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 1prt_1_A DATA FIRST_RESID 2 DATA SEQUENCE DPPATVYRYD SRPPEDVFQN GFTAWGNNDN VLEHLTGRSc QVGSSNSAFV DATA SEQUENCE STSSSRRYTE VYLEHRMQEA VEAERAGRGT GHFIGYIYEV RADNNFYGAA DATA SEQUENCE SSYFEYVDTY GDNAGRILAG ALATYQSEYL AHRRIPPENI RRVTRVYHNG DATA SEQUENCE ITGETTTTEY SNARYVSQQT RANPNPYTSR RSVASIVGTL VRMAPVVGAc DATA SEQUENCE MARQAESSEX XXXXXXXXXE AMVLVYYESI AYSF 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.338 176.300 0.063 0.000 2.045 2 D CA 0.000 54.033 54.000 0.054 0.000 0.868 2 D CB 0.000 40.820 40.800 0.033 0.000 0.688 3 P HA 0.211 nan 4.420 nan 0.000 0.267 3 P C -2.428 174.855 177.300 -0.028 0.000 1.205 3 P CA -0.842 62.300 63.100 0.069 0.000 0.765 3 P CB -0.087 31.655 31.700 0.071 0.000 0.828 4 P HA 0.020 nan 4.420 nan 0.000 0.272 4 P C -0.217 176.953 177.300 -0.218 0.000 1.223 4 P CA -0.048 62.946 63.100 -0.177 0.000 0.784 4 P CB 1.149 32.669 31.700 -0.300 0.000 0.923 5 A N 2.554 125.270 122.820 -0.173 0.000 2.014 5 A HA 0.149 4.470 4.320 0.002 0.000 0.210 5 A C 0.864 178.295 177.584 -0.255 0.000 1.188 5 A CA 0.987 52.910 52.037 -0.189 0.000 0.731 5 A CB -0.573 18.359 19.000 -0.114 0.000 0.858 5 A HN 0.587 nan 8.150 nan 0.000 0.464 6 T N 0.658 115.075 114.554 -0.229 0.000 2.794 6 T HA 0.554 4.905 4.350 0.002 0.000 0.280 6 T C -0.358 174.130 174.700 -0.354 0.000 0.987 6 T CA -0.082 61.839 62.100 -0.298 0.000 0.993 6 T CB 1.461 70.191 68.868 -0.230 0.000 0.939 6 T HN 0.670 nan 8.240 nan 0.000 0.449 7 V N 0.505 120.145 119.914 -0.456 0.000 3.102 7 V HA 0.831 4.952 4.120 0.002 0.000 0.312 7 V C -1.726 174.059 176.094 -0.515 0.000 1.135 7 V CA -1.217 60.908 62.300 -0.292 0.000 1.022 7 V CB 1.417 33.178 31.823 -0.103 0.000 1.056 7 V HN 0.783 nan 8.190 nan 0.000 0.436 8 Y N 0.676 121.034 120.300 0.097 0.000 2.621 8 Y HA 0.947 5.498 4.550 0.002 0.000 0.334 8 Y C 0.147 176.147 175.900 0.166 0.000 1.074 8 Y CA -0.958 57.229 58.100 0.145 0.000 1.149 8 Y CB 1.851 40.395 38.460 0.140 0.000 1.302 8 Y HN 0.870 nan 8.280 nan 0.000 0.501 9 R N 0.927 121.637 120.500 0.351 0.000 2.542 9 R HA 0.281 4.622 4.340 0.002 0.000 0.284 9 R C -2.313 174.209 176.300 0.369 0.000 1.167 9 R CA -0.749 55.497 56.100 0.244 0.000 1.000 9 R CB 0.173 30.467 30.300 -0.009 0.000 1.229 9 R HN 0.641 nan 8.270 nan 0.000 0.416 10 Y N 3.357 123.811 120.300 0.256 0.000 2.301 10 Y HA 0.671 5.222 4.550 0.003 0.000 0.325 10 Y C -0.780 175.305 175.900 0.309 0.000 1.203 10 Y CA 0.102 58.387 58.100 0.307 0.000 1.255 10 Y CB 1.150 39.801 38.460 0.319 0.000 1.232 10 Y HN 0.707 nan 8.280 nan 0.000 0.501 11 D N 1.318 121.386 120.400 -0.553 0.000 2.648 11 D HA 0.117 4.759 4.640 0.002 0.000 0.244 11 D C -0.501 175.586 176.300 -0.355 0.000 1.244 11 D CA 0.140 53.959 54.000 -0.300 0.000 0.772 11 D CB 2.030 42.911 40.800 0.134 0.000 1.379 11 D HN 0.575 nan 8.370 nan 0.000 0.428 12 S N 0.579 116.203 115.700 -0.126 0.000 2.524 12 S HA 0.236 4.708 4.470 0.002 0.000 0.215 12 S C 0.854 175.439 174.600 -0.025 0.000 0.986 12 S CA -0.259 57.955 58.200 0.023 0.000 0.911 12 S CB 0.400 63.654 63.200 0.090 0.000 0.805 12 S HN 0.269 nan 8.310 nan 0.000 0.501 13 R N 3.070 123.495 120.500 -0.125 0.000 2.438 13 R HA 0.353 4.695 4.340 0.002 0.000 0.287 13 R C -2.561 173.349 176.300 -0.648 0.000 1.077 13 R CA -1.714 54.233 56.100 -0.254 0.000 1.034 13 R CB 0.455 30.642 30.300 -0.188 0.000 0.993 13 R HN 0.319 nan 8.270 nan 0.000 0.459 14 P HA 0.197 nan 4.420 nan 0.000 0.279 14 P C -2.417 174.540 177.300 -0.571 0.000 1.252 14 P CA -1.896 60.635 63.100 -0.948 0.000 0.811 14 P CB 1.146 32.595 31.700 -0.419 0.000 1.035 15 P HA -0.234 nan 4.420 nan 0.000 0.216 15 P C 1.648 178.556 177.300 -0.652 0.000 1.154 15 P CA 1.841 64.413 63.100 -0.881 0.000 0.865 15 P CB -0.231 30.756 31.700 -1.188 0.000 0.789 16 E N 0.321 120.274 120.200 -0.412 0.000 2.171 16 E HA -0.245 4.106 4.350 0.002 0.000 0.197 16 E C 1.254 177.758 176.600 -0.160 0.000 0.997 16 E CA 1.899 58.164 56.400 -0.225 0.000 0.810 16 E CB -1.045 28.560 29.700 -0.159 0.000 0.738 16 E HN 0.434 nan 8.360 nan 0.000 0.467 17 D N 1.037 121.317 120.400 -0.200 0.000 2.431 17 D HA -0.041 4.600 4.640 0.002 0.000 0.235 17 D C 2.237 178.418 176.300 -0.198 0.000 0.980 17 D CA 0.425 54.326 54.000 -0.164 0.000 0.912 17 D CB -0.591 40.114 40.800 -0.158 0.000 1.056 17 D HN 0.150 nan 8.370 nan 0.000 0.494 18 V N 0.877 120.613 119.914 -0.296 0.000 2.282 18 V HA -0.244 3.877 4.120 0.002 0.000 0.249 18 V C 2.437 178.479 176.094 -0.086 0.000 1.057 18 V CA 1.450 63.495 62.300 -0.424 0.000 1.032 18 V CB -0.789 30.611 31.823 -0.705 0.000 0.645 18 V HN 0.051 nan 8.190 nan 0.000 0.447 19 F N 0.003 119.860 119.950 -0.154 0.000 2.365 19 F HA -0.072 4.456 4.527 0.002 0.000 0.300 19 F C 2.421 178.175 175.800 -0.077 0.000 1.090 19 F CA 0.780 58.741 58.000 -0.065 0.000 1.408 19 F CB -0.743 38.256 39.000 -0.001 0.000 1.060 19 F HN 0.278 nan 8.300 nan 0.000 0.534 20 Q N -0.309 119.544 119.800 0.088 0.000 2.339 20 Q HA 0.062 4.404 4.340 0.002 0.000 0.205 20 Q C 0.549 176.528 176.000 -0.035 0.000 0.925 20 Q CA 0.712 56.527 55.803 0.019 0.000 0.898 20 Q CB -0.210 28.526 28.738 -0.002 0.000 1.013 20 Q HN 0.495 nan 8.270 nan 0.000 0.504 21 N N -0.445 118.201 118.700 -0.091 0.000 2.390 21 N HA 0.179 4.920 4.740 0.002 0.000 0.259 21 N C 0.767 176.162 175.510 -0.192 0.000 1.395 21 N CA 0.521 53.500 53.050 -0.117 0.000 0.852 21 N CB 0.788 39.215 38.487 -0.099 0.000 1.371 21 N HN 0.105 nan 8.380 nan 0.000 0.491 22 G N 1.587 110.225 108.800 -0.271 0.000 2.568 22 G HA2 -0.308 3.654 3.960 0.002 0.000 0.334 22 G HA3 -0.308 3.654 3.960 0.002 0.000 0.334 22 G C -0.743 173.779 174.900 -0.630 0.000 1.348 22 G CA 0.410 45.248 45.100 -0.437 0.000 0.949 22 G HN 0.277 nan 8.290 nan 0.000 0.532 23 F N -0.328 119.561 119.950 -0.102 0.000 2.563 23 F HA 0.656 5.185 4.527 0.003 0.000 0.316 23 F C 0.448 176.182 175.800 -0.109 0.000 1.076 23 F CA -0.493 57.434 58.000 -0.121 0.000 0.921 23 F CB 2.687 41.603 39.000 -0.141 0.000 1.209 23 F HN 0.446 nan 8.300 nan 0.000 0.462 24 T N 1.467 116.067 114.554 0.077 0.000 2.848 24 T HA 0.671 5.022 4.350 0.002 0.000 0.285 24 T C -0.173 174.504 174.700 -0.038 0.000 0.995 24 T CA -0.755 61.346 62.100 0.001 0.000 0.970 24 T CB 1.597 70.462 68.868 -0.004 0.000 0.976 24 T HN 0.830 nan 8.240 nan 0.000 0.441 25 A N 2.293 125.068 122.820 -0.075 0.000 2.507 25 A HA 0.168 4.489 4.320 0.002 0.000 0.235 25 A C 1.113 178.721 177.584 0.040 0.000 1.070 25 A CA -0.129 51.858 52.037 -0.083 0.000 0.768 25 A CB 0.055 19.004 19.000 -0.086 0.000 1.011 25 A HN 0.963 nan 8.150 nan 0.000 0.502 26 W N 1.344 122.649 121.300 0.009 0.000 2.350 26 W HA 0.101 4.762 4.660 0.002 0.000 0.289 26 W C 1.143 177.661 176.519 -0.002 0.000 1.215 26 W CA 1.576 58.924 57.345 0.005 0.000 1.236 26 W CB -0.904 28.559 29.460 0.004 0.000 1.130 26 W HN 0.991 nan 8.180 nan 0.000 0.541 27 G N -1.780 107.156 108.800 0.227 0.000 2.578 27 G HA2 0.072 4.034 3.960 0.002 0.000 0.302 27 G HA3 0.072 4.034 3.960 0.002 0.000 0.302 27 G C -0.108 174.836 174.900 0.074 0.000 1.243 27 G CA -0.426 44.748 45.100 0.123 0.000 0.843 27 G HN -0.069 nan 8.290 nan 0.000 0.486 28 N N 0.089 118.829 118.700 0.065 0.000 2.325 28 N HA 0.058 4.800 4.740 0.002 0.000 0.182 28 N C 0.609 176.171 175.510 0.087 0.000 1.088 28 N CA -0.319 52.765 53.050 0.057 0.000 0.879 28 N CB 0.279 38.797 38.487 0.051 0.000 0.983 28 N HN 0.324 nan 8.380 nan 0.000 0.471 29 N N 2.151 120.916 118.700 0.108 0.000 2.412 29 N HA -0.101 4.640 4.740 0.002 0.000 0.279 29 N C -0.532 175.096 175.510 0.196 0.000 1.287 29 N CA 0.509 53.640 53.050 0.135 0.000 0.948 29 N CB 0.221 38.788 38.487 0.133 0.000 1.255 29 N HN 0.292 nan 8.380 nan 0.000 0.485 30 D N 1.536 122.058 120.400 0.204 0.000 