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 1wmz_1_B DATA FIRST_RESID 1 DATA SEQUENCE NQcPTDWEAE GDHcYRFFNT LTTWENAHHE cVSYSCSTLN VRSDLVSVHS DATA SEQUENCE AAEQAYVFNY WRGIDSQAGQ LWIGLYDKYN EGDFIWTDGS KVGYTKWAGG DATA SEQUENCE QPDNWNNAED YGQFRHTEGG AWNDNSAAAQ AKYMcKLTFE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.498 175.510 -0.020 0.000 1.280 1 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 1 N CB 0.000 38.492 38.487 0.008 0.000 1.341 2 Q N -0.604 119.169 119.800 -0.046 0.000 2.186 2 Q HA 0.465 4.891 4.340 0.144 0.000 0.241 2 Q C -0.791 175.178 176.000 -0.051 0.000 0.849 2 Q CA -0.289 55.471 55.803 -0.071 0.000 1.053 2 Q CB 0.088 28.742 28.738 -0.141 0.000 1.146 2 Q HN 0.568 nan 8.270 nan 0.000 0.475 3 c N 2.214 120.824 118.600 0.017 0.000 2.539 3 c HA 0.387 5.043 4.570 0.144 0.000 0.392 3 c C -1.705 172.424 174.090 0.065 0.000 1.269 3 c CA -1.354 55.017 56.329 0.071 0.000 2.250 3 c CB 0.081 42.690 42.510 0.165 0.000 2.584 3 c HN 0.354 nan 8.230 nan 0.000 0.589 4 P HA 0.092 nan 4.420 nan 0.000 0.268 4 P C -0.137 177.291 177.300 0.213 0.000 1.208 4 P CA 0.242 63.374 63.100 0.054 0.000 0.777 4 P CB 0.170 31.800 31.700 -0.117 0.000 0.875 5 T N 2.899 117.564 114.554 0.184 0.000 2.933 5 T HA -0.032 4.405 4.350 0.144 0.000 0.306 5 T C 0.496 175.353 174.700 0.261 0.000 1.045 5 T CA 0.748 62.956 62.100 0.180 0.000 1.143 5 T CB -0.358 68.585 68.868 0.126 0.000 1.003 5 T HN 0.580 nan 8.240 nan 0.000 0.540 6 D N -0.257 120.236 120.400 0.156 0.000 2.911 6 D HA -0.123 4.603 4.640 0.144 0.000 0.199 6 D C -0.521 175.734 176.300 -0.075 0.000 1.041 6 D CA 1.031 55.044 54.000 0.022 0.000 1.013 6 D CB -1.152 39.617 40.800 -0.052 0.000 1.093 6 D HN 0.609 nan 8.370 nan 0.000 0.431 7 W N 1.209 122.505 121.300 -0.008 0.000 2.578 7 W HA 0.538 5.284 4.660 0.144 0.000 0.346 7 W C 0.700 177.240 176.519 0.036 0.000 1.075 7 W CA -0.470 56.891 57.345 0.027 0.000 1.233 7 W CB 0.807 30.291 29.460 0.040 0.000 1.358 7 W HN -0.305 nan 8.180 nan 0.000 0.574 8 E N 1.184 121.540 120.200 0.261 0.000 2.202 8 E HA 0.638 5.074 4.350 0.144 0.000 0.272 8 E C -0.682 176.078 176.600 0.267 0.000 0.951 8 E CA -0.876 55.601 56.400 0.129 0.000 0.813 8 E CB 1.886 31.471 29.700 -0.191 0.000 1.151 8 E HN 0.428 nan 8.360 nan 0.000 0.398 9 A N 1.858 124.781 122.820 0.173 0.000 2.306 9 A HA 0.545 4.951 4.320 0.144 0.000 0.314 9 A C -0.343 177.265 177.584 0.040 0.000 1.164 9 A CA -0.327 51.802 52.037 0.154 0.000 0.822 9 A CB 0.669 19.718 19.000 0.083 0.000 1.130 9 A HN 0.512 nan 8.150 nan 0.000 0.496 10 E N 1.124 121.343 120.200 0.032 0.000 2.349 10 E HA 0.489 4.926 4.350 0.144 0.000 0.290 10 E C 0.358 176.967 176.600 0.015 0.000 0.901 10 E CA 0.770 57.052 56.400 -0.197 0.000 0.800 10 E CB 0.884 29.988 29.700 -0.993 0.000 1.303 10 E HN 1.970 nan 8.360 nan 0.000 0.397 11 G N 4.336 113.128 108.800 -0.013 0.000 2.583 11 G HA2 -0.342 3.704 3.960 0.144 0.000 0.292 11 