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 2xkp_1_D DATA FIRST_RESID 5 DATA SEQUENCE ENSLLTMFRE XXXXXXXXXI EQFERGKTIF FPGDPAERVY LLVKGAVKLS DATA SEQUENCE RVYESGEEIT VALLRENSVF GVLSLLTXXR SDRFYHAVAF TPVQLFSVPI DATA SEQUENCE EFMQKALIER PELANVMLQG LSSRILQTEM MIETLAHRDM GSRLVSFLLI DATA SEQUENCE LCRDFGIPSP DGITIDLKLS HQAIAEAIGS TRVTVTRLLG DLRESKLIAI DATA SEQUENCE HKKRITVFNP VALSQQFS 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.614 176.600 0.023 0.000 1.382 5 E CA 0.000 56.411 56.400 0.019 0.000 0.976 5 E CB 0.000 29.713 29.700 0.023 0.000 0.812 6 N N -0.318 118.398 118.700 0.028 0.000 2.420 6 N HA -0.093 4.646 4.740 -0.000 0.000 0.185 6 N C 1.698 177.239 175.510 0.051 0.000 1.033 6 N CA 3.032 56.103 53.050 0.035 0.000 0.879 6 N CB 0.186 38.692 38.487 0.033 0.000 1.071 6 N HN 1.672 nan 8.380 nan 0.000 0.437 7 S N 0.514 116.246 115.700 0.054 0.000 2.748 7 S HA -0.277 4.192 4.470 -0.000 0.000 0.304 7 S C 1.345 175.999 174.600 0.089 0.000 1.331 7 S CA 1.320 59.559 58.200 0.063 0.000 1.192 7 S CB -2.218 61.012 63.200 0.050 0.000 1.419 7 S HN 0.449 nan 8.310 nan 0.000 0.765 8 L N 0.243 121.528 121.223 0.104 0.000 2.043 8 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 8 L C 2.761 179.752 176.870 0.202 0.000 1.075 8 L CA 2.229 57.167 54.840 0.163 0.000 0.752 8 L CB -0.505 41.634 42.059 0.133 0.000 0.891 8 L HN 0.450 nan 8.230 nan 0.000 0.432 9 L N -0.622 120.690 121.223 0.149 0.000 2.010 9 L HA -0.338 4.002 4.340 -0.000 0.000 0.219 9 L C 2.561 179.509 176.870 0.131 0.000 1.077 9 L CA 2.367 57.312 54.840 0.176 0.000 0.773 9 L CB -0.653 41.502 42.059 0.160 0.000 0.892 9 L HN 0.414 nan 8.230 nan 0.000 0.436 10 T N -1.783 112.830 114.554 0.099 0.000 2.915 10 T HA -0.230 4.119 4.350 -0.000 0.000 0.269 10 T C 1.657 176.384 174.700 0.045 0.000 1.071 10 T CA 1.345 63.481 62.100 0.060 0.000 1.132 10 T CB -0.169 68.730 68.868 0.051 0.000 0.878 10 T HN 0.328 nan 8.240 nan 0.000 0.479 11 M N 0.126 119.773 119.600 0.079 0.000 2.081 11 M HA 0.026 4.506 4.480 -0.000 0.000 0.261 11 M C 1.926 178.233 176.300 0.012 0.000 1.075 11 M CA 1.610 56.938 55.300 0.046 0.000 1.133 11 M CB -0.343 32.297 32.600 0.068 0.000 1.330 11 M HN 0.184 nan 8.290 nan 0.000 0.414 12 F N 1.282 121.181 119.950 -0.085 0.000 2.091 12 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 12 F C 2.664 178.247 175.800 -0.361 0.000 1.103 12 F CA 2.411 60.307 58.000 -0.173 0.000 1.228 12 F CB -0.556 38.353 39.000 -0.152 0.000 0.984 12 F HN 0.298 nan 8.300 nan 0.000 0.477 13 R N 0.755 121.073 120.500 -0.302 0.000 2.316 13 R HA -0.158 4.182 4.340 -0.000 0.000 0.232 13 R C -0.086 176.080 176.300 -0.223 0.000 1.137 13 R CA 1.239 57.052 56.100 -0.478 0.000 1.012 13 R CB -0.583 29.553 30.300 -0.274 0.000 0.859 13 R HN 0.282 nan 8.270 nan 0.000 0.474 25 E N 5.413 125.609 120.200 -0.008 0.000 2.179 25 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 25 E C -1.291 175.373 176.600 0.106 0.000 0.945 25 E CA -0.767 55.685 56.400 0.087 0.000 0.792 25 E CB 1.824 31.697 29.700 0.288 0.000 1.125 25 E HN 0.420 nan 8.360 nan 0.000 0.397 26 Q N 2.707 122.498 119.800 -0.016 0.000 2.241 26 Q HA 0.461 4.800 4.340 -0.000 0.000 0.254 26 Q C -1.285 174.641 176.000 -0.123 0.000 0.917 26 Q CA -0.418 55.385 55.803 0.000 0.000 0.919 26 Q CB 0.987 29.698 28.738 -0.045 0.000 1.237 26 Q HN 0.405 nan 8.270 nan 0.000 0.434 27 F N 0.981 120.921 119.950 -0.016 0.000 2.557 27 F HA 0.313 4.840 4.527 -0.000 0.000 0.316 27 F C -0.195 175.588 175.800 -0.029 0.000 1.141 27 F CA -0.816 57.175 58.000 -0.015 0.000 0.922 27 F CB 2.315 41.308 39.000 -0.011 0.000 1.194 27 F HN 0.553 nan 8.300 nan 0.000 0.443 28 E N 1.705 121.965 120.200 0.101 0.000 2.331 28 E HA 0.193 4.543 4.350 -0.000 0.000 0.272 28 E C -0.141 176.481 176.600 0.036 0.000 1.036 28 E CA -0.911 55.513 56.400 0.039 0.000 0.864 28 E CB 0.889 30.586 29.700 -0.004 0.000 1.035 28 E HN 0.428 nan 8.360 nan 0.000 0.408 29 R N 1.371 121.864 120.500 -0.011 0.000 2.730 29 R HA -0.135 4.204 4.340 -0.000 0.000 0.327 29 R C 0.819 177.081 176.300 -0.063 0.000 0.825 29 R CA 1.568 57.630 56.100 -0.063 0.000 1.130 29 R CB -0.802 29.438 30.300 -0.100 0.000 0.883 29 R HN 0.801 nan 8.270 nan 0.000 0.407 30 G N 2.577 111.336 108.800 -0.069 0.000 2.213 30 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.236 30 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.236 30 G C -0.073 174.826 174.900 -0.001 0.000 0.991 30 G CA 0.262 45.331 45.100 -0.052 0.000 0.629 30 G HN 0.779 nan 8.290 nan 0.000 0.517 31 K N 1.977 122.402 120.400 0.041 0.000 2.355 31 K HA 0.553 4.873 4.320 -0.000 0.000 0.270 31 K C 0.433 177.101 176.600 0.113 0.000 1.003 31 K CA 0.449 56.801 56.287 0.107 0.000 0.957 31 K CB 0.340 32.949 32.500 0.182 0.000 0.939 31 K HN 0.083 nan 8.250 nan 0.000 0.482 32 T N 5.206 119.845 114.554 0.143 0.000 2.817 32 T HA 0.256 4.606 4.350 -0.000 0.000 0.293 32 T C 1.325 176.114 174.700 0.149 0.000 0.964 32 T CA -0.345 61.832 62.100 0.129 0.000 1.085 32 T CB 0.447 69.465 68.868 0.251 0.000 0.921 32 T HN 0.534 nan 8.240 nan 0.000 0.502 33 I N 1.775 122.279 120.570 -0.109 0.000 2.494 33 I HA 0.197 4.367 4.170 -0.000 0.000 0.250 33 I C 0.091 176.246 176.117 0.063 0.000 1.112 33 I CA 0.556 61.738 61.300 -0.198 0.000 1.438 33 I CB 0.200 37.826 38.000 -0.624 0.000 1.111 33 I HN 0.603 nan 8.210 nan 0.000 0.431 34 F N -1.730 118.299 119.950 0.131 0.000 2.678 34 F HA 0.548 5.075 4.527 -0.000 0.000 0.308 34 F C -1.316 174.725 175.800 0.401 0.000 1.118 34 F CA -2.053 56.086 58.000 0.233 0.000 0.959 34 F CB 0.642 39.745 39.000 0.170 0.000 1.305 34 F HN -0.301 nan 8.300 nan 0.000 0.443 35 F N 2.041 122.267 119.950 0.459 0.000 2.523 35 F HA 0.756 5.283 4.527 -0.000 0.000 0.329 35 F C -2.409 173.538 175.800 0.246 0.000 1.061 35 F CA -2.798 55.376 58.000 0.290 0.000 0.967 35 F CB 2.391 41.449 39.000 0.096 0.000 1.218 35 F HN 0.267 nan 8.300 nan 0.000 0.480 36 P HA 0.186 nan 4.420 nan 0.000 0.265 36 P C 0.122 177.360 177.300 -0.103 0.000 1.193 36 P CA 1.354 64.339 63.100 -0.191 0.000 0.765 36 P CB 0.732 32.231 31.700 -0.333 0.000 0.823 37 G N 1.957 110.747 108.800 -0.016 0.000 2.284 37 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 37 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 37 G C -0.001 174.937 174.900 0.062 0.000 1.009 37 G CA -0.365 44.756 45.100 0.035 0.000 0.625 37 G HN 0.500 nan 8.290 nan 0.000 0.501 38 D N 3.291 123.746 120.400 0.092 0.000 2.423 38 D HA 0.387 5.027 4.640 -0.000 0.000 0.238 38 D C -1.789 174.517 176.300 0.009 0.000 1.142 38 D CA -0.415 53.637 54.000 0.087 0.000 0.884 38 D CB 1.058 41.946 40.800 0.146 0.000 1.199 38 D HN 0.260 nan 8.370 nan 0.000 0.438 39 P HA 0.116 nan 4.420 nan 0.000 0.275 39 P C -0.977 176.287 177.300 -0.060 0.000 1.228 39 P CA -0.450 62.640 63.100 -0.016 0.000 0.786 39 P CB 0.628 32.332 31.700 0.006 0.000 0.927 40 A N 2.357 125.124 122.820 -0.088 0.000 3.126 40 A HA 0.155 4.475 4.320 -0.000 0.000 0.268 40 A C 0.990 178.531 177.584 -0.072 0.000 1.605 40 A CA -0.325 51.633 52.037 -0.132 0.000 1.305 40 A CB -1.073 17.835 19.000 -0.152 0.000 1.160 40 A HN 0.629 nan 8.150 nan 0.000 0.609 41 E N -0.016 120.156 120.200 -0.045 0.000 2.463 41 E HA 0.222 4.572 