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 1igt_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LSASLGDTIT ITcHASQNIN VWLSWYQQKP GNIPKLLIYK DATA SEQUENCE ASNLHTGVPS RFSGSGSGTG FTLTISSLQP EDIATYYcQQ GQSYPLTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 I N 1.777 122.362 120.570 0.025 0.000 2.359 2 I HA 0.250 nan 4.170 nan 0.000 0.284 2 I C -0.880 175.254 176.117 0.028 0.000 1.018 2 I CA -0.522 60.795 61.300 0.027 0.000 1.173 2 I CB 0.841 38.852 38.000 0.018 0.000 1.326 2 I HN 0.149 8.370 8.210 0.018 0.000 0.462 3 V N 4.823 124.761 119.914 0.040 0.000 2.498 3 V HA 0.575 nan 4.120 nan 0.000 0.279 3 V C -1.241 174.886 176.094 0.055 0.000 1.048 3 V CA -2.036 60.292 62.300 0.048 0.000 0.967 3 V CB 0.384 32.238 31.823 0.052 0.000 0.988 3 V HN 0.141 8.357 8.190 0.044 0.000 0.473 4 L N 4.324 125.579 121.223 0.053 0.000 2.379 4 L HA 0.623 nan 4.340 nan 0.000 0.269 4 L C 0.284 177.208 176.870 0.091 0.000 1.084 4 L CA -0.505 54.369 54.840 0.058 0.000 0.802 4 L CB 0.944 43.006 42.059 0.004 0.000 1.175 4 L HN 0.380 8.642 8.230 0.053 0.000 0.448 5 T N 4.578 119.208 114.554 0.128 0.000 3.068 5 T HA 0.243 nan 4.350 nan 0.000 0.364 5 T C -1.994 172.816 174.700 0.182 0.000 1.161 5 T CA -0.351 61.833 62.100 0.139 0.000 1.155 5 T CB 0.194 69.136 68.868 0.125 0.000 1.060 5 T HN 0.719 8.950 8.240 0.152 0.100 0.513 6 Q N 6.056 125.946 119.800 0.149 0.000 2.288 6 Q HA 0.238 nan 4.340 nan 0.000 0.254 6 Q C -1.140 174.955 176.000 0.158 0.000 0.932 6 Q CA -0.141 55.767 55.803 0.175 0.000 0.902 6 Q CB 1.058 29.888 28.738 0.152 0.000 1.203 6 Q HN -0.096 8.249 8.270 0.124 0.000 0.415 7 S N 5.706 121.515 115.700 0.181 0.000 2.540 7 S HA 0.601 nan 4.470 nan 0.000 0.275 7 S C -2.579 172.097 174.600 0.127 0.000 1.123 7 S CA -2.079 56.199 58.200 0.130 0.000 0.907 7 S CB 1.583 64.853 63.200 0.115 0.000 1.081 7 S HN 0.518 8.966 8.310 0.230 0.000 0.476 8 P HA 0.392 nan 4.420 nan 0.000 0.342 8 P C -0.212 177.126 177.300 0.064 0.000 1.369 8 P CA -0.232 62.907 63.100 0.065 0.000 0.800 8 P CB 1.497 33.226 31.700 0.049 0.000 1.884 9 S N -3.164 112.563 115.700 0.044 0.000 2.506 9 S HA 0.153 nan 4.470 nan 0.000 0.219 9 S C -0.621 173.996 174.600 0.029 0.000 1.031 9 S CA 1.857 60.077 58.200 0.033 0.000 0.911 9 S CB 0.720 63.932 63.200 0.020 0.000 0.812 9 S HN 0.396 8.728 8.310 0.036 0.000 0.497 10 S N -1.787 113.935 115.700 0.036 0.000 2.547 10 S HA 0.552 nan 4.470 nan 0.000 0.270 10 S C -1.914 172.718 174.600 0.053 0.000 1.150 10 S CA -0.191 58.035 58.200 0.044 0.000 0.850 10 S CB 2.888 66.105 63.200 0.027 0.000 1.118 10 S HN -0.787 7.546 8.310 0.037 0.000 0.461 11 L N 0.302 121.566 121.223 0.068 0.000 2.465 11 L HA 0.506 nan 4.340 nan 0.000 0.257 11 L C -2.281 174.635 176.870 0.076 0.000 0.988 11 L CA -0.482 54.396 54.840 0.064 0.000 0.827 11 L CB 4.914 47.005 42.059 0.053 0.000 1.397 11 L HN 0.648 8.926 8.230 0.079 0.000 0.410 12 S N 0.328 116.072 115.700 0.073 0.000 2.536 12 S HA 0.905 nan 4.470 nan 0.000 0.287 12 S C -1.767 172.865 174.600 0.055 0.000 1.101 12 S CA -1.489 56.762 58.200 0.084 0.000 0.950 12 S CB 2.091 65.372 63.200 0.134 0.000 1.056 12 S HN 0.081 8.430 8.310 0.064 0.000 0.481 13 A N 3.646 126.486 122.820 0.033 0.000 2.601 13 A HA 0.351 nan 4.320 nan 0.000 0.291 13 A C -1.616 175.963 177.584 -0.009 0.000 1.075 13 A CA -0.177 51.867 52.037 0.011 0.000 0.671 13 A CB 2.825 21.824 19.000 -0.003 0.000 1.277 13 A HN 0.052 8.221 8.150 0.031 0.000 0.417 14 S N 0.121 115.811 115.700 -0.017 0.000 2.614 14 S HA 0.130 nan 4.470 nan 0.000 0.265 14 S C 0.004 174.583 174.600 -0.035 0.000 1.303 14 S CA -0.523 57.659 58.200 -0.030 0.000 1.000 14 S CB 0.462 63.647 63.200 -0.026 0.000 0.935 14 S HN 0.207 8.510 8.310 -0.012 0.000 0.551 15 L N -0.001 121.198 121.223 -0.039 0.000 2.499 15 L HA -0.411 nan 4.340 nan 0.000 0.281 15 L C 1.585 178.430 176.870 -0.040 0.000 1.234 15 L CA 2.109 56.926 54.840 -0.038 0.000 0.839 15 L CB -1.052 40.986 42.059 -0.036 0.000 1.104 15 L HN 0.434 8.639 8.230 -0.042 0.000 0.500 16 G N 1.997 110.769 108.800 -0.047 0.000 2.284 16 G HA2 -0.516 nan 3.960 nan 0.000 0.261 16 G HA3 -0.516 nan 3.960 nan 0.000 0.261 16 G C -0.285 174.579 174.900 -0.060 0.000 0.997 16 G CA 0.418 45.487 45.100 -0.051 0.000 0.621 16 G HN 0.338 8.635 8.290 -0.049 -0.036 0.534 17 D N 1.659 122.025 120.400 -0.057 0.000 2.362 17 D HA -0.030 nan 4.640 nan 0.000 0.238 17 D C -0.738 175.511 176.300 -0.084 0.000 1.212 17 D CA 2.006 55.970 54.000 -0.059 0.000 0.902 17 D CB 0.662 41.434 40.800 -0.047 0.000 1.180 17 D HN -0.575 7.659 8.370 -0.050 0.106 0.445 18 T N 0.881 115.385 114.554 -0.083 0.000 2.779 18 T HA 0.547 nan 4.350 nan 0.000 0.280 18 T C -0.969 173.670 174.700 -0.101 0.000 0.987 18 T CA -0.811 61.224 62.100 -0.109 0.000 0.966 18 T CB 0.808 69.619 68.868 -0.095 0.000 0.933 18 T HN -0.054 8.146 8.240 -0.067 0.000 0.442 19 I N 5.683 126.175 120.570 -0.130 0.000 2.730 19 I HA 0.471 nan 4.170 nan 0.000 0.298 19 I C -2.377 173.655 176.117 -0.142 0.000 1.089 19 I CA -1.448 59.785 61.300 -0.112 0.000 1.041 19 I CB 4.047 41.990 38.000 -0.095 0.000 1.235 19 I HN 0.727 8.835 8.210 -0.170 0.000 0.423 20 T N 3.856 118.347 114.554 -0.105 0.000 2.791 20 T HA 0.461 nan 4.350 nan 0.000 0.288 20 T C -0.452 174.203 174.700 -0.074 0.000 0.999 20 T CA -1.617 60.416 62.100 -0.113 0.000 0.952 20 T CB 0.395 69.216 68.868 -0.078 0.000 0.938 20 T HN 0.085 8.282 8.240 -0.072 0.000 0.444 21 I N 5.651 126.153 120.570 -0.114 0.000 2.498 21 I HA 0.592 nan 4.170 nan 0.000 0.301 21 I C -0.699 175.473 176.117 0.091 0.000 0.984 21 I CA -1.168 60.128 61.300 -0.005 0.000 1.204 21 I CB 2.106 40.088 38.000 -0.030 0.000 1.362 21 I HN 0.479 8.559 8.210 -0.217 0.000 0.471 22 T N 2.294 116.990 114.554 0.237 0.000 2.896 22 T HA 0.701 nan 4.350 nan 0.000 0.297 22 T C -2.125 172.809 174.700 0.390 0.000 1.108 22 T CA -1.881 60.410 62.100 0.319 0.000 1.004 22 T CB 3.211 72.225 68.868 0.244 0.000 1.159 22 T HN 0.384 8.758 8.240 0.223 0.000 0.499 23 c N 1.610 120.396 118.600 0.311 0.000 2.797 23 c HA 0.648 nan 4.570 nan 0.000 0.306 23 c C -1.894 172.203 174.090 0.011 0.000 1.207 23 c CA -0.633 55.820 56.329 0.206 0.000 1.507 23 c CB 3.518 46.051 42.510 0.040 0.000 2.028 23 c HN 0.701 9.085 8.230 0.256 0.000 0.475 24 H N 0.817 119.984 119.070 0.162 0.000 2.895 24 H HA 0.693 nan 4.556 nan 0.000 0.373 24 H C -2.007 173.397 175.328 0.126 0.000 1.174 24 H CA -0.954 55.184 56.048 0.150 0.000 1.144 24 H CB 4.509 34.328 29.762 0.095 0.000 1.793 24 H HN -0.277 8.146 8.280 0.271 0.020 0.551 25 A N 0.532 123.489 122.820 0.228 0.000 2.401 25 A HA 0.651 nan 4.320 nan 0.000 0.310 25 A C -1.514 176.148 177.584 0.131 0.000 1.075 25 A CA -1.896 50.234 52.037 0.156 0.000 0.746 25 A CB 2.289 21.378 19.000 0.148 0.000 1.277 25 A HN -0.019 8.186 8.150 0.228 0.082 0.425 26 S N 3.357 119.115 115.700 0.095 0.000 2.380 26 S HA -0.363 nan 4.470 nan 0.000 0.217 26 S C 0.440 175.084 174.600 0.073 0.000 1.036 26 S CA 2.177 60.422 58.200 0.075 0.000 1.050 26 S CB 0.387 63.621 63.200 0.058 0.000 1.016 26 S HN -0.041 8.320 8.310 0.085 0.000 0.419 27 Q N 0.230 120.070 119.800 0.068 0.000 2.256 27 Q HA 0.098 nan 4.340 nan 0.000 0.232 27 Q C -1.585 174.467 176.000 0.085 0.000 0.965 27 Q CA -0.504 55.339 55.803 0.066 0.000 0.908 27 Q CB 1.192 29.963 28.738 0.057 0.000 1.209 27 Q HN -0.275 8.033 8.270 0.063 0.000 0.489 28 N N 0.122 118.872 118.700 0.084 0.000 