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 2pju_1_D DATA FIRST_RESID 11 DATA SEQUENCE KPVIWTVSVT RLFELFRDIS LEFDHLANIT PIQLGFEKAV TYIRKKLANE DATA SEQUENCE RCDAIIAAGS NGAYLKSRLS VPVILIKPSG YDVLQFLAKA GKLTSSIGVV DATA SEQUENCE TYQETIPALV AFQKTFNLRL DQRSYITEED ARGQINELKA NGTEAVVGAG DATA SEQUENCE LITDLAEEAG MTGIFIYSAA TVRQAFSDAL DMTRMSLRHN THDATXXXXX DATA SEQUENCE TRYVLEGHHH HHH 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.590 176.600 -0.016 0.000 0.988 11 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 11 K CB 0.000 32.503 32.500 0.006 0.000 1.064 12 P HA 0.024 nan 4.420 nan 0.000 0.266 12 P C -1.007 176.268 177.300 -0.041 0.000 1.195 12 P CA -0.526 62.546 63.100 -0.047 0.000 0.768 12 P CB 0.672 32.343 31.700 -0.048 0.000 0.838 13 V N 5.200 125.060 119.914 -0.090 0.000 2.370 13 V HA 0.312 4.432 4.120 -0.000 0.000 0.279 13 V C 0.372 176.344 176.094 -0.203 0.000 1.029 13 V CA -0.232 62.007 62.300 -0.101 0.000 0.870 13 V CB 0.587 32.328 31.823 -0.135 0.000 0.984 13 V HN 0.393 nan 8.190 nan 0.000 0.451 14 I N 4.561 125.087 120.570 -0.073 0.000 2.406 14 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 14 I C -1.021 175.181 176.117 0.141 0.000 0.999 14 I CA -0.418 60.830 61.300 -0.087 0.000 1.124 14 I CB 1.848 39.812 38.000 -0.060 0.000 1.289 14 I HN 0.501 nan 8.210 nan 0.000 0.441 15 W N 4.778 126.030 121.300 -0.080 0.000 2.376 15 W HA 0.405 5.065 4.660 0.000 0.000 0.312 15 W C 0.236 176.691 176.519 -0.107 0.000 1.060 15 W CA -1.275 56.044 57.345 -0.043 0.000 1.221 15 W CB 1.544 31.002 29.460 -0.003 0.000 1.281 15 W HN 0.354 nan 8.180 nan 0.000 0.456 16 T N -0.020 114.600 114.554 0.110 0.000 2.837 16 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 16 T C -0.783 174.015 174.700 0.164 0.000 0.984 16 T CA -0.630 61.440 62.100 -0.050 0.000 1.049 16 T CB 1.681 70.438 68.868 -0.185 0.000 0.947 16 T HN 0.088 nan 8.240 nan 0.000 0.472 17 V N 3.521 123.566 119.914 0.219 0.000 2.443 17 V HA 0.716 4.836 4.120 -0.000 0.000 0.293 17 V C -0.284 175.989 176.094 0.299 0.000 1.021 17 V CA -0.808 61.636 62.300 0.239 0.000 0.848 17 V CB 1.185 33.097 31.823 0.148 0.000 0.998 17 V HN 1.246 nan 8.190 nan 0.000 0.424 18 S N 2.805 118.668 115.700 0.272 0.000 2.536 18 S HA 0.662 5.131 4.470 -0.000 0.000 0.271 18 S C -0.641 174.032 174.600 0.121 0.000 1.134 18 S CA -0.703 57.574 58.200 0.129 0.000 0.897 18 S CB 2.250 65.403 63.200 -0.077 0.000 1.094 18 S HN 0.530 nan 8.310 nan 0.000 0.473 19 V N 1.836 121.767 119.914 0.028 0.000 2.991 19 V HA 0.395 4.515 4.120 -0.000 0.000 0.355 19 V C 0.142 176.229 176.094 -0.012 0.000 1.384 19 V CA 0.903 63.200 62.300 -0.006 0.000 1.171 19 V CB -0.503 31.324 31.823 0.007 0.000 1.190 19 V HN 1.230 nan 8.190 nan 0.000 0.540 20 T N -2.308 112.241 114.554 -0.008 0.000 2.724 20 T HA 0.353 4.703 4.350 -0.000 0.000 0.274 20 T C 1.084 175.775 174.700 -0.015 0.000 0.984 20 T CA -0.241 61.858 62.100 -0.001 0.000 1.024 20 T CB 1.223 70.119 68.868 0.046 0.000 1.320 20 T HN 0.307 nan 8.240 nan 0.000 0.555 21 R N -0.078 120.397 120.500 -0.041 0.000 2.339 21 R HA 0.111 4.451 4.340 -0.000 0.000 0.199 21 R C 1.571 177.802 176.300 -0.115 0.000 1.018 21 R CA 0.173 56.208 56.100 -0.109 0.000 1.036 21 R CB -0.644 29.501 30.300 -0.258 0.000 0.899 21 R HN 0.397 nan 8.270 nan 0.000 0.473 22 L N 0.937 122.115 121.223 -0.075 0.000 2.131 22 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 22 L C 1.946 178.529 176.870 -0.479 0.000 1.092 22 L CA 1.321 55.998 54.840 -0.272 0.000 0.759 22 L CB -0.781 40.971 42.059 -0.512 0.000 0.903 22 L HN 0.194 nan 8.230 nan 0.000 0.435 23 F N 0.779 120.501 119.950 -0.381 0.000 2.087 23 F HA -0.325 4.202 4.527 -0.000 0.000 0.299 23 F C 2.317 178.080 175.800 -0.062 0.000 1.100 23 F CA 2.282 60.171 58.000 -0.185 0.000 1.226 23 F CB -0.134 38.814 39.000 -0.086 0.000 0.983 23 F HN 0.254 nan 8.300 nan 0.000 0.479 24 E N -0.148 120.143 120.200 0.151 0.000 2.058 24 E HA -0.260 4.090 4.350 -0.000 0.000 0.194 24 E C 2.073 178.689 176.600 0.027 0.000 0.997 24 E CA 1.450 57.908 56.400 0.096 0.000 0.801 24 E CB -0.473 29.262 29.700 0.059 0.000 0.746 24 E HN 0.382 nan 8.360 nan 0.000 0.450 25 L N 0.435 121.666 121.223 0.014 0.000 2.093 25 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 25 L C 1.961 178.958 176.870 0.211 0.000 1.085 25 L CA 1.513 56.411 54.840 0.097 0.000 0.755 25 L CB -0.415 41.730 42.059 0.143 0.000 0.904 25 L HN 0.017 nan 8.230 nan 0.000 0.435 26 F N 0.255 120.213 119.950 0.013 0.000 2.161 26 F HA -0.172 4.355 4.527 -0.000 0.000 0.300 26 F C 2.788 178.564 175.800 -0.040 0.000 1.089 26 F CA 1.503 59.524 58.000 0.036 0.000 1.282 26 F CB -1.139 37.833 39.000 -0.046 0.000 1.010 26 F HN 0.210 nan 8.300 nan 0.000 0.485 27 R N 0.607 121.122 120.500 0.026 0.000 2.070 27 R HA -0.157 4.183 4.340 -0.000 0.000 0.233 27 R C 1.901 178.203 176.300 0.003 0.000 1.137 27 R CA 2.037 58.103 56.100 -0.058 0.000 0.945 27 R CB -0.405 29.822 30.300 -0.122 0.000 0.845 27 R HN 0.071 nan 8.270 nan 0.000 0.430 28 D N 0.620 121.040 120.400 0.033 0.000 2.104 28 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 28 D C 1.924 178.238 176.300 0.023 0.000 0.994 28 D CA 1.377 55.399 54.000 0.036 0.000 0.830 28 D CB -0.122 40.713 40.800 0.059 0.000 0.959 28 D HN 0.267 nan 8.370 nan 0.000 0.452 29 I N 0.815 121.410 120.570 0.043 0.000 2.353 29 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 29 I C 2.340 178.339 176.117 -0.197 0.000 1.119 29 I CA 0.668 61.964 61.300 -0.007 0.000 1.417 29 I CB -1.276 36.775 38.000 0.084 0.000 1.078 29 I HN -0.131 nan 8.210 nan 0.000 0.421 30 S N 1.311 116.836 115.700 -0.292 0.000 2.407 30 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 30 S C 1.963 176.497 174.600 -0.110 0.000 1.036 30 S CA 1.121 59.130 58.200 -0.318 0.000 1.013 30 S CB -0.367 62.788 63.200 -0.074 0.000 0.820 30 S HN 0.258 nan 8.310 nan 0.000 0.476 31 L N 1.488 122.675 121.223 -0.060 0.000 2.187 31 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 31 L C 2.032 178.870 176.870 -0.054 0.000 1.100 31 L CA 1.641 56.461 54.840 -0.034 0.000 0.765 31 L CB -1.035 41.008 42.059 -0.027 0.000 0.904 31 L HN 0.381 nan 8.230 nan 0.000 0.437 32 E N -2.464 117.682 120.200 -0.090 0.000 2.442 32 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 32 E C 1.043 177.404 176.600 -0.397 0.000 1.030 32 E CA 0.344 56.600 56.400 -0.241 0.000 0.869 32 E CB 0.122 29.628 29.700 -0.324 0.000 0.857 32 E HN 0.406 nan 8.360 nan 0.000 0.505 33 F N -0.325 119.572 119.950 -0.088 0.000 2.729 33 F HA 0.169 4.696 4.527 -0.000 0.000 0.315 33 F C 1.123 176.898 175.800 -0.042 0.000 1.102 33 F CA -0.379 57.563 58.000 -0.097 0.000 1.204 33 F CB 0.750 39.600 39.000 -0.251 0.000 1.052 33 F HN -0.150 nan 8.300 nan 0.000 0.551 34 D N 0.138 120.631 120.400 0.155 0.000 2.182 34 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 34 D C 1.877 178.257 176.300 0.133 0.000 0.986 34 D CA 1.722 55.795 54.000 0.122 0.000 0.847 34 D CB -0.369 40.483 40.800 0.086 0.000 0.942 34 D HN 0.576 nan 8.370 nan 0.000 0.467 35 H N -1.220 117.847 119.070 -0.005 0.000 2.547 35 H HA 0.178 4.734 4.556 -0.000 0.000 0.272 35 H C 1.793 177.131 175.328 0.017 0.000 0.989 35 H CA 0.444 56.489 56.048 -0.005 0.000 1.214 35 H CB -0.111 29.630 29.762 -0.034 0.000 1.389 35 H HN 0.112 nan 8.280 nan 0.000 0.577 36 L N -0.293 120.715 121.223 -0.360 0.000 2.575 36 L HA 0.525 4.865 4.340 -0.000 