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 2nnd_1_A DATA FIRST_RESID 1 DATA SEQUENCE EEASSTGRNF NVEKINGEWH TIILASDKRE KIEDNGNFRL FLEQIHVLEK DATA SEQUENCE SLVLKFHGXX XXXXXXXXSE LSMVADKTEK AGEYSVTYDG FNTFTIPKTD DATA SEQUENCE YDNFLMAHLI NEKDGETFQL MGLYGREPDL SSDIKERFAQ LCEEHGILRE DATA SEQUENCE NIIDLSNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.654 176.600 0.090 0.000 1.382 1 E CA 0.000 56.466 56.400 0.110 0.000 0.976 1 E CB 0.000 29.783 29.700 0.138 0.000 0.812 2 E N -0.674 119.565 120.200 0.065 0.000 2.299 2 E HA 0.881 5.231 4.350 -0.001 0.000 0.265 2 E C -0.417 176.194 176.600 0.019 0.000 0.911 2 E CA -0.802 55.593 56.400 -0.008 0.000 0.789 2 E CB 2.309 32.043 29.700 0.056 0.000 1.246 2 E HN 1.109 nan 8.360 nan 0.000 0.427 3 A N 0.938 123.729 122.820 -0.048 0.000 2.606 3 A HA 0.624 4.944 4.320 -0.001 0.000 0.293 3 A C -1.252 176.359 177.584 0.046 0.000 1.082 3 A CA -0.622 51.462 52.037 0.077 0.000 0.685 3 A CB 2.042 21.199 19.000 0.261 0.000 1.284 3 A HN 0.369 nan 8.150 nan 0.000 0.408 4 S N -0.381 115.345 115.700 0.043 0.000 2.537 4 S HA 0.502 4.972 4.470 -0.001 0.000 0.301 4 S C 1.332 175.709 174.600 -0.373 0.000 1.092 4 S CA 0.289 58.427 58.200 -0.103 0.000 1.048 4 S CB 1.369 64.537 63.200 -0.054 0.000 1.053 4 S HN 1.866 nan 8.310 nan 0.000 0.501 5 S N 2.317 117.542 115.700 -0.792 0.000 2.442 5 S HA -0.128 4.341 4.470 -0.001 0.000 0.236 5 S C 1.541 175.821 174.600 -0.533 0.000 1.007 5 S CA 1.680 59.021 58.200 -1.432 0.000 0.965 5 S CB -1.181 61.449 63.200 -0.952 0.000 0.773 5 S HN 0.949 nan 8.310 nan 0.000 0.504 6 T N -1.618 112.778 114.554 -0.263 0.000 3.100 6 T HA 0.386 4.736 4.350 -0.001 0.000 0.253 6 T C 0.945 175.622 174.700 -0.039 0.000 1.118 6 T CA 0.115 62.147 62.100 -0.113 0.000 1.058 6 T CB -0.302 68.518 68.868 -0.080 0.000 0.953 6 T HN 0.459 nan 8.240 nan 0.000 0.515 7 G N 0.075 108.867 108.800 -0.014 0.000 2.507 7 G HA2 0.466 4.426 3.960 -0.001 0.000 0.271 7 G HA3 0.466 4.426 3.960 -0.001 0.000 0.271 7 G C 1.075 176.041 174.900 0.111 0.000 1.189 7 G CA -0.311 44.823 45.100 0.056 0.000 0.859 7 G HN 0.437 nan 8.290 nan 0.000 0.542 8 R N 0.462 121.017 120.500 0.092 0.000 2.092 8 R HA -0.121 4.218 4.340 -0.001 0.000 0.231 8 R C 1.787 178.160 176.300 0.122 0.000 1.119 8 R CA 1.932 58.086 56.100 0.091 0.000 0.970 8 R CB -1.065 29.271 30.300 0.062 0.000 0.864 8 R HN 0.787 nan 8.270 nan 0.000 0.440 9 N N -0.582 118.203 118.700 0.142 0.000 2.314 9 N HA 0.040 4.780 4.740 -0.001 0.000 0.200 9 N C -0.154 175.489 175.510 0.222 0.000 1.135 9 N CA -0.641 52.497 53.050 0.147 0.000 0.835 9 N CB -0.564 37.994 38.487 0.119 0.000 0.989 9 N HN 0.364 nan 8.380 nan 0.000 0.478 10 F N 2.090 122.107 119.950 0.112 0.000 2.578 10 F HA 0.228 4.754 4.527 -0.001 0.000 0.376 10 F C 0.272 176.161 175.800 0.148 0.000 1.085 10 F CA -0.458 57.644 58.000 0.169 0.000 1.260 10 F CB 0.431 39.513 39.000 0.137 0.000 1.095 10 F HN -0.008 nan 8.300 nan 0.000 0.573 11 N N 6.122 124.530 118.700 -0.487 0.000 2.706 11 N HA 0.089 4.829 4.740 -0.001 0.000 0.240 11 N C 0.640 175.661 175.510 -0.815 0.000 1.039 11 N CA -0.220 52.514 53.050 -0.528 0.000 0.888 11 N CB 1.074 39.304 38.487 -0.429 0.000 1.128 11 N HN 0.629 nan 8.380 nan 0.000 0.512 12 V N 3.492 122.953 119.914 -0.755 0.000 2.469 12 V HA -0.206 3.914 4.120 -0.001 0.000 0.251 12 V C 1.684 177.668 176.094 -0.184 0.000 1.064 12 V CA 2.028 64.071 62.300 -0.429 0.000 1.066 12 V CB -0.132 31.730 31.823 0.065 0.000 0.667 12 V HN 0.649 nan 8.190 nan 0.000 0.461 13 E N -0.527 119.561 120.200 -0.186 0.000 2.160 13 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 13 E C 2.124 178.651 176.600 -0.122 0.000 0.991 13 E CA 1.263 57.591 56.400 -0.119 0.000 0.810 13 E CB -0.134 29.493 29.700 -0.122 0.000 0.742 13 E HN 0.598 nan 8.360 nan 0.000 0.466 14 K N 0.645 120.896 120.400 -0.249 0.000 2.439 14 K HA -0.047 4.272 4.320 -0.001 0.000 0.197 14 K C 1.976 178.637 176.600 0.101 0.000 1.041 14 K CA 0.606 56.735 56.287 -0.264 0.000 0.970 14 K CB -0.046 31.918 32.500 -0.894 0.000 0.773 14 K HN 0.337 nan 8.250 nan 0.000 0.479 15 I N -2.051 118.648 120.570 0.214 0.000 3.793 15 I HA 0.059 4.228 4.170 -0.001 0.000 0.315 15 I C 0.238 176.611 176.117 0.427 0.000 1.275 15 I CA -0.519 61.054 61.300 0.455 0.000 1.214 15 I CB -0.253 37.972 38.000 0.376 0.000 1.018 15 I HN -0.127 nan 8.210 nan 0.000 0.439 16 N N 2.153 120.973 118.700 0.200 0.000 2.441 16 N HA 0.415 5.154 4.740 -0.001 0.000 0.251 16 N C 0.463 176.033 175.510 0.099 0.000 1.242 16 N CA 1.858 54.998 53.050 0.149 0.000 0.898 16 N CB 0.541 39.073 38.487 0.075 0.000 1.100 16 N HN 0.667 nan 8.380 nan 0.000 0.443 17 G N 1.415 110.257 108.800 0.070 0.000 2.416 17 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.203 17 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.203 17 G C -0.948 173.852 174.900 -0.166 0.000 1.227 17 G CA -0.335 44.723 45.100 -0.070 0.000 1.041 17 G HN 0.813 nan 8.290 nan 0.000 0.546 18 E N -0.110 119.913 120.200 -0.294 0.000 2.376 18 E HA 0.416 4.766 4.350 -0.001 0.000 0.266 18 E C -0.847 175.417 176.600 -0.561 0.000 1.009 18 E CA -0.168 56.040 56.400 -0.319 0.000 0.902 18 E CB 0.312 