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 1w8t_1_A DATA FIRST_RESID 2 DATA SEQUENCE NVRATYTVIF KNASGLPNGY DNWGWGCTLS YYGGAMIINP QEGKYGAVSL DATA SEQUENCE KRNSGSFRGG SLRFDMKNEG KVAILVENSE ADEKFEVETI SPSDEYVTYI DATA SEQUENCE LDVDFDLPFD RIDFQDAPGN GDRIWIKNLV HSTGSADDFV DP 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.514 175.510 0.007 0.000 1.280 2 N CA 0.000 53.054 53.050 0.007 0.000 0.885 2 N CB 0.000 38.493 38.487 0.009 0.000 1.341 3 V N 0.930 120.848 119.914 0.007 0.000 3.647 3 V HA 0.470 4.716 4.120 0.209 0.000 0.279 3 V C 0.893 176.990 176.094 0.005 0.000 1.314 3 V CA 0.072 62.375 62.300 0.005 0.000 1.125 3 V CB -0.506 31.319 31.823 0.005 0.000 0.907 3 V HN 0.378 nan 8.190 nan 0.000 0.434 4 R N 1.394 121.901 120.500 0.012 0.000 2.582 4 R HA 0.678 5.143 4.340 0.209 0.000 0.271 4 R C 0.559 176.861 176.300 0.004 0.000 1.078 4 R CA 0.377 56.489 56.100 0.021 0.000 1.127 4 R CB 0.867 31.191 30.300 0.039 0.000 1.038 4 R HN 0.518 nan 8.270 nan 0.000 0.500 5 A N 1.223 124.029 122.820 -0.022 0.000 2.332 5 A HA 0.217 4.662 4.320 0.209 0.000 0.258 5 A C -0.199 177.331 177.584 -0.091 0.000 1.087 5 A CA -0.192 51.757 52.037 -0.147 0.000 0.802 5 A CB 0.563 19.307 19.000 -0.426 0.000 1.042 5 A HN 0.619 nan 8.150 nan 0.000 0.489 6 T N 1.812 116.299 114.554 -0.112 0.000 2.743 6 T HA 0.444 4.920 4.350 0.209 0.000 0.293 6 T C -1.135 173.516 174.700 -0.082 0.000 0.945 6 T CA 0.561 62.660 62.100 -0.002 0.000 1.030 6 T CB -0.239 68.668 68.868 0.064 0.000 0.912 6 T HN 0.350 nan 8.240 nan 0.000 0.483 7 Y N 1.863 122.166 120.300 0.005 0.000 2.335 7 Y HA 0.349 5.023 4.550 0.207 0.000 0.339 7 Y C 1.041 176.994 175.900 0.088 0.000 0.987 7 Y CA -0.799 57.299 58.100 -0.002 0.000 1.140 7 Y CB 1.136 39.535 38.460 -0.102 0.000 1.173 7 Y HN 0.460 nan 8.280 nan 0.000 0.486 8 T N 4.108 118.836 114.554 0.291 0.000 2.801 8 T HA 0.301 4.777 4.350 0.209 0.000 0.306 8 T C -0.329 174.514 174.700 0.239 0.000 1.020 8 T CA -0.607 61.674 62.100 0.302 0.000 0.948 8 T CB 0.269 69.416 68.868 0.464 0.000 0.962 8 T HN 0.270 nan 8.240 nan 0.000 0.465 9 V N 6.133 126.159 119.914 0.187 0.000 2.387 9 V HA 0.175 4.420 4.120 0.209 0.000 0.260 9 V C 1.431 177.595 176.094 0.116 0.000 1.054 9 V CA -0.012 62.363 62.300 0.126 0.000 0.967 9 V CB -0.198 31.683 31.823 0.097 0.000 1.036 9 V HN 0.885 nan 8.190 nan 0.000 0.481 10 I N 4.833 125.428 120.570 0.041 0.000 2.233 10 I HA 0.041 4.337 4.170 0.209 0.000 0.243 10 I C 0.636 176.807 176.117 0.091 0.000 1.093 10 I CA 1.474 62.762 61.300 -0.020 0.000 1.380 10 I CB 0.036 37.939 38.000 -0.163 0.000 1.067 10 I HN 0.678 nan 8.210 nan 0.000 0.413 11 F N -2.002 117.950 119.950 0.003 0.000 2.678 11 F HA 0.489 5.167 4.527 0.252 0.000 0.308 11 F C -0.018 175.804 175.800 0.037 0.000 1.118 11 F CA -1.182 56.827 58.000 0.016 0.000 0.959 11 F CB 1.309 40.308 39.000 -0.000 0.000 1.305 11 F HN -0.355 nan 8.300 nan 0.000 0.443 12 K N 1.193 121.735 120.400 0.236 0.000 2.312 12 K HA 0.352 4.798 4.320 0.209 0.000 0.223 12 K C -0.437 176.305 176.600 0.236 0.000 1.043 12 K CA -0.024 56.350 56.287 0.144 0.000 0.981 12 K CB -0.007 32.543 32.500 0.083 0.000 1.142 12 K HN 0.843 nan 8.250 nan 0.000 0.463 13 N N 0.260 119.061 118.700 0.169 0.000 2.455 13 N HA 0.288 5.153 4.740 0.209 0.000 0.280 13 N C -1.450 174.139 175.510 0.131 0.000 1.055 13 N CA -0.516 52.619 53.050 0.142 0.000 0.961 13 N CB 1.842 40.363 38.487 0.056 0.000 1.121 13 N HN 0.324 nan 8.380 nan 0.000 0.476 14 A N 1.195 124.067 122.820 0.086 0.000 2.274 14 A HA 0.433 4.879 4.320 0.209 0.000 0.309 14 A C 0.140 177.701 177.584 -0.038 0.000 1.226 14 A CA -0.504 51.477 52.037 -0.092 0.000 0.853 14 A CB 0.515 19.315 19.000 -0.333 0.000 1.146 14 A HN 0.660 nan 8.150 nan 0.000 0.518 15 S N 1.105 116.693 115.700 -0.188 0.000 2.664 15 S HA 0.560 5.155 4.470 0.209 0.000 0.245 15 S C 0.495 174.720 174.600 -0.626 0.000 1.019 15 S CA 0.254 58.310 58.200 -0.241 0.000 0.996 15 S CB 0.133 63.260 63.200 -0.122 0.000 0.878 15 S HN 1.699 nan 8.310 nan 0.000 0.493 16 G N 0.789 108.909 108.800 -1.134 0.000 2.343 16 G HA2 0.292 4.377 3.960 0.209 0.000 0.289 16 G HA3 0.292 4.377 3.960 0.209 0.000 0.289 16 G C -1.638 172.807 174.900 -0.759 0.000 1.295 16 G CA -1.168 43.152 45.100 -1.300 0.000 0.869 16 G HN 0.173 nan 8.290 nan 0.000 0.522 17 L N 1.914 122.933 121.223 -0.340 0.000 2.461 17 L HA 0.319 4.784 4.340 0.209 0.000 0.272 17 L C -1.384 175.454 176.870 -0.054 0.000 1.197 17 L CA -1.294 53.492 54.840 -0.090 0.000 0.836 17 L CB 0.346 42.439 42.059 0.057 0.000 1.105 17 L HN 0.353 nan 8.230 nan 0.000 0.477 18 P HA -0.014 nan 4.420 nan 0.000 0.268 18 P C -0.589 176.860 177.300 0.249 0.000 1.204 18 P CA -0.277 62.892 63.100 0.115 0.000 0.768 18 P CB 0.346 32.090 31.700 0.075 0.000 0.842 19 N N 1.695 120.511 118.700 0.194 0.000 2.357 19 N HA 0.048 4.914 4.740 0.209 0.000 0.257 19 N C 1.533 177.202 175.510 0.265 0.000 1.250 19 