0.000 0.228 36 L C 0.621 177.461 176.870 -0.050 0.000 1.075 36 L CA 0.104 54.788 54.840 -0.259 0.000 0.867 36 L CB 0.563 42.456 42.059 -0.276 0.000 1.097 36 L HN 0.417 nan 8.230 nan 0.000 0.485 37 A N -0.565 122.264 122.820 0.014 0.000 2.612 37 A HA 0.527 4.847 4.320 -0.000 0.000 0.293 37 A C -1.272 176.355 177.584 0.071 0.000 1.075 37 A CA -0.643 51.422 52.037 0.047 0.000 0.680 37 A CB 1.021 20.066 19.000 0.075 0.000 1.279 37 A HN -0.002 nan 8.150 nan 0.000 0.411 38 N N 1.500 120.242 118.700 0.070 0.000 2.439 38 N HA 0.366 5.106 4.740 -0.000 0.000 0.243 38 N C -0.942 174.657 175.510 0.149 0.000 1.088 38 N CA 0.279 53.389 53.050 0.100 0.000 0.940 38 N CB 0.579 39.122 38.487 0.094 0.000 1.180 38 N HN 0.542 nan 8.380 nan 0.000 0.505 39 I N 1.546 122.211 120.570 0.158 0.000 2.336 39 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 39 I C 0.196 176.429 176.117 0.192 0.000 0.991 39 I CA -0.292 61.127 61.300 0.198 0.000 1.227 39 I CB 1.336 39.453 38.000 0.194 0.000 1.366 39 I HN 0.105 nan 8.210 nan 0.000 0.466 40 T N 7.324 122.029 114.554 0.252 0.000 2.809 40 T HA 0.388 4.738 4.350 -0.000 0.000 0.284 40 T C -2.585 172.182 174.700 0.111 0.000 0.992 40 T CA -1.347 60.834 62.100 0.136 0.000 0.957 40 T CB 1.691 70.565 68.868 0.010 0.000 0.942 40 T HN 0.346 nan 8.240 nan 0.000 0.439 41 P HA 0.470 nan 4.420 nan 0.000 0.286 41 P C -0.894 176.508 177.300 0.169 0.000 1.269 41 P CA -0.499 62.666 63.100 0.109 0.000 0.787 41 P CB 0.843 32.554 31.700 0.019 0.000 0.920 42 I N 2.993 123.683 120.570 0.199 0.000 2.362 42 I HA 0.259 4.429 4.170 -0.000 0.000 0.289 42 I C 0.821 177.071 176.117 0.222 0.000 0.994 42 I CA -0.498 60.888 61.300 0.142 0.000 1.158 42 I CB 1.887 39.961 38.000 0.122 0.000 1.315 42 I HN 0.280 nan 8.210 nan 0.000 0.451 43 Q N 7.408 127.279 119.800 0.119 0.000 3.008 43 Q HA 0.519 4.859 4.340 -0.000 0.000 0.307 43 Q C -1.392 174.569 176.000 -0.066 0.000 1.273 43 Q CA -0.110 55.701 55.803 0.013 0.000 1.091 43 Q CB 0.282 28.833 28.738 -0.311 0.000 1.393 43 Q HN 0.614 nan 8.270 nan 0.000 0.521 44 L N -0.510 120.705 121.223 -0.014 0.000 2.359 44 L HA 0.847 5.187 4.340 -0.000 0.000 0.256 44 L C 0.003 176.880 176.870 0.011 0.000 1.026 44 L CA -1.268 53.557 54.840 -0.025 0.000 0.828 44 L CB 2.359 44.385 42.059 -0.056 0.000 1.406 44 L HN 0.309 nan 8.230 nan 0.000 0.413 45 G N -0.534 108.288 108.800 0.037 0.000 2.574 45 G HA2 0.696 4.656 3.960 -0.000 0.000 0.299 45 G HA3 0.696 4.656 3.960 -0.000 0.000 0.299 45 G C -0.850 174.105 174.900 0.093 0.000 1.298 45 G CA -0.420 44.696 45.100 0.026 0.000 0.952 45 G HN 0.484 nan 8.290 nan 0.000 0.477 46 F N -1.081 118.829 119.950 -0.067 0.000 2.216 46 F HA -0.382 4.145 4.527 -0.000 0.000 0.313 46 F C 2.493 178.307 175.800 0.023 0.000 1.030 46 F CA 1.959 59.800 58.000 -0.266 0.000 0.956 46 F CB -0.770 37.919 39.000 -0.518 0.000 4.025 46 F HN 0.652 nan 8.300 nan 0.000 0.164 47 E N 0.649 120.976 120.200 0.212 0.000 2.118 47 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 47 E C 1.650 178.358 176.600 0.180 0.000 0.992 47 E CA 1.781 58.331 56.400 0.250 0.000 0.804 47 E CB -0.353 29.455 29.700 0.180 0.000 0.741 47 E HN 0.538 nan 8.360 nan 0.000 0.458 48 K N 0.910 121.392 120.400 0.136 0.000 2.057 48 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 48 K C 2.378 179.057 176.600 0.131 0.000 1.050 48 K CA 1.081 57.431 56.287 0.105 0.000 0.935 48 K CB -0.202 32.333 32.500 0.059 0.000 0.715 48 K HN 0.130 nan 8.250 nan 0.000 0.439 49 A N 1.214 124.112 122.820 0.131 0.000 1.877 49 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 49 A C 2.412 180.116 177.584 0.199 0.000 1.186 49 A CA 1.495 53.623 52.037 0.152 0.000 0.620 49 A CB -0.759 18.302 19.000 0.102 0.000 0.822 49 A HN 0.064 nan 8.150 nan 0.000 0.443 50 V N -0.128 119.904 119.914 0.198 0.000 2.287 50 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 50 V C 2.768 178.950 176.094 0.147 0.000 1.053 50 V CA 2.545 64.950 62.300 0.176 0.000 1.027 50 V CB -1.386 30.556 31.823 0.199 0.000 0.646 50 V HN 0.629 nan 8.190 nan 0.000 0.447 51 T N -0.826 113.819 114.554 0.152 0.000 2.652 51 T HA -0.296 4.054 4.350 -0.000 0.000 0.267 51 T C 1.747 176.524 174.700 0.128 0.000 1.039 51 T CA 2.375 64.550 62.100 0.124 0.000 1.153 51 T CB -0.486 68.453 68.868 0.119 0.000 0.863 51 T HN 0.609 nan 8.240 nan 0.000 0.428 52 Y N 1.366 121.685 120.300 0.032 0.000 2.165 52 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 52 Y C 2.057 177.955 175.900 -0.002 0.000 1.155 52 Y CA 1.141 59.241 58.100 0.000 0.000 1.164 52 Y CB -0.376 38.072 38.460 -0.020 0.000 0.978 52 Y HN 0.178 nan 8.280 nan 0.000 0.513 53 I N -0.073 120.515 120.570 0.030 0.000 2.202 53 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 53 I C 2.498 178.639 176.117 0.040 0.000 1.091 53 I CA 1.244 62.557 61.300 0.020 0.000 1.368 53 I CB -0.424 37.701 38.000 0.208 0.000 1.058 53 I HN 0.144 nan 8.210 nan 0.000 0.410 54 R N 0.827 121.354 120.500 0.046 0.000 2.081 54 R HA -0.210 4.130 4.340 -0.000 0.000 0.235 54 R C 2.326 178.625 176.300 -0.002 0.000 1.131 54 R CA 1.342 57.464 56.100 0.036 0.000 0.960 54 R CB -0.385 29.937 30.300 0.037 0.000 0.856 54 R HN 0.344 nan 8.270 nan 0.000 0.436 55 K N 1.369 121.741 120.400 -0.047 0.000 2.032 55 K HA -0.197 4.123 4.320 -0.000 0.000 0.209 55 K C 2.070 178.596 176.600 -0.125 0.000 1.048 55 K CA 1.549 57.789 56.287 -0.078 0.000 0.927 55 K CB 0.004 32.453 32.500 -0.086 0.000 0.712 55 K HN -0.023 nan 8.250 nan 0.000 0.441 56 K N 0.573 120.825 120.400 -0.247 0.000 2.097 56 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 56 K C 2.153 178.776 176.600 0.038 0.000 1.050 56 K CA 0.911 57.040 56.287 -0.263 0.000 0.938 56 K CB -0.026 32.078 32.500 -0.660 0.000 0.718 56 K HN 0.145 nan 8.250 nan 0.000 0.442 57 L N 0.473 121.785 121.223 0.148 0.000 2.261 57 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 57 L C 2.289 179.202 176.870 0.072 0.000 1.114 57 L CA 0.957 55.899 54.840 0.170 0.000 0.777 57 L CB -0.338 41.791 42.059 0.118 0.000 0.910 57 L HN 0.248 nan 8.230 nan 0.000 0.440 58 A N -0.595 122.246 122.820 0.035 0.000 2.070 58 A HA -0.167 4.153 4.320 -0.000 0.000 0.220 58 A C 1.889 179.485 177.584 0.020 0.000 1.159 58 A CA 1.690 53.737 52.037 0.017 0.000 0.656 58 A CB -0.233 18.769 19.000 0.004 0.000 0.800 58 A HN 0.527 nan 8.150 nan 0.000 0.453 59 N N -1.340 117.379 118.700 0.030 0.000 2.129 59 N HA 0.095 4.835 4.740 -0.000 0.000 0.222 59 N C -0.584 174.959 175.510 0.055 0.000 1.303 59 N CA 0.118 53.186 53.050 0.030 0.000 0.897 59 N CB 0.986 39.483 38.487 0.015 0.000 1.093 59 N HN 0.547 nan 8.380 nan 0.000 0.501 60 E N 1.074 121.334 120.200 0.101 0.000 2.288 60 E HA 0.300 4.650 4.350 -0.000 0.000 0.268 60 E C -0.465 176.212 176.600 0.128 0.000 0.885 60 E CA -0.750 55.744 56.400 0.157 0.000 0.767 60 E CB 2.558 32.433 29.700 0.291 0.000 1.220 60 E HN 0.155 nan 8.360 nan 0.000 0.427 61 R N 0.420 120.949 120.500 0.049 0.000 2.543 61 R HA 0.655 4.995 4.340 -0.000 0.000 0.268 61 R C -0.840 175.304 176.300 -0.260 0.000 1.067 61 R CA -0.515 55.537 56.100 -0.080 0.000 1.142 61 R CB 1.243 31.496 30.300 -0.079 0.000 1.110 61 R HN 0.497 nan 8.270 nan 0.000 0.549 62 C N 2.033 121.047 119.300 -0.477 0.000 2.752 62 C HA 0.334 4.794 4.460 -0.000 0.000 0.360 62 C C 0.077 174.757 174.990 -0.518 0.000 1.081 62 C CA -0.596 57.917 59.018 -0.843 0.000 1.272 62 C CB 1.564 28.204 27.740 -1.833 0.000 