29.872 29.700 -0.232 0.000 0.972 18 E HN 0.425 nan 8.360 nan 0.000 0.439 19 W N 2.194 123.381 121.300 -0.187 0.000 3.083 19 W HA 0.347 5.006 4.660 -0.000 0.000 0.333 19 W C -0.502 175.867 176.519 -0.250 0.000 1.217 19 W CA -0.753 56.532 57.345 -0.101 0.000 1.170 19 W CB 1.529 30.935 29.460 -0.089 0.000 1.437 19 W HN 0.448 nan 8.180 nan 0.000 0.557 20 H N 0.528 119.843 119.070 0.408 0.000 2.717 20 H HA 0.320 4.876 4.556 -0.001 0.000 0.366 20 H C -0.735 174.803 175.328 0.350 0.000 1.132 20 H CA -0.816 55.415 56.048 0.305 0.000 1.180 20 H CB 2.181 32.073 29.762 0.215 0.000 1.678 20 H HN 0.107 nan 8.280 nan 0.000 0.537 21 T N 3.965 118.772 114.554 0.421 0.000 2.799 21 T HA 0.066 4.415 4.350 -0.001 0.000 0.296 21 T C 1.526 176.289 174.700 0.105 0.000 0.947 21 T CA -0.197 62.029 62.100 0.209 0.000 1.141 21 T CB 0.270 69.196 68.868 0.097 0.000 0.891 21 T HN 0.362 nan 8.240 nan 0.000 0.533 22 I N 2.671 123.181 120.570 -0.101 0.000 3.136 22 I HA 0.353 4.523 4.170 -0.001 0.000 0.262 22 I C 0.756 176.779 176.117 -0.157 0.000 1.132 22 I CA 0.711 61.961 61.300 -0.083 0.000 1.450 22 I CB -0.184 37.755 38.000 -0.102 0.000 1.315 22 I HN 0.505 nan 8.210 nan 0.000 0.460 23 I N 1.475 121.838 120.570 -0.344 0.000 2.686 23 I HA 0.385 4.555 4.170 -0.001 0.000 0.295 23 I C -1.039 174.889 176.117 -0.315 0.000 1.114 23 I CA -0.477 60.656 61.300 -0.279 0.000 1.038 23 I CB 3.099 40.932 38.000 -0.279 0.000 1.238 23 I HN -0.144 nan 8.210 nan 0.000 0.420 24 L N 4.235 125.391 121.223 -0.111 0.000 2.341 24 L HA 0.941 5.281 4.340 -0.001 0.000 0.267 24 L C -0.415 176.514 176.870 0.097 0.000 1.009 24 L CA -0.654 54.169 54.840 -0.029 0.000 0.819 24 L CB 2.127 44.152 42.059 -0.057 0.000 1.323 24 L HN 0.732 nan 8.230 nan 0.000 0.425 25 A N 1.236 124.139 122.820 0.139 0.000 2.515 25 A HA 0.840 5.160 4.320 -0.001 0.000 0.298 25 A C -1.113 176.508 177.584 0.062 0.000 1.059 25 A CA -0.483 51.613 52.037 0.098 0.000 0.698 25 A CB 2.190 21.245 19.000 0.090 0.000 1.289 25 A HN 0.505 nan 8.150 nan 0.000 0.404 26 S N -0.362 115.358 115.700 0.034 0.000 2.537 26 S HA 0.472 4.942 4.470 -0.001 0.000 0.270 26 S C -0.470 174.144 174.600 0.024 0.000 1.142 26 S CA 0.093 58.320 58.200 0.046 0.000 0.870 26 S CB 1.351 64.546 63.200 -0.009 0.000 1.112 26 S HN 0.887 nan 8.310 nan 0.000 0.466 27 D N 2.304 122.743 120.400 0.064 0.000 2.363 27 D HA 0.069 4.708 4.640 -0.001 0.000 0.226 27 D C 0.011 176.308 176.300 -0.005 0.000 1.020 27 D CA 0.549 54.573 54.000 0.039 0.000 0.892 27 D CB 0.029 40.867 40.800 0.063 0.000 0.900 27 D HN 0.338 nan 8.370 nan 0.000 0.531 28 K N 0.699 121.052 120.400 -0.078 0.000 2.530 28 K HA 0.283 4.603 4.320 -0.001 0.000 0.230 28 K C 0.600 177.059 176.600 -0.235 0.000 1.002 28 K CA -0.488 55.679 56.287 -0.200 0.000 1.014 28 K CB 1.697 33.977 32.500 -0.367 0.000 1.286 28 K HN -0.131 nan 8.250 nan 0.000 0.480 29 R N 2.165 122.588 120.500 -0.128 0.000 2.127 29 R HA -0.173 4.167 4.340 -0.001 0.000 0.238 29 R C 1.661 177.896 176.300 -0.108 0.000 1.134 29 R CA 1.876 57.919 56.100 -0.096 0.000 0.975 29 R CB 0.233 30.502 30.300 -0.052 0.000 0.865 29 R HN 0.644 nan 8.270 nan 0.000 0.447 30 E N 0.308 120.433 120.200 -0.125 0.000 2.209 30 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 30 E C 1.125 177.660 176.600 -0.109 0.000 0.993 30 E CA 0.961 57.301 56.400 -0.101 0.000 0.819 30 E CB -0.084 29.559 29.700 -0.096 0.000 0.745 30 E HN 0.148 nan 8.360 nan 0.000 0.477 31 K N 0.999 121.273 120.400 -0.209 0.000 2.283 31 K HA -0.043 4.276 4.320 -0.001 0.000 0.202 31 K C 2.145 178.751 176.600 0.011 0.000 1.048 31 K CA 1.160 57.346 56.287 -0.168 0.000 0.948 31 K CB -0.059 32.076 32.500 -0.608 0.000 0.742 31 K HN 0.561 nan 8.250 nan 0.000 0.458 32 I N -2.748 117.805 120.570 -0.029 0.000 4.154 32 I HA 0.237 4.407 4.170 -0.001 0.000 0.334 32 I C 0.182 176.297 176.117 -0.004 0.000 1.371 32 I CA -0.526 60.779 61.300 0.007 0.000 1.110 32 I CB 0.300 38.300 38.000 0.000 0.000 1.085 32 I HN -0.200 nan 8.210 nan 0.000 0.398 33 E N 1.843 122.038 120.200 -0.008 0.000 2.421 33 E HA 0.020 4.369 4.350 -0.001 0.000 0.253 33 E C 0.198 176.811 176.600 0.022 0.000 1.277 33 E CA -0.144 56.259 56.400 0.005 0.000 0.968 33 E CB 0.652 30.349 29.700 -0.006 0.000 1.040 33 E HN 0.126 nan 8.360 nan 0.000 0.512 34 D N 0.206 120.625 120.400 0.032 0.000 2.172 34 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 34 D C 0.546 176.874 176.300 0.047 0.000 0.999 34 D CA 1.578 55.608 54.000 0.050 0.000 0.856 34 D CB -0.108 40.719 40.800 0.044 0.000 0.934 34 D HN 0.324 nan 8.370 nan 0.000 0.453 35 N N -0.761 117.957 118.700 0.030 0.000 2.238 35 N HA 0.229 4.969 4.740 -0.001 0.000 0.222 35 N C 0.271 175.794 175.510 0.021 0.000 1.133 35 N CA -0.226 52.839 53.050 0.026 0.000 0.854 35 N CB 1.295 39.792 38.487 0.017 0.000 1.041 35 N HN -0.009 nan 8.380 nan 0.000 0.510 36 G N -0.099 108.716 108.800 0.025 0.000 2.415 36 G HA2 0.032 3.992 3.960 -0.001 0.000 0.269 36 G HA3 0.032 3.992 3.960 -0.001 0.000 0.269 36 G C 0.352 175.282 174.900 0.050 0.000 1.209 36 G CA -0.495 44.627 45.100 0.038 0.000 0.835 36 G HN 0.252 nan 8.290 nan 0.000 0.534 37 N N 0.438 119.176 118.700 0.063 0.000 