N CA 1.970 55.126 53.050 0.177 0.000 0.862 19 N CB -0.056 38.500 38.487 0.115 0.000 1.066 19 N HN 0.764 nan 8.380 nan 0.000 0.468 20 G N 2.151 111.028 108.800 0.130 0.000 2.176 20 G HA2 -0.240 3.846 3.960 0.209 0.000 0.232 20 G HA3 -0.240 3.846 3.960 0.209 0.000 0.232 20 G C -0.732 173.963 174.900 -0.342 0.000 0.986 20 G CA 0.000 45.050 45.100 -0.083 0.000 0.643 20 G HN 0.583 nan 8.290 nan 0.000 0.522 21 Y N 0.986 121.320 120.300 0.057 0.000 2.425 21 Y HA 0.657 5.326 4.550 0.198 0.000 0.344 21 Y C -0.123 175.818 175.900 0.069 0.000 0.969 21 Y CA -1.222 56.915 58.100 0.061 0.000 1.052 21 Y CB 1.772 40.300 38.460 0.113 0.000 1.215 21 Y HN 0.007 nan 8.280 nan 0.000 0.451 22 D N 0.632 121.133 120.400 0.169 0.000 2.385 22 D HA 0.188 4.954 4.640 0.209 0.000 0.254 22 D C -0.798 175.656 176.300 0.256 0.000 1.053 22 D CA -0.590 53.540 54.000 0.217 0.000 0.992 22 D CB 1.042 42.013 40.800 0.285 0.000 1.145 22 D HN 0.378 nan 8.370 nan 0.000 0.523 23 N N 0.687 119.576 118.700 0.316 0.000 2.469 23 N HA 0.134 4.999 4.740 0.209 0.000 0.253 23 N C -0.844 174.961 175.510 0.491 0.000 0.970 23 N CA -0.522 52.721 53.050 0.321 0.000 0.940 23 N CB 0.388 39.006 38.487 0.219 0.000 1.128 23 N HN 0.292 nan 8.380 nan 0.000 0.503 24 W N 2.658 124.062 121.300 0.173 0.000 3.269 24 W HA 0.463 5.236 4.660 0.187 0.000 0.413 24 W C 1.205 177.904 176.519 0.300 0.000 1.057 24 W CA -0.978 56.487 57.345 0.201 0.000 1.953 24 W CB -0.321 29.256 29.460 0.195 0.000 1.053 24 W HN 0.458 nan 8.180 nan 0.000 0.753 25 G N 0.456 109.499 108.800 0.406 0.000 2.611 25 G HA2 0.374 4.460 3.960 0.209 0.000 0.273 25 G HA3 0.374 4.460 3.960 0.209 0.000 0.273 25 G C -1.220 173.911 174.900 0.386 0.000 1.305 25 G CA -0.337 44.923 45.100 0.266 0.000 1.010 25 G HN 0.257 nan 8.290 nan 0.000 0.509 26 W N -4.064 117.282 121.300 0.077 0.000 3.213 26 W HA 0.525 5.314 4.660 0.216 0.000 0.318 26 W C 0.468 177.008 176.519 0.036 0.000 1.248 26 W CA -1.047 56.328 57.345 0.050 0.000 1.187 26 W CB 0.776 30.267 29.460 0.052 0.000 1.403 26 W HN 1.595 nan 8.180 nan 0.000 0.556 27 G N 0.642 109.535 108.800 0.155 0.000 2.258 27 G HA2 -0.104 3.982 3.960 0.209 0.000 0.274 27 G HA3 -0.104 3.982 3.960 0.209 0.000 0.274 27 G C -0.097 174.763 174.900 -0.067 0.000 1.021 27 G CA 0.522 45.661 45.100 0.065 0.000 0.798 27 G HN 1.431 nan 8.290 nan 0.000 0.507 28 C N -1.715 117.531 119.300 -0.090 0.000 3.318 28 C HA 0.934 5.520 4.460 0.209 0.000 0.322 28 C C 0.186 175.116 174.990 -0.099 0.000 1.398 28 C CA -0.323 58.621 59.018 -0.124 0.000 1.339 28 C CB 1.494 29.121 27.740 -0.188 0.000 1.668 28 C HN 1.170 nan 8.230 nan 0.000 0.462 29 T N -0.808 113.672 114.554 -0.123 0.000 2.912 29 T HA 0.816 5.292 4.350 0.209 0.000 0.288 29 T C -1.155 173.436 174.700 -0.181 0.000 1.030 29 T CA -0.496 61.533 62.100 -0.117 0.000 1.020 29 T CB 1.138 69.946 68.868 -0.101 0.000 1.056 29 T HN 0.453 nan 8.240 nan 0.000 0.480 30 L N 2.549 123.658 121.223 -0.190 0.000 2.346 30 L HA 0.756 5.222 4.340 0.209 0.000 0.276 30 L C 0.401 177.024 176.870 -0.412 0.000 1.006 30 L CA -0.258 54.376 54.840 -0.343 0.000 0.817 30 L CB 2.009 43.867 42.059 -0.336 0.000 1.272 30 L HN 1.115 nan 8.230 nan 0.000 0.421 31 S N 0.894 116.252 115.700 -0.569 0.000 2.667 31 S HA 0.831 5.426 4.470 0.209 0.000 0.292 31 S C -1.393 172.780 174.600 -0.711 0.000 1.126 31 S CA -0.754 57.168 58.200 -0.462 0.000 0.881 31 S CB 1.592 64.666 63.200 -0.209 0.000 1.132 31 S HN 0.293 nan 8.310 nan 0.000 0.492 32 Y N 0.235 120.536 120.300 0.003 0.000 2.331 32 Y HA 0.666 5.212 4.550 -0.007 0.000 0.326 32 Y C -1.102 174.888 175.900 0.150 0.000 1.020 32 Y CA -0.741 57.376 58.100 0.028 0.000 1.136 32 Y CB 1.587 40.033 38.460 -0.024 0.000 1.157 32 Y HN 0.851 nan 8.280 nan 0.000 0.444 33 Y N 0.806 121.182 120.300 0.126 0.000 2.482 33 Y HA 0.547 5.217 4.550 0.200 0.000 0.334 33 Y C 0.463 176.449 175.900 0.143 0.000 1.091 33 Y CA -0.726 57.445 58.100 0.119 0.000 1.027 33 Y CB 2.198 40.719 38.460 0.100 0.000 1.306 33 Y HN 0.724 nan 8.280 nan 0.000 0.446 34 G N 2.700 111.160 108.800 -0.567 0.000 2.179 34 G HA2 0.020 4.105 3.960 0.209 0.000 0.257 34 G HA3 0.020 4.105 3.960 0.209 0.000 0.257 34 G C 1.129 175.965 174.900 -0.107 0.000 1.010 34 G CA 1.133 45.986 45.100 -0.411 0.000 0.736 34 G HN 2.223 nan 8.290 nan 0.000 0.513 35 G N -1.980 106.802 108.800 -0.030 0.000 2.179 35 G HA2 0.175 4.260 3.960 0.209 0.000 0.260 35 G HA3 0.175 4.260 3.960 0.209 0.000 0.260 35 G C 0.733 175.703 174.900 0.117 0.000 0.977 35 G CA 1.261 46.385 45.100 0.040 0.000 0.641 35 G HN 2.328 nan 8.290 nan 0.000 0.533 36 A N 0.246 123.166 122.820 0.166 0.000 2.310 36 A HA 0.793 5.238 4.320 0.209 0.000 0.299 36 A C 0.402 178.067 177.584 0.135 0.000 1.147 36 A CA 0.263 52.446 52.037 0.244 0.000 0.818 36 A CB 0.733 19.996 19.000 0.438 0.000 1.096 36 A HN 1.125 nan 8.150 nan 0.000 0.495 37 M N 3.740 123.368 119.600 0.048 0.000 2.143 37 M HA 0.428 