1.754 62 C HN 1.029 nan 8.230 nan 0.000 0.483 63 D N 2.445 122.602 120.400 -0.404 0.000 2.213 63 D HA 0.255 4.895 4.640 -0.000 0.000 0.205 63 D C 0.691 176.838 176.300 -0.256 0.000 0.961 63 D CA 1.278 55.121 54.000 -0.262 0.000 0.853 63 D CB 0.721 41.410 40.800 -0.185 0.000 0.967 63 D HN 0.891 nan 8.370 nan 0.000 0.496 64 A N 0.115 122.749 122.820 -0.310 0.000 2.604 64 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 64 A C -1.446 175.979 177.584 -0.266 0.000 1.067 64 A CA -0.584 51.299 52.037 -0.257 0.000 0.683 64 A CB 1.224 20.090 19.000 -0.223 0.000 1.281 64 A HN -0.001 nan 8.150 nan 0.000 0.407 65 I N 1.508 121.958 120.570 -0.200 0.000 2.474 65 I HA 0.486 4.656 4.170 -0.000 0.000 0.294 65 I C -0.758 175.232 176.117 -0.212 0.000 1.005 65 I CA -0.569 60.649 61.300 -0.137 0.000 1.113 65 I CB 1.855 39.834 38.000 -0.035 0.000 1.289 65 I HN 0.508 nan 8.210 nan 0.000 0.436 66 I N 5.421 125.814 120.570 -0.295 0.000 2.362 66 I HA 0.724 4.894 4.170 -0.000 0.000 0.289 66 I C -0.069 175.881 176.117 -0.279 0.000 0.994 66 I CA -0.200 60.840 61.300 -0.432 0.000 1.158 66 I CB 1.644 39.124 38.000 -0.867 0.000 1.315 66 I HN 0.657 nan 8.210 nan 0.000 0.451 67 A N 4.821 127.569 122.820 -0.120 0.000 2.567 67 A HA 1.015 5.335 4.320 -0.000 0.000 0.289 67 A C -1.539 176.080 177.584 0.058 0.000 1.177 67 A CA -0.509 51.563 52.037 0.058 0.000 0.694 67 A CB 1.914 20.924 19.000 0.017 0.000 1.292 67 A HN 0.818 nan 8.150 nan 0.000 0.425 68 A N -1.369 121.471 122.820 0.033 0.000 2.609 68 A HA 0.929 5.249 4.320 -0.000 0.000 0.291 68 A C 0.693 178.275 177.584 -0.004 0.000 1.096 68 A CA 0.421 52.444 52.037 -0.024 0.000 0.684 68 A CB 0.444 19.305 19.000 -0.232 0.000 1.282 68 A HN 2.888 nan 8.150 nan 0.000 0.412 69 G N 0.466 109.320 108.800 0.090 0.000 2.582 69 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.288 69 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.288 69 G C 1.167 176.123 174.900 0.093 0.000 1.247 69 G CA 1.376 46.556 45.100 0.133 0.000 0.972 69 G HN 2.139 nan 8.290 nan 0.000 0.557 70 S N 0.170 115.931 115.700 0.101 0.000 2.470 70 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 70 S C 1.853 176.480 174.600 0.044 0.000 1.006 70 S CA 1.398 59.694 58.200 0.161 0.000 0.934 70 S CB -0.139 63.203 63.200 0.236 0.000 0.778 70 S HN 0.845 nan 8.310 nan 0.000 0.517 71 N N 2.549 121.109 118.700 -0.232 0.000 2.058 71 N HA -0.038 4.702 4.740 -0.000 0.000 0.191 71 N C 1.895 177.237 175.510 -0.280 0.000 1.037 71 N CA 1.901 54.504 53.050 -0.744 0.000 0.848 71 N CB -1.144 36.968 38.487 -0.626 0.000 1.021 71 N HN 0.403 nan 8.380 nan 0.000 0.422 72 G N -0.004 108.729 108.800 -0.111 0.000 2.459 72 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.217 72 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.217 72 G C 1.640 176.544 174.900 0.008 0.000 1.183 72 G CA 1.448 46.529 45.100 -0.031 0.000 0.776 72 G HN 0.540 nan 8.290 nan 0.000 0.552 73 A N 0.009 122.854 122.820 0.043 0.000 1.892 73 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 73 A C 2.250 179.889 177.584 0.093 0.000 1.188 73 A CA 1.979 54.060 52.037 0.072 0.000 0.631 73 A CB -0.803 18.263 19.000 0.110 0.000 0.822 73 A HN 0.538 nan 8.150 nan 0.000 0.447 74 Y N 0.365 120.660 120.300 -0.007 0.000 2.145 74 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 74 Y C 2.032 177.925 175.900 -0.011 0.000 1.145 74 Y CA 1.915 60.027 58.100 0.019 0.000 1.148 74 Y CB -0.240 38.243 38.460 0.038 0.000 0.981 74 Y HN 0.228 nan 8.280 nan 0.000 0.507 75 L N 0.159 121.423 121.223 0.068 0.000 2.046 75 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 75 L C 2.561 179.397 176.870 -0.056 0.000 1.077 75 L CA 1.872 56.713 54.840 0.001 0.000 0.747 75 L CB -0.622 41.455 42.059 0.031 0.000 0.896 75 L HN 0.151 nan 8.230 nan 0.000 0.432 76 K N 0.483 120.859 120.400 -0.041 0.000 2.032 76 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 76 K C 2.232 178.792 176.600 -0.065 0.000 1.048 76 K CA 1.925 58.185 56.287 -0.046 0.000 0.927 76 K CB -0.095 32.387 32.500 -0.029 0.000 0.712 76 K HN 0.346 nan 8.250 nan 0.000 0.441 77 S N -0.295 115.353 115.700 -0.087 0.000 2.507 77 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 77 S C 1.642 176.164 174.600 -0.131 0.000 0.988 77 S CA 0.569 58.710 58.200 -0.099 0.000 0.944 77 S CB -0.022 63.120 63.200 -0.097 0.000 0.762 77 S HN 0.315 nan 8.310 nan 0.000 0.526 78 R N -0.636 119.767 120.500 -0.161 0.000 2.419 78 R HA 0.480 4.820 4.340 -0.000 0.000 0.235 78 R C -0.297 175.953 176.300 -0.083 0.000 0.899 78 R CA -0.029 55.975 56.100 -0.160 0.000 1.048 78 R CB 0.410 30.535 30.300 -0.291 0.000 1.182 78 R HN 0.339 nan 8.270 nan 0.000 0.544 79 L N -0.297 120.889 121.223 -0.063 0.000 2.322 79 L HA 0.320 4.660 4.340 -0.000 0.000 0.269 79 L C 1.025 177.871 176.870 -0.041 0.000 1.012 79 L CA -0.388 54.431 54.840 -0.034 0.000 0.815 79 L CB 2.115 44.167 42.059 -0.011 0.000 1.295 79 L HN -0.018 nan 8.230 nan 0.000 0.438 80 S N -0.935 114.743 115.700 -0.038 0.000 2.502 80 S HA 0.121 4.591 4.470 -0.000 0.000 0.215 80 S C 0.505 175.069 174.600 -0.060 0.000 1.009 80 S CA -0.364 57.809 58.200 -0.045 0.000 0.908 80 S CB 0.110 63.287 63.200 -0.038 0.000 0.801 80 S HN 0.230 nan 8.310 nan 0.000 0.505 81 V N 4.508 124.380 119.914 -0.070 0.000 2.673 81 V HA 0.186 4.306 4.120 -0.000 0.000 0.303 81 V C -2.230 173.806 176.094 -0.097 0.000 1.046 81 V CA -1.431 60.805 62.300 -0.107 0.000 1.126 81 V CB -0.197 31.536 31.823 -0.150 0.000 0.934 81 V HN 0.234 nan 8.190 nan 0.000 0.487 82 P HA 0.053 nan 4.420 nan 0.000 0.262 82 P C -0.694 176.542 177.300 -0.106 0.000 1.182 82 P CA 0.278 63.320 63.100 -0.098 0.000 0.761 82 P CB 0.280 31.916 31.700 -0.106 0.000 0.795 83 V N 6.146 126.007 119.914 -0.087 0.000 2.378 83 V HA 0.282 4.402 4.120 -0.000 0.000 0.288 83 V C 0.423 176.460 176.094 -0.096 0.000 1.016 83 V CA -0.472 61.775 62.300 -0.089 0.000 0.840 83 V CB 1.287 33.074 31.823 -0.060 0.000 0.994 83 V HN 0.370 nan 8.190 nan 0.000 0.431 84 I N 6.184 126.673 120.570 -0.135 0.000 2.291 84 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 84 I C -0.273 175.770 176.117 -0.122 0.000 1.064 84 I CA -0.177 61.039 61.300 -0.140 0.000 1.269 84 I CB 1.036 38.912 38.000 -0.206 0.000 1.418 84 I HN 0.383 nan 8.210 nan 0.000 0.485 85 L N 8.951 130.133 121.223 -0.069 0.000 2.265 85 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 85 L C -0.238 176.624 176.870 -0.013 0.000 1.058 85 L CA -0.073 54.748 54.840 -0.033 0.000 0.809 85 L CB 0.537 42.592 42.059 -0.007 0.000 1.179 85 L HN 0.362 nan 8.230 nan 0.000 0.429 86 I N 6.098 126.672 120.570 0.007 0.000 2.352 86 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 86 I C 0.161 176.357 176.117 0.132 0.000 1.036 86 I CA -0.278 61.056 61.300 0.057 0.000 1.336 86 I CB 0.251 38.290 38.000 0.065 0.000 1.407 86 I HN 0.488 nan 8.210 nan 0.000 0.497 87 K N 7.763 128.235 120.400 0.120 0.000 2.221 87 K HA 0.478 4.798 4.320 -0.000 0.000 0.258 87 K C -2.432 174.220 176.600 0.087 0.000 0.944 87 K CA -1.742 54.620 56.287 0.125 0.000 0.823 87 K CB 1.696 34.237 32.500 0.069 0.000 1.113 87 K HN 0.319 nan 8.250 nan 0.000 0.431 88 P HA -0.010 nan 4.420 nan 0.000 0.267 88 P C -0.605 176.652 177.300 -0.071 0.000 1.205 88 P CA -0.140 62.876 63.100 -0.140 0.000 0.765 88 P CB 0.579 32.082 31.700 -0.328 0.000 0.828 89 S N 1.165 116.827 115.700 -0.063 0.000 2.508 89 S HA 0.414 4.884 4.470 -0.000 0.000 