2.525 30 D HA -0.033 4.608 4.640 0.002 0.000 0.229 30 D C -0.276 176.294 176.300 0.450 0.000 1.202 30 D CA -0.481 53.715 54.000 0.327 0.000 0.828 30 D CB -0.656 40.254 40.800 0.184 0.000 1.008 30 D HN 0.355 nan 8.370 nan 0.000 0.493 31 N N 0.484 119.354 118.700 0.284 0.000 2.399 31 N HA 0.006 4.748 4.740 0.002 0.000 0.259 31 N C 1.291 176.861 175.510 0.099 0.000 1.160 31 N CA -0.274 52.880 53.050 0.174 0.000 0.946 31 N CB 1.231 39.779 38.487 0.101 0.000 1.156 31 N HN -0.204 nan 8.380 nan 0.000 0.489 32 V N 4.117 124.050 119.914 0.032 0.000 2.636 32 V HA -0.251 3.870 4.120 0.002 0.000 0.258 32 V C 1.924 177.854 176.094 -0.274 0.000 1.092 32 V CA 1.457 63.659 62.300 -0.163 0.000 1.110 32 V CB -0.764 30.980 31.823 -0.132 0.000 0.685 32 V HN 0.763 nan 8.190 nan 0.000 0.481 33 L N -0.760 120.228 121.223 -0.392 0.000 2.253 33 L HA 0.030 4.372 4.340 0.002 0.000 0.205 33 L C 2.522 179.315 176.870 -0.128 0.000 1.078 33 L CA 1.037 55.642 54.840 -0.391 0.000 0.805 33 L CB -0.092 41.525 42.059 -0.736 0.000 0.963 33 L HN 0.359 nan 8.230 nan 0.000 0.459 34 E N -0.795 119.371 120.200 -0.058 0.000 2.110 34 E HA -0.307 4.044 4.350 0.002 0.000 0.193 34 E C 1.766 178.401 176.600 0.059 0.000 0.988 34 E CA 1.544 57.957 56.400 0.022 0.000 0.804 34 E CB -0.183 29.547 29.700 0.051 0.000 0.745 34 E HN 0.603 nan 8.360 nan 0.000 0.458 35 H N 0.394 119.442 119.070 -0.036 0.000 2.261 35 H HA -0.112 4.445 4.556 0.002 0.000 0.301 35 H C 2.041 177.320 175.328 -0.081 0.000 1.067 35 H CA 1.231 57.254 56.048 -0.041 0.000 1.297 35 H CB 0.059 29.751 29.762 -0.117 0.000 1.377 35 H HN -0.010 nan 8.280 nan 0.000 0.492 36 L N 0.098 121.389 121.223 0.113 0.000 2.189 36 L HA -0.162 4.180 4.340 0.002 0.000 0.214 36 L C 2.501 179.370 176.870 -0.001 0.000 1.097 36 L CA 1.986 56.830 54.840 0.007 0.000 0.764 36 L CB -0.706 41.278 42.059 -0.125 0.000 0.900 36 L HN 0.388 nan 8.230 nan 0.000 0.436 37 T N -1.822 112.740 114.554 0.014 0.000 3.107 37 T HA 0.255 4.607 4.350 0.002 0.000 0.249 37 T C 1.434 176.167 174.700 0.054 0.000 1.096 37 T CA 0.736 62.859 62.100 0.038 0.000 1.012 37 T CB -0.142 68.754 68.868 0.047 0.000 0.977 37 T HN 0.566 nan 8.240 nan 0.000 0.527 38 G N 1.521 110.339 108.800 0.030 0.000 2.205 38 G HA2 -0.331 3.631 3.960 0.002 0.000 0.261 38 G HA3 -0.331 3.631 3.960 0.002 0.000 0.261 38 G C 0.970 175.880 174.900 0.018 0.000 0.980 38 G CA 0.765 45.871 45.100 0.009 0.000 0.632 38 G HN 0.551 nan 8.290 nan 0.000 0.533 39 R N 1.240 121.762 120.500 0.038 0.000 2.096 39 R HA -0.016 4.325 4.340 0.002 0.000 0.235 39 R C 2.574 178.893 176.300 0.031 0.000 1.127 39 R CA 2.130 58.255 56.100 0.042 0.000 0.968 39 R CB -0.293 30.041 30.300 0.057 0.000 0.861 39 R HN 0.666 nan 8.270 nan 0.000 0.440 40 S N -1.734 113.988 115.700 0.038 0.000 2.710 40 S HA 0.058 4.530 4.470 0.002 0.000 0.224 40 S C 0.998 175.660 174.600 0.104 0.000 0.948 40 S CA -0.219 58.019 58.200 0.062 0.000 0.949 40 S CB 0.147 63.410 63.200 0.104 0.000 0.778 40 S HN 0.378 nan 8.310 nan 0.000 0.498 41 c N 0.110 118.762 118.600 0.086 0.000 3.882 41 c HA 0.369 4.940 4.570 0.002 0.000 0.340 41 c C 0.850 174.965 174.090 0.041 0.000 1.563 41 c CA -0.676 55.800 56.329 0.245 0.000 1.870 41 c CB -0.857 41.793 42.510 0.233 0.000 2.795 41 c HN 0.677 nan 8.230 nan 0.000 0.692 42 Q N 1.453 121.242 119.800 -0.018 0.000 2.428 42 Q HA 0.193 4.534 4.340 0.002 0.000 0.276 42 Q C -0.266 175.666 176.000 -0.113 0.000 1.059 42 Q CA 0.464 56.236 55.803 -0.051 0.000 0.923 42 Q CB 0.789 29.508 28.738 -0.032 0.000 1.283 42 Q HN 0.360 nan 8.270 nan 0.000 0.447 43 V N 3.344 123.201 119.914 -0.096 0.000 2.458 43 V HA 0.173 4.295 4.120 0.002 0.000 0.287 43 V C 1.248 177.273 176.094 -0.115 0.000 1.009 43 V CA 1.150 63.379 62.300 -0.119 0.000 1.091 43 V CB -0.244 31.535 31.823 -0.074 0.000 0.960 43 V HN 1.096 nan 8.190 nan 0.000 0.476 44 G N 3.939 112.645 108.800 -0.157 0.000 2.132 44 G HA2 -0.229 3.733 3.960 0.002 0.000 0.234 44 G HA3 -0.229 3.733 3.960 0.002 0.000 0.234 44 G C 0.466 175.302 174.900 -0.107 0.000 0.989 44 G CA 0.323 45.350 45.100 -0.122 0.000 0.676 44 G HN 1.266 nan 8.290 nan 0.000 0.522 45 S N -0.624 114.997 115.700 -0.132 0.000 3.078 45 S HA 0.444 4.915 4.470 0.002 0.000 0.248 45 S C 0.470 175.006 174.600 -0.107 0.000 0.857 45 S CA 0.886 59.035 58.200 -0.086 0.000 1.139 45 S CB -0.110 63.065 63.200 -0.041 0.000 1.186 45 S HN 0.768 nan 8.310 nan 0.000 0.567 46 S N 3.553 119.107 115.700 -0.243 0.000 2.448 46 S HA 0.366 4.837 4.470 0.002 0.000 0.279 46 S C 0.501 175.034 174.600 -0.113 0.000 1.195 46 S CA -0.464 57.536 58.200 -0.333 0.000 1.051 46 S CB 0.506 63.034 63.200 -1.120 0.000 0.948 46 S HN 0.767 nan 8.310 nan 0.000 0.493 47 N N -0.217 118.559 118.700 0.127 0.000 1.926 47 N HA -0.018 4.723 4.740 0.002 0.000 0.221 47 N C -0.239 175.407 175.510 0.226 0.000 1.410 47 N CA -0.335 52.816 53.050 0.169 0.000 0.711 47 N CB -0.167 38.369 38.487 0.081 0.000 1.126 47 N HN 0.407 nan 8.380 nan 0.000 0.546 48 S N 0.516 116.391 115.700 0.291 0.000 2.563 48 S HA 0.362 4.833 4.470 0.002 0.000 0.294 48 S C 0.913 175.653 174.600 0.234 0.000 1.279 48 S CA 0.106 58.485 58.200 0.298 0.000 1.069 48 S CB 0.139 63.504 63.200 0.276 0.000 0.828 48 S HN 0.500 nan 8.310 nan 0.000 0.497 49 A N 5.574 128.474 122.820 0.134 0.000 3.019 49 A HA 0.505 4.826 4.320 0.002 0.000 0.262 49 A C -0.499 176.813 177.584 -0.454 0.000 1.509 49 A CA -0.341 51.615 52.037 -0.135 0.000 1.159 49 A CB -0.847 18.062 19.000 -0.152 0.000 1.042 49 A HN 0.674 nan 8.150 nan 0.000 0.641 50 F N -1.580 118.412 119.950 0.070 0.000 2.581 50 F HA 0.422 4.951 4.527 0.003 0.000 0.311 50 F C -0.326 175.460 175.800 -0.023 0.000 1.113 50 F CA -0.830 57.187 58.000 0.027 0.000 0.935 50 F CB 2.327 41.380 39.000 0.089 0.000 1.232 50 F HN -0.157 nan 8.300 nan 0.000 0.445 51 V N 2.215 122.179 119.914 0.083 0.000 2.328 51 V HA 0.315 4.437 4.120 0.002 0.000 0.278 51 V C 0.160 176.233 176.094 -0.035 0.000 1.021 51 V CA -0.704 61.552 62.300 -0.074 0.000 0.838 51 V CB 1.251 32.976 31.823 -0.162 0.000 0.999 51 V HN 0.789 nan 8.190 nan 0.000 0.447 52 S N 4.338 120.022 115.700 -0.026 0.000 2.549 52 S HA 0.489 4.960 4.470 0.002 0.000 0.283 52 S C 0.271 174.864 174.600 -0.012 0.000 1.320 52 S CA 0.233 58.449 58.200 0.025 0.000 1.058 52 S CB 0.290 63.515 63.200 0.041 0.000 0.882 52 S HN 1.113 nan 8.310 nan 0.000 0.498 53 T N 0.887 115.492 114.554 0.085 0.000 2.816 53 T HA 0.684 5.035 4.350 0.002 0.000 0.299 53 T C -0.832 174.008 174.700 0.233 0.000 1.230 53 T CA -0.822 61.369 62.100 0.152 0.000 1.007 53 T CB 1.565 70.566 68.868 0.221 0.000 1.289 53 T HN 0.571 nan 8.240 nan 0.000 0.508 54 S N -0.069 115.795 115.700 0.274 0.000 2.571 54 S HA 0.491 4.962 4.470 0.002 0.000 0.284 54 S C 0.866 175.649 174.600 0.304 0.000 1.128 54 S CA -0.037 58.339 58.200 0.294 0.000 0.970 54 S CB 1.480 64.875 63.200 0.326 0.000 1.039 54 S HN 1.364 nan 8.310 nan 0.000 0.485 55 S N 2.663 118.501 115.700 0.230 0.000 2.660 55 S HA 0.131 4.603 4.470 0.002 0.000 0.228 55 S C 0.593 175.320 174.600 0.211 0.000 0.966 55 S CA 0.088 58.368 58.200 0.133 0.000 0.940 55 S CB -0.234 62.919 63.200 -0.077 0.000 0.773 55 S HN 0.636 nan 8.310 nan 0.000 0.535 56 S N 0.912 116.728 115.700 0.194 0.000 2.594 56 S HA 0.424 4.895 4.470 0.002 0.000 0.322 56 S C 0.767 175.311 174.600 -0.094 0.000 1.085 56 S CA -0.938 57.295 58.200 0.056 0.000 1.116 56 S CB 1.038 64.272 63.200 0.055 0.000 0.979 56 S HN 0.512 nan 8.310 nan 0.000 0.465 57 R N 3.157 123.339 120.500 -0.530 0.000 2.081 57 R HA -0.073 4.269 4.340 0.002 0.000 0.235 57 R C 2.158 178.292 176.300 -0.276 0.000 1.131 57 R CA 1.407 57.018 56.100 -0.815 0.000 0.960 57 R CB -0.201 29.428 30.300 -1.119 0.000 0.856 57 R HN 0.581 nan 8.270 nan 0.000 0.436 58 R