G HA3 -0.342 3.704 3.960 0.144 0.000 0.292 11 G C 0.354 175.267 174.900 0.021 0.000 1.203 11 G CA 0.357 45.473 45.100 0.026 0.000 0.987 11 G HN 0.591 nan 8.290 nan 0.000 0.554 12 D N 1.468 121.863 120.400 -0.008 0.000 2.336 12 D HA 0.284 5.010 4.640 0.144 0.000 0.228 12 D C 0.743 176.877 176.300 -0.278 0.000 1.120 12 D CA 0.508 54.408 54.000 -0.167 0.000 0.839 12 D CB -0.078 40.566 40.800 -0.260 0.000 0.932 12 D HN 0.464 nan 8.370 nan 0.000 0.509 13 H N -1.412 117.744 119.070 0.144 0.000 2.946 13 H HA 0.446 5.090 4.556 0.146 0.000 0.365 13 H C -0.576 174.817 175.328 0.108 0.000 1.197 13 H CA -0.625 55.471 56.048 0.080 0.000 1.131 13 H CB 1.552 31.215 29.762 -0.164 0.000 1.849 13 H HN -0.075 nan 8.280 nan 0.000 0.555 14 c N 1.498 120.182 118.600 0.139 0.000 2.614 14 c HA 0.626 5.282 4.570 0.144 0.000 0.320 14 c C -0.777 173.410 174.090 0.160 0.000 1.200 14 c CA -0.707 55.772 56.329 0.250 0.000 1.700 14 c CB 0.132 42.793 42.510 0.251 0.000 2.275 14 c HN 0.598 nan 8.230 nan 0.000 0.492 15 Y N 0.255 120.873 120.300 0.530 0.000 2.545 15 Y HA 0.763 5.399 4.550 0.143 0.000 0.348 15 Y C 0.139 176.238 175.900 0.332 0.000 1.002 15 Y CA -0.874 57.527 58.100 0.502 0.000 1.039 15 Y CB 1.345 40.121 38.460 0.527 0.000 1.271 15 Y HN 0.602 nan 8.280 nan 0.000 0.467 16 R N 1.962 122.526 120.500 0.107 0.000 2.515 16 R HA 0.430 4.857 4.340 0.144 0.000 0.278 16 R C -2.240 173.797 176.300 -0.439 0.000 1.107 16 R CA -0.620 55.202 56.100 -0.463 0.000 0.945 16 R CB 1.134 30.347 30.300 -1.811 0.000 1.219 16 R HN 0.600 nan 8.270 nan 0.000 0.434 17 F N 5.343 124.893 119.950 -0.666 0.000 2.404 17 F HA 0.507 5.119 4.527 0.142 0.000 0.345 17 F C -1.530 173.729 175.800 -0.903 0.000 1.110 17 F CA -0.830 56.708 58.000 -0.769 0.000 1.130 17 F CB 0.610 39.031 39.000 -0.965 0.000 1.129 17 F HN 0.406 nan 8.300 nan 0.000 0.500 18 F N 5.081 124.174 119.950 -1.429 0.000 2.402 18 F HA 0.262 4.875 4.527 0.143 0.000 0.355 18 F C 0.534 175.380 175.800 -1.591 0.000 1.123 18 F CA -0.743 56.417 58.000 -1.399 0.000 1.021 18 F CB 0.853 38.949 39.000 -1.507 0.000 1.160 18 F HN 0.430 nan 8.300 nan 0.000 0.451 19 N N 2.608 120.653 118.700 -1.090 0.000 3.250 19 N HA 0.145 4.972 4.740 0.144 0.000 0.307 19 N C -1.133 174.241 175.510 -0.227 0.000 1.355 19 N CA 0.183 52.821 53.050 -0.687 0.000 1.192 19 N CB 0.046 38.337 38.487 -0.326 0.000 1.478 19 N HN 0.485 nan 8.380 nan 0.000 0.543 20 T N 0.852 115.311 114.554 -0.158 0.000 2.921 20 T HA 0.333 4.770 4.350 0.144 0.000 0.297 20 T C -0.006 174.758 174.700 0.106 0.000 1.013 20 T CA -0.591 61.516 62.100 0.012 0.000 0.990 20 T CB 1.343 70.251 68.868 0.067 0.000 1.023 20 T HN 0.069 nan 8.240 nan 0.000 0.447 21 L N 2.858 124.142 121.223 0.102 0.000 2.410 21 L HA 0.573 5.000 4.340 0.144 0.000 0.273 21 L C 0.763 177.732 176.870 0.166 0.000 1.144 21 L CA 0.283 55.202 54.840 0.132 0.000 0.863 21 L CB 0.882 42.998 42.059 0.095 0.000 1.140 21 L HN 