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 1fa6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLLHTMLRV GDLQRSIDFY TKVLGMKLLR TSENPEYKYS LAFVGYGPET DATA SEQUENCE EEAVIELTYN WGVDKYELGT AYGHIALSVD NAAEACEKIR QNGGNVTREA DATA SEQUENCE GPVKGGTTVI AFVEDPDGYK IELIEEXXXX XXXGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 R N 0.435 120.928 120.500 -0.012 0.000 2.733 2 R HA 0.738 5.079 4.340 0.001 0.000 0.272 2 R C -1.992 174.296 176.300 -0.019 0.000 1.029 2 R CA -1.097 54.997 56.100 -0.010 0.000 0.888 2 R CB 1.581 31.880 30.300 -0.001 0.000 1.251 2 R HN 0.680 nan 8.270 nan 0.000 0.464 3 L N 2.492 123.706 121.223 -0.015 0.000 2.361 3 L HA 0.203 4.544 4.340 0.001 0.000 0.278 3 L C 0.541 177.398 176.870 -0.021 0.000 1.113 3 L CA -0.273 54.551 54.840 -0.027 0.000 0.849 3 L CB 0.655 42.708 42.059 -0.010 0.000 1.155 3 L HN 0.663 nan 8.230 nan 0.000 0.452 4 L N 4.788 125.971 121.223 -0.065 0.000 2.130 4 L HA 0.147 4.488 4.340 0.001 0.000 0.200 4 L C 0.583 177.500 176.870 0.078 0.000 1.075 4 L CA 0.221 55.050 54.840 -0.018 0.000 0.768 4 L CB -0.208 41.816 42.059 -0.057 0.000 0.933 4 L HN 0.717 nan 8.230 nan 0.000 0.451 5 H N -3.098 115.993 119.070 0.035 0.000 2.932 5 H HA 0.349 4.905 4.556 0.000 0.000 0.307 5 H C -1.473 173.844 175.328 -0.018 0.000 1.391 5 H CA -0.840 55.225 56.048 0.029 0.000 1.130 5 H CB 1.432 31.248 29.762 0.091 0.000 1.836 5 H HN -0.276 nan 8.280 nan 0.000 0.522 6 T N 2.564 117.201 114.554 0.139 0.000 2.841 6 T HA 0.274 4.625 4.350 0.001 0.000 0.285 6 T C -0.062 174.613 174.700 -0.041 0.000 0.991 6 T CA -0.740 61.369 62.100 0.015 0.000 0.966 6 T CB 1.250 70.106 68.868 -0.020 0.000 0.962 6 T HN 0.450 nan 8.240 nan 0.000 0.438 7 M N 5.009 124.564 119.600 -0.075 0.000 2.209 7 M HA 0.555 5.035 4.480 0.001 0.000 0.355 7 M C -1.801 174.297 176.300 -0.337 0.000 1.171 7 M CA -0.798 54.378 55.300 -0.207 0.000 1.069 7 M CB 0.275 32.779 32.600 -0.161 0.000 1.622 7 M HN 0.599 nan 8.290 nan 0.000 0.459 8 L N 5.025 126.000 121.223 -0.413 0.000 2.408 8 L HA 0.565 4.905 4.340 0.001 0.000 0.268 8 L C -0.244 176.433 176.870 -0.323 0.000 0.986 8 L CA -0.867 53.672 54.840 -0.502 0.000 0.820 8 L CB 2.268 43.770 42.059 -0.929 0.000 1.303 8 L HN 0.674 nan 8.230 nan 0.000 0.411 9 R N 1.972 122.302 120.500 -0.284 0.000 2.340 9 R HA 0.502 4.842 4.340 0.001 0.000 0.300 9 R C -0.482 175.760 176.300 -0.096 0.000 1.069 9 R CA -0.491 55.384 56.100 -0.375 0.000 0.984 9 R CB 1.450 31.131 30.300 -1.032 0.000 1.003 9 R HN 0.495 nan 8.270 nan 0.000 0.459 10 V N -0.567 119.423 119.914 0.127 0.000 2.815 10 V HA 0.606 4.726 4.120 0.001 0.000 0.314 10 V C 0.872 177.245 176.094 0.465 0.000 1.064 10 V CA -0.569 61.912 62.300 0.302 0.000 0.952 10 V CB 1.789 33.751 31.823 0.233 0.000 1.020 10 V HN 0.827 nan 8.190 nan 0.000 0.439 11 G N 0.658 109.679 108.800 0.369 0.000 2.551 11 G HA2 0.106 4.066 3.960 0.001 0.000 0.216 11 G HA3 0.106 4.066 3.960 0.001 0.000 0.216 11 G C 0.207 175.273 174.900 0.276 0.000 1.137 11 G CA 0.934 46.240 45.100 0.343 0.000 0.798 11 G HN 0.874 nan 8.290 nan 0.000 0.536 12 D N -0.539 119.944 120.400 0.138 0.000 2.478 12 D HA 0.154 4.795 4.640 0.001 0.000 0.240 12 D C 0.960 177.210 176.300 -0.082 0.000 1.364 12 D CA -0.719 53.236 54.000 -0.076 0.000 0.987 12 D CB 1.452 42.232 40.800 -0.034 0.000 1.328 12 D HN -0.138 nan 8.370 nan 0.000 0.584 13 L N 3.990 125.057 121.223 -0.261 0.000 1.971 13 L HA -0.179 4.161 4.340 0.001 0.000 0.215 13 L C 2.217 179.071 176.870 -0.027 0.000 1.072 13 L CA 2.226 57.008 54.840 -0.095 0.000 0.758 13 L CB -0.694 41.303 42.059 -0.102 0.000 0.889 13 L HN 0.548 nan 8.230 nan 0.000 0.433 14 Q N -0.617 119.146 119.800 -0.062 0.000 2.170 14 Q HA -0.234 4.106 4.340 0.001 0.000 0.203 14 Q C 2.412 178.432 176.000 0.033 0.000 0.976 14 Q CA 1.832 57.631 55.803 -0.007 0.000 0.858 14 Q CB -0.274 28.449 28.738 -0.024 0.000 0.907 14 Q HN 0.468 nan 8.270 nan 0.000 0.433 15 R N -0.929 119.585 120.500 0.025 0.000 2.081 15 R HA -0.095 4.246 4.340 0.001 0.000 0.235 15 R C 2.017 178.391 176.300 0.123 0.000 1.131 15 R CA 1.784 57.920 56.100 0.059 0.000 0.960 15 R CB -0.219 30.102 30.300 0.034 0.000 0.856 15 R HN 0.235 nan 8.270 nan 0.000 0.436 16 S N 0.642 116.429 115.700 0.145 0.000 2.371 16 S HA -0.048 4.422 4.470 0.001 0.000 0.224 16 S C 1.923 176.725 174.600 0.337 0.000 1.029 16 S CA 1.136 