N -0.184 120.217 120.500 -0.164 0.000 2.103 58 R HA -0.224 4.117 4.340 0.002 0.000 0.242 58 R C 1.975 178.275 176.300 0.001 0.000 1.142 58 R CA 1.896 57.959 56.100 -0.060 0.000 0.960 58 R CB -1.051 29.231 30.300 -0.029 0.000 0.858 58 R HN 0.371 nan 8.270 nan 0.000 0.439 59 Y N 0.885 121.127 120.300 -0.097 0.000 2.114 59 Y HA -0.226 4.325 4.550 0.002 0.000 0.284 59 Y C 2.265 178.159 175.900 -0.010 0.000 1.143 59 Y CA 2.409 60.455 58.100 -0.091 0.000 1.135 59 Y CB -0.875 37.503 38.460 -0.137 0.000 0.980 59 Y HN 0.328 nan 8.280 nan 0.000 0.499 60 T N -1.926 112.592 114.554 -0.060 0.000 2.746 60 T HA -0.184 4.168 4.350 0.002 0.000 0.267 60 T C 1.702 176.404 174.700 0.003 0.000 1.039 60 T CA 1.543 63.635 62.100 -0.013 0.000 1.142 60 T CB -0.556 68.422 68.868 0.183 0.000 0.866 60 T HN 0.462 nan 8.240 nan 0.000 0.444 61 E N 0.836 121.029 120.200 -0.012 0.000 2.070 61 E HA -0.115 4.236 4.350 0.002 0.000 0.197 61 E C 2.399 178.976 176.600 -0.038 0.000 1.004 61 E CA 1.413 57.809 56.400 -0.007 0.000 0.805 61 E CB -0.424 29.259 29.700 -0.028 0.000 0.744 61 E HN 0.376 nan 8.360 nan 0.000 0.451 62 V N 0.786 120.673 119.914 -0.044 0.000 2.358 62 V HA -0.257 3.865 4.120 0.002 0.000 0.246 62 V C 2.064 178.185 176.094 0.046 0.000 1.047 62 V CA 1.718 64.020 62.300 0.003 0.000 1.035 62 V CB -0.633 31.213 31.823 0.038 0.000 0.658 62 V HN 0.296 nan 8.190 nan 0.000 0.452 63 Y N 0.726 120.879 120.300 -0.244 0.000 2.070 63 Y HA -0.245 4.306 4.550 0.002 0.000 0.280 63 Y C 2.350 178.071 175.900 -0.298 0.000 1.148 63 Y CA 1.739 59.648 58.100 -0.318 0.000 1.125 63 Y CB -0.641 37.508 38.460 -0.517 0.000 0.975 63 Y HN 0.181 nan 8.280 nan 0.000 0.492 64 L N 0.238 121.207 121.223 -0.424 0.000 1.990 64 L HA -0.279 4.062 4.340 0.002 0.000 0.213 64 L C 2.526 179.222 176.870 -0.291 0.000 1.072 64 L CA 2.337 56.992 54.840 -0.307 0.000 0.755 64 L CB -0.670 41.468 42.059 0.133 0.000 0.889 64 L HN 0.406 nan 8.230 nan 0.000 0.432 65 E N -1.112 118.947 120.200 -0.236 0.000 2.147 65 E HA -0.310 4.042 4.350 0.002 0.000 0.199 65 E C 1.955 178.232 176.600 -0.538 0.000 1.005 65 E CA 1.805 57.993 56.400 -0.353 0.000 0.810 65 E CB -0.074 29.416 29.700 -0.351 0.000 0.736 65 E HN 0.661 nan 8.360 nan 0.000 0.460 66 H N -0.966 117.914 119.070 -0.317 0.000 2.465 66 H HA 0.102 4.659 4.556 0.002 0.000 0.289 66 H C 2.148 177.228 175.328 -0.414 0.000 1.022 66 H CA 0.586 56.452 56.048 -0.303 0.000 1.340 66 H CB 0.274 29.924 29.762 -0.186 0.000 1.437 66 H HN 0.052 nan 8.280 nan 0.000 0.539 67 R N 0.773 120.977 120.500 -0.495 0.000 2.096 67 R HA -0.103 4.238 4.340 0.002 0.000 0.235 67 R C 2.335 178.142 176.300 -0.822 0.000 1.127 67 R CA 0.649 56.398 56.100 -0.585 0.000 0.968 67 R CB -0.663 29.237 30.300 -0.668 0.000 0.861 67 R HN 0.398 nan 8.270 nan 0.000 0.440 68 M N 0.467 119.346 119.600 -1.202 0.000 2.067 68 M HA -0.176 4.306 4.480 0.002 0.000 0.260 68 M C 1.977 177.863 176.300 -0.690 0.000 1.069 68 M CA 1.684 56.150 55.300 -1.390 0.000 1.117 68 M CB -0.145 31.809 32.600 -1.075 0.000 1.334 68 M HN -0.034 nan 8.290 nan 0.000 0.407 69 Q N 0.726 120.211 119.800 -0.525 0.000 2.234 69 Q HA -0.218 4.124 4.340 0.002 0.000 0.206 69 Q C 1.653 177.508 176.000 -0.242 0.000 0.980 69 Q CA 1.883 57.480 55.803 -0.343 0.000 0.869 69 Q CB -0.309 28.271 28.738 -0.263 0.000 0.912 69 Q HN 0.695 nan 8.270 nan 0.000 0.436 70 E N -0.221 119.829 120.200 -0.250 0.000 2.110 70 E HA -0.168 4.184 4.350 0.002 0.000 0.193 70 E C 1.891 178.405 176.600 -0.143 0.000 0.988 70 E CA 0.942 57.246 56.400 -0.160 0.000 0.804 70 E CB -0.082 29.533 29.700 -0.141 0.000 0.745 70 E HN 0.354 nan 8.360 nan 0.000 0.458 71 A N 0.891 123.595 122.820 -0.193 0.000 1.908 71 A HA -0.184 4.137 4.320 0.002 0.000 0.218 71 A C 2.502 180.033 177.584 -0.088 0.000 1.181 71 A CA 1.468 53.440 52.037 -0.108 0.000 0.627 71 A CB -0.744 18.208 19.000 -0.079 0.000 0.818 71 A HN 0.134 nan 8.150 nan 0.000 0.445 72 V N -0.020 119.824 119.914 -0.115 0.000 2.343 72 V HA -0.280 3.842 4.120 0.002 0.000 0.247 72 V C 2.370 178.423 176.094 -0.067 0.000 1.051 72 V CA 2.304 64.556 62.300 -0.080 0.000 1.036 72 V CB -0.981 30.791 31.823 -0.085 0.000 0.654 72 V HN 0.639 nan 8.190 nan 0.000 0.451 73 E N 0.483 120.638 120.200 -0.074 0.000 2.051 73 E HA -0.181 4.170 4.350 0.002 0.000 0.192 73 E C 2.370 178.946 176.600 -0.040 0.000 0.991 73 E CA 1.323 57.692 56.400 -0.053 0.000 0.799 73 E CB -0.393 29.275 29.700 -0.052 0.000 0.748 73 E HN 0.592 nan 8.360 nan 0.000 0.449 74 A N 1.678 124.474 122.820 -0.040 0.000 1.908 74 A HA -0.263 4.059 4.320 0.002 0.000 0.218 74 A C 2.169 179.741 177.584 -0.021 0.000 1.181 74 A CA 1.581 53.604 52.037 -0.024 0.000 0.627 74 A CB -0.470 18.520 19.000 -0.016 0.000 0.818 74 A HN 0.197 nan 8.150 nan 0.000 0.445 75 E N 0.298 120.480 120.200 -0.030 0.000 2.085 75 E HA -0.218 4.133 4.350 0.002 0.000 0.194 75 E C 2.187 178.772 176.600 -0.026 0.000 0.994 75 E CA 1.218 57.599 56.400 -0.031 0.000 0.801 75 E CB -0.298 29.369 29.700 -0.055 0.000 0.743 75 E HN 0.606 nan 8.360 nan 0.000 0.453 76 R N -0.285 120.198 120.500 -0.029 0.000 2.120 76 R HA -0.079 4.262 4.340 0.002 0.000 0.234 76 R C 2.187 178.478 176.300 -0.016 0.000 1.123 76 R CA 1.080 57.166 56.100 -0.022 0.000 0.975 76 R CB -0.206 30.080 30.300 -0.024 0.000 0.866 76 R HN 0.141 nan 8.270 nan 0.000 0.446 77 A N -0.324 122.487 122.820 -0.015 0.000 2.178 77 A HA 0.197 4.518 4.320 0.002 0.000 0.211 77 A C 1.378 178.958 177.584 -0.006 0.000 1.157 77 A CA 0.876 52.907 52.037 -0.010 0.000 0.780 77 A CB 0.168 19.163 19.000 -0.009 0.000 0.828 77 A HN 0.433 nan 8.150 nan 0.000 0.476 78 G N -0.900 107.896 108.800 -0.006 0.000 2.131 78 G HA2 -0.200 3.762 3.960 0.002 0.000 0.223 78 G HA3 -0.200 3.762 3.960 0.002 0.000 0.223 78 G C 0.548 175.450 174.900 0.003 0.000 0.990 78 G CA 0.245 45.345 45.100 -0.001 0.000 0.671 78 G HN 0.396 nan 8.290 nan 0.000 0.521 79 R N 0.221 120.723 120.500 0.003 0.000 2.507 79 R HA 0.474 4.816 4.340 0.002 0.000 0.298 79 R C 0.895 177.204 176.300 0.014 0.000 0.999 79 R CA 0.633 56.738 56.100 0.009 0.000 1.082 79 R CB 0.799 31.104 30.300 0.008 0.000 1.246 79 R HN 0.949 nan 8.270 nan 0.000 0.553 80 G N -0.560 108.247 108.800 0.011 0.000 2.559 80 G HA2 0.191 4.152 3.960 0.002 0.000 0.291 80 G HA3 0.191 4.152 3.960 0.002 0.000 0.291 80 G C 0.427 175.335 174.900 0.014 0.000 1.424 80 G CA -0.167 44.944 45.100 0.019 0.000 0.786 80 G HN -0.056 nan 8.290 nan 0.000 0.485 81 T N -3.340 111.234 114.554 0.033 0.000 3.009 81 T HA 0.381 4.732 4.350 0.002 0.000 0.258 81 T C 1.872 176.512 174.700 -0.101 0.000 1.063 81 T CA 1.409 63.531 62.100 0.037 0.000 1.139 81 T CB 0.140 69.105 68.868 0.162 0.000 0.890 81 T HN 2.511 nan 8.240 nan 0.000 0.471 82 G N 0.666 109.405 108.800 -0.102 0.000 2.179 82 G HA2 -0.165 3.797 3.960 0.002 0.000 0.220 82 G HA3 -0.165 3.797 3.960 0.002 0.000 0.220 82 G C -0.183 174.563 174.900 -0.257 0.000 0.990 82 G CA -0.111 44.872 45.100 -0.195 0.000 0.646 82 G HN 0.781 nan 8.290 nan 0.000 0.517 83 H N -0.959 118.141 119.070 0.049 0.000 2.463 83 H HA 0.689 5.246 4.556 0.002 0.000 0.332 83 H C -0.708 174.688 175.328 0.114 0.000 1.127 83 H CA -0.492 55.568 56.048 0.021 0.000 1.238 83 H CB 1.576 31.371 29.762 0.055 0.000 1.478 83 H HN 0.273 nan 8.280 nan 0.000 0.499 84 F N 3.004 122.948 119.950 -0.010 0.000 2.569 84 F HA 0.542 5.070 4.527 0.003 0.000 0.312 84 F C -2.020 173.773 175.800 -0.012 0.000 1.109 84 F CA -0.995 57.002 58.000 -0.004 0.000 0.919 84 F CB 0.927 39.906 39.000 -0.035 0.000 1.211 84 F HN 0.350 nan 8.300 nan 0.000 0.446 85 I N 4.992 125.136 120.570 -0.709 0.000 2.468 85 I HA 0.676 4.847 4.170 0.002 0.000 0.285 85 I C -0.075 175.368 176.117 -1.124 0.000 1.039 85 I CA -0.344 60.517 61.300 -0.732 0.000 1.074 85 I CB 1.788 