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 2gt2_1_C DATA FIRST_RESID 2 DATA SEQUENCE MFLRQEDFAT VVRSTPLVSL DFIVENSRGE FLLGKRTNRP AQGYWFVPGG DATA SEQUENCE RVQKDETLEA AFERLTMAEL GLRLPITAGQ FYGVWQHFYD DNFSGTDFTT DATA SEQUENCE HYVVLGFRFR VSEEELLLPD XXXXDYRWLT SDALLASDNV HANSRAYFLA DATA SEQUENCE EKRTGVPGL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.385 176.300 0.141 0.000 1.140 2 M CA 0.000 55.368 55.300 0.113 0.000 0.988 2 M CB 0.000 32.620 32.600 0.034 0.000 1.302 3 F N 1.371 121.309 119.950 -0.019 0.000 2.577 3 F HA 0.791 5.317 4.527 -0.000 0.000 0.318 3 F C -0.909 174.874 175.800 -0.029 0.000 1.065 3 F CA -0.691 57.289 58.000 -0.034 0.000 0.929 3 F CB 1.936 40.911 39.000 -0.041 0.000 1.237 3 F HN 0.452 nan 8.300 nan 0.000 0.468 4 L N 3.799 125.044 121.223 0.035 0.000 2.309 4 L HA 0.567 4.907 4.340 -0.000 0.000 0.282 4 L C 0.048 176.951 176.870 0.054 0.000 1.036 4 L CA -0.934 53.912 54.840 0.010 0.000 0.806 4 L CB 1.355 43.373 42.059 -0.067 0.000 1.220 4 L HN 0.598 nan 8.230 nan 0.000 0.429 5 R N 1.922 122.465 120.500 0.071 0.000 2.546 5 R HA 0.206 4.546 4.340 -0.000 0.000 0.266 5 R C 0.473 176.849 176.300 0.125 0.000 1.086 5 R CA -0.700 55.452 56.100 0.086 0.000 1.160 5 R CB 0.930 31.276 30.300 0.078 0.000 1.138 5 R HN 0.662 nan 8.270 nan 0.000 0.567 6 Q N 0.623 120.516 119.800 0.155 0.000 2.050 6 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 6 Q C 1.255 177.434 176.000 0.298 0.000 0.980 6 Q CA 2.181 58.141 55.803 0.261 0.000 0.840 6 Q CB 0.075 28.966 28.738 0.255 0.000 0.898 6 Q HN 0.754 nan 8.270 nan 0.000 0.424 7 E N 0.576 120.891 120.200 0.191 0.000 2.110 7 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 7 E C 1.614 178.289 176.600 0.125 0.000 0.988 7 E CA 1.466 57.955 56.400 0.149 0.000 0.804 7 E CB 0.008 29.763 29.700 0.091 0.000 0.745 7 E HN 0.414 nan 8.360 nan 0.000 0.458 8 D N -0.387 120.086 120.400 0.122 0.000 2.149 8 D HA -0.109 4.531 4.640 -0.000 0.000 0.201 8 D C 1.481 177.852 176.300 0.118 0.000 0.972 8 D CA 0.609 54.663 54.000 0.090 0.000 0.835 8 D CB -0.222 40.623 40.800 0.075 0.000 0.966 8 D HN 0.102 nan 8.370 nan 0.000 0.476 9 F N 1.586 121.539 119.950 0.005 0.000 2.234 9 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 9 F C 2.130 177.988 175.800 0.097 0.000 1.087 9 F CA 0.886 58.849 58.000 -0.060 0.000 1.340 9 F CB -0.271 38.572 39.000 -0.262 0.000 1.031 9 F HN -0.084 nan 8.300 nan 0.000 0.500 10 A N -0.478 122.519 122.820 0.295 0.000 1.883 10 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 10 A C 2.228 179.714 177.584 -0.163 0.000 1.186 10 A CA 2.397 54.607 52.037 0.288 0.000 0.624 10 A CB -1.440 17.753 19.000 0.322 0.000 0.822 10 A HN 0.392 nan 8.150 nan 0.000 0.444 11 T N -0.390 114.093 114.554 -0.118 0.000 2.759 11 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 11 T C 1.865 176.446 174.700 -0.197 0.000 1.042 11 T CA 1.505 63.502 62.100 -0.171 0.000 1.140 11 T CB -0.441 68.377 68.868 -0.083 0.000 0.864 11 T HN 0.154 nan 8.240 nan 0.000 0.455 12 V N 1.169 120.968 119.914 -0.193 0.000 2.223 12 V HA -0.160 3.960 4.120 -0.000 0.000 0.244 12 V C 2.689 178.606 176.094 -0.295 0.000 1.045 12 V CA 1.466 63.631 62.300 -0.226 0.000 1.000 12 V CB -0.736 30.964 31.823 -0.205 0.000 0.635 12 V HN 0.300 nan 8.190 nan 0.000 0.445 13 V N -0.153 119.504 119.914 -0.429 0.000 2.324 13 V HA -0.319 3.801 4.120 -0.000 0.000 0.250 13 V C 2.545 178.567 176.094 -0.119 0.000 1.060 13 V CA 2.424 64.566 62.300 -0.263 0.000 1.042 13 V CB -0.862 30.908 31.823 -0.088 0.000 0.650 13 V HN 0.454 nan 8.190 nan 0.000 0.450 14 R N -0.282 120.019 120.500 -0.332 0.000 2.120 14 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 14 R C 2.156 178.351 176.300 -0.175 0.000 1.123 14 R CA 1.767 57.618 56.100 -0.415 0.000 0.975 14 R CB -0.050 29.800 30.300 -0.751 0.000 0.866 14 R HN 0.560 nan 8.270 nan 0.000 0.446 15 S N -1.741 113.866 115.700 -0.155 0.000 2.505 15 S HA 0.089 4.559 4.470 -0.000 0.000 0.216 15 S C 0.376 174.944 174.600 -0.052 0.000 1.018 15 S CA -0.076 58.068 58.200 -0.094 0.000 0.911 15 S CB 1.297 64.435 63.200 -0.102 0.000 0.818 15 S HN 0.208 nan 8.310 nan 0.000 0.497 16 T N 2.531 117.045 114.554 -0.066 0.000 2.853 16 T HA 0.407 4.757 4.350 -0.000 0.000 0.311 16 T C -3.180 171.445 174.700 -0.125 0.000 1.307 16 T CA -1.680 60.380 62.100 -0.067 0.000 1.019 16 T CB 1.581 70.401 68.868 -0.081 0.000 1.264 16 T HN -0.210 nan 8.240 nan 0.000 0.497 17 P HA 0.307 nan 4.420 nan 0.000 0.271 17 P C -0.519 176.583 177.300 -0.330 0.000 1.216 17 P CA -0.291 62.516 63.100 -0.489 0.000 0.776 17 P CB 0.459 31.661 31.700 -0.829 0.000 0.881 18 L N 2.118 123.112 121.223 -0.380 0.000 2.418 18 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 18 L C 0.374 177.160 176.870 -0.139 0.000 1.143 18 L CA -0.938 53.729 54.840 -0.287 0.000 0.809 18 L CB 0.786 42.527 42.059 -0.530 0.000 1.124 18 L HN 0.111 nan 8.230 nan 0.000 0.456 19 V N 1.369 121.274 119.914 -0.016 0.000 2.417 19 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 19 V C 0.024 176.202 176.094 0.141 0.000 1.024 19 V CA -0.308 62.030 62.300 0.063 0.000 0.861 19 V CB 1.529 33.380 31.823 0.046 0.000 0.985 19 V HN 0.948 nan 8.190 nan 0.000 0.436 20 S N 5.441 121.245 115.700 0.175 0.000 2.627 20 S HA 0.835 5.305 4.470 -0.000 0.000 0.283 20 S C -1.171 173.484 174.600 0.092 0.000 1.127 20 S CA -0.942 57.336 58.200 0.129 0.000 0.863 