0.663 nan 8.230 nan 0.000 0.463 22 T N 0.588 115.288 114.554 0.243 0.000 2.711 22 T HA 0.383 4.820 4.350 0.144 0.000 0.302 22 T C -0.461 174.452 174.700 0.355 0.000 1.373 22 T CA -0.345 61.876 62.100 0.202 0.000 1.000 22 T CB 1.494 70.415 68.868 0.087 0.000 1.483 22 T HN 0.668 nan 8.240 nan 0.000 0.499 23 T N -0.566 114.086 114.554 0.163 0.000 2.849 23 T HA 0.267 4.704 4.350 0.144 0.000 0.284 23 T C 0.909 175.418 174.700 -0.318 0.000 1.004 23 T CA -0.339 61.827 62.100 0.111 0.000 1.021 23 T CB 0.712 69.567 68.868 -0.023 0.000 1.013 23 T HN 0.766 nan 8.240 nan 0.000 0.527 24 W N 0.990 121.595 121.300 -1.158 0.000 2.358 24 W HA -0.090 4.668 4.660 0.164 0.000 0.303 24 W C 2.395 178.412 176.519 -0.837 0.000 1.208 24 W CA 1.702 58.045 57.345 -1.670 0.000 1.274 24 W CB -0.180 28.135 29.460 -1.909 0.000 1.138 24 W HN 0.977 nan 8.180 nan 0.000 0.515 25 E N 0.602 120.620 120.200 -0.303 0.000 2.058 25 E HA -0.323 4.114 4.350 0.144 0.000 0.194 25 E C 1.851 178.315 176.600 -0.228 0.000 0.997 25 E CA 2.146 58.449 56.400 -0.161 0.000 0.801 25 E CB -0.866 28.806 29.700 -0.046 0.000 0.746 25 E HN 0.291 nan 8.360 nan 0.000 0.450 26 N N -0.351 118.207 118.700 -0.237 0.000 2.142 26 N HA -0.081 4.745 4.740 0.144 0.000 0.186 26 N C 1.595 176.847 175.510 -0.429 0.000 1.023 26 N CA 1.708 54.620 53.050 -0.231 0.000 0.852 26 N CB -0.452 37.922 38.487 -0.188 0.000 0.998 26 N HN 0.285 nan 8.380 nan 0.000 0.424 27 A N -0.283 122.146 122.820 -0.652 0.000 1.908 27 A HA -0.231 4.175 4.320 0.144 0.000 0.218 27 A C 2.141 179.280 177.584 -0.741 0.000 1.181 27 A CA 1.797 53.232 52.037 -1.002 0.000 0.627 27 A CB -1.285 17.160 19.000 -0.926 0.000 0.818 27 A HN 0.674 nan 8.150 nan 0.000 0.445 28 H N -1.820 116.689 119.070 -0.936 0.000 2.290 28 H HA -0.213 4.430 4.556 0.145 0.000 0.298 28 H C 2.217 177.203 175.328 -0.570 0.000 1.087 28 H CA 1.608 57.123 56.048 -0.887 0.000 1.291 28 H CB -0.116 28.914 29.762 -1.220 0.000 1.369 28 H HN 0.621 nan 8.280 nan 0.000 0.492 29 H N 0.386 119.212 119.070 -0.407 0.000 2.319 29 H HA -0.118 4.525 4.556 0.144 0.000 0.299 29 H C 2.366 177.522 175.328 -0.286 0.000 1.092 29 H CA 1.371 57.206 56.048 -0.354 0.000 1.302 29 H CB 0.014 29.595 29.762 -0.301 0.000 1.373 29 H HN 0.507 nan 8.280 nan 0.000 0.497 30 E N 0.228 120.299 120.200 -0.215 0.000 2.085 30 E HA -0.145 4.291 4.350 0.144 0.000 0.194 30 E C 2.613 179.186 176.600 -0.046 0.000 0.994 30 E CA 0.739 57.009 56.400 -0.216 0.000 0.801 30 E CB -0.520 28.970 29.700 -0.350 0.000 0.743 30 E HN 0.396 nan 8.360 nan 0.000 0.453 31 c N 0.224 118.822 118.600 -0.003 0.000 2.446 31 c HA -0.055 4.602 4.570 0.144 0.000 0.277 31 c C 2.856 177.072 174.090 0.209 0.000 1.275 31 c CA 0.309 56.781 56.329 0.237 0.000 1.727 31 c CB -0.813 41.792 42.510 0.158 0.000 2.010 31 c HN 0.193 nan 8.230 nan 0.000 0.486 32 V N 1.945 121.872 119.914 0.023 0.000 2.626 32 V HA -0.158 4.049 4.120 0.144 0.000 0.252 32 V C 