59.499 58.200 0.272 0.000 0.978 16 S CB -0.161 63.202 63.200 0.271 0.000 0.833 16 S HN 0.283 nan 8.310 nan 0.000 0.466 17 I N 2.188 122.876 120.570 0.196 0.000 2.163 17 I HA -0.246 3.924 4.170 0.001 0.000 0.243 17 I C 2.103 178.321 176.117 0.168 0.000 1.085 17 I CA 1.312 62.712 61.300 0.167 0.000 1.347 17 I CB -0.535 37.519 38.000 0.090 0.000 1.044 17 I HN 0.181 nan 8.210 nan 0.000 0.408 18 D N 0.582 121.062 120.400 0.135 0.000 2.116 18 D HA -0.241 4.400 4.640 0.001 0.000 0.193 18 D C 1.931 178.293 176.300 0.104 0.000 0.998 18 D CA 1.444 55.505 54.000 0.102 0.000 0.836 18 D CB -0.467 40.384 40.800 0.085 0.000 0.951 18 D HN 0.268 nan 8.370 nan 0.000 0.449 19 F N 0.506 120.449 119.950 -0.011 0.000 2.051 19 F HA -0.265 4.262 4.527 0.001 0.000 0.296 19 F C 2.253 177.943 175.800 -0.183 0.000 1.122 19 F CA 1.487 59.413 58.000 -0.123 0.000 1.201 19 F CB -0.610 38.265 39.000 -0.209 0.000 0.978 19 F HN -0.052 nan 8.300 nan 0.000 0.472 20 Y N 0.432 120.816 120.300 0.140 0.000 2.224 20 Y HA -0.241 4.310 4.550 0.001 0.000 0.289 20 Y C 2.781 178.617 175.900 -0.106 0.000 1.146 20 Y CA 1.941 60.039 58.100 -0.003 0.000 1.182 20 Y CB -1.082 37.403 38.460 0.041 0.000 0.983 20 Y HN 0.249 nan 8.280 nan 0.000 0.524 21 T N -2.290 112.300 114.554 0.060 0.000 2.815 21 T HA -0.047 4.303 4.350 0.001 0.000 0.244 21 T C 1.752 176.431 174.700 -0.035 0.000 1.040 21 T CA 0.870 62.973 62.100 0.006 0.000 1.176 21 T CB -0.406 68.479 68.868 0.028 0.000 0.880 21 T HN 0.106 nan 8.240 nan 0.000 0.414 22 K N 0.824 121.202 120.400 -0.036 0.000 2.063 22 K HA -0.030 4.290 4.320 0.001 0.000 0.208 22 K C 2.405 178.941 176.600 -0.108 0.000 1.048 22 K CA 1.453 57.710 56.287 -0.051 0.000 0.928 22 K CB -0.495 31.989 32.500 -0.027 0.000 0.713 22 K HN 0.235 nan 8.250 nan 0.000 0.442 23 V N 1.193 120.972 119.914 -0.225 0.000 2.374 23 V HA -0.110 4.010 4.120 0.001 0.000 0.241 23 V C 2.054 177.957 176.094 -0.318 0.000 1.034 23 V CA 1.209 63.301 62.300 -0.346 0.000 1.037 23 V CB -0.291 31.133 31.823 -0.665 0.000 0.682 23 V HN 0.215 nan 8.190 nan 0.000 0.463 24 L N 0.515 121.519 121.223 -0.365 0.000 2.492 24 L HA 0.271 4.612 4.340 0.001 0.000 0.223 24 L C 1.782 178.695 176.870 0.072 0.000 1.132 24 L CA 0.986 55.737 54.840 -0.148 0.000 0.850 24 L CB -0.457 41.526 42.059 -0.126 0.000 0.966 24 L HN 0.628 nan 8.230 nan 0.000 0.454 25 G N -0.237 108.578 108.800 0.026 0.000 2.141 25 G HA2 -0.278 3.682 3.960 0.001 0.000 0.242 25 G HA3 -0.278 3.682 3.960 0.001 0.000 0.242 25 G C 0.325 175.296 174.900 0.119 0.000 0.982 25 G CA 0.033 45.206 45.100 0.122 0.000 0.662 25 G HN 0.193 nan 8.290 nan 0.000 0.527 26 M N -0.366 119.174 119.600 -0.100 0.000 2.114 26 M HA 0.488 4.968 4.480 0.001 0.000 0.293 26 M C 0.552 176.803 176.300 -0.082 0.000 1.201 26 M CA 0.048 55.174 55.300 -0.290 0.000 1.107 26 M CB 0.507 32.867 32.600 -0.400 0.000 1.405 26 M HN -0.105 nan 8.290 nan 0.000 0.486 27 K N 1.539 121.897 120.400 -0.070 0.000 2.259 27 K HA 0.462 4.783 4.320 0.001 0.000 0.249 27 K C -1.315 175.283 176.600 -0.004 0.000 0.942 27 K CA -0.922 55.358 56.287 -0.011 0.000 0.816 27 K CB 1.805 34.312 32.500 0.012 0.000 1.155 27 K HN 0.466 nan 8.250 nan 0.000 0.428 28 L N 3.818 125.052 121.223 0.018 0.000 2.369 28 L HA 0.126 4.466 4.340 0.001 0.000 0.279 28 L C 0.584 177.477 176.870 0.039 0.000 1.108 28 L CA 0.467 55.328 54.840 0.034 0.000 0.852 28 L CB -0.081 42.002 42.059 0.041 0.000 1.169 28 L HN 0.667 nan 8.230 nan 0.000 0.452 29 L N 4.949 126.205 121.223 0.055 0.000 2.202 29 L HA 0.252 4.592 4.340 0.001 0.000 0.205 29 L C 0.790 177.682 176.870 0.037 0.000 1.083 29 L CA 0.335 55.199 54.840 0.041 0.000 0.790 29 L CB -0.329 41.751 42.059 0.034 0.000 0.942 29 L HN 0.793 nan 8.230 nan 0.000 0.452 30 R N -0.908 119.647 120.500 0.092 0.000 2.753 30 R HA 0.451 4.791 4.340 0.001 0.000 0.272 30 R C -1.219 175.197 176.300 0.194 0.000 1.034 30 R CA -0.451 55.701 56.100 0.087 0.000 0.869 30 R CB 0.948 31.239 30.300 -0.016 0.000 1.264 30 R HN -0.095 nan 8.270 nan 0.000 0.481 31 T N -1.145 113.500 114.554 0.151 0.000 2.887 31 T HA 0.865 5.216 4.350 0.001 0.000 0.292 31 T C -0.509 174.290 174.700 0.165 0.000 1.087 31 T CA -0.171 62.036 62.100 0.177 0.000 1.009 31 T CB 1.794 70.737 68.868 0.125 0.000 1.203 31 T HN 1.274 nan 8.240 nan 0.000 0.518 32 S N -0.324 115.485 115.700 0.181 0.000 2.595 32 S HA 