2.453 37 N HA -0.046 4.694 4.740 -0.001 0.000 0.183 37 N C 0.636 176.056 175.510 -0.150 0.000 1.041 37 N CA 0.695 53.713 53.050 -0.052 0.000 0.900 37 N CB 0.011 38.385 38.487 -0.187 0.000 0.961 37 N HN 0.491 nan 8.380 nan 0.000 0.443 38 F N 0.189 120.172 119.950 0.056 0.000 2.653 38 F HA 0.239 4.766 4.527 -0.000 0.000 0.304 38 F C 0.867 176.601 175.800 -0.110 0.000 1.092 38 F CA -0.389 57.622 58.000 0.019 0.000 1.279 38 F CB 0.312 39.378 39.000 0.111 0.000 1.044 38 F HN -0.209 nan 8.300 nan 0.000 0.564 39 R N 2.298 122.790 120.500 -0.013 0.000 3.268 39 R HA 0.308 4.648 4.340 -0.001 0.000 0.217 39 R C -1.069 175.043 176.300 -0.314 0.000 1.568 39 R CA 0.106 56.113 56.100 -0.155 0.000 1.322 39 R CB -0.547 29.714 30.300 -0.064 0.000 1.280 39 R HN 0.251 nan 8.270 nan 0.000 0.667 40 L N 3.691 124.665 121.223 -0.414 0.000 2.346 40 L HA 0.484 4.824 4.340 -0.001 0.000 0.274 40 L C -0.765 175.862 176.870 -0.406 0.000 1.007 40 L CA -0.965 53.631 54.840 -0.406 0.000 0.818 40 L CB 1.782 43.428 42.059 -0.688 0.000 1.284 40 L HN 0.337 nan 8.230 nan 0.000 0.424 41 F N 3.055 122.985 119.950 -0.034 0.000 2.308 41 F HA 0.314 4.840 4.527 -0.000 0.000 0.370 41 F C 0.192 175.966 175.800 -0.043 0.000 1.100 41 F CA -0.619 57.300 58.000 -0.136 0.000 1.108 41 F CB 1.256 39.902 39.000 -0.590 0.000 1.293 41 F HN 0.228 nan 8.300 nan 0.000 0.478 42 L N 3.327 124.681 121.223 0.218 0.000 2.483 42 L HA 0.127 4.467 4.340 -0.001 0.000 0.276 42 L C 0.815 177.634 176.870 -0.085 0.000 1.213 42 L CA 0.912 55.676 54.840 -0.126 0.000 0.843 42 L CB 0.556 42.499 42.059 -0.192 0.000 1.107 42 L HN 0.689 nan 8.230 nan 0.000 0.487 43 E N 1.595 121.679 120.200 -0.192 0.000 2.399 43 E HA 0.114 4.464 4.350 -0.001 0.000 0.206 43 E C -0.627 175.868 176.600 -0.175 0.000 0.812 43 E CA 0.151 56.463 56.400 -0.147 0.000 1.138 43 E CB 0.731 30.409 29.700 -0.038 0.000 1.140 43 E HN 0.748 nan 8.360 nan 0.000 0.536 44 Q N 0.163 119.860 119.800 -0.172 0.000 2.578 44 Q HA 0.476 4.816 4.340 -0.001 0.000 0.284 44 Q C -1.617 174.333 176.000 -0.082 0.000 0.960 44 Q CA -0.610 55.143 55.803 -0.083 0.000 0.809 44 Q CB 1.318 29.996 28.738 -0.100 0.000 1.462 44 Q HN -0.039 nan 8.270 nan 0.000 0.392 45 I N 1.714 122.325 120.570 0.068 0.000 2.418 45 I HA 0.335 4.504 4.170 -0.001 0.000 0.287 45 I C -0.852 175.339 176.117 0.122 0.000 1.008 45 I CA -0.634 60.688 61.300 0.036 0.000 1.104 45 I CB 1.766 39.794 38.000 0.047 0.000 1.264 45 I HN 0.649 nan 8.210 nan 0.000 0.438 46 H N 6.320 125.370 119.070 -0.034 0.000 2.597 46 H HA 0.423 4.979 4.556 -0.001 0.000 0.303 46 H C -1.054 174.269 175.328 -0.008 0.000 1.057 46 H CA -0.799 55.239 56.048 -0.017 0.000 1.261 46 H CB 1.378 31.127 29.762 -0.022 0.000 1.397 46 H HN 0.282 nan 8.280 nan 0.000 0.461 47 V N 7.815 127.708 119.914 -0.035 0.000 2.432 47 V HA 0.128 4.247 4.120 -0.001 0.000 0.271 47 V C 0.369 176.352 176.094 -0.184 0.000 1.046 47 V CA -0.105 62.151 62.300 -0.072 0.000 0.945 47 V CB 0.748 32.565 31.823 -0.010 0.000 0.992 47 V HN 0.594 nan 8.190 nan 0.000 0.471 48 L N 2.722 123.868 121.223 -0.128 0.000 2.299 48 L HA 0.497 4.837 4.340 -0.001 0.000 0.268 48 L C 1.595 178.447 176.870 -0.029 0.000 1.012 48 L CA -0.647 54.121 54.840 -0.120 0.000 0.816 48 L CB 1.075 43.066 42.059 -0.113 0.000 1.355 48 L HN 0.548 nan 8.230 nan 0.000 0.457 49 E N 0.187 120.374 120.200 -0.021 0.000 2.058 49 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 49 E C 0.807 177.428 176.600 0.035 0.000 0.997 49 E CA 1.720 58.122 56.400 0.004 0.000 0.801 49 E CB 0.269 29.968 29.700 -0.002 0.000 0.746 49 E HN 0.390 nan 8.360 nan 0.000 0.450 50 K N -0.427 120.000 120.400 0.045 0.000 2.536 50 K HA 0.137 4.457 4.320 -0.001 0.000 0.203 50 K C -0.838 175.834 176.600 0.121 0.000 1.063 50 K CA 0.030 56.356 56.287 0.065 0.000 1.063 50 K CB 1.480 34.001 32.500 0.035 0.000 0.843 50 K HN 0.060 nan 8.250 nan 0.000 0.521 51 S N -0.576 115.212 115.700 0.147 0.000 2.611 51 S HA 0.544 5.014 4.470 -0.001 0.000 0.268 51 S C -1.292 173.367 174.600 0.098 0.000 1.156 51 S CA -1.077 57.229 58.200 0.177 0.000 0.817 51 S CB 1.354 64.618 63.200 0.106 0.000 1.122 51 S HN 0.029 nan 8.310 nan 0.000 0.466 52 L N 1.402 122.642 121.223 0.030 0.000 2.362 52 L HA 0.678 5.017 4.340 -0.001 0.000 0.275 52 L C -1.071 175.801 176.870 0.003 0.000 0.998 52 L CA -1.136 53.672 54.840 -0.053 0.000 0.820 52 L CB 2.062 43.997 42.059 -0.207 0.000 1.270 52 L HN 0.583 nan 8.230 nan 0.000 0.415 53 V N 4.613 124.539 119.914 0.020 0.000 2.383 53 V HA 0.355 4.475 4.120 -0.001 0.000 0.275 53 V C 0.112 176.193 176.094 -0.022 0.000 1.036 53 V CA -0.369 61.955 62.300 0.040 0.000 0.889 53 V CB 1.381 33.263 31.823 0.098 0.000 0.985 53 V HN 0.489 nan 8.190 nan 0.000 0.459 54 L N 6.151 127.333 121.223 -0.068 0.000 2.272 54 L HA 0.569 4.908 4.340 -0.001 0.000 0.289 54 L C 0.057 176.745 176.870 -0.303 0.000 1.032 54 L CA -0.588 54.095 54.840 -0.262 0.000 0.810 54 L CB 1.094 43.006 42.059 -0.244 0.000 1.205 54 L HN 0.454 nan 8.230 nan 0.000 0.422 55 K N 4.432 124.578 120.400 -0.423 0.000 2.265 55 K HA 0.610 4.930 4.320 -0.001 0.000 0.267 55 K C -0.971 175.361 176.600 -0.446 0.000 0.994 55 K CA -0.302 