2.492 28 N HA -0.102 nan 4.740 nan 0.000 0.262 28 N C -0.660 174.931 175.510 0.134 0.000 1.202 28 N CA 0.764 53.876 53.050 0.102 0.000 0.926 28 N CB 0.377 38.911 38.487 0.079 0.000 1.078 28 N HN -0.122 8.300 8.380 0.070 0.000 0.454 29 I N -0.367 120.313 120.570 0.182 0.000 3.966 29 I HA 0.389 nan 4.170 nan 0.000 0.324 29 I C -0.103 176.154 176.117 0.232 0.000 1.517 29 I CA -0.888 60.543 61.300 0.218 0.000 1.117 29 I CB 0.371 38.454 38.000 0.139 0.000 1.190 29 I HN 0.416 8.752 8.210 0.209 0.000 0.466 30 N N 0.525 119.319 118.700 0.157 0.000 3.348 30 N HA -0.553 nan 4.740 nan 0.000 0.192 30 N C 0.003 175.451 175.510 -0.104 0.000 0.298 30 N CA 3.329 56.379 53.050 -0.001 0.000 2.113 30 N CB -1.471 37.008 38.487 -0.013 0.000 1.347 30 N HN 0.628 9.398 8.380 0.156 -0.296 0.389 31 V N -1.191 118.401 119.914 -0.537 0.000 3.699 31 V HA 0.267 nan 4.120 nan 0.000 0.323 31 V C -1.324 174.384 176.094 -0.644 0.000 1.574 31 V CA -0.044 61.992 62.300 -0.439 0.000 1.240 31 V CB 0.690 32.196 31.823 -0.528 0.000 1.014 31 V HN -0.336 7.201 8.190 -1.067 0.013 0.469 32 W N 2.605 123.869 121.300 -0.060 0.000 1.564 32 W HA 0.112 nan 4.660 nan 0.000 0.480 32 W C -1.836 174.487 176.519 -0.327 0.000 0.699 32 W CA -1.433 55.823 57.345 -0.148 0.000 1.985 32 W CB -1.540 27.849 29.460 -0.118 0.000 1.738 32 W HN 0.188 8.014 8.180 -0.591 0.000 0.218 33 L N 2.095 123.145 121.223 -0.288 0.000 2.436 33 L HA 0.549 nan 4.340 nan 0.000 0.268 33 L C -2.227 174.441 176.870 -0.337 0.000 0.974 33 L CA -0.895 53.633 54.840 -0.520 0.000 0.826 33 L CB 3.622 45.024 42.059 -1.095 0.000 1.291 33 L HN -0.212 7.848 8.230 -0.220 0.038 0.406 34 S N 4.990 120.449 115.700 -0.402 0.000 2.718 34 S HA 0.690 nan 4.470 nan 0.000 0.300 34 S C -1.561 172.696 174.600 -0.572 0.000 1.117 34 S CA -0.947 57.042 58.200 -0.353 0.000 1.002 34 S CB 2.068 65.053 63.200 -0.358 0.000 1.092 34 S HN 0.549 8.595 8.310 -0.440 0.000 0.542 35 W N -1.453 119.597 121.300 -0.418 0.000 2.968 35 W HA 0.377 nan 4.660 nan 0.000 0.337 35 W C -1.803 174.525 176.519 -0.320 0.000 1.060 35 W CA -0.486 56.742 57.345 -0.195 0.000 1.240 35 W CB 3.087 32.528 29.460 -0.032 0.000 1.370 35 W HN 0.502 8.493 8.180 -0.315 0.000 0.459 36 Y N 1.447 122.007 120.300 0.432 0.000 2.487 36 Y HA 0.577 nan 4.550 nan 0.000 0.337 36 Y C -1.573 174.556 175.900 0.381 0.000 1.076 36 Y CA -1.806 56.487 58.100 0.323 0.000 1.115 36 Y CB 3.515 42.113 38.460 0.230 0.000 1.235 36 Y HN 0.853 9.449 8.280 0.527 0.000 0.468 37 Q N 0.704 120.720 119.800 0.360 0.000 2.310 37 Q HA 0.484 nan 4.340 nan 0.000 0.270 37 Q C -2.185 173.855 176.000 0.067 0.000 1.025 37 Q CA -1.505 54.361 55.803 0.104 0.000 0.772 37 Q CB 3.486 32.278 28.738 0.089 0.000 1.253 37 Q HN 0.441 8.911 8.270 0.333 0.000 0.450 38 Q N 8.128 127.939 119.800 0.017 0.000 2.454 38 Q HA 0.296 nan 4.340 nan 0.000 0.255 38 Q C -1.709 174.282 176.000 -0.014 0.000 1.034 38 Q CA -1.562 54.269 55.803 0.047 0.000 0.736 38 Q CB 2.307 31.139 28.738 0.157 0.000 1.210 38 Q HN 0.641 8.865 8.270 -0.075 0.000 0.500 39 K N 7.747 128.136 120.400 -0.019 0.000 2.339 39 K HA 0.100 nan 4.320 nan 0.000 0.286 39 K C -2.302 174.298 176.600 -0.000 0.000 1.050 39 K CA -1.900 54.377 56.287 -0.017 0.000 0.956 39 K CB -0.360 32.140 32.500 -0.001 0.000 0.990 39 K HN 0.387 8.633 8.250 -0.006 0.000 0.475 40 P HA -0.322 nan 4.420 nan 0.000 0.247 40 P C 0.197 177.502 177.300 0.009 0.000 1.115 40 P CA 1.296 64.403 63.100 0.012 0.000 0.799 40 P CB 0.059 31.768 31.700 0.015 0.000 0.721 41 G N 4.297 113.102 108.800 0.008 0.000 3.642 41 G HA2 -0.253 nan 3.960 nan 0.000 0.205 41 G HA3 -0.253 nan 3.960 nan 0.000 0.205 41 G C -0.294 174.604 174.900 -0.003 0.000 1.526 41 G CA -0.264 44.837 45.100 0.002 0.000 1.097 41 G HN 0.280 8.577 8.290 0.011 0.000 0.596 42 N N 3.053 121.752 118.700 -0.002 0.000 2.267 42 N HA -0.013 nan 4.740 nan 0.000 0.226 42 N C 0.493 175.997 175.510 -0.010 0.000 1.314 42 N CA -0.030 53.017 53.050 -0.004 0.000 0.887 42 N CB 0.494 38.982 38.487 0.002 0.000 1.120 42 N HN -0.274 8.055 8.380 0.001 0.052 0.440 43 I N -3.321 117.240 120.570 -0.015 0.000 2.886 43 I HA 0.287 nan 4.170 nan 0.000 0.299 43 I C -1.952 174.153 176.117 -0.018 0.000 1.044 43 I CA -2.570 58.711 61.300 -0.031 0.000 1.310 43 I CB 0.207 38.185 38.000 -0.036 0.000 1.441 43 I HN 0.025 8.229 8.210 -0.011 0.000 0.578 44 P HA 0.066 nan 4.420 nan 0.000 0.279 44 P C -1.781 175.550 177.300 0.052 0.000 1.239 44 P CA -0.547 62.556 63.100 0.004 0.000 0.789 44 P CB 0.767 32.411 31.700 -0.092 0.000 0.933 45 K N 1.576 122.049 120.400 0.121 0.000 2.259 45 K HA 0.351 nan 4.320 nan 0.000 0.249 45 K C -0.932 175.796 176.600 0.213 0.000 0.942 45 K CA -2.696 53.665 56.287 0.123 0.000 0.816 45 K CB 2.746 35.293 32.500 0.078 0.000 1.155 45 K HN 0.153 8.482 8.250 0.132 0.000 0.428 46 L N 2.262 123.561 121.223 0.127 0.000 2.410 46 L HA 0.039 nan 4.340 nan 0.000 0.273 46 L C -0.844 175.976 176.870 -0.083 0.000 1.144 46 L CA 0.756 55.573 54.840 -0.039 0.000 0.863 46 L CB 0.341 42.187 42.059 -0.355 0.000 1.140 46 L HN 0.450 8.710 8.230 0.051 0.000 0.463 47 L N 5.574 126.756 121.223 -0.067 0.000 2.433 47 L HA 0.285 nan 4.340 nan 0.000 0.200 47 L C -0.905 176.016 176.870 0.084 0.000 1.059 47 L CA 0.781 55.618 54.840 -0.005 0.000 0.835 47 L CB 3.294 45.359 42.059 0.011 0.000 1.076 47 L HN 0.645 8.778 8.230 -0.163 0.000 0.481 48 I N -5.490 115.150 120.570 0.117 0.000 2.752 48 I HA 0.304 nan 4.170 nan 0.000 0.295 48 I C -2.645 173.634 176.117 0.269 0.000 1.219 48 I CA -0.910 60.536 61.300 0.243 0.000 1.030 48 I CB 3.973 42.105 38.000 0.219 0.000 1.259 48 I HN -0.621 7.605 8.210 0.027 0.000 0.423 49 Y N 2.304 122.623 120.300 0.030 0.000 2.662 49 Y HA 0.411 nan 4.550 nan 0.000 0.335 49 Y C -1.380 174.543 175.900 0.039 0.000 1.066 49 Y CA -4.299 53.805 58.100 0.007 0.000 1.116 49 Y CB 1.872 40.343 38.460 0.019 0.000 1.308 49 Y HN 0.894 9.328 8.280 0.429 0.104 0.502 50 K N -0.402 120.018 120.400 0.034 0.000 3.730 50 K HA -0.583 nan 4.320 nan 0.000 0.276 50 K C 0.400 176.913 176.600 -0.145 0.000 0.904 50 K CA 0.672 56.878 56.287 -0.135 0.000 0.741 50 K CB -1.535 30.829 32.500 -0.228 0.000 1.542 50 K HN 0.757 9.124 8.250 0.194 0.000 0.446 51 A N 0.779 123.574 122.820 -0.042 0.000 1.706 51 A HA -0.469 nan 4.320 nan 0.000 0.225 51 A C -0.335 177.319 177.584 0.116 0.000 0.433 51 A CA 2.762 54.870 52.037 0.117 0.000 1.097 51 A CB -1.436 17.682 19.000 0.198 0.000 1.458 51 A HN 0.237 8.349 8.150 -0.062 0.000 0.713 52 S N -3.766 111.926 115.700 -0.012 0.000 2.524 52 S HA -0.020 nan 4.470 nan 0.000 0.222 52 S C 0.500 175.048 174.600 -0.086 0.000 1.040 52 S CA 0.445 58.626 58.200 -0.033 0.000 0.915 52 S CB 2.035 65.206 63.200 -0.049 0.000 0.831 52 S HN 0.159 8.378 8.310 -0.071 0.048 0.492 53 N N 4.313 122.881 118.700 -0.220 0.000 2.417 53 N HA -0.210 nan 4.740 nan 0.000 0.272 53 N C -1.385 174.050 175.510 -0.126 0.000 1.304 53 N CA 1.327 54.155 53.050 -0.371 0.000 0.906 53 N CB 0.232 38.087 38.487 -1.054 0.000 1.135 53 N HN -0.493 7.736 8.380 -0.253 0.000 0.483 54 L N 5.126 126.368 121.223 0.031 0.000 2.397 54 L HA 0.176 nan 4.340 nan 0.000 0.271 54 L C 0.142 177.214 176.870 0.337 0.000 1.148 54 L CA 0.450 55.385 54.840 0.158 0.000 0.825 54 L CB 0.472 42.588 42.059 0.095 0.000 1.117 54 L HN 0.015 8.239 8.230 -0.010 0.000 0.456 55 H N 5.738 124.937 119.070 0.216 0.000 2.509 55 H HA 0.172 nan 4.556 nan 0.000 0.359 55 H C -0.411 174.960 175.328 0.072 0.000 1.253 55 H CA -0.201 55.943 56.048 0.159 0.000 1.373 55 H CB 1.774 31.559 29.762 0.039 0.000 1.555 55 H HN 0.231 8.700 8.280 0.314 0.000 0.586 56 T N 3.154 117.381 114.554 -0.545 0.000 2.908 56 T HA -0.200 nan 4.350 nan 0.000 0.325 56 T C 1.547 176.167 174.700 -0.132 0.000 1.092 56 T CA 1.117 63.026 62.100 -0.319 0.000 1.125 56 T CB -0.070 68.550 68.868 -0.413 0.000 1.016 56 T HN 0.237 7.707 8.240 -1.284 0.000 0.550 57 G N 4.327 113.090 108.800 -0.062 0.000 4.039 57 G HA2 -0.383 nan 3.960 nan 0.000 0.220 57 G HA3 -0.383 nan 3.960 nan 0.000 0.220 57 G C -0.436 174.464 174.900 -0.001 0.000 1.391 57 G CA 0.659 45.748 45.100 -0.018 0.000 0.920 57 G HN 0.115 8.369 8.290 -0.060 0.000 0.599 58 V N 3.979 123.883 119.914 -0.016 0.000 2.864 58 V HA -0.154 nan 4.120 nan 0.000 0.275 58 V C -0.614 175.522 176.094 0.069 0.000 0.972 58 V CA -0.068 62.202 62.300 -0.049 0.000 1.176 58 V CB -1.013 30.771 31.823 -0.065 0.000 0.838 58 V HN -0.326 7.784 8.190 -0.006 0.076 0.454 59 P HA 0.056 nan 4.420 nan 0.000 0.266 59 P C 0.587 178.014 177.300 0.212 0.000 1.195 59 P CA 0.172 63.374 63.100 0.170 0.000 0.768 59 P CB 0.659 32.478 31.700 0.198 0.000 0.838 60 S N 4.640 120.410 115.700 0.117 0.000 2.421 60 S HA -0.515 nan 4.470 nan 0.000 0.239 60 S C 1.585 176.231 174.600 0.077 0.000 1.054 60 S CA 3.161 61.411 58.200 0.084 0.000 1.035 60 S CB -0.123 63.100 63.200 0.039 0.000 0.840 60 S HN 0.530 8.891 8.310 0.085 0.000 0.475 61 R N -1.973 118.562 120.500 0.058 0.000 2.355 61 R HA -0.212 nan 4.340 nan 0.000 0.219 61 R C -0.014 176.162 176.300 -0.208 0.000 1.107 61 R CA 1.262 57.312 56.100 -0.083 0.000 1.021 61 R CB -0.623 29.587 30.300 -0.151 0.000 0.852 61 R HN -0.092 8.186 8.270 0.087 0.044 0.475 62 F N 0.445 120.360 119.950 -0.058 0.000 2.420 62 F HA 0.288 nan 4.527 nan 0.000 0.342 62 F C -1.083 174.649 175.800 -0.112 0.000 1.113 62 F CA -0.249 57.692 58.000 -0.098 0.000 1.059 62 F CB 1.433 40.395 39.000 -0.063 0.000 1.128 62 F HN -0.594 7.816 8.300 0.319 0.081 0.475 63 S N 4.203 119.888 115.700 -0.025 0.000 2.736 63 S HA 0.257 nan 4.470 nan 0.000 0.285 63 S C -1.516 172.991 174.600 -0.154 0.000 1.163 63 S CA -0.591 57.567 58.200 -0.070 0.000 1.025 63 S CB 2.649 65.798 63.200 -0.085 0.000 1.030 63 S HN 0.787 8.935 8.310 -0.105 0.098 0.486 64 G N 2.445 111.170 108.800 -0.125 0.000 2.437 64 G HA2 0.543 nan 3.960 nan 0.000 0.319 64 G HA3 0.543 nan 3.960 nan 0.000 0.319 64 G C -1.836 173.039 174.900 -0.041 0.000 1.158 64 G CA -1.343 43.667 45.100 -0.151 0.000 0.899 64 G HN 0.215 8.466 8.290 -0.065 0.000 0.502 65 S N -0.508 115.213 115.700 0.036 0.000 2.655 65 S HA 0.189 nan 4.470 nan 0.000 0.266 65 S C -1.684 172.968 174.600 0.086 0.000 1.149 65 S CA -0.370 57.850 58.200 0.034 0.000 0.818 65 S CB 0.534 63.713 63.200 -0.035 0.000 1.130 65 S HN 0.321 8.687 8.310 0.095 0.000 0.476 66 G N 0.307 109.079 108.800 -0.047 0.000 2.462 66 G HA2 -0.145 nan 3.960 nan 0.000 0.685 66 G HA3 -0.145 nan 3.960 nan 0.000 0.685 66 G C -2.498 172.181 174.900 -0.368 0.000 1.295 66 G CA -0.401 44.542 45.100 -0.262 0.000 0.941 66 G HN -0.028 8.227 8.290 -0.059 0.000 0.554 67 S N -0.553 114.708 115.700 -0.733 0.000 2.606 67 S HA 0.199 nan 4.470 nan 0.000 0.290 67 S C -0.043 174.261 174.600 -0.494 0.000 1.103 67 S CA -0.527 57.371 58.200 -0.503 0.000 0.870 67 S CB 2.344 65.413 63.200 -0.218 0.000 1.077 67 S HN -0.177 7.604 8.310 -0.881 0.000 0.448 68 G N 4.050 112.719 108.800 -0.218 0.000 5.259 68 G HA2 -0.430 nan 3.960 nan 0.000 0.288 68 G HA3 -0.430 nan 3.960 nan 0.000 0.288 68 G C -0.769 174.137 174.900 0.011 0.000 1.534 68 G CA 1.859 46.911 45.100 -0.079 0.000 1.031 68 G HN 0.740 8.907 8.290 -0.024 0.108 0.724 69 T N 0.331 114.808 114.554 -0.128 0.000 2.992 69 T HA 0.300 nan 4.350 nan 0.000 0.255 69 T C -0.091 174.567 174.700 -0.070 0.000 0.938 69 T CA 0.127 62.251 62.100 0.041 0.000 0.895 69 T CB 2.318 71.227 68.868 0.069 0.000 1.221 69 T HN -0.325 7.759 8.240 -0.261 0.000 0.512 70 G N 1.845 110.384 108.800 -0.435 0.000 2.470 70 G HA2 0.643 nan 3.960 nan 0.000 0.320 70 G HA3 0.643 nan 3.960 nan 0.000 0.320 70 G C -3.227 171.222 174.900 -0.752 0.000 1.245 70 G CA -0.560 44.200 45.100 -0.568 0.000 0.935 70 G HN -0.728 7.256 8.290 -0.509 0.000 0.476 71 F N 1.657 121.518 119.950 -0.148 0.000 2.603 71 F HA 0.819 nan 4.527 nan 0.000 0.317 71 F C -1.502 174.407 175.800 0.182 0.000 1.066 71 F CA -1.923 56.114 58.000 0.062 0.000 0.941 71 F CB 4.622 43.722 39.000 0.167 0.000 1.291 71 F HN 0.532 8.854 8.300 0.036 0.000 0.472 72 T N -2.062 112.693 114.554 0.335 0.000 2.916 72 T HA 0.719 nan 4.350 nan 0.000 0.305 72 T C -2.650 171.908 174.700 -0.235 0.000 1.119 72 T CA -1.423 60.748 62.100 0.119 0.000 1.008 72 T CB 2.998 71.865 68.868 -0.002 0.000 1.129 72 T HN 0.706 9.019 8.240 0.298 0.105 0.480 73 L N 1.224 122.027 121.223 -0.700 0.000 2.334 73 L HA 0.895 nan 4.340 nan 0.000 0.276 73 L C -2.369 174.185 176.870 -0.526 0.000 1.014 73 L CA -1.790 52.448 54.840 -1.004 0.000 0.815 73 L CB 3.264 44.270 42.059 -1.754 0.000 1.268 73 L HN 0.388 8.297 8.230 -0.535 0.000 0.428 74 T N 6.280 120.595 114.554 -0.399 0.000 2.991 74 T HA 0.575 nan 4.350 nan 0.000 0.303 74 T C -1.625 172.882 174.700 -0.321 0.000 1.015 74 T CA -0.962 60.958 62.100 -0.299 0.000 1.007 74 T CB 1.650 70.394 68.868 -0.208 0.000 1.034 74 T HN 0.546 8.460 8.240 -0.379 0.099 0.446 75 I N 8.827 129.174 120.570 -0.372 0.000 2.377 75 I HA 0.629 nan 4.170 nan 0.000 0.293 75 I C -1.509 174.403 176.117 -0.340 0.000 0.987 75 I CA -1.567 59.430 61.300 -0.505 0.000 1.185 75 I CB 2.166 39.789 38.000 -0.629 0.000 1.341 75 I HN 0.451 8.466 8.210 -0.326 0.000 0.455 76 S N 6.165 121.672 115.700 -0.321 0.000 2.593 76 S HA 0.511 nan 4.470 nan 0.000 0.297 76 S C -0.673 173.812 174.600 -0.191 0.000 1.112 76 S CA -1.513 56.565 58.200 -0.204 0.000 1.043 76 S CB 1.531 64.640 63.200 -0.153 0.000 1.054 76 S HN 0.486 8.451 8.310 -0.400 0.104 0.516 77 S N 1.331 116.954 115.700 -0.129 0.000 3.336 77 S HA -0.418 nan 4.470 nan 0.000 0.362 77 S C -0.131 174.405 174.600 -0.108 0.000 0.941 77 S CA 0.730 58.870 58.200 -0.099 0.000 1.297 77 S CB -1.099 62.057 63.200 -0.074 0.000 0.915 77 S HN 0.234 8.477 8.310 -0.112 0.000 0.527 78 L N 1.075 122.230 121.223 -0.114 0.000 2.806 78 L HA -0.345 nan 4.340 nan 0.000 0.282 78 L C 0.065 176.904 176.870 -0.051 0.000 1.166 78 L CA 1.172 55.954 54.840 -0.096 0.000 0.969 78 L CB -0.493 41.525 42.059 -0.068 0.000 1.304 78 L HN -0.574 7.588 8.230 -0.113 0.000 0.474 79 Q N 5.963 125.744 119.800 -0.032 0.000 2.290 79 Q HA 0.219 nan 4.340 nan 0.000 0.259 79 Q C -1.429 174.592 176.000 0.035 0.000 0.941 79 Q CA -3.195 52.612 55.803 0.007 0.000 0.912 79 Q CB -0.473 28.283 28.738 0.029 0.000 1.244 79 Q HN -0.168 8.349 8.270 -0.053 -0.279 0.441 80 P HA -0.375 nan 4.420 nan 0.000 0.230 80 P C 0.592 177.923 177.300 0.051 0.000 1.150 80 P CA 2.860 65.974 63.100 0.024 0.000 0.933 80 P CB 0.033 31.739 31.700 0.010 0.000 0.785 81 E N -6.180 114.062 120.200 0.071 0.000 2.352 81 E HA -0.090 nan 4.350 nan 0.000 0.197 81 E C 0.438 177.136 176.600 0.162 0.000 1.224 81 E CA 0.659 57.116 56.400 0.094 0.000 1.118 81 E CB -2.368 27.384 29.700 0.088 0.000 1.198 81 E HN 0.692 9.061 8.360 0.063 0.029 0.454 82 D N -0.681 119.827 120.400 0.180 0.000 2.455 82 D HA 0.061 nan 4.640 nan 0.000 0.228 82 D C -0.128 176.319 176.300 0.245 0.000 1.070 82 D CA 