20 S CB 1.881 65.152 63.200 0.119 0.000 1.121 20 S HN 0.442 nan 8.310 nan 0.000 0.479 21 L N 1.533 122.757 121.223 0.001 0.000 2.322 21 L HA 0.620 4.960 4.340 -0.000 0.000 0.281 21 L C -1.064 175.581 176.870 -0.374 0.000 1.014 21 L CA -0.772 54.053 54.840 -0.025 0.000 0.815 21 L CB 1.542 43.606 42.059 0.009 0.000 1.247 21 L HN 0.615 nan 8.230 nan 0.000 0.421 22 D N 2.067 122.315 120.400 -0.252 0.000 2.248 22 D HA 0.536 5.176 4.640 -0.000 0.000 0.246 22 D C -1.025 175.101 176.300 -0.291 0.000 1.027 22 D CA -0.005 53.781 54.000 -0.357 0.000 0.853 22 D CB 1.886 42.597 40.800 -0.147 0.000 1.243 22 D HN 0.029 nan 8.370 nan 0.000 0.462 23 F N 1.607 121.532 119.950 -0.042 0.000 2.426 23 F HA 0.414 4.940 4.527 -0.000 0.000 0.348 23 F C 0.237 175.876 175.800 -0.268 0.000 1.124 23 F CA -1.048 56.883 58.000 -0.114 0.000 1.008 23 F CB 0.713 39.684 39.000 -0.048 0.000 1.139 23 F HN 0.089 nan 8.300 nan 0.000 0.452 24 I N 4.507 124.948 120.570 -0.214 0.000 2.269 24 I HA 0.209 4.379 4.170 -0.000 0.000 0.293 24 I C -0.384 175.615 176.117 -0.195 0.000 1.106 24 I CA -0.074 61.083 61.300 -0.239 0.000 1.248 24 I CB 0.361 38.048 38.000 -0.521 0.000 1.444 24 I HN 0.201 nan 8.210 nan 0.000 0.497 25 V N 6.238 126.143 119.914 -0.016 0.000 2.333 25 V HA 0.329 4.449 4.120 -0.000 0.000 0.274 25 V C 0.251 176.524 176.094 0.299 0.000 1.028 25 V CA -0.692 61.576 62.300 -0.053 0.000 0.851 25 V CB 1.181 32.994 31.823 -0.017 0.000 1.000 25 V HN 0.614 nan 8.190 nan 0.000 0.456 26 E N 4.176 124.477 120.200 0.168 0.000 2.179 26 E HA 0.388 4.738 4.350 -0.000 0.000 0.275 26 E C -0.369 176.219 176.600 -0.020 0.000 0.945 26 E CA -0.639 55.732 56.400 -0.049 0.000 0.792 26 E CB 1.357 30.941 29.700 -0.194 0.000 1.125 26 E HN 0.874 nan 8.360 nan 0.000 0.397 27 N N 0.916 119.488 118.700 -0.213 0.000 2.593 27 N HA 0.027 4.767 4.740 -0.000 0.000 0.304 27 N C 0.727 176.054 175.510 -0.305 0.000 1.296 27 N CA 0.011 52.799 53.050 -0.437 0.000 0.950 27 N CB 0.173 38.012 38.487 -1.080 0.000 1.127 27 N HN 0.352 nan 8.380 nan 0.000 0.587 28 S N -1.178 114.343 115.700 -0.298 0.000 2.447 28 S HA -0.045 4.425 4.470 -0.000 0.000 0.233 28 S C 1.229 175.720 174.600 -0.181 0.000 1.006 28 S CA 0.429 58.511 58.200 -0.196 0.000 0.957 28 S CB -0.392 62.706 63.200 -0.170 0.000 0.773 28 S HN 0.569 nan 8.310 nan 0.000 0.507 29 R N 0.880 121.244 120.500 -0.226 0.000 2.334 29 R HA 0.280 4.620 4.340 -0.000 0.000 0.220 29 R C 1.279 177.481 176.300 -0.165 0.000 0.917 29 R CA 0.340 56.337 56.100 -0.171 0.000 1.073 29 R CB -0.225 29.975 30.300 -0.167 0.000 1.056 29 R HN 0.561 nan 8.270 nan 0.000 0.506 30 G N 1.838 110.505 108.800 -0.221 0.000 2.176 30 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 30 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 30 G C -0.277 174.378 174.900 -0.408 0.000 1.024 30 G CA 0.196 45.130 45.100 -0.277 0.000 0.755 30 G HN 0.406 nan 8.290 nan 0.000 0.507 31 E N -1.287 118.700 120.200 -0.356 0.000 2.250 31 E HA 0.738 5.088 4.350 -0.000 0.000 0.265 31 E C -0.456 176.016 176.600 -0.212 0.000 1.033 31 E CA -0.767 55.522 56.400 -0.185 0.000 0.888 31 E CB 0.913 30.649 29.700 0.060 0.000 1.151 31 E HN 0.170 nan 8.360 nan 0.000 0.412 32 F N 0.919 121.049 119.950 0.301 0.000 2.532 32 F HA 0.302 4.829 4.527 -0.000 0.000 0.321 32 F C -0.388 175.454 175.800 0.071 0.000 1.089 32 F CA -1.132 57.024 58.000 0.260 0.000 0.926 32 F CB 0.985 40.072 39.000 0.146 0.000 1.168 32 F HN 0.222 nan 8.300 nan 0.000 0.459 33 L N 3.896 125.096 121.223 -0.038 0.000 2.367 33 L HA 0.537 4.877 4.340 -0.000 0.000 0.275 33 L C -1.164 175.664 176.870 -0.071 0.000 1.129 33 L CA 0.067 54.596 54.840 -0.519 0.000 0.839 33 L CB 0.225 41.788 42.059 -0.826 0.000 1.133 33 L HN 0.529 nan 8.230 nan 0.000 0.453 34 L N 4.474 125.695 121.223 -0.003 0.000 2.431 34 L HA 0.789 5.129 4.340 -0.000 0.000 0.266 34 L C 0.078 177.130 176.870 0.304 0.000 0.978 34 L CA -0.259 54.699 54.840 0.196 0.000 0.822 34 L CB 2.174 44.356 42.059 0.205 0.000 1.310 34 L HN 0.726 nan 8.230 nan 0.000 0.409 35 G N 0.967 109.874 108.800 0.179 0.000 2.448 35 G HA2 0.484 4.444 3.960 -0.000 0.000 0.324 35 G HA3 0.484 4.444 3.960 -0.000 0.000 0.324 35 G C -1.483 173.155 174.900 -0.436 0.000 1.203 35 G CA -0.575 44.347 45.100 -0.296 0.000 0.954 35 G HN 0.444 nan 8.290 nan 0.000 0.480 36 K N 1.309 121.076 120.400 -1.055 0.000 2.258 36 K HA 0.235 4.555 4.320 -0.000 0.000 0.284 36 K C 0.229 176.482 176.600 -0.578 0.000 1.051 36 K CA -0.462 55.062 56.287 -1.271 0.000 0.923 36 K CB 0.568 32.018 32.500 -1.750 0.000 1.046 36 K HN 0.377 nan 8.250 nan 0.000 0.474 37 R N 2.094 122.418 120.500 -0.292 0.000 2.347 37 R HA 0.033 4.373 4.340 -0.000 0.000 0.304 37 R C 0.731 176.942 176.300 -0.148 0.000 1.072 37 R CA 0.135 56.156 56.100 -0.131 0.000 0.980 37 R CB 0.753 31.078 30.300 0.041 0.000 0.986 37 R HN 0.760 nan 8.270 nan 0.000 0.448 38 T N -1.129 113.344 114.554 -0.136 0.000 3.023 38 T HA 0.140 4.490 4.350 -0.000 0.000 0.253 38 T C 0.274 174.938 174.700 -0.061 0.000 1.038 38 T CA -0.145 61.890 62.100 -0.108 0.000 0.962 38 T CB 0.119 68.921 68.868 -0.111 0.000 1.018 38 T HN 0.491 nan 8.240 nan 0.000 0.521 39 N N 0.138 118.807 118.700 -0.051 0.000 2.509 39 N HA 0.530 5.270 4.740 -0.000 0.000 0.280 39 N C -0.970 174.525 175.510 -0.025 0.000 1.306 39 N CA -1.145 51.890 53.050 -0.026 0.000 0.782 39 N CB 1.488 39.969 38.487 -0.010 0.000 1.493 