2.563 178.637 176.094 -0.034 0.000 1.067 32 V CA 2.250 64.539 62.300 -0.018 0.000 1.081 32 V CB -0.849 30.891 31.823 -0.139 0.000 0.686 32 V HN 0.777 nan 8.190 nan 0.000 0.468 33 S N -0.667 114.969 115.700 -0.108 0.000 2.469 33 S HA -0.181 4.375 4.470 0.144 0.000 0.238 33 S C 1.566 175.993 174.600 -0.289 0.000 0.998 33 S CA 1.107 59.168 58.200 -0.232 0.000 0.957 33 S CB -0.654 62.332 63.200 -0.357 0.000 0.764 33 S HN 0.670 nan 8.310 nan 0.000 0.514 34 Y N 2.207 122.558 120.300 0.086 0.000 2.461 34 Y HA 0.383 5.018 4.550 0.143 0.000 0.277 34 Y C 1.207 177.106 175.900 -0.002 0.000 1.182 34 Y CA -0.393 57.781 58.100 0.123 0.000 1.276 34 Y CB -0.107 38.571 38.460 0.364 0.000 1.087 34 Y HN 0.178 nan 8.280 nan 0.000 0.519 35 S N -0.216 115.519 115.700 0.058 0.000 2.579 35 S HA 0.140 4.696 4.470 0.144 0.000 0.275 35 S C -0.224 174.366 174.600 -0.017 0.000 1.345 35 S CA -0.368 57.826 58.200 -0.010 0.000 1.031 35 S CB 0.643 63.828 63.200 -0.025 0.000 0.892 35 S HN 0.248 nan 8.310 nan 0.000 0.529 36 C N 2.840 122.120 119.300 -0.034 0.000 2.534 36 C HA 0.309 4.856 4.460 0.144 0.000 0.309 36 C C 1.816 176.797 174.990 -0.015 0.000 1.072 36 C CA -0.876 58.131 59.018 -0.018 0.000 1.441 36 C CB -0.285 27.447 27.740 -0.015 0.000 1.906 36 C HN 1.089 nan 8.230 nan 0.000 0.429 37 S N 1.320 117.013 115.700 -0.013 0.000 2.399 37 S HA -0.180 4.377 4.470 0.144 0.000 0.231 37 S C 1.749 176.348 174.600 -0.002 0.000 1.022 37 S CA 2.040 60.235 58.200 -0.009 0.000 0.983 37 S CB -0.671 62.523 63.200 -0.010 0.000 0.803 37 S HN 0.855 nan 8.310 nan 0.000 0.480 38 T N 0.244 114.798 114.554 -0.000 0.000 2.929 38 T HA 0.139 4.576 4.350 0.144 0.000 0.271 38 T C 1.391 176.096 174.700 0.009 0.000 1.085 38 T CA 0.912 63.014 62.100 0.003 0.000 1.125 38 T CB -0.524 68.346 68.868 0.003 0.000 0.874 38 T HN 0.460 nan 8.240 nan 0.000 0.494 39 L N 0.401 121.633 121.223 0.015 0.000 2.808 39 L HA 0.365 4.791 4.340 0.144 0.000 0.246 39 L C 0.097 176.996 176.870 0.048 0.000 1.153 39 L CA -0.382 54.478 54.840 0.033 0.000 0.956 39 L CB -0.206 41.880 42.059 0.045 0.000 1.270 39 L HN 0.144 nan 8.230 nan 0.000 0.528 40 N N 0.387 119.101 118.700 0.023 0.000 2.735 40 N HA -0.143 4.684 4.740 0.144 0.000 0.248 40 N C -0.343 175.167 175.510 0.001 0.000 1.083 40 N CA 0.443 53.502 53.050 0.015 0.000 0.703 40 N CB -1.368 37.134 38.487 0.025 0.000 1.005 40 N HN 0.059 nan 8.380 nan 0.000 0.550 41 V N 1.547 121.443 119.914 -0.030 0.000 2.364 41 V HA 0.276 4.482 4.120 0.144 0.000 0.272 41 V C 0.686 176.686 176.094 -0.157 0.000 1.036 41 V CA -0.494 61.717 62.300 -0.149 0.000 0.880 41 V CB 1.544 33.275 31.823 -0.152 0.000 0.991 41 V HN 0.044 nan 8.190 nan 0.000 0.460 42 R N 3.028 123.414 120.500 -0.191 0.000 2.255 42 R HA 0.514 4.940 4.340 0.144 0.000 0.326 42 R C -0.097 176.120 176.300 -0.138 0.000 0.986 42 R CA -0.241 55.787 56.100 -0.119 0.000 0.847 42 R CB 1.439 31.695 30.300 -0.074 0.000 1.111 