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 1hg3_1_D DATA FIRST_RESID 2 DATA SEQUENCE AKLKEPIIAI NFKTYIEATG KRALEIAKAA EKVYKETGVT IVVAPQLVDL DATA SEQUENCE RMIAESVEIP VFAQHIDPIK PGSHTGHVLP EAVKEAGAVG TLLNHSENRM DATA SEQUENCE ILADLEAAIR RAEEVGLMTM VCSNNPAVSA AVAALNPDYV AVEPPELIGT DATA SEQUENCE GIPVSKAKPE VITNTVELVK KVNPEVKVLC GAGISTGEDV KKAIELGTVG DATA SEQUENCE VLLASGVTKA KDPEKAIWDL VSGI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.047 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.014 19.000 0.024 0.000 0.831 3 K N -0.226 120.223 120.400 0.082 0.000 2.536 3 K HA 0.693 5.013 4.320 -0.001 0.000 0.269 3 K C -1.424 175.282 176.600 0.177 0.000 0.965 3 K CA -0.642 55.734 56.287 0.148 0.000 0.860 3 K CB 2.293 34.844 32.500 0.085 0.000 1.423 3 K HN 0.567 nan 8.250 nan 0.000 0.438 4 L N 1.297 122.676 121.223 0.261 0.000 2.375 4 L HA 0.425 4.765 4.340 -0.001 0.000 0.268 4 L C 0.237 177.171 176.870 0.106 0.000 1.058 4 L CA -0.789 54.137 54.840 0.142 0.000 0.803 4 L CB 0.940 43.038 42.059 0.065 0.000 1.212 4 L HN 0.460 nan 8.230 nan 0.000 0.451 5 K N 2.065 122.498 120.400 0.055 0.000 2.307 5 K HA -0.033 4.286 4.320 -0.001 0.000 0.285 5 K C 0.715 177.340 176.600 0.043 0.000 1.073 5 K CA -0.199 56.119 56.287 0.053 0.000 0.996 5 K CB 0.399 32.930 32.500 0.051 0.000 0.994 5 K HN 0.511 nan 8.250 nan 0.000 0.452 6 E N 2.545 122.782 120.200 0.063 0.000 2.786 6 E HA -0.240 4.109 4.350 -0.001 0.000 0.237 6 E C -1.570 175.043 176.600 0.020 0.000 0.950 6 E CA 1.655 58.090 56.400 0.059 0.000 1.380 6 E CB -2.009 27.723 29.700 0.053 0.000 1.351 6 E HN 0.641 nan 8.360 nan 0.000 0.484 7 P HA 0.026 nan 4.420 nan 0.000 0.259 7 P C -0.438 176.840 177.300 -0.036 0.000 1.211 7 P CA 0.736 63.830 63.100 -0.010 0.000 0.810 7 P CB -0.177 31.521 31.700 -0.004 0.000 0.815 8 I N 4.609 125.138 120.570 -0.069 0.000 2.441 8 I HA 0.399 4.569 4.170 -0.001 0.000 0.295 8 I C 0.077 176.121 176.117 -0.123 0.000 0.994 8 I CA -0.760 60.465 61.300 -0.125 0.000 1.144 8 I CB 1.825 39.690 38.000 -0.225 0.000 1.314 8 I HN 0.071 nan 8.210 nan 0.000 0.445 9 I N 5.369 125.865 120.570 -0.125 0.000 2.420 9 I HA 0.423 4.592 4.170 -0.001 0.000 0.282 9 I C 0.003 176.035 176.117 -0.141 0.000 1.019 9 I CA -0.429 60.810 61.300 -0.102 0.000 1.130 9 I CB 1.351 39.317 38.000 -0.057 0.000 1.262 9 I HN 0.575 nan 8.210 nan 0.000 0.454 10 A N 8.133 130.854 122.820 -0.165 0.000 2.258 10 A HA 0.743 5.063 4.320 -0.001 0.000 0.316 10 A C -0.252 177.270 177.584 -0.103 0.000 1.279 10 A CA -0.444 51.465 52.037 -0.213 0.000 0.876 10 A CB 0.462 19.270 19.000 -0.321 0.000 1.170 10 A HN 0.630 nan 8.150 nan 0.000 0.520 11 I N 2.913 123.451 120.570 -0.053 0.000 2.304 11 I HA 0.138 4.308 4.170 -0.001 0.000 0.291 11 I C 0.096 176.279 176.117 0.110 0.000 1.018 11 I CA -0.523 60.822 61.300 0.075 0.000 1.260 11 I CB 1.121 39.243 38.000 0.202 0.000 1.390 11 I HN 0.639 nan 8.210 nan 0.000 0.475 12 N N 6.507 125.286 118.700 0.132 0.000 2.437 12 N HA 0.156 4.895 4.740 -0.001 0.000 0.243 12 N C 0.434 176.143 175.510 0.332 0.000 1.041 12 N CA -0.215 52.917 53.050 0.137 0.000 0.940 12 N CB 0.433 38.961 38.487 0.069 0.000 1.133 12 N HN 0.292 nan 8.380 nan 0.000 0.506 13 F N 3.231 123.210 119.950 0.049 0.000 2.408 13 F HA -0.016 4.511 4.527 -0.000 0.000 0.300 13 F C 1.653 177.565 175.800 0.186 0.000 1.090 13 F CA 0.263 58.324 58.000 0.102 0.000 1.427 13 F CB -0.594 38.446 39.000 0.068 0.000 1.070 13 F HN 0.513 nan 8.300 nan 0.000 0.549 14 K N -0.854 119.707 120.400 0.268 0.000 1.699 14 K HA -0.357 3.962 4.320 -0.001 0.000 0.127 14 K C 0.983 177.610 176.600 0.045 0.000 1.157 14 K CA 1.892 58.227 56.287 0.079 0.000 0.341 14 K CB -1.618 30.901 32.500 0.032 0.000 0.645 14 K HN 0.149 nan 8.250 nan 0.000 0.848 15 T N 0.148 114.639 114.554 -0.105 0.000 3.337 15 T HA 0.295 4.644 4.350 -0.001 0.000 0.299 15 T C -1.149 173.487 174.700 -0.105 0.000 0.998 15 T CA -0.230 61.817 62.100 -0.089 0.000 0.948 15 T CB -0.035 68.756 68.868 -0.128 0.000 1.170 15 T HN 0.259 nan 8.240 nan 0.000 0.508 16 Y N 0.741 121.046 120.300 0.008 0.000 2.511 16 Y HA 0.172 4.722 4.550 -0.001 0.000 0.332 16 Y C 1.493 177.381 175.900 -0.020 0.000 1.177 16 Y CA -0.578 57.514 58.100 -0.014 0.000 1.422 16 Y CB 0.345 38.783 38.460 -0.036 0.000 1.271 16 Y HN 0.111 nan 8.280 nan 0.000 0.550 17 I N 1.970 122.619 120.570 0.132 0.000 2.454 17 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 17 I C 1.563 177.707 176.117 0.045 0.000 1.156 17 I CA 1.489 62.829 61.300 0.067 0.000 1.433 17 I CB -0.236 37.792 38.000 0.045 0.000 1.082 17 I HN 0.680 nan 8.210 nan 0.000 0.432 18 E N 0.525 120.752 120.200 0.046 0.000 2.347 18 E HA 0.086 4.436 4.350 -0.001 0.000 0.196 18 E C 1.214 177.757 176.600 -0.095 0.000 1.008 18 E CA 0.949 57.328 56.400 -0.034 0.000 0.852 18 E CB -0.181 29.473 29.700 -0.078 0.000 0.783 18 E HN 0.493 nan 8.360 nan 0.000 0.505 19 A N 0.614 123.397 122.820 -0.063 0.000 2.855 19 A HA 0.321 4.640 4.320 -0.001 0.000 0.301 19 A C -0.193 177.414 177.584 0.038 0.000 1.076 19 A CA -0.423 51.511 52.037 -0.172 0.000 1.004 19 A CB 0.176 18.973 19.000 -0.339 0.000 1.152 19 A HN -0.020 nan 8.150 nan 0.000 0.531 20 T N -0.512 114.067 114.554 0.042 0.000 2.885 20 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 20 T C 1.255 175.992 174.700 0.062 0.000 1.019 20 T CA 0.379 62.523 62.100 0.073 0.000 1.010 20 T CB 1.604 70.503 68.868 0.052 0.000 1.022 20 T HN 1.313 nan 8.240 nan 0.000 0.466 21 G N 2.788 111.632 108.800 0.074 0.000 2.698 21 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.346 21 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.346 21 G C 1.179 176.114 174.900 0.057 0.000 1.287 21 G CA 1.272 46.409 45.100 0.061 0.000 0.990 21 G HN 0.749 nan 8.290 nan 0.000 0.545 22 K N 0.300 120.723 120.400 0.038 0.000 2.063 22 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 22 K C 2.824 179.438 176.600 0.023 0.000 1.048 22 K CA 1.643 57.948 56.287 0.031 0.000 0.928 22 K CB -0.196 32.317 32.500 0.021 0.000 0.713 22 K HN 0.445 nan 8.250 nan 0.000 0.442 23 R N 0.208 120.714 120.500 0.010 0.000 2.148 23 R HA -0.043 4.296 4.340 -0.001 0.000 0.227 23 R C 2.329 178.605 176.300 -0.040 0.000 1.103 23 R CA 0.953 57.042 56.100 -0.019 0.000 0.983 23 R CB -0.229 30.054 30.300 -0.029 0.000 0.874 23 R HN 0.178 nan 8.270 nan 0.000 0.451 24 A N 1.362 124.187 122.820 0.008 0.000 1.898 24 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 24 A C 2.056 179.732 177.584 0.154 0.000 1.181 24 A CA 0.874 52.948 52.037 0.061 0.000 0.620 24 A CB -0.384 18.754 19.000 0.229 0.000 0.819 24 A HN 0.217 nan 8.150 nan 0.000 0.442 25 L N 0.422 121.715 121.223 0.117 0.000 2.083 25 L HA -0.163 4.177 4.340 -0.001 0.000 0.209 25 L C 2.093 179.011 176.870 0.080 0.000 1.083 25 L CA 2.334 57.239 54.840 0.109 0.000 0.752 25 L CB -0.765 41.337 42.059 0.072 0.000 0.899 25 L HN 0.539 nan 8.230 nan 0.000 0.433 26 E N -0.342 119.881 120.200 0.037 0.000 2.058 26 E HA -0.246 4.104 4.350 -0.001 0.000 0.194 26 E C 2.245 178.852 176.600 0.011 0.000 0.997 26 E CA 1.861 58.269 56.400 0.014 0.000 0.801 26 E CB -0.275 29.417 29.700 -0.014 0.000 0.746 26 E HN 0.574 nan 8.360 nan 0.000 0.450 27 I N 1.046 121.598 120.570 -0.031 0.000 2.315 27 I HA -0.229 3.940 4.170 -0.001 0.000 0.248 27 I C 2.537 178.726 176.117 0.120 0.000 1.117 27 I CA 0.776 62.047 61.300 -0.048 0.000 1.404 27 I CB -0.305 37.497 38.000 -0.329 0.000 1.071 27 I HN 0.077 nan 8.210 nan 0.000 0.419 28 A N 0.873 123.836 122.820 0.238 0.000 1.933 28 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 28 A C 2.320 179.989 177.584 0.141 0.000 1.175 28 A CA 1.530 53.720 52.037 0.256 0.000 0.628 28 A CB -0.373 18.768 19.000 0.235 0.000 0.814 28 A HN 0.309 nan 8.150 nan 0.000 0.444 29 K N -0.422 120.041 120.400 0.105 0.000 2.155 29 K HA 0.032 4.352 4.320 -0.001 0.000 0.203 29 K C 2.279 