0.554 54.738 54.000 0.308 0.000 0.881 82 D CB 1.013 41.967 40.800 0.255 0.000 1.087 82 D HN -0.290 8.029 8.370 0.127 0.127 0.498 83 I N 1.595 122.246 120.570 0.135 0.000 2.907 83 I HA -0.301 nan 4.170 nan 0.000 0.285 83 I C -0.774 175.357 176.117 0.024 0.000 1.189 83 I CA 0.496 61.847 61.300 0.086 0.000 1.376 83 I CB -2.256 35.770 38.000 0.044 0.000 1.420 83 I HN -0.512 7.763 8.210 0.108 0.000 0.544 84 A N 7.150 129.942 122.820 -0.046 0.000 2.809 84 A HA 0.281 nan 4.320 nan 0.000 0.310 84 A C -2.331 175.097 177.584 -0.259 0.000 1.138 84 A CA -0.394 51.538 52.037 -0.174 0.000 0.610 84 A CB 2.228 21.050 19.000 -0.295 0.000 1.432 84 A HN -0.626 7.533 8.150 0.015 0.000 0.597 85 T N 0.385 114.756 114.554 -0.306 0.000 2.841 85 T HA 0.828 nan 4.350 nan 0.000 0.283 85 T C -1.227 173.230 174.700 -0.404 0.000 1.000 85 T CA -0.500 61.432 62.100 -0.280 0.000 0.977 85 T CB 1.285 70.040 68.868 -0.188 0.000 0.979 85 T HN -0.103 7.888 8.240 -0.229 0.111 0.446 86 Y N 3.618 123.879 120.300 -0.066 0.000 2.409 86 Y HA 0.552 nan 4.550 nan 0.000 0.339 86 Y C -1.196 174.696 175.900 -0.012 0.000 1.033 86 Y CA -2.080 56.109 58.100 0.148 0.000 1.094 86 Y CB 3.082 41.707 38.460 0.275 0.000 1.210 86 Y HN 0.899 9.098 8.280 0.037 0.103 0.456 87 Y N -1.542 119.036 120.300 0.462 0.000 2.492 87 Y HA 0.513 nan 4.550 nan 0.000 0.346 87 Y C -1.501 174.514 175.900 0.191 0.000 0.997 87 Y CA -1.440 56.854 58.100 0.323 0.000 1.025 87 Y CB 3.796 42.453 38.460 0.328 0.000 1.263 87 Y HN 0.023 8.792 8.280 0.816 0.000 0.454 88 c N -0.075 118.524 118.600 -0.002 0.000 2.401 88 c HA 0.909 nan 4.570 nan 0.000 0.356 88 c C -2.036 171.895 174.090 -0.266 0.000 1.192 88 c CA -3.782 52.191 56.329 -0.593 0.000 2.028 88 c CB 3.031 44.840 42.510 -1.168 0.000 2.344 88 c HN 0.938 9.212 8.230 0.074 0.000 0.525 89 Q N -1.491 118.057 119.800 -0.421 0.000 2.281 89 Q HA 0.371 nan 4.340 nan 0.000 0.263 89 Q C -1.594 174.155 176.000 -0.418 0.000 0.989 89 Q CA -0.867 54.675 55.803 -0.434 0.000 0.852 89 Q CB 2.960 31.275 28.738 -0.705 0.000 1.337 89 Q HN -0.011 7.903 8.270 -0.593 0.000 0.418 90 Q N 4.427 124.016 119.800 -0.352 0.000 2.354 90 Q HA 0.282 nan 4.340 nan 0.000 0.244 90 Q C 0.137 175.995 176.000 -0.236 0.000 0.969 90 Q CA -1.027 54.615 55.803 -0.268 0.000 0.885 90 Q CB 0.536 29.168 28.738 -0.177 0.000 1.241 90 Q HN 0.008 8.086 8.270 -0.319 0.000 0.461 91 G N -0.664 108.061 108.800 -0.125 0.000 4.424 91 G HA2 0.145 nan 3.960 nan 0.000 0.287 91 G HA3 0.145 nan 3.960 nan 0.000 0.287 91 G C -0.587 174.201 174.900 -0.186 0.000 1.023 91 G CA 0.517 45.513 45.100 -0.173 0.000 0.790 91 G HN 0.291 8.570 8.290 -0.020 0.000 0.468 92 Q N 0.959 120.714 119.800 -0.075 0.000 2.062 92 Q HA 0.025 nan 4.340 nan 0.000 0.196 92 Q C -0.122 175.779 176.000 -0.163 0.000 0.967 92 Q CA 1.748 57.505 55.803 -0.077 0.000 0.832 92 Q CB 1.156 29.976 28.738 0.137 0.000 0.899 92 Q HN 0.170 8.663 8.270 -0.044 -0.249 0.442 93 S N -4.131 111.481 115.700 -0.148 0.000 2.671 93 S HA 0.204 nan 4.470 nan 0.000 0.277 93 S C -2.163 172.325 174.600 -0.186 0.000 1.165 93 S CA -0.760 57.372 58.200 -0.114 0.000 0.822 93 S CB 1.157 64.353 63.200 -0.008 0.000 1.150 93 S HN -0.731 7.738 8.310 -0.143 -0.245 0.479 94 Y N 0.238 120.510 120.300 -0.047 0.000 2.310 94 Y HA 0.190 nan 4.550 nan 0.000 0.326 94 Y C -1.096 174.791 175.900 -0.020 0.000 1.151 94 Y CA -2.381 55.696 58.100 -0.037 0.000 1.195 94 Y CB 0.429 38.867 38.460 -0.036 0.000 1.210 94 Y HN -0.080 8.325 8.280 0.209 0.000 0.483 95 P HA 0.201 nan 4.420 nan 0.000 0.276 95 P C -2.208 175.062 177.300 -0.050 0.000 1.252 95 P CA -0.789 62.389 63.100 0.130 0.000 0.802 95 P CB 1.317 33.086 31.700 0.115 0.000 1.035 96 L N -0.554 120.599 121.223 -0.117 0.000 2.361 96 L HA -0.015 nan 4.340 nan 0.000 0.278 96 L C 0.000 176.803 176.870 -0.111 0.000 1.113 96 L CA 0.253 54.960 54.840 -0.221 0.000 0.849 96 L CB 0.229 42.130 42.059 -0.264 0.000 1.155 96 L HN 0.063 8.276 8.230 -0.029 0.000 0.452 97 T N -0.608 113.847 114.554 -0.165 0.000 2.908 97 T HA 0.310 nan 4.350 nan 0.000 0.290 97 T C -1.410 173.212 174.700 -0.130 0.000 1.034 97 T CA -1.971 60.123 62.100 -0.010 0.000 1.010 97 T CB 2.488 71.366 68.868 0.017 0.000 1.068 97 T HN -0.156 7.949 8.240 -0.224 0.000 0.481 98 F N 0.052 119.987 119.950 -0.025 0.000 2.518 98 F HA 0.584 nan 4.527 nan 0.000 0.338 98 F C 0.742 176.561 175.800 0.032 0.000 1.065 98 F CA -2.284 55.717 58.000 0.002 0.000 1.012 98 F CB 2.589 41.594 39.000 0.008 0.000 1.297 98 F HN 0.161 8.784 8.300 0.538 0.000 0.489 99 G N 0.982 109.939 108.800 0.262 0.000 4.649 99 G HA2 0.255 nan 3.960 nan 0.000 0.312 99 G HA3 0.255 nan 3.960 nan 0.000 0.312 99 G C -0.683 174.333 174.900 0.193 0.000 1.403 99 G CA -1.192 44.008 45.100 0.166 0.000 1.248 99 G HN 0.189 8.667 8.290 0.315 0.000 0.581 100 G N 0.990 109.920 108.800 0.218 0.000 2.622 100 G HA2 -0.378 nan 3.960 nan 0.000 0.307 100 G HA3 -0.378 nan 3.960 nan 0.000 0.307 100 G C -1.222 173.800 174.900 0.203 0.000 1.226 100 G CA 0.779 45.987 45.100 0.179 0.000 0.997 100 G HN -0.696 7.731 8.290 0.229 0.000 0.551 101 G N -1.169 107.634 108.800 0.005 0.000 2.559 101 G HA2 0.124 nan 3.960 nan 0.000 0.291 101 G HA3 0.124 nan 3.960 nan 0.000 0.291 101 G C -3.119 171.702 174.900 -0.131 0.000 1.424 101 G CA -0.102 44.809 45.100 -0.315 0.000 0.786 101 G HN -0.328 7.978 8.290 0.027 0.000 0.485 102 T N 0.607 115.090 114.554 -0.119 0.000 2.949 102 T HA 0.370 nan 4.350 nan 0.000 0.300 102 T C -1.609 173.118 174.700 0.045 0.000 0.988 102 T CA -0.170 61.951 62.100 0.035 0.000 0.993 102 T CB 2.246 71.201 68.868 0.145 0.000 0.984 102 T HN 0.094 8.196 8.240 -0.229 0.000 0.442 103 K N 7.691 128.106 120.400 0.026 0.000 2.143 103 K HA 0.767 nan 4.320 nan 0.000 0.272 103 K C -2.050 174.609 176.600 0.098 0.000 1.001 103 K CA -0.953 55.355 56.287 0.036 0.000 0.915 103 K CB 2.263 34.770 32.500 0.011 0.000 1.047 103 K HN 0.332 8.495 8.250 0.018 0.098 0.458 104 L N 4.124 125.420 121.223 0.122 0.000 2.307 104 L HA 0.505 nan 4.340 nan 0.000 0.282 104 L C -1.532 175.400 176.870 0.105 0.000 1.051 104 L CA -0.853 54.074 54.840 0.146 0.000 0.804 104 L CB 1.557 43.758 42.059 0.236 0.000 1.197 104 L HN 0.169 8.451 8.230 0.087 0.000 0.431 105 E N 6.114 126.374 120.200 0.101 0.000 2.272 105 E HA 0.364 nan 4.350 nan 0.000 0.269 105 E C -1.356 175.284 176.600 0.066 0.000 0.877 105 E CA -2.183 54.279 56.400 0.104 0.000 0.755 105 E CB 4.188 33.987 29.700 0.165 0.000 1.192 105 E HN 0.827 9.246 8.360 0.099 0.000 0.422 106 I N 4.638 125.216 120.570 0.015 0.000 2.532 106 I HA 0.030 nan 4.170 nan 0.000 0.292 106 I C -0.843 175.221 176.117 -0.088 0.000 1.014 106 I CA -0.402 60.875 61.300 -0.039 0.000 1.340 106 I CB 0.662 38.613 38.000 -0.082 0.000 1.422 106 I HN 0.334 8.881 8.210 0.001 -0.336 0.528 107 K N 6.425 126.765 120.400 -0.100 0.000 2.130 107 K HA 0.139 nan 4.320 nan 0.000 0.268 107 K C -1.778 174.642 176.600 -0.298 0.000 0.983 107 K CA -1.009 55.181 56.287 -0.163 0.000 0.893 107 K CB 1.732 34.215 32.500 -0.030 0.000 1.066 107 K HN -0.082 8.126 8.250 -0.070 0.000 0.450 108 R N 2.328 122.487 120.500 -0.568 0.000 2.764 108 R HA 0.207 nan 4.340 nan 0.000 0.270 108 R C -1.645 174.492 176.300 -0.273 0.000 1.014 108 R CA -1.207 54.636 56.100 -0.429 0.000 0.904 108 R CB 2.608 32.605 30.300 -0.506 0.000 1.236 108 R HN 0.011 7.732 8.270 -0.914 0.000 0.466 109 A N 2.075 124.843 122.820 -0.086 0.000 2.483 109 A HA 