55.823 56.287 -0.269 0.000 0.860 55 K CB 1.954 34.370 32.500 -0.140 0.000 1.099 55 K HN 0.227 nan 8.250 nan 0.000 0.448 56 F N 0.563 120.487 119.950 -0.042 0.000 2.631 56 F HA 0.384 4.910 4.527 -0.001 0.000 0.328 56 F C 0.629 176.473 175.800 0.072 0.000 1.067 56 F CA -0.916 57.059 58.000 -0.042 0.000 0.969 56 F CB 1.347 40.272 39.000 -0.125 0.000 1.332 56 F HN 0.557 nan 8.300 nan 0.000 0.490 57 H N -1.193 118.067 119.070 0.317 0.000 2.731 57 H HA 0.955 5.511 4.556 -0.001 0.000 0.368 57 H C -0.451 175.053 175.328 0.292 0.000 1.168 57 H CA -1.277 54.911 56.048 0.233 0.000 1.181 57 H CB 1.917 31.768 29.762 0.147 0.000 1.743 57 H HN 0.845 nan 8.280 nan 0.000 0.547 70 E N 0.497 120.758 120.200 0.101 0.000 2.301 70 E HA 0.585 4.935 4.350 -0.001 0.000 0.275 70 E C -0.945 175.720 176.600 0.109 0.000 1.030 70 E CA -0.428 56.044 56.400 0.119 0.000 0.852 70 E CB 1.715 31.462 29.700 0.078 0.000 1.060 70 E HN 0.613 nan 8.360 nan 0.000 0.401 71 L N 1.289 122.594 121.223 0.136 0.000 2.436 71 L HA 0.335 4.675 4.340 -0.001 0.000 0.268 71 L C -0.777 176.183 176.870 0.150 0.000 0.974 71 L CA -0.376 54.535 54.840 0.117 0.000 0.826 71 L CB 2.002 44.099 42.059 0.064 0.000 1.291 71 L HN 0.382 nan 8.230 nan 0.000 0.406 72 S N 4.921 120.684 115.700 0.105 0.000 2.500 72 S HA 0.788 5.258 4.470 -0.001 0.000 0.301 72 S C -0.906 173.751 174.600 0.094 0.000 1.092 72 S CA -0.554 57.701 58.200 0.092 0.000 1.030 72 S CB 1.301 64.537 63.200 0.059 0.000 1.031 72 S HN 0.631 nan 8.310 nan 0.000 0.483 73 M N 3.876 123.537 119.600 0.102 0.000 2.386 73 M HA 0.474 4.954 4.480 -0.001 0.000 0.293 73 M C -1.603 174.756 176.300 0.098 0.000 1.120 73 M CA -0.712 54.651 55.300 0.105 0.000 0.909 73 M CB 2.253 34.929 32.600 0.126 0.000 1.661 73 M HN 0.386 nan 8.290 nan 0.000 0.452 74 V N 2.672 122.649 119.914 0.105 0.000 2.370 74 V HA 0.677 4.797 4.120 -0.001 0.000 0.283 74 V C -0.121 176.055 176.094 0.136 0.000 1.023 74 V CA -0.672 61.691 62.300 0.104 0.000 0.857 74 V CB 1.254 33.132 31.823 0.092 0.000 0.985 74 V HN 0.882 nan 8.190 nan 0.000 0.443 75 A N 4.227 127.137 122.820 0.150 0.000 2.260 75 A HA 0.658 4.978 4.320 -0.001 0.000 0.314 75 A C -0.412 177.311 177.584 0.232 0.000 1.257 75 A CA -0.632 51.528 52.037 0.205 0.000 0.871 75 A CB 0.366 19.544 19.000 0.297 0.000 1.166 75 A HN 0.751 nan 8.150 nan 0.000 0.522 76 D N 1.983 122.505 120.400 0.204 0.000 2.175 76 D HA 0.239 4.879 4.640 -0.001 0.000 0.248 76 D C -0.254 176.108 176.300 0.103 0.000 1.047 76 D CA -0.177 53.926 54.000 0.171 0.000 0.883 76 D CB 1.342 42.203 40.800 0.101 0.000 1.180 76 D HN 0.450 nan 8.370 nan 0.000 0.438 77 K N 0.684 121.074 120.400 -0.017 0.000 2.489 77 K HA 0.083 4.403 4.320 -0.001 0.000 0.278 77 K C 0.907 177.382 176.600 -0.208 0.000 1.000 77 K CA 0.255 56.334 56.287 -0.347 0.000 1.012 77 K CB 0.489 32.837 32.500 -0.252 0.000 0.903 77 K HN 0.479 nan 8.250 nan 0.000 0.485 78 T N -1.101 113.293 114.554 -0.265 0.000 2.893 78 T HA 0.156 4.505 4.350 -0.001 0.000 0.281 78 T C 0.992 175.617 174.700 -0.124 0.000 1.027 78 T CA -0.682 61.337 62.100 -0.134 0.000 0.953 78 T CB 0.783 69.591 68.868 -0.101 0.000 1.434 78 T HN 0.564 nan 8.240 nan 0.000 0.597 79 E N 0.311 120.466 120.200 -0.075 0.000 2.347 79 E HA 0.007 4.357 4.350 -0.001 0.000 0.196 79 E C 0.358 176.916 176.600 -0.068 0.000 1.008 79 E CA 0.480 56.844 56.400 -0.060 0.000 0.852 79 E CB 0.008 29.688 29.700 -0.035 0.000 0.783 79 E HN 0.579 nan 8.360 nan 0.000 0.505 80 K N 0.628 120.976 120.400 -0.086 0.000 2.183 80 K HA 0.579 4.899 4.320 -0.001 0.000 0.274 80 K C -0.465 176.060 176.600 -0.125 0.000 1.009 80 K CA -0.654 55.582 56.287 -0.085 0.000 0.888 80 K CB 1.746 34.207 32.500 -0.066 0.000 1.078 80 K HN -0.201 nan 8.250 nan 0.000 0.459 81 A N 2.266 125.030 122.820 -0.094 0.000 2.546 81 A HA 0.380 4.700 4.320 -0.001 0.000 0.243 81 A C 1.374 178.885 177.584 -0.122 0.000 1.063 81 A CA 0.669 52.650 52.037 -0.093 0.000 0.757 81 A CB -0.942 18.038 19.000 -0.032 0.000 0.991 81 A HN 1.313 nan 8.150 nan 0.000 0.503 82 G N 1.027 109.732 108.800 -0.158 0.000 2.179 82 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 82 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 82 G C 0.140 174.916 174.900 -0.206 0.000 0.977 82 G CA 0.639 45.638 45.100 -0.168 0.000 0.641 82 G HN 1.057 nan 8.290 nan 0.000 0.533 83 E N -0.365 119.640 120.200 -0.326 0.000 2.191 83 E HA 0.685 5.035 4.350 -0.001 0.000 0.274 83 E C -0.925 175.296 176.600 -0.631 0.000 0.948 83 E CA -0.921 55.276 56.400 -0.337 0.000 0.802 83 E CB 0.869 30.441 29.700 -0.213 0.000 1.137 83 E HN 0.246 nan 8.360 nan 0.000 0.397 84 Y N 0.541 120.494 120.300 -0.578 0.000 2.545 84 Y HA 0.325 4.875 4.550 -0.000 0.000 0.348 84 Y C -0.037 175.522 175.900 -0.569 0.000 1.002 84 Y CA -0.713 57.012 58.100 -0.625 0.000 1.039 84 Y CB 2.286 40.160 38.460 -0.976 0.000 1.271 84 Y HN 0.488 nan 8.280 nan 0.000 0.467 85 S N 1.048 116.670 115.700 -0.129 0.000 2.566 85 S HA 0.889 5.359 4.470 -0.001 0.000 0.298 85 S C -1.430 173.191 174.600 0.036 0.000 1.083 85 S CA -0.755 57.377 58.200 -0.112 0.000 0.978 85 S CB 1.938 65.136 63.200 -0.003 0.000 1.073 85 S HN 0.704 nan 8.310 nan 0.000 