5.034 4.480 0.209 0.000 0.348 37 M C -1.425 174.726 176.300 -0.249 0.000 1.375 37 M CA 0.094 55.275 55.300 -0.199 0.000 1.124 37 M CB -0.239 32.212 32.600 -0.249 0.000 1.669 37 M HN 0.555 nan 8.290 nan 0.000 0.469 38 I N 7.173 127.487 120.570 -0.427 0.000 2.328 38 I HA 0.333 4.628 4.170 0.209 0.000 0.287 38 I C -0.627 175.178 176.117 -0.521 0.000 1.012 38 I CA -0.556 60.417 61.300 -0.544 0.000 1.195 38 I CB 1.102 38.760 38.000 -0.571 0.000 1.350 38 I HN 0.668 nan 8.210 nan 0.000 0.464 39 I N 6.019 126.300 120.570 -0.482 0.000 2.331 39 I HA 0.219 4.514 4.170 0.209 0.000 0.292 39 I C -0.202 175.688 176.117 -0.379 0.000 0.998 39 I CA -0.237 60.840 61.300 -0.371 0.000 1.267 39 I CB 0.741 38.568 38.000 -0.287 0.000 1.386 39 I HN 0.554 nan 8.210 nan 0.000 0.476 40 N N 7.944 126.461 118.700 -0.305 0.000 2.707 40 N HA 0.318 5.184 4.740 0.209 0.000 0.235 40 N C -2.649 172.746 175.510 -0.192 0.000 1.028 40 N CA -1.311 51.587 53.050 -0.253 0.000 0.906 40 N CB 0.992 39.345 38.487 -0.223 0.000 1.131 40 N HN 0.303 nan 8.380 nan 0.000 0.509 41 P HA 0.032 nan 4.420 nan 0.000 0.275 41 P C -0.790 176.436 177.300 -0.124 0.000 1.228 41 P CA -0.405 62.602 63.100 -0.155 0.000 0.786 41 P CB 0.738 32.344 31.700 -0.157 0.000 0.927 42 Q N 1.553 121.294 119.800 -0.098 0.000 2.286 42 Q HA 0.105 4.571 4.340 0.209 0.000 0.257 42 Q C -0.336 175.609 176.000 -0.092 0.000 0.941 42 Q CA -0.430 55.328 55.803 -0.076 0.000 0.912 42 Q CB 0.405 29.119 28.738 -0.041 0.000 1.192 42 Q HN 0.312 nan 8.270 nan 0.000 0.410 43 E N 2.003 122.148 120.200 -0.091 0.000 2.652 43 E HA 0.028 4.504 4.350 0.209 0.000 0.255 43 E C 0.745 177.278 176.600 -0.112 0.000 0.952 43 E CA 1.917 58.251 56.400 -0.110 0.000 0.947 43 E CB 0.111 29.765 29.700 -0.077 0.000 0.912 43 E HN 0.883 nan 8.360 nan 0.000 0.489 44 G N 3.741 112.423 108.800 -0.197 0.000 2.179 44 G HA2 -0.314 3.771 3.960 0.209 0.000 0.260 44 G HA3 -0.314 3.771 3.960 0.209 0.000 0.260 44 G C 0.916 175.777 174.900 -0.066 0.000 0.977 44 G CA 0.447 45.450 45.100 -0.162 0.000 0.641 44 G HN 0.479 nan 8.290 nan 0.000 0.533 45 K N -0.406 119.959 120.400 -0.059 0.000 2.361 45 K HA 0.251 4.696 4.320 0.209 0.000 0.194 45 K C 0.719 177.511 176.600 0.321 0.000 1.032 45 K CA 0.027 56.401 56.287 0.145 0.000 1.048 45 K CB 0.191 32.760 32.500 0.115 0.000 0.842 45 K HN 0.655 nan 8.250 nan 0.000 0.526 46 Y N 0.335 120.699 120.300 0.107 0.000 3.108 46 Y HA -0.246 4.429 4.550 0.208 0.000 0.208 46 Y C 0.975 176.965 175.900 0.150 0.000 1.245 46 Y CA 0.484 58.659 58.100 0.126 0.000 1.171 46 Y CB -2.302 36.254 38.460 0.159 0.000 1.331 46 Y HN 0.078 nan 8.280 nan 0.000 0.534 47 G N -0.105 108.710 108.800 0.026 0.000 2.606 47 G HA2 0.690 4.776 3.960 0.209 0.000 0.252 47 G HA3 0.690 4.776 3.960 0.209 0.000 0.252 47 G C -0.219 174.349 174.900 -0.554 0.000 1.206 47 G CA 0.070 44.988 45.100 -0.304 0.000 0.861 47 G HN 0.984 nan 8.290 nan 0.000 0.561 48 A N -0.418 121.767 122.820 -1.058 0.000 2.604 48 A HA 0.634 5.079 4.320 0.209 0.000 0.295 48 A C -0.717 176.483 177.584 -0.639 0.000 1.067 48 A CA -0.524 51.009 52.037 -0.840 0.000 0.683 48 A CB 1.328 19.626 19.000 -1.171 0.000 1.281 48 A HN 1.123 nan 8.150 nan 0.000 0.407 49 V N 0.917 120.657 119.914 -0.291 0.000 2.649 49 V HA 0.626 4.871 4.120 0.209 0.000 0.292 49 V C 0.683 176.769 176.094 -0.013 0.000 1.055 49 V CA 0.023 62.260 62.300 -0.105 0.000 1.023 49 V CB 1.479 33.287 31.823 -0.025 0.000 0.992 49 V HN 0.937 nan 8.190 nan 0.000 0.480 50 S N 5.035 120.801 115.700 0.111 0.000 2.652 50 S HA 0.512 5.107 4.470 0.209 0.000 0.252 50 S C -0.785 173.954 174.600 0.232 0.000 1.219 50 S CA -0.630 57.702 58.200 0.220 0.000 1.151 50 S CB 0.098 63.534 63.200 0.393 0.000 1.080 50 S HN 0.578 nan 8.310 nan 0.000 0.481 51 L N 4.167 125.528 121.223 0.229 0.000 2.369 51 L HA 0.422 4.887 4.340 0.209 0.000 0.279 51 L C 0.182 177.188 176.870 0.227 0.000 1.108 51 L CA -0.457 54.538 54.840 0.258 0.000 0.852 51 L CB 0.419 42.649 42.059 0.286 0.000 1.169 51 L HN 0.440 nan 8.230 nan 0.000 0.452 52 K N 4.851 125.301 120.400 0.084 0.000 2.293 52 K HA 0.251 4.697 4.320 0.209 0.000 0.267 52 K C -0.269 176.256 176.600 -0.126 0.000 1.010 52 K CA -0.489 55.669 56.287 -0.215 0.000 0.875 52 K CB 0.857 32.806 32.500 -0.918 0.000 1.106 52 K HN 0.374 nan 8.250 nan 0.000 0.450 53 R N 4.379 124.791 120.500 -0.147 0.000 2.351 53 R HA 0.078 4.543 4.340 0.209 0.000 0.318 53 R C 0.082 176.142 176.300 -0.401 0.000 1.055 53 R CA -0.112 55.700 56.100 -0.480 0.000 0.968 53 R CB 0.341 30.385 30.300 -0.426 0.000 0.974 53 R HN 0.761 nan 8.270 nan 0.000 0.439 54 N N 1.051 119.518 118.700 -0.387 0.000 2.188 54 N HA -0.076 4.790 4.740 0.209 0.000 0.184 54 N C -0.390 175.005 175.510 -0.191 0.000 1.018 54 N CA 1.054 53.971 53.050 -0.221 0.000 0.858 54 N CB 0.242 38.643 38.487 -0.143 0.000 0.989 54 N HN 0.342 nan 8.380 nan 0.000 0.426 55 S N -0.609 114.948 115.700 -0.239 0.000 