0.035 nan 4.320 nan 0.000 0.238 109 A C -1.338 176.349 177.584 0.172 0.000 1.070 109 A CA 0.756 52.823 52.037 0.050 0.000 0.770 109 A CB 0.202 19.225 19.000 0.039 0.000 1.008 109 A HN 0.435 8.528 8.150 -0.095 0.000 0.497 110 D N -0.195 120.367 120.400 0.270 0.000 2.400 110 D HA 0.004 nan 4.640 nan 0.000 0.238 110 D C -1.269 175.200 176.300 0.281 0.000 1.157 110 D CA 1.501 55.724 54.000 0.373 0.000 0.889 110 D CB 0.589 41.552 40.800 0.271 0.000 1.199 110 D HN -0.102 8.394 8.370 0.210 0.000 0.436 111 A N 0.072 123.089 122.820 0.329 0.000 2.486 111 A HA 0.357 nan 4.320 nan 0.000 0.300 111 A C -2.053 175.657 177.584 0.210 0.000 1.048 111 A CA -0.661 51.513 52.037 0.229 0.000 0.696 111 A CB 3.827 22.945 19.000 0.196 0.000 1.278 111 A HN 0.270 8.682 8.150 0.437 0.000 0.405 112 A N 1.774 124.675 122.820 0.134 0.000 2.354 112 A HA 0.389 nan 4.320 nan 0.000 0.281 112 A C -1.780 175.828 177.584 0.040 0.000 1.174 112 A CA -3.966 48.112 52.037 0.069 0.000 0.828 112 A CB -0.728 18.308 19.000 0.060 0.000 1.099 112 A HN 0.272 8.494 8.150 0.121 0.000 0.516 113 P HA -0.066 nan 4.420 nan 0.000 0.267 113 P C -1.023 176.256 177.300 -0.034 0.000 1.205 113 P CA -0.330 62.729 63.100 -0.068 0.000 0.765 113 P CB 0.010 31.457 31.700 -0.423 0.000 0.828 114 T N 6.365 120.938 114.554 0.033 0.000 2.723 114 T HA 0.114 nan 4.350 nan 0.000 0.297 114 T C -1.107 173.617 174.700 0.041 0.000 0.925 114 T CA 0.941 63.063 62.100 0.037 0.000 1.030 114 T CB 0.346 69.252 68.868 0.063 0.000 0.905 114 T HN -0.111 8.179 8.240 0.084 0.000 0.502 115 V N 6.033 125.952 119.914 0.007 0.000 2.837 115 V HA 0.620 nan 4.120 nan 0.000 0.310 115 V C -1.763 174.360 176.094 0.050 0.000 1.059 115 V CA -2.114 60.193 62.300 0.011 0.000 1.004 115 V CB 2.404 34.188 31.823 -0.066 0.000 1.045 115 V HN 0.376 8.560 8.190 -0.010 0.000 0.465 116 S N 4.601 120.358 115.700 0.096 0.000 2.592 116 S HA 0.256 nan 4.470 nan 0.000 0.275 116 S C -2.274 172.352 174.600 0.043 0.000 1.169 116 S CA -0.386 57.861 58.200 0.077 0.000 0.958 116 S CB 2.678 66.041 63.200 0.273 0.000 1.095 116 S HN -0.010 8.370 8.310 0.117 0.000 0.471 117 I N 2.564 123.049 120.570 -0.142 0.000 2.498 117 I HA 0.619 nan 4.170 nan 0.000 0.301 117 I C -2.126 173.734 176.117 -0.429 0.000 0.984 117 I CA -0.871 60.382 61.300 -0.078 0.000 1.204 117 I CB 1.765 39.821 38.000 0.093 0.000 1.362 117 I HN 0.228 8.319 8.210 -0.198 0.000 0.471 118 F N 6.280 126.129 119.950 -0.169 0.000 2.579 118 F HA 0.488 nan 4.527 nan 0.000 0.325 118 F C -2.812 172.764 175.800 -0.374 0.000 1.162 118 F CA -2.922 54.910 58.000 -0.281 0.000 0.946 118 F CB 2.499 41.352 39.000 -0.244 0.000 1.211 118 F HN 0.683 9.086 8.300 0.171 0.000 0.447 119 P HA 0.242 nan 4.420 nan 0.000 0.272 119 P C -2.307 174.838 177.300 -0.258 0.000 1.223 119 P CA -1.133 61.628 63.100 -0.565 0.000 0.784 119 P CB -0.480 30.808 31.700 -0.687 0.000 0.923 120 P HA -0.020 nan 4.420 nan 0.000 0.269 120 P C -1.603 175.620 177.300 -0.128 0.000 1.217 120 P CA -0.064 62.887 63.100 -0.248 0.000 0.783 120 P CB 0.586 32.047 31.700 -0.400 0.000 0.898 121 S N 0.403 116.050 115.700 -0.090 0.000 2.562 121 S HA 0.178 nan 4.470 nan 0.000 0.275 121 S C 1.534 176.119 174.600 -0.025 0.000 1.281 121 S CA -0.900 57.274 58.200 -0.043 0.000 1.045 121 S CB 1.646 64.825 63.200 -0.035 0.000 0.962 121 S HN 0.052 8.300 8.310 -0.103 0.000 0.503 122 S N 4.643 120.342 115.700 -0.002 0.000 2.402 122 S HA -0.385 nan 4.470 nan 0.000 0.233 122 S C 1.917 176.520 174.600 0.006 0.000 1.030 122 S CA 3.047 61.255 58.200 0.013 0.000 1.003 122 S CB -0.551 62.660 63.200 0.018 0.000 0.813 122 S HN 0.797 9.107 8.310 -0.001 0.000 0.477 123 E N 0.797 120.995 120.200 -0.003 0.000 2.110 123 E HA -0.308 nan 4.350 nan 0.000 0.193 123 E C 2.191 178.784 176.600 -0.011 0.000 0.988 123 E CA 2.850 59.247 56.400 -0.006 0.000 0.804 123 E CB -0.682 29.013 29.700 -0.008 0.000 0.745 123 E HN 0.518 8.856 8.360 -0.005 0.019 0.458 124 Q N -0.020 119.766 119.800 -0.023 0.000 2.096 124 Q HA -0.203 nan 4.340 nan 0.000 0.197 124 Q C 2.417 178.404 176.000 -0.022 0.000 0.964 124 Q CA 2.552 58.335 55.803 -0.033 0.000 0.838 124 Q CB 0.070 28.771 28.738 -0.062 0.000 0.906 124 Q HN -0.375 7.742 8.270 -0.028 0.136 0.444 125 L N -1.061 120.156 121.223 -0.011 0.000 1.990 125 L HA -0.483 nan 4.340 nan 0.000 0.213 125 L C 2.730 179.614 176.870 0.022 0.000 1.072 125 L CA 3.156 58.009 54.840 0.021 0.000 0.755 125 L CB -0.330 41.764 42.059 0.058 0.000 0.889 125 L HN 0.072 8.293 8.230 -0.015 0.000 0.432 126 T N 0.467 115.031 114.554 0.016 0.000 2.721 126 T HA -0.308 nan 4.350 nan 0.000 0.268 126 T C 1.588 176.294 174.700 0.009 0.000 1.038 126 T CA 3.558 65.666 62.100 0.014 0.000 1.145 126 T CB -0.638 68.236 68.868 0.009 0.000 0.858 126 T HN -0.091 8.157 8.240 0.014 0.000 0.459 127 S N -0.021 115.680 115.700 0.002 0.000 2.402 127 S HA -0.121 nan 4.470 nan 0.000 0.229 127 S C 1.038 175.638 174.600 0.000 0.000 1.021 127 S CA 1.558 59.756 58.200 -0.002 0.000 0.974 127 S CB 0.500 63.694 63.200 -0.010 0.000 0.800 127 S HN -0.351 7.832 8.310 -0.001 0.125 0.484 128 G N 0.059 108.861 108.800 0.004 0.000 2.151 128 G HA2 -0.188 nan 3.960 nan 0.000 0.140 128 G HA3 -0.188 nan 3.960 nan 0.000 0.140 128 G C -1.460 173.443 174.900 0.005 0.000 1.020 128 G CA -0.263 44.843 45.100 0.010 0.000 0.688 128 G HN -0.123 8.056 8.290 0.005 0.113 0.500 129 G N -1.189 107.605 108.800 -0.010 0.000 2.694 129 G HA2 0.765 nan 3.960 nan 0.000 0.290 129 G HA3 0.765 nan 3.960 nan 0.000 0.290 129 G C -2.746 172.113 174.900 -0.069 0.000 1.386 129 G CA -0.559 44.523 45.100 -0.030 0.000 0.872 129 G HN -0.792 7.489 8.290 -0.014 0.000 0.475 130 A N 0.100 122.847 122.820 -0.123 0.000 2.408 130 A HA 0.462 nan 4.320 nan 0.000 0.295 130 A C -2.131 175.268 177.584 -0.308 0.000 1.040 130 A CA -0.416 51.459 52.037 -0.270 0.000 0.707 130 A CB 2.648 21.410 19.000 -0.397 0.000 1.235 130 A HN 0.374 8.376 8.150 -0.102 0.087 0.418 131 S N 2.084 117.591 115.700 -0.321 0.000 2.659 131 S HA 0.569 nan 4.470 nan 0.000 0.312 131 S C -1.113 173.291 174.600 -0.327 0.000 1.114 131 S CA -0.982 57.039 58.200 -0.297 0.000 1.063 131 S CB 1.802 64.883 63.200 -0.198 0.000 0.996 131 S HN 0.086 8.207 8.310 -0.314 0.000 0.478 132 V N 6.945 126.621 119.914 -0.397 0.000 2.370 132 V HA 0.302 nan 4.120 nan 0.000 0.279 132 V C -1.516 174.496 176.094 -0.137 0.000 1.029 132 V CA -0.830 61.307 62.300 -0.272 0.000 0.870 132 V CB 0.733 32.345 31.823 -0.351 0.000 0.984 132 V HN 0.836 8.733 8.190 -0.489 0.000 0.451 133 V N 6.616 126.550 119.914 0.033 0.000 2.581 133 V HA 0.713 nan 4.120 nan 0.000 0.303 133 V C -2.218 173.926 176.094 0.083 0.000 1.041 133 V CA -1.922 60.378 62.300 -0.000 0.000 0.907 133 V CB 3.119 34.741 31.823 -0.336 0.000 0.994 133 V HN 0.400 8.607 8.190 0.028 0.000 0.442 134 c N 5.444 124.061 118.600 0.029 0.000 2.431 134 c HA 0.723 nan 4.570 nan 0.000 0.321 134 c C -1.916 172.102 174.090 -0.120 0.000 1.202 134 c CA -2.057 54.228 56.329 -0.073 0.000 1.398 134 c CB 1.689 44.055 42.510 -0.240 0.000 2.047 134 c HN 0.813 9.097 8.230 0.090 0.000 0.465 135 F N 7.183 127.201 119.950 0.112 0.000 2.332 135 F HA 0.546 nan 4.527 nan 0.000 0.368 135 F C -0.502 175.305 175.800 0.011 0.000 1.110 135 F CA -2.790 55.245 58.000 0.059 0.000 1.087 135 F CB 0.703 39.764 39.000 0.102 0.000 1.235 135 F HN 0.927 9.195 8.300 0.133 0.111 0.470 136 L N 5.679 126.996 121.223 0.157 0.000 2.397 136 L