0.284 89 S C 1.734 176.317 174.600 -0.028 0.000 1.192 89 S CA -0.212 57.977 58.200 -0.017 0.000 1.070 89 S CB 1.374 64.587 63.200 0.022 0.000 1.004 89 S HN 0.572 nan 8.310 nan 0.000 0.493 90 G N 1.522 110.323 108.800 0.002 0.000 2.574 90 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.220 90 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.220 90 G C 1.071 175.972 174.900 0.002 0.000 1.173 90 G CA 1.341 46.440 45.100 -0.000 0.000 0.772 90 G HN 0.827 nan 8.290 nan 0.000 0.585 91 Y N 1.406 121.637 120.300 -0.115 0.000 2.242 91 Y HA -0.056 4.494 4.550 -0.000 0.000 0.291 91 Y C 2.331 178.170 175.900 -0.102 0.000 1.137 91 Y CA 1.465 59.484 58.100 -0.135 0.000 1.181 91 Y CB -0.353 38.056 38.460 -0.085 0.000 0.989 91 Y HN 0.293 nan 8.280 nan 0.000 0.527 92 D N -0.926 119.384 120.400 -0.150 0.000 2.183 92 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 92 D C 2.203 178.417 176.300 -0.142 0.000 0.969 92 D CA 1.078 54.940 54.000 -0.229 0.000 0.842 92 D CB 0.332 41.014 40.800 -0.197 0.000 0.957 92 D HN 0.295 nan 8.370 nan 0.000 0.484 93 V N 1.272 121.120 119.914 -0.110 0.000 2.343 93 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 93 V C 2.668 178.750 176.094 -0.019 0.000 1.051 93 V CA 1.133 63.398 62.300 -0.058 0.000 1.036 93 V CB -0.363 31.417 31.823 -0.072 0.000 0.654 93 V HN 0.230 nan 8.190 nan 0.000 0.451 94 L N -0.816 120.357 121.223 -0.084 0.000 2.027 94 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 94 L C 2.682 179.505 176.870 -0.080 0.000 1.074 94 L CA 1.573 56.336 54.840 -0.129 0.000 0.745 94 L CB -0.643 41.229 42.059 -0.311 0.000 0.898 94 L HN 0.332 nan 8.230 nan 0.000 0.433 95 Q N -0.755 118.988 119.800 -0.094 0.000 2.112 95 Q HA -0.251 4.089 4.340 -0.000 0.000 0.206 95 Q C 2.195 178.222 176.000 0.045 0.000 0.987 95 Q CA 1.986 57.749 55.803 -0.067 0.000 0.858 95 Q CB -0.212 28.421 28.738 -0.174 0.000 0.905 95 Q HN 0.426 nan 8.270 nan 0.000 0.420 96 F N 0.547 120.429 119.950 -0.112 0.000 2.098 96 F HA -0.176 4.351 4.527 -0.000 0.000 0.294 96 F C 2.079 177.850 175.800 -0.048 0.000 1.107 96 F CA 0.727 58.686 58.000 -0.068 0.000 1.234 96 F CB -0.004 38.961 39.000 -0.059 0.000 1.002 96 F HN -0.012 nan 8.300 nan 0.000 0.472 97 L N -0.220 121.050 121.223 0.079 0.000 2.103 97 L HA -0.344 3.996 4.340 -0.000 0.000 0.215 97 L C 2.536 179.381 176.870 -0.042 0.000 1.080 97 L CA 1.360 56.203 54.840 0.004 0.000 0.764 97 L CB -0.935 41.132 42.059 0.013 0.000 0.890 97 L HN 0.224 nan 8.230 nan 0.000 0.435 98 A N 0.588 123.379 122.820 -0.048 0.000 1.975 98 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 98 A C 2.252 179.790 177.584 -0.078 0.000 1.170 98 A CA 1.270 53.275 52.037 -0.053 0.000 0.656 98 A CB -0.255 18.720 19.000 -0.042 0.000 0.821 98 A HN 0.504 nan 8.150 nan 0.000 0.449 99 K N 0.222 120.547 120.400 -0.125 0.000 2.063 99 K HA 0.011 4.331 4.320 -0.000 0.000 0.208 99 K C 1.777 178.279 176.600 -0.165 0.000 1.048 99 K CA 1.751 57.938 56.287 -0.168 0.000 0.928 99 K CB -0.580 31.744 32.500 -0.292 0.000 0.713 99 K HN 0.213 nan 8.250 nan 0.000 0.442 100 A N 0.675 123.383 122.820 -0.188 0.000 2.119 100 A HA 0.227 4.547 4.320 -0.000 0.000 0.217 100 A C 1.698 179.235 177.584 -0.079 0.000 1.153 100 A CA 0.707 52.658 52.037 -0.142 0.000 0.692 100 A CB -0.825 18.088 19.000 -0.144 0.000 0.799 100 A HN 0.723 nan 8.150 nan 0.000 0.458 101 G N -0.890 107.872 108.800 -0.064 0.000 2.198 101 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.257 101 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.257 101 G C 0.520 175.406 174.900 -0.023 0.000 1.042 101 G CA 0.791 45.869 45.100 -0.036 0.000 0.791 101 G HN 0.530 nan 8.290 nan 0.000 0.502 102 K N -1.150 119.236 120.400 -0.023 0.000 2.402 102 K HA 0.374 4.694 4.320 -0.000 0.000 0.204 102 K C 2.114 178.717 176.600 0.006 0.000 1.056 102 K CA -0.189 56.094 56.287 -0.007 0.000 1.069 102 K CB 0.169 32.666 32.500 -0.006 0.000 0.888 102 K HN 0.210 nan 8.250 nan 0.000 0.546 103 L N 1.205 122.429 121.223 0.002 0.000 2.079 103 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 103 L C 1.268 178.156 176.870 0.030 0.000 1.081 103 L CA 1.974 56.822 54.840 0.014 0.000 0.752 103 L CB -0.369 41.689 42.059 -0.001 0.000 0.896 103 L HN 0.048 nan 8.230 nan 0.000 0.433 104 T N -0.999 113.569 114.554 0.024 0.000 3.188 104 T HA 0.186 4.536 4.350 -0.000 0.000 0.250 104 T C 0.915 175.633 174.700 0.030 0.000 1.077 104 T CA 0.117 62.236 62.100 0.033 0.000 0.967 104 T CB -0.093 68.793 68.868 0.030 0.000 1.006 104 T HN 0.206 nan 8.240 nan 0.000 0.552 105 S N 1.056 116.771 115.700 0.026 0.000 2.690 105 S HA 0.437 4.907 4.470 -0.000 0.000 0.285 105 S C 0.410 175.028 174.600 0.029 0.000 1.135 105 S CA -0.711 57.503 58.200 0.024 0.000 1.020 105 S CB 1.114 64.324 63.200 0.017 0.000 1.159 105 S HN 0.224 nan 8.310 nan 0.000 0.534 106 S N 1.637 117.352 115.700 0.026 0.000 2.411 106 S HA 0.374 4.844 4.470 -0.000 0.000 0.304 106 S C -0.610 174.007 174.600 0.029 0.000 1.098 106 S CA -0.585 57.632 58.200 0.028 0.000 1.068 106 S CB -0.941 62.273 63.200 0.024 0.000 1.032 106 S HN 0.360 nan 8.310 nan 0.000 0.511 107 I N 4.038 124.629 120.570 0.035 0.000 2.493 107 I HA 0.515 4.685 4.170 -0.000 0.000 0.298 107 I C 0.907 177.045 176.117 0.036 0.000 0.998 107 I CA -0.657 60.665 61.300 0.035 0.000 1.137 107 I CB 1.211 39.235 38.000 0.040 0.000 1.310 107 I HN 0.656 nan 8.210 nan 0.000 0.445 108 G N 4.402 113.222 108.800 0.033 0.000 2.420 108 G HA2 0.631 4.591 3.960 -0.000 0.000 0.331 108 G HA3 0.631 4.591 3.960 -0.000 0.000 0.331 108 G C -1.277 173.644 174.900 0.034 0.000 1.168 108 G CA -0.378 44.742 45.100 0.033 0.000 0.936 108 G HN 0.319 nan 8.290 nan 0.000 0.479 109 V N 1.559 121.495 119.914 0.037 0.000 2.483 109 V HA 0.479 4.599 4.120 -0.000 0.000 0.297 109 V C -0.484 175.640 176.094 0.050 0.000 1.027 109 V CA -0.673 61.648 62.300 0.035 0.000 0.855 109 V CB 1.603 33.442 31.823 0.028 0.000 0.995 109 V HN 0.587 nan 8.190 nan 0.000 0.424 110 V N 4.000 123.952 119.914 0.064 0.000 2.407 110 V HA 0.714 4.834 4.120 -0.000 0.000 0.291 110 V C 0.148 176.359 176.094 0.196 0.000 1.018 110 V CA -0.384 61.987 62.300 0.118 0.000 0.842 110 V CB 1.826 33.696 31.823 0.079 0.000 0.996 110 V HN 0.992 nan 8.190 nan 0.000 0.426 111 T N 0.963 115.652 114.554 0.225 0.000 2.916 111 T HA 0.586 4.936 4.350 -0.000 0.000 0.292 111 T C -0.730 174.068 174.700 0.163 0.000 1.055 111 T CA -0.710 61.513 62.100 0.204 0.000 1.009 111 T CB 1.631 70.543 68.868 0.074 0.000 1.118 111 T HN 0.470 nan 8.240 nan 0.000 0.497 112 Y N 1.759 122.024 120.300 -0.058 0.000 2.569 112 Y HA 0.187 4.737 4.550 -0.000 0.000 0.332 112 Y C 1.678 177.445 175.900 -0.223 0.000 1.120 112 Y CA 0.882 58.757 58.100 -0.374 0.000 1.416 112 Y CB 0.258 38.572 38.460 -0.242 0.000 1.210 112 Y HN 1.104 nan 8.280 nan 0.000 0.528 113 Q N 1.474 120.788 119.800 -0.809 0.000 3.595 113 Q HA -0.324 4.016 4.340 -0.000 0.000 0.208 113 Q C -0.939 174.899 176.000 -0.270 0.000 2.563 113 Q CA 2.265 57.688 55.803 -0.633 0.000 0.537 113 Q CB -0.711 27.599 28.738 -0.712 0.000 0.475 113 Q HN 0.877 nan 8.270 nan 0.000 0.677 114 E N -0.501 119.602 120.200 -0.161 0.000 2.390 114 E HA 0.440 4.790 4.350 -0.000 0.000 0.277 114 E C -0.957 175.628 176.600 -0.026 0.000 0.939 114 E CA -0.084 56.273 56.400 -0.072 0.000 0.769 114 E CB 1.869 31.540 29.700 -0.048 0.000 1.251 114 E HN 0.291 nan 8.360 nan 0.000 0.450 115 T N -1.333 