0.491 86 V N 1.203 121.124 119.914 0.012 0.000 2.969 86 V HA 0.573 4.692 4.120 -0.001 0.000 0.304 86 V C -0.959 175.211 176.094 0.126 0.000 1.192 86 V CA -0.319 62.060 62.300 0.133 0.000 0.962 86 V CB 2.336 34.290 31.823 0.218 0.000 1.045 86 V HN 1.111 nan 8.190 nan 0.000 0.428 87 T N 6.554 121.224 114.554 0.194 0.000 2.729 87 T HA 0.568 4.918 4.350 -0.001 0.000 0.296 87 T C -1.326 173.519 174.700 0.243 0.000 0.928 87 T CA 0.309 62.540 62.100 0.218 0.000 1.045 87 T CB 0.062 69.054 68.868 0.206 0.000 0.902 87 T HN 0.765 nan 8.240 nan 0.000 0.500 88 Y N 3.006 123.349 120.300 0.071 0.000 2.282 88 Y HA 0.283 4.833 4.550 -0.001 0.000 0.317 88 Y C -0.385 175.531 175.900 0.027 0.000 1.236 88 Y CA -1.166 56.932 58.100 -0.002 0.000 1.134 88 Y CB 0.944 39.354 38.460 -0.083 0.000 1.267 88 Y HN 0.666 nan 8.280 nan 0.000 0.410 89 D N 3.999 124.027 120.400 -0.619 0.000 2.704 89 D HA 0.050 4.690 4.640 -0.001 0.000 0.232 89 D C 0.353 176.667 176.300 0.024 0.000 1.183 89 D CA 2.953 56.732 54.000 -0.367 0.000 0.647 89 D CB -0.922 39.533 40.800 -0.574 0.000 1.013 89 D HN 1.608 nan 8.370 nan 0.000 0.415 90 G N -0.720 108.113 108.800 0.055 0.000 2.447 90 G HA2 0.051 4.011 3.960 -0.001 0.000 0.220 90 G HA3 0.051 4.011 3.960 -0.001 0.000 0.220 90 G C -0.918 174.112 174.900 0.216 0.000 1.261 90 G CA -0.460 44.728 45.100 0.147 0.000 1.000 90 G HN 0.670 nan 8.290 nan 0.000 0.515 91 F N 2.578 122.569 119.950 0.069 0.000 2.427 91 F HA 0.702 5.229 4.527 -0.001 0.000 0.346 91 F C -0.127 175.711 175.800 0.064 0.000 1.120 91 F CA -1.230 56.811 58.000 0.067 0.000 1.033 91 F CB 1.102 40.126 39.000 0.039 0.000 1.126 91 F HN 0.484 nan 8.300 nan 0.000 0.462 92 N N 3.454 121.790 118.700 -0.605 0.000 2.314 92 N HA 0.412 5.152 4.740 -0.001 0.000 0.304 92 N C -1.142 173.999 175.510 -0.616 0.000 1.073 92 N CA -0.446 52.342 53.050 -0.437 0.000 0.822 92 N CB 2.187 40.644 38.487 -0.050 0.000 1.280 92 N HN 0.644 nan 8.380 nan 0.000 0.489 93 T N -1.288 113.039 114.554 -0.378 0.000 2.876 93 T HA 0.789 5.139 4.350 -0.001 0.000 0.289 93 T C -0.557 174.134 174.700 -0.015 0.000 1.014 93 T CA -0.762 61.196 62.100 -0.237 0.000 0.986 93 T CB 0.875 69.629 68.868 -0.190 0.000 1.021 93 T HN 0.422 nan 8.240 nan 0.000 0.458 94 F N -0.656 119.260 119.950 -0.058 0.000 2.626 94 F HA 0.873 5.399 4.527 -0.001 0.000 0.311 94 F C -0.398 175.433 175.800 0.053 0.000 1.088 94 F CA -0.979 57.007 58.000 -0.023 0.000 0.949 94 F CB 1.469 40.442 39.000 -0.044 0.000 1.322 94 F HN 0.896 nan 8.300 nan 0.000 0.461 95 T N -1.062 113.654 114.554 0.271 0.000 2.831 95 T HA 0.748 5.098 4.350 -0.001 0.000 0.287 95 T C -0.985 173.847 174.700 0.220 0.000 1.070 95 T CA -0.854 61.346 62.100 0.167 0.000 1.010 95 T CB 1.929 70.832 68.868 0.059 0.000 1.264 95 T HN 0.731 nan 8.240 nan 0.000 0.532 96 I N 2.364 122.969 120.570 0.059 0.000 2.503 96 I HA 0.299 4.469 4.170 -0.001 0.000 0.277 96 I C -1.746 174.352 176.117 -0.032 0.000 1.078 96 I CA -2.586 58.724 61.300 0.018 0.000 1.184 96 I CB 2.105 40.079 38.000 -0.044 0.000 1.353 96 I HN 0.492 nan 8.210 nan 0.000 0.490 97 P HA -0.122 nan 4.420 nan 0.000 0.220 97 P C 0.256 177.588 177.300 0.054 0.000 1.148 97 P CA 1.215 64.337 63.100 0.037 0.000 0.803 97 P CB 0.291 32.035 31.700 0.073 0.000 0.782 98 K N -1.509 118.949 120.400 0.097 0.000 2.571 98 K HA 0.526 4.846 4.320 -0.001 0.000 0.252 98 K C -1.546 175.133 176.600 0.133 0.000 0.956 98 K CA -0.394 55.982 56.287 0.150 0.000 0.822 98 K CB 1.436 34.100 32.500 0.273 0.000 1.286 98 K HN -0.233 nan 8.250 nan 0.000 0.439 99 T N 1.186 115.664 114.554 -0.125 0.000 2.894 99 T HA 0.360 4.710 4.350 -0.001 0.000 0.309 99 T C -1.020 173.211 174.700 -0.781 0.000 1.208 99 T CA -0.500 61.284 62.100 -0.526 0.000 1.016 99 T CB 0.898 69.548 68.868 -0.363 0.000 1.192 99 T HN 0.651 nan 8.240 nan 0.000 0.491 100 D N 1.784 121.540 120.400 -1.073 0.000 2.402 100 D HA 0.103 4.742 4.640 -0.001 0.000 0.216 100 D C 0.620 176.781 176.300 -0.231 0.000 1.128 100 D CA -0.161 53.496 54.000 -0.571 0.000 0.833 100 D CB -0.356 40.215 40.800 -0.382 0.000 0.971 100 D HN 0.662 nan 8.370 nan 0.000 0.503 101 Y N 0.139 120.413 120.300 -0.043 0.000 3.049 101 Y HA -0.339 4.211 4.550 -0.001 0.000 0.478 101 Y C 1.243 177.202 175.900 0.098 0.000 1.177 101 Y CA 1.655 59.826 58.100 0.119 0.000 2.663 101 Y CB -1.627 36.859 38.460 0.044 0.000 0.854 101 Y HN 0.196 nan 8.280 nan 0.000 0.525 102 D N -0.931 119.566 120.400 0.162 0.000 2.366 102 D HA 0.098 4.738 4.640 -0.001 0.000 0.205 102 D C 1.451 177.777 176.300 0.042 0.000 1.022 102 D CA 0.816 54.854 54.000 0.062 0.000 0.868 102 D CB 0.028 40.867 40.800 0.065 0.000 0.953 102 D HN 0.568 nan 8.370 nan 0.000 0.514 103 N N -0.599 118.168 118.700 0.112 0.000 2.663 103 N HA 0.071 4.810 4.740 -0.001 0.000 0.250 103 N C 0.120 175.879 175.510 0.415 0.000 1.043 103 N CA 0.166 53.342 53.050 0.210 0.000 0.929 103 N CB 1.388 40.045 38.487 0.283 0.000 1.665 103 N HN 0.122 nan 8.380 nan 0.000 0.484 104 F N 0.245 120.405 119.950 0.350 0.000 2.603 104 F HA 0.774 5.300 4.527 -0.001 0.000 0.317 104 F C -1.252 174.684 175.800 0.227 0.000 1.066 104 F CA -1.166 57.036 58.000 0.336 0.000 0.941 104 F CB 