39 N HN -0.012 nan 8.380 nan 0.000 0.498 40 R N 0.829 121.322 120.500 -0.012 0.000 2.694 40 R HA 0.240 4.580 4.340 -0.000 0.000 0.268 40 R C -2.139 174.135 176.300 -0.042 0.000 1.061 40 R CA -1.010 55.075 56.100 -0.025 0.000 1.133 40 R CB 0.004 30.284 30.300 -0.034 0.000 1.020 40 R HN 0.418 nan 8.270 nan 0.000 0.475 41 P HA 0.065 nan 4.420 nan 0.000 0.276 41 P C -0.705 176.491 177.300 -0.172 0.000 1.244 41 P CA -0.113 62.876 63.100 -0.186 0.000 0.801 41 P CB 0.940 32.417 31.700 -0.371 0.000 1.006 42 A N 0.203 123.059 122.820 0.060 0.000 2.687 42 A HA -0.241 4.079 4.320 -0.000 0.000 0.299 42 A C 0.647 178.455 177.584 0.373 0.000 1.497 42 A CA 0.749 52.967 52.037 0.302 0.000 0.751 42 A CB -2.509 16.718 19.000 0.378 0.000 1.048 42 A HN 0.695 nan 8.150 nan 0.000 0.464 43 Q N -0.792 119.129 119.800 0.202 0.000 2.304 43 Q HA 0.322 4.662 4.340 -0.000 0.000 0.301 43 Q C 1.543 177.627 176.000 0.139 0.000 1.063 43 Q CA 1.722 57.600 55.803 0.125 0.000 0.947 43 Q CB 0.042 28.810 28.738 0.050 0.000 1.201 43 Q HN 2.018 nan 8.270 nan 0.000 0.389 44 G N 2.552 111.371 108.800 0.032 0.000 2.234 44 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 44 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 44 G C -0.486 174.329 174.900 -0.141 0.000 0.997 44 G CA 0.102 45.147 45.100 -0.091 0.000 0.623 44 G HN 0.634 nan 8.290 nan 0.000 0.514 45 Y N -0.425 119.903 120.300 0.045 0.000 2.300 45 Y HA 0.562 5.112 4.550 -0.000 0.000 0.328 45 Y C 0.482 176.297 175.900 -0.142 0.000 1.270 45 Y CA -0.451 57.663 58.100 0.024 0.000 1.352 45 Y CB 0.552 39.041 38.460 0.048 0.000 1.286 45 Y HN 0.179 nan 8.280 nan 0.000 0.536 46 W N 2.615 123.855 121.300 -0.099 0.000 2.390 46 W HA 0.546 5.206 4.660 -0.000 0.000 0.312 46 W C -1.401 174.916 176.519 -0.337 0.000 1.123 46 W CA -0.598 56.674 57.345 -0.122 0.000 1.202 46 W CB 0.516 29.919 29.460 -0.095 0.000 1.251 46 W HN 0.159 nan 8.180 nan 0.000 0.511 47 F N 1.642 121.711 119.950 0.199 0.000 2.588 47 F HA 0.487 5.014 4.527 -0.000 0.000 0.314 47 F C 0.465 176.342 175.800 0.127 0.000 1.069 47 F CA -1.692 56.389 58.000 0.136 0.000 0.931 47 F CB 0.873 39.894 39.000 0.035 0.000 1.260 47 F HN 0.140 nan 8.300 nan 0.000 0.465 48 V N 0.282 120.397 119.914 0.335 0.000 3.032 48 V HA 0.245 4.365 4.120 -0.000 0.000 0.307 48 V C -2.527 173.669 176.094 0.170 0.000 1.097 48 V CA -1.362 61.073 62.300 0.224 0.000 1.191 48 V CB -0.380 31.545 31.823 0.171 0.000 0.964 48 V HN 0.526 nan 8.190 nan 0.000 0.494 49 P HA 0.606 nan 4.420 nan 0.000 0.272 49 P C 0.312 177.577 177.300 -0.058 0.000 1.230 49 P CA 0.856 64.036 63.100 0.133 0.000 0.788 49 P CB 0.772 32.624 31.700 0.254 0.000 0.949 50 G N -1.170 107.543 108.800 -0.145 0.000 2.327 50 G HA2 0.539 4.499 3.960 -0.000 0.000 0.291 50 G HA3 0.539 4.499 3.960 -0.000 0.000 0.291 50 G C -1.276 173.481 174.900 -0.239 0.000 1.290 50 G CA 0.018 44.856 45.100 -0.438 0.000 0.857 50 G HN 0.780 nan 8.290 nan 0.000 0.520 51 G N -1.176 107.480 108.800 -0.239 0.000 2.466 51 G HA2 0.713 4.673 3.960 -0.000 0.000 0.291 51 G HA3 0.713 4.673 3.960 -0.000 0.000 0.291 51 G C -0.765 174.116 174.900 -0.033 0.000 1.460 51 G CA -0.044 44.995 45.100 -0.102 0.000 0.791 51 G HN 1.284 nan 8.290 nan 0.000 0.505 52 R N -0.423 120.100 120.500 0.039 0.000 2.459 52 R HA 0.679 5.019 4.340 -0.000 0.000 0.281 52 R C -0.569 175.757 176.300 0.044 0.000 1.050 52 R CA -0.636 55.519 56.100 0.092 0.000 1.055 52 R CB 1.484 31.881 30.300 0.161 0.000 1.045 52 R HN 0.243 nan 8.270 nan 0.000 0.495 53 V N 3.474 123.423 119.914 0.058 0.000 2.530 53 V HA 0.068 4.188 4.120 -0.000 0.000 0.282 53 V C 0.380 176.478 176.094 0.008 0.000 1.048 53 V CA -0.237 62.090 62.300 0.044 0.000 0.997 53 V CB 0.996 32.862 31.823 0.071 0.000 0.987 53 V HN 0.785 nan 8.190 nan 0.000 0.477 54 Q N 2.160 121.947 119.800 -0.020 0.000 2.212 54 Q HA 0.385 4.725 4.340 -0.000 0.000 0.238 54 Q C -0.154 175.816 176.000 -0.051 0.000 0.955 54 Q CA -0.985 54.776 55.803 -0.071 0.000 0.906 54 Q CB 0.930 29.590 28.738 -0.130 0.000 1.215 54 Q HN 0.556 nan 8.270 nan 0.000 0.478 55 K N 1.440 121.797 120.400 -0.072 0.000 2.472 55 K HA -0.116 4.204 4.320 -0.000 0.000 0.280 55 K C -0.696 175.884 176.600 -0.033 0.000 1.028 55 K CA 0.676 56.934 56.287 -0.047 0.000 1.045 55 K CB -0.002 32.465 32.500 -0.054 0.000 0.902 55 K HN 0.545 nan 8.250 nan 0.000 0.478 56 D N 1.330 121.721 120.400 -0.015 0.000 3.059 56 D HA -0.215 4.425 4.640 -0.000 0.000 0.220 56 D C -0.730 175.572 176.300 0.003 0.000 1.169 56 D CA 1.179 55.177 54.000 -0.004 0.000 0.902 56 D CB -0.874 39.924 40.800 -0.003 0.000 1.116 56 D HN 0.808 nan 8.370 nan 0.000 0.417 57 E N 0.862 121.064 120.200 0.003 0.000 2.227 57 E HA 0.338 4.688 4.350 -0.000 0.000 0.282 57 E C 0.426 177.042 176.600 0.028 0.000 1.015 57 E CA -0.358 56.051 56.400 0.016 0.000 0.823 57 E CB 0.856 30.564 29.700 0.013 0.000 1.081 57 E HN 0.204 nan 8.360 nan 0.000 0.396 58 T N 1.388 115.960 114.554 0.031 0.000 2.860 58 T HA 0.103 4.453 4.350 -0.000 0.000 0.299 58 T C 1.543 176.279 174.700 0.060 0.000 1.045 58 T CA -0.518 61.604 62.100 0.037 0.000 1.071 58 T CB 0.625 69.509 68.868 0.027 0.000 0.985 58 T HN 0.562 nan 8.240 nan 0.000 0.537 59 L N 0.353 121.619 121.223 0.073 0.000 2.093 59 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 59 L C 2.887 179.817 176.870 0.101 0.000 1.085 59 L CA 1.331 56.239 54.840 0.114 0.000 0.755 59 L CB -0.691 