4.350 -0.000 0.000 0.193 41 E C 0.451 177.022 176.600 -0.049 0.000 1.041 41 E CA -0.090 56.292 56.400 -0.031 0.000 0.879 41 E CB 0.384 30.078 29.700 -0.010 0.000 0.997 41 E HN 0.531 nan 8.360 nan 0.000 0.478 42 R N 0.150 120.606 120.500 -0.073 0.000 2.740 42 R HA 0.559 4.899 4.340 -0.000 0.000 0.273 42 R C -1.424 174.755 176.300 -0.201 0.000 0.998 42 R CA -0.934 55.054 56.100 -0.186 0.000 0.900 42 R CB 2.595 32.696 30.300 -0.333 0.000 1.223 42 R HN -0.054 nan 8.270 nan 0.000 0.466 43 V N 1.870 121.627 119.914 -0.262 0.000 2.769 43 V HA 0.573 4.693 4.120 -0.000 0.000 0.312 43 V C -1.176 174.732 176.094 -0.310 0.000 1.058 43 V CA -0.779 61.452 62.300 -0.115 0.000 0.952 43 V CB 1.597 33.456 31.823 0.061 0.000 1.019 43 V HN 0.585 nan 8.190 nan 0.000 0.445 44 Y N 2.371 122.572 120.300 -0.165 0.000 2.545 44 Y HA 0.758 5.308 4.550 -0.000 0.000 0.348 44 Y C -0.577 175.072 175.900 -0.419 0.000 1.002 44 Y CA -1.092 56.789 58.100 -0.364 0.000 1.039 44 Y CB 1.927 39.737 38.460 -1.084 0.000 1.271 44 Y HN 0.486 nan 8.280 nan 0.000 0.467 45 L N 3.393 124.396 121.223 -0.366 0.000 2.372 45 L HA 0.557 4.897 4.340 -0.000 0.000 0.273 45 L C -1.589 175.242 176.870 -0.066 0.000 0.989 45 L CA -0.839 53.728 54.840 -0.454 0.000 0.841 45 L CB 1.129 42.478 42.059 -1.183 0.000 1.225 45 L HN 0.612 nan 8.230 nan 0.000 0.414 46 L N 6.292 127.593 121.223 0.130 0.000 2.385 46 L HA 0.272 4.612 4.340 -0.000 0.000 0.281 46 L C 0.356 177.240 176.870 0.023 0.000 1.106 46 L CA 0.569 55.490 54.840 0.136 0.000 0.856 46 L CB 1.074 43.222 42.059 0.150 0.000 1.186 46 L HN 0.636 nan 8.230 nan 0.000 0.453 47 V N 3.850 123.748 119.914 -0.027 0.000 2.492 47 V HA 0.148 4.268 4.120 -0.000 0.000 0.241 47 V C 0.758 176.842 176.094 -0.017 0.000 1.041 47 V CA 0.751 63.028 62.300 -0.038 0.000 1.057 47 V CB -0.490 31.249 31.823 -0.139 0.000 0.711 47 V HN 0.808 nan 8.190 nan 0.000 0.468 48 K N -0.621 119.768 120.400 -0.018 0.000 2.553 48 K HA 0.540 4.860 4.320 -0.000 0.000 0.250 48 K C -0.327 176.286 176.600 0.022 0.000 0.953 48 K CA 0.400 56.690 56.287 0.005 0.000 0.800 48 K CB 1.655 34.153 32.500 -0.003 0.000 1.243 48 K HN 0.406 nan 8.250 nan 0.000 0.435 49 G N 1.615 110.445 108.800 0.051 0.000 2.409 49 G HA2 0.265 4.224 3.960 -0.000 0.000 0.421 49 G HA3 0.265 4.224 3.960 -0.000 0.000 0.421 49 G C -1.550 173.418 174.900 0.113 0.000 1.259 49 G CA -0.483 44.660 45.100 0.071 0.000 1.011 49 G HN 0.890 nan 8.290 nan 0.000 0.497 50 A N -1.248 121.630 122.820 0.097 0.000 2.374 50 A HA 0.846 5.166 4.320 -0.000 0.000 0.305 50 A C -0.537 177.028 177.584 -0.033 0.000 1.053 50 A CA -0.205 51.889 52.037 0.096 0.000 0.726 50 A CB 2.123 21.147 19.000 0.041 0.000 1.229 50 A HN 1.872 nan 8.150 nan 0.000 0.431 51 V N 2.533 122.342 119.914 -0.174 0.000 2.495 51 V HA 0.459 4.578 4.120 -0.000 0.000 0.298 51 V C 0.080 175.959 176.094 -0.357 0.000 1.031 51 V CA -0.641 61.451 62.300 -0.347 0.000 0.871 51 V CB 1.824 33.227 31.823 -0.699 0.000 0.988 51 V HN 0.875 nan 8.190 nan 0.000 0.432 52 K N 5.711 125.924 120.400 -0.312 0.000 2.316 52 K HA 0.534 4.854 4.320 -0.000 0.000 0.267 52 K C -1.111 175.294 176.600 -0.326 0.000 1.025 52 K CA -0.563 55.549 56.287 -0.293 0.000 0.896 52 K CB 0.809 33.204 32.500 -0.176 0.000 1.124 52 K HN 0.627 nan 8.250 nan 0.000 0.451 53 L N 4.134 125.169 121.223 -0.315 0.000 2.313 53 L HA 0.222 4.562 4.340 -0.000 0.000 0.282 53 L C -0.172 176.532 176.870 -0.277 0.000 1.092 53 L CA -0.310 54.358 54.840 -0.287 0.000 0.831 53 L CB 1.195 43.096 42.059 -0.263 0.000 1.159 53 L HN 0.735 nan 8.230 nan 0.000 0.442 54 S N 2.552 118.144 115.700 -0.180 0.000 2.568 54 S HA 0.725 5.195 4.470 -0.000 0.000 0.293 54 S C -0.750 173.860 174.600 0.016 0.000 1.089 54 S CA -1.084 57.060 58.200 -0.092 0.000 0.945 54 S CB 2.566 65.778 63.200 0.020 0.000 1.077 54 S HN 0.495 nan 8.310 nan 0.000 0.485 55 R N 1.338 121.865 120.500 0.045 0.000 2.265 55 R HA 0.568 4.908 4.340 -0.000 0.000 0.328 55 R C -1.626 174.727 176.300 0.088 0.000 0.969 55 R CA -0.778 55.412 56.100 0.150 0.000 0.832 55 R CB 0.454 30.841 30.300 0.146 0.000 1.139 55 R HN 0.594 nan 8.270 nan 0.000 0.457 56 V N 6.947 126.884 119.914 0.038 0.000 2.385 56 V HA 0.213 4.333 4.120 -0.000 0.000 0.269 56 V C -0.357 175.711 176.094 -0.043 0.000 1.043 56 V CA -0.424 61.908 62.300 0.053 0.000 0.906 56 V CB 0.512 32.344 31.823 0.016 0.000 0.995 56 V HN 0.666 nan 8.190 nan 0.000 0.467 57 Y N 3.650 123.979 120.300 0.048 0.000 2.568 57 Y HA 0.251 4.801 4.550 -0.000 0.000 0.338 57 Y C 1.015 176.932 175.900 0.028 0.000 1.245 57 Y CA -1.031 57.090 58.100 0.034 0.000 1.667 57 Y CB -0.166 38.312 38.460 0.030 0.000 1.568 57 Y HN 0.774 nan 8.280 nan 0.000 0.471 58 E N -0.047 120.201 120.200 0.080 0.000 2.493 58 E HA 0.054 4.404 4.350 -0.000 0.000 0.255 58 E C -0.099 176.550 176.600 0.082 0.000 0.999 58 E CA -0.049 56.391 56.400 0.066 0.000 0.934 58 E CB 0.733 30.448 29.700 0.024 0.000 0.940 58 E HN 0.220 nan 8.360 nan 0.000 0.473 59 S N 2.258 118.005 115.700 0.078 0.000 2.617 59 S HA 0.701 5.171 4.470 -0.000 0.000 0.283 59 S C 0.649 175.301 174.600 0.086 0.000 1.189 59 S CA 0.331 58.575 58.200 0.072 0.000 1.036 59 S CB 0.740 63.972 63.200 0.054 0.000 1.014 59 S HN 1.005 nan 8.310 nan 0.000 0.522 60 G N 3.466 112.316 108.800 0.084 0.000 2.936 60 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.237 60 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.237 60 G C -0.156 174.805 174.900 0.102 0.000 1.403 60 G CA 0.125 45.272 45.100 0.079 0.000 1.011 60 G HN 0.995 nan 8.290 nan 0.000 0.568 61 E N 1.188 121.448 120.200 0.100 0.000 2.397 61 E HA 0.652 5.002 4.350 -0.000 0.000 0.254 61 E C -0.065 176.639 176.600 0.173 0.000 1.231 61 E CA -0.034 56.425 56.400 0.098 0.000 0.954 61 E CB 0.958 30.679 29.700 0.036 0.000 1.024 61 E HN 0.608 nan 8.360 nan 0.000 0.481 62 E N 0.155 120.443 120.200 0.147 0.000 2.312 62 E HA 0.500 4.850 4.350 -0.000 0.000 0.267 62 E C -1.238 175.448 176.600 0.144 0.000 0.894 62 E CA -1.017 55.492 56.400 0.181 0.000 0.773 62 E CB 1.861 31.647 29.700 0.143 0.000 1.241 62 E HN 0.407 nan 8.360 nan 0.000 0.432 63 I N 0.942 121.616 120.570 0.174 0.000 2.533 63 I HA 0.161 4.331 4.170 -0.000 0.000 0.290 63 I C -0.502 175.624 176.117 0.016 0.000 1.056 63 I CA -0.150 61.207 61.300 0.095 0.000 1.057 63 I CB 2.353 40.458 38.000 0.175 0.000 1.240 63 I HN 0.339 nan 8.210 nan 0.000 0.423 64 T N 5.746 120.269 114.554 -0.052 0.000 2.737 64 T HA 0.166 4.516 4.350 -0.000 0.000 0.296 64 T C 1.199 175.816 174.700 -0.138 0.000 0.922 64 T CA -0.284 61.749 62.100 -0.112 0.000 1.079 64 T CB 0.947 69.733 68.868 -0.137 0.000 0.892 64 T HN 0.339 nan 8.240 nan 0.000 0.514 65 V N 2.351 122.139 119.914 -0.209 0.000 2.649 65 V HA 0.332 4.452 4.120 -0.000 0.000 0.248 65 V C 1.013 177.011 176.094 -0.160 0.000 1.054 65 V CA 0.973 63.136 62.300 -0.230 0.000 1.073 65 V CB -0.342 31.172 31.823 -0.515 0.000 0.699 65 V HN 1.005 nan 8.190 nan 0.000 0.463 66 A N -0.321 122.396 122.820 -0.171 0.000 2.547 66 A HA 0.623 4.943 4.320 -0.000 0.000 0.298 66 A C -1.295 176.201 177.584 -0.146 0.000 1.062 66 A CA -0.437 51.532 52.037 -0.113 0.000 0.748 66 A CB 0.894 19.837 19.000 -0.095 0.000 1.288 66 A HN 0.140 nan 8.150 nan 