1.464 40.553 39.000 0.148 0.000 1.291 104 F HN -0.214 nan 8.300 nan 0.000 0.472 105 L N 3.254 124.605 121.223 0.213 0.000 2.476 105 L HA 0.592 4.932 4.340 -0.001 0.000 0.269 105 L C -1.698 175.269 176.870 0.162 0.000 0.965 105 L CA -0.632 54.145 54.840 -0.105 0.000 0.845 105 L CB 1.914 43.467 42.059 -0.844 0.000 1.259 105 L HN 0.834 nan 8.230 nan 0.000 0.403 106 M N 4.801 124.540 119.600 0.231 0.000 2.227 106 M HA 0.687 5.166 4.480 -0.001 0.000 0.335 106 M C -0.377 176.046 176.300 0.206 0.000 1.053 106 M CA -0.404 55.049 55.300 0.256 0.000 0.973 106 M CB 1.890 34.701 32.600 0.352 0.000 1.623 106 M HN 0.652 nan 8.290 nan 0.000 0.434 107 A N 2.205 125.171 122.820 0.242 0.000 2.355 107 A HA 0.654 4.973 4.320 -0.001 0.000 0.324 107 A C -1.493 176.202 177.584 0.185 0.000 1.117 107 A CA -0.568 51.576 52.037 0.179 0.000 0.785 107 A CB 1.052 20.101 19.000 0.081 0.000 1.254 107 A HN 0.899 nan 8.150 nan 0.000 0.453 108 H N 2.400 121.499 119.070 0.048 0.000 2.589 108 H HA 0.636 5.192 4.556 -0.000 0.000 0.335 108 H C -2.039 173.304 175.328 0.025 0.000 1.019 108 H CA -0.366 55.658 56.048 -0.040 0.000 1.213 108 H CB 1.334 30.995 29.762 -0.167 0.000 1.472 108 H HN 0.667 nan 8.280 nan 0.000 0.508 109 L N 6.358 127.274 121.223 -0.511 0.000 2.381 109 L HA 0.450 4.789 4.340 -0.001 0.000 0.268 109 L C -1.515 175.023 176.870 -0.554 0.000 0.997 109 L CA -0.819 53.822 54.840 -0.332 0.000 0.818 109 L CB 1.543 43.484 42.059 -0.196 0.000 1.310 109 L HN 0.519 nan 8.230 nan 0.000 0.416 110 I N 4.415 124.758 120.570 -0.378 0.000 2.378 110 I HA 0.353 4.522 4.170 -0.001 0.000 0.291 110 I C -0.416 175.451 176.117 -0.418 0.000 0.992 110 I CA -0.338 60.729 61.300 -0.389 0.000 1.154 110 I CB 1.422 39.312 38.000 -0.184 0.000 1.315 110 I HN 0.674 nan 8.210 nan 0.000 0.448 111 N N 5.629 123.937 118.700 -0.654 0.000 2.405 111 N HA 0.334 5.074 4.740 -0.001 0.000 0.299 111 N C -1.008 174.353 175.510 -0.247 0.000 1.075 111 N CA -0.247 52.491 53.050 -0.520 0.000 0.884 111 N CB 1.896 39.811 38.487 -0.953 0.000 1.194 111 N HN 0.546 nan 8.380 nan 0.000 0.491 112 E N 1.994 122.177 120.200 -0.028 0.000 2.218 112 E HA 0.285 4.635 4.350 -0.001 0.000 0.263 112 E C -1.154 175.521 176.600 0.125 0.000 0.879 112 E CA -0.593 55.854 56.400 0.079 0.000 0.762 112 E CB 2.195 31.991 29.700 0.160 0.000 1.166 112 E HN 0.386 nan 8.360 nan 0.000 0.415 113 K N 2.880 123.348 120.400 0.114 0.000 2.513 113 K HA 0.158 4.477 4.320 -0.001 0.000 0.251 113 K C -1.165 175.485 176.600 0.084 0.000 0.939 113 K CA -0.498 55.856 56.287 0.112 0.000 0.793 113 K CB 1.079 33.661 32.500 0.138 0.000 1.241 113 K HN 0.408 nan 8.250 nan 0.000 0.431 114 D N 2.846 123.284 120.400 0.063 0.000 2.837 114 D HA -0.193 4.446 4.640 -0.001 0.000 0.230 114 D C 0.629 176.954 176.300 0.042 0.000 1.152 114 D CA 1.955 55.982 54.000 0.045 0.000 0.736 114 D CB -1.139 39.686 40.800 0.041 0.000 1.084 114 D HN 1.095 nan 8.370 nan 0.000 0.429 115 G N -0.772 108.054 108.800 0.044 0.000 2.179 115 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.260 115 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.260 115 G C 0.226 175.152 174.900 0.044 0.000 0.977 115 G CA 0.770 45.892 45.100 0.037 0.000 0.641 115 G HN 0.519 nan 8.290 nan 0.000 0.533 116 E N -0.746 119.488 120.200 0.058 0.000 2.285 116 E HA 0.725 5.075 4.350 -0.001 0.000 0.254 116 E C -0.371 176.275 176.600 0.077 0.000 1.011 116 E CA -0.279 56.161 56.400 0.066 0.000 0.873 116 E CB 1.844 31.589 29.700 0.074 0.000 1.229 116 E HN 0.103 nan 8.360 nan 0.000 0.422 117 T N 0.126 114.732 114.554 0.087 0.000 2.868 117 T HA 0.612 4.961 4.350 -0.001 0.000 0.306 117 T C -1.938 172.848 174.700 0.144 0.000 1.224 117 T CA -0.687 61.448 62.100 0.059 0.000 1.012 117 T CB 0.725 69.603 68.868 0.017 0.000 1.221 117 T HN 0.459 nan 8.240 nan 0.000 0.499 118 F N 0.353 120.255 119.950 -0.080 0.000 2.686 118 F HA 0.730 5.256 4.527 -0.001 0.000 0.311 118 F C -1.316 174.397 175.800 -0.145 0.000 1.128 118 F CA -1.181 56.756 58.000 -0.105 0.000 0.946 118 F CB 1.328 40.247 39.000 -0.134 0.000 1.336 118 F HN 0.459 nan 8.300 nan 0.000 0.457 119 Q N 2.191 121.980 119.800 -0.018 0.000 2.271 119 Q HA 0.617 4.956 4.340 -0.001 0.000 0.258 119 Q C -1.623 174.342 176.000 -0.059 0.000 0.936 119 Q CA -1.057 54.641 55.803 -0.175 0.000 0.909 119 Q CB 2.608 31.341 28.738 -0.007 0.000 1.253 119 Q HN 0.704 nan 8.270 nan 0.000 0.440 120 L N 3.001 124.063 121.223 -0.267 0.000 2.341 120 L HA 0.557 4.896 4.340 -0.001 0.000 0.278 120 L C -1.303 175.498 176.870 -0.116 0.000 1.005 120 L CA -0.200 54.585 54.840 -0.091 0.000 0.818 120 L CB 1.565 43.551 42.059 -0.123 0.000 1.259 120 L HN 0.641 nan 8.230 nan 0.000 0.418 121 M N 3.821 123.436 119.600 0.025 0.000 2.465 121 M HA 0.686 5.165 4.480 -0.001 0.000 0.316 121 M C -0.081 176.372 176.300 0.255 0.000 1.121 121 M CA -0.627 54.751 55.300 0.130 0.000 0.934 121 M CB 2.018 34.668 32.600 0.082 0.000 1.692 121 M HN 0.754 nan 8.290 nan 0.000 0.444 122 G N 2.033 110.965 108.800 0.220 0.000 2.591 122 G HA2 0.703 4.663 3.960 -0.001 0.000 0.306 122 G HA3 0.703 4.663 3.960 -0.001 0.000 0.306 122 G C -2.284 172.239 174.900 -0.629 0.000 1.334 122 G CA -0.496 44.481 45.100 -0.205 0.000 0.981 122 G HN 0.570 nan 8.290 nan 0.000 0.491 123 L N 1.583 122.032 121.223 -1.290 0.000 2.325 123 L HA 0.758 5.098 4.340 -0.001 0.000 0.281 123 L C -1.565 174.719 176.870 -0.978 0.000 1.004 123 L CA -1.140 53.018 54.840 -1.136 0.000 0.823 123 L CB 0.805 41.967 42.059 -1.496 0.000 1.236 123 L HN 0.506 nan 8.230 nan 0.000 0.415 124 Y N 3.004 123.227 120.300 -0.127 0.000 2.485 124 Y HA 0.828 5.377 4.550 -0.001 0.000 0.345 124 Y C 0.677 176.763 175.900 0.309 0.000 0.998 124 Y CA -0.694 57.432 58.100 0.043 0.000 1.059 124 Y CB 2.291 40.686 38.460 -0.109 0.000 1.234 124 Y HN 0.694 nan 8.280 nan 0.000 0.461 125 G N 1.238 110.388 108.800 0.585 0.000 2.481 125 G HA2 0.400 4.360 3.960 -0.001 0.000 0.315 125 G HA3 0.400 4.360 3.960 -0.001 0.000 0.315 125 G C 0.069 175.271 174.900 0.503 0.000 1.231 125 G CA -0.826 44.602 45.100 0.547 0.000 0.968 125 G HN 0.494 nan 8.290 nan 0.000 0.482 126 R N 0.018 120.619 120.500 0.169 0.000 2.115 126 R HA 0.044 4.383 4.340 -0.001 0.000 0.230 126 R C 0.777 177.127 176.300 0.084 0.000 1.111 126 R CA 0.800 56.819 56.100 -0.135 0.000 0.976 126 R CB -0.028 30.109 30.300 -0.272 0.000 0.870 126 R HN 0.680 nan 8.270 nan 0.000 0.445 127 E N -0.191 120.053 120.200 0.074 0.000 2.239 127 E HA 0.174 4.524 4.350 -0.001 0.000 0.261 127 E C -1.987 174.490 176.600 -0.205 0.000 1.016 127 E CA -2.046 54.323 56.400 -0.053 0.000 0.882 127 E CB 0.801 30.474 29.700 -0.044 0.000 1.190 127 E HN -0.167 nan 8.360 nan 0.000 0.415 128 P HA -0.007 nan 4.420 nan 0.000 0.239 128 P C -0.687 176.547 177.300 -0.110 0.000 1.184 128 P CA 1.065 63.906 63.100 -0.432 0.000 0.760 128 P CB 0.278 31.745 31.700 -0.388 0.000 0.884 129 D N -1.958 118.409 120.400 -0.055 0.000 2.643 129 D HA 0.480 5.120 4.640 -0.001 0.000 0.283 129 D C -1.309 175.004 176.300 0.022 0.000 1.242 129 D CA -0.506 53.491 54.000 -0.005 0.000 0.863 129 D CB 1.121 41.914 40.800 -0.012 0.000 1.382 129 D HN -0.241 nan 8.370 nan 0.000 0.444 130 L N 0.334 121.571 121.223 0.022 0.000 2.359 130 L HA 0.493 4.832 4.340 -0.001 0.000 0.256 130 L C 0.244 177.126 176.870 0.019 0.000 1.026 130 L CA -0.959 53.904 54.840 0.037 0.000 0.828 130 L CB 2.023 44.105 42.059 0.038 0.000 1.406 130 L HN 0.517 nan 8.230 nan 0.000 0.413 131 S N -0.801 114.914 115.700 0.026 0.000 2.576 131 S HA 0.025 4.494 4.470 -0.001 0.000 0.272 131 S C 1.151 175.751 174.600 0.001 0.000 1.352 131 S CA -0.031 58.178 58.200 0.015 0.000 1.021 131 S CB 1.215 64.428 63.200 0.022 0.000 0.887 131 S HN 0.747 nan 8.310 nan 0.000 0.542 132 S N 0.904 116.606 115.700 0.003 0.000 2.399 132 S HA -0.171 4.298 4.470 -0.001 0.000 0.231 132 S C 1.045 175.641 174.600 -0.006 0.000 1.022 132 S CA 1.285 59.485 58.200 0.000 0.000 0.983 132 S CB -0.805 62.398 63.200 0.004 0.000 0.803 132 S HN 0.773 nan 8.310 nan 0.000 0.480 133 D N 1.929 122.325 120.400 -0.008 0.000 2.097 133 D HA 0.018 4.658 4.640 -0.001 0.000 0.195 133 D C 1.854 178.126 176.300 -0.047 0.000 0.989 133 D CA 1.121 55.111 54.000 -0.016 0.000 0.827 133 D CB -0.428 40.369 40.800 -0.006 0.000 0.966 133 D HN 0.460 nan 8.370 nan 0.000 0.456 134 I N 0.658 121.187 120.570 -0.068 0.000 2.315 134 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 134 I C 2.170 178.217 176.117 -0.116 0.000 1.117 134 I CA 1.016 62.216 61.300 -0.167 0.000 1.404 134 I CB -0.072 37.818 38.000 -0.183 0.000 1.071 134 I HN -0.056 nan 8.210 nan 0.000 0.419 135 K N 0.319 120.692 120.400 -0.046 0.000 2.097 135 K HA -0.243 4.076 4.320 -0.001 0.000 0.206 135 K C 2.030 178.665 176.600 0.059 0.000 1.049 135 K CA 1.453 57.748 56.287 0.013 0.000 0.933 135 K CB -0.131 32.376 32.500 0.010 0.000 0.717 135 K HN 0.150 nan 8.250 nan 0.000 0.442 136 E N 1.492 121.700 120.200 0.013 0.000 2.072 136 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 136 E C 1.785 178.383 176.600 -0.004 0.000 0.985 136 E CA 1.335 57.739 56.400 0.007 0.000 0.801 136 E CB 0.078 29.774 29.700 -0.005 0.000 0.750 136 E HN 0.144 nan 8.360 nan 0.000 0.452 137 R N -0.848 119.634 120.500 -0.030 0.000 2.096 137 R HA -0.123 4.217 4.340 -0.001 0.000 0.235 137 R C 2.247 178.543 176.300 -0.007 0.000 1.127 137 R CA 1.333 57.404 56.100 -0.049 0.000 0.968 137 R CB -0.515 29.708 30.300 -0.128 0.000 0.861 137 R HN 0.251 nan 8.270 nan 0.000 0.440 138 F N 1.404 121.273 119.950 -0.136 0.000 2.146 138 F HA -0.093 4.434 4.527 -0.000 0.000 0.298 138 F C 2.257 178.026 175.800 -0.051 0.000 1.096 138 F CA 1.157 59.098 58.000 -0.098 0.000 1.275 138 F CB -0.365 38.568 39.000 -0.111 0.000 1.008 138 F HN -0.037 nan 8.300 nan 0.000 0.480 139 A N -0.018 122.758 122.820 -0.073 0.000 1.933 139 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 139 A C 2.135 179.625 177.584 -0.157 0.000 1.175 139 A CA 1.569 53.518 52.037 -0.147 0.000 0.628 139 A CB -0.661 18.319 19.000 -0.033 0.000 0.814 139 A HN 0.482 nan 8.150 nan 0.000 0.444 140 Q N -0.940 118.798 119.800 -0.103 0.000 2.119 140 Q HA -0.135 4.205 4.340 -0.001 0.000 0.201 140 Q C 2.099 178.044 176.000 -0.093 0.000 0.972 140 Q CA 1.376 57.131 55.803 -0.080 0.000 0.847 140 Q CB -0.606 28.103 28.738 -0.048 0.000 0.903 140 Q HN 0.615 nan 8.270 nan 0.000 