033 175 L HN -0.085 nan 8.230 nan 0.000 0.450 176 I N -0.545 119.842 120.570 -0.305 0.000 2.377 176 I HA 0.126 4.296 4.170 -0.000 0.000 0.293 176 I C 0.440 176.505 176.117 -0.088 0.000 0.987 176 I CA -0.285 60.846 61.300 -0.281 0.000 1.185 176 I CB 1.675 39.593 38.000 -0.138 0.000 1.341 176 I HN -0.042 nan 8.210 nan 0.000 0.455 177 D N 5.175 125.537 120.400 -0.064 0.000 2.259 177 D HA 0.251 4.891 4.640 -0.000 0.000 0.216 177 D C 0.420 176.728 176.300 0.014 0.000 0.961 177 D CA 1.308 55.300 54.000 -0.013 0.000 0.878 177 D CB 0.821 41.621 40.800 0.000 0.000 1.009 177 D HN 0.304 nan 8.370 nan 0.000 0.490 178 I N 1.043 121.638 120.570 0.042 0.000 2.447 178 I HA 0.407 4.577 4.170 -0.000 0.000 0.287 178 I C -0.769 175.420 176.117 0.121 0.000 1.023 178 I CA -0.772 60.569 61.300 0.068 0.000 1.083 178 I CB 2.155 40.201 38.000 0.077 0.000 1.245 178 I HN -0.194 nan 8.210 nan 0.000 0.434 179 A N 6.587 129.466 122.820 0.098 0.000 2.303 179 A HA 0.803 5.123 4.320 -0.000 0.000 0.320 179 A C -0.784 176.857 177.584 0.094 0.000 1.192 179 A CA -0.497 51.631 52.037 0.152 0.000 0.821 179 A CB 1.273 20.295 19.000 0.038 0.000 1.188 179 A HN 0.433 nan 8.150 nan 0.000 0.492 180 V N 3.464 123.445 119.914 0.112 0.000 2.378 180 V HA 0.580 4.700 4.120 -0.000 0.000 0.288 180 V C -0.398 175.729 176.094 0.055 0.000 1.016 180 V CA -0.346 62.008 62.300 0.090 0.000 0.840 180 V CB 1.127 33.018 31.823 0.113 0.000 0.994 180 V HN 0.705 nan 8.190 nan 0.000 0.431 181 V N 4.386 124.326 119.914 0.042 0.000 3.049 181 V HA 0.538 4.658 4.120 -0.000 0.000 0.309 181 V C -0.455 175.650 176.094 0.020 0.000 1.148 181 V CA -0.882 61.436 62.300 0.031 0.000 0.990 181 V CB 2.681 34.530 31.823 0.043 0.000 1.039 181 V HN 1.020 nan 8.190 nan 0.000 0.430 182 N N 1.624 120.334 118.700 0.017 0.000 2.495 182 N HA 0.321 5.061 4.740 -0.000 0.000 0.294 182 N C 0.768 176.295 175.510 0.027 0.000 1.276 182 N CA -0.532 52.524 53.050 0.010 0.000 0.973 182 N CB 0.319 38.807 38.487 0.001 0.000 1.143 182 N HN 0.627 nan 8.380 nan 0.000 0.589 183 E N -0.094 120.123 120.200 0.030 0.000 2.013 183 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 183 E C 1.808 178.424 176.600 0.028 0.000 1.018 183 E CA 2.236 58.656 56.400 0.032 0.000 0.834 183 E CB -0.831 28.889 29.700 0.034 0.000 0.770 183 E HN 0.747 nan 8.360 nan 0.000 0.459 184 S N 1.573 117.289 115.700 0.027 0.000 2.374 184 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 184 S C 1.927 176.553 174.600 0.043 0.000 1.037 184 S CA 1.644 59.861 58.200 0.029 0.000 1.024 184 S CB -0.559 62.656 63.200 0.024 0.000 0.861 184 S HN 0.300 nan 8.310 nan 0.000 0.456 185 E N 1.873 122.102 120.200 0.050 0.000 2.150 185 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 185 E C 2.459 179.118 176.600 0.099 0.000 0.985 185 E CA 0.846 57.294 56.400 0.080 0.000 0.814 185 E CB -0.437 29.309 29.700 0.077 0.000 0.752 185 E HN 0.723 nan 8.360 nan 0.000 0.466 186 A N 1.763 124.618 122.820 0.057 0.000 1.877 186 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 186 A C 1.437 179.044 177.584 0.038 0.000 1.186 186 A CA 0.844 52.898 52.037 0.028 0.000 0.620 186 A CB -0.316 18.681 19.000 -0.005 0.000 0.822 186 A HN 0.256 nan 8.150 nan 0.000 0.443 187 E N -0.114 120.108 120.200 0.036 0.000 2.313 187 E HA 0.403 4.753 4.350 -0.000 0.000 0.276 187 E C -0.449 176.190 176.600 0.064 0.000 1.031 187 E CA -0.294 56.128 56.400 0.038 0.000 0.857 187 E CB 0.324 30.037 29.700 0.022 0.000 1.040 187 E HN 1.108 nan 8.360 nan 0.000 0.408 188 L N 4.187 125.456 121.223 0.076 0.000 2.768 188 L HA -0.232 4.108 4.340 -0.000 0.000 0.566 188 L C -0.616 176.340 176.870 0.143 0.000 1.001 188 L CA 0.794 55.687 54.840 0.089 0.000 1.287 188 L CB -1.129 40.965 42.059 0.059 0.000 1.674 188 L HN 1.020 nan 8.230 nan 0.000 0.827 189 L N -0.667 120.676 121.223 0.201 