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 3dqp_1_A DATA FIRST_RESID 2 DATA SEQUENCE KIFIVGSTGR VGKSLLKSLS TTDYQIYAGA RKVEQVPQYN NVKAVHFDVD DATA SEQUENCE WTPEEXAKQL HGXDAIINVS GSGGKSLLKV DLYGAVKLXQ AAEKAEVKRF DATA SEQUENCE ILLSTIFSLQ PEKWIGAGFD ALKDYYIAKH FADLYLTKET NLDYTIIQPG DATA SEQUENCE ALTEEEATGL IDINDEVSAS NTIGDVADTI KELVXTDHSI GKVISXHNGK DATA SEQUENCE TAIKEALESL LEHHHHHH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.668 176.600 0.113 0.000 0.988 2 K CA 0.000 56.411 56.287 0.207 0.000 0.838 2 K CB 0.000 32.601 32.500 0.168 0.000 1.064 3 I N 2.952 123.609 120.570 0.144 0.000 2.436 3 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 3 I C -0.820 175.373 176.117 0.127 0.000 1.010 3 I CA -0.891 60.425 61.300 0.027 0.000 1.098 3 I CB 1.190 39.093 38.000 -0.162 0.000 1.266 3 I HN 0.443 nan 8.210 nan 0.000 0.434 4 F N 7.122 127.036 119.950 -0.060 0.000 2.408 4 F HA 0.538 5.065 4.527 0.000 0.000 0.344 4 F C -0.345 175.350 175.800 -0.175 0.000 1.112 4 F CA -0.603 57.346 58.000 -0.085 0.000 1.096 4 F CB 0.867 39.774 39.000 -0.155 0.000 1.129 4 F HN 0.160 nan 8.300 nan 0.000 0.486 5 I N 7.152 127.466 120.570 -0.427 0.000 2.378 5 I HA 0.330 4.500 4.170 -0.000 0.000 0.291 5 I C -0.660 175.267 176.117 -0.316 0.000 0.992 5 I CA -0.862 60.263 61.300 -0.292 0.000 1.154 5 I CB 1.181 39.028 38.000 -0.256 0.000 1.315 5 I HN 0.182 nan 8.210 nan 0.000 0.448 6 V N 4.496 124.305 119.914 -0.175 0.000 2.435 6 V HA 0.729 4.849 4.120 -0.000 0.000 0.290 6 V C 0.845 176.898 176.094 -0.069 0.000 1.030 6 V CA -0.125 62.098 62.300 -0.129 0.000 0.881 6 V CB 1.162 32.932 31.823 -0.089 0.000 0.983 6 V HN 1.086 nan 8.190 nan 0.000 0.445 7 G N 3.527 112.306 108.800 -0.034 0.000 2.134 7 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.209 7 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.209 7 G C 0.919 175.796 174.900 -0.038 0.000 0.993 7 G CA 0.314 45.401 45.100 -0.022 0.000 0.669 7 G HN 0.693 nan 8.290 nan 0.000 0.519 8 S N 0.097 115.760 115.700 -0.062 0.000 2.392 8 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 8 S C 2.435 177.017 174.600 -0.029 0.000 1.041 8 S CA 2.603 60.764 58.200 -0.064 0.000 1.026 8 S CB -0.347 62.798 63.200 -0.091 0.000 0.845 8 S HN 1.439 nan 8.310 nan 0.000 0.465 9 T N -0.878 113.665 114.554 -0.018 0.000 3.086 9 T HA 0.375 4.725 4.350 -0.000 0.000 0.250 9 T C 0.848 175.543 174.700 -0.007 0.000 1.074 9 T CA 0.179 62.274 62.100 -0.008 0.000 0.988 9 T CB 0.092 68.957 68.868 -0.004 0.000 0.988 9 T HN 0.293 nan 8.240 nan 0.000 0.530 10 G N 0.851 109.645 108.800 -0.010 0.000 2.616 10 G HA2 0.364 4.324 3.960 -0.000 0.000 0.268 10 G HA3 0.364 4.324 3.960 -0.000 0.000 0.268 10 G C 0.799 175.692 174.900 -0.011 0.000 1.213 10 G CA -0.807 44.288 45.100 -0.010 0.000 0.926 10 G HN 0.024 nan 8.290 nan 0.000 0.523 11 R N -0.545 119.947 120.500 -0.013 0.000 2.073 11 R HA -0.102 4.238 4.340 -0.000 0.000 0.234 11 R C 2.617 178.908 176.300 -0.014 0.000 1.134 11 R CA 0.926 57.018 56.100 -0.013 0.000 0.952 11 R CB -1.219 29.070 30.300 -0.019 0.000 0.850 11 R HN 0.359 nan 8.270 nan 0.000 0.433 12 V N 0.288 120.191 119.914 -0.017 0.000 2.358 12 V HA -0.128 3.992 4.120 -0.000 0.000 0.246 12 V C 2.493 178.571 176.094 -0.026 0.000 1.047 12 V CA 1.945 64.233 62.300 -0.020 0.000 1.035 12 V CB -1.145 30.667 31.823 -0.018 0.000 0.658 12 V HN 0.447 nan 8.190 nan 0.000 0.452 13 G N 0.013 108.796 108.800 -0.027 0.000 2.476 13 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 13 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 13 G C 1.659 176.543 174.900 -0.026 0.000 1.164 13 G CA 0.994 46.072 45.100 -0.037 0.000 0.768 13 G HN 0.477 nan 8.290 nan 0.000 0.560 14 K N 0.207 120.604 120.400 -0.006 0.000 2.097 14 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 14 K C 2.815 179.426 176.600 0.019 0.000 1.049 14 K CA 1.168 57.469 56.287 0.024 0.000 0.933 14 K CB -0.221 32.296 32.500 0.029 0.000 0.717 14 K HN 0.303 nan 8.250 nan 0.000 0.442 15 S N 1.132 116.829 115.700 -0.005 0.000 2.383 15 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 15 S C 1.884 176.455 174.600 -0.048 0.000 1.026 15 S CA 0.745 58.935 58.200 -0.017 0.000 0.981 15 S CB -0.119 63.071 63.200 -0.018 0.000 0.818 15 S HN 0.208 nan 8.310 nan 0.000 0.472 16 L N 1.640 122.830 121.223 -0.055 0.000 2.093 16 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 16 L C 2.040 178.839 176.870 -0.118 0.000 1.085 16 L CA 1.575 56.368 54.840 -0.078 0.000 0.755 16 L CB -0.619 41.394 42.059 -0.075 0.000 0.904 16 L HN 0.364 nan 8.230 nan 0.000 0.435 17 L N -0.560 120.592 121.223 -0.118 0.000 2.046 17 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 17 L C 2.633 179.222 176.870 -0.470 0.000 1.077 17 L CA 1.709 56.429 54.840 -0.201 0.000 0.747 17 L CB -0.680 41.356 42.059 -0.038 0.000 0.896 17 L HN 0.309 nan 8.230 nan 0.000 0.432 18 K N -0.160 120.037 120.400 -0.337 0.000 2.032 18 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 18 K C 2.424 178.848 176.600 -0.293 0.000 1.048 18 K CA 1.871 57.932 56.287 -0.376 0.000 0.927 18 K CB -0.149 32.316 32.500 -0.057 0.000 0.712 18 K HN 0.104 nan 8.250 nan 0.000 0.441 19 S N 0.492 116.088 115.700 -0.174 0.000 2.370 19 S HA -0.090 4.380 4.470 -0.000 0.000 0.226 19 S C 1.826 176.353 174.600 -0.121 0.000 1.033 19 S CA 1.191 59.321 58.200 -0.116 0.000 1.011 19 S CB -0.192 62.963 63.200 -0.074 0.000 0.852 19 S HN 0.372 nan 8.310 nan 0.000 0.457 20 L N 1.809 122.944 121.223 -0.147 0.000 2.478 20 L HA 0.042 4.382 4.340 -0.000 0.000 0.223 20 L C 2.577 179.364 176.870 -0.138 0.000 1.140 20 L CA 0.879 55.669 54.840 -0.083 0.000 0.842 20 L CB -0.477 41.545 42.059 -0.061 0.000 0.953 20 L HN 0.465 nan 8.230 nan 0.000 0.452 21 S N -1.182 114.337 115.700 -0.301 0.000 2.442 21 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 21 S C 1.648 176.158 174.600 -0.150 0.000 1.007 21 S CA 1.284 59.287 58.200 -0.328 0.000 0.965 21 S CB -0.677 62.093 63.200 -0.718 0.000 0.773 21 S HN 0.528 nan 8.310 nan 0.000 0.504 22 T N -0.092 114.388 114.554 -0.124 0.000 3.214 22 T HA 0.316 4.666 4.350 -0.000 0.000 0.264 22 T C 0.532 175.179 174.700 -0.089 0.000 1.012 22 T CA 0.022 62.073 62.100 -0.082 0.000 0.901 22 T CB -0.229 68.600 68.868 -0.066 0.000 1.070 22 T HN 0.553 nan 8.240 nan 0.000 0.561 23 T N -1.782 112.710 114.554 -0.103 0.000 2.937 23 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 23 T C 0.063 174.637 174.700 -0.210 0.000 1.012 23 T CA -0.728 61.262 62.100 -0.184 0.000 0.997 23 T CB 1.445 70.190 68.868 -0.205 0.000 1.136 23 T HN -0.130 nan 8.240 nan 0.000 0.551 24 D N -0.342 119.848 120.400 -0.349 0.000 2.328 24 D HA 0.132 4.772 4.640 -0.000 0.000 0.226 24 D C -0.200 175.978 176.300 -0.202 0.000 1.066 24 D CA 0.258 54.108 54.000 -0.250 0.000 0.861 24 D CB -0.245 40.418 40.800 -0.228 0.000 0.912 24 D HN 0.471 nan 8.370 nan 0.000 0.521 25 Y N 1.308 121.591 120.300 -0.029 0.000 2.357 25 Y HA 0.182 4.732 4.550 -0.001 0.000 0.340 25 Y C 1.212 177.093 175.900 -0.031 0.000 1.260 25 Y CA -0.292 57.797 58.100 -0.018 0.000 1.425 25 Y CB 0.397 38.843 38.460 -0.024 0.000 1.326 25 Y HN -0.234 nan 8.280 nan 0.000 0.580 26 Q N 2.439 122.351 119.800 0.187 0.000 2.340 26 Q HA 0.398 4.738 4.340 -0.000 0.000 0.259 26 Q C -1.109 174.883 