0.707 5.177 4.470 0.001 0.000 0.270 32 S C -1.937 172.758 174.600 0.159 0.000 1.145 32 S CA -1.027 57.267 58.200 0.157 0.000 0.825 32 S CB 1.523 64.826 63.200 0.172 0.000 1.107 32 S HN 1.331 nan 8.310 nan 0.000 0.461 33 E N 0.665 120.929 120.200 0.107 0.000 2.356 33 E HA 0.693 5.043 4.350 0.001 0.000 0.275 33 E C -1.519 175.037 176.600 -0.072 0.000 0.904 33 E CA -0.784 55.681 56.400 0.109 0.000 0.757 33 E CB 1.438 31.311 29.700 0.288 0.000 1.232 33 E HN 0.545 nan 8.360 nan 0.000 0.442 34 N N 2.585 121.064 118.700 -0.368 0.000 2.549 34 N HA 0.285 5.025 4.740 0.001 0.000 0.281 34 N C -2.242 172.949 175.510 -0.530 0.000 1.084 34 N CA -2.178 50.589 53.050 -0.472 0.000 0.862 34 N CB 1.901 39.934 38.487 -0.757 0.000 1.333 34 N HN 0.292 nan 8.380 nan 0.000 0.523 35 P HA -0.057 nan 4.420 nan 0.000 0.219 35 P C 0.972 178.132 177.300 -0.234 0.000 1.150 35 P CA 0.918 63.977 63.100 -0.069 0.000 0.814 35 P CB 0.724 32.483 31.700 0.098 0.000 0.787 36 E N -0.410 119.598 120.200 -0.320 0.000 2.047 36 E HA -0.178 4.172 4.350 0.001 0.000 0.191 36 E C 1.136 177.375 176.600 -0.602 0.000 0.987 36 E CA 1.075 57.175 56.400 -0.498 0.000 0.799 36 E CB -0.369 28.894 29.700 -0.729 0.000 0.752 36 E HN 0.276 nan 8.360 nan 0.000 0.449 37 Y N 0.156 120.341 120.300 -0.192 0.000 2.457 37 Y HA 0.248 4.798 4.550 -0.000 0.000 0.263 37 Y C -0.137 175.596 175.900 -0.279 0.000 1.164 37 Y CA -0.110 57.923 58.100 -0.112 0.000 1.274 37 Y CB 0.415 38.959 38.460 0.141 0.000 1.097 37 Y HN -0.146 nan 8.280 nan 0.000 0.523 38 K N 0.575 120.596 120.400 -0.633 0.000 3.653 38 K HA -0.252 4.068 4.320 0.001 0.000 0.275 38 K C -1.316 174.350 176.600 -1.558 0.000 0.962 38 K CA 0.662 56.146 56.287 -1.338 0.000 0.773 38 K CB -2.542 29.653 32.500 -0.509 0.000 1.463 38 K HN 0.627 nan 8.250 nan 0.000 0.450 39 Y N -3.471 115.923 120.300 -1.509 0.000 2.638 39 Y HA 0.715 5.265 4.550 0.000 0.000 0.335 39 Y C -0.727 175.061 175.900 -0.187 0.000 1.155 39 Y CA -1.257 56.353 58.100 -0.817 0.000 1.046 39 Y CB 1.531 39.781 38.460 -0.351 0.000 1.303 39 Y HN -0.040 nan 8.280 nan 0.000 0.460 40 S N 1.989 117.941 115.700 0.419 0.000 2.536 40 S HA 0.792 5.262 4.470 0.001 0.000 0.287 40 S C -1.185 173.657 174.600 0.403 0.000 1.101 40 S CA -0.849 57.632 58.200 0.467 0.000 0.950 40 S CB 1.454 65.002 63.200 0.580 0.000 1.056 40 S HN 0.646 nan 8.310 nan 0.000 0.481 41 L N 1.530 122.930 121.223 0.294 0.000 2.341 41 L HA 0.950 5.291 4.340 0.001 0.000 0.267 41 L C -0.409 176.514 176.870 0.089 0.000 1.009 41 L CA -1.003 53.915 54.840 0.130 0.000 0.819 41 L CB 1.857 43.974 42.059 0.097 0.000 1.323 41 L HN 0.754 nan 8.230 nan 0.000 0.425 42 A N 1.658 124.437 122.820 -0.069 0.000 2.402 42 A HA 0.754 5.075 4.320 0.001 0.000 0.291 42 A C -1.455 176.030 177.584 -0.165 0.000 1.051 42 A CA -0.312 51.718 52.037 -0.012 0.000 0.716 42 A CB 0.715 19.725 19.000 0.017 0.000 1.223 42 A HN 0.434 nan 8.150 nan 0.000 0.425 43 F N 2.277 122.185 119.950 -0.069 0.000 2.404 43 F HA 0.526 5.053 4.527 0.000 0.000 0.354 43 F C 0.538 176.281 175.800 -0.095 0.000 1.122 43 F CA -0.481 57.452 58.000 -0.112 0.000 1.080 43 F CB 2.050 40.980 39.000 -0.116 0.000 1.131 43 F HN 0.488 nan 8.300 nan 0.000 0.471 44 V N 0.800 120.715 119.914 0.001 0.000 2.680 44 V HA 1.097 5.218 4.120 0.001 0.000 0.309 44 V C -0.304 175.734 176.094 -0.092 0.000 1.052 44 V CA -0.558 61.712 62.300 -0.051 0.000 0.908 44 V CB 1.261 33.028 31.823 -0.093 0.000 1.001 44 V HN 0.959 nan 8.190 nan 0.000 0.431 45 G N 1.716 110.441 108.800 -0.126 0.000 2.495 45 G HA2 0.424 4.384 3.960 0.001 0.000 0.294 45 G HA3 0.424 4.384 3.960 0.001 0.000 0.294 45 G C -1.207 173.565 174.900 -0.214 0.000 1.397 45 G CA -0.470 44.528 45.100 -0.170 0.000 0.790 45 G HN 0.657 nan 8.290 nan 0.000 0.486 46 Y N 0.087 120.416 120.300 0.048 0.000 2.466 46 Y HA 0.441 4.991 4.550 0.001 0.000 0.272 46 Y C 1.618 177.536 175.900 0.029 0.000 1.169 46 Y CA 0.672 58.794 58.100 0.036 0.000 1.285 46 Y CB 0.996 39.476 38.460 0.033 0.000 1.078 46 Y HN 0.784 nan 8.280 nan 0.000 0.523 47 G N -0.515 108.367 108.800 0.138 0.000 2.623 47 G HA2 0.406 4.367 3.960 0.001 0.000 0.290 47 G HA3 0.406 4.367 3.960 0.001 0.000 0.290 47 G C -3.171 171.763 174.900 0.055 0.000 1.437 47 G CA -1.459 43.696 45.100 0.090 0.000 0.798 47 G HN -0.373 nan 8.290 nan 0.000 0.488 48 P HA 0.188 nan 4.420 nan 0.000 0.270 