0.000 1.975 189 L HA -0.185 4.155 4.340 -0.000 0.000 0.492 189 L C 1.026 178.203 176.870 0.511 0.000 0.724 189 L CA 1.364 56.417 54.840 0.355 0.000 3.076 189 L CB -1.037 41.262 42.059 0.401 0.000 0.784 189 L HN 1.279 nan 8.230 nan 0.000 0.730 190 Q N 1.409 121.377 119.800 0.280 0.000 2.394 190 Q HA -0.144 4.196 4.340 -0.000 0.000 0.369 190 Q C -2.098 173.924 176.000 0.037 0.000 1.312 190 Q CA 0.625 56.526 55.803 0.164 0.000 1.155 190 Q CB -0.566 28.280 28.738 0.181 0.000 1.311 190 Q HN 0.404 nan 8.270 nan 0.000 0.315 191 P HA 0.034 nan 4.420 nan 0.000 0.266 191 P C -0.885 175.994 177.300 -0.701 0.000 1.195 191 P CA 0.296 62.494 63.100 -1.503 0.000 0.768 191 P CB 0.243 30.916 31.700 -1.712 0.000 0.838 192 Y N -2.498 117.439 120.300 -0.606 0.000 2.571 192 Y HA 0.575 5.125 4.550 -0.000 0.000 0.341 192 Y C 0.905 176.729 175.900 -0.126 0.000 1.076 192 Y CA -0.869 57.091 58.100 -0.234 0.000 1.029 192 Y CB 0.500 38.909 38.460 -0.085 0.000 1.308 192 Y HN 0.666 nan 8.280 nan 0.000 0.461 193 G N 0.418 109.303 108.800 0.141 0.000 2.186 193 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.266 193 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.266 193 G C -0.333 174.565 174.900 -0.003 0.000 0.982 193 G CA 0.274 45.442 45.100 0.113 0.000 0.670 193 G HN 0.841 nan 8.290 nan 0.000 0.533 194 V N 0.633 120.490 119.914 -0.096 0.000 2.530 194 V HA 0.202 4.322 4.120 -0.000 0.000 0.282 194 V C 1.711 177.777 176.094 -0.046 0.000 1.048 194 V CA 0.460 62.707 62.300 -0.089 0.000 0.997 194 V CB 1.486 33.205 31.823 -0.173 0.000 0.987 194 V HN 0.382 nan 8.190 nan 0.000 0.477 195 K N 1.984 122.372 120.400 -0.019 0.000 2.280 195 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 195 K C 0.290 176.889 176.600 -0.003 0.000 1.047 195 K CA 0.965 57.249 56.287 -0.005 0.000 0.942 195 K CB 0.017 32.518 32.500 0.003 0.000 0.739 195 K HN 0.702 nan 8.250 nan 0.000 0.457 196 T N 1.060 115.611 114.554 -0.005 0.000 3.011 196 T HA 0.352 4.702 4.350 -0.000 0.000 0.303 196 T C -1.611 173.085 174.700 -0.005 0.000 0.997 196 T CA -0.712 61.393 62.100 0.008 0.000 1.007 196 T CB 1.687 70.571 68.868 0.026 0.000 1.017 196 T HN -0.097 nan 8.240 nan 0.000 0.443 197 L N 4.813 126.033 121.223 -0.005 0.000 2.349 197 L HA 0.791 5.131 4.340 -0.000 0.000 0.278 197 L C -1.288 175.605 176.870 0.040 0.000 0.996 197 L CA -0.621 54.203 54.840 -0.026 0.000 0.825 197 L CB 1.477 43.483 42.059 -0.087 0.000 1.243 197 L HN 0.461 nan 8.230 nan 0.000 0.412 198 V N 6.841 126.790 119.914 0.059 0.000 2.378 198 V HA 0.477 4.597 4.120 -0.000 0.000 0.288 198 V C 0.028 176.181 176.094 0.098 0.000 1.016 198 V CA -0.381 61.989 62.300 0.118 0.000 0.840 198 V CB 1.483 33.401 31.823 0.159 0.000 0.994 198 V HN 0.600 nan 8.190 nan 0.000 0.431 199 I N 3.923 124.577 120.570 0.140 0.000 2.330 199 I HA 0.270 4.440 4.170 -0.000 0.000 0.286 199 I C 0.494 176.669 176.117 0.097 0.000 1.025 199 I CA -0.106 61.264 61.300 0.117 0.000 1.197 199 I CB 1.507 39.592 38.000 0.143 0.000 1.358 199 I HN 0.500 nan 8.210 nan 0.000 0.467 200 T N 5.785 120.328 114.554 -0.019 0.000 2.870 200 T HA 0.143 4.493 4.350 -0.000 0.000 0.300 200 T C 0.606 175.263 174.700 -0.070 0.000 0.989 200 T CA 0.148 62.150 62.100 -0.164 0.000 1.139 200 T CB 0.792 69.526 68.868 -0.224 0.000 0.920 200 T HN 0.584 nan 8.240 nan 0.000 0.537 201 Q N 1.605 121.352 119.800 -0.088 0.000 2.084 201 Q HA 0.301 4.641 4.340 -0.000 0.000 0.230 201 Q C 1.410 177.387 176.000 -0.038 0.000 0.806 201 Q CA -0.211 55.592 55.803 0.001 0.000 1.083 201 Q CB 0.836 29.648 28.738 0.124 0.000 1.208 201 Q HN 1.062 nan 8.270 nan 0.000 0.462 202 G N 1.813 110.540 108.800 -0.122 0.000 2.660 202 G HA2 -0.500 3.459 3.960 -0.000 0.000 0.321 202 G HA3 -0.500 3.459 3.960 -0.000 0.000 0.321 202 G C 0.975 175.839 174.900 -0.061 0.000 1.246 202 G CA 