2.647 55 S HA 0.631 5.227 4.470 0.209 0.000 0.300 55 S C 0.179 174.630 174.600 -0.248 0.000 1.129 55 S CA -0.293 57.793 58.200 -0.191 0.000 1.029 55 S CB 1.873 64.986 63.200 -0.145 0.000 1.007 55 S HN 0.613 nan 8.310 nan 0.000 0.484 56 G N 2.467 111.128 108.800 -0.232 0.000 2.685 56 G HA2 0.112 4.197 3.960 0.209 0.000 0.387 56 G HA3 0.112 4.197 3.960 0.209 0.000 0.387 56 G C -0.529 174.143 174.900 -0.380 0.000 1.324 56 G CA -0.377 44.555 45.100 -0.280 0.000 0.878 56 G HN 1.570 nan 8.290 nan 0.000 0.527 57 S N -1.429 113.994 115.700 -0.461 0.000 2.638 57 S HA 0.864 5.459 4.470 0.209 0.000 0.274 57 S C -0.970 173.163 174.600 -0.777 0.000 1.157 57 S CA -0.930 56.941 58.200 -0.548 0.000 0.826 57 S CB 2.040 65.054 63.200 -0.310 0.000 1.139 57 S HN 1.232 nan 8.310 nan 0.000 0.474 58 F N 0.535 120.104 119.950 -0.634 0.000 2.483 58 F HA 0.709 5.358 4.527 0.203 0.000 0.329 58 F C 0.834 176.198 175.800 -0.727 0.000 1.064 58 F CA -0.816 56.656 58.000 -0.881 0.000 0.986 58 F CB 1.563 39.546 39.000 -1.696 0.000 1.218 58 F HN 0.449 nan 8.300 nan 0.000 0.484 59 R N 0.521 120.942 120.500 -0.131 0.000 2.502 59 R HA 0.536 5.001 4.340 0.209 0.000 0.300 59 R C 0.339 176.791 176.300 0.253 0.000 0.984 59 R CA -0.379 55.747 56.100 0.044 0.000 0.882 59 R CB 1.697 32.007 30.300 0.017 0.000 1.180 59 R HN 0.888 nan 8.270 nan 0.000 0.444 60 G N 2.137 111.149 108.800 0.353 0.000 2.614 60 G HA2 -0.158 3.928 3.960 0.209 0.000 0.303 60 G HA3 -0.158 3.928 3.960 0.209 0.000 0.303 60 G C 0.616 175.752 174.900 0.393 0.000 1.270 60 G CA 0.349 45.631 45.100 0.304 0.000 0.988 60 G HN 1.230 nan 8.290 nan 0.000 0.551 61 G N -1.846 107.069 108.800 0.192 0.000 2.527 61 G HA2 0.327 4.412 3.960 0.209 0.000 0.268 61 G HA3 0.327 4.412 3.960 0.209 0.000 0.268 61 G C 0.464 175.404 174.900 0.066 0.000 1.175 61 G CA 2.068 47.208 45.100 0.067 0.000 0.962 61 G HN 3.005 nan 8.290 nan 0.000 0.560 62 S N -1.333 114.344 115.700 -0.039 0.000 2.556 62 S HA 0.755 5.351 4.470 0.209 0.000 0.271 62 S C -0.958 173.660 174.600 0.028 0.000 1.135 62 S CA -0.737 57.472 58.200 0.016 0.000 0.858 62 S CB 2.194 65.401 63.200 0.011 0.000 1.114 62 S HN 1.143 nan 8.310 nan 0.000 0.468 63 L N 1.975 123.236 121.223 0.064 0.000 2.341 63 L HA 0.687 5.152 4.340 0.209 0.000 0.278 63 L C 0.024 176.904 176.870 0.017 0.000 1.005 63 L CA -0.695 54.225 54.840 0.133 0.000 0.818 63 L CB 1.747 43.939 42.059 0.222 0.000 1.259 63 L HN 0.688 nan 8.230 nan 0.000 0.418 64 R N 4.245 124.742 120.500 -0.004 0.000 2.599 64 R HA 0.710 5.175 4.340 0.209 0.000 0.295 64 R C -1.810 174.533 176.300 0.071 0.000 0.963 64 R CA -0.341 55.626 56.100 -0.221 0.000 0.883 64 R CB 1.815 31.797 30.300 -0.531 0.000 1.171 64 R HN 0.532 nan 8.270 nan 0.000 0.450 65 F N -0.353 119.613 119.950 0.028 0.000 2.719 65 F HA 0.423 5.080 4.527 0.216 0.000 0.309 65 F C -1.581 174.293 175.800 0.123 0.000 1.138 65 F CA -1.317 56.722 58.000 0.065 0.000 0.943 65 F CB 1.000 40.084 39.000 0.138 0.000 1.304 65 F HN 0.221 nan 8.300 nan 0.000 0.445 66 D N 2.667 123.237 120.400 0.283 0.000 2.198 66 D HA 0.557 5.323 4.640 0.209 0.000 0.245 66 D C -0.856 175.797 176.300 0.589 0.000 1.079 66 D CA 0.036 54.214 54.000 0.295 0.000 0.854 66 D CB 1.938 42.785 40.800 0.078 0.000 1.148 66 D HN 0.824 nan 8.370 nan 0.000 0.456 67 M N 1.910 121.918 119.600 0.680 0.000 2.433 67 M HA 0.344 4.949 4.480 0.209 0.000 0.290 67 M C -1.806 174.715 176.300 0.369 0.000 1.173 67 M CA -0.710 54.959 55.300 0.615 0.000 0.905 67 M CB 2.393 35.386 32.600 0.655 0.000 1.692 67 M HN 0.277 nan 8.290 nan 0.000 0.462 68 K N 2.550 122.991 120.400 0.069 0.000 2.395 68 K HA 0.781 5.227 4.320 0.209 0.000 0.247 68 K C -1.721 174.968 176.600 0.149 0.000 0.973 68 K CA -0.851 55.371 56.287 -0.108 0.000 0.828 68 K CB 2.010 34.131 32.500 -0.631 0.000 1.272 68 K HN 0.803 nan 8.250 nan 0.000 0.439 69 N N 1.008 119.789 118.700 0.136 0.000 2.827 69 N HA 0.019 4.884 4.740 0.209 0.000 0.248 69 N C -0.668 174.934 175.510 0.152 0.000 1.074 69 N CA -0.642 52.544 53.050 0.226 0.000 1.042 69 N CB 1.471 40.055 38.487 0.162 0.000 1.684 69 N HN 0.828 nan 8.380 nan 0.000 0.542 70 E N 0.546 120.859 120.200 0.189 0.000 2.285 70 E HA 0.103 4.579 4.350 0.209 0.000 0.194 70 E C 0.864 177.503 176.600 0.064 0.000 0.997 70 E CA 0.827 57.296 56.400 0.114 0.000 0.845 70 E CB 0.236 30.016 29.700 0.133 0.000 0.782 70 E HN 0.671 nan 8.360 nan 0.000 0.491 71 G N 0.216 109.051 108.800 0.059 0.000 2.798 71 G HA2 0.354 4.439 3.960 0.209 0.000 0.286 71 G HA3 0.354 4.439 3.960 0.209 0.000 0.286 71 G C -1.145 173.777 174.900 0.038 0.000 1.389 71 G CA -0.857 44.264 45.100 0.036 0.000 0.894 71 G HN -0.149 nan 8.290 nan 0.000 0.488 72 K N -0.431 119.987 120.400 0.029 0.000 2.448 72 K HA 0.328 4.773 4.320 0.209 0.000 0.278 72 K C -0.630 175.985 176.600 0.025 0.000 1.009 72 K CA 0.150 56.452 56.287 0.026 0.000 0.995 72 K CB 1.164 33.678 32.500 0.023 0.000 0.917 72 K