176.000 -0.013 0.000 0.964 26 Q CA -0.525 55.300 55.803 0.037 0.000 0.900 26 Q CB 1.183 29.980 28.738 0.099 0.000 1.228 26 Q HN 0.360 nan 8.270 nan 0.000 0.449 27 I N 3.031 123.491 120.570 -0.183 0.000 2.359 27 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 27 I C -0.594 175.280 176.117 -0.405 0.000 0.987 27 I CA -0.720 60.479 61.300 -0.168 0.000 1.225 27 I CB 0.465 38.389 38.000 -0.126 0.000 1.366 27 I HN 0.571 nan 8.210 nan 0.000 0.466 28 Y N 4.210 124.410 120.300 -0.166 0.000 2.388 28 Y HA 0.564 5.114 4.550 -0.000 0.000 0.328 28 Y C 0.511 176.040 175.900 -0.618 0.000 0.963 28 Y CA -0.832 57.106 58.100 -0.271 0.000 1.240 28 Y CB 1.594 39.989 38.460 -0.109 0.000 1.118 28 Y HN 0.644 nan 8.280 nan 0.000 0.484 29 A N 3.081 125.691 122.820 -0.351 0.000 2.366 29 A HA 0.589 4.908 4.320 -0.000 0.000 0.322 29 A C 0.688 178.044 177.584 -0.380 0.000 1.397 29 A CA -0.355 51.463 52.037 -0.366 0.000 0.984 29 A CB -0.392 18.504 19.000 -0.173 0.000 1.149 29 A HN 0.865 nan 8.150 nan 0.000 0.540 30 G N 1.290 109.717 108.800 -0.622 0.000 2.406 30 G HA2 0.606 4.566 3.960 -0.000 0.000 0.251 30 G HA3 0.606 4.566 3.960 -0.000 0.000 0.251 30 G C -0.013 174.874 174.900 -0.021 0.000 1.271 30 G CA 0.530 45.483 45.100 -0.246 0.000 0.859 30 G HN 1.716 nan 8.290 nan 0.000 0.540 31 A N 2.436 125.325 122.820 0.116 0.000 2.566 31 A HA 0.615 4.935 4.320 -0.000 0.000 0.297 31 A C 0.856 178.524 177.584 0.141 0.000 1.059 31 A CA -0.570 51.521 52.037 0.089 0.000 0.691 31 A CB 1.189 20.217 19.000 0.047 0.000 1.282 31 A HN 0.735 nan 8.150 nan 0.000 0.401 32 R N 0.346 120.890 120.500 0.073 0.000 2.081 32 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 32 R C -0.127 176.261 176.300 0.146 0.000 1.131 32 R CA 1.535 57.692 56.100 0.095 0.000 0.960 32 R CB -0.073 30.230 30.300 0.006 0.000 0.856 32 R HN 0.597 nan 8.270 nan 0.000 0.436 33 K N 0.847 121.289 120.400 0.070 0.000 2.464 33 K HA 0.098 4.417 4.320 -0.000 0.000 0.252 33 K C 0.866 177.483 176.600 0.028 0.000 1.000 33 K CA -0.248 56.056 56.287 0.028 0.000 0.951 33 K CB 2.200 34.706 32.500 0.010 0.000 1.183 33 K HN 0.007 nan 8.250 nan 0.000 0.445 34 V N 0.173 120.105 119.914 0.029 0.000 2.469 34 V HA -0.258 3.861 4.120 -0.000 0.000 0.251 34 V C 1.961 178.060 176.094 0.008 0.000 1.064 34 V CA 1.732 64.053 62.300 0.035 0.000 1.066 34 V CB -0.471 31.381 31.823 0.048 0.000 0.667 34 V HN 0.794 nan 8.190 nan 0.000 0.461 35 E N 0.878 121.075 120.200 -0.004 0.000 2.338 35 E HA -0.267 4.082 4.350 -0.000 0.000 0.197 35 E C 1.867 178.457 176.600 -0.017 0.000 1.007 35 E CA 1.501 57.894 56.400 -0.013 0.000 0.849 35 E CB -0.461 29.229 29.700 -0.016 0.000 0.774 35 E HN 0.799 nan 8.360 nan 0.000 0.506 36 Q N 0.702 120.496 119.800 -0.010 0.000 2.432 36 Q HA 0.115 4.455 4.340 -0.000 0.000 0.205 36 Q C 0.252 176.243 176.000 -0.015 0.000 0.945 36 Q CA 0.066 55.861 55.803 -0.013 0.000 0.924 36 Q CB 0.731 29.465 28.738 -0.006 0.000 1.016 36 Q HN 0.074 nan 8.270 nan 0.000 0.503 37 V N 4.512 124.417 119.914 -0.014 0.000 2.479 37 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 37 V C -1.793 174.281 176.094 -0.033 0.000 1.031 37 V CA -1.252 61.040 62.300 -0.014 0.000 1.038 37 V CB 0.216 32.031 31.823 -0.013 0.000 0.981 37 V HN 0.163 nan 8.190 nan 0.000 0.478 38 P HA 0.097 nan 4.420 nan 0.000 0.269 38 P C -0.693 176.475 177.300 -0.220 0.000 1.209 38 P CA -0.171 62.854 63.100 -0.126 0.000 0.776 38 P CB 0.594 32.252 31.700 -0.070 0.000 0.876 39 Q N 1.564 121.147 119.800 -0.363 0.000 2.279 39 Q HA 0.384 4.724 4.340 -0.000 0.000 0.256 39 Q C -0.924 174.731 176.000 -0.573 0.000 0.937 39 Q CA 0.048 55.664 55.803 -0.312 0.000 0.933 39 Q CB 0.682 29.297 28.738 -0.206 0.000 1.189 39 Q HN 0.465 nan 8.270 nan 0.000 0.417 40 Y N 0.317 120.587 120.300 -0.049 0.000 2.534 40 Y HA 0.163 4.712 4.550 -0.001 0.000 0.345 40 Y C 0.685 176.553 175.900 -0.054 0.000 1.031 40 Y CA -0.899 57.172 58.100 -0.048 0.000 1.022 40 Y CB 1.579 40.008 38.460 -0.051 0.000 1.292 40 Y HN 0.611 nan 8.280 nan 0.000 0.459 41 N N 0.699 119.473 118.700 0.123 0.000 2.205 41 N HA -0.217 4.523 4.740 -0.000 0.000 0.186 41 N C 0.672 176.191 175.510 0.016 0.000 1.015 41 N CA 1.529 54.605 53.050 0.043 0.000 0.862 41 N CB -0.075 38.430 38.487 0.030 0.000 0.986 41 N HN 0.710 nan 8.380 nan 0.000 0.429 42 N N -0.309 118.403 118.700 0.020 0.000 2.251 42 N HA 0.106 4.846 4.740 -0.000 0.000 0.217 42 N C -1.021 174.440 175.510 -0.081 0.000 1.124 42 N CA -0.310 52.718 53.050 -0.036 0.000 0.843 42 N CB 0.617 39.083 38.487 -0.035 0.000 1.024 42 N HN -0.148 nan 8.380 nan 0.000 0.501 43 V N 1.028 120.916 119.914 -0.043 0.000 2.448 43 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 43 V C -0.421 175.601 176.094 -0.119 0.000 1.025 43 V CA -0.766 61.485 62.300 -0.082 0.000 0.859 43 V CB 1.583 33.436 31.823 0.050 0.000 0.988 43 V HN 0.193 nan 8.190 nan 0.000 0.431 44 K N 3.413 123.677 120.400 -0.226 0.000 2.274 44 K HA 0.752 5.072 4.320 -0.000 0.000 0.262 44 K C -0.188 176.360 176.600 -0.086 0.000 0.961 44 K CA -0.401 55.793 56.287 -0.155 0.000 0.833 44 K CB 2.142 34.512 32.500 -0.217 0.000 1.102 44 K HN 0.794 nan 8.250 nan 0.000 0.436 45 A N 2.743 125.549 122.820 -0.023 0.000 2.409 45 A HA 0.400 4.720 4.320 -0.000 0.000 0.262 45 A C -0.290 177.343 177.584 0.082 0.000 1.113 45 A CA -0.374 51.666 52.037 0.005 0.000 0.790 45 A CB 0.363 19.371 19.000 0.014 0.000 1.046 45 A HN 0.446 nan 8.150 nan 0.000 0.496 46 V N 3.303 123.283 119.914 0.109 0.000 2.588 46 V HA 0.205 4.325 4.120 -0.000 0.000 0.304 46 V C -0.164 176.141 176.094 0.352 0.000 1.042 46 V CA -0.702 61.756 62.300 0.263 0.000 0.877 46 V CB 1.512 33.558 31.823 0.373 0.000 0.996 46 V HN 0.995 nan 8.190 nan 0.000 0.425 47 H N 4.096 123.336 119.070 0.284 0.000 3.004 47 H HA 0.392 4.947 4.556 -0.000 0.000 0.316 47 H C -1.343 174.232 175.328 0.413 0.000 1.014 47 H CA 0.067 56.290 56.048 0.292 0.000 1.454 47 H CB 0.131 30.083 29.762 0.318 0.000 1.472 47 H HN 0.514 nan 8.280 nan 0.000 0.571 48 F N 4.270 124.098 119.950 -0.203 0.000 2.604 48 F HA 0.238 4.764 4.527 -0.000 0.000 0.316 48 F C -1.613 173.629 175.800 -0.930 0.000 1.136 48 F CA -0.798 56.862 58.000 -0.568 0.000 0.989 48 F CB 1.641 40.656 39.000 0.025 0.000 1.258 48 F HN 0.519 nan 8.300 nan 0.000 0.451 49 D N 4.336 123.485 120.400 -2.084 0.000 2.757 49 D HA 0.307 4.947 4.640 -0.000 0.000 0.249 49 D C 0.479 176.144 176.300 -1.059 0.000 1.168 49 D CA -0.251 52.882 54.000 -1.445 0.000 0.870 49 D CB 2.681 42.427 40.800 -1.755 0.000 1.411 49 D HN 0.361 nan 8.370 nan 0.000 0.525 50 V N 2.927 122.569 119.914 -0.454 0.000 2.594 50 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 50 V C 1.460 177.428 176.094 -0.211 0.000 1.069 50 V CA 1.309 63.477 62.300 -0.221 0.000 1.082 50 V CB -0.212 31.571 31.823 -0.067 0.000 0.680 50 V HN 0.549 nan 8.190 nan 0.000 0.469 51 D N -1.725 118.543 120.400 -0.220 0.000 2.348 51 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 51 D C 0.720 177.034 176.300 0.023 0.000 0.970 51 D CA 0.186 54.139 54.000 -0.077 0.000 0.889 51 D CB -0.045 40.739 40.800 -0.027 0.000 0.912 51 D HN 0.396 nan 8.370 nan 0.000 0.524 52 W N 2.061 123.227 121.300 -0.223 0.000 2.079 52 W HA 0.088 4.748 4.660 0.000 0.000 0.354 52 W C 1.382 177.764 176.519 -0.228 0.000 