39.594 38.000 -0.322 0.000 1.228 85 I HN 0.769 nan 8.210 nan 0.000 0.436 86 G N 4.545 112.634 108.800 -1.185 0.000 2.519 86 G HA2 0.754 4.715 3.960 0.002 0.000 0.307 86 G HA3 0.754 4.715 3.960 0.002 0.000 0.307 86 G C -1.871 172.712 174.900 -0.529 0.000 1.266 86 G CA -0.443 44.264 45.100 -0.655 0.000 0.970 86 G HN 0.243 nan 8.290 nan 0.000 0.481 87 Y N -0.481 119.677 120.300 -0.236 0.000 2.499 87 Y HA 0.635 5.186 4.550 0.002 0.000 0.347 87 Y C 0.064 175.904 175.900 -0.101 0.000 0.987 87 Y CA -1.268 56.708 58.100 -0.206 0.000 1.044 87 Y CB 2.378 40.652 38.460 -0.309 0.000 1.245 87 Y HN 0.304 nan 8.280 nan 0.000 0.461 88 I N 3.387 124.002 120.570 0.075 0.000 2.411 88 I HA 0.278 4.449 4.170 0.002 0.000 0.284 88 I C -1.354 174.839 176.117 0.127 0.000 1.012 88 I CA -0.806 60.620 61.300 0.210 0.000 1.119 88 I CB 0.898 39.040 38.000 0.236 0.000 1.261 88 I HN 0.519 nan 8.210 nan 0.000 0.448 89 Y N 4.134 124.603 120.300 0.281 0.000 2.308 89 Y HA 0.286 4.837 4.550 0.002 0.000 0.329 89 Y C 0.559 176.555 175.900 0.160 0.000 1.111 89 Y CA -0.459 57.800 58.100 0.265 0.000 1.179 89 Y CB 0.925 39.593 38.460 0.347 0.000 1.201 89 Y HN 0.492 nan 8.280 nan 0.000 0.483 90 E N 2.462 122.773 120.200 0.185 0.000 2.174 90 E HA 0.579 4.931 4.350 0.002 0.000 0.282 90 E C -1.616 174.940 176.600 -0.073 0.000 0.992 90 E CA -0.480 55.858 56.400 -0.104 0.000 0.803 90 E CB 0.841 30.490 29.700 -0.084 0.000 1.090 90 E HN 0.457 nan 8.360 nan 0.000 0.396 91 V N 4.827 124.632 119.914 -0.181 0.000 2.735 91 V HA 0.373 4.495 4.120 0.002 0.000 0.310 91 V C -0.215 175.770 176.094 -0.182 0.000 1.061 91 V CA -0.889 61.370 62.300 -0.069 0.000 0.913 91 V CB 1.830 33.682 31.823 0.049 0.000 1.005 91 V HN 0.681 nan 8.190 nan 0.000 0.428 92 R N 3.037 123.492 120.500 -0.076 0.000 2.234 92 R HA 0.660 5.001 4.340 0.002 0.000 0.324 92 R C -0.036 176.016 176.300 -0.414 0.000 1.054 92 R CA -0.141 55.877 56.100 -0.137 0.000 0.912 92 R CB 0.844 31.181 30.300 0.062 0.000 1.030 92 R HN 0.894 nan 8.270 nan 0.000 0.455 93 A N 4.088 126.531 122.820 -0.630 0.000 2.316 93 A HA 0.346 4.668 4.320 0.002 0.000 0.284 93 A C -0.707 176.554 177.584 -0.539 0.000 1.115 93 A CA -0.563 50.786 52.037 -1.147 0.000 0.812 93 A CB 0.659 19.105 19.000 -0.923 0.000 1.064 93 A HN 0.936 nan 8.150 nan 0.000 0.489 94 D N -0.140 120.062 120.400 -0.330 0.000 2.989 94 D HA 0.156 4.798 4.640 0.002 0.000 0.284 94 D C 0.355 176.699 176.300 0.073 0.000 1.212 94 D CA -0.410 53.573 54.000 -0.028 0.000 1.055 94 D CB -0.175 40.652 40.800 0.045 0.000 1.351 94 D HN 0.375 nan 8.370 nan 0.000 0.611 95 N N -1.055 117.674 118.700 0.048 0.000 2.244 95 N HA -0.128 4.613 4.740 0.002 0.000 0.183 95 N C 0.844 176.257 175.510 -0.161 0.000 1.016 95 N CA 0.580 53.607 53.050 -0.038 0.000 0.866 95 N CB -0.217 38.276 38.487 0.010 0.000 0.980 95 N HN 0.267 nan 8.380 nan 0.000 0.430 96 N N 0.062 118.799 118.700 0.062 0.000 2.627 96 N HA -0.026 4.715 4.740 0.002 0.000 0.196 96 N C -1.190 174.316 175.510 -0.007 0.000 1.268 96 N CA 0.436 53.543 53.050 0.095 0.000 0.904 96 N CB -0.110 38.463 38.487 0.144 0.000 1.016 96 N HN 0.052 nan 8.380 nan 0.000 0.448 97 F N 0.348 120.167 119.950 -0.219 0.000 2.427 97 F HA 0.345 4.873 4.527 0.002 0.000 0.348 97 F C -0.775 174.965 175.800 -0.101 0.000 1.125 97 F CA -0.770 57.235 58.000 0.008 0.000 0.989 97 F CB 0.716 39.761 39.000 0.075 0.000 1.165 97 F HN -0.130 nan 8.300 nan 0.000 0.442 98 Y N 0.774 121.238 120.300 0.273 0.000 2.429 98 Y HA 0.600 5.151 4.550 0.002 0.000 0.342 98 Y C 0.669 176.441 175.900 -0.213 0.000 1.004 98 Y CA -1.811 56.364 58.100 0.126 0.000 1.075 98 Y CB 1.537 40.069 38.460 0.120 0.000 1.214 98 Y HN 0.666 nan 8.280 nan 0.000 0.455 99 G N 0.635 109.236 108.800 -0.332 0.000 2.343 99 G HA2 0.349 4.310 3.960 0.002 0.000 0.254 99 G HA3 0.349 4.310 3.960 0.002 0.000 0.254 99 G C 0.729 175.367 174.900 -0.437 0.000 1.277 99 G CA 0.144 44.728 45.100 -0.859 0.000 0.909 99 G HN 0.963 nan 8.290 nan 0.000 0.502 100 A N 3.475 126.019 122.820 -0.460 0.000 1.851 100 A HA 0.076 4.397 4.320 0.002 0.000 0.216 100 A C 2.822 180.226 177.584 -0.301 0.000 1.195 100 A CA 2.608 54.433 52.037 -0.355 0.000 0.622 100 A CB -0.967 17.840 19.000 -0.321 0.000 0.831 100 A HN 1.334 nan 8.150 nan 0.000 0.444 101 A N -0.350 122.287 122.820 -0.304 0.000 1.842 101 A HA -0.178 4.143 4.320 0.002 0.000 0.217 101 A C 2.436 179.800 177.584 -0.366 0.000 1.206 101 A CA 2.662 54.456 52.037 -0.406 0.000 0.630 101 A CB -1.380 17.486 19.000 -0.223 0.000 0.839 101 A HN 0.572 nan 8.150 nan 0.000 0.447 102 S N 0.268 115.919 115.700 -0.082 0.000 2.389 102 S HA -0.213 4.258 4.470 0.002 0.000 0.231 102 S C 2.217 176.847 174.600 0.051 0.000 1.052 102 S CA 1.768 60.025 58.200 0.094 0.000 1.053 102 S CB -0.557 62.697 63.200 0.089 0.000 0.886 102 S HN 0.647 nan 8.310 nan 0.000 0.456 103 S N 0.218 115.902 115.700 -0.028 0.000 2.368 103 S HA -0.093 4.378 4.470 0.002 0.000 0.225 103 S C 1.602 176.202 174.600 -0.000 0.000 1.030 103 S CA 1.248 59.447 58.200 -0.002 0.000 0.999 103 S CB -0.474 62.695 63.200 -0.052 0.000 0.844 103 S HN 0.650 nan 8.310 nan 0.000 0.459 104 Y N 2.014 122.170 120.300 -0.240 0.000 2.089 104 Y HA -0.202 4.349 4.550 0.002 0.000 0.282 104 Y C 1.808 177.680 175.900 -0.048 0.000 1.139 104 Y CA 1.441 59.393 58.100 -0.247 0.000 1.123 104 Y CB -0.712 37.471 38.460 -0.462 0.000 0.980 104 Y HN 0.144 nan 8.280 nan 0.000 0.493 105 F N 1.076 121.071 119.950 0.075 0.000 2.065 105 F HA -0.246 4.282 4.527 0.002 0.000 0.298 105 F C 2.610 178.381 175.800 -0.049 0.000 1.112 105 F CA 1.810 59.794 58.000 -0.028 0.000 1.212 105 F CB -1.319 37.730 39.000 0.081 0.000 0.975 105 F HN 0.121 nan 8.300 nan 0.000 0.476 106 E N -0.410 119.908 120.200 0.198 0.000 2.048 106 E HA -0.308 4.043 4.350 0.002 0.000 0.202 106 E C 2.218 178.887 176.600 0.116 0.000 1.021 106 E CA 1.848 58.325 56.400 0.127 0.000 0.825 106 E CB -1.036 28.729 29.700 0.108 0.000 0.756 106 E HN 0.541 nan 8.360 nan 0.000 0.454 107 Y N 1.213 121.489 120.300 -0.040 0.000 2.102 107 Y HA -0.288 4.264 4.550 0.002 0.000 0.280 107 Y C 2.294 178.183 175.900 -0.018 0.000 1.178 107 Y CA 1.915 59.989 58.100 -0.045 0.000 1.146 107 Y CB -0.371 37.984 38.460 -0.176 0.000 0.968 107 Y HN -0.139 nan 8.280 nan 0.000 0.504 108 V N 0.361 120.289 119.914 0.023 0.000 2.515 108 V HA -0.229 3.892 4.120 0.002 0.000 0.250 108 V C 1.251 177.336 176.094 -0.016 0.000 1.058 108 V CA 2.038 64.313 62.300 -0.042 0.000 1.064 108 V CB -0.528 31.188 31.823 -0.178 0.000 0.675 108 V HN 0.392 nan 8.190 nan 0.000 0.461 109 D N -0.355 120.051 120.400 0.009 0.000 2.323 109 D HA 0.028 4.670 4.640 0.002 0.000 0.239 109 D C 1.470 177.744 176.300 -0.042 0.000 1.129 109 D CA 0.629 54.627 54.000 -0.005 0.000 0.865 109 D CB 0.649 41.460 40.800 0.019 0.000 0.913 109 D HN 0.434 nan 8.370 nan 0.000 0.517 110 T N -1.355 113.164 114.554 -0.060 0.000 3.177 110 T HA 0.018 4.369 4.350 0.002 0.000 0.262 110 T C 0.929 175.396 174.700 -0.389 0.000 0.959 110 T CA -0.074 61.906 62.100 -0.199 0.000 0.996 110 T CB 0.196 68.984 68.868 -0.135 0.000 1.185 110 T HN 0.031 nan 8.240 nan 0.000 0.486 111 Y N 1.872 121.991 120.300 -0.303 0.000 2.485 111 Y HA 0.534 5.085 4.550 0.002 0.000 0.260 111 Y C 1.330 177.124 175.900 -0.177 0.000 1.173 111 Y CA -0.432 57.496 58.100 -0.287 0.000 1.252 111 Y CB 0.066 38.230 38.460 -0.492 0.000 1.123 111 Y HN 0.347 nan 8.280 nan 0.000 0.524 112 G N 0.607 109.389 108.800 -0.029 0.000 2.767 112 G HA2 -0.253 3.709 3.960 0.002 0.000 0.686 112 G HA3 -0.253 3.709 3.960 0.002 0.000 0.686 112 G C 0.016 174.929 174.900 0.022 0.000 1.213 112 G CA -0.313 44.781 45.100 -0.010 0.000 0.803 112 G HN 0.213 nan 8.290 nan 0.000 0.603 113 D N 0.911 121.326 120.400 0.025 0.000 2.191 113 D HA -0.232 4.410 4.640 0.002 0.000 0.190 113 D C 2.335 178.679 176.300 0.072 0.000 1.007 113 D CA 2.079 56.110 54.000 0.051 0.000 0.865 113 D CB -0.070 40.756 40.800 0.042 0.000 0.929 113 D HN 0.768 nan 8.370 nan 0.000 0.447 114 N N 0.559 119.294 118.700 0.058 0.000 2.573 114 N HA -0.021 4.720 4.740 0.002 0.000 0.187 114 N C 1.325 176.887 175.510 0.087 0.000 1.107 114 N CA 1.005 54.094 53.050 0.064 0.000 0.918 114 N CB -0.170 38.343 38.487 0.044 0.000 0.966 114 N HN 0.216 nan 8.380 nan 0.000 0.448 115 A N -0.045 122.836 122.820 0.102 0.000 2.072 115 A HA 0.359 4.680 4.320 0.002 0.000 0.216 115 A C 1.337 179.075 177.584 0.255 0.000 1.156 115 A CA 0.656 52.785 52.037 0.154 0.000 0.701 115 A CB -0.559 18.503 19.000 0.104 0.000 0.816 115 A HN 0.443 nan 8.150 nan 0.000 0.458 116 G N -1.229 107.696 108.800 0.209 0.000 2.642 116 G HA2 0.537 4.498 3.960 0.002 0.000 0.291 116 G HA3 0.537 4.498 3.960 0.002 0.000 0.291 116 G C -0.754 174.306 174.900 0.268 0.000 1.345 116 G CA -0.748 44.511 45.100 0.264 0.000 1.043 116 G HN 0.205 nan 8.290 nan 0.000 0.528 117 R N -0.167 120.549 120.500 0.360 0.000 2.518 117 R HA 0.264 4.606 4.340 0.002 0.000 0.296 117 R C 1.110 177.500 176.300 0.150 0.000 1.080 117 R CA -0.802 55.409 56.100 0.185 0.000 0.922 117 R CB 0.578 30.943 30.300 0.109 0.000 1.184 117 R HN 0.410 nan 8.270 nan 0.000 0.445 118 I N 2.807 123.453 120.570 0.126 0.000 2.132 118 I HA -0.362 3.809 4.170 0.002 0.000 0.238 118 I C 0.686 176.772 176.117 -0.050 0.000 1.012 118 I CA 1.947 63.293 61.300 0.076 0.000 1.288 118 I CB 0.104 38.131 38.000 0.045 0.000 0.997 118 I HN 0.660 nan 8.210 nan 0.000 0.402 119 L N 1.109 122.264 121.223 -0.113 0.000 2.201 119 L HA -0.075 4.266 4.340 0.002 0.000 0.212 119 L C 2.739 179.525 176.870 -0.139 0.000 1.105 119 L CA 1.865 56.588 54.840 -0.194 0.000 0.775 119 L CB -1.560 40.282 42.059 -0.362 0.000 0.913 119 L HN 0.339 nan 8.230 nan 0.000 0.440 120 A N -0.708 122.012 122.820 -0.168 0.000 2.024 120 A HA -0.115 4.207 4.320 0.002 0.000 0.220 120 A C 2.342 179.584 177.584 -0.569 0.000 1.164 120 A CA 1.723 53.603 52.037 -0.262 0.000 0.643 120 A CB -0.967 17.898 19.000 -0.224 0.000 0.806 120 A HN 0.444 nan 8.150 nan 0.000 0.451 121 G N -1.431 106.883 108.800 -0.810 0.000 2.595 121 G HA2 0.243 4.204 3.960 0.002 0.000 0.213 121 G HA3 0.243 4.204 3.960 0.002 0.000 0.213 121 G C 1.609 176.315 174.900 -0.324 0.000 1.141 121 G CA 0.948 45.493 45.100 -0.925 0.000 0.806 121 G HN 0.689 nan 8.290 nan 0.000 0.530 122 A N 0.697 123.418 122.820 -0.165 0.000 1.933 122 A HA 0.116 4.437 4.320 0.002 0.000 0.218 122 A C 2.294 179.877 177.584 -0.001 0.000 1.175 122 A CA 0.983 52.993 52.037 -0.044 0.000 0.628 122 A CB -0.413 18.541 19.000 -0.076 0.000 0.814 122 A HN 0.335 nan 8.150 nan 0.000 0.444 123 L N -0.672 120.550 121.223 -0.002 0.000 1.961 123 L HA -0.209 4.132 4.340 0.002 0.000 0.210 123 L C 3.052 179.930 176.870 0.013 0.000 1.072 123 L CA 1.588 56.463 54.840 0.059 0.000 0.749 123 L CB -0.695 41.386 42.059 0.037 0.000 0.889 123 L HN 0.446 nan 8.230 nan 0.000 0.432 124 A N -1.075 121.671 122.820 -0.123 0.000 1.997 124 A HA -0.266 4.055 4.320 0.002 0.000 0.221 124 A C 2.186 179.695 177.584 -0.126 0.000 1.172 124 A CA 2.572 54.507 52.037 -0.170 0.000 0.645 124 A CB -0.890 17.932 19.000 -0.298 0.000 0.813 124 A HN 0.530 nan 8.150 nan 0.000 0.454 125 T N -2.217 112.296 114.554 -0.068 0.000 2.770 125 T HA -0.066 4.286 4.350 0.002 0.000 0.258 125 T C 1.755 176.451 174.700 -0.006 0.000 1.039 125 T CA 1.273 63.369 62.100 -0.006 0.000 1.143 125 T CB -0.428 68.480 68.868 0.066 0.000 0.866 125 T HN 0.620 nan 8.240 nan 0.000 0.428 126 Y N 2.034 122.256 120.300 -0.129 0.000 2.228 126 Y HA -0.221 4.331 4.550 0.003 0.000 0.285 126 Y C 2.161 177.808 175.900 -0.421 0.000 1.178 126 Y CA 1.532 59.520 58.100 -0.186 0.000 1.202 126 Y CB -0.260 38.128 38.460 -0.121 0.000 0.974 126 Y HN 0.263 nan 8.280 nan 0.000 0.527 127 Q N -0.611 118.901 119.800 -0.479 0.000 2.408 127 Q HA 0.084 4.426 4.340 0.002 0.000 0.205 127 Q C 0.528 176.247 176.000 -0.467 0.000 0.919 127 Q CA 0.722 55.990 55.803 -0.891 0.000 0.932 127 Q CB 0.447 28.930 28.738 -0.425 0.000 1.058 127 Q HN 0.439 nan 8.270 nan 0.000 0.517 128 S N 1.458 117.027 115.700 -0.218 0.000 3.641 128 S HA -0.196 4.275 4.470 0.002 0.000 0.346 128 S C 0.001 174.672 174.600 0.117 0.000 1.074 128 S CA 0.826 59.022 58.200 -0.007 0.000 1.026 128 S CB -1.533 61.675 63.200 0.013 0.000 0.908 128 S HN 0.615 nan 8.310 nan 0.000 0.479 129 E N 0.333 120.535 120.200 0.003 0.000 2.376 129 E HA 0.307 4.659 4.350 0.002 0.000 0.266 129 E C -0.578 176.035 176.600 0.022 0.000 1.009 129 E CA -0.115 56.311 56.400 0.043 0.000 0.902 129 E CB 0.383 30.052 29.700 -0.051 0.000 0.972 129 E HN 0.368 nan 8.360 nan 0.000 0.439 130 Y N 3.154 123.472 120.300 0.031 0.000 2.429 130 Y HA 0.371 4.922 4.550 0.002 0.000 0.342 130 Y C -0.484 175.425 175.900 0.016 0.000 1.004 130 Y CA -0.792 57.352 58.100 0.075 0.000 1.075 130 Y CB 1.496 40.081 38.460 0.207 0.000 1.214 130 Y HN 0.450 nan 8.280 nan 0.000 0.455 131 L N 3.414 124.672 121.223 0.058 0.000 2.276 131 L HA 0.669 5.010 4.340 0.002 0.000 0.286 131 L C -0.132 176.812 176.870 0.124 0.000 1.024 131 L CA -0.734 54.111 54.840 0.009 0.000 0.826 131 L CB 1.312 43.140 42.059 -0.386 0.000 1.211 131 L HN 0.717 nan 8.230 nan 0.000 0.422 132 A N 2.753 125.514 122.820 -0.098 0.000 2.310 132 A HA 0.183 4.505 4.320 0.002 0.000 0.300 132 A C -0.140 177.362 177.584 -0.137 0.000 1.269 132 A CA -0.318 51.447 52.037 -0.454 0.000 0.909 132 A CB -0.280 18.300 19.000 -0.699 0.000 1.144 132 A HN 0.808 nan 8.150 nan 0.000 0.540 133 H N 2.843 121.785 119.070 -0.212 0.000 3.017 133 H HA 0.164 4.721 4.556 0.002 0.000 0.276 133 H C 1.163 176.284 175.328 -0.345 0.000 1.062 133 H CA 0.676 56.432 56.048 -0.487 0.000 1.486 133 H CB 0.019 29.535 29.762 -0.409 0.000 1.507 133 H HN 1.037 nan 8.280 nan 0.000 0.508 134 R N 1.973 122.093 120.500 -0.634 0.000 3.733 134 R HA -0.206 4.136 4.340 0.002 0.000 0.375 134 R C -0.357 175.783 176.300 -0.266 0.000 0.588 134 R CA 1.663 57.464 56.100 -0.497 0.000 1.567 134 R CB -0.535 29.352 30.300 -0.689 0.000 1.933 134 R HN 0.798 nan 8.270 nan 0.000 0.396 135 R N 0.004 120.368 120.500 -0.227 0.000 3.971 135 R HA 0.291 4.633 4.340 0.002 0.000 0.243 135 R C -2.001 174.255 176.300 -0.074 0.000 1.054 135 R CA -0.139 55.892 56.100 -0.115 0.000 1.243 135 R CB 0.750 30.999 30.300 -0.085 0.000 1.244 135 R HN 0.140 nan 8.270 nan 0.000 0.547 136 I N 6.936 127.517 120.570 0.018 0.000 2.466 136 I HA 0.504 4.675 4.170 0.002 0.000 0.279 136 I C -2.379 173.819 176.117 0.134 0.000 1.033 136 I CA -2.312 59.060 61.300 0.120 0.000 1.123 136 I CB 1.792 39.900 38.000 0.180 0.000 1.237 136 I HN 0.428 nan 8.210 nan 0.000 0.460 137 P HA 0.241 nan 4.420 nan 0.000 0.275 137 P C -2.297 175.020 177.300 0.028 0.000 1.228 137 P CA -1.210 61.909 63.100 0.031 0.000 0.786 137 P CB 0.664 32.377 31.700 0.021 0.000 0.927 138 P HA -0.194 nan 4.420 nan 0.000 0.216 138 P C 1.046 178.343 177.300 -0.005 0.000 1.150 138 P CA 1.624 64.714 63.100 -0.017 0.000 0.843 138 P CB 0.024 31.709 31.700 -0.025 0.000 0.787 139 E N -0.409 119.775 120.200 -0.026 0.000 2.393 139 E HA -0.149 4.202 4.350 0.002 0.000 0.201 139 E C 1.653 178.186 176.600 -0.112 0.000 1.025 139 E CA 1.001 57.351 56.400 -0.083 0.000 0.856 139 E CB -0.964 28.677 29.700 -0.097 0.000 0.771 139 E HN 0.454 nan 8.360 nan 0.000 0.526 140 N N -1.016 117.698 118.700 0.023 0.000 2.368 140 N HA 0.163 4.904 4.740 0.002 0.000 0.178 140 N C -0.293 175.381 175.510 0.273 0.000 1.076 140 N CA -0.151 52.963 53.050 0.106 0.000 0.889 140 N CB 0.588 39.154 38.487 0.132 0.000 1.040 140 N HN 0.033 nan 8.380 nan 0.000 0.463 141 I N 1.318 122.014 120.570 