113.217 114.554 -0.007 0.000 2.816 115 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 115 T C 0.351 175.058 174.700 0.012 0.000 0.993 115 T CA -0.625 61.482 62.100 0.011 0.000 0.994 115 T CB 0.377 69.256 68.868 0.019 0.000 1.025 115 T HN 0.323 nan 8.240 nan 0.000 0.529 116 I N 3.140 123.720 120.570 0.017 0.000 2.304 116 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 116 I C -1.232 174.904 176.117 0.031 0.000 1.018 116 I CA -2.628 58.682 61.300 0.017 0.000 1.260 116 I CB 1.955 39.958 38.000 0.004 0.000 1.390 116 I HN 0.555 nan 8.210 nan 0.000 0.475 117 P HA -0.181 nan 4.420 nan 0.000 0.217 117 P C 1.351 178.685 177.300 0.058 0.000 1.150 117 P CA 1.185 64.310 63.100 0.041 0.000 0.832 117 P CB 0.331 32.050 31.700 0.032 0.000 0.787 118 A N 0.116 122.969 122.820 0.055 0.000 1.933 118 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 118 A C 2.438 180.081 177.584 0.098 0.000 1.175 118 A CA 1.324 53.403 52.037 0.071 0.000 0.628 118 A CB -1.587 17.444 19.000 0.051 0.000 0.814 118 A HN 0.132 nan 8.150 nan 0.000 0.444 119 L N -0.591 120.676 121.223 0.073 0.000 2.072 119 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 119 L C 2.504 179.456 176.870 0.137 0.000 1.079 119 L CA 0.951 55.848 54.840 0.094 0.000 0.752 119 L CB -0.372 41.716 42.059 0.049 0.000 0.906 119 L HN 0.261 nan 8.230 nan 0.000 0.436 120 V N -0.060 119.914 119.914 0.100 0.000 2.407 120 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 120 V C 2.701 178.861 176.094 0.110 0.000 1.055 120 V CA 1.665 64.020 62.300 0.092 0.000 1.049 120 V CB -0.924 30.935 31.823 0.060 0.000 0.662 120 V HN 0.472 nan 8.190 nan 0.000 0.455 121 A N -0.577 122.319 122.820 0.126 0.000 1.902 121 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 121 A C 2.108 179.804 177.584 0.186 0.000 1.181 121 A CA 1.856 53.971 52.037 0.130 0.000 0.623 121 A CB -0.651 18.425 19.000 0.126 0.000 0.818 121 A HN 0.481 nan 8.150 nan 0.000 0.443 122 F N 0.474 120.481 119.950 0.095 0.000 2.163 122 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 122 F C 2.588 178.497 175.800 0.182 0.000 1.094 122 F CA 2.017 60.112 58.000 0.159 0.000 1.290 122 F CB -0.328 38.743 39.000 0.119 0.000 1.017 122 F HN 0.384 nan 8.300 nan 0.000 0.483 123 Q N 1.088 121.066 119.800 0.296 0.000 2.062 123 Q HA -0.266 4.074 4.340 -0.000 0.000 0.209 123 Q C 2.071 178.128 176.000 0.095 0.000 0.996 123 Q CA 2.219 58.131 55.803 0.181 0.000 0.859 123 Q CB -0.510 28.312 28.738 0.140 0.000 0.920 123 Q HN 0.124 nan 8.270 nan 0.000 0.415 124 K N -0.323 120.117 120.400 0.066 0.000 2.032 124 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 124 K C 2.256 178.831 176.600 -0.042 0.000 1.048 124 K CA 1.931 58.227 56.287 0.015 0.000 0.927 124 K CB -0.821 31.687 32.500 0.014 0.000 0.712 124 K HN 0.446 nan 8.250 nan 0.000 0.441 125 T N 0.511 115.018 114.554 -0.079 0.000 2.684 125 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 125 T C 1.703 176.174 174.700 -0.380 0.000 1.036 125 T CA 1.428 63.387 62.100 -0.235 0.000 1.148 125 T CB -0.253 68.451 68.868 -0.273 0.000 0.863 125 T HN 0.116 nan 8.240 nan 0.000 0.436 126 F N 0.813 120.590 119.950 -0.288 0.000 2.749 126 F HA 0.333 4.860 4.527 -0.000 0.000 0.300 126 F C 0.989 176.728 175.800 -0.102 0.000 1.103 126 F CA -0.441 57.419 58.000 -0.233 0.000 1.342 126 F CB -0.152 38.642 39.000 -0.344 0.000 1.098 126 F HN -0.003 nan 8.300 nan 0.000 0.586 127 N N 2.128 120.862 118.700 0.056 0.000 2.686 127 N HA -0.201 4.539 4.740 -0.000 0.000 0.261 127 N C -0.326 175.235 175.510 0.086 0.000 1.001 127 N CA 0.497 53.579 53.050 0.054 0.000 0.764 127 N CB -1.132 37.364 38.487 0.015 0.000 0.898 127 N HN 0.263 nan 8.380 nan 0.000 0.544 128 L N 0.146 121.440 121.223 0.118 0.000 2.543 128 L HA 0.315 4.655 4.340 -0.000 0.000 0.231 128 L C 1.220 178.140 176.870 0.083 0.000 1.194 128 L CA -0.517 54.390 54.840 0.111 0.000 0.823 128 L CB 0.363 42.508 42.059 0.143 0.000 1.374 128 L HN -0.002 nan 8.230 nan 0.000 0.507 129 R N 0.965 121.507 120.500 0.071 0.000 3.070 129 R HA 0.400 4.740 4.340 -0.000 0.000 0.252 129 R C -1.140 175.196 176.300 0.061 0.000 1.370 129 R CA 0.107 56.242 56.100 0.057 0.000 1.482 129 R CB -0.101 30.226 30.300 0.045 0.000 1.220 129 R HN 0.343 nan 8.270 nan 0.000 0.622 130 L N 1.632 122.898 121.223 0.071 0.000 2.387 130 L HA 0.255 4.595 4.340 -0.000 0.000 0.259 130 L C -0.530 176.377 176.870 0.061 0.000 1.050 130 L CA -0.627 54.256 54.840 0.072 0.000 0.922 130 L CB 1.052 43.170 42.059 0.099 0.000 1.280 130 L HN 0.307 nan 8.230 nan 0.000 0.449 131 D N 3.295 123.724 120.400 0.049 0.000 2.336 131 D HA 0.152 4.792 4.640 -0.000 0.000 0.249 131 D C -0.461 175.865 176.300 0.043 0.000 1.213 131 D CA 0.129 54.154 54.000 0.043 0.000 0.870 131 D CB 0.760 41.581 40.800 0.036 0.000 1.076 131 D HN 0.379 nan 8.370 nan 0.000 0.483 132 Q N 3.277 123.104 119.800 0.045 0.000 2.322 132 Q HA 0.602 4.941 4.340 -0.000 0.000 0.265 132 Q C -0.165 175.861 176.000 0.044 0.000 0.985 132 Q CA -0.629 55.201 55.803 0.045 0.000 0.849 132 Q CB 2.394 31.160 28.738 0.046 0.000 1.274 132 Q HN 0.294 nan 8.270 nan 0.000 0.449 133 R N 0.321 120.853 120.500 0.053 0.000 2.855 133 R HA 0.659 4.999 4.340 -0.000 0.000 0.266 133 R C -0.989 175.361 176.300 0.082 0.000 1.034 133 R CA -0.637 55.499 56.100 0.060 0.000 0.944 133 R CB 2.164 32.502 30.300 0.063 0.000 1.219 133 R HN 0.761 nan 8.270 nan 0.000 0.474 134 S N 0.015 115.765 115.700 0.083 0.000 2.632 134 S HA 0.750 5.220 4.470 -0.000 0.000 0.289 134 S C -1.375 173.321 174.600 0.160 0.000 1.115 134 S CA -0.753 57.502 58.200 0.091 0.000 0.889 134 S CB 1.678 64.864 63.200 -0.023 0.000 1.116 134 S HN 0.641 nan 8.310 nan 0.000 0.486 135 Y N -0.703 119.586 120.300 -0.019 0.000 2.609 135 Y HA 0.696 5.246 4.550 -0.000 0.000 0.336 135 Y C -0.816 175.061 175.900 -0.038 0.000 1.129 135 Y CA -1.248 56.852 58.100 -0.000 0.000 1.040 135 Y CB 0.343 38.834 38.460 0.052 0.000 1.310 135 Y HN 0.462 nan 8.280 nan 0.000 0.460 136 I N 0.250 120.739 120.570 -0.135 0.000 3.673 136 I HA 0.112 4.282 4.170 -0.000 0.000 0.281 136 I C 0.834 177.070 176.117 0.197 0.000 1.182 136 I CA 0.693 61.895 61.300 -0.164 0.000 1.391 136 I CB 0.238 38.170 38.000 -0.114 0.000 1.383 136 I HN 0.768 nan 8.210 nan 0.000 0.456 137 T N 0.097 114.810 114.554 0.266 0.000 2.936 137 T HA 0.160 4.510 4.350 -0.000 0.000 0.282 137 T C 1.061 175.941 174.700 0.301 0.000 1.003 137 T CA -0.329 61.920 62.100 0.249 0.000 1.005 137 T CB 1.996 70.943 68.868 0.132 0.000 1.097 137 T HN 0.273 nan 8.240 nan 0.000 0.532 138 E N 0.756 121.063 120.200 0.179 0.000 2.072 138 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 138 E C 1.598 178.229 176.600 0.052 0.000 0.985 138 E CA 1.566 58.024 56.400 0.096 0.000 0.801 138 E CB 0.014 29.749 29.700 0.058 0.000 0.750 138 E HN 0.758 nan 8.360 nan 0.000 0.452 139 E N 0.502 120.739 120.200 0.061 0.000 2.070 139 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 139 E C 1.867 178.498 176.600 0.053 0.000 1.004 139 E CA 1.649 58.076 56.400 0.045 0.000 0.805 139 E CB -0.041 29.685 29.700 0.043 0.000 0.744 139 E HN 0.332 nan 8.360 nan 0.000 0.451 140 D N 0.144 120.604 120.400 0.100 0.000 2.092 140 D HA -0.171 4.469 4.640 -0.000 0.000 0.193 140 D C 1.923 178.271 176.300 0.080 0.000 0.994 140 D CA 1.478 55.551 54.000 0.122 0.000 0.828 140 D CB -0.488 40.441 40.800 0.215 0.000 0.963 140 D HN 0.202 nan 8.370 nan 0.000 0.450 