0.712 45.754 45.100 -0.097 0.000 1.000 202 G HN 0.526 nan 8.290 nan 0.000 0.550 203 A N -0.111 122.700 122.820 -0.016 0.000 2.019 203 A HA 0.356 4.676 4.320 -0.000 0.000 0.219 203 A C 2.694 180.291 177.584 0.022 0.000 1.164 203 A CA 2.713 54.752 52.037 0.003 0.000 0.644 203 A CB -0.696 18.312 19.000 0.014 0.000 0.805 203 A HN 2.175 nan 8.150 nan 0.000 0.449 204 A N -1.179 121.666 122.820 0.041 0.000 2.276 204 A HA 0.473 4.793 4.320 -0.000 0.000 0.212 204 A C 1.408 179.121 177.584 0.216 0.000 1.230 204 A CA 1.158 53.263 52.037 0.113 0.000 0.844 204 A CB -1.347 17.715 19.000 0.103 0.000 0.860 204 A HN 2.065 nan 8.150 nan 0.000 0.486 205 G N -1.695 107.118 108.800 0.022 0.000 2.615 205 G HA2 0.418 4.378 3.960 -0.000 0.000 0.218 205 G HA3 0.418 4.378 3.960 -0.000 0.000 0.218 205 G C -0.174 174.568 174.900 -0.263 0.000 1.339 205 G CA -0.427 44.532 45.100 -0.236 0.000 0.884 205 G HN 1.961 nan 8.290 nan 0.000 0.559 206 A N -1.671 120.832 122.820 -0.529 0.000 2.594 206 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 206 A C -1.391 176.058 177.584 -0.225 0.000 1.071 206 A CA -0.111 51.775 52.037 -0.252 0.000 0.685 206 A CB 1.051 19.889 19.000 -0.270 0.000 1.285 206 A HN 1.465 nan 8.150 nan 0.000 0.405 207 W N 0.587 121.939 121.300 0.086 0.000 2.606 207 W HA 0.627 5.287 4.660 -0.000 0.000 0.332 207 W C -0.464 176.099 176.519 0.073 0.000 1.052 207 W CA -0.432 56.995 57.345 0.136 0.000 1.223 207 W CB 1.980 31.535 29.460 0.158 0.000 1.383 207 W HN 0.558 nan 8.180 nan 0.000 0.524 208 L N 4.476 125.911 121.223 0.354 0.000 2.298 208 L HA 0.761 5.101 4.340 -0.000 0.000 0.284 208 L C -1.079 175.915 176.870 0.207 0.000 1.013 208 L CA -0.724 54.243 54.840 0.211 0.000 0.824 208 L CB 0.840 42.980 42.059 0.134 0.000 1.221 208 L HN 0.219 nan 8.230 nan 0.000 0.418 209 V N 4.753 124.744 119.914 0.128 0.000 2.962 209 V HA 0.831 4.951 4.120 -0.000 0.000 0.313 209 V C -0.817 175.293 176.094 0.028 0.000 1.099 209 V CA -0.524 61.818 62.300 0.071 0.000 0.971 209 V CB 1.941 33.775 31.823 0.018 0.000 1.028 209 V HN 0.865 nan 8.190 nan 0.000 0.430 210 Q N 1.500 121.310 119.800 0.016 0.000 3.341 210 Q HA 0.113 4.453 4.340 -0.000 0.000 0.142 210 Q C -0.305 175.703 176.000 0.014 0.000 0.978 210 Q CA 0.219 56.025 55.803 0.004 0.000 1.157 210 Q CB -0.306 28.428 28.738 -0.006 0.000 1.895 210 Q HN 0.947 nan 8.270 nan 0.000 0.603 211 E N -0.395 119.810 120.200 0.009 0.000 3.057 211 E HA -0.130 4.220 4.350 -0.000 0.000 0.296 211 E C 0.675 177.283 176.600 0.013 0.000 0.943 211 E CA 2.223 58.630 56.400 0.011 0.000 0.965 211 E CB -1.454 28.255 29.700 0.015 0.000 1.485 211 E HN 1.370 nan 8.360 nan 0.000 0.417 212 G N -0.269 108.536 108.800 0.009 0.000 4.165 212 G HA2 -0.448 3.512 3.960 -0.000 0.000 0.211 212 G HA3 -0.448 3.512 3.960 -0.000 0.000 0.211 212 G C 0.258 175.169 174.900 0.018 0.000 1.469 212 G CA 0.493 45.598 45.100 0.009 0.000 0.964 212 G HN 0.777 nan 8.290 nan 0.000 0.613 213 Q N 1.489 121.308 119.800 0.032 0.000 2.394 213 Q HA 0.333 4.673 4.340 -0.000 0.000 0.347 213 Q C -0.018 176.030 176.000 0.080 0.000 1.144 213 Q CA 0.788 56.624 55.803 0.056 0.000 1.050 213 Q CB 0.214 28.987 28.738 0.058 0.000 1.188 213 Q HN 0.643 nan 8.270 nan 0.000 0.406 214 R N 2.684 123.261 120.500 0.128 0.000 2.473 214 R HA 0.266 4.606 4.340 -0.000 0.000 0.303 214 R C -1.047 175.472 176.300 0.366 0.000 1.002 214 R CA -0.495 55.737 56.100 0.220 0.000 0.884 214 R CB 1.853 32.231 30.300 0.130 0.000 1.173 214 R HN 0.716 nan 8.270 nan 0.000 0.464 215 Q N 2.560 122.608 119.800 0.412 0.000 2.340 215 Q HA 0.362 4.702 4.340 -0.000 0.000 0.268 215 Q C -1.429 174.702 176.000 0.220 0.000 1.031 215 Q CA -0.705 55.266 55.803 0.280 0.000 0.804 215 Q CB 2.659 31.475 28.738 0.130 0.000 1.286 215 Q HN 0.370 nan 8.270 nan 0.000 0.448 216 F N 1.929 121.701 119.950 -0.297 0.000 2.450 216 F HA 0.539 5.066 4.527 -0.000 0.000 0.332 216 F C -1.037 174.514 175.800 -0.414 0.000 1.093 216 F CA -1.169 56.337 58.000 -0.823 0.000 1.003 216 F CB 1.136 39.226 39.000 -1.516 0.000 1.151 216 F HN 0.602 nan 8.300 nan 0.000 0.474 217 C N 9.989 128.516 119.300 -1.288 0.000 2.356 217 C HA 0.575 5.035 4.460 -0.000 0.000 0.324 217 C C -2.500 171.836 174.990 -1.089 0.000 1.167 217 C CA -2.146 56.375 59.018 -0.828 0.000 1.420 217 C CB 0.331 27.837 27.740 -0.389 0.000 2.036 217 C HN 0.702 nan 8.230 nan 0.000 0.435 218 P HA 0.261 nan 4.420 nan 0.000 0.269 218 P C -0.202 176.958 177.300 -0.234 0.000 1.215 218 P CA 0.335 63.196 63.100 -0.399 0.000 0.780 218 P CB 0.891 32.535 31.700 -0.092 0.000 0.898 219 A N 2.728 125.472 122.820 -0.127 0.000 2.259 219 A HA 0.315 4.634 4.320 -0.000 0.000 0.278 219 A C -0.032 177.539 177.584 -0.022 0.000 1.107 219 A CA -0.617 51.386 52.037 -0.056 0.000 0.828 219 A CB 0.138 19.118 19.000 -0.033 0.000 1.111 219 A HN 0.387 nan 8.150 nan 0.000 0.498 220 V N 3.516 123.432 119.914 0.003 0.000 2.372 220 V HA 0.229 4.349 4.120 -0.000 0.000 0.261 220 V C -1.509 174.593 176.094 0.013 0.000 1.055 220 V CA -0.872 61.433 62.300 0.009 0.000 0.930 220 V CB 0.401 32.236 31.823 0.020 0.000 1.031 220 V HN 0.871 nan 8.190 nan 0.000 0.479 221 P HA 0.437 nan 4.420 nan 0.000 0.270 221 P C 0.010 177.318 177.300 0.015 0.000 1.223 221 P CA 0.336 63.444 63.100 0.013 0.000 0.785 221 P CB 2.059 33.767 31.700 0.013 0.000 0.923 222 A N 0.494 123.324 122.820 0.016 0.000 3.507 222 A HA 0.156 4.476 4.320 -0.000 0.000 0.159 222 A C -0.765 176.829 177.584 0.016 0.000 1.313 222 A CA 0.054 52.100 52.037 0.016 0.000 1.300 222 A CB -0.417 18.595 19.000 0.019 0.000 1.020 222 A HN 0.533 nan 8.150 nan 0.000 0.470 223 E N -1.116 119.096 120.200 0.019 0.000 7.495 223 E HA 0.169 4.519 4.350 -0.000 0.000 0.228 223 E C -0.393 176.219 176.600 0.021 0.000 0.865 223 E CA 0.216 56.627 56.400 0.018 0.000 1.674 223 E CB -0.962 28.748 29.700 0.015 0.000 0.896 223 E HN 1.905 nan 8.360 nan 0.000 0.263 224 A N 2.655 125.489 122.820 0.023 0.000 2.565 224 A HA 0.193 4.513 4.320 -0.000 0.000 0.237 224 A C 0.953 178.551 177.584 0.022 0.000 1.053 224 A CA 0.585 52.638 52.037 0.026 0.000 0.755 224 A CB 0.247 19.264 19.000 0.028 0.000 0.980 224 A HN 0.550 nan 8.150 nan 0.000 0.506 225 L N 0.756 121.992 121.223 0.023 0.000 2.316 225 L HA 0.343 4.683 4.340 -0.000 0.000 0.207 225 L C 0.198 177.080 176.870 0.019 0.000 1.070 225 L CA 1.764 56.615 54.840 0.018 0.000 0.820 225 L CB 0.229 42.298 42.059 0.015 0.000 0.992 225 L HN 0.754 nan 8.230 nan 0.000 0.466 226 D N -1.989 118.426 120.400 0.025 0.000 2.318 226 D HA 0.144 4.784 4.640 -0.000 0.000 0.233 226 D C 0.394 176.719 176.300 0.042 0.000 1.348 226 D CA 0.073 54.089 54.000 0.028 0.000 0.983 226 D CB 0.922 41.734 40.800 0.019 0.000 1.416 226 D HN -0.065 nan 8.370 nan 0.000 0.558 227 T N 1.359 115.938 114.554 0.043 0.000 2.996 227 T HA -0.056 4.294 4.350 -0.000 0.000 0.271 227 T C 0.768 175.511 174.700 0.071 0.000 1.126 227 T CA 1.015 63.146 62.100 0.052 0.000 1.103 227 T CB -0.282 68.610 68.868 0.039 0.000 0.870 227 T HN 0.452 nan 8.240 nan 0.000 0.528 228 T N 1.638 116.235 114.554 0.072 0.000 2.849 228 T HA 0.310 4.660 4.350 -0.000 0.000 0.289 228 T C 1.427 176.228 174.700 0.168 0.000 1.010 228 T CA 0.824 62.982 62.100 0.096 0.000 1.161 228 T CB 0.162 69.072 68.868 0.071 0.000 0.989 228 T HN 0.497 nan 8.240 nan 0.000 0.523 229 G N 2.204 111.117 108.800 0.188 0.000 2.155 229 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 229 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 229 G C 1.066 176.074 174.900 0.179 0.000 0.983 229 G CA 0.342 45.600 45.100 0.264 0.000 0.676 229 G HN 1.058 nan 8.290 nan 0.000 0.528 230 A N -0.000 122.900 122.820 0.134 0.000 