178.925 176.600 0.076 0.000 1.052 29 K CA 0.889 57.224 56.287 0.080 0.000 0.948 29 K CB -0.249 32.286 32.500 0.058 0.000 0.728 29 K HN 0.438 nan 8.250 nan 0.000 0.448 30 A N 1.525 124.385 122.820 0.068 0.000 1.902 30 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 30 A C 2.361 179.998 177.584 0.089 0.000 1.181 30 A CA 1.841 53.915 52.037 0.061 0.000 0.623 30 A CB -0.677 18.346 19.000 0.038 0.000 0.818 30 A HN 0.321 nan 8.150 nan 0.000 0.443 31 A N -0.311 122.573 122.820 0.108 0.000 1.877 31 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 31 A C 2.063 179.732 177.584 0.143 0.000 1.186 31 A CA 1.850 53.961 52.037 0.122 0.000 0.620 31 A CB -0.592 18.486 19.000 0.131 0.000 0.822 31 A HN 0.681 nan 8.150 nan 0.000 0.443 32 E N -0.120 120.162 120.200 0.138 0.000 2.110 32 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 32 E C 2.064 178.773 176.600 0.182 0.000 0.988 32 E CA 1.500 58.008 56.400 0.179 0.000 0.804 32 E CB -0.144 29.637 29.700 0.136 0.000 0.745 32 E HN 0.633 nan 8.360 nan 0.000 0.458 33 K N 0.260 120.731 120.400 0.119 0.000 1.985 33 K HA -0.143 4.176 4.320 -0.001 0.000 0.210 33 K C 2.092 178.745 176.600 0.087 0.000 1.047 33 K CA 1.653 57.988 56.287 0.081 0.000 0.932 33 K CB -0.106 32.428 32.500 0.056 0.000 0.716 33 K HN 0.048 nan 8.250 nan 0.000 0.439 34 V N 1.071 121.057 119.914 0.120 0.000 2.453 34 V HA -0.261 3.858 4.120 -0.001 0.000 0.252 34 V C 2.164 178.343 176.094 0.140 0.000 1.068 34 V CA 1.946 64.334 62.300 0.148 0.000 1.070 34 V CB -0.766 31.164 31.823 0.178 0.000 0.664 34 V HN 0.420 nan 8.190 nan 0.000 0.461 35 Y N 1.329 121.662 120.300 0.055 0.000 2.163 35 Y HA -0.163 4.386 4.550 -0.001 0.000 0.288 35 Y C 2.441 178.364 175.900 0.038 0.000 1.136 35 Y CA 1.627 59.751 58.100 0.039 0.000 1.147 35 Y CB -0.358 38.120 38.460 0.029 0.000 0.987 35 Y HN 0.137 nan 8.280 nan 0.000 0.509 36 K N 0.280 120.501 120.400 -0.299 0.000 2.103 36 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 36 K C 1.103 177.557 176.600 -0.243 0.000 1.048 36 K CA 1.766 57.840 56.287 -0.355 0.000 0.930 36 K CB -0.225 32.210 32.500 -0.107 0.000 0.716 36 K HN 0.651 nan 8.250 nan 0.000 0.444 37 E N -0.502 119.628 120.200 -0.118 0.000 2.411 37 E HA 0.103 4.452 4.350 -0.001 0.000 0.204 37 E C 0.244 176.834 176.600 -0.017 0.000 1.059 37 E CA 0.056 56.424 56.400 -0.053 0.000 1.112 37 E CB 0.919 30.617 29.700 -0.004 0.000 1.168 37 E HN -0.075 nan 8.360 nan 0.000 0.445 38 T N -1.254 113.257 114.554 -0.071 0.000 3.367 38 T HA 0.227 4.577 4.350 -0.001 0.000 0.273 38 T C 1.200 175.874 174.700 -0.042 0.000 0.879 38 T CA 0.259 62.350 62.100 -0.015 0.000 0.952 38 T CB 0.759 69.656 68.868 0.048 0.000 1.236 38 T HN 0.390 nan 8.240 nan 0.000 0.532 39 G N 1.532 110.254 108.800 -0.129 0.000 2.225 39 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 39 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 39 G C 0.219 175.228 174.900 0.182 0.000 0.988 39 G CA 0.224 45.298 45.100 -0.042 0.000 0.625 39 G HN 0.639 nan 8.290 nan 0.000 0.527 40 V N 2.391 122.405 119.914 0.167 0.000 2.572 40 V HA 0.382 4.502 4.120 -0.001 0.000 0.291 40 V C 1.246 177.468 176.094 0.214 0.000 1.039 40 V CA 0.571 62.961 62.300 0.149 0.000 1.055 40 V CB 1.243 33.108 31.823 0.069 0.000 0.969 40 V HN 0.343 nan 8.190 nan 0.000 0.482 41 T N 7.140 121.745 114.554 0.084 0.000 2.829 41 T HA 0.223 4.572 4.350 -0.001 0.000 0.293 41 T C -0.029 174.628 174.700 -0.071 0.000 0.970 41 T CA 0.282 62.357 62.100 -0.041 0.000 1.168 41 T CB -0.242 68.580 68.868 -0.077 0.000 0.911 41 T HN 0.320 nan 8.240 nan 0.000 0.535 42 I N 4.805 125.301 120.570 -0.124 0.000 2.466 42 I HA 0.277 4.446 4.170 -0.001 0.000 0.279 42 I C -0.001 176.021 176.117 -0.159 0.000 1.033 42 I CA -0.720 60.524 61.300 -0.093 0.000 1.123 42 I CB 1.123 39.124 38.000 0.001 0.000 1.237 42 I HN 0.313 nan 8.210 nan 0.000 0.460 43 V N 6.938 126.722 119.914 -0.217 0.000 2.509 43 V HA 0.416 4.536 4.120 -0.001 0.000 0.284 43 V C 0.257 176.209 176.094 -0.237 0.000 1.047 43 V CA -0.547 61.573 62.300 -0.300 0.000 0.952 43 V CB 2.505 33.970 31.823 -0.595 0.000 0.988 43 V HN 0.415 nan 8.190 nan 0.000 0.469 44 V N 3.752 123.536 119.914 -0.217 0.000 2.495 44 V HA 0.751 4.871 4.120 -0.001 0.000 0.298 44 V C 0.171 176.047 176.094 -0.365 0.000 1.031 44 V CA -0.425 61.695 62.300 -0.300 0.000 0.871 44 V CB 1.894 33.550 31.823 -0.278 0.000 0.988 44 V HN 0.971 nan 8.190 nan 0.000 0.432 45 A N 7.553 130.078 122.820 -0.491 0.000 2.664 45 A HA 0.814 5.134 4.320 -0.001 0.000 0.338 45 A C -2.803 174.502 177.584 -0.465 0.000 1.280 45 A CA -1.537 50.317 52.037 -0.304 0.000 0.809 45 A CB 0.543 19.480 19.000 -0.105 0.000 1.114 45 A HN 0.594 nan 8.150 nan 0.000 0.479 46 P HA 0.249 nan 4.420 nan 0.000 0.276 46 P C -0.391 176.889 177.300 -0.033 0.000 1.261 46 P CA -0.425 62.514 63.100 -0.270 0.000 0.800 46 P CB 0.489 32.081 31.700 -0.181 0.000 1.066 47 Q N 0.449 120.292 119.800 0.072 0.000 2.330 47 Q HA 0.019 4.358 4.340 -0.001 0.000 0.279 47 Q C 1.041 177.061 176.000 0.033 0.000 1.024 47 Q CA -0.347 55.490 55.803 0.057 0.000 0.900 47 Q CB 0.222 29.005 28.738 0.075 0.000 1.221 47 Q HN 0.324 nan 8.270 nan 0.000 0.396 48 L N 3.916 125.155 121.223 0.026 0.000 2.051 48 L HA -0.218 4.122 4.340 -0.001 0.000 0.214 48 L C 1.898 178.782 176.870 0.023 0.000 1.076 48 L CA 1.706 56.559 54.840 0.022 0.000 0.758 48 L CB -0.536 41.540 42.059 0.029 0.000 0.890 48 L HN 0.671 nan 8.230 nan 0.000 0.433 49 V N -0.728 119.203 119.914 0.028 0.000 3.026 49 V HA -0.205 3.914 4.120 -0.001 0.000 0.265 49 V C 1.223 177.336 176.094 0.032 0.000 1.121 49 V CA 2.060 64.376 62.300 0.028 0.000 1.142 49 V CB -0.598 31.241 31.823 0.027 0.000 0.730 49 V HN 0.571 nan 8.190 nan 0.000 0.503 50 D N -1.535 118.888 120.400 0.039 0.000 2.474 50 D HA 0.112 4.751 4.640 -0.001 0.000 0.213 50 D C 1.693 178.013 176.300 0.033 0.000 1.120 50 D CA 0.029 54.057 54.000 0.047 0.000 0.836 50 D CB 0.574 41.422 40.800 0.080 0.000 1.019 50 D HN 0.419 nan 8.370 nan 0.000 0.507 51 L N 1.114 122.347 121.223 0.016 0.000 1.990 51 L HA -0.213 4.126 4.340 -0.001 0.000 0.213 51 L C 2.567 179.439 176.870 0.002 0.000 1.072 51 L CA 1.625 56.464 54.840 -0.002 0.000 0.755 51 L CB 0.050 42.103 42.059 -0.011 0.000 0.889 51 L HN -0.085 nan 8.230 nan 0.000 0.432 52 R N -0.267 120.237 120.500 0.007 0.000 2.080 52 R HA -0.270 4.070 4.340 -0.001 0.000 0.236 52 R C 2.444 178.752 176.300 0.014 0.000 1.137 52 R CA 2.392 58.497 56.100 0.008 0.000 0.943 52 R CB -0.500 29.805 30.300 0.009 0.000 0.846 52 R HN 0.490 nan 8.270 nan 0.000 0.431 53 M N 0.421 120.034 119.600 0.021 0.000 2.082 53 M HA -0.222 4.258 4.480 -0.001 0.000 0.258 53 M C 1.969 178.289 176.300 0.032 0.000 1.069 53 M CA 1.922 57.239 55.300 0.028 0.000 1.102 53 M CB -0.210 32.410 32.600 0.034 0.000 1.336 53 M HN 0.311 nan 8.290 nan 0.000 0.404 54 I N 0.595 121.186 120.570 0.035 0.000 2.226 54 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 54 I C 2.712 178.843 176.117 0.023 0.000 1.100 54 I CA 1.236 62.559 61.300 0.039 0.000 1.374 54 I CB -0.680 37.340 38.000 0.034 0.000 1.057 54 I HN 0.454 nan 8.210 nan 0.000 0.413 55 A N 0.351 123.177 122.820 0.010 0.000 1.972 55 A HA -0.194 4.126 4.320 -0.001 0.000 0.219 55 A C 2.079 179.671 177.584 0.013 0.000 1.169 55 A CA 1.451 53.492 52.037 0.006 0.000 0.635 55 A CB -0.496 18.503 19.000 -0.002 0.000 0.810 55 A HN 0.477 nan 8.150 nan 0.000 0.446 56 E N 0.055 120.264 120.200 0.016 0.000 2.435 56 E HA -0.034 4.316 4.350 -0.001 0.000 0.195 56 E C 1.066 177.680 176.600 0.023 0.000 1.029 56 E CA 0.844 57.255 56.400 0.018 0.000 0.865 56 E CB 0.007 29.717 29.700 0.017 0.000 0.833 56 E HN 0.714 nan 8.360 nan 0.000 0.510 57 S N -0.472 115.245 115.700 0.029 0.000 2.749 57 S HA 0.324 4.794 4.470 -0.001 0.000 0.246 57 S C -0.054 174.571 174.600 0.041 0.000 1.023 57 S CA -0.564 57.657 58.200 0.034 0.000 