41.454 42.059 0.143 0.000 0.904 59 L HN 0.692 nan 8.230 nan 0.000 0.435 60 E N 0.633 120.861 120.200 0.046 0.000 2.038 60 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 60 E C 2.304 178.939 176.600 0.059 0.000 1.000 60 E CA 1.639 58.045 56.400 0.011 0.000 0.803 60 E CB -0.380 29.311 29.700 -0.016 0.000 0.750 60 E HN 0.449 nan 8.360 nan 0.000 0.448 61 A N 0.721 123.575 122.820 0.057 0.000 1.930 61 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 61 A C 2.341 179.977 177.584 0.087 0.000 1.175 61 A CA 1.691 53.764 52.037 0.060 0.000 0.627 61 A CB -0.784 18.242 19.000 0.042 0.000 0.815 61 A HN 0.274 nan 8.150 nan 0.000 0.443 62 A N -1.051 121.831 122.820 0.103 0.000 1.902 62 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 62 A C 2.040 179.722 177.584 0.164 0.000 1.181 62 A CA 1.624 53.731 52.037 0.117 0.000 0.623 62 A CB -0.762 18.310 19.000 0.120 0.000 0.818 62 A HN 0.614 nan 8.150 nan 0.000 0.443 63 F N 0.859 120.828 119.950 0.031 0.000 2.095 63 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 63 F C 2.323 178.098 175.800 -0.041 0.000 1.104 63 F CA 2.275 60.280 58.000 0.008 0.000 1.232 63 F CB -0.168 38.727 39.000 -0.176 0.000 0.987 63 F HN 0.366 nan 8.300 nan 0.000 0.475 64 E N -0.347 119.967 120.200 0.190 0.000 2.072 64 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 64 E C 2.347 178.957 176.600 0.017 0.000 0.985 64 E CA 1.007 57.454 56.400 0.077 0.000 0.801 64 E CB -0.303 29.435 29.700 0.064 0.000 0.750 64 E HN 0.377 nan 8.360 nan 0.000 0.452 65 R N 1.016 121.541 120.500 0.043 0.000 2.073 65 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 65 R C 2.292 178.615 176.300 0.039 0.000 1.134 65 R CA 1.091 57.214 56.100 0.038 0.000 0.952 65 R CB -0.153 30.178 30.300 0.052 0.000 0.850 65 R HN 0.142 nan 8.270 nan 0.000 0.433 66 L N 0.371 121.632 121.223 0.064 0.000 2.156 66 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 66 L C 2.597 179.548 176.870 0.136 0.000 1.095 66 L CA 1.547 56.466 54.840 0.132 0.000 0.770 66 L CB -0.457 41.730 42.059 0.212 0.000 0.914 66 L HN 0.434 nan 8.230 nan 0.000 0.439 67 T N -2.701 111.787 114.554 -0.111 0.000 2.821 67 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 67 T C 1.761 176.398 174.700 -0.105 0.000 1.046 67 T CA 1.229 63.156 62.100 -0.287 0.000 1.139 67 T CB -0.262 68.249 68.868 -0.595 0.000 0.871 67 T HN 0.099 nan 8.240 nan 0.000 0.454 68 M N 2.416 121.979 119.600 -0.062 0.000 2.099 68 M HA 0.306 4.786 4.480 -0.000 0.000 0.262 68 M C 2.462 178.763 176.300 0.001 0.000 1.067 68 M CA 1.459 56.743 55.300 -0.026 0.000 1.124 68 M CB -0.998 31.593 32.600 -0.016 0.000 1.353 68 M HN 0.329 nan 8.290 nan 0.000 0.410 69 A N -0.496 122.338 122.820 0.023 0.000 1.898 69 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 69 A C 2.070 179.685 177.584 0.052 0.000 1.181 69 A CA 1.652 53.712 52.037 0.037 0.000 0.620 69 A CB -0.632 18.396 19.000 0.046 0.000 0.819 69 A HN 0.555 nan 8.150 nan 0.000 0.442 70 E N -0.494 119.756 120.200 0.082 0.000 2.170 70 E HA 0.075 4.425 4.350 -0.000 0.000 0.191 70 E C 1.691 178.326 176.600 0.058 0.000 0.981 70 E CA 0.748 57.217 56.400 0.115 0.000 0.830 70 E CB 0.015 29.843 29.700 0.213 0.000 0.775 70 E HN 0.664 nan 8.360 nan 0.000 0.470 71 L N -1.518 119.721 121.223 0.028 0.000 2.749 71 L HA 0.310 4.650 4.340 -0.000 0.000 0.242 71 L C 1.371 178.226 176.870 -0.025 0.000 1.103 71 L CA 0.426 55.261 54.840 -0.008 0.000 0.906 71 L CB 0.522 42.600 42.059 0.032 0.000 1.228 71 L HN 0.172 nan 8.230 nan 0.000 0.517 72 G N 1.493 110.281 108.800 -0.019 0.000 2.176 72 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.253 72 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.253 72 G C -0.331 174.559 174.900 -0.016 0.000 0.979 72 G CA 0.331 45.422 45.100 -0.016 0.000 0.641 72 G HN 0.159 nan 8.290 nan 0.000 0.530 73 L N 0.535 121.742 121.223 -0.026 0.000 2.404 73 L HA 0.704 5.044 4.340 -0.000 0.000 0.272 73 L C 0.263 177.089 176.870 -0.072 0.000 0.980 73 L CA -1.268 53.550 54.840 -0.037 0.000 0.836 73 L CB 1.482 43.527 42.059 -0.024 0.000 1.238 73 L HN 0.216 nan 8.230 nan 0.000 0.408 74 R N 5.537 126.002 120.500 -0.059 0.000 2.291 74 R HA 0.484 4.824 4.340 -0.000 0.000 0.333 74 R C -1.464 174.790 176.300 -0.076 0.000 1.082 74 R CA -0.203 55.859 56.100 -0.064 0.000 0.948 74 R CB 0.055 30.335 30.300 -0.034 0.000 1.009 74 R HN 0.756 nan 8.270 nan 0.000 0.460 75 L N 7.195 128.351 121.223 -0.111 0.000 2.334 75 L HA 0.576 4.916 4.340 -0.000 0.000 0.276 75 L C -1.971 174.921 176.870 0.037 0.000 1.014 75 L CA -2.426 52.356 54.840 -0.096 0.000 0.815 75 L CB 2.110 44.020 42.059 -0.249 0.000 1.268 75 L HN 0.566 nan 8.230 nan 0.000 0.428 76 P HA 0.147 nan 4.420 nan 0.000 0.279 76 P C 0.842 177.885 177.300 -0.428 0.000 1.252 76 P CA -0.400 62.633 63.100 -0.112 0.000 0.811 76 P CB 1.480 33.108 31.700 -0.119 0.000 1.035 77 I N 1.342 121.502 120.570 -0.683 0.000 2.530 77 I HA -0.251 3.919 4.170 -0.000 0.000 0.257 77 I C 1.695 177.355 176.117 -0.761 0.000 1.179 77 I CA 2.012 62.514 61.300 -1.329 0.000 1.440 77 I CB -0.218 37.315 38.000 -0.778 0.000 1.087 77 I HN 0.413 nan 8.210 nan 0.000 0.440 78 T N -1.685 112.632 114.554 -0.395 0.000 3.035 78 T HA 0.059 4.409 4.350 -0.000 0.000 0.268 78 T C 1.783 176.394 174.700 -0.148 0.000 1.109 78 T CA 0.703 62.685 62.100 -0.196 0.000 1.119 78 T CB -0.308 68.488 68.868 -0.120 0.000 0.900 78 T HN 0.375 