48 P C 0.571 177.881 177.300 0.017 0.000 1.223 48 P CA -0.053 63.057 63.100 0.016 0.000 0.785 48 P CB 1.124 32.828 31.700 0.006 0.000 0.923 49 E N 0.097 120.294 120.200 -0.005 0.000 2.267 49 E HA -0.159 4.191 4.350 0.001 0.000 0.197 49 E C 1.418 178.022 176.600 0.006 0.000 0.998 49 E CA 1.803 58.203 56.400 -0.001 0.000 0.830 49 E CB -0.441 29.223 29.700 -0.061 0.000 0.751 49 E HN 0.636 nan 8.360 nan 0.000 0.491 50 T N -2.031 112.521 114.554 -0.003 0.000 3.067 50 T HA 0.009 4.359 4.350 0.001 0.000 0.261 50 T C 1.493 176.199 174.700 0.010 0.000 1.110 50 T CA 0.581 62.681 62.100 -0.000 0.000 1.113 50 T CB 0.117 68.982 68.868 -0.006 0.000 0.917 50 T HN 0.127 nan 8.240 nan 0.000 0.499 51 E N 0.016 120.227 120.200 0.018 0.000 2.364 51 E HA 0.185 4.536 4.350 0.001 0.000 0.203 51 E C 0.374 176.995 176.600 0.035 0.000 0.888 51 E CA 0.203 56.618 56.400 0.025 0.000 0.989 51 E CB 0.552 30.268 29.700 0.027 0.000 0.985 51 E HN 0.409 nan 8.360 nan 0.000 0.499 52 E N -0.083 120.145 120.200 0.046 0.000 2.450 52 E HA 0.565 4.916 4.350 0.001 0.000 0.272 52 E C -1.105 175.537 176.600 0.068 0.000 0.967 52 E CA -0.886 55.551 56.400 0.062 0.000 0.818 52 E CB 1.566 31.318 29.700 0.087 0.000 1.401 52 E HN 0.036 nan 8.360 nan 0.000 0.450 53 A N 0.734 123.601 122.820 0.077 0.000 2.309 53 A HA 0.589 4.909 4.320 0.001 0.000 0.298 53 A C 0.274 177.919 177.584 0.102 0.000 1.165 53 A CA -0.382 51.707 52.037 0.086 0.000 0.821 53 A CB 0.264 19.306 19.000 0.069 0.000 1.102 53 A HN 0.372 nan 8.150 nan 0.000 0.500 54 V N 0.674 120.665 119.914 0.129 0.000 3.221 54 V HA 0.787 4.907 4.120 0.001 0.000 0.305 54 V C -0.328 175.809 176.094 0.070 0.000 1.263 54 V CA -1.013 61.344 62.300 0.095 0.000 1.048 54 V CB 1.284 33.175 31.823 0.113 0.000 1.203 54 V HN 0.686 nan 8.190 nan 0.000 0.476 55 I N 0.863 121.408 120.570 -0.042 0.000 2.433 55 I HA 0.500 4.670 4.170 0.001 0.000 0.292 55 I C -0.415 175.515 176.117 -0.313 0.000 1.001 55 I CA -0.236 60.956 61.300 -0.180 0.000 1.119 55 I CB 1.842 39.631 38.000 -0.353 0.000 1.289 55 I HN 0.851 nan 8.210 nan 0.000 0.438 56 E N 7.569 127.509 120.200 -0.433 0.000 2.055 56 E HA 0.383 4.733 4.350 0.001 0.000 0.274 56 E C -1.334 174.923 176.600 -0.572 0.000 0.949 56 E CA -0.611 55.306 56.400 -0.805 0.000 0.775 56 E CB 0.852 29.954 29.700 -0.997 0.000 1.097 56 E HN 0.521 nan 8.360 nan 0.000 0.404 57 L N 4.351 125.273 121.223 -0.502 0.000 2.278 57 L HA 0.297 4.637 4.340 0.001 0.000 0.287 57 L C -0.032 176.709 176.870 -0.215 0.000 1.072 57 L CA -0.339 54.320 54.840 -0.301 0.000 0.819 57 L CB 1.218 43.164 42.059 -0.188 0.000 1.176 57 L HN 0.457 nan 8.230 nan 0.000 0.435 58 T N 2.346 116.803 114.554 -0.161 0.000 2.770 58 T HA 0.306 4.656 4.350 0.001 0.000 0.283 58 T C -0.965 173.798 174.700 0.106 0.000 0.988 58 T CA -0.310 61.743 62.100 -0.079 0.000 0.957 58 T CB 0.795 69.533 68.868 -0.217 0.000 0.930 58 T HN 0.285 nan 8.240 nan 0.000 0.443 59 Y N 4.239 124.602 120.300 0.104 0.000 2.345 59 Y HA 0.400 4.951 4.550 0.001 0.000 0.331 59 Y C -0.332 175.729 175.900 0.268 0.000 0.959 59 Y CA -1.292 56.933 58.100 0.208 0.000 1.204 59 Y CB 0.650 39.249 38.460 0.231 0.000 1.135 59 Y HN 0.481 nan 8.280 nan 0.000 0.477 60 N N 6.213 124.734 118.700 -0.297 0.000 2.444 60 N HA 0.028 4.769 4.740 0.001 0.000 0.271 60 N C -0.854 174.275 175.510 -0.635 0.000 1.069 60 N CA -0.238 52.626 53.050 -0.310 0.000 0.965 60 N CB 0.671 39.121 38.487 -0.060 0.000 1.092 60 N HN 0.568 nan 8.380 nan 0.000 0.476 61 W N 1.040 122.026 121.300 -0.522 0.000 2.385 61 W HA 0.090 4.751 4.660 0.002 0.000 0.336 61 W C 1.506 177.888 176.519 -0.229 0.000 1.351 61 W CA -0.176 56.939 57.345 -0.383 0.000 1.295 61 W CB -0.935 28.475 29.460 -0.083 0.000 1.239 61 W HN 0.815 nan 8.180 nan 0.000 0.565 62 G N 1.068 109.945 108.800 0.127 0.000 2.168 62 G HA2 -0.244 3.717 3.960 0.001 0.000 0.263 62 G HA3 -0.244 3.717 3.960 0.001 0.000 0.263 62 G C -0.365 174.561 174.900 0.043 0.000 0.977 62 G CA 0.112 45.282 45.100 0.117 0.000 0.659 62 G HN 0.463 nan 8.290 nan 0.000 0.533 63 V N 1.824 121.722 119.914 -0.028 0.000 2.334 63 V HA 0.494 4.615 4.120 0.001 0.000 0.281 63 V C 0.449 176.547 176.094 0.007 0.000 1.016 63 V CA 0.100 62.342 62.300 -0.097 0.000 0.832 63 V CB 1.661 33.365 31.823 -0.198 0.000 0.999 63 V HN 0.417 nan 8.190 nan 0.000 0.439 64 D N 2.471 122.858 120.400 -0.023 