1.012 57 S CB 0.909 64.131 63.200 0.037 0.000 0.942 57 S HN -0.068 nan 8.310 nan 0.000 0.531 58 V N 1.030 120.968 119.914 0.039 0.000 2.932 58 V HA 0.352 4.471 4.120 -0.001 0.000 0.307 58 V C 0.049 176.166 176.094 0.038 0.000 1.147 58 V CA -0.631 61.697 62.300 0.047 0.000 0.951 58 V CB 2.388 34.241 31.823 0.049 0.000 1.031 58 V HN 0.318 nan 8.190 nan 0.000 0.426 59 E N 2.824 123.056 120.200 0.053 0.000 2.170 59 E HA 0.049 4.399 4.350 -0.001 0.000 0.191 59 E C 0.895 177.487 176.600 -0.014 0.000 0.981 59 E CA 0.524 56.951 56.400 0.045 0.000 0.830 59 E CB 0.312 30.075 29.700 0.105 0.000 0.775 59 E HN 0.730 nan 8.360 nan 0.000 0.470 60 I N 0.295 120.835 120.570 -0.050 0.000 2.993 60 I HA 0.123 4.293 4.170 -0.001 0.000 0.286 60 I C -2.375 173.688 176.117 -0.090 0.000 1.215 60 I CA -2.026 59.175 61.300 -0.165 0.000 1.393 60 I CB -0.221 37.683 38.000 -0.160 0.000 1.371 60 I HN -0.313 nan 8.210 nan 0.000 0.602 61 P HA 0.131 nan 4.420 nan 0.000 0.267 61 P C -0.868 176.475 177.300 0.072 0.000 1.205 61 P CA -0.057 63.060 63.100 0.029 0.000 0.765 61 P CB 0.788 32.529 31.700 0.069 0.000 0.828 62 V N 5.550 125.536 119.914 0.120 0.000 2.357 62 V HA 0.344 4.463 4.120 -0.001 0.000 0.284 62 V C -0.237 175.985 176.094 0.214 0.000 1.018 62 V CA -0.326 62.030 62.300 0.093 0.000 0.841 62 V CB 0.272 32.097 31.823 0.003 0.000 0.991 62 V HN 0.352 nan 8.190 nan 0.000 0.437 63 F N 2.865 122.739 119.950 -0.127 0.000 2.425 63 F HA 0.775 5.302 4.527 -0.001 0.000 0.331 63 F C 0.739 176.480 175.800 -0.098 0.000 1.085 63 F CA -0.835 57.107 58.000 -0.096 0.000 1.028 63 F CB 1.618 40.565 39.000 -0.090 0.000 1.177 63 F HN 0.532 nan 8.300 nan 0.000 0.487 64 A N 2.139 124.984 122.820 0.041 0.000 2.287 64 A HA 0.329 4.648 4.320 -0.001 0.000 0.273 64 A C 0.718 178.341 177.584 0.065 0.000 1.091 64 A CA -0.280 51.767 52.037 0.017 0.000 0.817 64 A CB 0.501 19.485 19.000 -0.026 0.000 1.069 64 A HN 0.885 nan 8.150 nan 0.000 0.492 65 Q N -1.121 118.714 119.800 0.059 0.000 2.408 65 Q HA 0.128 4.468 4.340 -0.001 0.000 0.205 65 Q C -0.421 175.674 176.000 0.157 0.000 0.919 65 Q CA 0.817 56.667 55.803 0.077 0.000 0.932 65 Q CB 0.187 28.944 28.738 0.033 0.000 1.058 65 Q HN 0.823 nan 8.270 nan 0.000 0.517 66 H N -1.089 117.989 119.070 0.012 0.000 3.020 66 H HA 0.363 4.919 4.556 -0.001 0.000 0.303 66 H C -1.850 173.479 175.328 0.000 0.000 1.332 66 H CA -0.896 55.160 56.048 0.013 0.000 1.282 66 H CB 0.707 30.473 29.762 0.007 0.000 1.928 66 H HN 0.078 nan 8.280 nan 0.000 0.519 67 I N 0.304 120.376 120.570 -0.830 0.000 2.894 67 I HA 0.584 4.753 4.170 -0.001 0.000 0.302 67 I C -1.307 174.418 176.117 -0.655 0.000 1.188 67 I CA -0.983 60.010 61.300 -0.511 0.000 1.014 67 I CB 2.646 40.501 38.000 -0.241 0.000 1.242 67 I HN 0.399 nan 8.210 nan 0.000 0.430 68 D N 4.515 124.774 120.400 -0.236 0.000 2.277 68 D HA 0.357 4.997 4.640 -0.001 0.000 0.250 68 D C -2.331 173.923 176.300 -0.076 0.000 1.032 68 D CA -1.408 52.552 54.000 -0.067 0.000 0.947 68 D CB 1.803 42.678 40.800 0.125 0.000 1.159 68 D HN 0.404 nan 8.370 nan 0.000 0.460 69 P HA 0.153 nan 4.420 nan 0.000 0.237 69 P C -0.306 176.929 177.300 -0.108 0.000 1.723 69 P CA 0.090 63.149 63.100 -0.068 0.000 0.882 69 P CB -0.437 31.238 31.700 -0.043 0.000 1.810 70 I N -3.764 116.723 120.570 -0.139 0.000 2.822 70 I HA 0.582 4.751 4.170 -0.001 0.000 0.312 70 I C -0.078 175.977 176.117 -0.104 0.000 1.011 70 I CA -1.250 59.907 61.300 -0.238 0.000 1.105 70 I CB 1.895 39.607 38.000 -0.480 0.000 1.291 70 I HN -0.333 nan 8.210 nan 0.000 0.474 71 K N 2.490 122.860 120.400 -0.049 0.000 2.185 71 K HA 0.545 4.864 4.320 -0.001 0.000 0.240 71 K C -2.590 174.079 176.600 0.114 0.000 0.983 71 K CA -1.788 54.518 56.287 0.031 0.000 0.873 71 K CB 1.256 33.779 32.500 0.040 0.000 1.118 71 K HN 0.381 nan 8.250 nan 0.000 0.441 72 P HA 0.076 nan 4.420 nan 0.000 0.264 72 P C 0.002 177.338 177.300 0.060 0.000 1.183 72 P CA 0.568 63.710 63.100 0.071 0.000 0.763 72 P CB 0.509 32.227 31.700 0.030 0.000 0.807 73 G N 1.140 109.943 108.800 0.006 0.000 2.491 73 G HA2 0.058 4.017 3.960 -0.001 0.000 0.183 73 G HA3 0.058 4.017 3.960 -0.001 0.000 0.183 73 G C -1.115 173.587 174.900 -0.330 0.000 1.221 73 G CA -0.520 44.493 45.100 -0.144 0.000 0.996 73 G HN 0.264 nan 8.290 nan 0.000 0.474 74 S N 1.814 117.158 115.700 -0.593 0.000 2.955 74 S HA 0.534 5.004 4.470 -0.001 0.000 0.294 74 S C -0.796 173.321 174.600 -0.805 0.000 1.198 74 S CA -0.370 57.515 58.200 -0.524 0.000 1.008 74 S CB -0.244 62.767 63.200 -0.314 0.000 1.279 74 S HN 0.503 nan 8.310 nan 0.000 0.508 75 H N 1.073 120.082 119.070 -0.102 0.000 2.514 75 H HA 0.170 4.726 4.556 -0.001 0.000 0.226 75 H C -0.253 175.064 175.328 -0.017 0.000 1.421 75 H CA -0.600 55.311 56.048 -0.229 0.000 1.394 75 H CB -0.255 29.302 29.762 -0.342 0.000 1.701 75 H HN 0.291 nan 8.280 nan 0.000 0.515 76 T N 0.651 115.268 114.554 0.105 0.000 2.905 76 T HA 0.174 4.523 4.350 -0.001 0.000 0.299 76 T C 1.449 176.319 174.700 0.282 0.000 1.024 76 T CA 1.568 63.757 62.100 0.149 0.000 1.151 76 T CB 0.441 69.361 68.868 0.087 0.000 0.987 76 T HN 0.883 nan 8.240 nan 0.000 0.535 77 G N 2.395 111.309 108.800 0.189 0.000 2.184 77 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.264 77 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.264 77 G C 0.116 175.082 174.900 0.110 0.000 0.975 77 G CA 0.097 45.273 45.100 0.127 0.000 0.642 77 G HN 0.871 nan 8.290 nan 0.000 0.536 78 H N -0.683 118.433 119.070 0.075 0.000 2.488 78 H HA 0.458 5.014 4.556 -0.001 0.000 0.347 78 H C -0.060 175.308 175.328 0.067 0.000 1.174 78 H CA -0.349 55.746 56.048 0.078 0.000 1.307 78 H CB 1.882 31.692 29.762 0.080 0.000 1.517 78 H HN 0.043 nan 8.280 nan 0.000 0.554 79 V N 3.850 123.867 119.914 0.171 0.000 2.339 79 V HA -0.020 4.099 4.120 -0.001 0.000 0.261 79 V C 0.173 176.301 176.094 0.056 0.000 1.058 79 V CA -0.386 61.971 62.300 0.095 0.000 0.897 79 V CB 0.319 32.189 31.823 0.077 0.000 1.052 79 V HN 0.340 nan 8.190 nan 0.000 0.480 80 L N 9.554 130.809 121.223 0.055 0.000 2.361 80 L HA 0.351 4.691 4.340 -0.001 0.000 0.278 80 L C -1.441 175.426 176.870 -0.004 0.000 1.113 80 L CA -1.063 53.796 54.840 0.031 0.000 0.849 80 L CB 1.150 43.238 42.059 0.047 0.000 1.155 80 L HN 0.299 nan 8.230 nan 0.000 0.452 81 P HA -0.205 nan 4.420 nan 0.000 0.214 81 P C 0.900 178.177 177.300 -0.038 0.000 1.163 81 P CA 1.671 64.743 63.100 -0.047 0.000 0.889 81 P CB 0.096 31.764 31.700 -0.054 0.000 0.790 82 E N -0.242 119.944 120.200 -0.024 0.000 2.204 82 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 82 E C 1.968 178.559 176.600 -0.016 0.000 0.990 82 E CA 1.471 57.858 56.400 -0.021 0.000 0.821 82 E CB -1.217 28.475 29.700 -0.013 0.000 0.750 82 E HN 0.197 nan 8.360 nan 0.000 0.477 83 A N 1.795 124.610 122.820 -0.008 0.000 1.898 83 A HA -0.071 4.249 4.320 -0.001 0.000 0.216 83 A C 2.616 180.193 177.584 -0.012 0.000 1.181 83 A CA 1.362 53.397 52.037 -0.003 0.000 0.620 83 A CB -0.709 18.297 19.000 0.010 0.000 0.819 83 A HN 0.144 nan 8.150 nan 0.000 0.442 84 V N 0.249 120.150 119.914 -0.021 0.000 2.407 84 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 84 V C 2.554 178.621 176.094 -0.045 0.000 1.055 84 V CA 2.383 64.663 62.300 -0.033 0.000 1.049 84 V CB -0.596 31.197 31.823 -0.049 0.000 0.662 84 V HN 0.615 nan 8.190 nan 0.000 0.455 85 K N 1.081 121.453 120.400 -0.047 0.000 2.025 85 K HA -0.189 4.131 4.320 -0.001 0.000 0.207 85 K C 2.160 178.739 176.600 -0.034 0.000 1.049 85 K CA 1.923 58.180 56.287 -0.050 0.000 0.933 85 K CB -0.452 32.020 32.500 -0.048 0.000 0.714 85 K HN 0.505 nan 8.250 nan 0.000 0.438 86 E N -0.611 119.575 120.200 -0.024 0.000 2.204 86 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 86 E C 1.307 177.899 176.600 -0.013 0.000 0.990 86 E CA 0.919 57.309 56.400 -0.016 0.000 0.821 86 E CB -0.146 29.548 29.700 -0.010 0.000 0.750 86 E HN 