0.000 0.396 67 L N 3.178 124.348 121.223 -0.088 0.000 2.259 67 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 67 L C -0.718 176.158 176.870 0.011 0.000 1.051 67 L CA -0.387 54.379 54.840 -0.124 0.000 0.824 67 L CB 0.860 42.825 42.059 -0.155 0.000 1.206 67 L HN 0.658 nan 8.230 nan 0.000 0.429 68 L N 5.008 126.191 121.223 -0.068 0.000 2.326 68 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 68 L C 0.581 177.484 176.870 0.055 0.000 1.092 68 L CA -0.512 54.295 54.840 -0.055 0.000 0.810 68 L CB 0.710 42.641 42.059 -0.213 0.000 1.153 68 L HN 0.612 nan 8.230 nan 0.000 0.439 69 R N 2.171 122.642 120.500 -0.048 0.000 2.719 69 R HA 0.454 4.794 4.340 -0.000 0.000 0.233 69 R C -0.459 175.789 176.300 -0.087 0.000 1.257 69 R CA -0.771 55.227 56.100 -0.169 0.000 1.109 69 R CB 0.455 30.381 30.300 -0.623 0.000 1.447 69 R HN 0.534 nan 8.270 nan 0.000 0.537 70 E N 0.889 121.033 120.200 -0.093 0.000 2.398 70 E HA -0.045 4.305 4.350 -0.000 0.000 0.263 70 E C -0.076 176.507 176.600 -0.029 0.000 1.046 70 E CA 0.103 56.482 56.400 -0.035 0.000 0.908 70 E CB 0.182 29.866 29.700 -0.026 0.000 0.963 70 E HN 0.637 nan 8.360 nan 0.000 0.431 71 N N 0.758 119.457 118.700 -0.001 0.000 2.754 71 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 71 N C -1.292 174.228 175.510 0.018 0.000 1.093 71 N CA 0.134 53.188 53.050 0.008 0.000 0.699 71 N CB -0.469 38.024 38.487 0.011 0.000 1.016 71 N HN 0.229 nan 8.380 nan 0.000 0.552 72 S N 0.152 115.877 115.700 0.041 0.000 2.489 72 S HA 0.460 4.930 4.470 -0.000 0.000 0.291 72 S C 0.401 175.093 174.600 0.153 0.000 1.151 72 S CA -0.659 57.593 58.200 0.086 0.000 1.082 72 S CB 2.588 65.834 63.200 0.077 0.000 1.019 72 S HN 0.157 nan 8.310 nan 0.000 0.492 73 V N 5.222 125.227 119.914 0.152 0.000 2.530 73 V HA 0.510 4.629 4.120 -0.000 0.000 0.282 73 V C -0.156 176.130 176.094 0.319 0.000 1.048 73 V CA -0.063 62.345 62.300 0.181 0.000 0.997 73 V CB -0.369 31.568 31.823 0.189 0.000 0.987 73 V HN 0.813 nan 8.190 nan 0.000 0.477 74 F N 0.625 120.675 119.950 0.166 0.000 2.824 74 F HA 0.873 5.400 4.527 -0.000 0.000 0.330 74 F C 0.849 176.851 175.800 0.338 0.000 1.175 74 F CA -0.444 57.669 58.000 0.188 0.000 0.974 74 F CB 1.324 40.381 39.000 0.095 0.000 1.430 74 F HN 0.783 nan 8.300 nan 0.000 0.507 75 G N 0.400 109.468 108.800 0.447 0.000 2.148 75 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.254 75 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.254 75 G C 0.606 175.605 174.900 0.166 0.000 0.981 75 G CA 0.264 45.569 45.100 0.341 0.000 0.670 75 G HN 1.041 nan 8.290 nan 0.000 0.528 76 V N 0.083 120.110 119.914 0.187 0.000 2.636 76 V HA -0.232 3.888 4.120 -0.000 0.000 0.258 76 V C 2.769 178.907 176.094 0.074 0.000 1.092 76 V CA 2.625 65.004 62.300 0.131 0.000 1.110 76 V CB -0.251 31.664 31.823 0.153 0.000 0.685 76 V HN 0.656 nan 8.190 nan 0.000 0.481 77 L N 0.970 122.213 121.223 0.032 0.000 2.081 77 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 77 L C 2.717 179.579 176.870 -0.012 0.000 1.080 77 L CA 2.663 57.499 54.840 -0.007 0.000 0.754 77 L CB -0.779 41.210 42.059 -0.116 0.000 0.893 77 L HN 0.568 nan 8.230 nan 0.000 0.433 78 S N -0.874 114.810 115.700 -0.025 0.000 2.400 78 S HA -0.227 4.243 4.470 -0.000 0.000 0.232 78 S C 2.012 176.610 174.600 -0.004 0.000 1.025 78 S CA 1.614 59.800 58.200 -0.024 0.000 0.993 78 S CB -1.124 62.058 63.200 -0.030 0.000 0.808 78 S HN 0.565 nan 8.310 nan 0.000 0.478 79 L N 0.778 122.009 121.223 0.014 0.000 2.191 79 L HA 0.096 4.436 4.340 -0.000 0.000 0.212 79 L C 0.818 177.697 176.870 0.015 0.000 1.103 79 L CA 0.509 55.358 54.840 0.016 0.000 0.769 79 L CB -0.761 41.317 42.059 0.031 0.000 0.908 79 L HN 0.320 nan 8.230 nan 0.000 0.438 80 L N 1.589 122.824 121.223 0.019 0.000 2.530 80 L HA 0.062 4.402 4.340 -0.000 0.000 0.273 80 L C 0.847 177.722 176.870 0.009 0.000 1.141 80 L CA -0.106 54.745 54.840 0.018 0.000 0.905 80 L CB 0.038 42.115 42.059 0.029 0.000 1.202 80 L HN 0.254 nan 8.230 nan 0.000 0.473 85 S N -0.188 115.506 115.700 -0.010 0.000 2.704 85 S HA 0.758 5.228 4.470 -0.000 0.000 0.296 85 S C -1.621 172.967 174.600 -0.020 0.000 1.138 85 S CA -0.557 57.641 58.200 -0.003 0.000 0.875 85 S CB 1.938 65.145 63.200 0.013 0.000 1.151 85 S HN 0.684 nan 8.310 nan 0.000 0.500 86 D N 1.175 121.573 120.400 -0.005 0.000 2.185 86 D HA 0.422 5.062 4.640 -0.000 0.000 0.247 86 D C -0.227 176.029 176.300 -0.074 0.000 1.027 86 D CA -0.566 53.418 54.000 -0.027 0.000 0.861 86 D CB 0.925 41.727 40.800 0.003 0.000 1.202 86 D HN 0.126 nan 8.370 nan 0.000 0.453 87 R N 0.797 121.185 120.500 -0.186 0.000 2.638 87 R HA 0.033 4.373 4.340 -0.000 0.000 0.268 87 R C 0.660 176.840 176.300 -0.201 0.000 1.006 87 R CA 0.422 56.312 56.100 -0.350 0.000 1.088 87 R CB -0.099 30.006 30.300 -0.325 0.000 0.950 87 R HN 0.517 nan 8.270 nan 0.000 0.419 88 F N -1.015 118.828 119.950 -0.179 0.000 2.767 88 F HA 0.408 4.935 4.527 -0.000 0.000 0.323 88 F C -0.421 175.303 175.800 -0.127 0.000 1.091 88 F CA -0.859 57.012 58.000 -0.216 0.000 1.192 88 F CB 0.048 38.855 39.000 -0.320 0.000 1.056 88 F HN 0.180 nan 8.300 nan 0.000 0.571 89 Y N 0.958 121.207 120.300 -0.084 0.000 2.568 89 Y HA 0.418 4.968 4.550 -0.000 0.000 0.327 89 Y C -0.065 175.973 175.900 0.230 0.000 1.163 89 Y CA -2.327 55.833 58.100 0.100 0.000 1.219 89 Y CB 0.303 38.821 38.460 0.097 0.000 1.308 89 Y HN 0.069 nan 8.280 nan 0.000 0.503 90 H N 0.795 120.009 119.070 0.240 0.000 2.595 90 H HA 0.698 5.254 4.556 -0.000 0.000 0.313 90 H C -1.277 174.011 175.328 -0.066 0.000 1.023 90 H CA -0.900 55.233 56.048 0.143 0.000 1.218 90 H CB 0.768 30.622 29.762 0.154 0.000 1.403 90 H HN 0.779 nan 8.280 nan 0.000 0.477 91 A N 5.810 128.368 122.820 -0.436 0.000 2.252 91 A HA 0.502 4.822 4.320 -0.000 0.000 0.309 91 A C -0.735 176.445 177.584 -0.673 0.000 1.285 91 A CA -0.489 51.038 52.037 -0.851 0.000 0.900 91 A CB 0.348 18.268 19.000 -1.800 0.000 1.157 91 A HN 0.441 nan 8.150 nan 0.000 0.536 92 V N 1.357 120.923 119.914 -0.581 0.000 2.789 92 V HA 0.690 4.810 4.120 -0.000 0.000 0.311 92 V C 0.550 176.476 176.094 -0.279 0.000 1.073 92 V CA -0.735 61.318 62.300 -0.410 0.000 0.921 92 V CB 1.591 33.178 31.823 -0.394 0.000 1.009 92 V HN 1.149 nan 8.190 nan 0.000 0.426 93 A N 2.539 125.249 122.820 -0.183 0.000 2.444 93 A HA 0.382 4.702 4.320 -0.000 0.000 0.287 93 A C 0.539 178.097 177.584 -0.043 0.000 1.195 93 A CA 0.001 51.974 52.037 -0.106 0.000 0.858 93 A CB -0.511 18.483 19.000 -0.011 0.000 1.117 93 A HN 0.937 nan 8.150 nan 0.000 0.521 94 F N 3.072 122.917 119.950 -0.175 0.000 2.234 94 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 94 F C 1.641 177.367 175.800 -0.123 0.000 1.089 94 F CA 1.904 59.810 58.000 -0.156 0.000 1.343 94 F CB 0.264 39.150 39.000 -0.191 0.000 1.040 94 F HN 0.593 nan 8.300 nan 0.000 0.498 95 T N -2.520 112.027 114.554 -0.011 0.000 2.841 95 T HA 0.502 4.852 4.350 -0.000 0.000 0.276 95 T C -2.790 171.892 174.700 -0.031 0.000 1.003 95 T CA -2.381 59.679 62.100 -0.067 0.000 0.995 95 T CB 1.245 70.116 68.868 0.005 0.000 1.260 95 T HN -0.334 nan 8.240 nan 0.000 0.581 96 P HA 0.406 nan 4.420 nan 0.000 0.268 96 P C -1.109 176.211 177.300 0.034 0.000 1.204 96 P CA -0.297 62.810 63.100 0.012 