1.302 52 W CA -0.870 56.331 57.345 -0.241 0.000 1.281 52 W CB -0.504 28.739 29.460 -0.362 0.000 1.165 52 W HN -0.223 nan 8.180 nan 0.000 0.603 53 T N -0.858 113.719 114.554 0.040 0.000 2.813 53 T HA 0.149 4.499 4.350 -0.000 0.000 0.297 53 T C -1.647 173.022 174.700 -0.053 0.000 1.036 53 T CA -1.201 60.874 62.100 -0.042 0.000 1.044 53 T CB 1.190 70.028 68.868 -0.048 0.000 0.993 53 T HN 0.063 nan 8.240 nan 0.000 0.535 54 P HA -0.157 nan 4.420 nan 0.000 0.216 54 P C 1.669 178.948 177.300 -0.034 0.000 1.153 54 P CA 1.131 64.206 63.100 -0.042 0.000 0.858 54 P CB 0.031 31.706 31.700 -0.042 0.000 0.789 55 E N 0.382 120.549 120.200 -0.056 0.000 2.106 55 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 55 E C 0.798 177.329 176.600 -0.114 0.000 0.984 55 E CA 0.889 57.244 56.400 -0.074 0.000 0.806 55 E CB -0.938 28.716 29.700 -0.077 0.000 0.750 55 E HN 0.396 nan 8.360 nan 0.000 0.458 59 K N 0.684 121.060 120.400 -0.040 0.000 2.211 59 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 59 K C 1.188 177.801 176.600 0.022 0.000 1.047 59 K CA 1.315 57.577 56.287 -0.043 0.000 0.935 59 K CB -0.039 32.406 32.500 -0.090 0.000 0.728 59 K HN 0.568 nan 8.250 nan 0.000 0.452 60 Q N -0.122 119.716 119.800 0.064 0.000 2.408 60 Q HA 0.137 4.477 4.340 -0.000 0.000 0.205 60 Q C 1.811 177.723 176.000 -0.146 0.000 0.919 60 Q CA 0.375 56.231 55.803 0.087 0.000 0.932 60 Q CB 0.424 29.355 28.738 0.321 0.000 1.058 60 Q HN 0.320 nan 8.270 nan 0.000 0.517 61 L N -0.638 120.479 121.223 -0.176 0.000 2.640 61 L HA 0.178 4.517 4.340 -0.000 0.000 0.230 61 L C 0.996 177.826 176.870 -0.067 0.000 1.123 61 L CA -0.193 54.486 54.840 -0.268 0.000 0.900 61 L CB -0.015 41.896 42.059 -0.247 0.000 1.146 61 L HN 0.218 nan 8.230 nan 0.000 0.484 62 H N 1.504 120.506 119.070 -0.114 0.000 3.034 62 H HA 0.239 4.795 4.556 -0.000 0.000 0.324 62 H C 0.743 176.015 175.328 -0.093 0.000 1.015 62 H CA 0.674 56.675 56.048 -0.078 0.000 1.429 62 H CB 0.509 30.240 29.762 -0.051 0.000 1.429 62 H HN 0.285 nan 8.280 nan 0.000 0.585 66 A N 0.600 123.404 122.820 -0.026 0.000 2.604 66 A HA 0.752 5.072 4.320 -0.000 0.000 0.295 66 A C -1.726 175.825 177.584 -0.054 0.000 1.067 66 A CA -0.473 51.536 52.037 -0.045 0.000 0.683 66 A CB 1.445 20.386 19.000 -0.099 0.000 1.281 66 A HN 0.017 nan 8.150 nan 0.000 0.407 67 I N 1.410 121.913 120.570 -0.112 0.000 2.498 67 I HA 0.480 4.649 4.170 -0.000 0.000 0.290 67 I C -0.960 174.903 176.117 -0.424 0.000 1.032 67 I CA -0.384 60.789 61.300 -0.211 0.000 1.073 67 I CB 1.937 39.800 38.000 -0.228 0.000 1.251 67 I HN 0.503 nan 8.210 nan 0.000 0.426 68 I N 5.434 125.807 120.570 -0.329 0.000 2.389 68 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 68 I C -0.303 175.631 176.117 -0.305 0.000 0.999 68 I CA -0.430 60.671 61.300 -0.333 0.000 1.129 68 I CB 1.614 39.491 38.000 -0.205 0.000 1.288 68 I HN 0.574 nan 8.210 nan 0.000 0.444 69 N N 6.141 124.643 118.700 -0.330 0.000 2.485 69 N HA 0.349 5.088 4.740 -0.000 0.000 0.243 69 N C -0.114 175.352 175.510 -0.074 0.000 0.987 69 N CA -0.363 52.591 53.050 -0.161 0.000 0.940 69 N CB 1.217 39.661 38.487 -0.070 0.000 1.122 69 N HN 0.519 nan 8.380 nan 0.000 0.509 70 V N 0.966 120.845 119.914 -0.058 0.000 2.854 70 V HA 0.294 4.413 4.120 -0.000 0.000 0.366 70 V C 0.136 176.226 176.094 -0.007 0.000 1.322 70 V CA -0.632 61.651 62.300 -0.028 0.000 1.243 70 V CB -0.433 31.365 31.823 -0.042 0.000 1.337 70 V HN 0.487 nan 8.190 nan 0.000 0.585 71 S N 0.259 115.966 115.700 0.011 0.000 2.475 71 S HA 0.883 5.352 4.470 -0.000 0.000 0.281 71 S C 0.219 174.849 174.600 0.049 0.000 1.198 71 S CA 0.203 58.420 58.200 0.028 0.000 1.063 71 S CB 1.470 64.695 63.200 0.042 0.000 0.972 71 S HN 1.099 nan 8.310 nan 0.000 0.486 72 G N 0.347 109.176 108.800 0.049 0.000 2.694 72 G HA2 0.543 4.503 3.960 -0.000 0.000 0.290 72 G HA3 0.543 4.503 3.960 -0.000 0.000 0.290 72 G C 0.020 174.950 174.900 0.051 0.000 1.386 72 G CA -0.429 44.715 45.100 0.074 0.000 0.872 72 G HN 1.085 nan 8.290 nan 0.000 0.475 73 S N -1.413 114.325 115.700 0.063 0.000 2.593 73 S HA 0.390 4.860 4.470 -0.000 0.000 0.236 73 S C 1.573 176.184 174.600 0.017 0.000 0.991 73 S CA 0.870 59.094 58.200 0.039 0.000 0.963 73 S CB 0.309 63.540 63.200 0.051 0.000 0.865 73 S HN 2.464 nan 8.310 nan 0.000 0.488 74 G N 1.038 109.835 108.800 -0.005 0.000 2.258 74 G HA2 0.016 3.976 3.960 -0.000 0.000 0.274 74 G HA3 0.016 3.976 3.960 -0.000 0.000 0.274 74 G C 1.139 176.012 174.900 -0.046 0.000 1.021 74 G CA 0.364 45.436 45.100 -0.046 0.000 0.798 74 G HN 1.914 nan 8.290 nan 0.000 0.507 75 G N -1.365 107.428 108.800 -0.011 0.000 2.179 75 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 75 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 75 G C 1.129 176.049 174.900 0.034 0.000 0.977 75 G CA 1.301 46.413 45.100 0.020 0.000 0.641 75 G HN 0.813 nan 8.290 nan 0.000 0.533 76 K N -0.183 120.234 120.400 0.028 0.000 2.352 76 K HA 0.326 4.646 4.320 -0.000 0.000 0.194 76 K C 1.052 177.672 176.600 0.032 0.000 1.038 76 K CA 0.859 57.160 56.287 0.024 0.000 1.023 76 K CB 0.831 33.339 32.500 0.012 0.000 0.840 76 K HN 0.354 nan 8.250 nan 0.000 0.519 77 S N 0.930 116.656 115.700 0.045 0.000 2.606 77 S HA 0.306 4.776 4.470 -0.000 0.000 0.156 77 S C 0.728 175.366 174.600 0.063 0.000 1.308 77 S CA -0.251 57.977 58.200 0.047 0.000 1.228 77 S CB -0.372 62.851 63.200 0.039 0.000 1.568 77 S HN 0.044 nan 8.310 nan 0.000 0.397 78 L N 0.987 122.253 121.223 0.072 0.000 2.056 78 L HA -0.033 4.306 4.340 -0.000 0.000 0.207 78 L C 2.088 179.001 176.870 0.071 0.000 1.078 78 L CA 1.396 56.288 54.840 0.087 0.000 0.749 78 L CB -0.324 41.795 42.059 0.101 0.000 0.901 78 L HN 0.502 nan 8.230 nan 0.000 0.433 79 L N -0.427 120.830 121.223 0.057 0.000 2.027 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.206 79 L C 2.618 179.541 176.870 0.088 0.000 1.074 79 L CA 1.425 56.292 54.840 0.046 0.000 0.745 79 L CB -0.333 41.729 42.059 0.006 0.000 0.898 79 L HN 0.163 nan 8.230 nan 0.000 0.433 80 K N -0.956 119.500 120.400 0.092 0.000 2.062 80 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 80 K C 1.853 178.527 176.600 0.123 0.000 1.051 80 K CA 1.035 57.407 56.287 0.141 0.000 0.941 80 K CB 0.102 32.661 32.500 0.097 0.000 0.719 80 K HN 0.088 nan 8.250 nan 0.000 0.440 81 V N 1.003 120.967 119.914 0.083 0.000 2.602 81 V HA -0.102 4.018 4.120 -0.000 0.000 0.235 81 V C 1.069 177.202 176.094 0.065 0.000 1.087 81 V CA 1.459 63.796 62.300 0.061 0.000 1.117 81 V CB -0.210 31.644 31.823 0.051 0.000 0.820 81 V HN 0.164 nan 8.190 nan 0.000 0.490 82 D N 0.231 120.674 120.400 0.071 0.000 2.219 82 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 82 D C 1.598 177.921 176.300 0.040 0.000 0.970 82 D CA 0.950 54.984 54.000 0.056 0.000 0.851 82 D CB 0.122 40.959 40.800 0.060 0.000 0.943 82 D HN 0.308 nan 8.370 nan 0.000 0.488 83 L N -1.397 119.864 121.223 0.065 0.000 2.471 83 L HA 0.163 4.503 4.340 -0.000 0.000 0.186 83 L C 1.774 178.704 176.870 0.101 0.000 1.191 83 L CA 0.894 55.780 54.840 0.078 0.000 0.835 83 L CB -1.086 41.025 42.059 0.086 0.000 1.092 83 L HN 0.077 nan 8.230 nan 0.000 0.495 84 Y N 0.103 120.382 120.300 -0.035 0.000 2.163 84 Y HA -0.097 4.453 4.550 -0.000 0.000 0.288 84 Y C 2.160 178.031 175.900 -0.049 0.000 1.136 84 