0.211 0.000 2.452 141 I HA 0.057 4.228 4.170 0.002 0.000 0.287 141 I C 1.390 177.538 176.117 0.051 0.000 1.079 141 I CA 0.110 61.503 61.300 0.155 0.000 1.387 141 I CB 1.273 39.349 38.000 0.126 0.000 1.404 141 I HN 0.184 nan 8.210 nan 0.000 0.522 142 R N 6.116 126.522 120.500 -0.157 0.000 2.121 142 R HA 0.238 4.579 4.340 0.002 0.000 0.206 142 R C 0.864 176.918 176.300 -0.410 0.000 1.094 142 R CA 0.279 55.993 56.100 -0.643 0.000 1.055 142 R CB 0.622 30.303 30.300 -1.031 0.000 0.964 142 R HN 0.703 nan 8.270 nan 0.000 0.473 143 R N -0.558 119.846 120.500 -0.160 0.000 2.810 143 R HA 0.464 4.805 4.340 0.002 0.000 0.266 143 R C -2.029 174.387 176.300 0.192 0.000 1.061 143 R CA -0.699 55.407 56.100 0.010 0.000 0.943 143 R CB 2.139 32.416 30.300 -0.037 0.000 1.237 143 R HN -0.026 nan 8.270 nan 0.000 0.459 144 V N 0.308 120.361 119.914 0.231 0.000 3.077 144 V HA 0.522 4.643 4.120 0.002 0.000 0.299 144 V C -1.744 174.409 176.094 0.099 0.000 1.276 144 V CA -0.274 62.066 62.300 0.067 0.000 0.993 144 V CB 2.656 34.406 31.823 -0.121 0.000 1.076 144 V HN 0.884 nan 8.190 nan 0.000 0.434 145 T N 5.894 120.463 114.554 0.025 0.000 2.809 145 T HA 0.482 4.833 4.350 0.002 0.000 0.296 145 T C -0.404 174.300 174.700 0.007 0.000 1.015 145 T CA -0.299 61.841 62.100 0.067 0.000 0.954 145 T CB 0.767 69.675 68.868 0.066 0.000 0.950 145 T HN 0.800 nan 8.240 nan 0.000 0.450 146 R N 2.794 123.311 120.500 0.029 0.000 2.349 146 R HA 0.639 4.981 4.340 0.002 0.000 0.299 146 R C -1.317 174.901 176.300 -0.137 0.000 1.027 146 R CA -0.406 55.579 56.100 -0.192 0.000 0.958 146 R CB 0.614 30.842 30.300 -0.119 0.000 1.047 146 R HN 0.401 nan 8.270 nan 0.000 0.468 147 V N 5.485 125.249 119.914 -0.250 0.000 2.525 147 V HA 0.311 4.432 4.120 0.002 0.000 0.299 147 V C -1.341 174.697 176.094 -0.094 0.000 1.034 147 V CA -0.803 61.445 62.300 -0.087 0.000 0.863 147 V CB 1.260 33.080 31.823 -0.005 0.000 0.999 147 V HN 0.764 nan 8.190 nan 0.000 0.423 148 Y N 4.318 124.572 120.300 -0.077 0.000 2.446 148 Y HA 0.798 5.350 4.550 0.003 0.000 0.345 148 Y C -0.836 175.147 175.900 0.139 0.000 0.984 148 Y CA -0.767 57.314 58.100 -0.033 0.000 1.058 148 Y CB 1.880 40.300 38.460 -0.067 0.000 1.220 148 Y HN 0.823 nan 8.280 nan 0.000 0.455 149 H N 4.562 123.241 119.070 -0.650 0.000 2.782 149 H HA 0.342 4.899 4.556 0.002 0.000 0.347 149 H C -1.554 173.420 175.328 -0.591 0.000 1.038 149 H CA -0.819 54.969 56.048 -0.432 0.000 1.255 149 H CB 0.989 30.694 29.762 -0.095 0.000 1.623 149 H HN 0.700 nan 8.280 nan 0.000 0.525 150 N N 3.096 121.316 118.700 -0.800 0.000 2.420 150 N HA 0.136 4.877 4.740 0.002 0.000 0.249 150 N C 1.019 176.163 175.510 -0.610 0.000 1.033 150 N CA 0.558 53.400 53.050 -0.347 0.000 0.944 150 N CB 1.376 39.846 38.487 -0.028 0.000 1.113 150 N HN 0.968 nan 8.380 nan 0.000 0.502 151 G N 3.267 111.854 108.800 -0.354 0.000 2.422 151 G HA2 -0.159 3.802 3.960 0.002 0.000 0.218 151 G HA3 -0.159 3.802 3.960 0.002 0.000 0.218 151 G C 1.294 176.127 174.900 -0.111 0.000 1.140 151 G CA 0.581 45.635 45.100 -0.077 0.000 0.775 151 G HN 0.612 nan 8.290 nan 0.000 0.545 152 I N 1.491 121.945 120.570 -0.193 0.000 2.353 152 I HA -0.026 4.145 4.170 0.002 0.000 0.248 152 I C 2.949 179.024 176.117 -0.070 0.000 1.119 152 I CA 1.881 63.117 61.300 -0.107 0.000 1.417 152 I CB -0.526 37.419 38.000 -0.092 0.000 1.078 152 I HN 0.272 nan 8.210 nan 0.000 0.421 153 T N -2.927 111.575 114.554 -0.087 0.000 3.040 153 T HA 0.370 4.721 4.350 0.002 0.000 0.252 153 T C 1.666 176.315 174.700 -0.086 0.000 1.064 153 T CA 0.476 62.541 62.100 -0.058 0.000 1.110 153 T CB 0.135 68.987 68.868 -0.026 0.000 0.921 153 T HN 0.469 nan 8.240 nan 0.000 0.480 154 G N 1.373 110.057 108.800 -0.193 0.000 2.131 154 G HA2 -0.186 3.775 3.960 0.002 0.000 0.223 154 G HA3 -0.186 3.775 3.960 0.002 0.000 0.223 154 G C -0.370 174.385 174.900 -0.242 0.000 0.990 154 G CA -0.104 44.885 45.100 -0.184 0.000 0.671 154 G HN 0.664 nan 8.290 nan 0.000 0.521 155 E N 0.673 120.683 120.200 -0.318 0.000 2.313 155 E HA 0.522 4.874 4.350 0.002 0.000 0.276 155 E C -0.178 176.335 176.600 -0.146 0.000 1.031 155 E CA 0.101 56.417 56.400 -0.140 0.000 0.857 155 E CB 1.044 30.737 29.700 -0.011 0.000 1.040 155 E HN 0.120 nan 8.360 nan 0.000 0.408 156 T N 2.193 116.773 114.554 0.044 0.000 2.824 156 T HA 0.345 4.696 4.350 0.002 0.000 0.282 156 T C -0.617 174.165 174.700 0.137 0.000 0.993 156 T CA -0.639 61.542 62.100 0.135 0.000 0.967 156 T CB 1.497 70.478 68.868 0.187 0.000 0.960 156 T HN 0.253 nan 8.240 nan 0.000 0.441 157 T N 3.332 118.001 114.554 0.191 0.000 2.892 157 T HA 0.412 4.763 4.350 0.002 0.000 0.311 157 T C -0.054 174.708 174.700 0.102 0.000 1.033 157 T CA -0.529 61.659 62.100 0.147 0.000 0.991 157 T CB 0.882 69.856 68.868 0.176 0.000 0.981 157 T HN 0.520 nan 8.240 nan 0.000 0.457 158 T N 3.756 118.346 114.554 0.061 0.000 2.845 158 T HA 0.669 5.021 4.350 0.002 0.000 0.288 158 T C 0.257 174.971 174.700 0.023 0.000 0.980 158 T CA -0.692 61.433 62.100 0.040 0.000 1.071 158 T CB 0.911 69.798 68.868 0.031 0.000 0.941 158 T HN 0.722 nan 8.240 nan 0.000 0.487 159 T N 0.560 115.136 114.554 0.037 0.000 3.105 159 T HA 0.489 4.840 4.350 0.002 0.000 0.321 159 T C -1.127 173.587 174.700 0.024 0.000 1.135 159 T CA -1.143 60.949 62.100 -0.014 0.000 1.053 159 T CB 1.810 70.679 68.868 0.002 0.000 1.133 159 T HN 0.381 nan 8.240 nan 0.000 0.463 160 E N 1.561 121.685 120.200 -0.127 0.000 2.232 160 E HA 0.588 4.939 4.350 0.002 0.000 0.265 160 E C -1.252 175.217 176.600 -0.219 0.000 1.001 160 E CA -0.694 55.698 56.400 -0.014 0.000 0.870 160 E CB 1.664 31.354 29.700 -0.017 0.000 1.175 160 E HN 0.733 nan 8.360 nan 0.000 0.407 161 Y N -0.871 119.481 120.300 0.087 0.000 2.519 161 Y HA 0.235 4.786 4.550 0.002 0.000 0.336 161 Y C -0.264 175.786 175.900 0.250 0.000 1.089 161 Y CA -0.695 57.495 58.100 0.151 0.000 1.025 161 Y CB 2.172 40.716 38.460 0.139 0.000 1.318 161 Y HN 0.222 nan 8.280 nan 0.000 0.452 162 S N 1.653 117.551 115.700 0.331 0.000 2.501 162 S HA 0.330 4.802 4.470 0.002 0.000 0.301 162 S C -0.827 173.820 174.600 0.078 0.000 1.096 162 S CA -0.832 57.449 58.200 0.135 0.000 1.063 162 S CB 1.026 64.239 63.200 0.022 0.000 1.042 162 S HN 0.589 nan 8.310 nan 0.000 0.494 163 N N 1.403 119.833 118.700 -0.451 0.000 2.419 163 N HA 0.409 5.150 4.740 0.002 0.000 0.264 163 N C 0.653 176.054 175.510 -0.182 0.000 1.031 163 N CA -0.404 52.240 53.050 -0.676 0.000 0.951 163 N CB 1.263 38.916 38.487 -1.389 0.000 1.101 163 N HN 0.591 nan 8.380 nan 0.000 0.488 164 A N 4.626 127.429 122.820 -0.030 0.000 1.898 164 A HA -0.090 4.231 4.320 0.002 0.000 0.216 164 A C 1.873 179.467 177.584 0.017 0.000 1.181 164 A CA 1.036 53.085 52.037 0.021 0.000 0.620 164 A CB -0.272 18.754 19.000 0.044 0.000 0.819 164 A HN 0.818 nan 8.150 nan 0.000 0.442 165 R N -1.848 118.650 120.500 -0.004 0.000 2.200 165 R HA -0.128 4.213 4.340 0.002 0.000 0.234 165 R C 0.332 176.617 176.300 -0.025 0.000 1.127 165 R CA 0.634 56.726 56.100 -0.014 0.000 0.989 165 R CB -0.628 29.663 30.300 -0.014 0.000 0.869 165 R HN 0.597 nan 8.270 nan 0.000 0.459 166 Y N 1.670 121.891 120.300 -0.132 0.000 2.804 166 Y HA -0.055 4.497 4.550 0.002 0.000 0.338 166 Y C -0.254 175.600 175.900 -0.078 0.000 1.252 166 Y CA -0.151 57.876 58.100 -0.122 0.000 1.576 166 Y CB 0.361 38.729 38.460 -0.154 0.000 1.223 166 Y HN -0.284 nan 8.280 nan 0.000 0.536 167 V N 7.111 126.634 119.914 -0.651 0.000 2.439 167 V HA 0.207 4.328 4.120 0.002 0.000 0.282 167 V C 0.150 175.708 176.094 -0.893 0.000 1.039 167 V CA -0.574 61.406 62.300 -0.533 0.000 0.913 167 V CB 1.452 33.091 31.823 -0.306 0.000 0.983 167 V HN 0.832 nan 8.190 nan 0.000 0.460 168 S N 4.730 120.129 115.700 -0.502 0.000 2.562 168 S HA 0.604 5.075 4.470 0.002 0.000 