0.000 0.768 96 P CB 0.558 32.259 31.700 0.002 0.000 0.842 97 V N 4.730 124.688 119.914 0.073 0.000 2.604 97 V HA 0.296 4.416 4.120 -0.000 0.000 0.305 97 V C -0.146 176.013 176.094 0.108 0.000 1.043 97 V CA -0.496 61.844 62.300 0.067 0.000 0.888 97 V CB 1.896 33.726 31.823 0.012 0.000 0.995 97 V HN 0.447 nan 8.190 nan 0.000 0.429 98 Q N 4.892 124.717 119.800 0.043 0.000 2.322 98 Q HA 0.774 5.114 4.340 -0.000 0.000 0.265 98 Q C -1.310 174.657 176.000 -0.055 0.000 0.985 98 Q CA -0.733 55.072 55.803 0.002 0.000 0.849 98 Q CB 2.523 31.224 28.738 -0.061 0.000 1.274 98 Q HN 0.615 nan 8.270 nan 0.000 0.449 99 L N -1.621 119.565 121.223 -0.062 0.000 2.469 99 L HA 0.700 5.040 4.340 -0.000 0.000 0.256 99 L C -1.460 175.291 176.870 -0.199 0.000 1.006 99 L CA -0.904 53.880 54.840 -0.093 0.000 0.832 99 L CB 0.933 43.043 42.059 0.085 0.000 1.421 99 L HN 0.310 nan 8.230 nan 0.000 0.410 100 F N 0.554 120.549 119.950 0.075 0.000 2.422 100 F HA 0.824 5.351 4.527 -0.000 0.000 0.333 100 F C 0.721 176.586 175.800 0.109 0.000 1.095 100 F CA -0.108 57.956 58.000 0.107 0.000 1.038 100 F CB 2.093 41.179 39.000 0.144 0.000 1.156 100 F HN 0.769 nan 8.300 nan 0.000 0.483 101 S N 1.444 117.314 115.700 0.283 0.000 2.536 101 S HA 0.934 5.403 4.470 -0.000 0.000 0.298 101 S C -1.327 173.274 174.600 0.002 0.000 1.083 101 S CA -0.698 57.489 58.200 -0.022 0.000 0.995 101 S CB 1.855 64.945 63.200 -0.183 0.000 1.058 101 S HN 0.387 nan 8.310 nan 0.000 0.488 102 V N 2.447 122.300 119.914 -0.101 0.000 2.760 102 V HA 0.527 4.647 4.120 -0.000 0.000 0.309 102 V C -2.672 173.350 176.094 -0.120 0.000 1.077 102 V CA -2.063 60.177 62.300 -0.100 0.000 0.910 102 V CB 1.952 33.731 31.823 -0.073 0.000 1.008 102 V HN 0.788 nan 8.190 nan 0.000 0.424 103 P HA 0.250 nan 4.420 nan 0.000 0.269 103 P C 1.187 178.487 177.300 -0.001 0.000 1.215 103 P CA 0.037 63.113 63.100 -0.040 0.000 0.780 103 P CB 0.855 32.550 31.700 -0.009 0.000 0.898 104 I N 1.357 121.919 120.570 -0.015 0.000 2.151 104 I HA -0.317 3.852 4.170 -0.000 0.000 0.243 104 I C 1.620 177.743 176.117 0.010 0.000 1.080 104 I CA 1.968 63.263 61.300 -0.009 0.000 1.339 104 I CB -0.101 37.890 38.000 -0.016 0.000 1.039 104 I HN 0.436 nan 8.210 nan 0.000 0.409 105 E N 0.320 120.536 120.200 0.026 0.000 2.051 105 E HA -0.273 4.076 4.350 -0.000 0.000 0.192 105 E C 1.894 178.514 176.600 0.034 0.000 0.991 105 E CA 1.375 57.788 56.400 0.022 0.000 0.799 105 E CB -0.532 29.184 29.700 0.028 0.000 0.748 105 E HN 0.469 nan 8.360 nan 0.000 0.449 106 F N 0.183 120.091 119.950 -0.070 0.000 2.161 106 F HA -0.226 4.301 4.527 -0.000 0.000 0.300 106 F C 2.150 177.885 175.800 -0.109 0.000 1.089 106 F CA 1.344 59.295 58.000 -0.083 0.000 1.282 106 F CB 0.028 38.976 39.000 -0.087 0.000 1.010 106 F HN 0.035 nan 8.300 nan 0.000 0.485 107 M N -0.124 119.502 119.600 0.043 0.000 2.160 107 M HA -0.165 4.315 4.480 -0.000 0.000 0.264 107 M C 2.221 178.447 176.300 -0.124 0.000 1.073 107 M CA 1.564 56.819 55.300 -0.074 0.000 1.142 107 M CB -0.830 31.729 32.600 -0.069 0.000 1.358 107 M HN 0.233 nan 8.290 nan 0.000 0.422 108 Q N -0.126 119.624 119.800 -0.083 0.000 2.030 108 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 108 Q C 1.997 177.930 176.000 -0.112 0.000 0.986 108 Q CA 2.259 58.015 55.803 -0.079 0.000 0.843 108 Q CB -0.136 28.572 28.738 -0.050 0.000 0.904 108 Q HN 0.257 nan 8.270 nan 0.000 0.420 109 K N 0.508 120.826 120.400 -0.137 0.000 2.001 109 K HA -0.207 4.113 4.320 -0.000 0.000 0.214 109 K C 1.849 178.311 176.600 -0.230 0.000 1.050 109 K CA 1.657 57.841 56.287 -0.173 0.000 0.934 109 K CB -0.601 31.782 32.500 -0.196 0.000 0.718 109 K HN 0.226 nan 8.250 nan 0.000 0.443 110 A N 0.773 123.384 122.820 -0.348 0.000 1.903 110 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 110 A C 2.266 179.722 177.584 -0.214 0.000 1.191 110 A CA 2.085 53.905 52.037 -0.362 0.000 0.638 110 A CB -0.947 17.780 19.000 -0.455 0.000 0.823 110 A HN 0.382 nan 8.150 nan 0.000 0.451 111 L N -1.492 119.629 121.223 -0.169 0.000 2.201 111 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 111 L C 2.254 179.069 176.870 -0.092 0.000 1.105 111 L CA 0.651 55.423 54.840 -0.113 0.000 0.775 111 L CB -0.336 41.670 42.059 -0.090 0.000 0.913 111 L HN 0.322 nan 8.230 nan 0.000 0.440 112 I N -0.577 119.934 120.570 -0.099 0.000 2.585 112 I HA -0.138 4.032 4.170 -0.000 0.000 0.254 112 I C 2.377 178.445 176.117 -0.081 0.000 1.129 112 I CA 1.162 62.415 61.300 -0.079 0.000 1.455 112 I CB -0.144 37.813 38.000 -0.072 0.000 1.111 112 I HN 0.144 nan 8.210 nan 0.000 0.433 113 E N 0.072 120.209 120.200 -0.105 0.000 2.028 113 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 113 E C 1.283 177.831 176.600 -0.087 0.000 0.984 113 E CA 0.545 56.886 56.400 -0.099 0.000 0.800 113 E CB 0.106 29.728 29.700 -0.129 0.000 0.758 113 E HN 0.149 nan 8.360 nan 0.000 0.448 114 R N 1.512 121.951 120.500 -0.101 0.000 2.505 114 R HA 0.159 4.499 4.340 -0.000 0.000 0.284 114 R C -2.494 173.763 176.300 -0.071 0.000 1.324 114 R CA -1.828 54.224 56.100 -0.081 0.000 1.432 114 R CB 0.800 31.046 30.300 -0.089 0.000 1.107 114 R HN -0.089 nan 8.270 nan 0.000 0.587 115 P HA 0.216 nan 4.420 nan 0.000 0.214 115 P C -0.896 176.384 177.300 -0.034 0.000 1.807 115 P CA -0.070 63.002 63.100 -0.046 0.000 0.921 115 P CB 0.727 32.403 31.700 -0.039 0.000 1.835 116 E N -0.680 119.500 120.200 -0.034 0.000 2.572 116 E HA 0.108 4.457 4.350 -0.000 0.000 0.220 116 E C 0.892 177.480 176.600 -0.019 0.000 0.945 116 E CA 0.039 56.425 56.400 -0.022 0.000 1.070 116 E CB -0.126 29.563 29.700 -0.019 0.000 1.090 116 E HN 0.043 nan 8.360 nan 0.000 0.506 117 L N 0.323 121.528 121.223 -0.031 0.000 2.612 117 L HA 0.346 4.686 4.340 -0.000 0.000 0.230 117 L C 1.646 178.506 176.870 -0.016 0.000 1.140 117 L CA 0.429 55.252 54.840 -0.027 0.000 0.896 117 L CB -1.272 40.755 42.059 -0.054 0.000 1.065 117 L HN 0.158 nan 8.230 nan 0.000 0.447 118 A N 0.087 122.899 122.820 -0.014 0.000 1.984 118 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 118 A C 2.150 179.741 177.584 0.012 0.000 1.173 118 A CA 0.830 52.864 52.037 -0.005 0.000 0.673 118 A CB -0.400 18.594 19.000 -0.011 0.000 0.830 118 A HN 0.452 nan 8.150 nan 0.000 0.453 119 N N 1.111 119.818 118.700 0.012 0.000 2.094 119 N HA -0.165 4.574 4.740 -0.000 0.000 0.191 119 N C 1.567 177.096 175.510 0.032 0.000 1.023 119 N CA 2.274 55.336 53.050 0.019 0.000 0.857 119 N CB -0.251 38.244 38.487 0.015 0.000 1.013 119 N HN 0.238 nan 8.380 nan 0.000 0.426 120 V N 1.247 121.184 119.914 0.039 0.000 2.379 120 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 120 V C 2.744 178.886 176.094 0.079 0.000 1.044 120 V CA 1.115 63.451 62.300 0.059 0.000 1.036 120 V CB -0.452 31.414 31.823 0.071 0.000 0.664 120 V HN 0.259 nan 8.190 nan 0.000 0.453 121 M N -0.422 119.225 119.600 0.078 0.000 2.117 121 M HA -0.106 4.374 4.480 -0.000 0.000 0.262 121 M C 2.273 178.618 176.300 0.074 0.000 1.065 121 M CA 1.791 57.148 55.300 0.094 0.000 1.114 121 M CB -0.994 31.649 32.600 0.071 0.000 1.361 121 M HN 0.296 nan 8.290 nan 0.000 0.408 122 L N -0.390 120.865 121.223 0.052 0.000 2.083 122 L HA -0.262 4.077 4.340 -0.000 0.000 0.209 122 L C 2.528 179.427 176.870 0.047 0.000 