Y CA 1.481 59.545 58.100 -0.059 0.000 1.147 84 Y CB -0.262 38.172 38.460 -0.044 0.000 0.987 84 Y HN 0.340 nan 8.280 nan 0.000 0.509 85 G N -0.082 108.696 108.800 -0.037 0.000 2.446 85 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 85 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 85 G C 1.734 176.607 174.900 -0.044 0.000 1.168 85 G CA 0.993 46.035 45.100 -0.096 0.000 0.771 85 G HN 0.565 nan 8.290 nan 0.000 0.551 86 A N -0.000 122.823 122.820 0.006 0.000 1.877 86 A HA 0.067 4.387 4.320 -0.000 0.000 0.216 86 A C 2.623 180.194 177.584 -0.022 0.000 1.186 86 A CA 1.928 53.993 52.037 0.047 0.000 0.620 86 A CB -0.672 18.362 19.000 0.056 0.000 0.822 86 A HN 0.277 nan 8.150 nan 0.000 0.443 87 V N 0.164 119.998 119.914 -0.133 0.000 2.358 87 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 87 V C 2.431 178.341 176.094 -0.307 0.000 1.047 87 V CA 2.286 64.383 62.300 -0.338 0.000 1.035 87 V CB -0.669 30.845 31.823 -0.514 0.000 0.658 87 V HN 0.534 nan 8.190 nan 0.000 0.452 88 K N -0.513 119.721 120.400 -0.277 0.000 2.097 88 K HA -0.125 4.194 4.320 -0.000 0.000 0.206 88 K C 1.084 177.636 176.600 -0.079 0.000 1.049 88 K CA 0.722 56.864 56.287 -0.241 0.000 0.933 88 K CB -0.273 32.001 32.500 -0.377 0.000 0.717 88 K HN 0.255 nan 8.250 nan 0.000 0.442 92 A N 1.285 124.118 122.820 0.023 0.000 1.902 92 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 92 A C 2.119 179.734 177.584 0.052 0.000 1.181 92 A CA 1.933 53.997 52.037 0.044 0.000 0.623 92 A CB -0.662 18.394 19.000 0.093 0.000 0.818 92 A HN 0.401 nan 8.150 nan 0.000 0.443 93 A N -0.041 122.831 122.820 0.086 0.000 1.902 93 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 93 A C 1.943 179.564 177.584 0.061 0.000 1.181 93 A CA 1.657 53.758 52.037 0.107 0.000 0.623 93 A CB -0.530 18.605 19.000 0.224 0.000 0.818 93 A HN 0.641 nan 8.150 nan 0.000 0.443 94 E N -0.137 120.083 120.200 0.034 0.000 2.072 94 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 94 E C 2.046 178.657 176.600 0.018 0.000 0.985 94 E CA 1.241 57.655 56.400 0.023 0.000 0.801 94 E CB -0.204 29.503 29.700 0.012 0.000 0.750 94 E HN 0.593 nan 8.360 nan 0.000 0.452 95 K N 0.623 121.030 120.400 0.011 0.000 2.097 95 K HA -0.092 4.228 4.320 -0.000 0.000 0.206 95 K C 2.003 178.599 176.600 -0.008 0.000 1.049 95 K CA 1.179 57.464 56.287 -0.004 0.000 0.933 95 K CB -0.069 32.423 32.500 -0.014 0.000 0.717 95 K HN 0.024 nan 8.250 nan 0.000 0.442 96 A N 0.882 123.707 122.820 0.007 0.000 2.238 96 A HA -0.047 4.272 4.320 -0.000 0.000 0.208 96 A C -0.150 177.472 177.584 0.063 0.000 1.177 96 A CA 0.345 52.395 52.037 0.021 0.000 0.804 96 A CB -0.185 18.827 19.000 0.021 0.000 0.823 96 A HN 0.389 nan 8.150 nan 0.000 0.482 97 E N -1.117 119.111 120.200 0.046 0.000 2.416 97 E HA -0.132 4.218 4.350 -0.000 0.000 0.249 97 E C -0.894 175.738 176.600 0.055 0.000 1.124 97 E CA 0.466 56.897 56.400 0.050 0.000 0.732 97 E CB -2.081 27.652 29.700 0.055 0.000 1.286 97 E HN 0.306 nan 8.360 nan 0.000 0.394 98 V N 1.132 121.082 119.914 0.059 0.000 2.347 98 V HA 0.143 4.262 4.120 -0.000 0.000 0.280 98 V C 1.194 177.341 176.094 0.089 0.000 1.021 98 V CA -0.536 61.802 62.300 0.062 0.000 0.847 98 V CB 1.702 33.558 31.823 0.055 0.000 0.990 98 V HN 0.127 nan 8.190 nan 0.000 0.444 99 K N 2.478 122.924 120.400 0.076 0.000 2.128 99 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 99 K C 1.066 177.742 176.600 0.125 0.000 1.050 99 K CA 0.315 56.654 56.287 0.086 0.000 0.966 99 K CB 0.160 32.694 32.500 0.057 0.000 0.759 99 K HN 0.409 nan 8.250 nan 0.000 0.454 100 R N 0.540 121.102 120.500 0.103 0.000 2.316 100 R HA 0.116 4.455 4.340 -0.000 0.000 0.314 100 R C -1.333 175.067 176.300 0.167 0.000 1.069 100 R CA 0.110 56.272 56.100 0.103 0.000 0.959 100 R CB -0.237 30.082 30.300 0.032 0.000 0.987 100 R HN -0.129 nan 8.270 nan 0.000 0.446 101 F N 5.665 125.638 119.950 0.039 0.000 2.617 101 F HA 0.485 5.012 4.527 -0.000 0.000 0.325 101 F C -1.222 174.617 175.800 0.066 0.000 1.179 101 F CA -0.822 57.210 58.000 0.053 0.000 0.965 101 F CB 1.137 40.186 39.000 0.081 0.000 1.232 101 F HN 0.396 nan 8.300 nan 0.000 0.461 102 I N 6.878 127.371 120.570 -0.129 0.000 2.378 102 I HA 0.397 4.566 4.170 -0.000 0.000 0.291 102 I C -1.392 174.682 176.117 -0.073 0.000 0.992 102 I CA -1.036 60.253 61.300 -0.020 0.000 1.154 102 I CB 1.832 39.791 38.000 -0.068 0.000 1.315 102 I HN 0.398 nan 8.210 nan 0.000 0.448 103 L N 7.774 129.061 121.223 0.106 0.000 2.333 103 L HA 0.522 4.861 4.340 -0.000 0.000 0.280 103 L C -1.037 175.873 176.870 0.066 0.000 1.004 103 L CA -0.637 54.270 54.840 0.112 0.000 0.820 103 L CB 1.629 43.838 42.059 0.250 0.000 1.247 103 L HN 0.484 nan 8.230 nan 0.000 0.416 104 L N 4.592 125.835 121.223 0.033 0.000 2.315 104 L HA 0.526 4.865 4.340 -0.000 0.000 0.283 104 L C 0.196 177.089 176.870 0.038 0.000 1.089 104 L CA 1.063 55.921 54.840 0.030 0.000 0.833 104 L CB 0.639 42.708 42.059 0.016 0.000 1.170 104 L HN 0.850 nan 8.230 nan 0.000 0.442 105 S N 3.106 118.826 115.700 0.034 0.000 3.986 105 S HA 0.704 5.174 4.470 -0.000 0.000 0.228 105 S C -0.359 174.248 174.600 0.013 0.000 1.044 105 S CA 0.125 58.327 58.200 0.004 0.000 1.556 105 S CB 1.175 64.377 63.200 0.004 0.000 1.056 105 S HN 0.809 nan 8.310 nan 0.000 0.715 106 T N 0.641 115.190 114.554 -0.009 0.000 2.932 106 T HA 0.473 4.823 4.350 -0.000 0.000 0.318 106 T C -1.209 173.553 174.700 0.103 0.000 1.265 106 T CA -0.534 61.577 62.100 0.019 0.000 1.036 106 T CB 0.855 69.678 68.868 -0.076 0.000 1.209 106 T HN 0.568 nan 8.240 nan 0.000 0.484 107 I N 5.095 125.733 120.570 0.112 0.000 2.906 107 I HA 0.171 4.341 4.170 -0.000 0.000 0.302 107 I C 0.556 176.827 176.117 0.257 0.000 1.220 107 I CA 0.977 62.271 61.300 -0.010 0.000 1.441 107 I CB -0.872 36.975 38.000 -0.254 0.000 1.336 107 I HN 0.920 nan 8.210 nan 0.000 0.565 108 F N 3.059 123.256 119.950 0.411 0.000 2.953 108 F HA -0.351 4.176 4.527 -0.000 0.000 0.292 108 F C 1.873 178.070 175.800 0.661 0.000 0.747 108 F CA 0.492 58.760 58.000 0.448 0.000 1.222 108 F CB -2.125 37.110 39.000 0.392 0.000 1.457 108 F HN 0.683 nan 8.300 nan 0.000 0.383 109 S N 0.142 116.231 115.700 0.647 0.000 2.419 109 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 109 S C 1.139 176.128 174.600 0.648 0.000 1.019 109 S CA 1.445 59.991 58.200 0.576 0.000 0.982 109 S CB -0.150 63.178 63.200 0.213 0.000 0.789 109 S HN 0.642 nan 8.310 nan 0.000 0.490 110 L N 0.165 121.660 121.223 0.453 0.000 2.818 110 L HA 0.376 4.716 4.340 -0.000 0.000 0.243 110 L C 0.284 177.256 176.870 0.170 0.000 1.185 110 L CA 0.027 55.066 54.840 0.333 0.000 0.988 110 L CB 0.061 42.224 42.059 0.173 0.000 1.292 110 L HN 0.260 nan 8.230 nan 0.000 0.519 111 Q N -0.247 119.631 119.800 0.129 0.000 3.122 111 Q HA 0.202 4.542 4.340 -0.000 0.000 0.282 111 Q C -1.870 173.762 176.000 -0.614 0.000 0.947 111 Q CA -1.541 54.175 55.803 -0.144 0.000 0.812 111 Q CB 1.398 30.110 28.738 -0.043 0.000 1.333 111 Q HN -0.036 nan 8.270 nan 0.000 0.430 112 P HA -0.245 nan 4.420 nan 0.000 0.219 112 P C 1.077 177.708 177.300 -1.116 0.000 1.146 112 P CA 1.156 63.041 63.100 -2.024 0.000 0.808 112 P CB 0.249 31.004 31.700 -1.575 0.000 0.779 113 E N 0.791 120.592 120.200 -0.665 0.000 2.401 113 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 