nan 8.240 nan 0.000 0.503 79 A N 1.569 124.256 122.820 -0.221 0.000 2.016 79 A HA 0.495 4.815 4.320 -0.000 0.000 0.217 79 A C 1.578 179.148 177.584 -0.025 0.000 1.162 79 A CA 0.552 52.507 52.037 -0.138 0.000 0.662 79 A CB -0.902 17.968 19.000 -0.216 0.000 0.812 79 A HN 0.639 nan 8.150 nan 0.000 0.450 80 G N -0.772 108.014 108.800 -0.023 0.000 2.400 80 G HA2 0.457 4.417 3.960 -0.000 0.000 0.301 80 G HA3 0.457 4.417 3.960 -0.000 0.000 0.301 80 G C -0.380 174.788 174.900 0.447 0.000 1.154 80 G CA -0.386 44.972 45.100 0.430 0.000 0.852 80 G HN 0.353 nan 8.290 nan 0.000 0.511 81 Q N 1.713 121.813 119.800 0.499 0.000 2.331 81 Q HA 0.266 4.606 4.340 -0.000 0.000 0.257 81 Q C -0.891 175.361 176.000 0.420 0.000 0.957 81 Q CA -0.844 55.190 55.803 0.386 0.000 0.923 81 Q CB 0.754 29.652 28.738 0.267 0.000 1.212 81 Q HN 0.400 nan 8.270 nan 0.000 0.443 82 F N 4.360 124.441 119.950 0.217 0.000 2.602 82 F HA -0.079 4.448 4.527 -0.000 0.000 0.385 82 F C -0.803 175.043 175.800 0.076 0.000 1.063 82 F CA 0.686 58.634 58.000 -0.087 0.000 1.233 82 F CB 0.349 39.299 39.000 -0.083 0.000 1.067 82 F HN 0.642 nan 8.300 nan 0.000 0.564 83 Y N 5.135 124.885 120.300 -0.916 0.000 2.698 83 Y HA 0.456 5.006 4.550 -0.000 0.000 0.261 83 Y C 0.355 175.973 175.900 -0.470 0.000 1.104 83 Y CA 0.014 57.821 58.100 -0.489 0.000 1.145 83 Y CB 0.240 38.559 38.460 -0.235 0.000 1.191 83 Y HN 0.923 nan 8.280 nan 0.000 0.564 84 G N -0.027 108.002 108.800 -1.286 0.000 2.707 84 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 84 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 84 G C -1.706 172.931 174.900 -0.438 0.000 1.315 84 G CA -0.659 43.969 45.100 -0.786 0.000 0.832 84 G HN 0.180 nan 8.290 nan 0.000 0.573 85 V N 0.770 120.529 119.914 -0.257 0.000 2.347 85 V HA 0.694 4.814 4.120 -0.000 0.000 0.280 85 V C -0.114 175.864 176.094 -0.193 0.000 1.021 85 V CA -0.236 62.046 62.300 -0.029 0.000 0.847 85 V CB 0.828 32.693 31.823 0.069 0.000 0.990 85 V HN 0.664 nan 8.190 nan 0.000 0.444 86 W N 2.612 123.890 121.300 -0.038 0.000 2.703 86 W HA 0.742 5.402 4.660 -0.000 0.000 0.359 86 W C -0.084 176.362 176.519 -0.122 0.000 1.168 86 W CA -0.805 56.504 57.345 -0.059 0.000 1.177 86 W CB 1.069 30.509 29.460 -0.033 0.000 1.434 86 W HN 0.529 nan 8.180 nan 0.000 0.618 87 Q N 0.793 120.684 119.800 0.151 0.000 2.274 87 Q HA 0.481 4.821 4.340 -0.000 0.000 0.268 87 Q C -1.580 174.403 176.000 -0.028 0.000 1.015 87 Q CA -0.795 54.987 55.803 -0.035 0.000 0.775 87 Q CB 1.837 30.576 28.738 0.002 0.000 1.256 87 Q HN 0.678 nan 8.270 nan 0.000 0.442 88 H N 2.606 121.510 119.070 -0.275 0.000 2.505 88 H HA 0.492 5.048 4.556 -0.000 0.000 0.338 88 H C -1.361 173.684 175.328 -0.472 0.000 1.057 88 H CA -0.815 55.058 56.048 -0.291 0.000 1.202 88 H CB 1.267 30.966 29.762 -0.104 0.000 1.466 88 H HN 0.483 nan 8.280 nan 0.000 0.499 89 F N 2.658 122.578 119.950 -0.051 0.000 2.467 89 F HA 0.323 4.850 4.527 -0.000 0.000 0.336 89 F C -0.766 174.903 175.800 -0.217 0.000 1.123 89 F CA -0.773 57.198 58.000 -0.047 0.000 0.964 89 F CB 0.976 39.933 39.000 -0.072 0.000 1.136 89 F HN 0.448 nan 8.300 nan 0.000 0.447 90 Y N 1.429 121.900 120.300 0.285 0.000 2.409 90 Y HA 0.219 4.769 4.550 -0.000 0.000 0.343 90 Y C 0.910 176.900 175.900 0.151 0.000 0.973 90 Y CA -1.266 56.945 58.100 0.186 0.000 1.064 90 Y CB 1.322 39.867 38.460 0.143 0.000 1.207 90 Y HN 0.601 nan 8.280 nan 0.000 0.452 91 D N -0.925 119.625 120.400 0.249 0.000 2.371 91 D HA -0.088 4.552 4.640 -0.000 0.000 0.221 91 D C -0.063 176.301 176.300 0.107 0.000 0.986 91 D CA 0.818 54.909 54.000 0.152 0.000 0.899 91 D CB -0.076 40.788 40.800 0.105 0.000 0.902 91 D HN 0.608 nan 8.370 nan 0.000 0.530 92 D N -0.526 119.946 120.400 0.119 0.000 2.687 92 D HA 0.268 4.908 4.640 -0.000 0.000 0.264 92 D C -0.162 176.109 176.300 -0.048 0.000 1.091 92 D CA -0.832 53.162 54.000 -0.009 0.000 1.123 92 D CB 0.812 41.602 40.800 -0.016 0.000 1.407 92 D HN 0.166 nan 8.370 nan 0.000 0.591 93 N N -1.734 116.843 118.700 -0.205 0.000 2.774 93 N HA 0.130 4.870 4.740 -0.000 0.000 0.264 93 N C 0.856 176.274 175.510 -0.154 0.000 1.415 93 N CA -0.750 52.191 53.050 -0.182 0.000 0.815 93 N CB 1.108 39.326 38.487 -0.449 0.000 1.514 93 N HN 0.385 nan 8.380 nan 0.000 0.523 94 F N 0.297 120.211 119.950 -0.059 0.000 2.225 94 F HA -0.114 4.413 4.527 -0.000 0.000 0.302 94 F C 1.706 177.497 175.800 -0.015 0.000 1.068 94 F CA 1.577 59.583 58.000 0.010 0.000 1.327 94 F CB -0.795 38.300 39.000 0.158 0.000 1.043 94 F HN 0.495 nan 8.300 nan 0.000 0.506 95 S N -1.350 113.791 115.700 -0.930 0.000 2.559 95 S HA 0.669 5.139 4.470 -0.000 0.000 0.226 95 S C 0.743 175.087 174.600 -0.426 0.000 1.000 95 S CA 0.033 57.809 58.200 -0.706 0.000 0.948 95 S CB 0.050 62.672 63.200 -0.963 0.000 0.870 95 S HN 1.031 nan 8.310 nan 0.000 0.497 96 G N 1.269 109.830 108.800 -0.399 0.000 2.347 96 G HA2 0.185 4.145 3.960 -0.000 0.000 0.224 96 G HA3 0.185 4.145 3.960 -0.000 0.000 0.224 96 G C 0.062 174.787 174.900 -0.292 0.000 1.318 96 G CA 0.171 45.104 45.100 -0.279 0.000 1.016 96 G HN 0.736 nan 8.290 nan 0.000 0.469 97 T N -1.887 112.536 114.554 -0.219 0.000 3.132 97 T HA 0.322 4.672 4.350 -0.000 0.000 0.274 97 T C 1.099 175.711 174.700 -0.148 0.000 1.011 97 T CA 1.197 63.203 62.100 -0.158 0.000 0.899 97 T CB 0.300 69.125 68.868 -0.072 0.000 1.089 97 T HN 0.428 nan 8.240 nan 0.000 0.543 98 D N 1.966 122.236 