1.083 122 L CA 1.399 56.265 54.840 0.044 0.000 0.752 122 L CB -0.519 41.559 42.059 0.031 0.000 0.899 122 L HN 0.432 nan 8.230 nan 0.000 0.433 123 Q N -0.730 119.098 119.800 0.048 0.000 2.083 123 Q HA -0.104 4.236 4.340 -0.000 0.000 0.198 123 Q C 2.277 178.310 176.000 0.054 0.000 0.969 123 Q CA 1.248 57.078 55.803 0.045 0.000 0.838 123 Q CB -0.305 28.458 28.738 0.040 0.000 0.900 123 Q HN 0.578 nan 8.270 nan 0.000 0.436 124 G N 0.869 109.711 108.800 0.070 0.000 2.446 124 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 124 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 124 G C 1.276 176.225 174.900 0.082 0.000 1.168 124 G CA 0.707 45.856 45.100 0.082 0.000 0.771 124 G HN 0.133 nan 8.290 nan 0.000 0.551 125 L N 1.078 122.352 121.223 0.084 0.000 2.056 125 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 125 L C 3.141 180.051 176.870 0.065 0.000 1.078 125 L CA 1.594 56.483 54.840 0.082 0.000 0.749 125 L CB -0.760 41.347 42.059 0.080 0.000 0.901 125 L HN 0.151 nan 8.230 nan 0.000 0.433 126 S N -1.295 114.437 115.700 0.054 0.000 2.370 126 S HA -0.239 4.231 4.470 -0.000 0.000 0.226 126 S C 2.259 176.883 174.600 0.040 0.000 1.033 126 S CA 1.585 59.810 58.200 0.043 0.000 1.011 126 S CB -0.387 62.834 63.200 0.036 0.000 0.852 126 S HN 0.469 nan 8.310 nan 0.000 0.457 127 S N 0.950 116.674 115.700 0.041 0.000 2.368 127 S HA -0.078 4.391 4.470 -0.000 0.000 0.225 127 S C 2.029 176.650 174.600 0.035 0.000 1.030 127 S CA 0.866 59.086 58.200 0.033 0.000 0.999 127 S CB -0.190 63.027 63.200 0.029 0.000 0.844 127 S HN 0.360 nan 8.310 nan 0.000 0.459 128 R N 0.686 121.216 120.500 0.050 0.000 2.120 128 R HA 0.011 4.351 4.340 -0.000 0.000 0.234 128 R C 2.209 178.542 176.300 0.055 0.000 1.123 128 R CA 1.183 57.318 56.100 0.058 0.000 0.975 128 R CB -0.707 29.644 30.300 0.085 0.000 0.866 128 R HN 0.544 nan 8.270 nan 0.000 0.446 129 I N 0.722 121.323 120.570 0.053 0.000 2.202 129 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 129 I C 2.376 178.515 176.117 0.037 0.000 1.091 129 I CA 1.217 62.545 61.300 0.048 0.000 1.368 129 I CB -0.483 37.543 38.000 0.044 0.000 1.058 129 I HN 0.080 nan 8.210 nan 0.000 0.410 130 L N 0.289 121.531 121.223 0.031 0.000 2.131 130 L HA -0.223 4.116 4.340 -0.000 0.000 0.210 130 L C 2.657 179.541 176.870 0.023 0.000 1.092 130 L CA 1.499 56.354 54.840 0.024 0.000 0.759 130 L CB -0.565 41.506 42.059 0.020 0.000 0.903 130 L HN 0.381 nan 8.230 nan 0.000 0.435 131 Q N -0.870 118.944 119.800 0.024 0.000 2.137 131 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 131 Q C 2.159 178.177 176.000 0.030 0.000 0.960 131 Q CA 1.729 57.544 55.803 0.021 0.000 0.847 131 Q CB -0.035 28.710 28.738 0.012 0.000 0.915 131 Q HN 0.460 nan 8.270 nan 0.000 0.448 132 T N 1.164 115.740 114.554 0.035 0.000 2.833 132 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 132 T C 1.371 176.090 174.700 0.032 0.000 1.054 132 T CA 1.153 63.276 62.100 0.038 0.000 1.135 132 T CB -0.101 68.797 68.868 0.050 0.000 0.869 132 T HN 0.313 nan 8.240 nan 0.000 0.466 133 E N 0.555 120.771 120.200 0.027 0.000 2.204 133 E HA -0.007 4.343 4.350 -0.000 0.000 0.194 133 E C 2.194 178.802 176.600 0.012 0.000 0.989 133 E CA 0.639 57.048 56.400 0.017 0.000 0.824 133 E CB -0.102 29.607 29.700 0.015 0.000 0.756 133 E HN 0.397 nan 8.360 nan 0.000 0.477 134 M N -0.207 119.407 119.600 0.024 0.000 2.117 134 M HA -0.138 4.342 4.480 -0.000 0.000 0.262 134 M C 2.324 178.649 176.300 0.042 0.000 1.065 134 M CA 1.188 56.508 55.300 0.034 0.000 1.114 134 M CB -0.406 32.221 32.600 0.046 0.000 1.361 134 M HN 0.212 nan 8.290 nan 0.000 0.408 135 M N 0.584 120.213 119.600 0.048 0.000 2.296 135 M HA -0.066 4.413 4.480 -0.000 0.000 0.265 135 M C 1.770 178.080 176.300 0.018 0.000 1.064 135 M CA 1.407 56.740 55.300 0.055 0.000 1.109 135 M CB -0.369 32.261 32.600 0.050 0.000 1.396 135 M HN 0.128 nan 8.290 nan 0.000 0.430 136 I N -0.793 119.777 120.570 0.001 0.000 2.252 136 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 136 I C 1.924 178.002 176.117 -0.065 0.000 1.102 136 I CA 1.240 62.525 61.300 -0.025 0.000 1.385 136 I CB -0.882 37.105 38.000 -0.021 0.000 1.064 136 I HN 0.338 nan 8.210 nan 0.000 0.414 137 E N 0.692 120.849 120.200 -0.071 0.000 2.118 137 E HA -0.189 4.160 4.350 -0.000 0.000 0.195 137 E C 2.084 178.563 176.600 -0.203 0.000 0.992 137 E CA 1.888 58.194 56.400 -0.155 0.000 0.804 137 E CB -0.174 29.460 29.700 -0.109 0.000 0.741 137 E HN 0.510 nan 8.360 nan 0.000 0.458 138 T N 1.534 116.065 114.554 -0.039 0.000 2.612 138 T HA -0.119 4.231 4.350 -0.000 0.000 0.259 138 T C 1.736 176.467 174.700 0.051 0.000 1.065 138 T CA 0.695 62.842 62.100 0.079 0.000 1.167 138 T CB -0.306 68.642 68.868 0.133 0.000 0.863 138 T HN -0.013 nan 8.240 nan 0.000 0.407 139 L N 1.456 122.679 121.223 -0.001 0.000 2.263 139 L HA -0.030 4.310 4.340 -0.000 0.000 0.216 139 L C 2.656 179.501 176.870 -0.042 0.000 1.111 139 L CA 1.076 55.903 54.840 -0.022 0.000 0.773 139 L CB -1.415 40.623 42.059 -0.034 0.000 0.906 139 L HN 0.291 nan 8.230 nan 0.000 0.439 140 A N -1.727 121.031 122.820 -0.103 0.000 1.933 140 A HA -0.168 4.151 4.320 -0.000 0.000 0.218 140 A C 0.898 178.389 177.584 -0.155 0.000 1.175 140 A CA 0.490 52.435 52.037 -0.154 0.000 0.628 140 A CB -0.953 17.907 19.000 -0.233 0.000 0.814 140 A HN 0.480 nan 8.150 nan 0.000 0.444 141 H N -0.319 118.694 119.070 -0.094 0.000 3.034 141 H HA 0.113 4.668 4.556 -0.000 0.000 0.324 141 H C 1.326 176.620 175.328 -0.056 0.000 1.015 141 H CA 0.346 56.339 56.048 -0.091 0.000 1.429 141 H CB 0.575 30.268 29.762 -0.115 0.000 1.429 141 H HN 0.346 nan 8.280 nan 0.000 0.585 142 R N 1.645 122.197 120.500 0.086 0.000 2.193 142 R HA -0.046 4.294 4.340 -0.000 0.000 0.213 142 R C 0.104 176.428 176.300 0.040 0.000 1.055 142 R CA 0.517 56.641 56.100 0.041 0.000 0.995 142 R CB 0.230 30.545 30.300 0.024 0.000 0.893 142 R HN 0.583 nan 8.270 nan 0.000 0.459 143 D N 0.672 121.105 120.400 0.054 0.000 2.280 143 D HA 0.033 4.672 4.640 -0.000 0.000 0.243 143 D C 0.652 176.956 176.300 0.007 0.000 1.129 143 D CA -0.212 53.801 54.000 0.021 0.000 0.848 143 D CB 1.498 42.305 40.800 0.013 0.000 1.107 143 D HN -0.184 nan 8.370 nan 0.000 0.471 144 M N 3.543 123.143 119.600 0.000 0.000 2.175 144 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 144 M C 1.897 178.192 176.300 -0.008 0.000 1.063 144 M CA 1.610 56.906 55.300 -0.006 0.000 1.119 144 M CB -0.565 32.028 32.600 -0.012 0.000 1.377 144 M HN 0.558 nan 8.290 nan 0.000 0.415 145 G N -1.454 107.342 108.800 -0.008 0.000 2.440 145 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.218 145 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.218 145 G C 1.550 176.450 174.900 -0.001 0.000 1.154 145 G CA 1.199 46.297 45.100 -0.003 0.000 0.767 145 G HN 0.527 nan 8.290 nan 0.000 0.552 146 S N 0.260 115.933 115.700 -0.044 0.000 2.356 146 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 146 S C 2.341 176.863 174.600 -0.130 0.000 1.032 146 S CA 1.223 59.344 58.200 -0.131 0.000 1.005 146 S CB -0.225 62.708 63.200 -0.444 0.000 0.867 146 S HN 0.363 nan 8.310 nan 0.000 0.449 147 R N 0.877 121.333 120.500 -0.073 0.000 2.112 147 R HA -0.074 4.265 4.340 -0.000 0.000 0.242 147 