0.406 nan 8.360 nan 0.000 0.477 87 A N -0.104 122.707 122.820 -0.015 0.000 2.209 87 A HA 0.137 4.456 4.320 -0.001 0.000 0.212 87 A C 1.776 179.351 177.584 -0.014 0.000 1.158 87 A CA 1.147 53.177 52.037 -0.011 0.000 0.742 87 A CB -0.362 18.632 19.000 -0.010 0.000 0.790 87 A HN 0.500 nan 8.150 nan 0.000 0.472 88 G N -2.460 106.327 108.800 -0.022 0.000 2.201 88 G HA2 0.143 4.103 3.960 -0.001 0.000 0.212 88 G HA3 0.143 4.103 3.960 -0.001 0.000 0.212 88 G C 0.470 175.349 174.900 -0.034 0.000 0.994 88 G CA 0.155 45.242 45.100 -0.022 0.000 0.644 88 G HN 1.533 nan 8.290 nan 0.000 0.508 89 A N 0.145 122.934 122.820 -0.051 0.000 2.425 89 A HA 0.646 4.966 4.320 -0.001 0.000 0.242 89 A C 1.597 179.107 177.584 -0.124 0.000 1.077 89 A CA 0.952 52.941 52.037 -0.081 0.000 0.781 89 A CB 0.769 19.707 19.000 -0.104 0.000 1.020 89 A HN 1.625 nan 8.150 nan 0.000 0.494 90 V N -0.464 119.344 119.914 -0.175 0.000 3.477 90 V HA 0.635 4.755 4.120 -0.001 0.000 0.297 90 V C 0.597 176.401 176.094 -0.484 0.000 1.433 90 V CA 0.637 62.814 62.300 -0.205 0.000 1.052 90 V CB -0.674 31.111 31.823 -0.063 0.000 0.895 90 V HN 1.564 nan 8.190 nan 0.000 0.438 91 G N -0.989 107.270 108.800 -0.901 0.000 2.548 91 G HA2 0.562 4.522 3.960 -0.001 0.000 0.301 91 G HA3 0.562 4.522 3.960 -0.001 0.000 0.301 91 G C -1.323 172.936 174.900 -1.068 0.000 1.349 91 G CA 0.185 44.393 45.100 -1.486 0.000 0.792 91 G HN 0.382 nan 8.290 nan 0.000 0.481 92 T N -0.703 113.468 114.554 -0.638 0.000 2.942 92 T HA 0.571 4.920 4.350 -0.001 0.000 0.327 92 T C -1.012 173.780 174.700 0.152 0.000 1.360 92 T CA -0.509 61.524 62.100 -0.112 0.000 1.055 92 T CB 1.200 69.995 68.868 -0.121 0.000 1.261 92 T HN 0.528 nan 8.240 nan 0.000 0.485 93 L N 3.881 125.224 121.223 0.199 0.000 2.399 93 L HA 0.711 5.051 4.340 -0.001 0.000 0.266 93 L C -0.465 176.493 176.870 0.146 0.000 1.114 93 L CA -0.793 54.167 54.840 0.200 0.000 0.804 93 L CB 1.028 43.194 42.059 0.178 0.000 1.146 93 L HN 0.487 nan 8.230 nan 0.000 0.451 94 L N 1.888 123.203 121.223 0.153 0.000 2.424 94 L HA 0.321 4.661 4.340 -0.001 0.000 0.258 94 L C -0.058 176.904 176.870 0.154 0.000 0.995 94 L CA -0.764 54.161 54.840 0.142 0.000 0.821 94 L CB 1.898 44.003 42.059 0.077 0.000 1.383 94 L HN 0.698 nan 8.230 nan 0.000 0.410 95 N N 1.088 119.888 118.700 0.167 0.000 2.721 95 N HA -0.267 4.473 4.740 -0.001 0.000 0.249 95 N C -0.293 175.284 175.510 0.111 0.000 1.072 95 N CA 0.871 53.994 53.050 0.121 0.000 0.710 95 N CB -1.271 37.262 38.487 0.076 0.000 0.993 95 N HN 0.748 nan 8.380 nan 0.000 0.547 96 H N -0.728 118.382 119.070 0.066 0.000 2.790 96 H HA 0.292 4.847 4.556 -0.001 0.000 0.358 96 H C 1.447 176.791 175.328 0.027 0.000 1.103 96 H CA 1.010 57.086 56.048 0.047 0.000 1.426 96 H CB 0.821 30.613 29.762 0.050 0.000 1.424 96 H HN 0.197 nan 8.280 nan 0.000 0.599 97 S N 2.045 117.466 115.700 -0.464 0.000 2.407 97 S HA -0.226 4.243 4.470 -0.001 0.000 0.235 97 S C 1.327 175.948 174.600 0.034 0.000 1.036 97 S CA 2.036 60.121 58.200 -0.192 0.000 1.013 97 S CB -0.193 62.849 63.200 -0.264 0.000 0.820 97 S HN 0.799 nan 8.310 nan 0.000 0.476 98 E N 0.001 120.379 120.200 0.296 0.000 2.489 98 E HA 0.157 4.507 4.350 -0.001 0.000 0.193 98 E C 0.144 176.799 176.600 0.092 0.000 1.057 98 E CA -0.014 56.503 56.400 0.194 0.000 0.866 98 E CB 0.226 30.049 29.700 0.204 0.000 0.916 98 E HN 0.292 nan 8.360 nan 0.000 0.500 99 N N 0.530 119.288 118.700 0.097 0.000 2.605 99 N HA 0.076 4.816 4.740 -0.001 0.000 0.265 99 N C -1.349 174.173 175.510 0.019 0.000 1.625 99 N CA -0.217 52.833 53.050 -0.000 0.000 0.862 99 N CB 0.338 38.789 38.487 -0.059 0.000 1.415 99 N HN -0.114 nan 8.380 nan 0.000 0.513 100 R N 0.459 120.973 120.500 0.023 0.000 2.640 100 R HA 0.245 4.585 4.340 -0.001 0.000 0.270 100 R C 0.232 176.549 176.300 0.029 0.000 1.024 100 R CA 0.528 56.645 56.100 0.028 0.000 1.085 100 R CB 0.628 30.935 30.300 0.012 0.000 0.963 100 R HN 0.269 nan 8.270 nan 0.000 0.426 101 M N 2.109 121.739 119.600 0.050 0.000 2.705 101 M HA 0.398 4.878 4.480 -0.001 0.000 0.311 101 M C 0.011 176.335 176.300 0.039 0.000 1.214 101 M CA -0.942 54.394 55.300 0.059 0.000 0.920 101 M CB 1.575 34.232 32.600 0.095 0.000 1.687 101 M HN 0.369 nan 8.290 nan 0.000 0.481 102 I N 1.827 122.420 120.570 0.038 0.000 2.416 102 I HA -0.057 4.112 4.170 -0.001 0.000 0.288 102 I C 1.123 177.255 176.117 0.025 0.000 1.051 102 I CA -0.323 60.993 61.300 0.027 0.000 1.375 102 I CB 1.219 39.235 38.000 0.026 0.000 1.407 102 I HN 0.656 nan 8.210 nan 0.000 0.516 103 L N 7.494 128.729 121.223 0.019 0.000 2.030 103 L HA -0.322 4.018 4.340 -0.001 0.000 0.222 103 L C 2.399 179.277 176.870 0.014 0.000 1.082 103 L CA 2.707 57.557 54.840 0.016 0.000 0.785 103 L CB -0.798 41.267 42.059 0.011 0.000 0.895 103 L HN 0.780 nan 8.230 nan 0.000 0.439 104 A N -1.274 121.553 122.820 0.012 0.000 1.908 104 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 104 A C 2.004 179.593 177.584 0.008 0.000 1.181 104 A CA 1.896 53.938 52.037 0.008 0.000 0.627 104 A CB -0.839 18.165 19.000 0.007 0.000 0.818 104 A HN 0.610 nan 8.150 nan 0.000 0.445 105 D N -0.210 120.200 120.400 0.016 0.000 2.144 105 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 105 D C 1.937 178.246 176.300 0.016 0.000 0.984 105 D CA 0.755 54.767 54.000 0.019 0.000 0.834 105 D CB -0.360 40.464 40.800 0.041 0.000 0.955 105 D HN 0.411 nan 8.370 nan 0.000 0.465 106 L N 0.975 122.211 121.223 0.023 0.000 1.989 106 L HA -0.244 4.096 4.340 -0.001 0.000 0.211 106 L C 2.387 179.261 176.870 0.006 0.000 1.071 106 L CA 1.929 56.782 54.840 0.021 0.000 0.749 106 L CB -0.228 41.849 42.059 0.029 0.000 0.890 106 L HN 0.014 nan 8.230 nan 0.000 0.431 107 E N 0.117 120.319 120.200 0.003 0.000 2.274 107 E HA -0.131 4.219 4.350 -0.001 0.000 0.194 107 E C 1.753 178.346 176.600 -0.011 0.000 0.996 107 E CA 1.267 57.664 56.400 -0.004 0.000 0.840 107 E CB -0.288 29.410 29.700 -0.003 0.000 0.772 107 E HN 0.415 nan 8.360 nan 0.000 0.491 108 A N 1.163 123.976 122.820 -0.012 0.000 1.929 108 A HA 0.199 4.519 4.320 -0.001 0.000 0.216 108 A C 2.487 180.052 177.584 -0.031 0.000 1.176 108 A CA 1.564 53.589 52.037 -0.020 0.000 0.628 108 A CB -0.890 18.098 19.000 -0.020 0.000 0.816 108 A HN 0.435 nan 8.150 nan 0.000 0.444 109 A N 0.063 122.863 122.820 -0.033 0.000 1.930 109 A HA -0.042 4.278 4.320 -0.001 0.000 0.217 109 A C 2.087 179.641 177.584 -0.051 0.000 1.175 109 A CA 1.420 53.425 52.037 -0.055 0.000 0.627 109 A CB -0.568 18.392 19.000 -0.067 0.000 0.815 109 A HN 0.492 nan 8.150 nan 0.000 0.443 110 I N -0.919 119.632 120.570 -0.033 0.000 2.179 110 I HA -0.241 3.929 4.170 -0.001 0.000 0.242 110 I C 2.683 178.780 176.117 -0.033 0.000 1.088 110 I CA 0.992 62.275 61.300 -0.028 0.000 1.357 110 I CB -0.336 37.655 38.000 -0.015 0.000 1.051 110 I HN 0.198 nan 8.210 nan 0.000 0.409 111 R N 0.617 121.099 120.500 -0.030 0.000 2.073 111 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 111 R C 2.294 178.572 176.300 -0.035 0.000 1.134 111 R CA 1.223 57.305 56.100 -0.030 0.000 0.952 111 R CB -0.996 29.289 30.300 -0.025 0.000 0.850 111 R HN 0.199 nan 8.270 nan 0.000 0.433 112 R N 0.949 121.425 120.500 -0.041 0.000 2.091 112 R HA -0.044 4.296 4.340 -0.001 0.000 0.238 112 R C 2.056 178.325 176.300 -0.053 0.000 1.136 112 R CA 1.838 57.911 56.100 -0.046 0.000 0.959 112 R CB -0.806 29.461 30.300 -0.055 0.000 0.856 112 R HN 0.302 nan 8.270 nan 0.000 0.437 113 A N 0.162 122.946 122.820 -0.060 0.000 1.969 113 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 113 A C 1.901 179.448 177.584 -0.063 0.000 1.169 113 A CA 1.558 53.553 52.037 -0.072 0.000 0.635 113 A CB -0.360 18.592 19.000 -0.080 0.000 0.810 113 A HN 0.486 nan 8.150 nan 0.000 0.445 114 E N 0.009 120.179 120.200 -0.050 0.000 2.047 114 E HA -0.182 4.168 4.350 -0.001 0.000 0.191 114 E C 1.921 178.497 176.600 -0.039 0.000 0.987 114 