HN 0.114 nan 8.250 nan 0.000 0.481 73 V N 2.535 122.460 119.914 0.018 0.000 2.444 73 V HA 0.333 4.578 4.120 0.209 0.000 0.294 73 V C -0.245 175.841 176.094 -0.013 0.000 1.022 73 V CA -1.010 61.301 62.300 0.018 0.000 0.850 73 V CB 1.502 33.356 31.823 0.053 0.000 0.992 73 V HN 0.875 nan 8.190 nan 0.000 0.426 74 A N 6.520 129.328 122.820 -0.019 0.000 2.328 74 A HA 0.749 5.195 4.320 0.209 0.000 0.284 74 A C -0.370 177.135 177.584 -0.131 0.000 1.160 74 A CA -0.382 51.619 52.037 -0.060 0.000 0.818 74 A CB 0.183 19.163 19.000 -0.033 0.000 1.087 74 A HN 0.630 nan 8.150 nan 0.000 0.504 75 I N 3.592 124.047 120.570 -0.191 0.000 2.321 75 I HA 0.393 4.689 4.170 0.209 0.000 0.291 75 I C -0.498 175.457 176.117 -0.269 0.000 0.998 75 I CA -0.139 60.954 61.300 -0.345 0.000 1.227 75 I CB 0.479 38.296 38.000 -0.306 0.000 1.368 75 I HN 0.446 nan 8.210 nan 0.000 0.466 76 L N 6.857 127.911 121.223 -0.282 0.000 2.333 76 L HA 0.764 5.229 4.340 0.209 0.000 0.263 76 L C -0.088 176.643 176.870 -0.232 0.000 1.014 76 L CA -0.885 53.831 54.840 -0.205 0.000 0.820 76 L CB 2.047 44.039 42.059 -0.112 0.000 1.352 76 L HN 0.437 nan 8.230 nan 0.000 0.421 77 V N -2.332 117.431 119.914 -0.251 0.000 2.960 77 V HA 0.840 5.085 4.120 0.209 0.000 0.315 77 V C -0.905 175.074 176.094 -0.191 0.000 1.087 77 V CA -0.521 61.607 62.300 -0.287 0.000 0.982 77 V CB 2.035 33.405 31.823 -0.754 0.000 1.039 77 V HN 0.835 nan 8.190 nan 0.000 0.437 78 E N 1.660 121.879 120.200 0.032 0.000 2.383 78 E HA 0.391 4.866 4.350 0.209 0.000 0.275 78 E C -1.486 175.294 176.600 0.300 0.000 0.918 78 E CA -0.851 55.620 56.400 0.118 0.000 0.764 78 E CB 2.311 32.086 29.700 0.126 0.000 1.252 78 E HN 0.759 nan 8.360 nan 0.000 0.449 79 N N 1.412 120.321 118.700 0.347 0.000 2.469 79 N HA 0.039 4.905 4.740 0.209 0.000 0.253 79 N C 0.427 176.051 175.510 0.189 0.000 0.970 79 N CA -0.031 53.192 53.050 0.288 0.000 0.940 79 N CB 1.412 40.083 38.487 0.307 0.000 1.128 79 N HN 0.565 nan 8.380 nan 0.000 0.503 80 S N 2.477 118.258 115.700 0.134 0.000 2.428 80 S HA -0.127 4.469 4.470 0.209 0.000 0.230 80 S C 1.412 176.100 174.600 0.146 0.000 1.014 80 S CA 0.806 59.098 58.200 0.153 0.000 0.957 80 S CB -0.075 63.186 63.200 0.101 0.000 0.784 80 S HN 0.748 nan 8.310 nan 0.000 0.499 81 E N 1.631 121.892 120.200 0.102 0.000 2.072 81 E HA -0.005 4.470 4.350 0.209 0.000 0.190 81 E C 1.998 178.646 176.600 0.080 0.000 0.982 81 E CA 0.938 57.387 56.400 0.081 0.000 0.803 81 E CB -0.418 29.311 29.700 0.048 0.000 0.755 81 E HN 0.673 nan 8.360 nan 0.000 0.453 82 A N 0.692 123.566 122.820 0.089 0.000 2.123 82 A HA -0.047 4.399 4.320 0.209 0.000 0.214 82 A C 0.640 178.284 177.584 0.100 0.000 1.152 82 A CA 0.883 52.972 52.037 0.087 0.000 0.728 82 A CB -0.060 18.996 19.000 0.093 0.000 0.814 82 A HN 0.467 nan 8.150 nan 0.000 0.464 83 D N -0.776 119.696 120.400 0.120 0.000 2.697 83 D HA -0.165 4.600 4.640 0.209 0.000 0.238 83 D C -0.237 176.133 176.300 0.117 0.000 1.152 83 D CA 1.286 55.355 54.000 0.116 0.000 0.666 83 D CB -1.145 39.705 40.800 0.083 0.000 1.037 83 D HN 0.621 nan 8.370 nan 0.000 0.423 84 E N 0.684 120.986 120.200 0.169 0.000 2.187 84 E HA 0.487 4.963 4.350 0.209 0.000 0.268 84 E C -0.326 176.378 176.600 0.172 0.000 0.896 84 E CA -0.892 55.630 56.400 0.204 0.000 0.766 84 E CB 0.877 30.766 29.700 0.316 0.000 1.142 84 E HN 0.348 nan 8.360 nan 0.000 0.408 85 K N 3.036 123.472 120.400 0.059 0.000 2.221 85 K HA 0.635 5.080 4.320 0.209 0.000 0.243 85 K C -1.290 175.208 176.600 -0.171 0.000 0.968 85 K CA -0.879 55.365 56.287 -0.072 0.000 0.846 85 K CB 1.438 33.916 32.500 -0.037 0.000 1.141 85 K HN 0.422 nan 8.250 nan 0.000 0.434 86 F N 1.077 120.717 119.950 -0.516 0.000 2.588 86 F HA 0.270 4.921 4.527 0.207 0.000 0.318 86 F C -1.490 174.098 175.800 -0.354 0.000 1.155 86 F CA -0.544 57.136 58.000 -0.533 0.000 0.967 86 F CB 2.114 40.443 39.000 -1.119 0.000 1.236 86 F HN 0.670 nan 8.300 nan 0.000 0.455 87 E N 5.070 124.828 120.200 -0.736 0.000 2.152 87 E HA 0.285 4.760 4.350 0.209 0.000 0.285 87 E C 0.220 176.422 176.600 -0.663 0.000 1.043 87 E CA -0.439 55.642 56.400 -0.530 0.000 0.839 87 E CB 1.902 31.382 29.700 -0.366 0.000 1.069 87 E HN 0.555 nan 8.360 nan 0.000 0.399 88 V N 2.149 121.888 119.914 -0.291 0.000 2.331 88 V HA -0.054 4.192 4.120 0.209 0.000 0.242 88 V C 0.522 176.556 176.094 -0.101 0.000 1.034 88 V CA 1.155 63.401 62.300 -0.090 0.000 1.027 88 V CB -0.121 31.692 31.823 -0.016 0.000 0.667 88 V HN 0.680 nan 8.190 nan 0.000 0.457 89 E N -1.801 118.331 120.200 -0.114 0.000 2.396 89 E HA 0.370 4.845 4.350 0.209 0.000 0.280 89 E C -1.264 175.282 176.600 -0.089 0.000 1.065 89 E CA -0.344 56.006 56.400 -0.082 0.000 0.831 89 E CB 1.771 31.447 29.700 -0.040 0.000 1.272 89 E HN 0.091 nan 8.360 nan 0.000 0.443 90 T N 2.712 117.223 114.554 -0.071 0.000 2.779 90 T HA 0.627 5.102 4.350 0.209 0.000 0.280 90 T C -0.223 174.445 174.700 -0.053 0.000 