R C 2.329 178.698 176.300 0.114 0.000 1.137 147 R CA 1.431 57.559 56.100 0.046 0.000 0.944 147 R CB -0.646 29.672 30.300 0.030 0.000 0.857 147 R HN 0.337 nan 8.270 nan 0.000 0.435 148 L N 0.183 121.456 121.223 0.084 0.000 1.955 148 L HA -0.250 4.089 4.340 -0.000 0.000 0.213 148 L C 2.141 179.110 176.870 0.165 0.000 1.072 148 L CA 1.735 56.650 54.840 0.126 0.000 0.755 148 L CB -0.444 41.648 42.059 0.055 0.000 0.888 148 L HN 0.136 nan 8.230 nan 0.000 0.432 149 V N -0.620 119.368 119.914 0.124 0.000 2.282 149 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 149 V C 2.809 179.034 176.094 0.220 0.000 1.057 149 V CA 2.088 64.456 62.300 0.112 0.000 1.032 149 V CB -0.587 31.270 31.823 0.057 0.000 0.645 149 V HN 0.606 nan 8.190 nan 0.000 0.447 150 S N -0.760 115.196 115.700 0.427 0.000 2.359 150 S HA -0.251 4.218 4.470 -0.000 0.000 0.224 150 S C 1.936 176.726 174.600 0.317 0.000 1.035 150 S CA 2.180 60.686 58.200 0.510 0.000 1.018 150 S CB -0.473 62.906 63.200 0.299 0.000 0.876 150 S HN 0.558 nan 8.310 nan 0.000 0.448 151 F N 2.058 122.076 119.950 0.113 0.000 2.102 151 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 151 F C 1.912 177.744 175.800 0.054 0.000 1.105 151 F CA 1.417 59.455 58.000 0.064 0.000 1.239 151 F CB -0.701 38.316 39.000 0.028 0.000 0.991 151 F HN 0.201 nan 8.300 nan 0.000 0.474 152 L N -0.209 120.993 121.223 -0.035 0.000 2.043 152 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 152 L C 2.581 179.370 176.870 -0.135 0.000 1.075 152 L CA 1.467 56.216 54.840 -0.152 0.000 0.752 152 L CB -0.890 41.139 42.059 -0.050 0.000 0.891 152 L HN 0.236 nan 8.230 nan 0.000 0.432 153 L N -0.603 120.593 121.223 -0.045 0.000 2.046 153 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 153 L C 2.500 179.346 176.870 -0.040 0.000 1.077 153 L CA 1.345 56.166 54.840 -0.032 0.000 0.747 153 L CB -0.393 41.673 42.059 0.011 0.000 0.896 153 L HN 0.237 nan 8.230 nan 0.000 0.432 154 I N -0.214 120.333 120.570 -0.038 0.000 2.163 154 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 154 I C 2.389 178.447 176.117 -0.098 0.000 1.085 154 I CA 1.459 62.729 61.300 -0.050 0.000 1.347 154 I CB -0.255 37.737 38.000 -0.014 0.000 1.044 154 I HN 0.236 nan 8.210 nan 0.000 0.408 155 L N -0.362 120.748 121.223 -0.189 0.000 2.191 155 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 155 L C 2.621 179.500 176.870 0.015 0.000 1.103 155 L CA 0.879 55.685 54.840 -0.058 0.000 0.769 155 L CB -0.669 41.226 42.059 -0.272 0.000 0.908 155 L HN 0.433 nan 8.230 nan 0.000 0.438 156 C N -0.234 119.034 119.300 -0.053 0.000 2.446 156 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 156 C C 3.421 178.382 174.990 -0.048 0.000 1.275 156 C CA 1.231 60.225 59.018 -0.039 0.000 1.727 156 C CB -1.132 26.577 27.740 -0.051 0.000 2.010 156 C HN 0.597 nan 8.230 nan 0.000 0.486 157 R N 0.905 121.364 120.500 -0.068 0.000 2.066 157 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 157 R C 1.677 177.882 176.300 -0.159 0.000 1.131 157 R CA 2.263 58.310 56.100 -0.088 0.000 0.955 157 R CB -1.269 28.986 30.300 -0.074 0.000 0.851 157 R HN 0.563 nan 8.270 nan 0.000 0.432 158 D N -0.956 119.295 120.400 -0.248 0.000 2.137 158 D HA 0.054 4.694 4.640 -0.000 0.000 0.202 158 D C 0.490 176.299 176.300 -0.819 0.000 0.970 158 D CA 1.130 54.776 54.000 -0.589 0.000 0.837 158 D CB 0.102 40.432 40.800 -0.784 0.000 0.981 158 D HN 0.517 nan 8.370 nan 0.000 0.475 159 F N -0.390 119.513 119.950 -0.079 0.000 2.775 159 F HA 0.377 4.904 4.527 -0.000 0.000 0.313 159 F C 1.126 176.895 175.800 -0.052 0.000 1.121 159 F CA -0.710 57.253 58.000 -0.061 0.000 1.206 159 F CB 0.618 39.577 39.000 -0.068 0.000 1.052 159 F HN -0.245 nan 8.300 nan 0.000 0.524 160 G N 1.629 110.457 108.800 0.048 0.000 2.415 160 G HA2 0.489 4.449 3.960 -0.000 0.000 0.269 160 G HA3 0.489 4.449 3.960 -0.000 0.000 0.269 160 G C -0.357 174.554 174.900 0.018 0.000 1.209 160 G CA -0.146 44.970 45.100 0.026 0.000 0.835 160 G HN -0.035 nan 8.290 nan 0.000 0.534 161 I N 2.923 123.506 120.570 0.022 0.000 2.525 161 I HA 0.383 4.553 4.170 -0.000 0.000 0.301 161 I C -1.743 174.382 176.117 0.013 0.000 0.992 161 I CA -2.787 58.524 61.300 0.019 0.000 1.162 161 I CB 1.719 39.734 38.000 0.026 0.000 1.332 161 I HN 0.317 nan 8.210 nan 0.000 0.458 162 P HA 0.202 nan 4.420 nan 0.000 0.273 162 P C -0.684 176.629 177.300 0.023 0.000 1.250 162 P CA -0.174 62.935 63.100 0.015 0.000 0.793 162 P CB 1.286 32.993 31.700 0.012 0.000 1.011 163 S N 0.059 115.776 115.700 0.029 0.000 2.604 163 S HA 0.303 4.772 4.470 -0.000 0.000 0.296 163 S C -2.279 172.352 174.600 0.051 0.000 1.097 163 S CA -0.902 57.323 58.200 0.042 0.000 0.883 163 S CB 0.756 63.987 63.200 0.052 0.000 1.081 163 S HN 0.195 nan 8.310 nan 0.000 0.448 164 P HA -0.139 nan 4.420 nan 0.000 0.218 164 P C 0.489 177.817 177.300 0.046 0.000 1.165 164 P CA 1.704 64.825 63.100 0.034 0.000 0.922 164 P CB -0.088 31.625 31.700 0.022 0.000 0.794 165 D N -1.525 118.926 120.400 0.085 0.000 2.350 165 D HA 0.216 4.856 4.640 -0.000 0.000 0.213 165 D C 1.443 177.849 176.300 0.176 0.000 1.031 165 D CA 0.935 54.999 54.000 0.107 0.000 0.861 165 D CB 0.655 41.493 40.800 0.064 0.000 0.926 165 D HN 0.316 nan 8.370 nan 0.000 0.520 166 G N -0.502 108.384 108.800 0.143 0.000 2.623 166 G HA2 0.376 4.336 3.960 -0.000 0.000 0.085 166 G HA3 0.376 4.336 3.960 -0.000 0.000 0.085 166 G C -1.590 173.332 174.900 0.038 0.000 1.116 166 G CA -0.560 44.597 45.100 0.095 0.000 1.200 166 G HN 0.020 nan 8.290 nan 0.000 0.556 167 I N 0.466 121.033 120.570 -0.005 0.000 2.656 167 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 167 I C -0.683 175.410 176.117 -0.040 0.000 1.144 167 I CA -0.307 60.983 61.300 -0.017 0.000 1.038 167 I CB 2.620 40.605 38.000 -0.024 0.000 1.244 167 I HN 0.315 nan 8.210 nan 0.000 0.420 168 T N 6.342 120.886 114.554 -0.016 0.000 2.788 168 T HA 0.569 4.919 4.350 -0.000 0.000 0.296 168 T C 0.125 174.826 174.700 0.001 0.000 1.009 168 T CA -0.311 61.780 62.100 -0.015 0.000 0.949 168 T CB 0.161 69.034 68.868 0.009 0.000 0.946 168 T HN 0.235 nan 8.240 nan 0.000 0.453 169 I N 3.166 123.729 120.570 -0.012 0.000 2.662 169 I HA 0.007 4.177 4.170 -0.000 0.000 0.285 169 I C 0.875 177.005 176.117 0.022 0.000 1.161 169 I CA 0.122 61.429 61.300 0.012 0.000 1.415 169 I CB 0.297 38.278 38.000 -0.032 0.000 1.385 169 I HN 0.509 nan 8.210 nan 0.000 0.552 170 D N 8.285 128.724 120.400 0.065 0.000 3.057 170 D HA 0.364 5.004 4.640 -0.000 0.000 0.246 170 D C -0.711 175.602 176.300 0.022 0.000 1.238 170 D CA 0.137 54.168 54.000 0.052 0.000 0.949 170 D CB -0.149 40.700 40.800 0.083 0.000 1.086 170 D HN 0.300 nan 8.370 nan 0.000 0.487 171 L N 0.140 121.354 121.223 -0.014 0.000 2.445 171 L HA 0.467 4.807 4.340 -0.000 0.000 0.262 171 L C 0.415 177.287 176.870 0.002 0.000 0.974 171 L CA -1.283 53.547 54.840 -0.016 0.000 0.822 171 L CB 1.833 43.852 42.059 -0.066 0.000 1.339 171 L HN -0.125 nan 8.230 nan 0.000 0.409 172 K N 3.767 124.149 120.400 -0.030 0.000 2.228 172 K HA 0.502 4.822 4.320 -0.000 0.000 0.284 172 K C -0.702 175.897 176.600 -0.001 0.000 1.088 172 K CA 0.159 56.412 56.287 -0.057 0.000 0.941 172 K CB -0.294 32.126 32.500 -0.133 0.000 1.158 172 K HN 0.527 nan 