E CA 1.259 57.633 56.400 -0.043 0.000 0.799 114 E CB -0.246 29.433 29.700 -0.036 0.000 0.752 114 E HN 0.733 nan 8.360 nan 0.000 0.449 115 E N 0.562 120.740 120.200 -0.036 0.000 2.130 115 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 115 E C 1.994 178.575 176.600 -0.032 0.000 0.998 115 E CA 1.125 57.507 56.400 -0.030 0.000 0.806 115 E CB -0.002 29.681 29.700 -0.028 0.000 0.738 115 E HN 0.073 nan 8.360 nan 0.000 0.459 116 V N -0.201 119.689 119.914 -0.040 0.000 3.406 116 V HA 0.070 4.189 4.120 -0.001 0.000 0.263 116 V C 1.233 177.297 176.094 -0.050 0.000 1.172 116 V CA 0.951 63.226 62.300 -0.043 0.000 1.140 116 V CB 0.177 31.970 31.823 -0.049 0.000 0.784 116 V HN 0.537 nan 8.190 nan 0.000 0.467 117 G N 0.754 109.523 108.800 -0.052 0.000 2.171 117 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.238 117 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.238 117 G C -0.161 174.691 174.900 -0.081 0.000 1.039 117 G CA 0.040 45.107 45.100 -0.055 0.000 0.759 117 G HN 0.422 nan 8.290 nan 0.000 0.501 118 L N 0.234 121.396 121.223 -0.103 0.000 2.307 118 L HA 0.583 4.923 4.340 -0.001 0.000 0.284 118 L C 1.248 178.021 176.870 -0.161 0.000 1.023 118 L CA -0.951 53.789 54.840 -0.166 0.000 0.810 118 L CB 1.415 43.364 42.059 -0.184 0.000 1.231 118 L HN 0.185 nan 8.230 nan 0.000 0.423 119 M N 2.121 121.595 119.600 -0.211 0.000 2.232 119 M HA 0.166 4.645 4.480 -0.001 0.000 0.321 119 M C 0.151 176.408 176.300 -0.072 0.000 1.101 119 M CA 0.255 55.507 55.300 -0.080 0.000 1.181 119 M CB 0.873 33.517 32.600 0.073 0.000 1.432 119 M HN 0.584 nan 8.290 nan 0.000 0.457 120 T N 0.828 115.432 114.554 0.084 0.000 2.824 120 T HA 0.641 4.990 4.350 -0.001 0.000 0.282 120 T C -0.622 174.255 174.700 0.296 0.000 0.993 120 T CA -0.920 61.252 62.100 0.120 0.000 0.967 120 T CB 1.443 70.339 68.868 0.046 0.000 0.960 120 T HN 0.770 nan 8.240 nan 0.000 0.441 121 M N 4.069 123.858 119.600 0.315 0.000 1.987 121 M HA 0.444 4.924 4.480 -0.001 0.000 0.298 121 M C -1.647 174.774 176.300 0.202 0.000 0.892 121 M CA -0.690 54.805 55.300 0.325 0.000 0.885 121 M CB 0.692 33.478 32.600 0.310 0.000 1.469 121 M HN 0.544 nan 8.290 nan 0.000 0.389 122 V N 3.698 123.706 119.914 0.157 0.000 2.432 122 V HA 0.277 4.397 4.120 -0.001 0.000 0.275 122 V C 0.108 176.258 176.094 0.093 0.000 1.043 122 V CA -0.659 61.707 62.300 0.111 0.000 0.925 122 V CB 0.873 32.743 31.823 0.077 0.000 0.985 122 V HN 0.873 nan 8.190 nan 0.000 0.466 123 C N 4.398 123.747 119.300 0.082 0.000 2.466 123 C HA 0.696 5.156 4.460 -0.001 0.000 0.379 123 C C 0.820 175.819 174.990 0.014 0.000 1.251 123 C CA -0.416 58.627 59.018 0.040 0.000 2.263 123 C CB 0.534 28.280 27.740 0.010 0.000 2.511 123 C HN 1.031 nan 8.230 nan 0.000 0.573 124 S N 1.486 117.183 115.700 -0.005 0.000 2.599 124 S HA 0.459 4.929 4.470 -0.001 0.000 0.287 124 S C 0.104 174.687 174.600 -0.028 0.000 1.105 124 S CA -0.678 57.517 58.200 -0.008 0.000 0.899 124 S CB 1.327 64.530 63.200 0.005 0.000 1.100 124 S HN 0.840 nan 8.310 nan 0.000 0.482 125 N N 0.607 119.292 118.700 -0.026 0.000 2.250 125 N HA 0.073 4.812 4.740 -0.001 0.000 0.190 125 N C -0.064 175.435 175.510 -0.019 0.000 1.116 125 N CA -0.091 52.940 53.050 -0.032 0.000 0.881 125 N CB -0.269 38.198 38.487 -0.033 0.000 1.006 125 N HN 0.926 nan 8.380 nan 0.000 0.491 126 N N -1.105 117.588 118.700 -0.011 0.000 3.046 126 N HA 0.224 4.964 4.740 -0.001 0.000 0.243 126 N C -2.863 172.645 175.510 -0.003 0.000 1.452 126 N CA -1.156 51.890 53.050 -0.007 0.000 0.882 126 N CB 1.572 40.055 38.487 -0.006 0.000 1.425 126 N HN -0.421 nan 8.380 nan 0.000 0.517 127 P HA -0.200 nan 4.420 nan 0.000 0.214 127 P C 1.382 178.683 177.300 0.002 0.000 1.163 127 P CA 2.678 65.779 63.100 0.001 0.000 0.889 127 P CB -0.099 31.602 31.700 0.001 0.000 0.790 128 A N -0.726 122.094 122.820 0.001 0.000 1.883 128 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 128 A C 2.376 179.961 177.584 0.002 0.000 1.186 128 A CA 2.210 54.247 52.037 0.001 0.000 0.624 128 A CB -1.798 17.202 19.000 0.000 0.000 0.822 128 A HN 0.057 nan 8.150 nan 0.000 0.444 129 V N -0.087 119.828 119.914 0.001 0.000 2.407 129 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 129 V C 2.749 178.846 176.094 0.005 0.000 1.055 129 V CA 2.200 64.502 62.300 0.002 0.000 1.049 129 V CB -0.730 31.093 31.823 -0.000 0.000 0.662 129 V HN 0.570 nan 8.190 nan 0.000 0.455 130 S N 0.312 116.015 115.700 0.005 0.000 2.382 130 S HA -0.181 4.289 4.470 -0.001 0.000 0.228 130 S C 2.220 176.825 174.600 0.009 0.000 1.027 130 S CA 1.430 59.636 58.200 0.010 0.000 0.991 130 S CB -0.436 62.770 63.200 0.009 0.000 0.823 130 S HN 0.668 nan 8.310 nan 0.000 0.469 131 A N 1.563 124.387 122.820 0.006 0.000 1.898 131 A HA 0.157 4.476 4.320 -0.001 0.000 0.216 131 A C 2.369 179.955 177.584 0.004 0.000 1.181 131 A CA 1.621 53.660 52.037 0.004 0.000 0.620 131 A CB -1.093 17.909 19.000 0.002 0.000 0.819 131 A HN 0.509 nan 8.150 nan 0.000 0.442 132 A N -0.578 122.245 122.820 0.004 0.000 1.902 132 A HA -0.017 4.303 4.320 -0.001 0.000 0.217 132 A C 2.223 179.811 177.584 0.006 0.000 1.181 132 A CA 1.796 53.836 52.037 0.004 0.000 0.623 132 A CB -0.941 18.062 19.000 0.005 0.000 0.818 132 A HN 0.383 nan 8.150 nan 0.000 0.443 133 V N -0.171 119.749 119.914 0.009 0.000 2.407 133 V HA -0.250 3.869 4.120 -0.001 0.000 0.248 133 V C 3.047 179.146 176.094 0.009 0.000 1.055 133 V CA 1.873 64.181 62.300 0.013 0.000 1.049 133 V CB -1.140 30.696 31.823 0.021 0.000 0.662 133 V HN 0.627 nan 8.190 nan 0.000 0.455 134 A N 0.081 122.905 122.820 0.006 0.000 1.908 134 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 134 A C 2.368 179.949 177.584 -0.005 0.000 1.181 134 A CA 1.984 54.021 52.037 -0.000 0.000 0.627 134 A CB -0.760 18.240 19.000 0.000 0.000 0.818 134 A HN 0.601 nan 8.150 nan 0.000 0.445 135 A N -0.612 122.206 122.820 -0.003 0.000 2.178 135 A HA 0.098 4.418 4.320 -0.001 0.000 0.218 135 A C 1.840 179.420 177.584 -0.006 0.000 1.157 135 A CA 1.120 53.154 52.037 -0.005 0.000 0.689 135 A CB -0.502 18.496 19.000 -0.003 0.000 0.787 135 A HN 0.488 nan 8.150 nan 0.000 0.465 136 L N -1.479 119.742 121.223 -0.004 0.000 2.591 136 L HA 0.054 4.393 4.340 -0.001 0.000 0.228 136 L C 0.689 177.552 176.870 -0.011 0.000 1.133 136 L CA 0.271 55.108 54.840 -0.005 0.000 0.880 136 L CB -0.548 41.511 42.059 0.000 0.000 1.033 136 L HN 0.512 nan 8.230 nan 0.000 0.450 137 N N 0.063 118.754 118.700 -0.015 0.000 2.727 137 N HA -0.111 4.629 4.740 -0.001 0.000 0.251 137 N C -2.491 172.998 175.510 -0.034 0.000 1.040 137 N CA 0.051 53.085 53.050 -0.027 0.000 0.712 137 N CB -0.562 37.909 38.487 -0.027 0.000 0.912 137 N HN 0.180 nan 8.380 nan 0.000 0.545 138 P HA 0.288 nan 4.420 nan 0.000 0.284 138 P C 0.433 177.680 177.300 -0.088 0.000 1.292 138 P CA -0.524 62.559 63.100 -0.028 0.000 0.800 138 P CB 0.666 32.373 31.700 0.013 0.000 1.188 139 D N -1.233 119.094 120.400 -0.121 0.000 2.103 139 D HA -0.037 4.602 4.640 -0.001 0.000 0.199 139 D C 0.098 176.023 176.300 -0.626 0.000 0.978 139 D CA 1.916 55.678 54.000 -0.397 0.000 0.829 139 D CB -0.088 40.473 40.800 -0.398 0.000 0.981 139 D HN 0.405 nan 8.370 nan 0.000 0.464 140 Y N -0.914 119.418 120.300 0.054 0.000 2.512 140 Y HA 0.460 5.010 4.550 -0.001 0.000 0.348 140 Y C -0.341 175.584 175.900 0.041 0.000 0.990 140 Y CA -1.143 56.984 58.100 0.045 0.000 1.033 140 Y CB 2.382 40.874 38.460 0.053 0.000 1.259 140 Y HN -0.356 nan 8.280 nan 0.000 0.461 141 V N 2.144 122.169 119.914 0.185 0.000 2.487 141 V HA 0.892 5.011 4.120 -0.001 0.000 0.298 141 V C -1.034 175.120 176.094 0.099 0.000 1.028 141 V CA -0.581 61.786 62.300 0.112 0.000 0.860 141 V CB 1.047 32.908 31.823 0.064 0.000 0.991 141 V HN 0.907 nan 8.190 nan 0.000 0.427 142 A N 6.737 129.603 122.820 0.078 0.000 2.256 142 A HA 0.726 5.045 4.320 -0.001 0.000 0.317 142 A C -0.530 177.068 177.584 