0.433 141 L N 0.241 121.390 121.223 -0.124 0.000 2.056 141 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 141 L C 2.279 179.104 176.870 -0.074 0.000 1.078 141 L CA 1.493 56.289 54.840 -0.075 0.000 0.749 141 L CB -0.615 41.403 42.059 -0.067 0.000 0.901 141 L HN 0.155 nan 8.230 nan 0.000 0.433 142 C N -0.227 118.891 119.300 -0.303 0.000 2.413 142 C HA -0.196 4.264 4.460 -0.001 0.000 0.276 142 C C 2.704 177.651 174.990 -0.072 0.000 1.248 142 C CA 1.185 60.060 59.018 -0.237 0.000 1.742 142 C CB -0.988 26.521 27.740 -0.385 0.000 2.017 142 C HN 0.692 nan 8.230 nan 0.000 0.481 143 E N 1.020 121.167 120.200 -0.089 0.000 2.085 143 E HA -0.254 4.096 4.350 -0.001 0.000 0.194 143 E C 1.828 178.396 176.600 -0.053 0.000 0.994 143 E CA 1.404 57.769 56.400 -0.058 0.000 0.801 143 E CB -0.193 29.471 29.700 -0.060 0.000 0.743 143 E HN 0.656 nan 8.360 nan 0.000 0.453 144 E N -0.778 119.383 120.200 -0.065 0.000 2.333 144 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 144 E C 1.124 177.556 176.600 -0.280 0.000 1.007 144 E CA 0.605 56.912 56.400 -0.154 0.000 0.845 144 E CB 0.029 29.623 29.700 -0.176 0.000 0.766 144 E HN 0.445 nan 8.360 nan 0.000 0.507 145 H N -1.145 117.873 119.070 -0.086 0.000 2.592 145 H HA 0.188 4.744 4.556 -0.000 0.000 0.279 145 H C 0.912 176.222 175.328 -0.030 0.000 1.089 145 H CA 0.517 56.526 56.048 -0.065 0.000 1.150 145 H CB 1.171 30.899 29.762 -0.057 0.000 1.575 145 H HN 0.258 nan 8.280 nan 0.000 0.547 146 G N 1.841 110.659 108.800 0.029 0.000 2.176 146 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 146 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 146 G C 0.085 174.999 174.900 0.024 0.000 1.024 146 G CA 0.030 45.139 45.100 0.016 0.000 0.755 146 G HN 0.354 nan 8.290 nan 0.000 0.507 147 I N 0.784 121.365 120.570 0.019 0.000 2.330 147 I HA 0.374 4.544 4.170 -0.001 0.000 0.289 147 I C 0.990 177.093 176.117 -0.024 0.000 1.001 147 I CA -0.912 60.389 61.300 0.001 0.000 1.193 147 I CB 1.194 39.190 38.000 -0.007 0.000 1.345 147 I HN -0.026 nan 8.210 nan 0.000 0.461 148 L N 6.448 127.661 121.223 -0.016 0.000 2.439 148 L HA 0.231 4.570 4.340 -0.001 0.000 0.269 148 L C 1.681 178.537 176.870 -0.022 0.000 1.179 148 L CA -0.090 54.738 54.840 -0.019 0.000 0.828 148 L CB 0.460 42.512 42.059 -0.012 0.000 1.106 148 L HN 0.618 nan 8.230 nan 0.000 0.467 149 R N 1.046 121.532 120.500 -0.022 0.000 2.139 149 R HA -0.206 4.133 4.340 -0.001 0.000 0.243 149 R C 1.802 178.101 176.300 -0.002 0.000 1.145 149 R CA 1.846 57.937 56.100 -0.014 0.000 0.976 149 R CB -0.170 30.124 30.300 -0.011 0.000 0.866 149 R HN 0.737 nan 8.270 nan 0.000 0.449 150 E N 0.075 120.273 120.200 -0.004 0.000 2.409 150 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 150 E C 0.504 177.104 176.600 -0.000 0.000 1.024 150 E CA 1.104 57.503 56.400 -0.001 0.000 0.861 150 E CB -0.178 29.521 29.700 -0.003 0.000 0.788 150 E HN 0.474 nan 8.360 nan 0.000 0.521 151 N N 0.439 119.138 118.700 -0.002 0.000 2.235 151 N HA 0.232 4.972 4.740 -0.001 0.000 0.209 151 N C -0.578 174.939 175.510 0.012 0.000 1.122 151 N CA -0.260 52.789 53.050 -0.002 0.000 0.845 151 N CB 0.543 39.026 38.487 -0.007 0.000 1.004 151 N HN 0.122 nan 8.380 nan 0.000 0.499 152 I N 1.843 122.427 120.570 0.022 0.000 2.339 152 I HA 0.339 4.509 4.170 -0.001 0.000 0.290 152 I C -0.567 175.583 176.117 0.055 0.000 0.994 152 I CA -0.546 60.790 61.300 0.059 0.000 1.191 152 I CB 1.515 39.556 38.000 0.069 0.000 1.343 152 I HN -0.137 nan 8.210 nan 0.000 0.458 153 I N 5.113 125.715 120.570 0.054 0.000 2.382 153 I HA 0.209 4.379 4.170 -0.001 0.000 0.285 153 I C -0.326 175.807 176.117 0.027 0.000 1.007 153 I CA -0.604 60.716 61.300 0.034 0.000 1.142 153 I CB 1.507 39.519 38.000 0.021 0.000 1.289 153 I HN 0.499 nan 8.210 nan 0.000 0.453 154 D N 7.161 127.579 120.400 0.030 0.000 2.343 154 D HA 0.177 4.817 4.640 -0.001 0.000 0.255 154 D C 0.301 176.625 176.300 0.040 0.000 1.187 154 D CA 0.207 54.219 54.000 0.020 0.000 0.875 154 D CB 1.319 42.133 40.800 0.023 0.000 1.136 154 D HN 0.490 nan 8.370 nan 0.000 0.469 155 L N 2.984 124.236 121.223 0.048 0.000 2.769 155 L HA 0.022 4.361 4.340 -0.001 0.000 0.240 155 L C 2.121 179.094 176.870 0.172 0.000 1.163 155 L CA -0.123 54.800 54.840 0.138 0.000 0.962 155 L CB 0.132 42.292 42.059 0.168 0.000 1.258 155 L HN 0.334 nan 8.230 nan 0.000 0.513 156 S N -1.182 114.574 115.700 0.093 0.000 2.447 156 S HA -0.095 4.375 4.470 -0.001 0.000 0.233 156 S C 1.507 176.142 174.600 0.059 0.000 1.006 156 S CA 0.871 59.116 58.200 0.075 0.000 0.957 156 S CB -0.163 63.057 63.200 0.034 0.000 0.773 156 S HN 0.408 nan 8.310 nan 0.000 0.507 157 N N 1.364 120.099 118.700 0.058 0.000 2.235 157 N HA 0.479 5.219 4.740 -0.001 0.000 0.209 157 N C -0.041 175.495 175.510 0.043 0.000 1.122 157 N CA 0.335 53.408 53.050 0.038 0.000 0.845 157 N CB 0.863 39.367 38.487 0.029 0.000 1.004 157 N HN 0.601 nan 8.380 nan 0.000 0.499 158 A N 0.000 122.866 122.820 0.077 0.000 2.254 158 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 158 A CA 0.000 52.080 52.037 0.072 0.000 0.836 158 A CB 0.000 19.108 19.000 0.180 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486