HA 0.139 nan 4.340 nan 0.000 0.263 136 L C -0.477 176.486 176.870 0.156 0.000 1.136 136 L CA -1.140 53.704 54.840 0.006 0.000 1.019 136 L CB -2.439 39.479 42.059 -0.234 0.000 1.352 136 L HN 0.549 8.879 8.230 0.167 0.000 0.420 137 N N 4.179 122.987 118.700 0.181 0.000 2.347 137 N HA 0.091 nan 4.740 nan 0.000 0.253 137 N C 0.093 175.794 175.510 0.318 0.000 1.274 137 N CA -0.204 52.977 53.050 0.218 0.000 0.941 137 N CB 0.791 39.342 38.487 0.107 0.000 1.200 137 N HN 0.365 8.834 8.380 0.148 0.000 0.514 138 N N -1.244 117.590 118.700 0.223 0.000 2.816 138 N HA -0.474 nan 4.740 nan 0.000 0.308 138 N C -1.384 174.293 175.510 0.278 0.000 1.147 138 N CA 1.525 54.673 53.050 0.163 0.000 0.763 138 N CB -2.251 36.291 38.487 0.092 0.000 1.008 138 N HN -0.058 8.410 8.380 0.148 0.000 0.582 139 F N -2.715 117.291 119.950 0.092 0.000 2.711 139 F HA 0.548 nan 4.527 nan 0.000 0.313 139 F C -2.853 173.109 175.800 0.270 0.000 1.141 139 F CA -1.968 56.083 58.000 0.085 0.000 0.941 139 F CB 2.918 41.855 39.000 -0.104 0.000 1.349 139 F HN -0.232 8.060 8.300 -0.130 -0.070 0.464 140 Y N -0.908 119.584 120.300 0.321 0.000 2.521 140 Y HA 0.426 nan 4.550 nan 0.000 0.328 140 Y C -3.198 173.011 175.900 0.515 0.000 1.151 140 Y CA -1.599 56.703 58.100 0.336 0.000 1.054 140 Y CB 3.338 41.892 38.460 0.157 0.000 1.338 140 Y HN -0.116 8.469 8.280 0.507 0.000 0.453 141 P HA 0.106 nan 4.420 nan 0.000 0.277 141 P C -0.395 176.910 177.300 0.008 0.000 1.276 141 P CA -0.834 61.696 63.100 -0.951 0.000 0.788 141 P CB 0.963 32.248 31.700 -0.692 0.000 1.114 142 K N 0.085 120.420 120.400 -0.108 0.000 2.148 142 K HA -0.340 nan 4.320 nan 0.000 0.204 142 K C -1.084 175.627 176.600 0.184 0.000 1.050 142 K CA 2.351 58.532 56.287 -0.176 0.000 0.942 142 K CB -0.002 32.079 32.500 -0.699 0.000 0.724 142 K HN 0.505 8.631 8.250 -0.207 0.000 0.446 143 D N -1.452 119.001 120.400 0.087 0.000 2.412 143 D HA -0.097 nan 4.640 nan 0.000 0.257 143 D C -1.001 175.447 176.300 0.245 0.000 1.217 143 D CA 1.496 55.560 54.000 0.106 0.000 0.897 143 D CB -0.552 40.239 40.800 -0.016 0.000 1.132 143 D HN -0.267 8.060 8.370 -0.028 0.027 0.493 144 I N 1.614 122.347 120.570 0.271 0.000 2.882 144 I HA 0.198 nan 4.170 nan 0.000 0.298 144 I C -2.558 173.645 176.117 0.143 0.000 1.462 144 I CA -0.890 60.541 61.300 0.218 0.000 1.000 144 I CB 3.888 41.954 38.000 0.110 0.000 1.340 144 I HN -0.256 8.118 8.210 0.273 0.000 0.462 145 N N 5.351 124.084 118.700 0.055 0.000 2.371 145 N HA 0.354 nan 4.740 nan 0.000 0.291 145 N C -2.102 173.386 175.510 -0.037 0.000 1.053 145 N CA -1.056 52.017 53.050 0.037 0.000 0.870 145 N CB 2.980 41.491 38.487 0.041 0.000 1.503 145 N HN -0.195 8.203 8.380 0.030 0.000 0.485 146 V N -2.825 117.049 119.914 -0.066 0.000 2.815 146 V HA 0.737 nan 4.120 nan 0.000 0.314 146 V C -1.628 174.404 176.094 -0.103 0.000 1.064 146 V CA -3.153 59.059 62.300 -0.147 0.000 0.952 146 V CB 2.234 33.912 31.823 -0.242 0.000 1.020 146 V HN 0.167 8.341 8.190 -0.027 0.000 0.439 147 K N 0.982 121.291 120.400 -0.152 0.000 2.535 147 K HA 0.421 nan 4.320 nan 0.000 0.251 147 K C -1.007 175.536 176.600 -0.096 0.000 0.942 147 K CA -1.086 55.172 56.287 -0.049 0.000 0.798 147 K CB 2.460 34.957 32.500 -0.005 0.000 1.267 147 K HN 0.428 8.545 8.250 -0.221 0.000 0.434 148 W N 2.346 123.640 121.300 -0.010 0.000 2.303 148 W HA 0.267 nan 4.660 nan 0.000 0.334 148 W C -0.324 176.185 176.519 -0.017 0.000 1.197 148 W CA -0.474 56.870 57.345 -0.001 0.000 1.262 148 W CB 1.479 30.949 29.460 0.017 0.000 1.153 148 W HN 0.493 8.889 8.180 0.359 0.000 0.596 149 K N -0.311 120.234 120.400 0.242 0.000 2.535 149 K HA 0.523 nan 4.320 nan 0.000 0.250 149 K C -0.696 175.913 176.600 0.015 0.000 0.948 149 K CA -0.812 55.522 56.287 0.078 0.000 0.796 149 K CB 2.898 35.403 32.500 0.008 0.000 1.216 149 K HN 0.528 8.971 8.250 0.322 0.000 0.432 150 I N 3.448 123.948 120.570 -0.117 0.000 6.006 150 I HA -0.121 nan 4.170 nan 0.000 0.187 150 I C -0.511 175.378 176.117 -0.381 0.000 0.901 150 I CA 0.148 61.219 61.300 -0.381 0.000 1.529 150 I CB 0.017 37.681 38.000 -0.560 0.000 1.326 150 I HN 0.387 8.540 8.210 -0.094 0.000 0.447 151 D N 0.279 120.465 120.400 -0.356 0.000 2.382 151 D HA -0.048 nan 4.640 nan 0.000 0.245 151 D C 0.994 177.215 176.300 -0.131 0.000 1.120 151 D CA 1.862 55.737 54.000 -0.208 0.000 0.890 151 D CB 0.635 41.381 40.800 -0.089 0.000 1.201 151 D HN -0.127 7.996 8.370 -0.411 0.000 0.433 152 G N 4.405 113.142 108.800 -0.105 0.000 3.181 152 G HA2 -0.390 nan 3.960 nan 0.000 0.322 152 G HA3 -0.390 nan 3.960 nan 0.000 0.322 152 G C -0.327 174.533 174.900 -0.067 0.000 1.246 152 G CA 1.353 46.410 45.100 -0.071 0.000 0.989 152 G HN 0.344 8.566 8.290 -0.114 0.000 0.607 153 S N 3.473 119.138 115.700 -0.058 0.000 2.745 153 S HA 0.133 nan 4.470 nan 0.000 0.232 153 S C -1.638 172.941 174.600 -0.035 0.000 0.804 153 S CA -0.152 58.022 58.200 -0.044 0.000 1.071 153 S CB 1.021 64.202 63.200 -0.032 0.000 1.480 153 S HN -0.232 8.045 8.310 -0.056 0.000 0.467 154 E N 2.682 122.852 120.200 -0.048 0.000 2.194 154 E HA 0.097 nan 4.350 nan 0.000 0.284 154 E C -1.254 175.336 176.600 -0.016 0.000 1.035 154 E CA -0.735 55.643 56.400 -0.037 0.000 0.836 154 E CB 1.078 30.744 29.700 -0.057 0.000 1.070 154 E HN -0.657 7.659 8.360 -0.074 0.000 0.401 155 R N 4.996 125.501 120.500 0.007 0.000 2.615 155 R HA 0.092 nan 4.340 nan 0.000 0.270 155 R C -0.672 175.653 176.300 0.042 0.000 1.081 155 R CA 0.688 56.812 56.100 0.039 0.000 1.154 155 R CB 0.968 31.290 30.300 0.037 0.000 1.063 155 R HN 0.422 8.694 8.270 0.003 0.000 0.519 156 Q N 1.597 121.443 119.800 0.076 0.000 2.484 156 Q HA 0.234 nan 4.340 nan 0.000 0.285 156 Q C -0.996 175.045 176.000 0.067 0.000 1.097 156 Q CA -0.749 55.087 55.803 0.055 0.000 0.802 156 Q CB 2.795 31.555 28.738 0.038 0.000 1.444 156 Q HN 0.299 8.640 8.270 0.119 0.000 0.429 157 N N 0.528 119.253 118.700 0.041 0.000 2.382 157 N HA 0.071 nan 4.740 nan 0.000 0.200 157 N C 0.581 176.109 175.510 0.030 0.000 1.122 157 N CA 0.230 53.307 53.050 0.045 0.000 0.870 157 N CB 0.569 39.079 38.487 0.037 0.000 1.176 157 N HN 0.292 8.688 8.380 0.025 0.000 0.474 158 G N 2.050 110.850 108.800 0.001 0.000 3.008 158 G HA2 0.020 nan 3.960 nan 0.000 0.272 158 G HA3 0.020 nan 3.960 nan 0.000 0.272 158 G C -1.719 173.150 174.900 -0.052 0.000 0.764 158 G CA -0.078 45.011 45.100 -0.019 0.000 2.029 158 G HN 0.027 8.315 8.290 -0.003 0.000 0.587 159 V N 2.225 122.132 119.914 -0.010 0.000 3.103 159 V HA 0.724 nan 4.120 nan 0.000 0.318 159 V C -1.075 175.032 176.094 0.023 0.000 1.114 159 V CA -2.390 59.904 62.300 -0.011 0.000 1.020 159 V CB 2.555 34.437 31.823 0.098 0.000 1.085 159 V HN -0.445 7.720 8.190 0.023 0.039 0.446 160 L N 3.495 124.736 121.223 0.029 0.000 2.471 160 L HA 0.349 nan 4.340 nan 0.000 0.263 160 L C -1.871 175.030 176.870 0.052 0.000 0.985 160 L CA 0.145 55.011 54.840 0.044 0.000 0.868 160 L CB 2.782 44.852 42.059 0.018 0.000 1.203 160 L HN 0.117 8.362 8.230 0.025 0.000 0.429 161 N N 5.188 123.924 118.700 0.059 0.000 2.472 161 N HA 0.557 nan 4.740 nan 0.000 0.289 161 N C -1.540 173.986 175.510 0.026 0.000 1.156 161 N CA -0.715 52.301 53.050 -0.058 0.000 0.940 161 N CB 1.653 40.009 38.487 -0.218 0.000 1.200 161 N HN 0.203 8.644 8.380 0.101 0.000 0.511 162 S N -0.071 115.560 115.700 -0.116 0.000 2.584 162 S HA 0.235 nan 4.470 nan 0.000 0.280 162 S C -2.060 172.641 174.600 0.168 0.000 1.162 162 S CA -0.088 58.228 58.200 0.194 0.000 0.951 162 S CB 0.915 64.211 63.200 0.160 0.000 1.108 162 S HN -0.065 8.048 8.310 -0.329 0.000 0.464 163 W N 3.472 124.835 121.300 0.106 0.000 2.578 163 W HA 0.653 nan 4.660 nan 0.000 0.364 163 W C -0.323 176.260 176.519 0.107 0.000 1.144 163 W CA -1.714 55.705 57.345 0.122 0.000 1.242 163 W CB 2.654 32.163 29.460 0.082 0.000 1.382 163 W HN 0.106 8.941 8.180 1.090 0.000 0.625 164 T N -2.365 112.428 114.554 0.398 0.000 2.937 164 T HA 0.314 nan 4.350 nan 0.000 0.283 164 T C -0.256 174.626 174.700 0.304 0.000 1.012 164 T CA -1.539 60.718 62.100 0.261 0.000 0.997 164 T CB 1.046 70.015 68.868 0.168 0.000 1.136 164 T HN 0.145 8.647 8.240 0.437 0.000 0.551 165 D N -0.491 120.030 120.400 0.203 0.000 2.354 165 D HA 0.039 nan 4.640 nan 0.000 0.247 165 D C -0.670 175.706 176.300 0.125 0.000 1.138 165 D CA 0.187 54.312 54.000 0.208 0.000 0.958 165 D CB 1.347 42.211 40.800 0.107 0.000 1.144 165 D HN 0.027 8.482 8.370 0.141 0.000 0.458 166 Q N 0.287 120.098 119.800 0.017 0.000 2.262 166 Q HA -0.268 nan 4.340 nan 0.000 0.298 166 Q C 0.082 175.943 176.000 -0.233 0.000 1.083 166 Q CA 0.292 55.824 55.803 -0.453 0.000 0.962 166 Q CB 0.411 28.912 28.738 -0.395 0.000 1.104 166 Q HN 0.270 8.659 8.270 0.199 0.000 0.376 167 D N 6.980 127.231 120.400 -0.248 0.000 2.455 167 D HA -0.094 nan 4.640 nan 0.000 0.241 167 D C 1.153 177.381 176.300 -0.121 0.000 1.138 167 D CA 0.769 54.687 54.000 -0.137 0.000 0.877 167 D CB 1.652 42.380 40.800 -0.120 0.000 1.187 167 D HN 0.368 8.526 8.370 -0.354 0.000 0.451 168 S N 6.507 122.162 115.700 -0.075 0.000 2.378 168 S HA -0.401 nan 4.470 nan 0.000 0.221 168 S C 1.576 176.139 174.600 -0.063 0.000 1.037 168 S CA 2.606 60.771 58.200 -0.058 0.000 1.069 168 S CB -0.042 63.137 63.200 -0.036 0.000 1.006 168 S HN 0.334 8.608 8.310 -0.059 0.000 0.423 169 K N 1.796 122.164 120.400 -0.054 0.000 1.965 169 K HA -0.219 nan 4.320 nan 0.000 0.214 169 K C 2.588 179.150 176.600 -0.063 0.000 1.046 169 K CA 2.296 58.553 56.287 -0.050 0.000 0.944 169 K CB 0.002 32.479 32.500 -0.037 0.000 0.726 169 K HN -0.132 8.089 8.250 -0.049 0.000 0.441 170 D N -1.161 119.197 120.400 -0.069 0.000 2.264 170 D HA -0.115 nan 4.640 nan 0.000 0.208 170 D C 0.473 176.703 176.300 -0.116 0.000 0.966 170 D CA 2.678 56.633 54.000 -0.075 0.000 0.864 170 D CB 0.129 40.891 40.800 -0.062 0.000 0.933 170 D HN -0.248 8.358 8.370 -0.064 -0.275 0.499 171 S N -5.330 110.277 115.700 -0.154 0.000 3.127 171 S HA -0.345 nan 4.470 nan 0.000 0.281 171 S C -0.852 173.562 174.600 -0.310 0.000 1.293 171 S CA 1.544 59.609 58.200 -0.224 0.000 1.156 171 S CB -0.785 62.285 63.200 -0.216 0.000 1.389 171 S HN -0.016 8.173 8.310 -0.138 0.039 0.672 172 T N -5.272 109.123 114.554 -0.264 0.000 2.880 172 T HA 0.527 nan 4.350 nan 0.000 0.279 172 T C -1.557 172.838 174.700 -0.507 0.000 0.990 172 T CA -1.816 60.115 62.100 -0.280 0.000 0.938 172 T CB 2.186 70.988 68.868 -0.109 0.000 1.206 172 T HN -0.770 7.291 8.240 -0.197 0.061 0.573 173 Y N -1.929 118.158 120.300 -0.355 0.000 2.659 173 Y HA 0.706 nan 4.550 nan 0.000 0.333 173 Y C -0.861 174.797 175.900 -0.403 0.000 1.064 173 Y CA -1.728 56.120 58.100 -0.419 0.000 1.141 173 Y CB 4.054 42.145 38.460 -0.615 0.000 1.316 173 Y HN 0.526 8.439 8.280 -0.431 0.108 0.509 174 S N -2.362 113.417 115.700 0.131 0.000 2.579 174 S HA 0.676 nan 4.470 nan 0.000 0.272 174 S C -2.372 172.437 174.600 0.349 0.000 1.141 174 S CA -0.776 57.606 58.200 0.303 0.000 0.843 174 S CB 3.721 67.008 63.200 0.145 0.000 1.122 174 S HN 0.062 8.526 8.310 0.257 0.000 0.468 175 M N 1.087 120.851 119.600 0.273 0.000 2.465 175 M HA 0.552 nan 4.480 nan 0.000 0.284 175 M C -2.919 173.428 176.300 0.078 0.000 1.212 175 M CA -0.184 55.131 55.300 0.024 0.000 0.910 175 M CB 4.303 36.744 32.600 -0.264 0.000 1.725 175 M HN -0.007 8.459 8.290 0.294 0.000 0.477 176 S N 2.147 117.876 115.700 0.048 0.000 2.774 176 S HA 0.514 nan 4.470 nan 0.000 0.297 176 S C -1.750 172.879 174.600 0.048 0.000 1.143 176 S CA -0.847 57.480 58.200 0.212 0.000 1.090 176 S CB 1.428 64.870 63.200 0.403 0.000 1.019 176 S HN 0.659 8.934 8.310 -0.059 0.000 0.482 177 S N 5.908 121.634 115.700 0.044 0.000 2.462 177 S HA 0.375 nan 4.470 nan 0.000 0.294 177 S C -1.752 173.020 174.600 0.288 0.000 1.144 177 S CA -1.084 57.193 58.200 0.128 0.000 1.088 177 S CB 1.658 64.934 63.200 0.125 0.000 1.009 177 S HN 0.480 8.818 8.310 0.047 0.000 0.484 178 T N 8.543 123.209 114.554 0.187 0.000 2.881 178 T HA 0.476 nan 4.350 nan 0.000 0.291 178 T C -1.943 172.622 174.700 -0.226 0.000 0.990 178 T CA -0.145 61.963 62.100 0.012 0.000 0.976 178 T CB 2.148 70.993 68.868 -0.039 0.000 0.970 178 T HN 0.102 8.423 8.240 0.135 0.000 0.438 179 L N 7.000 127.830 121.223 -0.655 0.000 2.275 179 L HA 0.621 nan 4.340 nan 0.000 0.288 179 L C -2.282 174.302 176.870 -0.477 0.000 1.046 179 L CA -1.078 53.290 54.840 -0.787 0.000 0.805 179 L CB 2.373 43.546 42.059 -1.476 0.000 1.193 179 L HN 0.836 8.603 8.230 -0.772 0.000 0.426 180 T N 7.515 121.889 114.554 -0.300 0.000 2.833 180 T HA 0.571 nan 4.350 nan 0.000 0.297 180 T C -0.910 173.702 174.700 -0.147 0.000 1.015 180 T CA -0.921 61.053 62.100 -0.210 0.000 0.963 180 T CB 0.057 68.839 68.868 -0.143 0.000 0.955 180 T HN -0.027 8.057 8.240 -0.260 0.000 0.449 181 L N 6.558 127.699 121.223 -0.137 0.000 2.391 181 L HA 0.628 nan 4.340 nan 0.000 0.266 181 L C -0.293 176.565 176.870 -0.019 0.000 1.035 181 L CA -1.784 53.028 54.840 -0.046 0.000 0.877 181 L CB 2.997 45.068 42.059 0.020 0.000 1.504 181 L HN 0.883 8.898 8.230 -0.194 0.098 0.503 182 T N -6.329 108.247 114.554 0.037 0.000 2.895 182 T HA 0.292 nan 4.350 nan 0.000 0.283 182 T C 0.583 175.341 174.700 0.097 0.000 1.014 182 T CA -2.405 59.721 62.100 0.043 0.000 1.037 182 T CB 1.886 70.779 68.868 0.041 0.000 1.006 182 T HN -0.230 8.050 8.240 0.067 0.000 0.468 183 K N 3.113 123.567 120.400 0.089 0.000 2.015 183 K HA -0.526 nan 4.320 nan 0.000 0.220 183 K C 1.014 177.708 176.600 0.157 0.000 1.055 183 K CA 4.600 60.975 56.287 0.147 0.000 0.951 183 K CB -0.248 32.309 32.500 0.094 0.000 0.725 183 K HN -0.151 8.131 8.250 0.054 0.000 0.449 184 D N -2.041 118.412 120.400 0.087 0.000 2.137 184 D HA -0.379 nan 4.640 nan 0.000 0.189 184 D C 2.493 178.832 176.300 0.064 0.000 0.998 184 D CA 3.353 57.385 54.000 0.052 0.000 0.839 184 D CB -0.969 39.849 40.800 0.031 0.000 0.962 184 D HN 0.004 8.415 8.370 0.069 0.000 0.446 185 E N -0.879 119.377 120.200 0.093 0.000 2.171 185 E HA -0.362 nan 4.350 nan 0.000 0.197 185 E C 2.018 178.774 176.600 0.259 0.000 0.997 185 E CA 2.579 59.060 56.400 0.135 0.000 0.810 185 E CB -0.012 29.769 29.700 0.137 0.000 0.738 185 E HN -0.650 7.760 8.360 0.083 0.000 0.467 186 Y N -1.094 119.285 120.300 0.132 0.000 2.263 186 Y HA -0.244 nan 4.550 nan 0.000 0.292 186 Y C 1.679 177.718 175.900 0.231 0.000 1.130 186 Y CA 1.922 60.139 58.100 0.194 0.000 1.179 186 Y CB 0.451 38.943 38.460 0.053 0.000 0.998 186 Y HN 0.001 8.324 8.280 0.295 0.134 0.532 187 E N -1.125 119.024 120.200 -0.084 0.000 2.274 187 E HA -0.348 nan 4.350 nan 0.000 0.194 187 E C 2.434 178.940 176.600 -0.157 0.000 0.996 187 E CA 2.292 58.575 56.400 -0.196 0.000 0.840 187 E CB -0.404 29.243 29.700 -0.089 0.000 0.772 187 E HN 0.227 8.408 8.360 0.072 0.222 0.491 188 R N -3.447 116.959 120.500 -0.157 0.000 2.235 188 R HA -0.194 nan 4.340 nan 0.000 0.213 188 R C 0.429 176.452 176.300 -0.462 0.000 