120.400 -0.217 0.000 2.178 98 D HA 0.104 4.744 4.640 -0.000 0.000 0.202 98 D C 0.522 176.878 176.300 0.093 0.000 0.974 98 D CA 0.825 54.794 54.000 -0.051 0.000 0.841 98 D CB -0.390 40.434 40.800 0.040 0.000 0.953 98 D HN 0.706 nan 8.370 nan 0.000 0.478 99 F N -1.522 118.418 119.950 -0.016 0.000 2.685 99 F HA 0.621 5.148 4.527 -0.000 0.000 0.315 99 F C -0.129 175.690 175.800 0.033 0.000 1.126 99 F CA -1.551 56.452 58.000 0.006 0.000 0.950 99 F CB 0.785 39.783 39.000 -0.003 0.000 1.360 99 F HN -0.194 nan 8.300 nan 0.000 0.469 100 T N -1.653 113.071 114.554 0.284 0.000 2.881 100 T HA 0.697 5.047 4.350 -0.000 0.000 0.278 100 T C -0.456 174.418 174.700 0.290 0.000 0.982 100 T CA -0.494 61.741 62.100 0.225 0.000 0.989 100 T CB 1.449 70.447 68.868 0.216 0.000 1.058 100 T HN 0.748 nan 8.240 nan 0.000 0.529 101 T N 1.205 115.933 114.554 0.291 0.000 2.841 101 T HA 0.421 4.771 4.350 -0.000 0.000 0.283 101 T C -1.035 173.881 174.700 0.359 0.000 1.000 101 T CA -0.607 61.654 62.100 0.269 0.000 0.977 101 T CB 0.759 69.764 68.868 0.228 0.000 0.979 101 T HN 0.871 nan 8.240 nan 0.000 0.446 102 H N 2.073 121.173 119.070 0.050 0.000 2.658 102 H HA 0.468 5.024 4.556 -0.000 0.000 0.337 102 H C -1.587 173.625 175.328 -0.193 0.000 1.009 102 H CA -0.868 55.181 56.048 0.001 0.000 1.231 102 H CB 0.826 30.648 29.762 0.099 0.000 1.508 102 H HN 0.566 nan 8.280 nan 0.000 0.517 103 Y N 3.470 123.839 120.300 0.114 0.000 2.377 103 Y HA 0.326 4.876 4.550 -0.000 0.000 0.339 103 Y C -0.289 175.530 175.900 -0.135 0.000 1.011 103 Y CA -0.801 57.270 58.100 -0.048 0.000 1.093 103 Y CB 2.029 40.498 38.460 0.016 0.000 1.201 103 Y HN 0.326 nan 8.280 nan 0.000 0.455 104 V N 4.672 124.572 119.914 -0.024 0.000 2.370 104 V HA 0.456 4.576 4.120 -0.000 0.000 0.283 104 V C -0.588 175.541 176.094 0.058 0.000 1.023 104 V CA -0.804 61.499 62.300 0.004 0.000 0.857 104 V CB 1.268 33.081 31.823 -0.017 0.000 0.985 104 V HN 0.513 nan 8.190 nan 0.000 0.443 105 V N 6.437 126.378 119.914 0.045 0.000 2.448 105 V HA 0.473 4.592 4.120 -0.000 0.000 0.295 105 V C -0.245 175.962 176.094 0.189 0.000 1.025 105 V CA -0.622 61.714 62.300 0.060 0.000 0.859 105 V CB 1.789 33.523 31.823 -0.149 0.000 0.988 105 V HN 0.651 nan 8.190 nan 0.000 0.431 106 L N 4.626 125.990 121.223 0.234 0.000 2.257 106 L HA 0.650 4.990 4.340 -0.000 0.000 0.290 106 L C 0.936 177.928 176.870 0.202 0.000 1.044 106 L CA -0.141 54.878 54.840 0.298 0.000 0.810 106 L CB 0.952 43.324 42.059 0.520 0.000 1.193 106 L HN 0.772 nan 8.230 nan 0.000 0.425 107 G N 2.562 111.358 108.800 -0.006 0.000 2.395 107 G HA2 0.625 4.585 3.960 -0.000 0.000 0.283 107 G HA3 0.625 4.585 3.960 -0.000 0.000 0.283 107 G C -1.130 173.619 174.900 -0.253 0.000 1.178 107 G CA -0.190 44.860 45.100 -0.084 0.000 0.837 107 G HN 0.327 nan 8.290 nan 0.000 0.518 108 F N 0.247 120.328 119.950 0.220 0.000 2.561 108 F HA 0.501 5.028 4.527 -0.000 0.000 0.313 108 F C 0.488 176.395 175.800 0.178 0.000 1.126 108 F CA -0.842 57.399 58.000 0.401 0.000 0.918 108 F CB 2.496 42.005 39.000 0.848 0.000 1.199 108 F HN 0.185 nan 8.300 nan 0.000 0.444 109 R N 3.386 124.022 120.500 0.228 0.000 2.393 109 R HA 0.758 5.098 4.340 -0.000 0.000 0.310 109 R C -1.483 174.948 176.300 0.219 0.000 0.968 109 R CA -0.673 55.387 56.100 -0.066 0.000 0.867 109 R CB 1.617 31.697 30.300 -0.368 0.000 1.124 109 R HN 0.647 nan 8.270 nan 0.000 0.450 110 F N -1.320 118.710 119.950 0.133 0.000 2.713 110 F HA 0.555 5.082 4.527 -0.000 0.000 0.311 110 F C -0.832 175.037 175.800 0.114 0.000 1.141 110 F CA -1.448 56.626 58.000 0.124 0.000 0.939 110 F CB 1.100 40.180 39.000 0.133 0.000 1.325 110 F HN 0.143 nan 8.300 nan 0.000 0.453 111 R N 1.295 121.977 120.500 0.305 0.000 2.540 111 R HA 0.837 5.177 4.340 -0.000 0.000 0.287 111 R C -1.006 175.432 176.300 0.229 0.000 0.980 111 R CA -1.117 55.093 56.100 0.183 0.000 0.966 111 R CB 2.330 32.686 30.300 0.095 0.000 1.106 111 R HN 0.761 nan 8.270 nan 0.000 0.480 112 V N -1.703 118.308 119.914 0.162 0.000 3.102 112 V HA 0.514 4.634 4.120 -0.000 0.000 0.312 112 V C -0.318 175.783 176.094 0.012 0.000 1.135 112 V CA -0.918 61.464 62.300 0.136 0.000 1.022 112 V CB 2.129 34.090 31.823 0.229 0.000 1.056 112 V HN 0.630 nan 8.190 nan 0.000 0.436 113 S N 0.694 116.394 115.700 0.001 0.000 2.416 113 S HA 0.205 4.675 4.470 -0.000 0.000 0.287 113 S C 0.981 175.541 174.600 -0.066 0.000 1.139 113 S CA 0.167 58.332 58.200 -0.058 0.000 1.058 113 S CB 0.338 63.516 63.200 -0.036 0.000 0.967 113 S HN 1.039 nan 8.310 nan 0.000 0.495 114 E N 3.420 123.502 120.200 -0.195 0.000 2.130 114 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 114 E C 0.904 177.477 176.600 -0.044 0.000 0.998 114 E CA 1.766 58.036 56.400 -0.216 0.000 0.806 114 E CB 0.086 29.430 29.700 -0.594 0.000 0.738 114 E HN 0.775 nan 8.360 nan 0.000 0.459 115 E N 0.491 120.651 120.200 -0.066 0.000 2.268 115 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 115 E C 1.289 177.889 176.600 0.001 0.000 0.995 115 E CA 0.969 57.353 56.400 -0.027 0.000 0.836 115 E CB 0.006 29.682 29.700 -0.040 0.000 0.763 115 E HN 0.378 nan 8.360 nan 0.000 0.491 116 E N 0.232 120.436 120.200 0.006 0.000 2.479 116 E HA 0.116 4.466 4.350 -0.000 0.000 0.193 116 E C -0.208 176.409 176.600 0.028 0.000 1.049 116 E CA -0.128 56.279 56.400 0.013 0.000 0.870 116 E CB 0.268 29.972 29.700 0.006 0.000 0.944 116 E HN 0.232 nan 8.360 nan 0.000 