0.987 90 T CA -0.390 61.676 62.100 -0.057 0.000 0.966 90 T CB 0.189 69.032 68.868 -0.042 0.000 0.933 90 T HN 0.312 nan 8.240 nan 0.000 0.442 91 I N 2.281 122.811 120.570 -0.067 0.000 2.377 91 I HA 0.317 4.612 4.170 0.209 0.000 0.293 91 I C 0.757 176.862 176.117 -0.021 0.000 0.987 91 I CA -0.554 60.692 61.300 -0.091 0.000 1.185 91 I CB 1.763 39.606 38.000 -0.261 0.000 1.341 91 I HN 0.525 nan 8.210 nan 0.000 0.455 92 S N 6.547 122.257 115.700 0.017 0.000 2.600 92 S HA 0.249 4.845 4.470 0.209 0.000 0.265 92 S C -2.238 172.397 174.600 0.058 0.000 1.325 92 S CA -0.815 57.407 58.200 0.038 0.000 1.002 92 S CB 0.381 63.606 63.200 0.043 0.000 0.921 92 S HN 0.370 nan 8.310 nan 0.000 0.554 93 P HA 0.171 nan 4.420 nan 0.000 0.268 93 P C -0.969 176.367 177.300 0.060 0.000 1.208 93 P CA -0.012 63.121 63.100 0.055 0.000 0.777 93 P CB 0.532 32.255 31.700 0.038 0.000 0.875 94 S N 0.562 116.294 115.700 0.052 0.000 2.566 94 S HA 0.288 4.883 4.470 0.209 0.000 0.273 94 S C 0.081 174.653 174.600 -0.046 0.000 1.157 94 S CA -0.622 57.592 58.200 0.024 0.000 0.938 94 S CB 0.585 63.826 63.200 0.068 0.000 1.087 94 S HN 0.457 nan 8.310 nan 0.000 0.474 95 D N 2.469 122.822 120.400 -0.077 0.000 2.355 95 D HA 0.128 4.894 4.640 0.209 0.000 0.218 95 D C 0.173 176.342 176.300 -0.218 0.000 1.004 95 D CA 0.617 54.526 54.000 -0.151 0.000 0.880 95 D CB 0.207 40.940 40.800 -0.111 0.000 0.911 95 D HN 0.471 nan 8.370 nan 0.000 0.528 96 E N -0.326 119.777 120.200 -0.161 0.000 2.277 96 E HA 0.204 4.679 4.350 0.209 0.000 0.266 96 E C -0.711 175.817 176.600 -0.119 0.000 0.901 96 E CA -0.989 55.319 56.400 -0.153 0.000 0.782 96 E CB 1.207 30.871 29.700 -0.061 0.000 1.228 96 E HN 0.070 nan 8.360 nan 0.000 0.424 97 Y N 0.289 120.554 120.300 -0.058 0.000 2.712 97 Y HA 0.062 4.735 4.550 0.204 0.000 0.333 97 Y C 0.504 176.381 175.900 -0.039 0.000 1.225 97 Y CA 0.344 58.437 58.100 -0.012 0.000 1.499 97 Y CB 0.390 38.844 38.460 -0.010 0.000 1.288 97 Y HN 0.068 nan 8.280 nan 0.000 0.575 98 V N 2.913 122.902 119.914 0.125 0.000 2.656 98 V HA 0.305 4.550 4.120 0.209 0.000 0.307 98 V C -0.251 175.659 176.094 -0.307 0.000 1.051 98 V CA -1.144 61.064 62.300 -0.153 0.000 0.893 98 V CB 2.307 33.945 31.823 -0.308 0.000 0.999 98 V HN 0.732 nan 8.190 nan 0.000 0.426 99 T N 4.380 118.705 114.554 -0.381 0.000 2.780 99 T HA 0.530 5.006 4.350 0.209 0.000 0.294 99 T C -0.875 173.413 174.700 -0.686 0.000 0.949 99 T CA 0.206 62.074 62.100 -0.387 0.000 1.074 99 T CB 0.003 68.728 68.868 -0.239 0.000 0.910 99 T HN 0.414 nan 8.240 nan 0.000 0.501 100 Y N 2.278 122.303 120.300 -0.458 0.000 2.409 100 Y HA 0.623 5.298 4.550 0.208 0.000 0.339 100 Y C 0.303 175.839 175.900 -0.608 0.000 1.033 100 Y CA -1.333 56.434 58.100 -0.556 0.000 1.094 100 Y CB 1.220 39.193 38.460 -0.812 0.000 1.210 100 Y HN 0.462 nan 8.280 nan 0.000 0.456 101 I N 5.121 125.512 120.570 -0.298 0.000 2.468 101 I HA 0.366 4.661 4.170 0.209 0.000 0.284 101 I C -1.314 174.696 176.117 -0.178 0.000 1.038 101 I CA -0.434 60.652 61.300 -0.357 0.000 1.083 101 I CB 1.249 38.962 38.000 -0.478 0.000 1.223 101 I HN 0.362 nan 8.210 nan 0.000 0.443 102 L N 4.967 126.120 121.223 -0.116 0.000 2.356 102 L HA 0.490 4.955 4.340 0.209 0.000 0.277 102 L C -0.490 176.388 176.870 0.013 0.000 0.996 102 L CA -0.881 53.949 54.840 -0.016 0.000 0.822 102 L CB 1.873 43.956 42.059 0.040 0.000 1.256 102 L HN 0.456 nan 8.230 nan 0.000 0.413 103 D N 2.318 122.737 120.400 0.032 0.000 2.424 103 D HA 0.145 4.911 4.640 0.209 0.000 0.244 103 D C -0.370 175.985 176.300 0.092 0.000 1.134 103 D CA 0.179 54.215 54.000 0.059 0.000 0.881 103 D CB 2.388 43.225 40.800 0.061 0.000 1.191 103 D HN 0.054 nan 8.370 nan 0.000 0.445 104 V N 3.323 123.295 119.914 0.096 0.000 2.313 104 V HA 0.068 4.314 4.120 0.209 0.000 0.278 104 V C 0.377 176.493 176.094 0.036 0.000 1.017 104 V CA -0.487 61.858 62.300 0.075 0.000 0.823 104 V CB 1.476 33.324 31.823 0.042 0.000 1.010 104 V HN 0.377 nan 8.190 nan 0.000 0.443 105 D N 2.742 123.146 120.400 0.007 0.000 2.349 105 D HA 0.111 4.877 4.640 0.209 0.000 0.214 105 D C 0.417 176.587 176.300 -0.217 0.000 1.063 105 D CA 0.018 54.014 54.000 -0.008 0.000 0.847 105 D CB 0.191 41.080 40.800 0.149 0.000 0.933 105 D HN 0.396 nan 8.370 nan 0.000 0.513 106 F N 2.571 121.928 119.950 -0.990 0.000 2.607 106 F HA 0.012 4.665 4.527 0.209 0.000 0.374 106 F C 0.897 176.501 175.800 -0.326 0.000 1.104 106 F CA -0.612 56.784 58.000 -1.006 0.000 1.296 106 F CB 0.775 39.087 39.000 -1.147 0.000 1.085 106 F HN -0.114 nan 8.300 nan 0.000 0.584 107 D N 4.041 124.190 120.400 -0.420 0.000 2.462 107 D HA 0.174 4.939 4.640 0.209 0.000 0.221 107 D C -0.270 175.748 176.300 -0.470 0.000 1.173 107 D CA 0.139 53.944 54.000 -0.325 0.000 0.831 107 D CB -0.485 40.222 40.800 -0.154 0.000 1.001 107 D HN 0.356 nan 8.370 nan 0.000 0.499 108 L N -0.014 120.642 121.223 -0.946 0.000 2.322 108 L HA 0.540 5.005 4.340 0.209 