113 E C 0.971 177.315 176.600 -0.427 0.000 1.023 113 E CA 1.185 57.326 56.400 -0.433 0.000 0.859 113 E CB -0.613 28.900 29.700 -0.312 0.000 0.780 113 E HN 0.320 nan 8.360 nan 0.000 0.523 114 K N 0.034 120.105 120.400 -0.548 0.000 2.373 114 K HA 0.090 4.410 4.320 -0.000 0.000 0.202 114 K C -0.417 175.811 176.600 -0.620 0.000 1.025 114 K CA -0.389 55.525 56.287 -0.621 0.000 1.115 114 K CB 0.309 32.182 32.500 -1.044 0.000 0.858 114 K HN 0.065 nan 8.250 nan 0.000 0.525 115 W N 2.406 123.279 121.300 -0.712 0.000 1.564 115 W HA 0.265 4.925 4.660 -0.000 0.000 0.480 115 W C -0.148 176.087 176.519 -0.474 0.000 0.699 115 W CA -0.886 55.935 57.345 -0.872 0.000 1.985 115 W CB -1.328 27.857 29.460 -0.459 0.000 1.738 115 W HN -0.076 nan 8.180 nan 0.000 0.218 116 I N 2.069 122.477 120.570 -0.269 0.000 2.378 116 I HA 0.712 4.882 4.170 -0.000 0.000 0.291 116 I C 0.911 177.119 176.117 0.152 0.000 0.992 116 I CA -0.241 61.039 61.300 -0.034 0.000 1.154 116 I CB 1.219 39.170 38.000 -0.081 0.000 1.315 116 I HN 0.353 nan 8.210 nan 0.000 0.448 117 G N 3.835 112.715 108.800 0.134 0.000 2.592 117 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.684 117 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.684 117 G C 0.416 175.401 174.900 0.140 0.000 1.291 117 G CA -0.235 44.946 45.100 0.136 0.000 0.891 117 G HN 0.854 nan 8.290 nan 0.000 0.544 118 A N -0.541 122.331 122.820 0.087 0.000 1.972 118 A HA 0.283 4.603 4.320 -0.000 0.000 0.219 118 A C 2.789 180.390 177.584 0.028 0.000 1.169 118 A CA 2.739 54.807 52.037 0.053 0.000 0.635 118 A CB -0.897 18.121 19.000 0.030 0.000 0.810 118 A HN 2.351 nan 8.150 nan 0.000 0.446 119 G N -1.141 107.664 108.800 0.008 0.000 2.404 119 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 119 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 119 G C 1.325 176.097 174.900 -0.213 0.000 1.174 119 G CA 1.057 46.083 45.100 -0.123 0.000 0.780 119 G HN 0.451 nan 8.290 nan 0.000 0.537 120 F N 1.379 121.281 119.950 -0.080 0.000 2.259 120 F HA 0.066 4.593 4.527 0.000 0.000 0.298 120 F C 2.419 178.144 175.800 -0.125 0.000 1.088 120 F CA 1.049 58.926 58.000 -0.205 0.000 1.358 120 F CB -0.079 38.774 39.000 -0.246 0.000 1.040 120 F HN 0.031 nan 8.300 nan 0.000 0.505 121 D N 0.414 120.887 120.400 0.121 0.000 2.116 121 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 121 D C 2.339 178.671 176.300 0.052 0.000 0.998 121 D CA 1.593 55.643 54.000 0.085 0.000 0.836 121 D CB -0.640 40.204 40.800 0.073 0.000 0.951 121 D HN 0.240 nan 8.370 nan 0.000 0.449 122 A N -0.079 122.754 122.820 0.023 0.000 2.015 122 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 122 A C 1.945 179.543 177.584 0.024 0.000 1.163 122 A CA 0.742 52.786 52.037 0.011 0.000 0.646 122 A CB -0.319 18.671 19.000 -0.016 0.000 0.806 122 A HN 0.252 nan 8.150 nan 0.000 0.448 123 L N -1.104 120.140 121.223 0.035 0.000 2.872 123 L HA 0.157 4.497 4.340 -0.000 0.000 0.245 123 L C 1.723 178.714 176.870 0.200 0.000 1.211 123 L CA -0.204 54.711 54.840 0.126 0.000 1.013 123 L CB 0.314 42.473 42.059 0.166 0.000 1.326 123 L HN 0.147 nan 8.230 nan 0.000 0.525 124 K N 0.909 121.374 120.400 0.109 0.000 2.032 124 K HA -0.182 4.138 4.320 -0.000 0.000 0.209 124 K C 1.486 178.158 176.600 0.121 0.000 1.048 124 K CA 1.792 58.132 56.287 0.089 0.000 0.927 124 K CB -0.007 32.557 32.500 0.106 0.000 0.712 124 K HN 0.173 nan 8.250 nan 0.000 0.441 125 D N -0.845 119.636 120.400 0.134 0.000 2.097 125 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 125 D C 1.831 178.219 176.300 0.147 0.000 0.989 125 D CA 1.173 55.253 54.000 0.134 0.000 0.827 125 D CB -0.459 40.409 40.800 0.114 0.000 0.966 125 D HN 0.259 nan 8.370 nan 0.000 0.456 126 Y N 0.646 120.969 120.300 0.038 0.000 2.128 126 Y HA -0.331 4.219 4.550 0.000 0.000 0.284 126 Y C 2.221 178.071 175.900 -0.085 0.000 1.154 126 Y CA 1.558 59.649 58.100 -0.015 0.000 1.149 126 Y CB -0.744 37.697 38.460 -0.032 0.000 0.976 126 Y HN -0.033 nan 8.280 nan 0.000 0.505 127 Y N -0.138 120.042 120.300 -0.200 0.000 2.165 127 Y HA -0.286 4.264 4.550 -0.001 0.000 0.286 127 Y C 2.453 178.195 175.900 -0.263 0.000 1.155 127 Y CA 2.107 59.915 58.100 -0.486 0.000 1.164 127 Y CB -0.564 37.253 38.460 -1.072 0.000 0.978 127 Y HN 0.142 nan 8.280 nan 0.000 0.513 128 I N -0.900 119.714 120.570 0.073 0.000 2.179 128 I HA -0.345 3.825 4.170 -0.000 0.000 0.242 128 I C 2.596 178.930 176.117 0.361 0.000 1.088 128 I CA 1.161 62.675 61.300 0.357 0.000 1.357 128 I CB -0.700 37.516 38.000 0.360 0.000 1.051 128 I HN 0.179 nan 8.210 nan 0.000 0.409 129 A N 0.846 123.751 122.820 0.142 0.000 1.883 129 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 129 A C 2.303 179.905 177.584 0.029 0.000 1.186 129 A CA 1.621 53.713 52.037 0.091 0.000 0.624 129 A CB -0.380 18.626 19.000 0.010 0.000 0.822 129 A HN 0.218 nan 8.150 nan 0.000 0.444 130 K N -0.700 119.587 120.400 -0.188 0.000 2.097 130 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 130 K C 1.958 178.547 176.600 -0.017 0.000 1.050 130 K CA 1.437 57.588 56.287 -0.227 0.000 0.938 130 K CB -0.836 31.320 32.500 -0.573 0.000 0.718 130 K HN 0.811 nan 8.250 nan 0.000 0.442 131 H N -0.309 118.762 119.070 0.002 0.000 2.290 131 H HA -0.127 4.428 4.556 -0.000 0.000 0.298 131 H C 1.833 177.118 175.328 -0.072 0.000 1.087 131 H CA 1.833 57.911 56.048 0.050 0.000 1.291 131 H CB -0.030 29.852 29.762 0.200 0.000 1.369 131 H HN 0.079 nan 8.280 nan 0.000 0.492 132 F N 0.579 120.553 119.950 0.039 0.000 2.234 132 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 132 F C 2.898 178.690 175.800 -0.013 0.000 1.087 132 F CA 0.908 58.894 58.000 -0.023 0.000 1.340 132 F CB -0.450 38.590 39.000 0.067 0.000 1.031 132 F HN 0.239 nan 8.300 nan 0.000 0.500 133 A N -0.125 122.775 122.820 0.134 0.000 1.930 133 A HA -0.169 4.150 4.320 -0.000 0.000 0.217 133 A C 1.919 179.514 177.584 0.018 0.000 1.175 133 A CA 1.974 54.052 52.037 0.068 0.000 0.627 133 A CB -0.697 18.323 19.000 0.032 0.000 0.815 133 A HN 0.238 nan 8.150 nan 0.000 0.443 134 D N 0.058 120.431 120.400 -0.045 0.000 2.144 134 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 134 D C 1.940 178.145 176.300 -0.157 0.000 0.978 134 D CA 0.774 54.715 54.000 -0.097 0.000 0.833 134 D CB -0.317 40.442 40.800 -0.067 0.000 0.961 134 D HN 0.441 nan 8.370 nan 0.000 0.470 135 L N -0.323 120.773 121.223 -0.211 0.000 2.046 135 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 135 L C 2.414 179.220 176.870 -0.108 0.000 1.077 135 L CA 1.071 55.784 54.840 -0.212 0.000 0.747 135 L CB -0.456 41.419 42.059 -0.307 0.000 0.896 135 L HN 0.057 nan 8.230 nan 0.000 0.432 136 Y N 0.226 120.453 120.300 -0.122 0.000 2.128 136 Y HA -0.315 4.235 4.550 -0.000 0.000 0.284 136 Y C 2.414 178.209 175.900 -0.175 0.000 1.154 136 Y CA 1.711 59.751 58.100 -0.099 0.000 1.149 136 Y CB -0.163 38.267 38.460 -0.050 0.000 0.976 136 Y HN 0.033 nan 8.280 nan 0.000 0.505 137 L N -0.135 121.068 121.223 -0.034 0.000 2.017 137 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 137 L C 2.487 179.073 176.870 -0.474 0.000 1.073 137 L CA 2.740 57.426 54.840 -0.256 0.000 0.745 137 L CB -1.303 40.557 42.059 -0.331 0.000 0.894 137 L HN 0.490 nan 8.230 nan 0.000 0.432 138 T N -4.650 109.624 114.554 -0.467 0.000 3.043 