0.000 2.431 64 D HA 0.215 4.856 4.640 0.001 0.000 0.213 64 D C 0.168 176.450 176.300 -0.029 0.000 1.130 64 D CA -0.279 53.760 54.000 0.066 0.000 0.834 64 D CB 0.758 41.614 40.800 0.093 0.000 0.985 64 D HN 0.365 nan 8.370 nan 0.000 0.504 65 K N -0.372 119.883 120.400 -0.241 0.000 2.543 65 K HA 0.468 4.788 4.320 0.001 0.000 0.255 65 K C -2.127 174.197 176.600 -0.460 0.000 0.934 65 K CA -0.522 55.641 56.287 -0.206 0.000 0.810 65 K CB 1.427 33.863 32.500 -0.106 0.000 1.315 65 K HN -0.122 nan 8.250 nan 0.000 0.433 66 Y N 0.127 120.418 120.300 -0.015 0.000 2.693 66 Y HA 0.531 5.082 4.550 0.000 0.000 0.331 66 Y C -0.226 175.650 175.900 -0.040 0.000 1.092 66 Y CA -0.931 57.155 58.100 -0.023 0.000 1.131 66 Y CB 1.559 40.008 38.460 -0.019 0.000 1.318 66 Y HN 0.366 nan 8.280 nan 0.000 0.510 67 E N 1.397 121.687 120.200 0.151 0.000 2.081 67 E HA 0.166 4.516 4.350 0.001 0.000 0.276 67 E C 0.258 176.890 176.600 0.053 0.000 0.950 67 E CA -0.341 56.099 56.400 0.066 0.000 0.776 67 E CB 1.560 31.289 29.700 0.049 0.000 1.094 67 E HN 0.657 nan 8.360 nan 0.000 0.402 68 L N 4.279 125.508 121.223 0.010 0.000 2.079 68 L HA 0.002 4.342 4.340 0.001 0.000 0.210 68 L C 1.015 177.921 176.870 0.059 0.000 1.081 68 L CA 2.298 57.136 54.840 -0.003 0.000 0.752 68 L CB -0.794 41.234 42.059 -0.053 0.000 0.896 68 L HN 0.766 nan 8.230 nan 0.000 0.433 69 G N -1.813 107.015 108.800 0.047 0.000 2.750 69 G HA2 -0.318 3.642 3.960 0.001 0.000 0.228 69 G HA3 -0.318 3.642 3.960 0.001 0.000 0.228 69 G C 0.450 175.387 174.900 0.061 0.000 1.367 69 G CA 0.450 45.582 45.100 0.054 0.000 0.871 69 G HN 0.737 nan 8.290 nan 0.000 0.560 70 T N -3.310 111.277 114.554 0.054 0.000 3.040 70 T HA 0.664 5.014 4.350 0.001 0.000 0.266 70 T C 2.075 176.804 174.700 0.047 0.000 1.005 70 T CA 1.306 63.432 62.100 0.043 0.000 0.906 70 T CB 0.605 69.486 68.868 0.022 0.000 1.082 70 T HN 1.907 nan 8.240 nan 0.000 0.531 71 A N 1.204 124.067 122.820 0.072 0.000 1.843 71 A HA 0.252 4.572 4.320 0.001 0.000 0.213 71 A C 0.830 178.471 177.584 0.096 0.000 1.202 71 A CA 0.243 52.323 52.037 0.072 0.000 0.607 71 A CB -0.989 18.057 19.000 0.077 0.000 0.847 71 A HN 0.610 nan 8.150 nan 0.000 0.445 72 Y N 1.308 121.625 120.300 0.027 0.000 2.717 72 Y HA 0.335 4.886 4.550 0.001 0.000 0.330 72 Y C 1.269 177.198 175.900 0.049 0.000 1.217 72 Y CA -0.161 57.962 58.100 0.038 0.000 1.506 72 Y CB 0.458 38.967 38.460 0.083 0.000 1.268 72 Y HN 0.156 nan 8.280 nan 0.000 0.561 73 G N 4.494 112.864 108.800 -0.718 0.000 2.618 73 G HA2 0.162 4.123 3.960 0.001 0.000 0.222 73 G HA3 0.162 4.123 3.960 0.001 0.000 0.222 73 G C -0.195 174.270 174.900 -0.724 0.000 1.520 73 G CA 0.809 45.558 45.100 -0.585 0.000 0.930 73 G HN 0.885 nan 8.290 nan 0.000 0.547 74 H N -2.082 116.564 119.070 -0.706 0.000 2.849 74 H HA 0.444 5.000 4.556 0.001 0.000 0.271 74 H C -1.885 173.422 175.328 -0.035 0.000 1.461 74 H CA -0.960 54.917 56.048 -0.286 0.000 1.146 74 H CB 0.674 30.489 29.762 0.088 0.000 1.834 74 H HN 0.243 nan 8.280 nan 0.000 0.555 75 I N 1.040 121.825 120.570 0.357 0.000 2.465 75 I HA 0.538 4.708 4.170 0.001 0.000 0.291 75 I C -0.216 176.087 176.117 0.311 0.000 1.014 75 I CA -0.803 60.672 61.300 0.291 0.000 1.093 75 I CB 1.781 39.933 38.000 0.254 0.000 1.267 75 I HN 0.743 nan 8.210 nan 0.000 0.431 76 A N 7.899 130.872 122.820 0.254 0.000 2.292 76 A HA 0.866 5.186 4.320 0.001 0.000 0.319 76 A C -0.861 176.787 177.584 0.107 0.000 1.206 76 A CA -0.402 51.717 52.037 0.137 0.000 0.835 76 A CB 0.625 19.697 19.000 0.119 0.000 1.164 76 A HN 0.663 nan 8.150 nan 0.000 0.505 77 L N 2.025 123.290 121.223 0.071 0.000 2.381 77 L HA 0.546 4.887 4.340 0.001 0.000 0.268 77 L C 0.584 177.452 176.870 -0.003 0.000 0.997 77 L CA -0.790 54.103 54.840 0.088 0.000 0.818 77 L CB 2.294 44.462 42.059 0.181 0.000 1.310 77 L HN 0.808 nan 8.230 nan 0.000 0.416 78 S N 1.299 116.969 115.700 -0.050 0.000 2.601 78 S HA 0.712 5.182 4.470 0.001 0.000 0.271 78 S C -0.294 174.233 174.600 -0.121 0.000 1.305 78 S CA -0.608 57.538 58.200 -0.091 0.000 1.022 78 S CB 1.744 64.882 63.200 -0.103 0.000 0.940 78 S HN 0.607 nan 8.310 nan 0.000 0.525 79 V N -1.024 118.831 119.914 -0.098 0.000 2.971 79 V HA 0.512 4.632 4.120 0.001 0.000 0.309 79 V C -0.257 175.791 176.094 -0.077 0.000 1.130 79 V CA -0.877 61.368 62.300 -0.091 0.000 0.964 79 V CB 1.934 33.718 31.823 -0.064 