1.873 230 A HA 0.336 4.656 4.320 -0.000 0.000 0.215 230 A C 2.792 180.440 177.584 0.107 0.000 1.186 230 A CA 2.193 54.298 52.037 0.113 0.000 0.616 230 A CB -0.999 18.052 19.000 0.084 0.000 0.823 230 A HN 1.570 nan 8.150 nan 0.000 0.442 231 G N 0.917 109.762 108.800 0.075 0.000 2.459 231 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 231 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 231 G C 1.058 176.016 174.900 0.095 0.000 1.183 231 G CA 1.500 46.643 45.100 0.070 0.000 0.776 231 G HN 0.694 nan 8.290 nan 0.000 0.552 232 D N -0.505 119.918 120.400 0.038 0.000 2.269 232 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 232 D C 2.109 178.358 176.300 -0.085 0.000 0.963 232 D CA 1.259 55.251 54.000 -0.014 0.000 0.864 232 D CB -0.617 40.155 40.800 -0.047 0.000 0.936 232 D HN 0.257 nan 8.370 nan 0.000 0.505 233 T N -0.351 114.144 114.554 -0.097 0.000 2.812 233 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 233 T C 1.281 175.961 174.700 -0.034 0.000 1.042 233 T CA 0.619 62.629 62.100 -0.151 0.000 1.140 233 T CB -0.489 68.329 68.868 -0.084 0.000 0.870 233 T HN 0.186 nan 8.240 nan 0.000 0.445 234 F N 1.498 121.410 119.950 -0.062 0.000 2.075 234 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 234 F C 2.075 177.856 175.800 -0.032 0.000 1.113 234 F CA 1.072 59.050 58.000 -0.037 0.000 1.218 234 F CB -0.376 38.610 39.000 -0.024 0.000 0.984 234 F HN 0.034 nan 8.300 nan 0.000 0.472 235 L N -0.140 121.196 121.223 0.188 0.000 2.012 235 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 235 L C 2.556 179.412 176.870 -0.023 0.000 1.073 235 L CA 1.663 56.565 54.840 0.103 0.000 0.748 235 L CB -0.806 41.321 42.059 0.114 0.000 0.891 235 L HN 0.247 nan 8.230 nan 0.000 0.431 236 A N -0.513 122.276 122.820 -0.052 0.000 1.858 236 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 236 A C 1.376 178.898 177.584 -0.103 0.000 1.190 236 A CA 1.328 53.318 52.037 -0.078 0.000 0.617 236 A CB -0.947 17.984 19.000 -0.116 0.000 0.827 236 A HN 0.256 nan 8.150 nan 0.000 0.443 240 A N -0.630 122.166 122.820 -0.040 0.000 1.908 240 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 240 A C 2.294 179.858 177.584 -0.033 0.000 1.181 240 A CA 2.611 54.624 52.037 -0.040 0.000 0.627 240 A CB -0.902 18.061 19.000 -0.061 0.000 0.818 240 A HN 0.463 nan 8.150 nan 0.000 0.445 241 S N -0.561 115.121 115.700 -0.030 0.000 2.353 241 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 241 S C 2.216 176.831 174.600 0.024 0.000 1.035 241 S CA 1.784 59.994 58.200 0.016 0.000 1.025 241 S CB -0.514 62.754 63.200 0.113 0.000 0.902 241 S HN 0.861 nan 8.310 nan 0.000 0.440 242 A N 0.816 123.643 122.820 0.012 0.000 1.933 242 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 242 A C 2.094 179.684 177.584 0.011 0.000 1.175 242 A CA 1.338 53.382 52.037 0.012 0.000 0.628 242 A CB -0.735 18.270 19.000 0.008 0.000 0.814 242 A HN 0.503 nan 8.150 nan 0.000 0.444 243 L N -0.280 120.947 121.223 0.006 0.000 2.017 243 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 243 L C 2.449 179.321 176.870 0.004 0.000 1.073 243 L CA 1.536 56.380 54.840 0.008 0.000 0.745 243 L CB -0.610 41.452 42.059 0.005 0.000 0.894 243 L HN 0.394 nan 8.230 nan 0.000 0.432 244 L N -1.222 119.998 121.223 -0.004 0.000 2.141 244 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 244 L C 1.917 178.787 176.870 0.001 0.000 1.094 244 L CA 0.996 55.831 54.840 -0.008 0.000 0.763 244 L CB -0.347 41.698 42.059 -0.023 0.000 0.908 244 L HN 0.213 nan 8.230 nan 0.000 0.437 245 R N -0.007 120.498 120.500 0.009 0.000 2.388 245 R HA 0.170 4.510 4.340 -0.000 0.000 0.247 245 R C 0.940 177.247 176.300 0.012 0.000 0.931 245 R CA 0.419 56.527 56.100 0.013 0.000 1.082 245 R CB 0.288 30.602 30.300 0.023 0.000 1.135 245 R HN 0.321 nan 8.270 nan 0.000 0.525 246 G N 1.652 