1.059 188 R CA 1.365 57.272 56.100 -0.322 0.000 0.997 188 R CB 0.161 30.200 30.300 -0.435 0.000 0.884 188 R HN -0.586 7.496 8.270 -0.076 0.142 0.462 189 H N -4.019 114.995 119.070 -0.095 0.000 2.754 189 H HA 0.307 nan 4.556 nan 0.000 0.352 189 H C -1.779 173.434 175.328 -0.192 0.000 1.213 189 H CA -1.220 54.730 56.048 -0.163 0.000 1.244 189 H CB 2.642 32.253 29.762 -0.252 0.000 1.843 189 H HN -0.758 7.447 8.280 -0.034 0.054 0.587 190 N N -1.823 116.820 118.700 -0.094 0.000 2.646 190 N HA 0.059 nan 4.740 nan 0.000 0.214 190 N C -0.684 174.705 175.510 -0.202 0.000 1.042 190 N CA 0.659 53.643 53.050 -0.110 0.000 0.925 190 N CB 2.789 41.230 38.487 -0.077 0.000 1.383 190 N HN 0.249 9.052 8.380 -0.083 -0.473 0.439 191 S N -0.814 114.683 115.700 -0.337 0.000 2.565 191 S HA 0.352 nan 4.470 nan 0.000 0.290 191 S C -0.877 173.298 174.600 -0.708 0.000 1.150 191 S CA -0.558 57.412 58.200 -0.383 0.000 1.058 191 S CB 1.413 64.477 63.200 -0.225 0.000 1.032 191 S HN -0.439 7.980 8.310 -0.304 -0.291 0.510 192 Y N 3.005 123.068 120.300 -0.394 0.000 2.421 192 Y HA 0.140 nan 4.550 nan 0.000 0.339 192 Y C -1.819 173.990 175.900 -0.152 0.000 0.996 192 Y CA -0.706 57.226 58.100 -0.280 0.000 1.046 192 Y CB 4.357 42.558 38.460 -0.432 0.000 1.226 192 Y HN 0.461 8.489 8.280 -0.419 0.000 0.445 193 T N 4.604 119.243 114.554 0.141 0.000 2.886 193 T HA 0.559 nan 4.350 nan 0.000 0.292 193 T C -2.680 171.989 174.700 -0.052 0.000 1.012 193 T CA -0.197 61.930 62.100 0.044 0.000 0.982 193 T CB 2.951 71.804 68.868 -0.025 0.000 1.018 193 T HN 0.939 9.297 8.240 0.197 0.000 0.451 194 c N 7.605 126.048 118.600 -0.262 0.000 2.251 194 c HA 0.603 nan 4.570 nan 0.000 0.323 194 c C -1.960 171.912 174.090 -0.363 0.000 1.241 194 c CA -2.606 53.342 56.329 -0.636 0.000 1.601 194 c CB 0.396 42.449 42.510 -0.761 0.000 2.251 194 c HN 0.659 8.795 8.230 -0.156 0.000 0.488 195 E N 8.969 128.979 120.200 -0.315 0.000 2.133 195 E HA 0.652 nan 4.350 nan 0.000 0.274 195 E C -2.330 174.157 176.600 -0.190 0.000 0.930 195 E CA -1.631 54.653 56.400 -0.193 0.000 0.770 195 E CB 3.364 32.990 29.700 -0.122 0.000 1.104 195 E HN 0.660 8.800 8.360 -0.367 0.000 0.403 196 A N 6.423 129.147 122.820 -0.160 0.000 2.331 196 A HA 0.833 nan 4.320 nan 0.000 0.320 196 A C -2.051 175.483 177.584 -0.084 0.000 1.138 196 A CA -1.742 50.206 52.037 -0.148 0.000 0.790 196 A CB 2.897 21.780 19.000 -0.195 0.000 1.206 196 A HN 0.966 9.031 8.150 -0.142 0.000 0.470 197 T N 0.262 114.786 114.554 -0.050 0.000 2.797 197 T HA 0.625 nan 4.350 nan 0.000 0.279 197 T C -1.687 173.052 174.700 0.066 0.000 0.991 197 T CA -2.049 60.049 62.100 -0.003 0.000 0.979 197 T CB 1.442 70.305 68.868 -0.009 0.000 0.943 197 T HN 0.623 8.826 8.240 -0.061 0.000 0.444 198 H N 5.697 124.734 119.070 -0.056 0.000 3.151 198 H HA 0.182 nan 4.556 nan 0.000 0.333 198 H C -0.509 174.812 175.328 -0.012 0.000 1.093 198 H CA 0.068 56.091 56.048 -0.041 0.000 1.342 198 H CB 3.161 32.875 29.762 -0.080 0.000 1.983 198 H HN 0.365 8.687 8.280 0.071 0.000 0.503 199 K N 6.612 126.720 120.400 -0.486 0.000 2.169 199 K HA -0.481 nan 4.320 nan 0.000 0.213 199 K C 1.012 177.573 176.600 -0.065 0.000 1.050 199 K CA 3.225 59.341 56.287 -0.285 0.000 0.935 199 K CB -0.030 32.237 32.500 -0.389 0.000 0.722 199 K HN 0.732 8.571 8.250 -0.686 0.000 0.468 200 T N -5.305 109.308 114.554 0.099 0.000 2.737 200 T HA -0.213 nan 4.350 nan 0.000 0.269 200 T C 1.122 175.885 174.700 0.105 0.000 1.040 200 T CA 1.663 63.873 62.100 0.182 0.000 1.142 200 T CB 0.086 69.142 68.868 0.313 0.000 0.861 200 T HN -0.431 7.896 8.240 0.197 0.031 0.456 201 S N 0.929 116.684 115.700 0.092 0.000 2.542 201 S HA 0.332 nan 4.470 nan 0.000 0.293 201 S C 0.637 175.253 174.600 0.026 0.000 1.089 201 S CA -1.537 56.693 58.200 0.050 0.000 0.961 201 S CB 1.860 65.085 63.200 0.043 0.000 1.062 201 S HN -0.101 8.260 8.310 0.115 0.018 0.483 202 T N -0.234 114.329 114.554 0.015 0.000 2.809 202 T HA 0.046 nan 4.350 nan 0.000 0.260 202 T C 0.742 175.443 174.700 0.002 0.000 1.039 202 T CA 0.872 62.975 62.100 0.005 0.000 1.141 202 T CB 0.147 69.018 68.868 0.005 0.000 0.869 202 T HN 0.342 8.592 8.240 0.017 0.000 0.437 203 S N 3.524 119.225 115.700 0.002 0.000 2.474 203 S HA 0.341 nan 4.470 nan 0.000 0.276 203 S C -2.433 172.163 174.600 -0.007 0.000 1.227 203 S CA -1.906 56.291 58.200 -0.004 0.000 1.050 203 S CB 0.006 63.204 63.200 -0.004 0.000 0.939 203 S HN -0.319 7.995 8.310 0.006 0.000 0.490 204 P HA -0.186 nan 4.420 nan 0.000 0.261 204 P C -1.263 176.016 177.300 -0.035 0.000 1.183 204 P CA 0.368 63.453 63.100 -0.026 0.000 0.761 204 P CB 0.334 32.014 31.700 -0.033 0.000 0.785 205 I N 5.924 126.467 120.570 -0.044 0.000 2.452 205 I HA -0.130 nan 4.170 nan 0.000 0.287 205 I C -1.221 174.851 176.117 -0.076 0.000 1.079 205 I CA 0.564 61.831 61.300 -0.054 0.000 1.387 205 I CB 0.537 38.497 38.000 -0.066 0.000 1.404 205 I HN 0.222 8.406 8.210 -0.044 0.000 0.522 206 V N 7.767 127.643 119.914 -0.063 0.000 2.656 206 V HA 0.531 nan 4.120 nan 0.000 0.307 206 V C -1.649 174.411 176.094 -0.057 0.000 1.051 206 V CA -1.856 60.401 62.300 -0.072 0.000 0.893 206 V CB 2.541 34.329 31.823 -0.059 0.000 0.999 206 V HN 0.140 8.301 8.190 -0.047 0.000 0.426 207 K N 7.375 127.736 120.400 -0.065 0.000 2.471 207 K HA 0.451 nan 4.320 nan 0.000 0.252 207 K C -2.346 174.257 176.600 0.006 0.000 0.938 207 K CA -1.576 54.693 56.287 -0.030 0.000 0.796 207 K CB 3.760 36.235 32.500 -0.041 0.000 1.161 207 K HN 0.288 8.479 8.250 -0.098 0.000 0.425 208 S N 2.521 118.251 115.700 0.049 0.000 2.599 208 S HA 0.842 nan 4.470 nan 0.000 0.287 208 S C -1.790 172.924 174.600 0.190 0.000 1.105 208 S CA -1.662 56.587 58.200 0.081 0.000 0.899 208 S CB 2.071 65.277 63.200 0.010 0.000 1.100 208 S HN -0.123 8.213 8.310 0.043 0.000 0.482 209 F N 1.163 121.167 119.950 0.090 0.000 2.608 209 F HA 0.484 nan 4.527 nan 0.000 0.309 209 F C -3.028 172.862 175.800 0.149 0.000 1.103 209 F CA -1.130 56.926 58.000 0.093 0.000 0.954 209 F CB 3.317 42.361 39.000 0.075 0.000 1.267 209 F HN 0.605 8.861 8.300 -0.074 0.000 0.444 210 N N 3.300 122.108 118.700 0.179 0.000 2.408 210 N HA 0.334 nan 4.740 nan 0.000 0.280 210 N C 0.378 176.033 175.510 0.242 0.000 1.002 210 N CA -0.766 52.336 53.050 0.086 0.000 0.907 210 N CB 1.834 40.355 38.487 0.055 0.000 1.161 210 N HN 0.291 8.835 8.380 0.273 0.000 0.488 211 R N 5.854 126.488 120.500 0.222 0.000 2.341 211 R HA -0.326 nan 4.340 nan 0.000 0.213 211 R C 0.381 176.767 176.300 0.142 0.000 1.082 211 R CA 2.274 58.534 56.100 0.267 0.000 1.017 211 R CB -0.097 30.297 30.300 0.156 0.000 0.860 211 R HN 0.448 8.793 8.270 0.124 0.000 0.473 212 N N -2.313 116.444 118.700 0.096 0.000 2.417 212 N HA -0.189 nan 4.740 nan 0.000 0.187 212 N C 0.469 176.017 175.510 0.063 0.000 1.027 212 N CA 2.194 55.278 53.050 0.057 0.000 0.891 212 N CB -0.601 37.909 38.487 0.038 0.000 0.956 212 N HN -0.092 8.254 8.380 0.094 0.090 0.442 213 E N -1.783 118.471 120.200 0.091 0.000 2.357 213 E HA 0.093 nan 4.350 nan 0.000 0.202 213 E C -0.562 176.085 176.600 0.079 0.000 0.855 213 E CA 0.517 56.960 56.400 0.073 0.000 1.048 213 E CB 1.648 31.388 29.700 0.066 0.000 1.037 213 E HN -0.297 8.082 8.360 0.128 0.059 0.499 214 C N 0.000 119.366 119.300 0.111 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.078 59.018 0.100 0.000 1.963 214 C CB 0.000 27.772 27.740 0.053 0.000 2.134 214 C HN 0.000 8.319 8.230 0.148 0.000 0.568