0.000 0.269 108 L C -2.274 174.341 176.870 -0.425 0.000 1.012 108 L CA -2.504 51.930 54.840 -0.676 0.000 0.815 108 L CB 1.908 43.517 42.059 -0.751 0.000 1.295 108 L HN -0.265 nan 8.230 nan 0.000 0.438 109 P HA 0.067 nan 4.420 nan 0.000 0.269 109 P C -1.275 176.126 177.300 0.168 0.000 1.215 109 P CA 0.099 63.176 63.100 -0.038 0.000 0.780 109 P CB 0.283 31.929 31.700 -0.089 0.000 0.898 110 F N -0.302 119.729 119.950 0.135 0.000 2.551 110 F HA 0.600 5.250 4.527 0.205 0.000 0.316 110 F C 0.159 176.043 175.800 0.139 0.000 1.089 110 F CA -0.989 57.141 58.000 0.216 0.000 0.915 110 F CB 1.486 40.671 39.000 0.308 0.000 1.186 110 F HN 0.202 nan 8.300 nan 0.000 0.456 111 D N 0.568 121.104 120.400 0.226 0.000 2.520 111 D HA 0.182 4.948 4.640 0.209 0.000 0.223 111 D C -0.088 176.285 176.300 0.122 0.000 1.186 111 D CA -0.107 53.928 54.000 0.058 0.000 0.821 111 D CB 0.182 40.917 40.800 -0.109 0.000 1.072 111 D HN 0.598 nan 8.370 nan 0.000 0.518 112 R N 0.304 120.950 120.500 0.242 0.000 2.621 112 R HA 0.677 5.143 4.340 0.209 0.000 0.292 112 R C -0.786 175.663 176.300 0.249 0.000 0.969 112 R CA -0.652 55.558 56.100 0.184 0.000 0.887 112 R CB 2.488 32.857 30.300 0.114 0.000 1.180 112 R HN -0.028 nan 8.270 nan 0.000 0.450 113 I N 2.536 123.233 120.570 0.211 0.000 2.418 113 I HA 0.298 4.593 4.170 0.209 0.000 0.287 113 I C -0.920 175.209 176.117 0.019 0.000 1.008 113 I CA -0.791 60.555 61.300 0.077 0.000 1.104 113 I CB 1.986 40.065 38.000 0.131 0.000 1.264 113 I HN 0.383 nan 8.210 nan 0.000 0.438 114 D N 6.292 126.608 120.400 -0.141 0.000 2.362 114 D HA 0.499 5.265 4.640 0.209 0.000 0.247 114 D C -0.990 175.085 176.300 -0.374 0.000 1.050 114 D CA -0.104 53.838 54.000 -0.097 0.000 0.839 114 D CB 1.956 42.771 40.800 0.025 0.000 1.283 114 D HN 0.108 nan 8.370 nan 0.000 0.477 115 F N 1.140 121.003 119.950 -0.145 0.000 2.445 115 F HA 0.301 4.955 4.527 0.211 0.000 0.348 115 F C 0.434 176.119 175.800 -0.191 0.000 1.125 115 F CA -0.780 57.113 58.000 -0.178 0.000 0.983 115 F CB 1.701 40.579 39.000 -0.203 0.000 1.198 115 F HN 0.038 nan 8.300 nan 0.000 0.436 116 Q N 1.854 121.642 119.800 -0.020 0.000 2.342 116 Q HA 0.261 4.727 4.340 0.209 0.000 0.267 116 Q C -1.188 174.808 176.000 -0.007 0.000 1.038 116 Q CA -0.924 54.848 55.803 -0.052 0.000 0.832 116 Q CB 1.897 30.652 28.738 0.029 0.000 1.323 116 Q HN 0.546 nan 8.270 nan 0.000 0.448 117 D N 2.825 123.209 120.400 -0.028 0.000 2.455 117 D HA 0.164 4.929 4.640 0.209 0.000 0.234 117 D C 0.625 176.969 176.300 0.074 0.000 1.224 117 D CA 0.360 54.352 54.000 -0.012 0.000 0.999 117 D CB 0.517 41.272 40.800 -0.075 0.000 1.072 117 D HN 0.645 nan 8.370 nan 0.000 0.514 118 A N 4.867 127.742 122.820 0.091 0.000 1.908 118 A HA -0.096 4.350 4.320 0.209 0.000 0.218 118 A C -0.305 177.421 177.584 0.236 0.000 1.181 118 A CA 0.891 53.025 52.037 0.161 0.000 0.627 118 A CB -1.134 17.916 19.000 0.084 0.000 0.818 118 A HN 0.498 nan 8.150 nan 0.000 0.445 119 P HA 0.126 nan 4.420 nan 0.000 0.229 119 P C 0.945 178.192 177.300 -0.089 0.000 1.160 119 P CA 1.195 64.346 63.100 0.085 0.000 0.777 119 P CB -0.089 31.622 31.700 0.018 0.000 0.814 120 G N 0.033 108.628 108.800 -0.341 0.000 2.179 120 G HA2 -0.255 3.831 3.960 0.209 0.000 0.257 120 G HA3 -0.255 3.831 3.960 0.209 0.000 0.257 120 G C 0.717 175.348 174.900 -0.449 0.000 1.010 120 G CA 0.186 44.759 45.100 -0.878 0.000 0.736 120 G HN 0.291 nan 8.290 nan 0.000 0.513 121 N N 0.212 118.774 118.700 -0.230 0.000 2.236 121 N HA 0.302 5.168 4.740 0.209 0.000 0.196 121 N C 1.762 177.204 175.510 -0.113 0.000 1.114 121 N CA 1.173 54.139 53.050 -0.140 0.000 0.859 121 N CB 0.394 38.834 38.487 -0.077 0.000 0.982 121 N HN 1.467 nan 8.380 nan 0.000 0.493 122 G N 0.981 109.704 108.800 -0.129 0.000 2.141 122 G HA2 -0.217 3.868 3.960 0.209 0.000 0.242 122 G HA3 -0.217 3.868 3.960 0.209 0.000 0.242 122 G C -0.547 174.299 174.900 -0.090 0.000 0.982 122 G CA -0.282 44.752 45.100 -0.109 0.000 0.662 122 G HN 0.230 nan 8.290 nan 0.000 0.527 123 D N 0.583 120.941 120.400 -0.071 0.000 2.455 123 D HA 0.267 5.032 4.640 0.209 0.000 0.241 123 D C 1.196 177.453 176.300 -0.071 0.000 1.138 123 D CA 0.273 54.251 54.000 -0.037 0.000 0.877 123 D CB 0.643 41.440 40.800 -0.004 0.000 1.187 123 D HN 0.405 nan 8.370 nan 0.000 0.451 124 R N 1.526 121.979 120.500 -0.078 0.000 2.560 124 R HA 0.590 5.056 4.340 0.209 0.000 0.270 124 R C -0.014 176.160 176.300 -0.210 0.000 1.074 124 R CA -0.419 55.510 56.100 -0.285 0.000 1.140 124 R CB 0.938 30.895 30.300 -0.572 0.000 1.073 124 R HN 0.374 nan 8.270 nan 0.000 0.527 125 I N 0.823 121.159 120.570 -0.391 0.000 2.582 125 I HA 0.345 4.640 4.170 0.209 0.000 0.292 125 I C -0.752 175.233 176.117 -0.220 0.000 1.066 125 I CA -0.614 60.622 61.300 -0.107 0.000 1.053 125 I CB 1.980 39.922 38.000 -0.098 0.000 1.241 125 I HN 0.351 nan 8.210 nan 0.000 0.421 126 W N 6.797 128.062 121.300 -0.058 0.000 2.600 126 W HA 