0.000 1.029 79 V HN 0.834 nan 8.190 nan 0.000 0.427 80 D N 1.697 122.054 120.400 -0.072 0.000 2.194 80 D HA 0.005 4.646 4.640 0.001 0.000 0.204 80 D C 0.295 176.569 176.300 -0.043 0.000 0.964 80 D CA 1.444 55.411 54.000 -0.056 0.000 0.846 80 D CB 0.285 41.054 40.800 -0.052 0.000 0.962 80 D HN 0.657 nan 8.370 nan 0.000 0.490 81 N N -0.198 118.478 118.700 -0.041 0.000 2.653 81 N HA 0.222 4.963 4.740 0.001 0.000 0.261 81 N C 0.259 175.750 175.510 -0.032 0.000 1.216 81 N CA -0.206 52.825 53.050 -0.032 0.000 0.784 81 N CB 1.331 39.802 38.487 -0.026 0.000 1.327 81 N HN -0.163 nan 8.380 nan 0.000 0.539 82 A N 2.966 125.765 122.820 -0.034 0.000 1.892 82 A HA -0.111 4.209 4.320 0.001 0.000 0.218 82 A C 2.125 179.695 177.584 -0.023 0.000 1.188 82 A CA 2.276 54.293 52.037 -0.035 0.000 0.631 82 A CB -0.808 18.167 19.000 -0.042 0.000 0.822 82 A HN 0.702 nan 8.150 nan 0.000 0.447 83 A N -0.416 122.394 122.820 -0.017 0.000 1.883 83 A HA -0.232 4.088 4.320 0.001 0.000 0.217 83 A C 2.068 179.646 177.584 -0.009 0.000 1.186 83 A CA 2.033 54.065 52.037 -0.009 0.000 0.624 83 A CB -0.642 18.354 19.000 -0.007 0.000 0.822 83 A HN 0.731 nan 8.150 nan 0.000 0.444 84 E N -0.123 120.069 120.200 -0.014 0.000 2.077 84 E HA -0.132 4.218 4.350 0.001 0.000 0.193 84 E C 2.118 178.707 176.600 -0.018 0.000 0.989 84 E CA 1.201 57.592 56.400 -0.015 0.000 0.800 84 E CB -0.320 29.369 29.700 -0.018 0.000 0.746 84 E HN 0.518 nan 8.360 nan 0.000 0.452 85 A N 0.700 123.506 122.820 -0.023 0.000 1.883 85 A HA -0.230 4.090 4.320 0.001 0.000 0.217 85 A C 2.545 180.119 177.584 -0.017 0.000 1.186 85 A CA 1.565 53.584 52.037 -0.030 0.000 0.624 85 A CB -1.137 17.843 19.000 -0.033 0.000 0.822 85 A HN 0.567 nan 8.150 nan 0.000 0.444 86 C N -0.660 118.638 119.300 -0.004 0.000 2.398 86 C HA -0.107 4.354 4.460 0.001 0.000 0.276 86 C C 2.769 177.771 174.990 0.019 0.000 1.222 86 C CA 1.288 60.315 59.018 0.015 0.000 1.746 86 C CB -1.124 26.625 27.740 0.015 0.000 2.039 86 C HN 0.603 nan 8.230 nan 0.000 0.470 87 E N 0.750 120.956 120.200 0.009 0.000 2.077 87 E HA -0.190 4.160 4.350 0.001 0.000 0.193 87 E C 2.059 178.665 176.600 0.009 0.000 0.989 87 E CA 1.089 57.495 56.400 0.010 0.000 0.800 87 E CB -0.502 29.200 29.700 0.004 0.000 0.746 87 E HN 0.661 nan 8.360 nan 0.000 0.452 88 K N 0.593 120.989 120.400 -0.006 0.000 2.026 88 K HA -0.104 4.216 4.320 0.001 0.000 0.208 88 K C 2.265 178.860 176.600 -0.008 0.000 1.048 88 K CA 1.034 57.310 56.287 -0.019 0.000 0.929 88 K CB -0.179 32.294 32.500 -0.046 0.000 0.713 88 K HN -0.006 nan 8.250 nan 0.000 0.439 89 I N 1.646 122.217 120.570 0.003 0.000 2.142 89 I HA -0.318 3.852 4.170 0.001 0.000 0.240 89 I C 2.466 178.669 176.117 0.144 0.000 1.078 89 I CA 1.569 62.921 61.300 0.086 0.000 1.343 89 I CB -0.349 37.725 38.000 0.123 0.000 1.046 89 I HN 0.241 nan 8.210 nan 0.000 0.405 90 R N 1.121 121.675 120.500 0.090 0.000 2.152 90 R HA -0.185 4.155 4.340 0.001 0.000 0.232 90 R C 1.601 177.938 176.300 0.062 0.000 1.117 90 R CA 1.378 57.522 56.100 0.074 0.000 0.981 90 R CB -0.565 29.766 30.300 0.051 0.000 0.870 90 R HN 0.485 nan 8.270 nan 0.000 0.451 91 Q N 0.238 120.070 119.800 0.053 0.000 2.319 91 Q HA 0.111 4.451 4.340 0.001 0.000 0.202 91 Q C -0.262 175.769 176.000 0.051 0.000 0.896 91 Q CA 0.321 56.149 55.803 0.041 0.000 0.942 91 Q CB 0.568 29.321 28.738 0.025 0.000 1.083 91 Q HN 0.447 nan 8.270 nan 0.000 0.510 92 N N -0.523 118.227 118.700 0.083 0.000 2.679 92 N HA 0.250 4.991 4.740 0.001 0.000 0.302 92 N C -0.161 175.466 175.510 0.194 0.000 1.941 92 N CA 0.150 53.262 53.050 0.103 0.000 0.875 92 N CB 1.584 40.105 38.487 0.057 0.000 1.278 92 N HN 0.197 nan 8.380 nan 0.000 0.490 93 G N -0.965 107.916 108.800 0.134 0.000 2.176 93 G HA2 -0.214 3.747 3.960 0.001 0.000 0.253 93 G HA3 -0.214 3.747 3.960 0.001 0.000 0.253 93 G C 0.473 175.383 174.900 0.017 0.000 0.979 93 G CA -0.111 45.043 45.100 0.090 0.000 0.641 93 G HN 0.638 nan 8.290 nan 0.000 0.530 94 G N -0.612 108.267 108.800 0.131 0.000 2.753 94 G HA2 0.627 4.587 3.960 0.001 0.000 0.285 94 G HA3 0.627 4.587 3.960 0.001 0.000 0.285 94 G C -0.706 174.227 174.900 0.056 0.000 1.344 94 G CA -0.017 45.121 45.100 0.063 0.000 1.050 94 G HN 0.863 nan 8.290 nan 0.000 0.532 95 N N -1.669 117.064 118.700 0.055 0.000 2.324 95 N HA 0.392 5.133 4.740 0.001 0.000 0.285 95 N C -1.391 174.162 175.510 