141 A N 1.145 123.973 122.820 0.013 0.000 1.892 141 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 141 A C 2.198 179.702 177.584 -0.133 0.000 1.188 141 A CA 1.734 53.614 52.037 -0.261 0.000 0.631 141 A CB -0.562 18.079 19.000 -0.598 0.000 0.822 141 A HN 0.146 nan 8.150 nan 0.000 0.447 142 R N -1.142 119.314 120.500 -0.072 0.000 2.081 142 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 142 R C 2.428 178.716 176.300 -0.021 0.000 1.131 142 R CA 1.195 57.270 56.100 -0.042 0.000 0.960 142 R CB -0.694 29.593 30.300 -0.022 0.000 0.856 142 R HN 0.555 nan 8.270 nan 0.000 0.436 143 G N 0.734 109.531 108.800 -0.004 0.000 2.418 143 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 143 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 143 G C 1.303 176.207 174.900 0.007 0.000 1.158 143 G CA 0.327 45.431 45.100 0.007 0.000 0.771 143 G HN 0.195 nan 8.290 nan 0.000 0.545 144 Q N 0.249 120.053 119.800 0.007 0.000 2.050 144 Q HA -0.018 4.322 4.340 -0.000 0.000 0.202 144 Q C 2.738 178.737 176.000 -0.001 0.000 0.980 144 Q CA 0.637 56.447 55.803 0.011 0.000 0.840 144 Q CB -0.462 28.291 28.738 0.025 0.000 0.898 144 Q HN 0.411 nan 8.270 nan 0.000 0.424 145 I N 1.673 122.231 120.570 -0.021 0.000 2.226 145 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 145 I C 1.641 177.753 176.117 -0.008 0.000 1.100 145 I CA 1.083 62.371 61.300 -0.020 0.000 1.374 145 I CB -1.046 36.931 38.000 -0.037 0.000 1.057 145 I HN 0.221 nan 8.210 nan 0.000 0.413 146 N N 0.953 119.649 118.700 -0.007 0.000 2.166 146 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 146 N C 1.760 177.272 175.510 0.003 0.000 1.019 146 N CA 1.162 54.211 53.050 -0.001 0.000 0.856 146 N CB -0.249 38.238 38.487 -0.001 0.000 0.993 146 N HN 0.471 nan 8.380 nan 0.000 0.426 147 E N 0.491 120.695 120.200 0.006 0.000 2.047 147 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 147 E C 2.067 178.673 176.600 0.011 0.000 0.987 147 E CA 0.547 56.953 56.400 0.010 0.000 0.799 147 E CB -0.134 29.574 29.700 0.013 0.000 0.752 147 E HN 0.275 nan 8.360 nan 0.000 0.449 148 L N 1.150 122.380 121.223 0.011 0.000 2.042 148 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 148 L C 2.692 179.568 176.870 0.011 0.000 1.076 148 L CA 1.099 55.947 54.840 0.013 0.000 0.749 148 L CB -0.480 41.587 42.059 0.013 0.000 0.893 148 L HN 0.045 nan 8.230 nan 0.000 0.432 149 K N 0.551 120.955 120.400 0.007 0.000 2.026 149 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 149 K C 1.982 178.587 176.600 0.007 0.000 1.048 149 K CA 1.675 57.966 56.287 0.007 0.000 0.929 149 K CB -0.183 32.319 32.500 0.004 0.000 0.713 149 K HN 0.300 nan 8.250 nan 0.000 0.439 150 A N 1.618 124.442 122.820 0.007 0.000 2.209 150 A HA -0.120 4.200 4.320 -0.000 0.000 0.212 150 A C 0.611 178.200 177.584 0.009 0.000 1.158 150 A CA 1.190 53.231 52.037 0.007 0.000 0.742 150 A CB -0.523 18.481 19.000 0.007 0.000 0.790 150 A HN 0.593 nan 8.150 nan 0.000 0.472 151 N N -2.175 116.531 118.700 0.011 0.000 2.467 151 N HA 0.406 5.146 4.740 -0.000 0.000 0.278 151 N C 0.607 176.125 175.510 0.013 0.000 1.306 151 N CA 0.329 53.386 53.050 0.012 0.000 0.905 151 N CB 0.267 38.762 38.487 0.013 0.000 1.236 151 N HN 0.368 nan 8.380 nan 0.000 0.509 152 G N -0.545 108.262 108.800 0.012 0.000 2.143 152 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 152 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 152 G C -0.011 174.897 174.900 0.014 0.000 0.991 152 G CA 0.301 45.408 45.100 0.012 0.000 0.689 152 G HN 0.407 nan 8.290 nan 0.000 0.522 153 T N 0.371 114.934 114.554 0.015 0.000 2.902 153 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 153 T C 1.379 176.089 174.700 0.016 0.000 1.012 153 T CA 0.926 63.036 62.100 0.017 0.000 1.151 153 T CB 1.217 70.096 68.868 0.018 0.000 0.946 153 T HN 0.476 nan 8.240 nan 0.000 0.542 154 E N 1.044 121.255 120.200 0.017 0.000 2.251 154 E HA 0.351 4.701 4.350 -0.000 0.000 0.194 154 E C 0.586 177.196 176.600 0.017 0.000 0.964 154 E CA -0.023 56.386 56.400 0.015 0.000 0.868 154 E CB 0.491 30.200 29.700 0.015 0.000 0.828 154 E HN 0.671 nan 8.360 nan 0.000 0.481 155 A N 0.736 123.568 122.820 0.021 0.000 2.549 155 A HA 0.592 4.912 4.320 -0.000 0.000 0.297 155 A C -1.274 176.328 177.584 0.030 0.000 1.061 155 A CA -0.576 51.476 52.037 0.026 0.000 0.690 155 A CB 1.853 20.869 19.000 0.027 0.000 1.287 155 A HN -0.028 nan 8.150 nan 0.000 0.402 156 V N 1.505 121.440 119.914 0.035 0.000 2.638 156 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 156 V C -0.395 175.726 176.094 0.046 0.000 1.052 156 V CA -0.649 61.672 62.300 0.035 0.000 0.885 156 V CB 1.761 33.599 31.823 0.025 0.000 0.999 156 V HN 0.738 nan 8.190 nan 0.000 0.424 157 V N 3.900 123.837 119.914 0.039 0.000 2.465 157 V HA 0.959 5.079 4.120 -0.000 0.000 0.279 157 V C 0.740 176.844 176.094 0.017 0.000 1.045 157 V CA 0.658 62.976 62.300 0.030 0.000 0.938 157 V CB 0.899 32.727 31.823 0.008 0.000 0.986 157 V HN 1.172 nan 8.190 nan 0.000 0.467 158 G N 2.662 111.471 108.800 0.015 0.000 2.428 158 G HA2 0.673 4.633 3.960 -0.000 0.000 0.304 158 G HA3 0.673 4.633 3.960 -0.000 0.000 0.304 158 G C -0.721 174.207 174.900 0.046 0.000 1.303 158 G CA -0.014 45.098 45.100 0.020 0.000 0.825 158 G HN 0.925 nan 8.290 nan 0.000 0.484 159 A N -0.999 121.892 122.820 0.119 0.000 2.336 159 A HA 0.725 5.045 4.320 -0.000 0.000 0.278 159 A C 2.015 179.834 177.584 0.390 0.000 1.371 159 A CA 1.076 53.291 52.037 0.298 0.000 0.842 159 A CB -0.337 18.843 19.000 0.299 0.000 1.363 159 A HN 2.027 nan 8.150 nan 0.000 0.517 160 G N -1.105 107.944 108.800 0.416 0.000 2.440 160 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.218 160 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.218 160 G C 1.359 176.313 174.900 0.091 0.000 1.154 160 G CA 1.431 46.637 45.100 0.177 0.000 0.767 160 G HN 0.737 nan 8.290 nan 0.000 0.552 161 L N 0.573 121.846 121.223 0.083 0.000 2.017 161 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 161 L C 2.532 179.385 176.870 -0.027 0.000 1.073 161 L CA 1.393 56.242 54.840 0.015 0.000 0.745 161 L CB -0.315 41.747 42.059 0.006 0.000 0.894 161 L HN 0.097 nan 8.230 nan 0.000 0.432 162 I N 0.020 120.573 120.570 -0.029 0.000 2.226 162 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 162 I C 2.595 178.715 176.117 0.006 0.000 1.100 162 I CA 1.867 63.134 61.300 -0.055 0.000 1.374 162 I CB -1.849 36.129 38.000 -0.037 0.000 1.057 162 I HN 0.537 nan 8.210 nan 0.000 0.413 163 T N -1.464 113.128 114.554 0.063 0.000 2.777 163 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 163 T C 1.602 176.321 174.700 0.030 0.000 1.040 163 T CA 1.346 63.489 62.100 0.071 0.000 1.141 163 T CB -0.409 68.539 68.868 0.133 0.000 0.868 163 T HN 0.146 nan 8.240 nan 0.000 0.444 164 D N 1.356 121.765 120.400 0.015 0.000 2.104 164 D HA -0.022 4.618 4.640 -0.000 0.000 0.194 164 D C 2.068 178.362 176.300 -0.009 0.000 0.994 164 D CA 0.672 54.670 54.000 -0.003 0.000 0.830 164 D CB -0.506 40.287 40.800 -0.011 0.000 0.959 164 D HN 0.206 nan 8.370 nan 0.000 0.452 165 L N 0.865 122.077 121.223 -0.018 0.000 2.083 165 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 165 L C 2.347 179.208 176.870 -0.016 0.000 1.083 165 L CA 1.230 56.055 54.840 -0.026 0.000 0.752 165 L CB -1.199 40.829 42.059 -0.052 0.000 0.899 165 L HN -0.041 nan 8.230 nan 0.000 0.433 166 A N -1.117 121.698 122.820 -0.008 0.000 1.902 166 