0.024 0.000 1.318 142 A CA -0.506 51.560 52.037 0.049 0.000 0.894 142 A CB 0.999 20.028 19.000 0.047 0.000 1.165 142 A HN 1.101 nan 8.150 nan 0.000 0.525 143 V N 2.917 122.841 119.914 0.016 0.000 2.455 143 V HA 0.302 4.422 4.120 -0.001 0.000 0.273 143 V C 0.093 176.182 176.094 -0.009 0.000 1.045 143 V CA 0.053 62.354 62.300 0.002 0.000 0.976 143 V CB 0.202 32.028 31.823 0.005 0.000 0.993 143 V HN 0.869 nan 8.190 nan 0.000 0.475 144 E N 5.804 125.988 120.200 -0.027 0.000 2.343 144 E HA 0.306 4.656 4.350 -0.001 0.000 0.260 144 E C -2.849 173.726 176.600 -0.041 0.000 0.908 144 E CA -1.897 54.482 56.400 -0.035 0.000 0.814 144 E CB 2.428 32.093 29.700 -0.058 0.000 1.302 144 E HN 0.451 nan 8.360 nan 0.000 0.408 145 P HA 0.029 nan 4.420 nan 0.000 0.266 145 P C -2.097 175.189 177.300 -0.023 0.000 1.215 145 P CA -0.970 62.118 63.100 -0.020 0.000 0.763 145 P CB 0.497 32.191 31.700 -0.010 0.000 0.806 146 P HA -0.187 nan 4.420 nan 0.000 0.218 146 P C 0.788 178.084 177.300 -0.007 0.000 1.148 146 P CA 1.408 64.491 63.100 -0.027 0.000 0.822 146 P CB -0.055 31.627 31.700 -0.030 0.000 0.784 147 E N -0.845 119.352 120.200 -0.004 0.000 2.409 147 E HA -0.067 4.282 4.350 -0.001 0.000 0.198 147 E C 1.474 178.078 176.600 0.008 0.000 1.024 147 E CA 0.783 57.185 56.400 0.002 0.000 0.861 147 E CB -0.802 28.899 29.700 0.001 0.000 0.788 147 E HN 0.313 nan 8.360 nan 0.000 0.521 148 L N -0.092 121.136 121.223 0.008 0.000 2.701 148 L HA 0.156 4.495 4.340 -0.001 0.000 0.238 148 L C 1.363 178.248 176.870 0.025 0.000 1.106 148 L CA -0.254 54.594 54.840 0.013 0.000 0.898 148 L CB -0.018 42.046 42.059 0.009 0.000 1.188 148 L HN 0.082 nan 8.230 nan 0.000 0.508 149 I N 1.505 122.092 120.570 0.027 0.000 2.354 149 I HA -0.298 3.872 4.170 -0.001 0.000 0.258 149 I C 1.747 177.912 176.117 0.080 0.000 1.111 149 I CA 2.178 63.510 61.300 0.053 0.000 1.390 149 I CB -1.121 36.913 38.000 0.057 0.000 1.072 149 I HN 0.411 nan 8.210 nan 0.000 0.441 150 G N -1.243 107.597 108.800 0.067 0.000 3.873 150 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.232 150 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.232 150 G C 1.177 176.109 174.900 0.054 0.000 1.097 150 G CA 0.616 45.763 45.100 0.079 0.000 0.889 150 G HN 0.353 nan 8.290 nan 0.000 0.532 151 T N -1.817 112.760 114.554 0.038 0.000 3.025 151 T HA 0.250 4.600 4.350 -0.001 0.000 0.270 151 T C 2.127 176.840 174.700 0.021 0.000 1.126 151 T CA 1.197 63.313 62.100 0.026 0.000 1.105 151 T CB -0.249 68.631 68.868 0.019 0.000 0.884 151 T HN 1.428 nan 8.240 nan 0.000 0.522 152 G N 1.261 110.074 108.800 0.021 0.000 2.162 152 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.260 152 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.260 152 G C 0.032 174.937 174.900 0.008 0.000 0.976 152 G CA 0.122 45.230 45.100 0.012 0.000 0.655 152 G HN 0.689 nan 8.290 nan 0.000 0.533 153 I N 1.815 122.391 120.570 0.010 0.000 2.297 153 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 153 I C -2.027 174.093 176.117 0.005 0.000 1.033 153 I CA -2.319 58.985 61.300 0.006 0.000 1.253 153 I CB 1.379 39.383 38.000 0.006 0.000 1.396 153 I HN -0.162 nan 8.210 nan 0.000 0.476 154 P HA -0.083 nan 4.420 nan 0.000 0.264 154 P C 1.094 178.394 177.300 -0.000 0.000 1.183 154 P CA -0.014 63.085 63.100 -0.000 0.000 0.763 154 P CB 0.647 32.344 31.700 -0.004 0.000 0.807 155 V N 1.200 121.114 119.914 0.000 0.000 2.871 155 V HA -0.158 3.961 4.120 -0.001 0.000 0.256 155 V C 1.732 177.825 176.094 -0.002 0.000 1.082 155 V CA 1.898 64.198 62.300 -0.001 0.000 1.105 155 V CB -1.615 30.207 31.823 -0.000 0.000 0.713 155 V HN 0.538 nan 8.190 nan 0.000 0.473 156 S N 0.082 115.780 115.700 -0.004 0.000 2.428 156 S HA -0.068 4.402 4.470 -0.001 0.000 0.230 156 S C 1.886 176.482 174.600 -0.005 0.000 1.014 156 S CA 1.105 59.301 58.200 -0.006 0.000 0.957 156 S CB -0.334 62.861 63.200 -0.009 0.000 0.784 156 S HN 0.680 nan 8.310 nan 0.000 0.499 157 K N 1.623 122.020 120.400 -0.005 0.000 1.995 157 K HA 0.303 4.622 4.320 -0.001 0.000 0.207 157 K C 0.884 177.482 176.600 -0.003 0.000 1.041 157 K CA 0.944 57.229 56.287 -0.004 0.000 0.942 157 K CB -0.195 32.303 32.500 -0.004 0.000 0.731 157 K HN 0.407 nan 8.250 nan 0.000 0.439 158 A N 1.322 124.141 122.820 -0.002 0.000 2.301 158 A HA 0.326 4.645 4.320 -0.001 0.000 0.312 158 A C -0.667 176.917 177.584 -0.001 0.000 1.182 158 A CA -0.288 51.749 52.037 -0.001 0.000 0.826 158 A CB 0.406 19.406 19.000 0.000 0.000 1.134 158 A HN 0.382 nan 8.150 nan 0.000 0.501 159 K N 0.459 120.859 120.400 -0.001 0.000 3.161 159 K HA -0.122 4.198 4.320 -0.001 0.000 0.270 159 K C -2.160 174.439 176.600 -0.002 0.000 1.115 159 K CA 0.732 57.019 56.287 -0.001 0.000 0.789 159 K CB -1.567 30.933 32.500 -0.002 0.000 1.256 159 K HN 0.512 nan 8.250 nan 0.000 0.492 160 P HA -0.180 nan 4.420 nan 0.000 0.222 160 P C 0.679 177.978 177.300 -0.001 0.000 1.147 160 P CA 1.227 64.326 63.100 -0.002 0.000 0.790 160 P CB 0.188 31.887 31.700 -0.002 0.000 0.780 161 E N -0.645 119.555 120.200 -0.001 0.000 2.160 161 E HA -0.126 4.224 4.350 -0.001 0.000 0.195 161 E C 1.860 178.460 176.600 -0.000 0.000 0.991 161 E CA 0.883 57.283 56.400 -0.000 0.000 0.810 161 E CB -1.564 28.136 29.700 -0.001 0.000 0.742 161 E HN 0.077 nan 8.360 nan 0.000 0.466 162 V N 0.930 120.844 119.914 -0.001 0.000 2.594 162 V HA -0.220 3.900 4.120 -0.001 0.000 0.253 162 V C 2.026 178.120 176.094 0.001 0.000 1.069 162 V CA 1.472 63.771 62.300 -0.001 0.000 1.082 162 V CB -0.440 31.382 31.823 -0.002 0.000 0.680 162 V HN 0.276 nan 8.190 nan 0.000 0.469 163 I N -0.724 119.846 120.570 0.001 0.000 2.339 163 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 163 I C 2.522 178.641 176.117 0.004 0.000 1.096 163 I CA 1.341 62.643 61.300 0.003 0.000 1.408 163 I CB -0.570 37.431 38.000 0.001 0.000 1.092 163 I HN 0.220 nan 8.210 nan 0.000 0.423 164 T N 1.073 115.628 114.554 0.002 0.000 2.708 164 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 164 T C 1.713 176.415 174.700 0.003 0.000 1.037 164 T CA 1.396 63.497 62.100 0.002 0.000 1.146 164 T CB -0.288 68.581 68.868 0.001 0.000 0.865 164 T HN 0.269 nan 8.240 nan 0.000 0.435 165 N N 0.735 119.437 118.700 0.002 0.000 2.223 165 N HA -0.059 4.681 4.740 -0.001 0.000 0.185 165 N C 2.007 177.519 175.510 0.003 0.000 1.016 165 N CA 1.171 54.223 53.050 0.002 0.000 0.863 165 N CB -0.560 37.928 38.487 0.001 0.000 0.983 165 N HN 0.368 nan 8.380 nan 0.000 0.429 166 T N 1.255 115.811 114.554 0.005 0.000 2.701 166 T HA -0.033 4.317 4.350 -0.001 0.000 0.263 166 T C 2.252 176.958 174.700 0.009 0.000 1.040 166 T CA 0.875 62.980 62.100 0.007 0.000 1.147 166 T CB -0.361 68.512 68.868 0.009 0.000 0.865 166 T HN -0.054 nan 8.240 nan 0.000 0.426 167 V N 1.821 121.741 119.914 0.009 0.000 2.324 167 V HA -0.241 3.879 4.120 -0.001 0.000 0.250 167 V C 2.455 178.553 176.094 0.007 0.000 1.060 167 V CA 1.816 64.122 62.300 0.010 0.000 1.042 167 V CB -0.700 31.129 31.823 0.010 0.000 0.650 167 V HN 0.564 nan 8.190 nan 0.000 0.450 168 E N -0.067 120.136 120.200 0.005 0.000 2.015 168 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 168 E C 2.314 178.915 176.600 0.003 0.000 0.991 168 E CA 1.226 57.628 56.400 0.003 0.000 0.802 168 E CB -0.254 29.447 29.700 0.002 0.000 0.759 168 E HN 0.454 nan 8.360 nan 0.000 0.447 169 L N 0.951 122.176 121.223 0.003 0.000 2.012 169 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 169 L C 2.569 179.440 176.870 0.002 0.000 1.073 169 L CA 0.938 55.780 54.840 0.002 0.000 0.748 169 L CB -0.468 41.593 42.059 0.003 0.000 0.891 169 L HN 0.075 nan 8.230 nan 0.000 0.431 170 V N -0.033 119.884 119.914 0.004 0.000 2.261 170 V HA -0.344 3.776 4.120 -0.001 0.000 0.246 170 V C 2.528 178.622 176.094 0.001 0.000 1.047 170 V CA 2.111 64.413 62.300 0.004 0.000 1.015 170 V CB -0.588 31.241 31.823 0.009 0.000 0.642 170 V HN 0.455 nan 8.190 