138 T HA -0.038 4.312 4.350 -0.000 0.000 0.263 138 T C 1.739 176.335 174.700 -0.174 0.000 1.094 138 T CA 1.038 62.886 62.100 -0.420 0.000 1.127 138 T CB -0.081 68.629 68.868 -0.262 0.000 0.905 138 T HN 0.364 nan 8.240 nan 0.000 0.490 139 K N -0.182 120.098 120.400 -0.200 0.000 2.436 139 K HA 0.243 4.563 4.320 -0.000 0.000 0.198 139 K C 1.241 177.700 176.600 -0.235 0.000 1.174 139 K CA 0.097 56.281 56.287 -0.171 0.000 0.951 139 K CB 0.793 33.202 32.500 -0.151 0.000 1.040 139 K HN 0.063 nan 8.250 nan 0.000 0.536 140 E N 1.183 121.151 120.200 -0.386 0.000 2.693 140 E HA 0.057 4.407 4.350 -0.000 0.000 0.214 140 E C -0.238 176.100 176.600 -0.436 0.000 0.990 140 E CA 0.264 56.336 56.400 -0.546 0.000 1.047 140 E CB 1.377 30.439 29.700 -1.062 0.000 1.039 140 E HN 0.278 nan 8.360 nan 0.000 0.475 141 T N -2.929 111.480 114.554 -0.241 0.000 2.887 141 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 141 T C 0.204 174.873 174.700 -0.051 0.000 1.087 141 T CA -0.789 61.244 62.100 -0.111 0.000 1.009 141 T CB 1.240 70.057 68.868 -0.085 0.000 1.203 141 T HN -0.143 nan 8.240 nan 0.000 0.518 142 N N 0.127 118.816 118.700 -0.019 0.000 2.275 142 N HA 0.320 5.059 4.740 -0.000 0.000 0.236 142 N C -0.249 175.286 175.510 0.042 0.000 1.154 142 N CA -0.300 52.754 53.050 0.007 0.000 0.866 142 N CB 0.173 38.653 38.487 -0.012 0.000 1.093 142 N HN 0.403 nan 8.380 nan 0.000 0.515 143 L N 0.645 121.911 121.223 0.072 0.000 2.452 143 L HA 0.102 4.442 4.340 -0.000 0.000 0.267 143 L C 0.216 177.174 176.870 0.147 0.000 1.188 143 L CA -0.054 54.849 54.840 0.106 0.000 0.821 143 L CB 0.483 42.579 42.059 0.062 0.000 1.102 143 L HN 0.066 nan 8.230 nan 0.000 0.470 144 D N 1.810 122.273 120.400 0.105 0.000 2.551 144 D HA 0.147 4.787 4.640 -0.000 0.000 0.223 144 D C -0.455 175.893 176.300 0.079 0.000 1.144 144 D CA 0.154 54.174 54.000 0.033 0.000 1.025 144 D CB -0.305 40.515 40.800 0.033 0.000 1.085 144 D HN 0.236 nan 8.370 nan 0.000 0.506 145 Y N -1.170 119.175 120.300 0.076 0.000 2.403 145 Y HA 0.689 5.239 4.550 -0.001 0.000 0.323 145 Y C -0.034 175.914 175.900 0.081 0.000 1.226 145 Y CA -0.852 57.317 58.100 0.115 0.000 1.235 145 Y CB 1.093 39.607 38.460 0.090 0.000 1.248 145 Y HN -0.164 nan 8.280 nan 0.000 0.489 146 T N 4.363 119.109 114.554 0.321 0.000 2.921 146 T HA 0.489 4.838 4.350 -0.000 0.000 0.297 146 T C -0.782 174.079 174.700 0.269 0.000 1.013 146 T CA -0.587 61.652 62.100 0.231 0.000 0.990 146 T CB 0.971 69.882 68.868 0.071 0.000 1.023 146 T HN 0.611 nan 8.240 nan 0.000 0.447 147 I N 3.318 124.041 120.570 0.256 0.000 2.339 147 I HA 0.457 4.626 4.170 -0.000 0.000 0.290 147 I C -0.615 175.569 176.117 0.112 0.000 0.994 147 I CA -0.926 60.473 61.300 0.164 0.000 1.191 147 I CB 1.355 39.436 38.000 0.135 0.000 1.343 147 I HN 0.462 nan 8.210 nan 0.000 0.458 148 I N 6.441 127.057 120.570 0.078 0.000 2.336 148 I HA 0.229 4.399 4.170 -0.000 0.000 0.292 148 I C -0.415 175.733 176.117 0.053 0.000 0.991 148 I CA 0.090 61.423 61.300 0.055 0.000 1.227 148 I CB 1.112 39.130 38.000 0.030 0.000 1.366 148 I HN 0.526 nan 8.210 nan 0.000 0.466 149 Q N 8.634 128.466 119.800 0.054 0.000 2.700 149 Q HA 0.413 4.753 4.340 -0.000 0.000 0.249 149 Q C -2.392 173.630 176.000 0.037 0.000 1.033 149 Q CA -1.759 54.076 55.803 0.054 0.000 0.804 149 Q CB 0.914 29.698 28.738 0.078 0.000 1.164 149 Q HN 0.437 nan 8.270 nan 0.000 0.500 150 P HA 0.117 nan 4.420 nan 0.000 0.276 150 P C 0.275 177.592 177.300 0.027 0.000 1.252 150 P CA -0.145 62.973 63.100 0.029 0.000 0.802 150 P CB 0.841 32.555 31.700 0.023 0.000 1.035 151 G N -0.049 108.768 108.800 0.029 0.000 2.494 151 G HA2 0.449 4.408 3.960 -0.000 0.000 0.270 151 G HA3 0.449 4.408 3.960 -0.000 0.000 0.270 151 G C -0.516 174.383 174.900 -0.001 0.000 1.423 151 G CA -0.401 44.704 45.100 0.008 0.000 1.055 151 G HN 0.624 nan 8.290 nan 0.000 0.536 152 A N -1.013 121.791 122.820 -0.026 0.000 2.565 152 A HA 0.366 4.686 4.320 -0.000 0.000 0.237 152 A C 0.309 177.875 177.584 -0.029 0.000 1.053 152 A CA 0.120 52.130 52.037 -0.044 0.000 0.755 152 A CB -0.336 18.628 19.000 -0.060 0.000 0.980 152 A HN 0.492 nan 8.150 nan 0.000 0.506 153 L N 3.064 124.262 121.223 -0.040 0.000 2.290 153 L HA 0.430 4.770 4.340 -0.000 0.000 0.284 153 L C 1.020 177.872 176.870 -0.031 0.000 1.078 153 L CA -0.239 54.582 54.840 -0.031 0.000 0.815 153 L CB 1.050 43.086 42.059 -0.039 0.000 1.162 153 L HN 0.909 nan 8.230 nan 0.000 0.435 154 T N -1.456 113.087 114.554 -0.020 0.000 2.942 154 T HA 0.366 4.716 4.350 -0.000 0.000 0.289 154 T C 0.294 174.985 174.700 -0.015 0.000 1.044 154 T CA -0.813 61.276 62.100 -0.018 0.000 1.023 154 T CB 1.811 70.672 68.868 -0.012 0.000 1.123 154 T HN 0.628 nan 8.240 nan 0.000 0.512 155 E N 0.120 120.311 120.200 -0.015 0.000 2.451 155 E HA 0.135 4.485 4.350 -0.000 0.000 0.194 155 E C 0.122 176.717 176.600 -0.008 0.000 1.027 155 E CA -0.231 56.161 56.400 -0.012 0.000 0.914 155 E CB 0.426 30.117 29.700 -0.014 0.000 1.054 155 E HN 0.645 nan 8.360 nan 0.000 0.461 156 E N 1.602 121.798 120.200 -0.006 0.000 2.409 156 E HA 0.022 4.372 4.350 -0.000 0.000 0.257 156 E C 0.078 176.676 176.600 -0.002 0.000 1.150 156 E CA 0.011 56.408 56.400 -0.004 0.000 0.942 156 E CB 0.617 30.316 29.700 -0.001 0.000 0.979 156 E HN 0.059 nan 8.360 nan 0.000 0.447 157 E N 0.482 120.681 120.200 -0.001 0.000 2.384 157 E HA 0.128 4.478 4.350 -0.000 0.000 0.266 157 E C -0.458 176.142 176.600 -0.000 0.000 1.012 157 E CA -0.141 56.258 56.400 -0.001 0.000 0.901 157 E CB 0.923 30.623 29.700 -0.000 0.000 0.967 157 E HN 0.500 nan 8.360 nan 0.000 0.435 158 A N 2.525 125.344 122.820 -0.002 0.000 2.565 158 A HA 0.044 4.363 4.320 -0.000 0.000 0.237 158 A C 1.307 178.891 177.584 -0.001 0.000 1.053 158 A CA 0.717 52.752 52.037 -0.002 0.000 0.755 158 A CB -0.046 18.951 19.000 -0.006 0.000 0.980 158 A HN 0.706 nan 8.150 nan 0.000 0.506 159 T N -0.599 113.956 114.554 0.001 0.000 3.037 159 T HA 0.403 4.753 4.350 -0.000 0.000 0.251 159 T C 1.468 176.168 174.700 0.000 0.000 1.079 159 T CA 1.072 63.174 62.100 0.003 0.000 1.067 159 T CB -0.039 68.833 68.868 0.007 0.000 0.948 159 T HN 2.431 nan 8.240 nan 0.000 0.496 160 G N 1.408 110.206 108.800 -0.003 0.000 2.184 160 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.264 160 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.264 160 G C -0.103 174.794 174.900 -0.006 0.000 0.975 160 G CA 0.449 45.546 45.100 -0.005 0.000 0.642 160 G HN 0.663 nan 8.290 nan 0.000 0.536 161 L N 0.981 122.201 121.223 -0.005 0.000 2.356 161 L HA 0.820 5.160 4.340 -0.000 0.000 0.277 161 L C 0.525 177.383 176.870 -0.020 0.000 0.996 161 L CA -1.260 53.575 54.840 -0.008 0.000 0.822 161 L CB 1.656 43.716 42.059 0.002 0.000 1.256 161 L HN 0.359 nan 8.230 nan 0.000 0.413 162 I N -1.893 118.652 120.570 -0.043 0.000 3.239 162 I HA 0.736 4.905 4.170 -0.000 0.000 0.314 162 I C -1.444 174.583 176.117 -0.149 0.000 1.126 162 I CA -0.725 60.516 61.300 -0.099 0.000 0.973 162 I CB 2.820 40.765 38.000 -0.091 0.000 1.252 162 I HN 0.350 nan 8.210 nan 0.000 0.463 163 D N 1.958 122.160 120.400 -0.330 0.000 2.661 163 D HA 0.664 5.304 4.640 -0.000 0.000 0.228 163 D C -1.170 174.926 176.300 -0.340 0.000 1.183 163 D CA -0.097 53.725 54.000 -0.296 0.000 0.844 163 D CB 3.222 43.890 40.800 -0.220 0.000 1.555 163 D HN 0.736 nan 8.370 nan 0.000 0.453 164 I N -1.783 118.713 120.570 -0.125 0.000 2.934 164 I HA 0.520 4.689 4.170 -0.000 0.000 0.306 164 I C -0.330 175.808 176.117 0.035 0.000 1.110 164 I CA -0.755 60.518 61.300 -0.044 0.000 1.019 164 I CB 1.996 39.989 38.000 -0.011 0.000 1.227 164 I HN 0.113 nan 8.210 nan 0.000 0.434 165 N N 2.278 121.019 118.700 0.069 0.000 2.727 165 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 165 N C -0.267 175.311 175.510 0.113 0.000 1.048 165 N CA 1.468 54.575 53.050 0.096 0.000 0.714 165 N CB -1.147 37.389 38.487 0.081 0.000 0.959 165 N HN 0.975 nan 8.380 nan 0.000 0.544 166 D N -0.823 119.666 120.400 0.148 0.000 2.479 166 D HA 0.096 4.736 4.640 -0.000 0.000 0.218 166 D C 0.026 176.441 176.300 0.191 0.000 1.177 166 D CA -0.059 54.037 54.000 0.160 0.000 0.830 166 D CB 0.162 41.074 40.800 0.187 0.000 1.014 166 D HN 0.127 nan 8.370 nan 0.000 0.503 167 E N -0.610 119.733 120.200 0.238 0.000 2.722 167 E HA -0.140 4.210 4.350 -0.000 0.000 0.265 167 E C -0.631 176.214 176.600 0.409 0.000 1.081 167 E CA 0.399 57.020 56.400 0.369 0.000 0.781 167 E CB -1.967 27.884 29.700 0.252 0.000 1.372 167 E HN 0.304 nan 8.360 nan 0.000 0.423 168 V N 1.002 121.069 119.914 0.255 0.000 2.459 168 V HA 0.335 4.455 4.120 -0.000 0.000 0.295 168 V C 0.474 176.566 176.094 -0.004 0.000 1.029 168 V CA -0.388 61.990 62.300 0.131 0.000 0.874 168 V CB 1.959 33.755 31.823 -0.045 0.000 0.985 168 V HN 0.187 nan 8.190 nan 0.000 0.438 169 S N 4.030 119.735 115.700 0.009 0.000 2.410 169 S HA 0.805 5.274 4.470 -0.000 0.000 0.304 169 S C -0.200 174.356 174.600 -0.073 0.000 1.095 169 S CA 0.190 58.352 58.200 -0.063 0.000 1.089 169 S CB 0.309 63.569 63.200 0.099 0.000 0.968 169 S HN 1.200 nan 8.310 nan 0.000 0.480 170 A N 3.572 126.331 122.820 -0.102 0.000 2.609 170 A HA 0.765 5.085 4.320 -0.000 0.000 0.291 170 A C -0.052 177.534 177.584 0.003 0.000 1.096 170 A CA -0.677 51.302 52.037 -0.097 0.000 0.684 170 A CB 0.885 19.727 19.000 -0.263 0.000 1.282 170 A HN 1.188 nan 8.150 nan 0.000 0.412 171 S N 0.842 116.545 115.700 0.006 0.000 2.584 171 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 171 S C -0.197 174.437 174.600 0.057 0.000 1.346 171 S CA -0.015 58.196 58.200 0.020 0.000 1.018 171 S CB -0.026 63.175 63.200 0.002 0.000 0.899 171 S HN 0.975 nan 8.310 nan 0.000 0.542 172 N N -0.205 118.517 118.700 0.036 0.000 2.308 172 N HA 0.308 5.047 4.740 -0.000 0.000 0.283 172 N C -0.996 174.521 175.510 0.011 0.000 1.105 172 N CA -0.882 52.188 53.050 0.033 0.000 0.840 172 N CB 1.711 40.219 38.487 0.035 0.000 1.633 172 N HN 0.775 nan 8.380 nan 0.000 0.476 173 T N -1.273 113.286 114.554 0.008 0.000 2.900 173 T HA 0.204 4.553 4.350 -0.000 0.000 0.307 173 T C 1.577 176.274 174.700 -0.005 0.000 1.065 173 T CA -0.520 61.580 62.100 -0.001 0.000 1.105 173 T CB 0.562 69.429 68.868 -0.001 0.000 0.979 173 T HN 0.519 nan 8.240 nan 0.000 0.544 174 I N 2.326 122.891 120.570 -0.009 0.000 2.208 174 I HA -0.061 4.108 4.170 -0.000 0.000 0.245 174 I C 2.802 178.912 176.117 -0.013 0.000 1.097 174 I CA 1.648 62.941 61.300 -0.012 0.000 1.363 174 I CB -0.877 37.114 38.000 -0.015 0.000 1.051 174 I HN 0.963 nan 8.210 nan 0.000 0.413 175 G N 0.313 109.106 108.800 -0.011 0.000 2.440 175 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 175 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 175 G C 1.310 176.201 174.900 -0.014 0.000 1.154 175 G CA 0.926 46.018 45.100 -0.013 0.000 0.767 175 G HN 0.312 nan 8.290 nan 0.000 0.552 176 D N 0.160 120.554 120.400 -0.011 0.000 2.178 176 D HA -0.060 4.580 4.640 -0.000 0.000 0.202 176 D C 2.772 179.064 176.300 -0.013 0.000 0.974 176 D CA 0.575 54.568 54.000 -0.011 0.000 0.841 176 D CB -0.096 40.699 40.800 -0.008 0.000 0.953 176 D HN 0.215 nan 8.370 nan 0.000 0.478 177 V N 1.789 121.696 119.914 -0.012 0.000 2.295 177 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 177 V C 2.638 178.720 176.094 -0.019 0.000 1.049 177 V CA 1.823 64.115 62.300 -0.012 0.000 1.024 177 V CB -0.791 31.027 31.823 -0.008 0.000 0.648 177 V HN 0.158 nan 8.190 nan 0.000 0.447 178 A N -0.016 122.790 122.820 -0.023 0.000 1.883 178 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 178 A C 1.993 179.558 177.584 -0.031 0.000 1.186 178 A CA 2.125 54.143 52.037 -0.032 0.000 0.624 178 A CB -0.661 18.317 19.000 -0.036 0.000 0.822 178 A HN 0.546 nan 8.150 nan 0.000 0.444 179 D N -0.755 119.630 120.400 -0.025 0.000 2.178 179 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 179 D C 1.956 178.246 176.300 -0.016 0.000 0.974 179 D CA 1.662 55.650 54.000 -0.020 0.000 0.841 179 D CB -0.552 40.238 40.800 -0.017 0.000 0.953 179 D HN 0.414 nan 8.370 nan 0.000 0.478 180 T N 0.998 115.542 114.554 -0.018 0.000 2.777 180 T HA -0.038 4.312 4.350 -0.000 0.000 0.266 180 T C 2.238 176.926 174.700 -0.021 0.000 1.040 180 T CA 0.442 62.532 62.100 -0.017 0.000 1.141 180 T CB -0.089 68.769 68.868 -0.017 0.000 0.868 180 T HN 0.149 nan 8.240 nan 0.000 0.444 181 I N 1.030 121.585 120.570 -0.026 0.000 2.226 181 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 181 I C 2.607 178.699 176.117 -0.042 0.000 1.100 181 I CA 1.346 62.623 61.300 -0.038 0.000 1.374 181 I CB -0.317 37.656 38.000 -0.046 0.000 1.057 181 I HN 0.208 nan 8.210 nan 0.000 0.413 182 K N 1.053 121.435 120.400 -0.029 0.000 2.074 182 K HA -0.294 4.026 4.320 -0.000 0.000 0.209 182 K C 2.074 178.684 176.600 0.017 0.000 1.048 182 K CA 2.068 58.352 56.287 -0.004 0.000 0.926 182 K CB -0.061 32.446 32.500 0.011 0.000 0.713 182 K HN 0.099 nan 8.250 nan 0.000 0.444 183 E N 0.782 120.984 120.200 0.004 0.000 2.106 183 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 183 E C 1.897 178.486 176.600 -0.019 0.000 0.984 183 E CA 0.996 57.399 56.400 0.005 0.000 0.806 183 E CB -0.159 29.541 29.700 -0.001 0.000 0.750 183 E HN 0.388 nan 8.360 nan 0.000 0.458 184 L N -0.178 121.023 121.223 -0.038 0.000 2.127 184 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 184 L C 1.072 177.900 176.870 -0.070 0.000 1.089 184 L CA 0.165 54.966 54.840 -0.066 0.000 0.757 184 L CB -0.389 41.637 42.059 -0.056 0.000 0.899 184 L HN 0.002 nan 8.230 nan 0.000 0.434 188 D N 1.307 121.626 120.400 -0.135 0.000 2.218 188 D HA -0.101 4.539 4.640 -0.000 0.000 0.204 188 D C 1.889 178.122 176.300 -0.112 0.000 0.976 188 D CA 1.434 55.383 54.000 -0.084 0.000 0.853 188 D CB 0.016 40.810 40.800 -0.009 0.000 0.939 188 D HN 0.880 nan 8.370 nan 0.000 0.481 189 H N -0.689 118.311 119.070 -0.117 0.000 2.545 189 H HA 0.068 4.624 4.556 -0.000 0.000 0.282 189 H C 1.582 176.668 175.328 -0.402 0.000 1.020 189 H CA 1.294 57.130 56.048 -0.352 0.000 1.243 189 H CB -0.387 29.126 29.762 -0.414 0.000 1.377 189 H HN 0.011 nan 8.280 nan 0.000 0.581 190 S N 0.276 115.717 115.700 -0.431 0.000 2.603 190 S HA 0.086 4.556 4.470 -0.000 0.000 0.220 190 S C 0.698 175.198 174.600 -0.167 0.000 0.967 190 S CA -0.500 57.548 58.200 -0.254 0.000 0.920 190 S CB -0.579 62.477 63.200 -0.240 0.000 0.773 190 S HN 0.354 nan 8.310 nan 0.000 0.529 191 I N 2.504 122.980 120.570 -0.157 0.000 2.618 191 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 191 I C 1.503 177.476 176.117 -0.240 0.000 1.146 191 I CA 1.024 62.230 61.300 -0.157 0.000 1.425 191 I CB 0.274 