0.492 117 L N 1.451 122.705 121.223 0.052 0.000 2.312 117 L HA 0.352 4.692 4.340 -0.000 0.000 0.281 117 L C -0.166 176.719 176.870 0.024 0.000 1.070 117 L CA -0.562 54.311 54.840 0.054 0.000 0.805 117 L CB 1.287 43.412 42.059 0.110 0.000 1.174 117 L HN 0.036 nan 8.230 nan 0.000 0.434 118 L N 4.775 125.998 121.223 0.000 0.000 2.321 118 L HA 0.396 4.736 4.340 -0.000 0.000 0.272 118 L C -0.511 176.333 176.870 -0.043 0.000 1.050 118 L CA -0.317 54.516 54.840 -0.011 0.000 0.893 118 L CB 0.474 42.530 42.059 -0.005 0.000 1.272 118 L HN 0.520 nan 8.230 nan 0.000 0.435 119 L N 6.167 127.343 121.223 -0.078 0.000 2.360 119 L HA 0.353 4.693 4.340 -0.000 0.000 0.276 119 L C -1.817 175.002 176.870 -0.085 0.000 1.121 119 L CA -1.553 53.172 54.840 -0.191 0.000 0.845 119 L CB 0.553 42.385 42.059 -0.378 0.000 1.143 119 L HN 0.451 nan 8.230 nan 0.000 0.452 120 P HA 0.265 nan 4.420 nan 0.000 0.300 120 P C -1.461 175.965 177.300 0.210 0.000 1.356 120 P CA -0.631 62.507 63.100 0.064 0.000 0.823 120 P CB 1.094 32.825 31.700 0.052 0.000 0.934 127 Y N 1.379 121.788 120.300 0.182 0.000 2.536 127 Y HA 0.678 5.228 4.550 -0.000 0.000 0.347 127 Y C 0.473 176.487 175.900 0.191 0.000 1.000 127 Y CA -0.752 57.463 58.100 0.191 0.000 1.051 127 Y CB 2.134 40.597 38.460 0.005 0.000 1.259 127 Y HN 0.032 nan 8.280 nan 0.000 0.468 128 R N 1.157 121.804 120.500 0.245 0.000 2.673 128 R HA 0.313 4.653 4.340 -0.000 0.000 0.281 128 R C -2.052 174.192 176.300 -0.093 0.000 0.991 128 R CA -0.917 55.207 56.100 0.039 0.000 0.896 128 R CB 1.997 32.194 30.300 -0.171 0.000 1.201 128 R HN 0.680 nan 8.270 nan 0.000 0.457 129 W N 4.027 125.362 121.300 0.058 0.000 2.316 129 W HA 0.454 5.114 4.660 -0.000 0.000 0.308 129 W C -0.345 176.161 176.519 -0.021 0.000 1.106 129 W CA -0.317 57.046 57.345 0.029 0.000 1.262 129 W CB 0.795 30.257 29.460 0.004 0.000 1.233 129 W HN 0.139 nan 8.180 nan 0.000 0.447 130 L N 3.545 124.874 121.223 0.177 0.000 2.381 130 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 130 L C 0.745 177.679 176.870 0.107 0.000 0.997 130 L CA -1.069 53.809 54.840 0.063 0.000 0.818 130 L CB 2.109 44.132 42.059 -0.059 0.000 1.310 130 L HN 0.386 nan 8.230 nan 0.000 0.416 131 T N -1.911 112.677 114.554 0.058 0.000 2.813 131 T HA 0.021 4.371 4.350 -0.000 0.000 0.297 131 T C 1.262 175.998 174.700 0.059 0.000 1.036 131 T CA 0.077 62.232 62.100 0.091 0.000 1.044 131 T CB 1.484 70.378 68.868 0.044 0.000 0.993 131 T HN 0.632 nan 8.240 nan 0.000 0.535 132 S N 1.153 116.935 115.700 0.137 0.000 2.368 132 S HA -0.236 4.234 4.470 -0.000 0.000 0.226 132 S C 1.387 175.939 174.600 -0.081 0.000 1.044 132 S CA 2.340 60.509 58.200 -0.052 0.000 1.062 132 S CB -1.114 62.184 63.200 0.162 0.000 0.931 132 S HN 0.870 nan 8.310 nan 0.000 0.440 133 D N 1.135 121.532 120.400 -0.006 0.000 2.224 133 D HA 0.151 4.790 4.640 -0.000 0.000 0.205 133 D C 2.189 178.462 176.300 -0.045 0.000 0.965 133 D CA 0.987 54.978 54.000 -0.014 0.000 0.852 133 D CB -0.298 40.508 40.800 0.010 0.000 0.947 133 D HN 0.493 nan 8.370 nan 0.000 0.494 134 A N 1.142 123.928 122.820 -0.056 0.000 1.841 134 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 134 A C 2.152 179.663 177.584 -0.121 0.000 1.195 134 A CA 1.387 53.376 52.037 -0.079 0.000 0.611 134 A CB -0.928 18.030 19.000 -0.070 0.000 0.835 134 A HN 0.325 nan 8.150 nan 0.000 0.443 135 L N -1.326 119.799 121.223 -0.164 0.000 2.131 135 L HA -0.042 4.298 4.340 -0.000 0.000 0.210 135 L C 2.009 178.778 176.870 -0.168 0.000 1.092 135 L CA 1.685 56.399 54.840 -0.210 0.000 0.759 135 L CB -0.913 40.950 42.059 -0.327 0.000 0.903 135 L HN 0.264 nan 8.230 nan 0.000 0.435 136 L N 0.021 121.158 121.223 -0.142 0.000 2.291 136 L HA 0.049 4.389 4.340 -0.000 0.000 0.214 136 L C 2.697 179.531 176.870 -0.061 0.000 1.120 136 L CA 0.742 55.534 54.840 -0.079 0.000 0.799 136 L CB -0.651 41.385 42.059 -0.039 0.000 0.925 136 L HN 0.459 nan 8.230 nan 0.000 0.446 137 A N -1.340 121.438 122.820 -0.069 0.000 2.132 137 A HA 0.015 4.335 4.320 -0.000 0.000 0.213 137 A C 1.379 178.922 177.584 -0.068 0.000 1.154 137 A CA 0.199 52.201 52.037 -0.058 0.000 0.753 137 A CB -0.038 18.930 19.000 -0.053 0.000 0.826 137 A HN 0.241 nan 8.150 nan 0.000 0.469 138 S N 0.193 115.839 115.700 -0.090 0.000 2.545 138 S HA 0.270 4.740 4.470 -0.000 0.000 0.275 138 S C 0.137 174.696 174.600 -0.069 0.000 1.299 138 S CA -0.564 57.573 58.200 -0.104 0.000 1.048 138 S CB 0.508 63.608 63.200 -0.168 0.000 0.938 138 S HN 0.338 nan 8.310 nan 0.000 0.496 139 D N 3.035 123.401 120.400 -0.057 0.000 2.347 139 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 139 D C 0.822 177.124 176.300 0.004 0.000 0.985 139 D CA 0.582 54.569 54.000 -0.022 0.000 0.879 139 D CB 0.032 40.815 40.800 -0.028 0.000 0.919 139 D HN 0.480 nan 8.370 nan 0.000 0.526 140 N N -0.113 118.573 118.700 -0.023 0.000 2.254 140 N HA 0.027 4.767 4.740 -0.000 0.000 0.190 140 N C -0.121 175.515 175.510 0.210 0.000 1.107 140 N CA 0.065 53.135 53.050 0.033 0.000 0.869 140 N CB 1.484 40.010 38.487 0.064 0.000 0.983 140 N HN -0.001 nan 8.380 nan 0.000 0.487 141 V N 2.510 122.470 119.914 0.077 0.000 2.432 141 V HA 0.030 4.150 4.120 -0.000 0.000 0.271 141 V C 0.644 176.761 176.094 0.039 0.000 1.046 141 V CA -0.658 61.676 62.300 0.057 0.000 0.945 141 V CB 0.880 32.667 31.823 -0.060 0.000 0.992 141 V HN 0.287 nan 8.190 nan 0.000 0.471 142 H N 3.739 122.680 119.070 -0.215 0.000 2.790 142 H HA 0.159 4.715 4.556 -0.000 0.000 0.358 142 H C 1.253 176.417 175.328 -0.273 0.000 1.103 142 H CA 0.399 56.214 56.048 -0.388 0.000 1.426 142 H CB 1.737 30.944 29.762 -0.925 0.000 1.424 142 H HN 0.751 nan 8.280 nan 0.000 0.599 143 A N 4.640 127.157 122.820 -0.504 0.000 1.948 143 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 143 A C 2.086 179.589 177.584 -0.135 0.000 1.177 143 A CA 1.797 53.674 52.037 -0.267 0.000 0.636 143 A CB -0.294 18.510 19.000 -0.327 0.000 0.815 143 A HN 0.800 nan 8.150 nan 0.000 0.449 144 N N 0.023 118.734 118.700 0.017 0.000 2.223 144 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 144 N C 1.849 177.125 175.510 -0.390 0.000 1.016 144 N CA 1.575 54.422 53.050 -0.339 0.000 0.863 144 N CB -0.409 37.662 38.487 -0.693 0.000 0.983 144 N HN 0.456 nan 8.380 nan 0.000 0.429 145 S N 0.394 116.032 115.700 -0.104 0.000 2.406 145 S HA 0.126 4.596 4.470 -0.000 0.000 0.224 145 S C 1.817 176.495 174.600 0.130 0.000 1.030 145 S CA 0.192 58.438 58.200 0.076 0.000 0.958 145 S CB 0.307 63.614 63.200 0.178 0.000 0.811 145 S HN 0.298 nan 8.310 nan 0.000 0.489 146 R N 1.490 122.012 120.500 0.038 0.000 2.105 146 R HA -0.044 4.296 4.340 -0.000 0.000 0.239 146 R C 2.462 178.815 176.300 0.089 0.000 1.135 146 R CA 1.203 57.362 56.100 0.100 0.000 0.967 146 R CB -0.559 29.736 30.300 -0.007 0.000 0.861 146 R HN 0.385 nan 8.270 nan 0.000 0.442 147 A N 0.824 123.568 122.820 -0.127 0.000 1.986 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 147 A C 1.627 179.065 177.584 -0.243 0.000 1.171 147 A CA 1.342 53.278 52.037 -0.168 0.000 0.640 147 A CB -0.713 18.154 19.000 -0.222 0.000 0.811 147 A HN 0.318 nan 8.150 nan 0.000 0.451 148 Y N -1.645 118.417 120.300 -0.397 0.000 2.403 148 Y HA -0.105 4.445 4.550 -0.000 0.000 0.291 148 Y C 1.289 176.837 175.900 -0.586 0.000 1.143 148 Y CA 0.967 58.651 58.100 -0.693 0.000 1.257 148 Y CB -0.529 37.346 38.460 -0.975 0.000 0.984 148 Y HN 0.396 nan 8.280 nan 0.000 0.550 149 F N -1.399 118.570 119.950 0.031 0.000 2.661 149 F HA 0.291 4.818 4.527 -0.000 0.000 0.306 149 F C -0.015 175.807 175.800 0.037 0.000 1.094 149 F CA -0.368 57.633 58.000 0.002 0.000 1.254 149 F CB 0.119 39.065 39.000 -0.090 0.000 1.040 149 F HN -0.278 nan 8.300 nan 0.000 0.562 150 L N -0.164 121.163 121.223 0.173 0.000 2.307 150 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 150 L C 1.333 178.275 176.870 0.120 0.000 1.023 150 L CA -0.644 54.274 54.840 0.130 0.000 0.810 150 L CB 1.700 43.818 42.059 0.098 0.000 1.231 150 L HN 0.074 nan 8.230 nan 0.000 0.423 151 A N 1.889 124.767 122.820 0.096 0.000 1.933 151 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 151 A C 2.058 179.675 177.584 0.056 0.000 1.175 151 A CA 1.265 53.347 52.037 0.075 0.000 0.628 151 A CB -0.275 18.762 19.000 0.062 0.000 0.814 151 A HN 0.880 nan 8.150 nan 0.000 0.444 152 E N 0.443 120.675 120.200 0.053 0.000 2.038 152 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 152 E C 1.473 178.097 176.600 0.040 0.000 1.000 152 E CA 1.411 57.833 56.400 0.037 0.000 0.803 152 E CB -0.161 29.559 29.700 0.034 0.000 0.750 152 E HN 0.420 nan 8.360 nan 0.000 0.448 153 K N 0.357 120.806 120.400 0.082 0.000 2.362 153 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 153 K C 2.084 178.728 176.600 0.072 0.000 1.046 153 K CA 0.492 56.852 56.287 0.122 0.000 0.952 153 K CB -0.194 32.445 32.500 0.231 0.000 0.753 153 K HN 0.165 nan 8.250 nan 0.000 0.466 154 R N 1.056 121.591 120.500 0.059 0.000 2.240 154 R HA -0.008 4.332 4.340 -0.000 0.000 0.203 154 R C 0.459 176.664 176.300 -0.158 0.000 1.011 154 R CA 0.464 56.525 56.100 -0.064 0.000 1.007 154 R CB -0.190 30.113 30.300 0.004 0.000 0.911 154 R HN 0.200 nan 8.270 nan 0.000 0.468 155 T N -1.467 113.030 114.554 -0.095 0.000 2.834 155 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 155 T C 1.170 175.792 174.700 -0.131 0.000 0.966 155 T CA 0.257 62.299 62.100 -0.096 0.000 1.141 155 T CB 1.457 70.294 68.868 -0.051 0.000 0.905 155 T HN 0.392 nan 8.240 nan 0.000 0.535 156 G N 1.880 110.596 108.800 -0.139 0.000 2.176 156 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 156 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 156 G C 0.105 174.875 174.900 -0.216 0.000 0.979 156 G CA -0.154 44.861 45.100 -0.141 0.000 0.641 156 G HN 1.013 nan 8.290 nan 0.000 0.530 157 V N 2.732 122.441 119.914 -0.342 0.000 2.439 157 V HA 0.347 4.467 4.120 -0.000 0.000 0.271 157 V C -1.380 174.499 176.094 -0.358 0.000 1.040 157 V CA -1.062 60.924 62.300 -0.524 0.000 1.002 157 V CB 1.042 32.253 31.823 -1.021 0.000 1.000 157 V HN 0.158 nan 8.190 nan 0.000 0.477 158 P HA 0.264 nan 4.420 nan 0.000 0.267 158 P C 0.907 178.168 177.300 -0.064 0.000 1.209 158 P CA 1.028 64.058 63.100 -0.117 0.000 0.763 158 P CB 0.642 32.309 31.700 -0.056 0.000 0.816 159 G N 1.661 110.469 108.800 0.012 0.000 2.175 159 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 159 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 159 G C -0.110 174.785 174.900 -0.008 0.000 0.982 159 G CA -0.367 44.832 45.100 0.166 0.000 0.641 159 G HN 0.452 nan 8.290 nan 0.000 0.527 160 L N 0.000 121.134 121.223 -0.148 0.000 2.949 160 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 160 L CA 0.000 54.721 54.840 -0.198 0.000 0.813 160 L CB 0.000 41.850 42.059 -0.348 0.000 0.961 160 L HN 0.000 nan 8.230 nan 0.000 0.502