8.250 nan 0.000 0.438 173 L N 3.578 124.843 121.223 0.070 0.000 2.277 173 L HA 0.237 4.577 4.340 -0.000 0.000 0.284 173 L C 0.770 177.717 176.870 0.129 0.000 1.028 173 L CA -0.811 54.126 54.840 0.162 0.000 0.835 173 L CB 1.479 43.629 42.059 0.151 0.000 1.215 173 L HN 0.870 nan 8.230 nan 0.000 0.425 174 S N 0.654 116.418 115.700 0.108 0.000 2.585 174 S HA 0.089 4.559 4.470 -0.000 0.000 0.273 174 S C 1.057 175.767 174.600 0.183 0.000 1.339 174 S CA -0.299 57.942 58.200 0.068 0.000 1.028 174 S CB 0.645 63.859 63.200 0.024 0.000 0.906 174 S HN 0.636 nan 8.310 nan 0.000 0.528 175 H N 0.398 119.489 119.070 0.034 0.000 2.423 175 H HA -0.102 4.454 4.556 -0.000 0.000 0.297 175 H C 2.166 177.509 175.328 0.025 0.000 1.075 175 H CA 1.251 57.318 56.048 0.032 0.000 1.342 175 H CB 0.064 29.837 29.762 0.019 0.000 1.395 175 H HN 0.667 nan 8.280 nan 0.000 0.530 176 Q N 1.489 121.374 119.800 0.142 0.000 2.084 176 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 176 Q C 2.426 178.468 176.000 0.071 0.000 0.978 176 Q CA 1.671 57.522 55.803 0.080 0.000 0.844 176 Q CB -0.403 28.366 28.738 0.052 0.000 0.898 176 Q HN 0.428 nan 8.270 nan 0.000 0.426 177 A N 0.431 123.314 122.820 0.105 0.000 1.865 177 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 177 A C 2.205 179.821 177.584 0.054 0.000 1.191 177 A CA 1.775 53.886 52.037 0.124 0.000 0.623 177 A CB -0.943 18.209 19.000 0.254 0.000 0.826 177 A HN 0.487 nan 8.150 nan 0.000 0.444 178 I N -0.172 120.453 120.570 0.091 0.000 2.208 178 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 178 I C 2.968 179.015 176.117 -0.116 0.000 1.097 178 I CA 1.096 62.413 61.300 0.028 0.000 1.363 178 I CB -0.425 37.645 38.000 0.117 0.000 1.051 178 I HN 0.378 nan 8.210 nan 0.000 0.413 179 A N 0.619 123.414 122.820 -0.043 0.000 1.908 179 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 179 A C 2.162 179.686 177.584 -0.100 0.000 1.181 179 A CA 1.859 53.859 52.037 -0.062 0.000 0.627 179 A CB -0.623 18.369 19.000 -0.013 0.000 0.818 179 A HN 0.490 nan 8.150 nan 0.000 0.445 180 E N -0.655 119.496 120.200 -0.082 0.000 2.418 180 E HA 0.104 4.454 4.350 -0.000 0.000 0.197 180 E C 1.889 178.398 176.600 -0.153 0.000 1.026 180 E CA 0.498 56.849 56.400 -0.082 0.000 0.862 180 E CB -0.105 29.578 29.700 -0.030 0.000 0.799 180 E HN 0.649 nan 8.360 nan 0.000 0.518 181 A N 1.201 123.854 122.820 -0.279 0.000 1.973 181 A HA 0.052 4.372 4.320 -0.000 0.000 0.210 181 A C 2.048 179.341 177.584 -0.484 0.000 1.200 181 A CA 0.164 51.931 52.037 -0.450 0.000 0.707 181 A CB -0.181 18.328 19.000 -0.818 0.000 0.862 181 A HN 0.317 nan 8.150 nan 0.000 0.461 182 I N -4.331 115.961 120.570 -0.463 0.000 3.956 182 I HA 0.477 4.647 4.170 -0.000 0.000 0.333 182 I C 1.004 177.021 176.117 -0.166 0.000 1.302 182 I CA 0.480 61.590 61.300 -0.317 0.000 1.122 182 I CB 0.031 37.858 38.000 -0.289 0.000 1.013 182 I HN 0.331 nan 8.210 nan 0.000 0.405 183 G N 1.836 110.547 108.800 -0.147 0.000 2.256 183 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.272 183 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.272 183 G C -0.014 174.839 174.900 -0.079 0.000 1.076 183 G CA 0.476 45.517 45.100 -0.097 0.000 0.882 183 G HN 0.663 nan 8.290 nan 0.000 0.497 184 S N -1.594 114.058 115.700 -0.080 0.000 2.971 184 S HA 0.926 5.396 4.470 -0.000 0.000 0.320 184 S C 0.360 174.932 174.600 -0.045 0.000 1.111 184 S CA 0.876 59.041 58.200 -0.057 0.000 0.870 184 S CB 1.704 64.871 63.200 -0.055 0.000 1.331 184 S HN 1.588 nan 8.310 nan 0.000 0.635 185 T N -0.824 113.712 114.554 -0.030 0.000 2.924 185 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 185 T C 0.874 175.574 174.700 0.000 0.000 1.045 185 T CA -0.758 61.333 62.100 -0.015 0.000 1.015 185 T CB 1.537 70.397 68.868 -0.012 0.000 1.103 185 T HN 0.495 nan 8.240 nan 0.000 0.496 186 R N 0.601 121.113 120.500 0.020 0.000 2.091 186 R HA -0.065 4.274 4.340 -0.000 0.000 0.238 186 R C 2.060 178.395 176.300 0.058 0.000 1.136 186 R CA 1.423 57.556 56.100 0.054 0.000 0.959 186 R CB -1.003 29.332 30.300 0.059 0.000 0.856 186 R HN 0.635 nan 8.270 nan 0.000 0.437 187 V N 0.551 120.486 119.914 0.035 0.000 2.332 187 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 187 V C 2.133 178.236 176.094 0.015 0.000 1.055 187 V CA 2.387 64.706 62.300 0.030 0.000 1.038 187 V CB -0.457 31.376 31.823 0.018 0.000 0.651 187 V HN 0.489 nan 8.190 nan 0.000 0.450 188 T N -0.970 113.583 114.554 -0.001 0.000 2.857 188 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 188 T C 1.883 176.561 174.700 -0.037 0.000 1.048 188 T CA 1.379 63.469 62.100 -0.015 0.000 1.139 188 T CB -0.140 68.716 68.868 -0.019 0.000 0.874 188 T HN 0.300 nan 8.240 nan 0.000 0.455 189 V N 1.797 121.680 119.914 -0.052 0.000 2.295 189 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 189 V C 2.865 178.821 176.094 -0.231 0.000 1.049 189 V CA 2.038 64.263 62.300 -0.125 0.000 1.024 189 V CB -1.183 30.570 31.823 -0.117 0.000 0.648 189 V HN 0.491 nan 8.190 nan 0.000 0.447 190 T N -0.558 113.903 114.554 -0.154 0.000 2.720 190 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 190 T C 2.073 176.750 174.700 -0.038 0.000 1.037 190 T CA 1.754 63.812 62.100 -0.070 0.000 1.144 190 T CB -0.252 68.752 68.868 0.226 0.000 0.864 190 T HN 0.343 nan 8.240 nan 0.000 0.444 191 R N 0.443 120.930 120.500 -0.022 0.000 2.062 191 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 191 R C 2.446 178.730 176.300 -0.028 0.000 1.136 191 R CA 1.213 57.306 56.100 -0.012 0.000 0.948 191 R CB -0.483 29.814 30.300 -0.005 0.000 0.845 191 R HN 0.371 nan 8.270 nan 0.000 0.430 192 L N 0.821 122.017 121.223 -0.045 0.000 2.093 192 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 192 L C 2.500 179.342 176.870 -0.047 0.000 1.085 192 L CA 0.912 55.729 54.840 -0.039 0.000 0.755 192 L CB -0.304 41.732 42.059 -0.038 0.000 0.904 192 L HN 0.266 nan 8.230 nan 0.000 0.435 193 L N -0.614 120.556 121.223 -0.088 0.000 2.046 193 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 193 L C 2.670 179.520 176.870 -0.032 0.000 1.077 193 L CA 1.373 56.162 54.840 -0.084 0.000 0.747 193 L CB -1.146 40.807 42.059 -0.176 0.000 0.896 193 L HN 0.322 nan 8.230 nan 0.000 0.432 194 G N -0.163 108.626 108.800 -0.019 0.000 2.514 194 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 194 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 194 G C 1.170 176.076 174.900 0.010 0.000 1.198 194 G CA 1.079 46.185 45.100 0.010 0.000 0.780 194 G HN 0.321 nan 8.290 nan 0.000 0.565 195 D N 0.417 120.818 120.400 0.002 0.000 2.149 195 D HA -0.077 4.563 4.640 -0.000 0.000 0.198 195 D C 2.635 178.940 176.300 0.009 0.000 0.990 195 D CA 0.551 54.554 54.000 0.006 0.000 0.839 195 D CB -0.193 40.607 40.800 0.001 0.000 0.948 195 D HN 0.293 nan 8.370 nan 0.000 0.460 196 L N 0.316 121.540 121.223 0.002 0.000 2.017 196 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 196 L C 2.730 179.615 176.870 0.025 0.000 1.073 196 L CA 0.977 55.820 54.840 0.005 0.000 0.745 196 L CB -0.202 41.849 42.059 -0.013 0.000 0.894 196 L HN -0.055 nan 8.230 nan 0.000 0.432 197 R N 0.294 120.809 120.500 0.025 0.000 2.070 197 R HA -0.208 4.132 4.340 -0.000 0.000 0.232 197 R C 2.099 178.437 176.300 0.063 0.000 