38.228 38.000 -0.077 0.000 1.383 191 I HN 0.480 nan 8.210 nan 0.000 0.562 192 G N 4.362 112.834 108.800 -0.547 0.000 2.159 192 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.256 192 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.256 192 G C 0.077 174.732 174.900 -0.408 0.000 0.977 192 G CA -0.290 44.342 45.100 -0.779 0.000 0.652 192 G HN 0.475 nan 8.290 nan 0.000 0.531 193 K N -0.026 120.253 120.400 -0.202 0.000 2.203 193 K HA 0.745 5.065 4.320 -0.000 0.000 0.251 193 K C -0.215 176.479 176.600 0.157 0.000 0.944 193 K CA -0.837 55.465 56.287 0.025 0.000 0.829 193 K CB 2.635 35.139 32.500 0.007 0.000 1.125 193 K HN 0.156 nan 8.250 nan 0.000 0.430 194 V N 3.555 123.571 119.914 0.170 0.000 2.417 194 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 194 V C -0.080 176.086 176.094 0.119 0.000 1.024 194 V CA -0.788 61.611 62.300 0.165 0.000 0.861 194 V CB 1.184 33.108 31.823 0.168 0.000 0.985 194 V HN 0.575 nan 8.190 nan 0.000 0.436 195 I N 4.146 124.777 120.570 0.102 0.000 2.466 195 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 195 I C 0.359 176.521 176.117 0.074 0.000 1.026 195 I CA -0.171 61.177 61.300 0.080 0.000 1.078 195 I CB 2.376 40.410 38.000 0.057 0.000 1.249 195 I HN 0.733 nan 8.210 nan 0.000 0.429 199 N N -0.404 118.372 118.700 0.125 0.000 2.454 199 N HA 0.415 5.155 4.740 -0.000 0.000 0.254 199 N C 0.236 175.826 175.510 0.133 0.000 1.228 199 N CA 1.589 54.684 53.050 0.074 0.000 0.900 199 N CB 0.724 39.254 38.487 0.071 0.000 1.089 199 N HN 0.793 nan 8.380 nan 0.000 0.449 200 G N 0.351 109.174 108.800 0.039 0.000 2.696 200 G HA2 0.140 4.100 3.960 -0.000 0.000 0.151 200 G HA3 0.140 4.100 3.960 -0.000 0.000 0.151 200 G C -0.516 174.401 174.900 0.027 0.000 1.197 200 G CA -0.321 44.811 45.100 0.053 0.000 1.053 200 G HN 0.348 nan 8.290 nan 0.000 0.546 201 K N 0.068 120.478 120.400 0.017 0.000 2.402 201 K HA 0.290 4.610 4.320 -0.000 0.000 0.204 201 K C -0.034 176.571 176.600 0.008 0.000 1.056 201 K CA 0.334 56.632 56.287 0.018 0.000 1.069 201 K CB 1.295 33.812 32.500 0.029 0.000 0.888 201 K HN 0.329 nan 8.250 nan 0.000 0.546 202 T N 1.434 115.986 114.554 -0.004 0.000 2.797 202 T HA 0.499 4.849 4.350 -0.000 0.000 0.279 202 T C -0.259 174.438 174.700 -0.006 0.000 0.991 202 T CA -0.652 61.446 62.100 -0.003 0.000 0.979 202 T CB 2.005 70.871 68.868 -0.004 0.000 0.943 202 T HN 0.156 nan 8.240 nan 0.000 0.444 203 A N 3.121 125.942 122.820 0.001 0.000 2.540 203 A HA 0.276 4.596 4.320 -0.000 0.000 0.239 203 A C 1.585 179.170 177.584 0.001 0.000 1.061 203 A CA -0.217 51.820 52.037 0.001 0.000 0.758 203 A CB -0.413 18.590 19.000 0.004 0.000 0.991 203 A HN 0.977 nan 8.150 nan 0.000 0.502 204 I N 1.429 121.997 120.570 -0.003 0.000 2.118 204 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 204 I C 2.551 178.673 176.117 0.009 0.000 1.070 204 I CA 2.263 63.562 61.300 -0.003 0.000 1.327 204 I CB -0.230 37.766 38.000 -0.006 0.000 1.034 204 I HN 0.936 nan 8.210 nan 0.000 0.405 205 K N 0.827 121.235 120.400 0.012 0.000 2.032 205 K HA -0.279 4.041 4.320 -0.000 0.000 0.209 205 K C 2.154 178.775 176.600 0.036 0.000 1.048 205 K CA 1.980 58.281 56.287 0.024 0.000 0.927 205 K CB -0.141 32.371 32.500 0.020 0.000 0.712 205 K HN 0.309 nan 8.250 nan 0.000 0.441 206 E N -0.226 119.990 120.200 0.027 0.000 2.077 206 E HA -0.199 4.150 4.350 -0.000 0.000 0.193 206 E C 1.776 178.397 176.600 0.035 0.000 0.989 206 E CA 1.003 57.421 56.400 0.029 0.000 0.800 206 E CB -0.126 29.586 29.700 0.020 0.000 0.746 206 E HN 0.424 nan 8.360 nan 0.000 0.452 207 A N 1.193 124.029 122.820 0.027 0.000 1.883 207 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 207 A C 2.216 179.833 177.584 0.055 0.000 1.186 207 A CA 1.334 53.387 52.037 0.027 0.000 0.624 207 A CB -0.713 18.288 19.000 0.002 0.000 0.822 207 A HN 0.324 nan 8.150 nan 0.000 0.444 208 L N -0.932 120.330 121.223 0.064 0.000 2.141 208 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 208 L C 2.625 179.621 176.870 0.211 0.000 1.094 208 L CA 1.561 56.470 54.840 0.114 0.000 0.763 208 L CB -0.505 41.591 42.059 0.061 0.000 0.908 208 L HN 0.589 nan 8.230 nan 0.000 0.437 209 E N 0.468 120.756 120.200 0.148 0.000 2.153 209 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 209 E C 2.189 178.822 176.600 0.055 0.000 0.988 209 E CA 1.439 57.912 56.400 0.121 0.000 0.811 209 E CB 0.084 29.828 29.700 0.073 0.000 0.746 209 E HN 0.493 nan 8.360 nan 0.000 0.466 210 S N 0.214 115.950 115.700 0.061 0.000 2.500 210 S HA -0.133 4.336 4.470 -0.000 0.000 0.239 210 S C 1.882 176.515 174.600 0.055 0.000 0.989 210 S CA 0.524 58.750 58.200 0.044 0.000 0.951 210 S CB -0.179 63.049 63.200 0.046 0.000 0.759 210 S HN 0.361 nan 8.310 nan 0.000 0.523 211 L N 0.289 121.567 121.223 0.091 0.000 2.395 211 L HA 0.331 4.671 4.340 -0.000 0.000 0.218 211 L C 2.127 179.040 176.870 0.072 0.000 1.130 211 L CA 0.605 55.522 54.840 0.128 0.000 0.826 211 L CB -0.184 42.023 42.059 0.246 0.000 0.941 211 L HN 0.318 nan 8.230 nan 0.000 0.451 212 L N -0.603 120.545 121.223 -0.124 0.000 2.191 212 L HA -0.223 4.116 4.340 -0.000 0.000 0.212 212 L C 2.296 179.104 176.870 -0.104 0.000 1.103 212 L CA 1.131 55.883 54.840 -0.147 0.000 0.769 212 L CB -0.306 41.605 42.059 -0.246 0.000 0.908 212 L HN 0.331 nan 8.230 nan 0.000 0.438 213 E N -0.808 119.349 120.200 -0.071 0.000 2.070 213 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 213 E C 1.365 177.845 176.600 -0.199 0.000 1.004 213 E CA 1.657 57.986 56.400 -0.118 0.000 0.805 213 E CB -0.001 29.658 29.700 -0.069 0.000 0.744 213 E HN 0.559 nan 8.360 nan 0.000 0.451 214 H N -1.963 117.072 119.070 -0.058 0.000 3.058 214 H HA 0.070 4.626 4.556 -0.000 0.000 0.266 214 H C -0.044 175.133 175.328 -0.253 0.000 1.135 214 H CA -0.271 55.699 56.048 -0.131 0.000 1.174 214 H CB 0.460 30.163 29.762 -0.099 0.000 1.581 214 H HN 0.184 nan 8.280 nan 0.000 0.553 215 H N 0.325 119.387 119.070 -0.013 0.000 2.764 215 H HA 0.081 4.637 4.556 -0.000 0.000 0.341 215 H C -0.827 174.558 175.328 0.095 0.000 1.072 215 H CA -0.026 56.019 56.048 -0.005 0.000 1.444 215 H CB 0.721 30.535 29.762 0.087 0.000 1.458 215 H HN 0.255 nan 8.280 nan 0.000 0.572 216 H N 3.057 122.220 119.070 0.155 0.000 2.489 216 H HA 0.155 4.711 4.556 -0.000 0.000 0.343 216 H C -0.065 175.432 175.328 0.281 0.000 1.086 216 H CA -0.697 55.405 56.048 0.089 0.000 1.198 216 H CB 0.847 30.640 29.762 0.052 0.000 1.490 216 H HN 0.710 nan 8.280 nan 0.000 0.504 217 H N 3.399 122.653 119.070 0.306 0.000 2.690 217 H HA 0.022 4.577 4.556 -0.000 0.000 0.314 217 H C -0.521 174.941 175.328 0.224 0.000 1.069 217 H CA -0.202 56.011 56.048 0.276 0.000 1.436 217 H CB 0.580 30.485 29.762 0.238 0.000 1.462 217 H HN 0.547 nan 8.280 nan 0.000 0.511 218 H N 5.256 124.056 119.070 -0.451 0.000 2.846 218 H HA 0.028 4.584 4.556 -0.000 0.000 0.278 218 H C -0.035 174.995 175.328 -0.496 0.000 1.117 218 H CA -0.173 55.684 56.048 -0.318 0.000 1.406 218 H CB -0.358 29.300 29.762 -0.172 0.000 1.445 218 H HN 0.745 nan 8.280 nan 0.000 0.469 219 H N 0.000 119.040 119.070 -0.050 0.000 2.539 219 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 219 H CA 0.000 56.119 56.048 0.119 0.000 1.023 219 H CB 0.000 29.832 29.762 0.117 0.000 1.292 219 H HN 0.000 nan 8.280 nan 0.000 0.496