0.659 5.454 4.660 0.224 0.000 0.325 126 W C -0.898 175.694 176.519 0.121 0.000 1.034 126 W CA -0.588 56.766 57.345 0.015 0.000 1.226 126 W CB 2.132 31.587 29.460 -0.007 0.000 1.379 126 W HN 0.187 nan 8.180 nan 0.000 0.466 127 I N 3.172 123.925 120.570 0.305 0.000 2.545 127 I HA 0.417 4.713 4.170 0.209 0.000 0.292 127 I C -0.280 176.072 176.117 0.392 0.000 1.040 127 I CA -0.892 60.560 61.300 0.254 0.000 1.068 127 I CB 2.300 40.223 38.000 -0.127 0.000 1.251 127 I HN 0.201 nan 8.210 nan 0.000 0.424 128 K N 3.657 124.251 120.400 0.323 0.000 2.482 128 K HA 0.476 4.921 4.320 0.209 0.000 0.257 128 K C -0.802 175.827 176.600 0.048 0.000 0.969 128 K CA -1.044 55.390 56.287 0.245 0.000 0.842 128 K CB 1.640 34.150 32.500 0.015 0.000 1.359 128 K HN 0.566 nan 8.250 nan 0.000 0.441 129 N N 1.055 119.723 118.700 -0.053 0.000 2.727 129 N HA -0.195 4.670 4.740 0.209 0.000 0.251 129 N C -1.106 174.321 175.510 -0.139 0.000 1.040 129 N CA 0.419 53.414 53.050 -0.092 0.000 0.712 129 N CB -1.086 37.388 38.487 -0.023 0.000 0.912 129 N HN 0.417 nan 8.380 nan 0.000 0.545 130 L N 0.237 121.189 121.223 -0.452 0.000 2.281 130 L HA 0.511 4.977 4.340 0.209 0.000 0.285 130 L C -0.354 176.432 176.870 -0.140 0.000 1.074 130 L CA -0.345 54.308 54.840 -0.312 0.000 0.817 130 L CB 1.429 43.063 42.059 -0.709 0.000 1.168 130 L HN 0.008 nan 8.230 nan 0.000 0.434 131 V N 4.975 124.929 119.914 0.067 0.000 2.760 131 V HA 0.376 4.622 4.120 0.209 0.000 0.309 131 V C -0.682 175.538 176.094 0.210 0.000 1.077 131 V CA -0.770 61.631 62.300 0.169 0.000 0.910 131 V CB 1.657 33.674 31.823 0.323 0.000 1.008 131 V HN 0.791 nan 8.190 nan 0.000 0.424 132 H N 2.501 121.596 119.070 0.042 0.000 2.458 132 H HA 0.632 5.314 4.556 0.209 0.000 0.330 132 H C -0.806 174.556 175.328 0.057 0.000 1.111 132 H CA -0.075 55.949 56.048 -0.040 0.000 1.245 132 H CB 2.018 31.483 29.762 -0.496 0.000 1.456 132 H HN 0.689 nan 8.280 nan 0.000 0.488 133 S N 2.360 117.704 115.700 -0.593 0.000 2.503 133 S HA 0.117 4.712 4.470 0.209 0.000 0.301 133 S C 1.140 175.248 174.600 -0.821 0.000 1.087 133 S CA -0.168 57.620 58.200 -0.688 0.000 1.042 133 S CB 1.091 63.956 63.200 -0.559 0.000 1.043 133 S HN 0.816 nan 8.310 nan 0.000 0.489 134 T N 1.717 116.006 114.554 -0.441 0.000 3.072 134 T HA 0.220 4.695 4.350 0.209 0.000 0.266 134 T C 0.963 175.583 174.700 -0.134 0.000 1.127 134 T CA 0.443 62.451 62.100 -0.153 0.000 1.107 134 T CB -0.460 68.405 68.868 -0.005 0.000 0.910 134 T HN 0.663 nan 8.240 nan 0.000 0.513 135 G N 1.269 109.938 108.800 -0.218 0.000 2.531 135 G HA2 0.508 4.594 3.960 0.209 0.000 0.313 135 G HA3 0.508 4.594 3.960 0.209 0.000 0.313 135 G C -0.169 174.706 174.900 -0.041 0.000 1.238 135 G CA -0.391 44.642 45.100 -0.112 0.000 0.994 135 G HN 0.507 nan 8.290 nan 0.000 0.493 136 S N -1.067 114.640 115.700 0.011 0.000 2.603 136 S HA 0.455 5.051 4.470 0.209 0.000 0.268 136 S C 1.679 176.334 174.600 0.092 0.000 1.317 136 S CA 0.329 58.556 58.200 0.045 0.000 1.012 136 S CB 1.410 64.635 63.200 0.041 0.000 0.926 136 S HN 1.304 nan 8.310 nan 0.000 0.539 137 A N 1.240 124.101 122.820 0.069 0.000 1.908 137 A HA -0.116 4.330 4.320 0.209 0.000 0.218 137 A C 1.755 179.395 177.584 0.095 0.000 1.181 137 A CA 1.922 53.995 52.037 0.060 0.000 0.627 137 A CB -1.250 17.743 19.000 -0.011 0.000 0.818 137 A HN 0.885 nan 8.150 nan 0.000 0.445 138 D N 0.029 120.471 120.400 0.070 0.000 2.182 138 D HA -0.091 4.675 4.640 0.209 0.000 0.201 138 D C 0.702 177.056 176.300 0.090 0.000 0.986 138 D CA 1.198 55.237 54.000 0.065 0.000 0.847 138 D CB -0.182 40.645 40.800 0.045 0.000 0.942 138 D HN 0.387 nan 8.370 nan 0.000 0.467 139 D N -1.023 119.441 120.400 0.106 0.000 2.340 139 D HA 0.002 4.767 4.640 0.209 0.000 0.217 139 D C -0.070 176.327 176.300 0.162 0.000 1.081 139 D CA -0.265 53.795 54.000 0.101 0.000 0.842 139 D CB -0.133 40.704 40.800 0.061 0.000 0.934 139 D HN 0.132 nan 8.370 nan 0.000 0.511 140 F N 1.635 121.622 119.950 0.063 0.000 2.467 140 F HA 0.177 4.829 4.527 0.208 0.000 0.362 140 F C -0.073 175.800 175.800 0.123 0.000 1.090 140 F CA -0.338 57.744 58.000 0.136 0.000 1.202 140 F CB 0.704 39.755 39.000 0.085 0.000 1.113 140 F HN -0.361 nan 8.300 nan 0.000 0.541 141 V N 5.699 125.577 119.914 -0.060 0.000 2.409 141 V HA 0.154 4.399 4.120 0.209 0.000 0.291 141 V C -0.594 175.290 176.094 -0.350 0.000 1.020 141 V CA -0.992 61.244 62.300 -0.107 0.000 0.848 141 V CB 1.468 33.212 31.823 -0.132 0.000 0.990 141 V HN 0.580 nan 8.190 nan 0.000 0.430 142 D N 7.095 127.474 120.400 -0.034 0.000 2.346 142 D HA 0.290 5.055 4.640 0.209 0.000 0.260 142 D C -1.479 174.740 176.300 -0.135 0.000 1.252 142 D CA -0.825 53.224 54.000 0.082 0.000 0.895 142 D CB 1.115 42.032 40.800 0.196 0.000 1.097 142 D HN 0.385 nan 8.370 nan 0.000 0.489 143 P HA 0.000 nan 4.420 nan 0.000 0.216 143 P CA 0.000 62.959 63.100 -0.235 0.000 0.800 143 P CB 0.000 31.522 31.700 -0.297 0.000 0.726