42 R HN 0.624 nan 8.270 nan 0.000 0.452 43 S N 1.571 117.232 115.700 -0.065 0.000 2.489 43 S HA 0.508 5.065 4.470 0.144 0.000 0.291 43 S C -0.805 173.832 174.600 0.062 0.000 1.151 43 S CA -0.407 57.799 58.200 0.010 0.000 1.082 43 S CB 0.873 64.156 63.200 0.139 0.000 1.019 43 S HN 0.546 nan 8.310 nan 0.000 0.492 44 D N 1.936 122.383 120.400 0.079 0.000 2.677 44 D HA 0.327 5.053 4.640 0.144 0.000 0.298 44 D C -0.803 175.529 176.300 0.052 0.000 1.250 44 D CA -0.553 53.484 54.000 0.061 0.000 0.888 44 D CB 1.119 41.935 40.800 0.028 0.000 1.397 44 D HN 0.517 nan 8.370 nan 0.000 0.461 45 L N 1.010 122.208 121.223 -0.041 0.000 2.483 45 L HA 0.102 4.529 4.340 0.144 0.000 0.276 45 L C 0.958 177.815 176.870 -0.021 0.000 1.213 45 L CA -0.200 54.605 54.840 -0.058 0.000 0.843 45 L CB 0.735 42.661 42.059 -0.222 0.000 1.107 45 L HN 0.176 nan 8.230 nan 0.000 0.487 46 V N 3.674 123.589 119.914 0.002 0.000 2.617 46 V HA 0.019 4.226 4.120 0.144 0.000 0.304 46 V C 0.497 176.464 176.094 -0.212 0.000 1.040 46 V CA 0.061 62.334 62.300 -0.045 0.000 1.149 46 V CB 1.122 32.973 31.823 0.046 0.000 0.914 46 V HN 0.902 nan 8.190 nan 0.000 0.487 47 S N 5.951 121.383 115.700 -0.447 0.000 2.549 47 S HA 0.812 5.369 4.470 0.144 0.000 0.297 47 S C -0.872 173.148 174.600 -0.966 0.000 1.115 47 S CA -0.811 56.614 58.200 -1.291 0.000 1.059 47 S CB 1.943 64.414 63.200 -1.215 0.000 1.046 47 S HN 0.720 nan 8.310 nan 0.000 0.506 48 V N 3.007 122.161 119.914 -1.267 0.000 2.483 48 V HA 0.430 4.637 4.120 0.144 0.000 0.297 48 V C -0.229 175.725 176.094 -0.233 0.000 1.027 48 V CA -0.585 61.553 62.300 -0.270 0.000 0.855 48 V CB 1.317 33.345 31.823 0.342 0.000 0.995 48 V HN 1.069 nan 8.190 nan 0.000 0.424 49 H N 2.331 121.450 119.070 0.081 0.000 3.058 49 H HA 0.370 5.014 4.556 0.146 0.000 0.266 49 H C 0.513 175.860 175.328 0.033 0.000 1.135 49 H CA 0.639 56.775 56.048 0.148 0.000 1.174 49 H CB 1.418 31.224 29.762 0.072 0.000 1.581 49 H HN 0.728 nan 8.280 nan 0.000 0.553 50 S N -1.380 114.160 115.700 -0.267 0.000 2.595 50 S HA 0.474 5.030 4.470 0.144 0.000 0.270 50 S C 0.800 174.778 174.600 -1.037 0.000 1.145 50 S CA -0.265 57.612 58.200 -0.539 0.000 0.825 50 S CB 1.364 64.484 63.200 -0.134 0.000 1.107 50 S HN 0.022 nan 8.310 nan 0.000 0.461 51 A N 1.032 123.405 122.820 -0.744 0.000 1.978 51 A HA 0.263 4.670 4.320 0.144 0.000 0.220 51 A C 2.253 179.743 177.584 -0.155 0.000 1.170 51 A CA 2.175 54.001 52.037 -0.351 0.000 0.636 51 A CB -1.521 17.463 19.000 -0.025 0.000 0.810 51 A HN 1.645 nan 8.150 nan 0.000 0.448 52 A N -0.448 122.309 122.820 -0.104 0.000 1.898 52 A HA -0.140 4.266 4.320 0.144 0.000 0.216 52 A C 2.029 179.637 177.584 0.040 0.000 1.181 52 A CA 1.712 53.744 52.037 -0.009 0.000 0.620 52 A CB -0.464 18.537 19.000 0.001 0.000 0.819 52 A HN 0.654 nan 8.150 nan 0.000 0.442 53 E N -0.729 119.472 120.200 0.003 0.000 2.106 53 E HA -0.259 4.177 4.350 0.144 0.000 0.192 53 E C 2.151 