nan 0.000 0.446 171 K N 0.257 120.658 120.400 0.002 0.000 2.103 171 K HA -0.270 4.050 4.320 -0.001 0.000 0.207 171 K C 2.284 178.883 176.600 -0.002 0.000 1.048 171 K CA 1.982 58.269 56.287 -0.000 0.000 0.930 171 K CB -0.164 32.337 32.500 0.002 0.000 0.716 171 K HN 0.413 nan 8.250 nan 0.000 0.444 172 K N 0.079 120.478 120.400 -0.001 0.000 2.103 172 K HA -0.066 4.254 4.320 -0.001 0.000 0.204 172 K C 1.775 178.373 176.600 -0.003 0.000 1.052 172 K CA 1.016 57.301 56.287 -0.002 0.000 0.945 172 K CB 0.243 32.742 32.500 -0.001 0.000 0.722 172 K HN 0.011 nan 8.250 nan 0.000 0.443 173 V N 0.967 120.879 119.914 -0.003 0.000 2.379 173 V HA -0.058 4.061 4.120 -0.001 0.000 0.243 173 V C 0.726 176.816 176.094 -0.007 0.000 1.035 173 V CA 0.961 63.259 62.300 -0.004 0.000 1.035 173 V CB -0.216 31.605 31.823 -0.003 0.000 0.673 173 V HN 0.388 nan 8.190 nan 0.000 0.457 174 N N -0.836 117.859 118.700 -0.008 0.000 2.664 174 N HA 0.236 4.976 4.740 -0.001 0.000 0.268 174 N C -2.492 173.009 175.510 -0.016 0.000 1.222 174 N CA -1.187 51.855 53.050 -0.013 0.000 0.805 174 N CB 1.998 40.475 38.487 -0.017 0.000 1.399 174 N HN -0.060 nan 8.380 nan 0.000 0.547 175 P HA -0.079 nan 4.420 nan 0.000 0.220 175 P C 0.512 177.799 177.300 -0.021 0.000 1.144 175 P CA 1.232 64.324 63.100 -0.014 0.000 0.800 175 P CB 0.486 32.180 31.700 -0.011 0.000 0.772 176 E N -1.096 119.085 120.200 -0.031 0.000 2.371 176 E HA 0.016 4.366 4.350 -0.001 0.000 0.194 176 E C 0.283 176.839 176.600 -0.073 0.000 1.012 176 E CA 0.172 56.543 56.400 -0.047 0.000 0.860 176 E CB 0.068 29.738 29.700 -0.049 0.000 0.811 176 E HN 0.087 nan 8.360 nan 0.000 0.502 177 V N 2.896 122.773 119.914 -0.062 0.000 2.583 177 V HA 0.048 4.168 4.120 -0.001 0.000 0.287 177 V C 0.344 176.409 176.094 -0.049 0.000 1.051 177 V CA -0.077 62.176 62.300 -0.077 0.000 1.010 177 V CB 1.026 32.823 31.823 -0.043 0.000 0.988 177 V HN 0.028 nan 8.190 nan 0.000 0.478 178 K N 3.373 123.737 120.400 -0.061 0.000 2.123 178 K HA 0.632 4.951 4.320 -0.001 0.000 0.259 178 K C -0.796 175.880 176.600 0.126 0.000 0.960 178 K CA -0.618 55.698 56.287 0.048 0.000 0.872 178 K CB 2.204 34.771 32.500 0.113 0.000 1.079 178 K HN 0.388 nan 8.250 nan 0.000 0.440 179 V N 3.968 123.944 119.914 0.105 0.000 2.483 179 V HA 0.487 4.606 4.120 -0.001 0.000 0.295 179 V C 0.102 176.244 176.094 0.079 0.000 1.035 179 V CA -0.822 61.530 62.300 0.088 0.000 0.896 179 V CB 1.318 33.170 31.823 0.048 0.000 0.986 179 V HN 0.506 nan 8.190 nan 0.000 0.447 180 L N 3.945 125.206 121.223 0.063 0.000 2.309 180 L HA 0.813 5.153 4.340 -0.001 0.000 0.261 180 L C -0.396 176.483 176.870 0.015 0.000 1.021 180 L CA -0.607 54.246 54.840 0.021 0.000 0.823 180 L CB 2.321 44.370 42.059 -0.016 0.000 1.366 180 L HN 0.855 nan 8.230 nan 0.000 0.423 181 C N -0.954 118.347 119.300 0.001 0.000 2.779 181 C HA 1.033 5.492 4.460 -0.001 0.000 0.314 181 C C 0.080 175.070 174.990 0.000 0.000 1.231 181 C CA -0.416 58.603 59.018 0.002 0.000 1.652 181 C CB 0.981 28.722 27.740 0.001 0.000 2.198 181 C HN 0.945 nan 8.230 nan 0.000 0.483 182 G N -0.180 108.623 108.800 0.005 0.000 2.766 182 G HA2 0.974 4.933 3.960 -0.001 0.000 0.288 182 G HA3 0.974 4.933 3.960 -0.001 0.000 0.288 182 G C -0.523 174.385 174.900 0.015 0.000 1.408 182 G CA -0.131 44.978 45.100 0.014 0.000 0.852 182 G HN 2.695 nan 8.290 nan 0.000 0.487 183 A N -1.785 121.052 122.820 0.028 0.000 2.428 183 A HA 0.480 4.799 4.320 -0.001 0.000 0.683 183 A C 1.430 179.026 177.584 0.020 0.000 0.154 183 A CA 1.123 53.178 52.037 0.029 0.000 0.065 183 A CB -1.256 17.754 19.000 0.016 0.000 3.954 183 A HN 2.967 nan 8.150 nan 0.000 0.545 184 G N 0.573 109.387 108.800 0.024 0.000 2.205 184 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.261 184 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.261 184 G C 0.257 175.160 174.900 0.005 0.000 0.980 184 G CA 0.291 45.399 45.100 0.014 0.000 0.632 184 G HN 1.921 nan 8.290 nan 0.000 0.533 185 I N 2.438 123.010 120.570 0.004 0.000 2.581 185 I HA 0.300 4.470 4.170 -0.001 0.000 0.285 185 I C 1.454 177.565 176.117 -0.009 0.000 1.129 185 I CA 1.426 62.723 61.300 -0.006 0.000 1.397 185 I CB 0.672 38.666 38.000 -0.009 0.000 1.399 185 I HN 0.445 nan 8.210 nan 0.000 0.537 186 S N 2.403 118.095 115.700 -0.013 0.000 2.612 186 S HA 0.139 4.609 4.470 -0.001 0.000 0.278 186 S C 0.662 175.251 174.600 -0.018 0.000 1.082 186 S CA -0.312 57.879 58.200 -0.015 0.000 1.185 186 S CB 0.546 63.739 63.200 -0.013 0.000 1.077 186 S HN 0.512 nan 8.310 nan 0.000 0.585 187 T N 1.666 116.207 114.554 -0.022 0.000 2.902 187 T HA 0.589 4.939 4.350 -0.001 0.000 0.283 187 T C 1.373 176.044 174.700 -0.049 0.000 1.009 187 T CA -0.048 62.033 62.100 -0.030 0.000 1.051 187 T CB 1.448 70.302 68.868 -0.024 0.000 0.999 187 T HN 0.290 nan 8.240 nan 0.000 0.474 188 G N 0.612 109.368 108.800 -0.074 0.000 2.470 188 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.220 188 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.220 188 G C 1.192 176.044 174.900 -0.080 0.000 1.121 188 G CA 0.612 45.650 45.100 -0.104 0.000 0.766 188 G HN 0.813 nan 8.290 nan 0.000 0.553 189 E N 0.479 120.644 120.200 -0.060 0.000 2.072 189 E HA -0.121 4.228 4.350 -0.001 0.000 0.191 189 E C 1.743 178.321 176.600 -0.037 0.000 0.985 189 E CA 1.053 57.426 56.400 -0.045 0.000 0.801 189 E CB 0.028 29.709 29.700 -0.033 0.000 0.750 189 E HN 0.306 nan 8.360 nan 0.000 0.452 190 D N 0.177 120.557 120.400 -0.033 0.000 2.144 190 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 190 D C 2.060 178.342 176.300 -0.029 0.000 0.984 190 D CA 0.920 54.904 54.000 -0.026 0.000 0.834 190 D CB -0.161 40.626 40.800 -0.022 0.000 0.955 190 D HN 0.138 nan 8.370 nan 0.000 0.465 191 V N 1.161 121.052 119.914 -0.039 0.000 2.407 191 V HA -0.215 3.904 4.120 -0.001 0.000 0.248 191 V C 2.472 178.542 176.094 -0.040 0.000 1.055 191 V CA 1.430 63.705 62.300 -0.043 0.000 1.049 191 V CB -0.413 31.375 31.823 -0.058 0.000 0.662 191 V HN 0.171 nan 8.190 nan 0.000 0.455 192 K N 0.251 120.625 120.400 -0.043 0.000 2.025 192 K HA -0.179 4.140 4.320 -0.001 0.000 0.207 192 K C 2.255 178.839 176.600 -0.027 0.000 1.049 192 K CA 1.399 57.663 56.287 -0.038 0.000 0.933 192 K CB -0.077 32.398 32.500 -0.042 0.000 0.714 192 K HN 0.389 nan 8.250 nan 0.000 0.438 193 K N 0.321 120.707 120.400 -0.024 0.000 2.002 193 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 193 K C 2.250 178.841 176.600 -0.014 0.000 1.048 193 K CA 1.320 57.597 56.287 -0.017 0.000 0.930 193 K CB -0.293 32.198 32.500 -0.015 0.000 0.714 193 K HN 0.200 nan 8.250 nan 0.000 0.438 194 A N 1.815 124.626 122.820 -0.015 0.000 1.884 194 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 194 A C 2.179 179.757 177.584 -0.010 0.000 1.197 194 A CA 1.866 53.896 52.037 -0.012 0.000 0.637 194 A CB -0.894 18.097 19.000 -0.015 0.000 0.827 194 A HN 0.252 nan 8.150 nan 0.000 0.450 195 I N -0.645 119.917 120.570 -0.013 0.000 2.315 195 I HA -0.250 3.919 4.170 -0.001 0.000 0.248 195 I C 2.469 178.582 176.117 -0.006 0.000 1.117 195 I CA 1.584 62.878 61.300 -0.010 0.000 1.404 195 I CB -0.553 37.438 38.000 -0.015 0.000 1.071 195 I HN 0.453 nan 8.210 nan 0.000 0.419 196 E N 0.995 121.190 120.200 -0.009 0.000 2.077 196 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 196 E C 2.071 178.669 176.600 -0.004 0.000 0.989 196 E CA 1.091 57.487 56.400 -0.007 0.000 0.800 196 E CB -0.178 29.516 29.700 -0.009 0.000 0.746 196 E HN 0.495 nan 8.360 nan 0.000 0.452 197 L N -0.198 121.023 121.223 -0.004 0.000 2.633 197 L HA 0.004 4.343 4.340 -0.001 0.000 0.235 197 L C 1.416 178.287 176.870 0.002 0.000 1.163 197 L CA 0.606 55.446 54.840 -0.001 0.000 0.859 197 L CB -0.258 41.800 42.059 -0.002 0.000 0.973 197 L HN 0.374 nan 8.230 nan 0.000 0.451 198 G N -1.168 107.634 108.800 0.003 0.000 2.184 198 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.206 