1.138 197 R CA 1.631 57.761 56.100 0.052 0.000 0.936 197 R CB -0.096 30.231 30.300 0.046 0.000 0.839 197 R HN 0.109 nan 8.270 nan 0.000 0.429 198 E N 0.049 120.275 120.200 0.043 0.000 2.393 198 E HA -0.099 4.251 4.350 -0.000 0.000 0.201 198 E C 1.130 177.750 176.600 0.035 0.000 1.025 198 E CA 1.262 57.684 56.400 0.037 0.000 0.856 198 E CB 0.158 29.874 29.700 0.026 0.000 0.771 198 E HN 0.267 nan 8.360 nan 0.000 0.526 199 S N -0.518 115.205 115.700 0.039 0.000 2.605 199 S HA 0.125 4.594 4.470 -0.000 0.000 0.217 199 S C 0.678 175.311 174.600 0.055 0.000 0.958 199 S CA 0.538 58.760 58.200 0.036 0.000 0.919 199 S CB 0.101 63.317 63.200 0.028 0.000 0.780 199 S HN 0.366 nan 8.310 nan 0.000 0.507 200 K N 0.792 121.243 120.400 0.085 0.000 3.150 200 K HA -0.163 4.157 4.320 -0.000 0.000 0.267 200 K C 0.411 177.145 176.600 0.224 0.000 1.028 200 K CA 1.342 57.706 56.287 0.128 0.000 0.753 200 K CB -2.961 29.554 32.500 0.025 0.000 1.288 200 K HN 0.527 nan 8.250 nan 0.000 0.473 201 L N -1.811 119.554 121.223 0.237 0.000 2.685 201 L HA 0.456 4.796 4.340 -0.000 0.000 0.235 201 L C 1.323 178.249 176.870 0.093 0.000 1.070 201 L CA 0.663 55.634 54.840 0.219 0.000 0.888 201 L CB 0.371 42.475 42.059 0.075 0.000 1.203 201 L HN 0.786 nan 8.230 nan 0.000 0.499 202 I N -3.348 117.199 120.570 -0.038 0.000 3.343 202 I HA 0.918 5.088 4.170 -0.000 0.000 0.315 202 I C -1.098 174.844 176.117 -0.290 0.000 1.153 202 I CA -0.899 60.164 61.300 -0.396 0.000 0.952 202 I CB 2.237 40.106 38.000 -0.218 0.000 1.287 202 I HN -0.203 nan 8.210 nan 0.000 0.472 203 A N 2.225 124.826 122.820 -0.365 0.000 2.572 203 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 203 A C -1.221 176.342 177.584 -0.035 0.000 1.072 203 A CA -0.575 51.421 52.037 -0.068 0.000 0.691 203 A CB 1.617 20.667 19.000 0.083 0.000 1.291 203 A HN 0.668 nan 8.150 nan 0.000 0.404 204 I N 2.335 122.936 120.570 0.051 0.000 2.437 204 I HA 0.328 4.498 4.170 -0.000 0.000 0.279 204 I C -0.758 175.432 176.117 0.122 0.000 1.028 204 I CA -0.238 61.100 61.300 0.064 0.000 1.142 204 I CB 1.258 39.297 38.000 0.065 0.000 1.266 204 I HN 0.810 nan 8.210 nan 0.000 0.461 205 H N 5.978 125.054 119.070 0.009 0.000 2.589 205 H HA 0.361 4.917 4.556 -0.000 0.000 0.351 205 H C -0.543 174.789 175.328 0.008 0.000 1.074 205 H CA -0.862 55.196 56.048 0.017 0.000 1.203 205 H CB 1.269 31.050 29.762 0.030 0.000 1.558 205 H HN 0.379 nan 8.280 nan 0.000 0.522 206 K N 5.144 125.225 120.400 -0.531 0.000 3.490 206 K HA -0.284 4.036 4.320 -0.000 0.000 0.273 206 K C 0.063 176.575 176.600 -0.147 0.000 0.916 206 K CA 0.915 56.998 56.287 -0.340 0.000 0.718 206 K CB -0.728 31.557 32.500 -0.358 0.000 1.477 206 K HN 0.952 nan 8.250 nan 0.000 0.452 207 K N -2.241 118.102 120.400 -0.096 0.000 3.274 207 K HA -0.292 4.027 4.320 -0.000 0.000 0.305 207 K C -0.825 175.759 176.600 -0.026 0.000 1.225 207 K CA 1.640 57.895 56.287 -0.053 0.000 0.904 207 K CB -1.293 31.169 32.500 -0.064 0.000 1.227 207 K HN 0.581 nan 8.250 nan 0.000 0.453 208 R N 0.198 120.689 120.500 -0.015 0.000 2.670 208 R HA 0.568 4.907 4.340 -0.000 0.000 0.289 208 R C 0.112 176.415 176.300 0.004 0.000 0.965 208 R CA -0.975 55.124 56.100 -0.002 0.000 0.899 208 R CB 1.310 31.610 30.300 -0.000 0.000 1.173 208 R HN 0.098 nan 8.270 nan 0.000 0.456 209 I N 1.958 122.523 120.570 -0.008 0.000 2.441 209 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 209 I C 0.026 176.095 176.117 -0.079 0.000 1.049 209 I CA 0.272 61.549 61.300 -0.039 0.000 1.381 209 I CB 1.495 39.471 38.000 -0.040 0.000 1.409 209 I HN 0.445 nan 8.210 nan 0.000 0.523 210 T N 6.055 120.520 114.554 -0.150 0.000 2.792 210 T HA 0.310 4.659 4.350 -0.000 0.000 0.280 210 T C -0.499 173.939 174.700 -0.437 0.000 0.990 210 T CA -0.461 61.502 62.100 -0.229 0.000 0.960 210 T CB 1.802 70.547 68.868 -0.205 0.000 0.939 210 T HN 0.382 nan 8.240 nan 0.000 0.439 211 V N 4.937 124.651 119.914 -0.333 0.000 2.347 211 V HA 0.648 4.768 4.120 -0.000 0.000 0.280 211 V C -1.004 174.922 176.094 -0.280 0.000 1.021 211 V CA -0.826 61.263 62.300 -0.353 0.000 0.847 211 V CB -0.313 31.404 31.823 -0.178 0.000 0.990 211 V HN 0.677 nan 8.190 nan 0.000 0.444 212 F N 4.977 124.915 119.950 -0.020 0.000 2.429 212 F HA 0.392 4.919 4.527 -0.000 0.000 0.348 212 F C 1.232 177.015 175.800 -0.030 0.000 1.109 212 F CA -0.172 57.815 58.000 -0.022 0.000 1.232 212 F CB -0.125 38.862 39.000 -0.022 0.000 1.157 212 F HN 0.777 nan 8.300 nan 0.000 0.564 213 N N 2.417 121.211 118.700 0.155 0.000 2.666 213 N HA -0.170 4.570 4.740 -0.000 0.000 0.274 213 N C -1.864 173.659 175.510 0.022 0.000 1.043 213 N CA 0.057 53.149 53.050 0.070 0.000 0.782 213 N CB -0.306 38.219 38.487 0.063 0.000 0.912 213 N HN 0.261 nan 8.380 nan 0.000 0.556 214 P HA -0.138 nan 4.420 nan 0.000 0.215 214 P C 1.632 178.898 177.300 -0.057 0.000 1.157 214 P CA 0.663 63.738 63.100 -0.042 0.000 0.868 214 P CB 0.144 31.817 31.700 -0.046 0.000 0.788 215 V N 0.795 120.686 119.914 -0.039 0.000 2.317 215 V HA -0.329 3.791 4.120 -0.000 0.000 0.251 215 V C 2.707 178.770 176.094 -0.052 0.000 1.065 215 V CA 2.398 64.673 62.300 -0.042 0.000 1.049 215 V CB -1.690 30.119 31.823 -0.023 0.000 0.651 215 V HN 0.125 nan 8.190 nan 0.000 0.450 216 A N -0.471 122.325 122.820 -0.039 0.000 1.873 216 A HA -0.276 4.044 4.320 -0.000 0.000 0.218 216 A C 2.184 179.723 177.584 -0.074 0.000 1.193 216 A CA 2.496 54.508 52.037 -0.041 0.000 0.629 216 A CB -0.685 18.302 19.000 -0.021 0.000 0.826 216 A HN 0.500 nan 8.150 nan 0.000 0.447 217 L N 0.514 121.682 121.223 -0.092 0.000 2.201 217 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 217 L C 2.635 179.337 176.870 -0.281 0.000 1.105 217 L CA 2.258 57.007 54.840 -0.151 0.000 0.775 217 L CB -0.340 41.643 42.059 -0.127 0.000 0.913 217 L HN 0.508 nan 8.230 nan 0.000 0.440 218 S N -1.822 113.728 115.700 -0.251 0.000 2.515 218 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 218 S C 1.723 176.159 174.600 -0.274 0.000 0.987 218 S CA 0.439 58.433 58.200 -0.343 0.000 0.936 218 S CB -0.405 62.694 63.200 -0.168 0.000 0.766 218 S HN 0.551 nan 8.310 nan 0.000 0.528 219 Q N 1.339 121.040 119.800 -0.165 0.000 2.297 219 Q HA -0.077 4.263 4.340 -0.000 0.000 0.204 219 Q C 2.161 178.114 176.000 -0.079 0.000 0.962 219 Q CA 1.209 56.963 55.803 -0.082 0.000 0.879 219 Q CB -0.627 28.084 28.738 -0.045 0.000 0.947 219 Q HN 0.936 nan 8.270 nan 0.000 0.462 220 Q N 0.217 119.914 119.800 -0.171 0.000 2.197 220 Q HA -0.209 4.130 4.340 -0.000 0.000 0.211 220 Q C 1.312 177.367 176.000 0.093 0.000 0.993 220 Q CA 1.698 57.429 55.803 -0.119 0.000 0.883 220 Q CB -0.144 28.441 28.738 -0.254 0.000 0.916 220 Q HN 0.447 nan 8.270 nan 0.000 0.418 221 F N -1.167 118.797 119.950 0.023 0.000 2.135 221 F HA 0.245 4.772 4.527 -0.000 0.000 0.280 221 F C 1.413 177.242 175.800 0.049 0.000 1.109 221 F CA -0.165 57.870 58.000 0.058 0.000 1.163 221 F CB 0.172 39.225 39.000 0.089 0.000 1.062 221 F HN -0.004 nan 8.300 nan 0.000 0.496 222 S N 0.000 115.851 115.700 0.251 0.000 2.498 222 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 222 S CA 0.000 58.284 58.200 0.140 0.000 1.107 222 S CB 0.000 63.281 63.200 0.135 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517