0.275 168 S C -0.614 173.875 174.600 -0.185 0.000 1.281 168 S CA -0.526 57.490 58.200 -0.307 0.000 1.045 168 S CB 0.664 63.850 63.200 -0.024 0.000 0.962 168 S HN 0.762 nan 8.310 nan 0.000 0.503 169 Q N 1.946 121.672 119.800 -0.123 0.000 2.575 169 Q HA 0.298 4.640 4.340 0.002 0.000 0.290 169 Q C -1.576 174.397 176.000 -0.044 0.000 0.963 169 Q CA -0.869 54.885 55.803 -0.082 0.000 0.783 169 Q CB 1.587 30.266 28.738 -0.098 0.000 1.467 169 Q HN 0.614 nan 8.270 nan 0.000 0.402 170 Q N 2.021 121.800 119.800 -0.035 0.000 2.563 170 Q HA 0.367 4.708 4.340 0.002 0.000 0.232 170 Q C -0.336 175.645 176.000 -0.032 0.000 1.106 170 Q CA -0.042 55.746 55.803 -0.025 0.000 0.913 170 Q CB 0.943 29.671 28.738 -0.016 0.000 1.175 170 Q HN 0.810 nan 8.270 nan 0.000 0.540 171 T N -0.762 113.764 114.554 -0.045 0.000 2.831 171 T HA 0.926 5.277 4.350 0.002 0.000 0.287 171 T C -0.086 174.567 174.700 -0.078 0.000 1.070 171 T CA -0.919 61.149 62.100 -0.055 0.000 1.010 171 T CB 2.328 71.158 68.868 -0.062 0.000 1.264 171 T HN 0.564 nan 8.240 nan 0.000 0.532 172 R N -0.716 119.732 120.500 -0.086 0.000 2.741 172 R HA 0.741 5.083 4.340 0.002 0.000 0.274 172 R C -0.793 175.449 176.300 -0.097 0.000 1.029 172 R CA -1.303 54.729 56.100 -0.113 0.000 0.880 172 R CB 0.719 30.977 30.300 -0.069 0.000 1.264 172 R HN 0.901 nan 8.270 nan 0.000 0.465 173 A N 1.146 123.908 122.820 -0.096 0.000 2.492 173 A HA 0.076 4.397 4.320 0.002 0.000 0.236 173 A C 0.049 177.663 177.584 0.049 0.000 1.078 173 A CA -0.096 51.959 52.037 0.028 0.000 0.773 173 A CB -0.039 19.059 19.000 0.163 0.000 1.023 173 A HN 0.639 nan 8.150 nan 0.000 0.504 174 N N 1.158 119.855 118.700 -0.004 0.000 2.483 174 N HA 0.117 4.859 4.740 0.002 0.000 0.264 174 N C -1.502 174.055 175.510 0.079 0.000 1.197 174 N CA -1.596 51.425 53.050 -0.049 0.000 0.927 174 N CB 0.974 39.260 38.487 -0.335 0.000 1.065 174 N HN 0.342 nan 8.380 nan 0.000 0.461 175 P HA 0.021 nan 4.420 nan 0.000 0.240 175 P C -0.611 176.771 177.300 0.137 0.000 1.190 175 P CA 0.448 63.617 63.100 0.116 0.000 0.781 175 P CB 0.423 32.175 31.700 0.087 0.000 0.931 176 N N 1.201 120.001 118.700 0.166 0.000 2.443 176 N HA 0.315 5.057 4.740 0.002 0.000 0.295 176 N C -2.577 173.102 175.510 0.282 0.000 1.076 176 N CA -1.806 51.358 53.050 0.190 0.000 0.919 176 N CB 0.563 39.153 38.487 0.171 0.000 1.176 176 N HN -0.013 nan 8.380 nan 0.000 0.487 177 P HA 0.005 nan 4.420 nan 0.000 0.267 177 P C -0.586 176.813 177.300 0.165 0.000 1.200 177 P CA 0.140 63.354 63.100 0.190 0.000 0.772 177 P CB 0.313 32.083 31.700 0.117 0.000 0.855 178 Y N 2.265 122.539 120.300 -0.044 0.000 2.309 178 Y HA 0.387 4.939 4.550 0.002 0.000 0.327 178 Y C 0.374 176.198 175.900 -0.127 0.000 1.172 178 Y CA 0.283 58.204 58.100 -0.297 0.000 1.280 178 Y CB 0.520 38.682 38.460 -0.497 0.000 1.234 178 Y HN 0.339 nan 8.280 nan 0.000 0.512 179 T N 1.520 115.641 114.554 -0.721 0.000 2.876 179 T HA 0.814 5.165 4.350 0.002 0.000 0.289 179 T C -0.815 173.666 174.700 -0.366 0.000 1.014 179 T CA -0.786 61.105 62.100 -0.348 0.000 0.986 179 T CB 1.365 70.103 68.868 -0.217 0.000 1.021 179 T HN 0.669 nan 8.240 nan 0.000 0.458 180 S N 1.235 116.889 115.700 -0.077 0.000 2.638 180 S HA 0.712 5.183 4.470 0.002 0.000 0.274 180 S C -0.546 174.065 174.600 0.017 0.000 1.157 180 S CA -1.329 56.863 58.200 -0.013 0.000 0.826 180 S CB 1.772 65.021 63.200 0.083 0.000 1.139 180 S HN 0.907 nan 8.310 nan 0.000 0.474 181 R N 0.191 120.704 120.500 0.022 0.000 2.649 181 R HA 0.337 4.678 4.340 0.002 0.000 0.270 181 R C 0.551 176.720 176.300 -0.218 0.000 1.105 181 R CA -0.662 55.452 56.100 0.025 0.000 1.193 181 R CB 0.492 30.835 30.300 0.073 0.000 1.120 181 R HN 0.719 nan 8.270 nan 0.000 0.561 182 R N 0.742 121.048 120.500 -0.323 0.000 2.698 182 R HA -0.044 4.298 4.340 0.002 0.000 0.266 182 R C -0.421 175.850 176.300 -0.049 0.000 1.026 182 R CA 0.307 56.151 56.100 -0.427 0.000 1.102 182 R CB 0.607 30.889 30.300 -0.030 0.000 0.978 182 R HN 0.526 nan 8.270 nan 0.000 0.436 183 S N 1.988 117.725 115.700 0.062 0.000 2.580 183 S HA 0.204 4.675 4.470 0.002 0.000 0.274 183 S C 0.081 174.718 174.600 0.062 0.000 1.329 183 S CA -0.663 57.581 58.200 0.074 0.000 1.036 183 S CB 0.975 64.223 63.200 0.081 0.000 0.919 183 S HN 0.493 nan 8.310 nan 0.000 0.515 184 V N 1.674 121.620 119.914 0.053 0.000 2.592 184 V HA 0.811 4.933 4.120 0.002 0.000 0.278 184 V C 0.019 176.139 176.094 0.044 0.000 1.087 184 V CA -0.318 62.010 62.300 0.048 0.000 1.282 184 V CB -0.556 31.292 31.823 0.043 0.000 1.543 184 V HN 0.891 nan 8.190 nan 0.000 0.606 185 A N 0.763 123.611 122.820 0.047 0.000 2.498 185 A HA 0.875 5.197 4.320 0.002 0.000 0.298 185 A C 0.121 177.730 177.584 0.042 0.000 1.075 185 A CA -0.270 51.793 52.037 0.042 0.000 0.714 185 A CB 1.792 20.819 19.000 0.044 0.000 1.299 185 A HN 0.970 nan 8.150 nan 0.000 0.407 186 S N 0.987 116.709 115.700 0.037 0.000 2.405 186 S HA 0.535 5.006 4.470 0.002 0.000 0.291 186 S C -0.378 174.244 174.600 0.037 0.000 1.137 186 S CA -0.073 58.146 58.200 0.032 0.000 1.061 186 S CB -0.464 62.752 63.200 0.027 0.000 1.001 186 S HN 0.448 nan 8.310 nan 0.000 0.507 187 I N 3.989 124.579 120.570 0.033 0.000 2.359 187 I HA 0.147 4.318 4.170 0.002 0.000 0.284 187 I C 0.879 176.989 176.117 -0.012 0.000 1.018 187 I CA -0.712 60.612 61.300 0.039 0.000 1.173 187 I CB 1.554 39.586 38.000 0.053 0.000 1.326 187 I HN 0.459 nan 8.210 nan 0.000 0.462 188 V N 5.161 125.037 119.914 -0.065 0.000 2.515 188 V HA 0.074 4.195 4.120 0.002 0.000 0.250 188 V C 1.186 177.051 176.094 -0.381 0.000 1.058 188 V CA 1.309 63.447 62.300 -0.270 0.000 1.064 188 V CB -1.111 30.412 31.823 -0.499 0.000 0.675 188 V HN 0.981 nan 8.190 nan 0.000 0.461 189 G N -1.525 107.146 108.800 -0.215 0.000 2.324 189 G HA2 0.252 4.213 3.960 0.002 0.000 0.293 189 G HA3 0.252 4.213 3.960 0.002 0.000 0.293 189 G C -0.847 174.243 174.900 0.317 0.000 1.297 189 G CA -0.295 44.789 45.100 -0.027 0.000 0.853 189 G HN -0.115 nan 8.290 nan 0.000 0.535 190 T N 1.578 116.307 114.554 0.291 0.000 2.751 190 T HA 0.373 4.725 4.350 0.002 0.000 0.290 190 T C 0.655 175.512 174.700 0.261 0.000 0.919 190 T CA 0.219 62.473 62.100 0.257 0.000 1.136 190 T CB 0.082 69.085 68.868 0.225 0.000 0.875 190 T HN 0.398 nan 8.240 nan 0.000 0.532 191 L N 4.639 125.929 121.223 0.112 0.000 2.315 191 L HA 0.473 4.815 4.340 0.002 0.000 0.283 191 L C 0.047 176.879 176.870 -0.064 0.000 1.089 191 L CA -0.304 54.495 54.840 -0.067 0.000 0.833 191 L CB 0.708 42.709 42.059 -0.096 0.000 1.170 191 L HN 0.356 nan 8.230 nan 0.000 0.442 192 V N 4.833 124.680 119.914 -0.110 0.000 3.040 192 V HA 0.528 4.649 4.120 0.002 0.000 0.312 192 V C -0.468 175.539 176.094 -0.145 0.000 1.115 192 V CA -0.740 61.460 62.300 -0.167 0.000 0.998 192 V CB 2.928 34.557 31.823 -0.323 0.000 1.042 192 V HN 0.774 nan 8.190 nan 0.000 0.433 193 R N 3.862 124.281 120.500 -0.136 0.000 2.604 193 R HA 0.638 4.979 4.340 0.002 0.000 0.287 193 R C -0.740 175.499 176.300 -0.101 0.000 0.970 193 R CA -0.715 55.333 56.100 -0.087 0.000 0.946 193 R CB 1.391 31.662 30.300 -0.049 0.000 1.127 193 R HN 0.608 nan 8.270 nan 0.000 0.473 194 M N 1.891 121.450 119.600 -0.068 0.000 2.494 194 M HA 0.317 4.799 4.480 0.002 0.000 0.300 194 M C 0.312 176.578 176.300 -0.056 0.000 1.189 194 M CA -0.263 54.993 55.300 -0.073 0.000 0.982 194 M CB 0.809 33.381 32.600 -0.047 0.000 1.534 194 M HN 0.869 nan 8.290 nan 0.000 0.488 195 A N 1.470 124.244 122.820 -0.077 0.000 2.251 195 A HA -0.090 4.231 4.320 0.002 0.000 0.283 195 A C -2.139 175.354 177.584 -0.151 0.000 1.415 195 A CA -0.104 51.870 52.037 -0.105 0.000 0.742 195 A CB -2.225 16.729 19.000 -0.077 0.000 1.151 195 A HN 0.549 nan 8.150 nan 0.000 0.354 196 P HA 0.526 nan 4.420 nan 0.000 0.280 196 P C 0.021 177.291 