178.860 176.600 0.182 0.000 0.984 53 E CA 1.297 57.749 56.400 0.087 0.000 0.806 53 E CB -0.124 29.628 29.700 0.086 0.000 0.750 53 E HN 0.618 nan 8.360 nan 0.000 0.458 54 Q N 0.739 120.604 119.800 0.109 0.000 2.045 54 Q HA -0.196 4.230 4.340 0.144 0.000 0.206 54 Q C 1.895 178.053 176.000 0.264 0.000 0.991 54 Q CA 2.434 58.385 55.803 0.246 0.000 0.851 54 Q CB -0.529 28.287 28.738 0.131 0.000 0.911 54 Q HN 0.316 nan 8.270 nan 0.000 0.418 55 A N -0.775 122.144 122.820 0.165 0.000 1.898 55 A HA -0.167 4.240 4.320 0.144 0.000 0.216 55 A C 2.050 179.771 177.584 0.228 0.000 1.181 55 A CA 1.409 53.561 52.037 0.192 0.000 0.620 55 A CB -1.137 17.932 19.000 0.114 0.000 0.819 55 A HN 0.673 nan 8.150 nan 0.000 0.442 56 Y N 0.538 120.892 120.300 0.091 0.000 2.128 56 Y HA -0.213 4.423 4.550 0.144 0.000 0.284 56 Y C 2.324 178.276 175.900 0.087 0.000 1.154 56 Y CA 2.196 60.311 58.100 0.026 0.000 1.149 56 Y CB -0.245 38.151 38.460 -0.107 0.000 0.976 56 Y HN 0.074 nan 8.280 nan 0.000 0.505 57 V N -0.048 119.969 119.914 0.171 0.000 2.307 57 V HA -0.278 3.929 4.120 0.144 0.000 0.245 57 V C 2.132 178.405 176.094 0.298 0.000 1.045 57 V CA 2.037 64.450 62.300 0.189 0.000 1.024 57 V CB -1.018 31.011 31.823 0.344 0.000 0.651 57 V HN 0.528 nan 8.190 nan 0.000 0.449 58 F N 1.888 122.075 119.950 0.394 0.000 2.102 58 F HA -0.182 4.431 4.527 0.144 0.000 0.298 58 F C 2.301 178.168 175.800 0.112 0.000 1.105 58 F CA 1.932 60.176 58.000 0.406 0.000 1.239 58 F CB -0.362 38.801 39.000 0.273 0.000 0.991 58 F HN 0.191 nan 8.300 nan 0.000 0.474 59 N N -0.755 117.954 118.700 0.014 0.000 2.331 59 N HA -0.196 4.631 4.740 0.144 0.000 0.180 59 N C 1.784 177.165 175.510 -0.214 0.000 1.019 59 N CA 1.090 54.042 53.050 -0.164 0.000 0.881 59 N CB -0.800 37.657 38.487 -0.049 0.000 0.972 59 N HN 0.402 nan 8.380 nan 0.000 0.435 60 Y N 0.528 120.585 120.300 -0.406 0.000 2.133 60 Y HA -0.180 4.457 4.550 0.145 0.000 0.287 60 Y C 2.190 177.868 175.900 -0.370 0.000 1.134 60 Y CA 1.062 58.907 58.100 -0.425 0.000 1.133 60 Y CB -1.030 37.078 38.460 -0.586 0.000 0.987 60 Y HN 0.118 nan 8.280 nan 0.000 0.502 61 W N 2.298 123.127 121.300 -0.786 0.000 2.333 61 W HA -0.194 4.551 4.660 0.143 0.000 0.316 61 W C 1.818 177.793 176.519 -0.907 0.000 1.215 61 W CA 2.337 58.956 57.345 -1.210 0.000 1.278 61 W CB -0.492 28.435 29.460 -0.888 0.000 1.154 61 W HN -0.056 nan 8.180 nan 0.000 0.486 62 R N 0.230 120.213 120.500 -0.862 0.000 2.313 62 R HA 0.111 4.538 4.340 0.144 0.000 0.199 62 R C 2.237 178.230 176.300 -0.512 0.000 0.958 62 R CA 0.914 56.461 56.100 -0.922 0.000 1.047 62 R CB -1.550 28.082 30.300 -1.113 0.000 0.955 62 R HN 0.403 nan 8.270 nan 0.000 0.481 63 G N 0.339 108.921 108.800 -0.362 0.000 2.484 63 G HA2 -0.109 3.937 3.960 0.144 0.000 0.218 63 G HA3 -0.109 3.937 3.960 0.144 0.000 0.218 63 G C 1.386 176.194 174.900 -0.154 0.000 1.130 63 G CA 0.200 45.182 45.100 -0.197 0.000 0.784 63 G HN 0.256 