0.072 0.000 1.076 95 N CA -0.488 52.592 53.050 0.051 0.000 0.864 95 N CB 2.320 40.821 38.487 0.024 0.000 1.632 95 N HN 0.266 nan 8.380 nan 0.000 0.478 96 V N 2.881 122.835 119.914 0.066 0.000 2.364 96 V HA 0.268 4.389 4.120 0.001 0.000 0.272 96 V C 1.270 177.405 176.094 0.068 0.000 1.036 96 V CA -0.059 62.284 62.300 0.073 0.000 0.880 96 V CB 0.766 32.625 31.823 0.059 0.000 0.991 96 V HN 0.964 nan 8.190 nan 0.000 0.460 97 T N 1.509 116.118 114.554 0.091 0.000 3.037 97 T HA 0.188 4.538 4.350 0.001 0.000 0.252 97 T C 0.839 175.584 174.700 0.075 0.000 1.073 97 T CA 0.020 62.164 62.100 0.072 0.000 1.091 97 T CB 0.363 69.269 68.868 0.063 0.000 0.935 97 T HN 0.356 nan 8.240 nan 0.000 0.488 98 R N 1.877 122.448 120.500 0.118 0.000 2.575 98 R HA 0.230 4.570 4.340 0.001 0.000 0.292 98 R C -1.055 175.303 176.300 0.096 0.000 1.246 98 R CA -0.267 55.904 56.100 0.120 0.000 0.973 98 R CB 1.187 31.614 30.300 0.211 0.000 1.187 98 R HN 0.261 nan 8.270 nan 0.000 0.478 99 E N 1.606 121.843 120.200 0.061 0.000 2.492 99 E HA -0.023 4.328 4.350 0.001 0.000 0.266 99 E C -0.080 176.541 176.600 0.036 0.000 1.047 99 E CA 0.267 56.692 56.400 0.042 0.000 0.968 99 E CB 0.488 30.206 29.700 0.030 0.000 0.960 99 E HN 0.571 nan 8.360 nan 0.000 0.452 100 A N 1.439 124.271 122.820 0.020 0.000 2.488 100 A HA 0.493 4.813 4.320 0.001 0.000 0.249 100 A C 0.621 178.210 177.584 0.008 0.000 1.083 100 A CA 0.796 52.836 52.037 0.006 0.000 0.768 100 A CB 0.190 19.186 19.000 -0.005 0.000 1.017 100 A HN 0.593 nan 8.150 nan 0.000 0.496 101 G N 2.120 110.924 108.800 0.007 0.000 2.338 101 G HA2 0.522 4.483 3.960 0.001 0.000 0.295 101 G HA3 0.522 4.483 3.960 0.001 0.000 0.295 101 G C -3.556 171.350 174.900 0.009 0.000 1.461 101 G CA -0.710 44.395 45.100 0.009 0.000 0.817 101 G HN 0.537 nan 8.290 nan 0.000 0.556 102 P HA 0.364 nan 4.420 nan 0.000 0.272 102 P C 0.341 177.652 177.300 0.019 0.000 1.223 102 P CA -0.328 62.778 63.100 0.009 0.000 0.784 102 P CB 1.336 33.040 31.700 0.007 0.000 0.923 103 V N 2.327 122.254 119.914 0.021 0.000 2.649 103 V HA 0.138 4.258 4.120 0.001 0.000 0.292 103 V C 0.590 176.698 176.094 0.023 0.000 1.055 103 V CA -0.732 61.587 62.300 0.031 0.000 1.023 103 V CB 0.193 32.037 31.823 0.035 0.000 0.992 103 V HN 0.535 nan 8.190 nan 0.000 0.480 104 K N 5.163 125.577 120.400 0.024 0.000 2.569 104 K HA 0.090 4.410 4.320 0.001 0.000 0.280 104 K C 0.960 177.569 176.600 0.016 0.000 0.984 104 K CA 1.062 57.360 56.287 0.018 0.000 1.064 104 K CB -0.250 32.260 32.500 0.016 0.000 0.866 104 K HN 1.713 nan 8.250 nan 0.000 0.492 105 G N 2.287 111.094 108.800 0.012 0.000 2.305 105 G HA2 -0.219 3.741 3.960 0.001 0.000 0.287 105 G HA3 -0.219 3.741 3.960 0.001 0.000 0.287 105 G C 0.171 175.078 174.900 0.011 0.000 1.036 105 G CA 0.339 45.445 45.100 0.010 0.000 0.887 105 G HN 1.022 nan 8.290 nan 0.000 0.505 106 G N -2.663 106.143 108.800 0.011 0.000 2.682 106 G HA2 0.804 4.764 3.960 0.001 0.000 0.290 106 G HA3 0.804 4.764 3.960 0.001 0.000 0.290 106 G C 0.452 175.356 174.900 0.007 0.000 1.425 106 G CA 0.710 45.815 45.100 0.009 0.000 0.807 106 G HN 1.136 nan 8.290 nan 0.000 0.482 107 T N -3.576 110.981 114.554 0.004 0.000 2.959 107 T HA 0.197 4.548 4.350 0.001 0.000 0.254 107 T C 0.831 175.530 174.700 -0.002 0.000 1.003 107 T CA 0.535 62.636 62.100 0.001 0.000 0.950 107 T CB 0.097 68.965 68.868 -0.000 0.000 1.090 107 T HN 0.459 nan 8.240 nan 0.000 0.503 108 T N 3.504 118.057 114.554 -0.002 0.000 2.829 108 T HA 0.358 4.708 4.350 0.001 0.000 0.293 108 T C 0.099 174.793 174.700 -0.010 0.000 0.970 108 T CA -0.203 61.893 62.100 -0.007 0.000 1.168 108 T CB 0.717 69.581 68.868 -0.006 0.000 0.911 108 T HN 0.154 nan 8.240 nan 0.000 0.535 109 V N 6.478 126.382 119.914 -0.017 0.000 2.488 109 V HA 0.454 4.575 4.120 0.001 0.000 0.277 109 V C 0.474 176.544 176.094 -0.039 0.000 1.046 109 V CA -0.243 62.045 62.300 -0.021 0.000 0.986 109 V CB -0.097 31.713 31.823 -0.021 0.000 0.989 109 V HN 0.796 nan 8.190 nan 0.000 0.475 110 I N 2.386 122.931 120.570 -0.041 0.000 3.095 110 I HA 1.057 5.228 4.170 0.001 0.000 0.310 110 I C -0.572 175.498 176.117 -0.077 0.000 1.196 110 I CA -0.933 60.314 61.300 -0.088 0.000 0.985 110 I CB 2.461 40.398 38.000 -0.106 0.000 1.250 110 I HN 0.628 nan 8.210 nan 0.000 0.446 111 A N 2.237 124.958 122.820 -0.165 0.000 2.609 111 A HA 0.852 5.172 4.320 