177.300 -0.049 0.000 1.272 196 P CA -0.546 62.494 63.100 -0.100 0.000 0.819 196 P CB 0.973 32.639 31.700 -0.057 0.000 1.122 197 V N 0.954 120.825 119.914 -0.072 0.000 2.529 197 V HA 0.119 4.240 4.120 0.002 0.000 0.292 197 V C 0.590 176.658 176.094 -0.044 0.000 1.028 197 V CA 0.374 62.546 62.300 -0.213 0.000 1.074 197 V CB 0.566 32.066 31.823 -0.539 0.000 0.958 197 V HN 0.260 nan 8.190 nan 0.000 0.481 198 V N 3.524 123.374 119.914 -0.106 0.000 2.888 198 V HA 0.613 4.734 4.120 0.002 0.000 0.309 198 V C 0.620 176.661 176.094 -0.089 0.000 1.114 198 V CA -0.555 61.723 62.300 -0.037 0.000 0.940 198 V CB 2.122 33.785 31.823 -0.266 0.000 1.021 198 V HN 0.956 nan 8.190 nan 0.000 0.426 199 G N 1.877 110.665 108.800 -0.021 0.000 2.321 199 G HA2 0.345 4.306 3.960 0.002 0.000 0.237 199 G HA3 0.345 4.306 3.960 0.002 0.000 0.237 199 G C 1.075 175.948 174.900 -0.045 0.000 1.282 199 G CA 0.413 45.496 45.100 -0.028 0.000 0.886 199 G HN 1.236 nan 8.290 nan 0.000 0.528 200 A N 1.820 124.620 122.820 -0.034 0.000 1.933 200 A HA -0.110 4.212 4.320 0.002 0.000 0.218 200 A C 2.580 180.177 177.584 0.021 0.000 1.175 200 A CA 1.900 53.931 52.037 -0.010 0.000 0.628 200 A CB -0.669 18.325 19.000 -0.010 0.000 0.814 200 A HN 0.716 nan 8.150 nan 0.000 0.444 201 c N -1.339 117.252 118.600 -0.016 0.000 2.413 201 c HA -0.155 4.416 4.570 0.002 0.000 0.277 201 c C 2.730 176.789 174.090 -0.052 0.000 1.228 201 c CA 1.425 57.712 56.329 -0.070 0.000 1.731 201 c CB -1.242 41.124 42.510 -0.241 0.000 2.042 201 c HN 0.704 nan 8.230 nan 0.000 0.468 202 M N 0.806 120.397 119.600 -0.016 0.000 2.082 202 M HA -0.233 4.248 4.480 0.002 0.000 0.258 202 M C 2.451 178.748 176.300 -0.005 0.000 1.071 202 M CA 2.432 57.724 55.300 -0.013 0.000 1.103 202 M CB -0.454 32.140 32.600 -0.011 0.000 1.307 202 M HN 0.463 nan 8.290 nan 0.000 0.409 203 A N 0.074 122.859 122.820 -0.058 0.000 1.883 203 A HA -0.188 4.133 4.320 0.002 0.000 0.217 203 A C 2.094 179.775 177.584 0.162 0.000 1.186 203 A CA 1.676 53.709 52.037 -0.008 0.000 0.624 203 A CB -0.684 18.288 19.000 -0.045 0.000 0.822 203 A HN 0.485 nan 8.150 nan 0.000 0.444 204 R N -0.624 119.966 120.500 0.149 0.000 2.090 204 R HA -0.066 4.275 4.340 0.002 0.000 0.228 204 R C 2.178 178.639 176.300 0.268 0.000 1.110 204 R CA 1.302 57.558 56.100 0.259 0.000 0.973 204 R CB -0.390 30.136 30.300 0.376 0.000 0.869 204 R HN 0.704 nan 8.270 nan 0.000 0.440 205 Q N -0.011 119.805 119.800 0.026 0.000 2.364 205 Q HA 0.021 4.362 4.340 0.002 0.000 0.207 205 Q C 1.156 177.167 176.000 0.018 0.000 0.970 205 Q CA 0.913 56.597 55.803 -0.199 0.000 0.888 205 Q CB 0.189 28.645 28.738 -0.471 0.000 0.951 205 Q HN 0.221 nan 8.270 nan 0.000 0.469 206 A N 1.010 123.924 122.820 0.158 0.000 2.412 206 A HA 0.032 4.354 4.320 0.002 0.000 0.253 206 A C -0.098 177.643 177.584 0.262 0.000 1.334 206 A CA 0.160 52.347 52.037 0.251 0.000 0.929 206 A CB 0.089 19.416 19.000 0.545 0.000 0.983 206 A HN 0.055 nan 8.150 nan 0.000 0.508 207 E N -0.268 120.065 120.200 0.222 0.000 2.359 207 E HA 0.685 5.036 4.350 0.002 0.000 0.266 207 E C -0.370 176.328 176.600 0.164 0.000 0.920 207 E CA -0.118 56.405 56.400 0.205 0.000 0.788 207 E CB 1.963 31.791 29.700 0.214 0.000 1.279 207 E HN 0.380 nan 8.360 nan 0.000 0.438 208 S N -0.892 114.887 115.700 0.132 0.000 2.930 208 S HA 0.369 4.840 4.470 0.002 0.000 0.306 208 S C -0.945 173.703 174.600 0.081 0.000 1.238 208 S CA -0.759 57.501 58.200 0.101 0.000 1.000 208 S CB 0.526 63.767 63.200 0.068 0.000 1.342 208 S HN 0.413 nan 8.310 nan 0.000 0.575 209 S N 0.926 116.660 115.700 0.057 0.000 2.475 209 S HA 0.736 5.208 4.470 0.002 0.000 0.249 209 S C -0.503 174.120 174.600 0.037 0.000 1.298 209 S CA -0.375 57.853 58.200 0.046 0.000 1.125 209 S CB -0.655 62.566 63.200 0.035 0.000 1.054 209 S HN 0.938 nan 8.310 nan 0.000 0.484 222 A N 1.733 124.567 122.820 0.023 0.000 2.327 222 A HA 0.545 4.867 4.320 0.002 0.000 0.283 222 A C -0.142 177.457 177.584 0.025 0.000 1.127 222 A CA -0.275 51.774 52.037 0.020 0.000 0.810 222 A CB 0.511 19.515 19.000 0.005 0.000 1.066 222 A HN 0.628 nan 8.150 nan 0.000 0.492 223 M N 3.358 122.978 119.600 0.034 0.000 2.188 223 M HA 0.227 4.708 4.480 0.002 0.000 0.354 223 M C -0.823 175.485 176.300 0.012 0.000 1.342 223 M CA -0.060 55.263 55.300 0.039 0.000 1.117 223 M CB 0.355 32.992 32.600 0.063 0.000 1.670 223 M HN 0.385 nan 8.290 nan 0.000 0.466 224 V N 7.769 127.686 119.914 0.006 0.000 2.352 224 V HA 0.132 4.253 4.120 0.002 0.000 0.253 224 V C 0.220 176.294 176.094 -0.033 0.000 1.083 224 V CA -0.011 62.280 62.300 -0.014 0.000 0.993 224 V CB -0.300 31.517 31.823 -0.010 0.000 1.111 224 V HN 0.724 nan 8.190 nan 0.000 0.490 225 L N 5.641 126.830 121.223 -0.058 0.000 2.350 225 L HA 0.627 4.968 4.340 0.002 0.000 0.275 225 L C -0.145 176.634 176.870 -0.150 0.000 1.099 225 L CA -0.188 54.592 54.840 -0.100 0.000 0.808 225 L CB 1.704 43.697 42.059 -0.110 0.000 1.149 225 L HN 0.317 nan 8.230 nan 0.000 0.442 226 V N 2.003 121.812 119.914 -0.175 0.000 3.114 226 V HA 0.349 4.471 4.120 0.002 0.000 0.308 226 V C -1.240 174.740 176.094 -0.190 0.000 1.168 226 V CA -0.599 61.598 62.300 -0.171 0.000 1.015 226 V CB 2.696 34.488 31.823 -0.051 0.000 1.050 226 V HN 0.361 nan 8.190 nan 0.000 0.433 227 Y N 3.964 124.305 120.300 0.068 0.000 2.486 227 Y HA 0.211 4.762 4.550 0.002 0.000 0.348 227 Y C 0.877 176.870 175.900 0.155 0.000 1.000 227 Y CA -0.079 58.078 58.100 0.095 0.000 1.253 227 Y CB 0.135 38.644 38.460 0.083 0.000 1.140 227 Y HN 0.684 nan 8.280 nan 0.000 0.526 228 Y N 2.152 122.528 120.300 0.127 0.000 2.132 228 Y HA -0.333 4.218 4.550 0.002 0.000 0.280 228 Y C 1.722 177.652 175.900 0.050 0.000 1.193 228 Y CA 2.094 60.218 58.100 0.040 0.000 1.157 228 Y CB -0.200 38.255 38.460 -0.008 0.000 0.966 228 Y HN 0.646 nan 8.280 nan 0.000 0.511 229 E N -0.604 119.701 120.200 0.175 0.000 2.160 229 E HA -0.169 4.182 4.350 0.002 0.000 0.195 229 E C 2.280 178.938 176.600 0.096 0.000 0.991 229 E CA 1.664 58.101 56.400 0.061 0.000 0.810 229 E CB -0.370 29.359 29.700 0.048 0.000 0.742 229 E HN 0.518 nan 8.360 nan 0.000 0.466 230 S N 0.204 116.014 115.700 0.182 0.000 2.561 230 S HA -0.026 4.446 4.470 0.002 0.000 0.225 230 S C 1.553 176.262 174.600 0.181 0.000 0.977 230 S CA 0.763 59.090 58.200 0.212 0.000 0.926 230 S CB -0.130 63.242 63.200 0.288 0.000 0.769 230 S HN 0.425 nan 8.310 nan 0.000 0.533 231 I N -2.877 117.768 120.570 0.124 0.000 4.541 231 I HA 0.530 4.701 4.170 0.002 0.000 0.337 231 I C 1.435 177.558 176.117 0.009 0.000 1.338 231 I CA 0.327 61.676 61.300 0.081 0.000 1.244 231 I CB -0.729 37.356 38.000 0.142 0.000 1.417 231 I HN 0.148 nan 8.210 nan 0.000 0.501 232 A N 0.602 123.409 122.820 -0.022 0.000 2.225 232 A HA 0.048 4.370 4.320 0.002 0.000 0.215 232 A C 0.220 177.629 177.584 -0.292 0.000 1.164 232 A CA 1.111 53.042 52.037 -0.178 0.000 0.710 232 A CB -0.550 18.220 19.000 -0.383 0.000 0.780 232 A HN 0.511 nan 8.150 nan 0.000 0.473 233 Y N -1.331 118.844 120.300 -0.208 0.000 2.512 233 Y HA 0.425 4.976 4.550 0.001 0.000 0.348 233 Y C 0.658 176.357 175.900 -0.335 0.000 0.990 233 Y CA -0.957 56.997 58.100 -0.244 0.000 1.033 233 Y CB 1.720 40.021 38.460 -0.264 0.000 1.259 233 Y HN 0.042 nan 8.280 nan 0.000 0.461 234 S N 1.925 117.609 115.700 -0.026 0.000 2.587 234 S HA 0.282 4.754 4.470 0.002 0.000 0.260 234 S C -0.669 173.807 174.600 -0.206 0.000 1.353 234 S CA -0.182 57.981 58.200 -0.062 0.000 0.995 234 S CB 0.342 63.555 63.200 0.022 0.000 0.912 234 S HN 0.379 nan 8.310 nan 0.000 0.568 235 F N 0.000 119.984 119.950 0.057 0.000 2.286 235 F HA 0.000 4.528 4.527 0.001 0.000 0.279 235 F CA 0.000 58.022 58.000 0.037 0.000 1.383 235 F CB 0.000 39.020 39.000 0.033 0.000 1.145 235 F HN 0.000 nan 8.300 nan 0.000 0.574