110.459 108.800 0.011 0.000 2.356 246 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.296 246 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.296 246 G C 0.163 175.070 174.900 0.012 0.000 1.022 246 G CA 0.780 45.887 45.100 0.012 0.000 0.961 246 G HN 0.301 nan 8.290 nan 0.000 0.510 247 V N -4.408 115.513 119.914 0.013 0.000 3.156 247 V HA 1.000 5.120 4.120 -0.000 0.000 0.310 247 V C 0.504 176.607 176.094 0.014 0.000 1.234 247 V CA -0.738 61.569 62.300 0.013 0.000 1.065 247 V CB 1.391 33.220 31.823 0.010 0.000 1.088 247 V HN 1.662 nan 8.190 nan 0.000 0.451 248 A N 1.057 123.885 122.820 0.015 0.000 2.304 248 A HA 0.790 5.110 4.320 -0.000 0.000 0.271 248 A C -2.365 175.228 177.584 0.015 0.000 1.091 248 A CA -1.601 50.447 52.037 0.017 0.000 0.812 248 A CB -0.486 18.525 19.000 0.018 0.000 1.056 248 A HN 0.843 nan 8.150 nan 0.000 0.489 249 P HA 0.106 nan 4.420 nan 0.000 0.261 249 P C -1.060 176.247 177.300 0.011 0.000 1.183 249 P CA 0.471 63.578 63.100 0.013 0.000 0.761 249 P CB 0.372 32.087 31.700 0.024 0.000 0.785 250 D N 1.771 122.169 120.400 -0.003 0.000 2.758 250 D HA 0.456 5.096 4.640 -0.000 0.000 0.262 250 D C 1.159 177.442 176.300 -0.029 0.000 1.113 250 D CA -0.874 53.121 54.000 -0.008 0.000 1.114 250 D CB -0.111 40.682 40.800 -0.012 0.000 1.363 250 D HN 0.139 nan 8.370 nan 0.000 0.617 251 A N -0.529 122.269 122.820 -0.037 0.000 1.902 251 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 251 A C 1.981 179.493 177.584 -0.121 0.000 1.181 251 A CA 1.687 53.686 52.037 -0.064 0.000 0.623 251 A CB -0.975 17.992 19.000 -0.054 0.000 0.818 251 A HN 0.482 nan 8.150 nan 0.000 0.443 252 L N -0.311 120.828 121.223 -0.140 0.000 2.141 252 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 252 L C 2.603 179.282 176.870 -0.318 0.000 1.094 252 L CA 1.965 56.648 54.840 -0.261 0.000 0.763 252 L CB -0.768 41.163 42.059 -0.214 0.000 0.908 252 L HN 0.341 nan 8.230 nan 0.000 0.437 253 A N -0.927 121.804 122.820 -0.147 0.000 1.933 253 A HA -0.146 4.173 4.320 -0.000 0.000 0.218 253 A C 2.093 179.576 177.584 -0.168 0.000 1.175 253 A CA 1.796 53.779 52.037 -0.091 0.000 0.628 253 A CB -0.685 18.284 19.000 -0.052 0.000 0.814 253 A HN 0.419 nan 8.150 nan 0.000 0.444 254 L N -0.657 120.470 121.223 -0.161 0.000 2.109 254 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 254 L C 2.910 179.678 176.870 -0.169 0.000 1.086 254 L CA 1.682 56.423 54.840 -0.165 0.000 0.760 254 L CB -0.797 41.249 42.059 -0.021 0.000 0.910 254 L HN 0.371 nan 8.230 nan 0.000 0.437 255 A N -1.530 121.178 122.820 -0.187 0.000 1.930 255 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 255 A C 2.180 179.694 177.584 -0.117 0.000 1.175 255 A CA 1.263 53.202 52.037 -0.165 0.000 0.627 255 A CB -0.651 18.222 19.000 -0.212 0.000 0.815 255 A HN 0.436 nan 8.150 nan 0.000 0.443 256 H N -0.083 118.910 119.070 -0.128 0.000 2.321 256 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 256 H C 2.563 177.783 175.328 -0.180 0.000 1.087 256 H CA 1.352 57.323 56.048 -0.128 0.000 1.319 256 H CB -0.762 28.925 29.762 -0.124 0.000 1.379 256 H HN 0.493 nan 8.280 nan 0.000 0.501 257 A N 0.439 123.143 122.820 -0.194 0.000 1.933 257 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 257 A C 2.668 180.105 177.584 -0.245 0.000 1.175 257 A CA 1.844 53.604 52.037 -0.462 0.000 0.628 257 A CB -0.521 17.735 19.000 -1.240 0.000 0.814 257 A HN 0.375 nan 8.150 nan 0.000 0.444 258 S N -1.003 114.653 115.700 -0.074 0.000 2.402 258 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 258 S C 2.029 176.674 174.600 0.075 0.000 1.021 258 S CA 1.183 59.473 58.200 0.150 0.000 0.974 258 S CB -0.248 63.023 63.200 0.117 0.000 0.800 258 S HN 0.647 nan 8.310 nan 0.000 0.484 259 R N 1.075 121.594 120.500 0.032 0.000 2.075 259 R HA 0.014 4.354 4.340 -0.000 0.000 0.232 259 