nan 8.290 nan 0.000 0.543 64 I N -0.809 119.642 120.570 -0.198 0.000 3.300 64 I HA 0.183 4.439 4.170 0.144 0.000 0.279 64 I C 0.005 176.082 176.117 -0.066 0.000 1.172 64 I CA -0.083 61.173 61.300 -0.072 0.000 1.431 64 I CB 0.540 38.574 38.000 0.057 0.000 1.240 64 I HN -0.094 nan 8.210 nan 0.000 0.453 65 D N 0.416 120.705 120.400 -0.186 0.000 2.280 65 D HA 0.155 4.881 4.640 0.144 0.000 0.236 65 D C 0.853 177.003 176.300 -0.250 0.000 1.082 65 D CA -0.050 53.881 54.000 -0.115 0.000 0.834 65 D CB 1.391 42.193 40.800 0.004 0.000 1.100 65 D HN 0.075 nan 8.370 nan 0.000 0.486 66 S N 2.549 118.163 115.700 -0.143 0.000 2.524 66 S HA 0.054 4.611 4.470 0.144 0.000 0.216 66 S C 0.685 175.197 174.600 -0.147 0.000 0.987 66 S CA -0.211 57.898 58.200 -0.152 0.000 0.909 66 S CB -0.069 63.075 63.200 -0.094 0.000 0.781 66 S HN 0.516 nan 8.310 nan 0.000 0.521 67 Q N 1.485 121.212 119.800 -0.122 0.000 2.340 67 Q HA 0.575 5.002 4.340 0.144 0.000 0.249 67 Q C -0.102 175.734 176.000 -0.273 0.000 0.957 67 Q CA -0.229 55.498 55.803 -0.126 0.000 0.882 67 Q CB 0.821 29.533 28.738 -0.045 0.000 1.235 67 Q HN 0.489 nan 8.270 nan 0.000 0.439 68 A N 1.542 124.142 122.820 -0.366 0.000 2.511 68 A HA 0.554 4.960 4.320 0.144 0.000 0.242 68 A C 0.539 177.878 177.584 -0.407 0.000 1.069 68 A CA 0.867 52.430 52.037 -0.790 0.000 0.763 68 A CB -0.070 18.682 19.000 -0.414 0.000 1.001 68 A HN 0.836 nan 8.150 nan 0.000 0.498 69 G N 1.174 109.767 108.800 -0.346 0.000 2.345 69 G HA2 0.466 4.512 3.960 0.144 0.000 0.285 69 G HA3 0.466 4.512 3.960 0.144 0.000 0.285 69 G C -1.452 173.635 174.900 0.312 0.000 1.297 69 G CA -0.658 44.468 45.100 0.044 0.000 0.875 69 G HN 0.843 nan 8.290 nan 0.000 0.506 70 Q N -1.513 118.399 119.800 0.187 0.000 2.496 70 Q HA 0.830 5.257 4.340 0.144 0.000 0.286 70 Q C -1.146 174.681 176.000 -0.289 0.000 1.103 70 Q CA -0.722 55.135 55.803 0.090 0.000 0.813 70 Q CB 2.617 31.299 28.738 -0.093 0.000 1.444 70 Q HN 0.735 nan 8.270 nan 0.000 0.443 71 L N 0.753 121.635 121.223 -0.568 0.000 2.372 71 L HA 0.517 4.944 4.340 0.144 0.000 0.273 71 L C -1.797 174.841 176.870 -0.386 0.000 0.989 71 L CA -0.119 54.245 54.840 -0.794 0.000 0.841 71 L CB 0.793 41.941 42.059 -1.518 0.000 1.225 71 L HN 0.638 nan 8.230 nan 0.000 0.414 72 W N 6.542 127.777 121.300 -0.108 0.000 2.257 72 W HA 0.346 5.084 4.660 0.131 0.000 0.337 72 W C 0.551 177.019 176.519 -0.086 0.000 1.321 72 W CA -0.374 56.986 57.345 0.025 0.000 1.267 72 W CB 0.383 29.889 29.460 0.076 0.000 1.187 72 W HN 0.467 nan 8.180 nan 0.000 0.565 73 I N -0.215 120.535 120.570 0.300 0.000 3.067 73 I HA 0.741 4.998 4.170 0.144 0.000 0.312 73 I C 0.989 177.325 176.117 0.364 0.000 1.073 73 I CA -1.304 60.088 61.300 0.154 0.000 1.016 73 I CB 1.767 39.749 38.000 -0.030 0.000 1.227 73 I HN 0.522 nan 8.210 nan 0.000 0.456 74 G N 2.368 111.373 108.800 0.342 0.000 3.234 74 G HA2 0.221 4.268 3.960 0.144 0.000 0.221 74 G HA3 0.221 