198 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.206 198 G C 0.349 175.256 174.900 0.012 0.000 0.995 198 G CA 0.035 45.139 45.100 0.007 0.000 0.651 198 G HN 0.237 nan 8.290 nan 0.000 0.511 199 T N -0.090 114.471 114.554 0.010 0.000 2.828 199 T HA 0.429 4.779 4.350 -0.001 0.000 0.290 199 T C 1.297 176.008 174.700 0.018 0.000 1.019 199 T CA 0.484 62.593 62.100 0.015 0.000 1.031 199 T CB 2.069 70.941 68.868 0.007 0.000 1.001 199 T HN 0.278 nan 8.240 nan 0.000 0.531 200 V N 0.851 120.783 119.914 0.029 0.000 3.578 200 V HA 0.473 4.592 4.120 -0.001 0.000 0.290 200 V C 0.895 176.989 176.094 0.000 0.000 1.376 200 V CA 0.995 63.315 62.300 0.034 0.000 1.083 200 V CB -0.198 31.677 31.823 0.086 0.000 0.911 200 V HN 1.142 nan 8.190 nan 0.000 0.433 201 G N -0.795 107.994 108.800 -0.019 0.000 2.344 201 G HA2 0.390 4.349 3.960 -0.001 0.000 0.282 201 G HA3 0.390 4.349 3.960 -0.001 0.000 0.282 201 G C -1.882 172.987 174.900 -0.051 0.000 1.281 201 G CA -0.021 45.049 45.100 -0.050 0.000 0.877 201 G HN -0.055 nan 8.290 nan 0.000 0.494 202 V N -0.068 119.804 119.914 -0.070 0.000 3.049 202 V HA 0.748 4.867 4.120 -0.001 0.000 0.309 202 V C -1.188 174.867 176.094 -0.066 0.000 1.148 202 V CA -0.735 61.533 62.300 -0.054 0.000 0.990 202 V CB 1.967 33.766 31.823 -0.039 0.000 1.039 202 V HN 1.025 nan 8.190 nan 0.000 0.430 203 L N 5.894 127.095 121.223 -0.037 0.000 2.319 203 L HA 0.877 5.217 4.340 -0.001 0.000 0.281 203 L C -0.928 175.952 176.870 0.016 0.000 1.005 203 L CA -0.033 54.793 54.840 -0.022 0.000 0.828 203 L CB 1.085 43.146 42.059 0.003 0.000 1.227 203 L HN 0.630 nan 8.230 nan 0.000 0.415 204 L N 3.597 124.833 121.223 0.022 0.000 2.397 204 L HA 1.118 5.457 4.340 -0.001 0.000 0.251 204 L C -0.248 176.661 176.870 0.065 0.000 1.064 204 L CA 0.166 55.031 54.840 0.041 0.000 0.859 204 L CB 1.183 43.250 42.059 0.014 0.000 1.468 204 L HN 0.471 nan 8.230 nan 0.000 0.411 205 A N -0.080 122.777 122.820 0.061 0.000 1.714 205 A HA 0.310 4.630 4.320 -0.001 0.000 0.158 205 A C 1.605 179.138 177.584 -0.085 0.000 1.763 205 A CA 0.761 52.834 52.037 0.061 0.000 1.419 205 A CB -0.895 18.216 19.000 0.186 0.000 1.113 205 A HN 1.044 nan 8.150 nan 0.000 0.895 206 S N 0.719 116.350 115.700 -0.115 0.000 2.387 206 S HA -0.085 4.385 4.470 -0.001 0.000 0.230 206 S C 1.983 176.476 174.600 -0.177 0.000 1.035 206 S CA 1.878 59.922 58.200 -0.261 0.000 1.014 206 S CB -1.312 61.819 63.200 -0.114 0.000 0.836 206 S HN 1.271 nan 8.310 nan 0.000 0.466 207 G N 1.001 109.748 108.800 -0.088 0.000 2.469 207 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.220 207 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.220 207 G C 1.347 176.201 174.900 -0.076 0.000 1.136 207 G CA 1.287 46.349 45.100 -0.063 0.000 0.759 207 G HN 0.536 nan 8.290 nan 0.000 0.562 208 V N -0.727 119.130 119.914 -0.095 0.000 2.581 208 V HA -0.003 4.116 4.120 -0.001 0.000 0.240 208 V C 2.855 178.843 176.094 -0.178 0.000 1.054 208 V CA 1.728 63.969 62.300 -0.098 0.000 1.076 208 V CB -0.416 31.371 31.823 -0.059 0.000 0.748 208 V HN 0.328 nan 8.190 nan 0.000 0.474 209 T N 0.083 114.477 114.554 -0.266 0.000 2.737 209 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 209 T C 1.618 176.097 174.700 -0.369 0.000 1.040 209 T CA 1.480 63.337 62.100 -0.406 0.000 1.142 209 T CB -0.140 68.323 68.868 -0.674 0.000 0.861 209 T HN 0.347 nan 8.240 nan 0.000 0.456 210 K N 0.400 120.613 120.400 -0.312 0.000 2.358 210 K HA 0.376 4.695 4.320 -0.001 0.000 0.197 210 K C 0.613 177.138 176.600 -0.125 0.000 1.025 210 K CA -0.117 56.044 56.287 -0.209 0.000 1.104 210 K CB 0.518 32.907 32.500 -0.185 0.000 0.855 210 K HN 0.248 nan 8.250 nan 0.000 0.531 211 A N 2.048 124.798 122.820 -0.117 0.000 2.488 211 A HA 0.044 4.364 4.320 -0.001 0.000 0.249 211 A C 1.029 178.576 177.584 -0.062 0.000 1.083 211 A CA 0.020 52.014 52.037 -0.072 0.000 0.768 211 A CB 0.328 19.294 19.000 -0.057 0.000 1.017 211 A HN 0.152 nan 8.150 nan 0.000 0.496 212 K N 0.594 120.968 120.400 -0.043 0.000 2.103 212 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 212 K C -0.062 176.517 176.600 -0.035 0.000 1.048 212 K CA 1.787 58.053 56.287 -0.036 0.000 0.930 212 K CB 0.089 32.574 32.500 -0.025 0.000 0.716 212 K HN 0.793 nan 8.250 nan 0.000 0.444 213 D N -0.628 119.755 120.400 -0.028 0.000 2.404 213 D HA 0.167 4.806 4.640 -0.001 0.000 0.267 213 D C -2.217 174.073 176.300 -0.017 0.000 1.194 213 D CA -2.512 51.474 54.000 -0.023 0.000 0.910 213 D CB 1.392 42.181 40.800 -0.017 0.000 1.090 213 D HN -0.234 nan 8.370 nan 0.000 0.511 214 P HA -0.206 nan 4.420 nan 0.000 0.216 214 P C 1.186 178.492 177.300 0.011 0.000 1.157 214 P CA 1.082 64.164 63.100 -0.031 0.000 0.880 214 P CB 0.373 32.036 31.700 -0.061 0.000 0.791 215 E N -0.061 120.151 120.200 0.019 0.000 2.038 215 E HA -0.276 4.074 4.350 -0.001 0.000 0.195 215 E C 2.114 178.771 176.600 0.095 0.000 1.000 215 E CA 1.421 57.851 56.400 0.050 0.000 0.803 215 E CB -0.272 29.442 29.700 0.023 0.000 0.750 215 E HN 0.093 nan 8.360 nan 0.000 0.448 216 K N 0.103 120.542 120.400 0.066 0.000 2.063 216 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 216 K C 2.014 178.723 176.600 0.182 0.000 1.048 216 K CA 1.339 57.695 56.287 0.116 0.000 0.928 216 K CB -0.211 32.318 32.500 0.048 0.000 0.713 216 K HN 0.152 nan 8.250 nan 0.000 0.442 217 A N 1.252 124.131 122.820 0.098 0.000 1.902 217 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 217 A C 2.090 179.722 177.584 0.080 0.000 1.181 217 A CA 1.534 53.613 52.037 0.071 0.000 0.623 217 A CB -0.519 18.491 19.000 0.017 0.000 0.818 217 A HN 0.371 nan 8.150 nan 0.000 0.443 218 I N -2.670 117.956 120.570 0.094 0.000 2.252 218 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 218 I C 2.389 178.579 176.117 0.121 0.000 1.102 218 I CA 1.419 62.772 61.300 0.088 0.000 1.385 218 I CB -0.329 37.728 38.000 0.096 0.000 1.064 218 I HN 0.696 nan 8.210 nan 0.000 0.414 219 W N 2.676 123.976 121.300 0.001 0.000 2.358 219 W HA -0.232 4.428 4.660 -0.000 0.000 0.303 219 W C 2.098 178.616 176.519 -0.002 0.000 1.208 219 W CA 1.766 59.112 57.345 0.001 0.000 1.274 219 W CB -0.199 29.260 29.460 -0.002 0.000 1.138 219 W HN 0.127 nan 8.180 nan 0.000 0.515 220 D N 0.466 120.914 120.400 0.081 0.000 2.104 220 D HA -0.247 4.392 4.640 -0.001 0.000 0.194 220 D C 2.306 178.480 176.300 -0.210 0.000 0.994 220 D CA 2.167 56.095 54.000 -0.120 0.000 0.830 220 D CB -1.012 39.823 40.800 0.059 0.000 0.959 220 D HN 0.262 nan 8.370 nan 0.000 0.452 221 L N 0.472 121.630 121.223 -0.108 0.000 2.012 221 L HA -0.171 4.169 4.340 -0.001 0.000 0.210 221 L C 2.578 179.358 176.870 -0.150 0.000 1.073 221 L CA 0.771 55.550 54.840 -0.101 0.000 0.748 221 L CB -0.449 41.580 42.059 -0.050 0.000 0.891 221 L HN -0.046 nan 8.230 nan 0.000 0.431 222 V N -0.362 119.444 119.914 -0.179 0.000 2.626 222 V HA -0.225 3.895 4.120 -0.001 0.000 0.252 222 V C 2.624 178.538 176.094 -0.300 0.000 1.067 222 V CA 1.709 63.895 62.300 -0.191 0.000 1.081 222 V CB -0.570 31.171 31.823 -0.137 0.000 0.686 222 V HN 0.645 nan 8.190 nan 0.000 0.468 223 S N 1.216 116.608 115.700 -0.514 0.000 2.469 223 S HA -0.066 4.403 4.470 -0.001 0.000 0.238 223 S C 1.761 176.184 174.600 -0.295 0.000 0.998 223 S CA 1.161 59.031 58.200 -0.552 0.000 0.957 223 S CB -0.515 62.170 63.200 -0.858 0.000 0.764 223 S HN 0.573 nan 8.310 nan 0.000 0.514 224 G N 0.537 109.204 108.800 -0.223 0.000 3.262 224 G HA2 0.471 4.431 3.960 -0.001 0.000 0.228 224 G HA3 0.471 4.431 3.960 -0.001 0.000 0.228 224 G C 0.235 175.073 174.900 -0.104 0.000 1.197 224 G CA -0.220 44.796 45.100 -0.139 0.000 0.819 224 G HN 0.532 nan 8.290 nan 0.000 0.531 225 I N 0.000 120.502 120.570 -0.113 0.000 2.984 225 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 225 I CA 0.000 61.255 61.300 -0.075 0.000 1.566 225 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494