R C 2.421 178.740 176.300 0.033 0.000 1.126 259 R CA 1.146 57.267 56.100 0.035 0.000 0.963 259 R CB -0.384 29.944 30.300 0.046 0.000 0.858 259 R HN 0.392 nan 8.270 nan 0.000 0.435 260 A N 0.620 123.449 122.820 0.015 0.000 1.873 260 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 260 A C 2.303 179.917 177.584 0.051 0.000 1.186 260 A CA 1.605 53.649 52.037 0.012 0.000 0.616 260 A CB -0.761 18.218 19.000 -0.034 0.000 0.823 260 A HN 0.482 nan 8.150 nan 0.000 0.442 261 A N -0.186 122.683 122.820 0.081 0.000 1.972 261 A HA 0.163 4.482 4.320 -0.000 0.000 0.219 261 A C 2.436 180.080 177.584 0.101 0.000 1.169 261 A CA 1.963 54.074 52.037 0.123 0.000 0.635 261 A CB -0.881 18.245 19.000 0.211 0.000 0.810 261 A HN 1.041 nan 8.150 nan 0.000 0.446 262 A N 0.044 122.913 122.820 0.081 0.000 1.933 262 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 262 A C 2.101 179.721 177.584 0.059 0.000 1.175 262 A CA 1.490 53.564 52.037 0.061 0.000 0.628 262 A CB -0.544 18.484 19.000 0.047 0.000 0.814 262 A HN 0.512 nan 8.150 nan 0.000 0.444 263 I N -0.732 119.875 120.570 0.061 0.000 2.142 263 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 263 I C 2.644 178.811 176.117 0.083 0.000 1.078 263 I CA 1.795 63.132 61.300 0.061 0.000 1.343 263 I CB -0.854 37.180 38.000 0.058 0.000 1.046 263 I HN 0.238 nan 8.210 nan 0.000 0.405 264 T N 0.714 115.342 114.554 0.123 0.000 2.665 264 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 264 T C 1.845 176.620 174.700 0.124 0.000 1.035 264 T CA 1.540 63.750 62.100 0.182 0.000 1.151 264 T CB -0.338 68.696 68.868 0.276 0.000 0.862 264 T HN 0.128 nan 8.240 nan 0.000 0.438 265 V N 2.038 122.013 119.914 0.101 0.000 3.141 265 V HA -0.070 4.050 4.120 -0.000 0.000 0.265 265 V C 2.468 178.592 176.094 0.050 0.000 1.126 265 V CA 1.564 63.908 62.300 0.074 0.000 1.141 265 V CB -0.761 31.102 31.823 0.066 0.000 0.743 265 V HN 0.630 nan 8.190 nan 0.000 0.492 266 S N -0.531 115.197 115.700 0.046 0.000 2.558 266 S HA 0.183 4.653 4.470 -0.000 0.000 0.217 266 S C 0.809 175.422 174.600 0.022 0.000 0.975 266 S CA -0.229 57.989 58.200 0.031 0.000 0.912 266 S CB 0.124 63.341 63.200 0.029 0.000 0.776 266 S HN 0.600 nan 8.310 nan 0.000 0.526 267 R N 0.797 121.310 120.500 0.022 0.000 2.803 267 R HA 0.514 4.854 4.340 -0.000 0.000 0.276 267 R C -0.453 175.842 176.300 -0.007 0.000 0.978 267 R CA -0.898 55.204 56.100 0.003 0.000 0.939 267 R CB 1.298 31.594 30.300 -0.006 0.000 1.179 267 R HN 0.138 nan 8.270 nan 0.000 0.472 268 R N 1.097 121.585 120.500 -0.019 0.000 2.441 268 R HA 0.429 4.769 4.340 -0.000 0.000 0.284 268 R C 0.016 176.282 176.300 -0.055 0.000 1.070 268 R CA 0.973 57.059 56.100 -0.024 0.000 1.047 268 R CB 0.784 31.073 30.300 -0.017 0.000 1.016 268 R HN 0.824 nan 8.270 nan 0.000 0.477 269 G N 1.601 110.367 108.800 -0.056 0.000 2.587 269 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.212 269 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.212 269 G C 0.153 174.928 174.900 -0.208 0.000 1.327 269 G CA -0.031 45.011 45.100 -0.098 0.000 0.898 269 G HN 0.743 nan 8.290 nan 0.000 0.551 270 T N -2.742 111.604 114.554 -0.345 0.000 3.330 270 T HA 0.444 4.794 4.350 -0.000 0.000 0.185 270 T C 2.198 176.116 174.700 -1.302 0.000 0.874 270 T CA 1.105 62.704 62.100 -0.835 0.000 1.268 270 T CB -0.433 68.236 68.868 -0.331 0.000 1.866 270 T HN 0.962 nan 8.240 nan 0.000 0.395 271 L N 2.851 123.669 121.223 -0.675 0.000 2.151 271 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 271 L C 2.735 179.434 176.870 -0.286 0.000 1.084 271 L CA 2.314 56.934 54.840 -0.367 0.000 0.764 271 L CB -0.810 41.177 42.059 -0.120 0.000 0.891 271 L HN 0.766 nan 8.230 nan 0.000 0.435 272 S N -2.860 112.681 115.700 -0.265 0.000 2.575 272 S HA 0.276 4.746 4.470 -0.000 0.000 0.215 272 S C 1.654 176.160 174.600 -0.157 0.000 0.966 272 S CA 0.237 58.344 58.200 -0.154 0.000 0.911 272 S CB 0.192 63.335 63.200 -0.095 0.000 0.780 272 S HN 0.275 nan 8.310 nan 0.000 0.514 273 A N 0.801 123.453 122.820 -0.280 0.000 1.993 273 A HA 0.523 4.843 4.320 -0.000 0.000 0.207 273 A C 0.392 177.957 177.584 -0.033 0.000 1.224 273 A CA -0.227 51.711 52.037 -0.165 0.000 0.749 273 A CB -0.389 18.507 19.000 -0.174 0.000 0.884 273 A HN 0.389 nan 8.150 nan 0.000 0.467 274 F N 1.423 121.380 119.950 0.011 0.000 2.586 274 F HA 0.257 4.784 4.527 -0.000 0.000 0.335 274 F C -1.749 174.051 175.800 0.000 0.000 1.210 274 F CA -2.326 55.678 58.000 0.008 0.000 1.359 274 F CB -0.422 38.581 39.000 0.005 0.000 1.142 274 F HN 0.077 nan 8.300 nan 0.000 0.606 275 P HA 0.196 nan 4.420 nan 0.000 0.275 275 P C -0.100 177.250 177.300 0.083 0.000 1.228 275 P CA -0.253 62.906 63.100 0.098 0.000 0.786 275 P CB 0.811 32.543 31.700 0.054 0.000 0.927 276 G N 1.104 109.932 108.800 0.047 0.000 2.616 276 G HA2 0.166 4.125 3.960 -0.000 0.000 0.268 276 G HA3 0.166 4.125 3.960 -0.000 0.000 0.268 276 G C 1.099 176.006 174.900 0.012 0.000 1.213 276 G CA -0.421 44.698 45.100 0.032 0.000 0.926 276 G HN 0.418 nan 8.290 nan 0.000 0.523 277 S N -0.353 115.349 115.700 0.003 0.000 2.370 277 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 277 S C 2.436 177.025 174.600 -0.018 0.000 1.033 277 S CA 1.214 59.407 58.200 -0.011 0.000 1.011 277 S CB -0.199 62.993 63.200 -0.013 0.000 0.852 277 S HN 0.572 nan 8.310 nan 0.000 0.457 278 R N 0.944 121.436 120.500 -0.014 0.000 2.092 278 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 278 R C 2.302 178.590 176.300 -0.020 0.000 1.119 278 R CA 1.194 57.284 56.100 -0.017 0.000 0.970 278 R CB -0.255 30.038 30.300 -0.013 0.000 0.864 278 R HN 0.550 nan 8.270 nan 0.000 0.440 279 E N 0.732 120.924 120.200 -0.014 0.000 2.106 279 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 279 E C 2.081 178.663 176.600 -0.030 0.000 0.984 279 E CA 0.920 57.312 56.400 -0.014 0.000 0.806 279 E CB -0.075 29.625 29.700 0.001 0.000 0.750 279 E HN 0.288 nan 8.360 nan 0.000 0.458 280 L N 0.739 121.941 121.223 -0.035 0.000 2.027 280 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 280 L C 2.660 179.477 176.870 -0.089 0.000 1.074 280 L CA 1.019 55.821 54.840 -0.063 0.000 0.745 280 L CB -0.508 41.517 42.059 -0.057 0.000 0.898 280 L HN 0.129 nan 8.230 nan 0.000 0.433 281 A N 0.111 122.890 122.820 -0.068 0.000 1.917 281 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 281 A C 2.516 180.053 177.584 -0.078 0.000 1.182 281 A CA 2.079 54.073 52.037 -0.072 0.000 0.633 281 A CB -0.854 18.118 19.000 -0.048 0.000 0.819 281 A HN 0.437 nan 8.150 nan 0.000 0.448 282 A N 0.048 122.833 122.820 -0.059 0.000 1.877 282 A HA -0.016 4.304 4.320 -0.000 0.000 0.216 282 A C 2.102 179.649 177.584 -0.062 0.000 1.186 282 A CA 1.896 53.904 52.037 -0.048 0.000 0.620 282 A CB -0.718 18.265 19.000 -0.029 0.000 0.822 282 A HN 1.173 nan 8.150 nan 0.000 0.443 283 L N -2.117 119.058 121.223 -0.081 0.000 2.313 283 L HA 0.193 4.533 4.340 -0.000 0.000 0.214 283 L C 1.820 178.533 176.870 -0.262 0.000 1.119 283 L CA 1.314 56.101 54.840 -0.088 0.000 0.809 283 L CB -0.725 41.303 42.059 -0.052 0.000 0.933 283 L HN 0.210 nan 8.230 nan 0.000 0.449 284 L N -0.395 120.612 121.223 -0.360 0.000 2.478 284 L HA 0.059 4.399 4.340 -0.000 0.000 0.223 284 L C 1.492 178.149 176.870 -0.356 0.000 1.140 284 L CA 0.462 54.929 54.840 -0.621 0.000 0.842 284 L CB -0.403 41.438 42.059 -0.365 0.000 0.953 284 L HN 0.392 nan 8.230 nan 0.000 0.452 285 T N 0.000 114.455 114.554 -0.165 0.000 3.816 285 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 285 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 285 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 285 T HN 0.000 nan 8.240 nan 0.000 0.658