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 166 A C 2.181 179.767 177.584 0.004 0.000 1.181 166 A CA 1.372 53.410 52.037 0.001 0.000 0.623 166 A CB -0.342 18.666 19.000 0.013 0.000 0.818 166 A HN 0.418 nan 8.150 nan 0.000 0.443 167 E N 0.332 120.535 120.200 0.005 0.000 2.031 167 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 167 E C 1.907 178.507 176.600 -0.000 0.000 0.994 167 E CA 1.434 57.837 56.400 0.005 0.000 0.800 167 E CB -0.500 29.202 29.700 0.004 0.000 0.752 167 E HN 0.764 nan 8.360 nan 0.000 0.447 168 E N 0.685 120.883 120.200 -0.004 0.000 2.160 168 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 168 E C 1.710 178.308 176.600 -0.004 0.000 0.991 168 E CA 1.002 57.399 56.400 -0.005 0.000 0.810 168 E CB -0.105 29.590 29.700 -0.008 0.000 0.742 168 E HN 0.144 nan 8.360 nan 0.000 0.466 169 A N 0.574 123.392 122.820 -0.004 0.000 2.251 169 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 169 A C 1.609 179.193 177.584 0.001 0.000 1.187 169 A CA 0.666 52.701 52.037 -0.002 0.000 0.823 169 A CB -0.203 18.795 19.000 -0.004 0.000 0.846 169 A HN 0.302 nan 8.150 nan 0.000 0.486 170 G N -1.210 107.591 108.800 0.002 0.000 2.160 170 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 170 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 170 G C -0.008 174.896 174.900 0.006 0.000 1.022 170 G CA 0.585 45.687 45.100 0.003 0.000 0.741 170 G HN 0.425 nan 8.290 nan 0.000 0.508 171 M N 0.238 119.842 119.600 0.007 0.000 2.598 171 M HA 0.416 4.896 4.480 -0.000 0.000 0.317 171 M C 0.443 176.752 176.300 0.015 0.000 1.179 171 M CA -0.619 54.688 55.300 0.011 0.000 0.936 171 M CB 1.843 34.450 32.600 0.012 0.000 1.713 171 M HN 0.041 nan 8.290 nan 0.000 0.460 172 T N 1.686 116.251 114.554 0.018 0.000 2.817 172 T HA 0.251 4.601 4.350 -0.000 0.000 0.295 172 T C 0.361 175.084 174.700 0.038 0.000 0.958 172 T CA -0.244 61.872 62.100 0.025 0.000 1.157 172 T CB 0.087 68.968 68.868 0.023 0.000 0.898 172 T HN 0.770 nan 8.240 nan 0.000 0.536 173 G N 3.406 112.234 108.800 0.046 0.000 2.327 173 G HA2 0.551 4.511 3.960 -0.000 0.000 0.302 173 G HA3 0.551 4.511 3.960 -0.000 0.000 0.302 173 G C -0.292 174.671 174.900 0.104 0.000 1.113 173 G CA -0.630 44.510 45.100 0.067 0.000 0.921 173 G HN 0.772 nan 8.290 nan 0.000 0.425 174 I N 3.045 123.689 120.570 0.123 0.000 2.328 174 I HA 0.192 4.362 4.170 -0.000 0.000 0.287 174 I C -0.345 175.903 176.117 0.218 0.000 1.012 174 I CA -0.831 60.577 61.300 0.180 0.000 1.195 174 I CB 1.366 39.459 38.000 0.156 0.000 1.350 174 I HN 0.332 nan 8.210 nan 0.000 0.464 175 F N 6.529 126.531 119.950 0.086 0.000 2.578 175 F HA 0.081 4.608 4.527 -0.000 0.000 0.376 175 F C 1.082 176.859 175.800 -0.037 0.000 1.085 175 F CA 0.055 58.081 58.000 0.042 0.000 1.260 175 F CB 0.714 39.757 39.000 0.072 0.000 1.095 175 F HN 0.431 nan 8.300 nan 0.000 0.573 176 I N 5.423 125.610 120.570 -0.638 0.000 2.617 176 I HA -0.140 4.030 4.170 -0.000 0.000 0.256 176 I C -0.209 175.409 176.117 -0.833 0.000 1.167 176 I CA 0.422 61.327 61.300 -0.658 0.000 1.469 176 I CB -0.135 37.477 38.000 -0.646 0.000 1.098 176 I HN 0.391 nan 8.210 nan 0.000 0.436 177 Y N 1.262 121.038 120.300 -0.874 0.000 2.383 177 Y HA 0.275 4.825 4.550 -0.000 0.000 0.344 177 Y C 0.868 176.523 175.900 -0.407 0.000 0.986 177 Y CA -0.870 56.903 58.100 -0.545 0.000 1.175 177 Y CB 0.598 38.781 38.460 -0.462 0.000 1.152 177 Y HN 0.016 nan 8.280 nan 0.000 0.511 178 S N 1.199 116.695 115.700 -0.339 0.000 2.672 178 S HA 0.624 5.094 4.470 -0.000 0.000 0.276 178 S C 1.281 175.810 174.600 -0.119 0.000 1.207 178 S CA -0.385 57.503 58.200 -0.520 0.000 1.002 178 S CB 1.619 64.183 63.200 -1.059 0.000 0.998 178 S HN 0.798 nan 8.310 nan 0.000 0.542 179 A N 1.773 124.589 122.820 -0.007 0.000 1.917 179 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 179 A C 2.414 180.058 177.584 0.099 0.000 1.182 179 A CA 2.268 54.370 52.037 0.108 0.000 0.633 179 A CB -1.810 17.282 19.000 0.153 0.000 0.819 179 A HN 1.463 nan 8.150 nan 0.000 0.448 180 A N -1.071 121.781 122.820 0.055 0.000 1.917 180 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 180 A C 2.313 179.921 177.584 0.041 0.000 1.182 180 A CA 2.485 54.551 52.037 0.049 0.000 0.633 180 A CB -1.298 17.710 19.000 0.014 0.000 0.819 180 A HN 0.489 nan 8.150 nan 0.000 0.448 181 T N -0.612 113.946 114.554 0.008 0.000 2.812 181 T HA -0.062 4.288 4.350 -0.000 0.000 0.264 181 T C 1.860 176.609 174.700 0.081 0.000 1.042 181 T CA 1.429 63.547 62.100 0.029 0.000 1.140 181 T CB -0.372 68.507 68.868 0.019 0.000 0.870 181 T HN 0.171 nan 8.240 nan 0.000 0.445 182 V N 1.327 121.323 119.914 0.137 0.000 2.358 182 V HA -0.108 4.011 4.120 -0.000 0.000 0.246 182 V C 2.628 178.860 176.094 0.229 0.000 1.047 182 V CA 1.485 63.911 62.300 0.210 0.000 1.035 182 V CB -0.620 31.410 31.823 0.346 0.000 0.658 182 V HN 0.316 nan 8.190 nan 0.000 0.452 183 R N 0.000 120.631 120.500 0.218 0.000 2.094 183 R HA -0.293 4.047 4.340 -0.000 0.000 0.239 183 R C 2.477 178.872 176.300 0.157 0.000 1.137 183 R CA 2.342 58.591 56.100 0.248 0.000 0.943 183 R CB -0.343 30.108 30.300 0.252 0.000 0.850 183 R HN 0.466 nan 8.270 nan 0.000 0.433 184 Q N 0.002 119.864 119.800 0.103 0.000 2.181 184 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 184 Q C 1.722 177.709 176.000 -0.021 0.000 0.980 184 Q CA 2.119 57.953 55.803 0.052 0.000 0.862 184 Q CB -0.260 28.502 28.738 0.040 0.000 0.905 184 Q HN 0.473 nan 8.270 nan 0.000 0.429 185 A N -1.001 121.778 122.820 -0.068 0.000 1.930 185 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 185 A C 1.836 179.207 177.584 -0.355 0.000 1.175 185 A CA 1.192 53.103 52.037 -0.210 0.000 0.627 185 A CB -0.787 18.044 19.000 -0.281 0.000 0.815 185 A HN 0.462 nan 8.150 nan 0.000 0.443 186 F N 0.544 120.228 119.950 -0.442 0.000 2.146 186 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 186 F C 2.838 178.314 175.800 -0.540 0.000 1.096 186 F CA 1.641 59.207 58.000 -0.723 0.000 1.275 186 F CB -0.270 37.798 39.000 -1.554 0.000 1.008 186 F HN 0.134 nan 8.300 nan 0.000 0.480 187 S N -0.187 115.421 115.700 -0.152 0.000 2.368 187 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 187 S C 1.599 176.185 174.600 -0.022 0.000 1.030 187 S CA 1.583 59.798 58.200 0.027 0.000 0.999 187 S CB -0.376 62.893 63.200 0.115 0.000 0.844 187 S HN 0.326 nan 8.310 nan 0.000 0.459 188 D N 1.566 121.928 120.400 -0.064 0.000 2.117 188 D HA 0.010 4.650 4.640 -0.000 0.000 0.197 188 D C 2.141 178.382 176.300 -0.099 0.000 0.987 188 D CA 1.181 55.139 54.000 -0.070 0.000 0.829 188 D CB -0.506 40.245 40.800 -0.082 0.000 0.961 188 D HN 0.360 nan 8.370 nan 0.000 0.460 189 A N 0.549 123.274 122.820 -0.158 0.000 1.908 189 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 189 A C 2.376 179.894 177.584 -0.111 0.000 1.181 189 A CA 1.081 53.016 52.037 -0.171 0.000 0.627 189 A CB -0.770 18.070 19.000 -0.265 0.000 0.818 189 A HN 0.226 nan 8.150 nan 0.000 0.445 190 L N -0.779 120.399 121.223 -0.075 0.000 2.027 190 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 190 L C 2.186 179.038 176.870 -0.030 0.000 1.074 190 L CA 1.327 56.148 54.840 -0.031 0.000 0.745 190 L CB -0.789 41.286 42.059 0.026 0.000 0.898 190 L HN 0.271 nan 8.230 nan 0.000 0.433 191 D N -0.050 120.336 120.400 -0.023 0.000 2.133 191 D HA -0.249 4.391 4.640 -0.000 0.000 0.195 191 D C 2.126 178.402 176.300 -0.041 0.000 0.997 191 D CA 1.327 55.313 54.000 -0.024 0.000 0.840 191 D CB -0.167 40.625 40.800 -0.014 0.000 0.947 191 D HN 0.176 nan 8.370 nan 0.000 0.452 192 M N 1.013 120.583 119.600 -0.050 0.000 2.117 192 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 192 M C 2.140 178.404 176.300 -0.059 0.000 1.065 192 M CA 1.914 57.183 55.300 -0.052 0.000 1.114 192 M CB -0.819 31.746 32.600 -0.059 0.000 1.361 192 M HN 0.130 nan 8.290 nan 0.000 0.408 193 T N -1.641 112.873 114.554 -0.067 0.000 2.821 193 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 193 T C 1.991 176.651 174.700 -0.066 0.000 1.046 193 T CA 1.494 63.553 62.100 -0.069 0.000 1.139 193 T CB -0.597 68.226 68.868 -0.074 0.000 0.871 193 T HN 0.544 nan 8.240 nan 0.000 0.454 194 R N 0.510 120.974 120.500 -0.061 0.000 2.081 194 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 194 R C 2.627 178.869 176.300 -0.096 0.000 1.131 194 R CA 1.570 57.633 56.100 -0.062 0.000 0.960 194 R CB -0.442 29.833 30.300 -0.043 0.000 0.856 194 R HN 0.437 nan 8.270 nan 0.000 0.436 195 M N -0.213 119.317 119.600 -0.117 0.000 2.117 195 M HA -0.160 4.320 4.480 -0.000 0.000 0.262 195 M C 2.367 178.440 176.300 -0.377 0.000 1.065 195 M CA 1.619 56.784 55.300 -0.225 0.000 1.114 195 M CB -0.097 32.404 32.600 -0.166 0.000 1.361 195 M HN 0.165 nan 8.290 nan 0.000 0.408 196 S N 0.238 115.835 115.700 -0.172 0.000 2.359 196 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 196 S C 1.958 176.508 174.600 -0.084 0.000 1.038 196 S CA 1.499 59.666 58.200 -0.056 0.000 1.051 196 S CB -0.519 62.670 63.200 -0.018 0.000 0.944 196 S HN 0.303 nan 8.310 nan 0.000 0.433 197 L N 2.152 123.321 121.223 -0.091 0.000 2.127 197 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 197 L C 2.479 179.294 176.870 -0.092 0.000 1.089 197 L CA 1.976 56.772 54.840 -0.072 0.000 0.757 197 L CB -1.592 40.432 42.059 -0.058 0.000 0.899 197 L HN 0.610 nan 8.230 nan 0.000 0.434 198 R N -1.738 118.679 120.500 -0.138 0.000 2.310 198 R HA -0.028 4.312 4.340 -0.000 0.000 0.202 198 R C 1.806 177.942 176.300 -0.273 0.000 0.933 198 R CA 0.815 56.847 56.100 -0.112 0.000 1.054 198 R CB -0.695 29.599 30.300 -0.010 0.000 0.985 198 R HN 0.543 nan 8.270 nan 0.000 0.489 199 H N 1.024 119.955 119.070 -0.233 0.000 2.326 199 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 199 H C 1.348 176.412 175.328 -0.439 0.000 1.081 199 H CA 1.535 57.344 56.048 -0.400 0.000 1.334 199 H CB 0.169 29.835 29.762 -0.159 0.000 1.385 199 H HN 0.258 nan 8.280 nan 0.000 0.504 200 N N -0.269 118.362 118.700 -0.115 0.000 2.309 200 N HA -0.098 4.642 4.740 -0.000 0.000 0.182 200 N C 1.673 177.111 175.510 -0.120 0.000 1.018 200 N CA 1.218 54.208 53.050 -0.102 0.000 0.876 200 N CB -0.347 38.107 38.487 -0.055 0.000 0.972 200 N HN 0.337 nan 8.380 nan 0.000 0.434 201 T N 0.815 115.280 114.554 -0.149 0.000 2.668 201 T HA -0.118 4.232 4.350 -0.000 0.000 0.262 201 T C 1.567 176.243 174.700 -0.041 0.000 1.045 201 T CA 1.335 63.389 62.100 -0.077 0.000 1.152 201 T CB -0.433 68.419 68.868 -0.027 0.000 0.864 201 T HN 0.553 nan 8.240 nan 0.000 0.419 202 H N 0.414 119.497 119.070 0.022 0.000 2.529 202 H HA 0.095 4.651 4.556 -0.000 0.000 0.277 202 H C 1.848 177.188 175.328 0.020 0.000 0.999 202 H CA 1.059 57.119 56.048 0.020 0.000 1.256 202 H CB -0.344 29.432 29.762 0.023 0.000 1.402 202 H HN 0.292 nan 8.280 nan 0.000 0.566 203 D N 1.949 122.305 120.400 -0.073 0.000 2.104 203 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 203 D C 2.392 178.688 176.300 -0.007 0.000 0.994 203 D CA 1.830 55.813 54.000 -0.029 0.000 0.830 203 D CB -0.172 40.588 40.800 -0.067 0.000 0.959 203 D HN 0.386 nan 8.370 nan 0.000 0.452 204 A N -0.506 122.305 122.820 -0.015 0.000 1.897 204 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 204 A C 1.651 179.241 177.584 0.010 0.000 1.181 204 A CA 1.301 53.335 52.037 -0.005 0.000 0.620 204 A CB -0.775 18.219 19.000 -0.010 0.000 0.821 204 A HN 0.313 nan 8.150 nan 0.000 0.443 212 R N 1.906 122.456 120.500 0.084 0.000 2.127 212 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 212 R C 1.614 178.021 176.300 0.178 0.000 1.134 212 R CA 1.553 57.714 56.100 0.102 0.000 0.975 212 R CB -0.694 29.664 30.300 0.098 0.000 0.865 212 R HN 0.766 nan 8.270 nan 0.000 0.447 213 Y N 1.138 121.499 120.300 0.102 0.000 2.114 213 Y HA -0.295 4.255 4.550 -0.000 0.000 0.282 213 Y C 2.260 178.258 175.900 0.164 0.000 1.165 213 Y CA 1.807 60.026 58.100 0.198 0.000 1.148 213 Y CB -0.144 38.373 38.460 0.095 0.000 0.972 213 Y HN -0.224 nan 8.280 nan 0.000 0.504 214 V N -0.715 119.296 119.914 0.161 0.000 2.407 214 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 214 V C 2.103 178.105 176.094 -0.153 0.000 1.041 214 V CA 1.203 63.431 62.300 -0.120 0.000 1.040 214 V CB -0.573 31.087 31.823 -0.272 0.000 0.671 214 V HN 0.302 nan 8.190 nan 0.000 0.455 215 L N -0.001 121.183 121.223 -0.065 0.000 2.201 215 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 215 L C 2.215 179.070 176.870 -0.025 0.000 1.105 215 L CA 1.599 56.416 54.840 -0.039 0.000 0.775 215 L CB -0.996 41.053 42.059 -0.018 0.000 0.913 215 L HN 0.424 nan 8.230 nan 0.000 0.440 216 E N -0.801 119.368 120.200 -0.051 0.000 2.489 216 E HA 0.119 4.469 4.350 -0.000 0.000 0.193 216 E C 1.162 177.568 176.600 -0.323 0.000 1.057 216 E CA 0.482 56.796 56.400 -0.144 0.000 0.866 216 E CB 0.056 29.701 29.700 -0.090 0.000 0.916 216 E HN 0.446 nan 8.360 nan 0.000 0.500 217 G N 1.037 109.730 108.800 -0.178 0.000 2.136 217 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.242 217 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.242 217 G C 0.497 175.135 174.900 -0.436 0.000 0.989 217 G CA 0.401 45.409 45.100 -0.153 0.000 0.682 217 G HN 0.442 nan 8.290 nan 0.000 0.522 218 H N 0.226 119.079 119.070 -0.361 0.000 2.524 218 H HA -0.041 4.515 4.556 -0.000 0.000 0.282 218 H C 2.380 177.364 175.328 -0.574 0.000 1.016 218 H CA 1.417 57.064 56.048 -0.669 0.000 1.270 218 H CB -0.091 28.993 29.762 -1.129 0.000 1.394 218 H HN 0.851 nan 8.280 nan 0.000 0.568 219 H N 0.146 118.947 119.070 -0.449 0.000 2.456 219 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 219 H C 1.169 176.316 175.328 -0.301 0.000 1.079 219 H CA 0.882 56.740 56.048 -0.317 0.000 1.322 219 H CB -1.002 28.535 29.762 -0.374 0.000 1.388 219 H HN 0.459 nan 8.280 nan 0.000 0.538 220 H N 0.234 118.850 119.070 -0.756 0.000 2.557 220 H HA -0.044 4.512 4.556 -0.000 0.000 0.287 220 H C 1.018 176.102 175.328 -0.408 0.000 1.043 220 H CA 1.151 56.848 56.048 -0.584 0.000 1.226 220 H CB -0.189 29.227 29.762 -0.577 0.000 1.361 220 H HN 0.722 nan 8.280 nan 0.000 0.592 221 H N -1.249 117.818 119.070 -0.006 0.000 2.551 221 H HA 0.076 4.632 4.556 -0.000 0.000 0.271 221 H C 0.140 175.366 175.328 -0.171 0.000 0.984 221 H CA -0.141 55.886 56.048 -0.035 0.000 1.164 221 H CB 0.427 30.258 29.762 0.115 0.000 1.437 221 H HN 0.498 nan 8.280 nan 0.000 0.550 222 H N 1.452 120.408 119.070 -0.190 0.000 2.923 222 H HA 0.069 4.625 4.556 -0.000 0.000 0.251 222 H C -0.156 175.059 175.328 -0.188 0.000 1.741 222 H CA -0.216 55.773 56.048 -0.099 0.000 1.387 222 H CB -0.111 29.657 29.762 0.010 0.000 1.740 222 H HN 0.506 nan 8.280 nan 0.000 0.544 223 H N 0.000 119.150 119.070 0.134 0.000 2.539 223 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 223 H CA 0.000 56.105 56.048 0.095 0.000 1.023 223 H CB 0.000 29.806 29.762 0.073 0.000 1.292 223 H HN 0.000 nan 8.280 nan 0.000 0.496