0.001 0.000 0.291 111 A C -2.046 175.370 177.584 -0.279 0.000 1.096 111 A CA -0.457 51.522 52.037 -0.098 0.000 0.684 111 A CB 1.464 20.437 19.000 -0.045 0.000 1.282 111 A HN 0.646 nan 8.150 nan 0.000 0.412 112 F N 0.296 120.230 119.950 -0.025 0.000 2.529 112 F HA 0.609 5.136 4.527 0.000 0.000 0.320 112 F C 0.331 176.136 175.800 0.008 0.000 1.118 112 F CA -0.283 57.698 58.000 -0.032 0.000 0.915 112 F CB 2.527 41.492 39.000 -0.058 0.000 1.161 112 F HN 0.699 nan 8.300 nan 0.000 0.445 113 V N -0.220 119.810 119.914 0.193 0.000 3.158 113 V HA 0.737 4.858 4.120 0.001 0.000 0.311 113 V C -1.177 175.022 176.094 0.175 0.000 1.181 113 V CA -0.818 61.579 62.300 0.162 0.000 1.054 113 V CB 2.253 34.162 31.823 0.144 0.000 1.085 113 V HN 0.728 nan 8.190 nan 0.000 0.446 114 E N 1.326 121.600 120.200 0.124 0.000 2.248 114 E HA 0.447 4.797 4.350 0.001 0.000 0.267 114 E C -1.442 175.124 176.600 -0.057 0.000 0.877 114 E CA -0.717 55.730 56.400 0.079 0.000 0.759 114 E CB 2.037 31.765 29.700 0.046 0.000 1.182 114 E HN 0.989 nan 8.360 nan 0.000 0.418 115 D N 2.197 122.518 120.400 -0.132 0.000 2.447 115 D HA 0.099 4.739 4.640 0.001 0.000 0.265 115 D C -1.720 174.287 176.300 -0.488 0.000 1.250 115 D CA -1.723 51.898 54.000 -0.633 0.000 1.046 115 D CB 0.026 40.571 40.800 -0.426 0.000 1.095 115 D HN 0.049 nan 8.370 nan 0.000 0.555 116 P HA -0.078 nan 4.420 nan 0.000 0.219 116 P C 0.216 177.447 177.300 -0.115 0.000 1.146 116 P CA 1.247 64.182 63.100 -0.276 0.000 0.808 116 P CB 0.113 31.695 31.700 -0.198 0.000 0.779 117 D N -2.263 118.100 120.400 -0.061 0.000 2.363 117 D HA 0.165 4.806 4.640 0.001 0.000 0.214 117 D C 1.309 177.505 176.300 -0.173 0.000 1.093 117 D CA 0.607 54.571 54.000 -0.062 0.000 0.837 117 D CB 0.369 41.176 40.800 0.012 0.000 0.948 117 D HN 0.152 nan 8.370 nan 0.000 0.507 118 G N 1.124 109.855 108.800 -0.115 0.000 2.175 118 G HA2 -0.286 3.674 3.960 0.001 0.000 0.244 118 G HA3 -0.286 3.674 3.960 0.001 0.000 0.244 118 G C 0.079 174.960 174.900 -0.032 0.000 0.982 118 G CA -0.432 44.612 45.100 -0.092 0.000 0.641 118 G HN 0.349 nan 8.290 nan 0.000 0.527 119 Y N 1.806 122.162 120.300 0.094 0.000 2.544 119 Y HA 0.343 4.893 4.550 0.000 0.000 0.330 119 Y C 1.236 177.260 175.900 0.206 0.000 1.136 119 Y CA -0.133 58.087 58.100 0.198 0.000 1.417 119 Y CB 0.620 39.223 38.460 0.238 0.000 1.229 119 Y HN -0.122 nan 8.280 nan 0.000 0.532 120 K N 5.052 125.700 120.400 0.412 0.000 2.368 120 K HA 0.342 4.663 4.320 0.001 0.000 0.282 120 K C -0.587 176.243 176.600 0.383 0.000 1.035 120 K CA 0.061 56.550 56.287 0.337 0.000 0.973 120 K CB 0.758 33.427 32.500 0.281 0.000 0.957 120 K HN 0.629 nan 8.250 nan 0.000 0.474 121 I N 1.686 122.443 120.570 0.312 0.000 2.466 121 I HA 0.161 4.331 4.170 0.001 0.000 0.289 121 I C 0.116 176.227 176.117 -0.010 0.000 1.026 121 I CA -0.699 60.736 61.300 0.225 0.000 1.078 121 I CB 2.153 40.300 38.000 0.245 0.000 1.249 121 I HN 0.478 nan 8.210 nan 0.000 0.429 122 E N 7.330 127.386 120.200 -0.241 0.000 2.146 122 E HA 0.492 4.842 4.350 0.001 0.000 0.282 122 E C -1.493 174.869 176.600 -0.397 0.000 0.989 122 E CA -0.613 55.304 56.400 -0.804 0.000 0.799 122 E CB 1.157 30.221 29.700 -1.059 0.000 1.088 122 E HN 0.508 nan 8.360 nan 0.000 0.397 123 L N 6.178 127.167 121.223 -0.390 0.000 2.282 123 L HA 0.477 4.818 4.340 0.001 0.000 0.288 123 L C -0.257 176.496 176.870 -0.195 0.000 1.033 123 L CA -0.673 54.050 54.840 -0.196 0.000 0.807 123 L CB 1.147 43.135 42.059 -0.118 0.000 1.209 123 L HN 0.524 nan 8.230 nan 0.000 0.423 124 I N 2.753 123.245 120.570 -0.129 0.000 2.382 124 I HA 0.235 4.405 4.170 0.001 0.000 0.285 124 I C 0.197 176.270 176.117 -0.073 0.000 1.007 124 I CA -0.442 60.798 61.300 -0.100 0.000 1.142 124 I CB 1.774 39.726 38.000 -0.079 0.000 1.289 124 I HN 0.649 nan 8.210 nan 0.000 0.453 125 E N 6.612 126.773 120.200 -0.063 0.000 2.384 125 E HA 0.065 4.415 4.350 0.001 0.000 0.266 125 E C -0.228 176.345 176.600 -0.045 0.000 1.012 125 E CA -0.067 56.302 56.400 -0.052 0.000 0.901 125 E CB 0.889 30.564 29.700 -0.042 0.000 0.967 125 E HN 0.666 nan 8.360 nan 0.000 0.435 135 N N 0.000 118.697 118.700 -0.005 0.000 1.763 135 N HA 0.000 4.740 4.740 0.001 0.000 0.220 135 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 135 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 135 N HN 0.000 nan 8.380 nan 0.000 0.667