4.268 3.960 0.144 0.000 0.221 74 G C -0.096 175.143 174.900 0.565 0.000 1.229 74 G CA 0.014 45.338 45.100 0.372 0.000 0.909 74 G HN 0.399 nan 8.290 nan 0.000 0.510 75 L N 1.475 122.950 121.223 0.419 0.000 2.292 75 L HA 0.657 5.084 4.340 0.144 0.000 0.284 75 L C -0.461 176.626 176.870 0.362 0.000 1.065 75 L CA -1.329 53.555 54.840 0.073 0.000 0.806 75 L CB 0.729 42.498 42.059 -0.484 0.000 1.175 75 L HN 0.375 nan 8.230 nan 0.000 0.431 76 Y N 1.712 122.080 120.300 0.113 0.000 2.624 76 Y HA 0.501 5.137 4.550 0.143 0.000 0.334 76 Y C -1.048 174.594 175.900 -0.430 0.000 1.155 76 Y CA -1.095 56.918 58.100 -0.145 0.000 1.046 76 Y CB 1.485 39.729 38.460 -0.360 0.000 1.316 76 Y HN 0.595 nan 8.280 nan 0.000 0.457 77 D N 1.416 121.239 120.400 -0.961 0.000 2.599 77 D HA 0.054 4.780 4.640 0.144 0.000 0.249 77 D C 0.829 176.623 176.300 -0.843 0.000 1.313 77 D CA -0.404 52.946 54.000 -1.084 0.000 0.815 77 D CB 0.481 40.396 40.800 -1.475 0.000 1.077 77 D HN 0.769 nan 8.370 nan 0.000 0.492 78 K N 0.262 120.119 120.400 -0.904 0.000 2.089 78 K HA -0.229 4.177 4.320 0.144 0.000 0.210 78 K C 0.586 176.768 176.600 -0.697 0.000 1.048 78 K CA 1.423 57.245 56.287 -0.776 0.000 0.926 78 K CB -0.141 31.948 32.500 -0.685 0.000 0.714 78 K HN 0.241 nan 8.250 nan 0.000 0.448 79 Y N -0.938 119.108 120.300 -0.424 0.000 2.457 79 Y HA 0.154 4.794 4.550 0.150 0.000 0.263 79 Y C 0.192 175.949 175.900 -0.238 0.000 1.164 79 Y CA -0.512 57.433 58.100 -0.258 0.000 1.274 79 Y CB 0.674 39.016 38.460 -0.197 0.000 1.097 79 Y HN 0.084 nan 8.280 nan 0.000 0.523 80 N N 0.732 119.306 118.700 -0.210 0.000 2.932 80 N HA 0.016 4.843 4.740 0.144 0.000 0.242 80 N C -1.626 173.722 175.510 -0.270 0.000 1.351 80 N CA -0.297 52.644 53.050 -0.183 0.000 0.785 80 N CB 0.326 38.731 38.487 -0.137 0.000 1.501 80 N HN -0.024 nan 8.380 nan 0.000 0.584 81 E N 1.683 121.736 120.200 -0.246 0.000 2.480 81 E HA 0.390 4.827 4.350 0.144 0.000 0.258 81 E C 1.300 177.757 176.600 -0.237 0.000 0.984 81 E CA 1.905 58.139 56.400 -0.276 0.000 0.930 81 E CB -0.099 29.484 29.700 -0.195 0.000 0.936 81 E HN 0.750 nan 8.360 nan 0.000 0.466 82 G N 4.113 112.738 108.800 -0.293 0.000 2.217 82 G HA2 -0.286 3.761 3.960 0.144 0.000 0.246 82 G HA3 -0.286 3.761 3.960 0.144 0.000 0.246 82 G C 0.056 174.886 174.900 -0.117 0.000 0.990 82 G CA 0.167 45.174 45.100 -0.154 0.000 0.627 82 G HN 0.667 nan 8.290 nan 0.000 0.522 83 D N 0.553 120.821 120.400 -0.220 0.000 2.485 83 D HA 0.544 5.271 4.640 0.144 0.000 0.229 83 D C 0.030 176.200 176.300 -0.217 0.000 1.101 83 D CA -0.733 53.195 54.000 -0.120 0.000 0.906 83 D CB -0.399 40.344 40.800 -0.094 0.000 1.019 83 D HN 0.097 nan 8.370 nan 0.000 0.516 84 F N 3.674 123.616 119.950 -0.014 0.000 2.504 84 F HA 0.257 4.850 4.527 0.110 0.000 0.369 84 F C 0.933 176.681 175.800 -0.088 0.000 1.082 84 F CA -0.256 57.732 58.000 -0.020 0.000 1.216 84 F CB 0.382 39.477 39.000 0.159 0.000 1.108 84 F HN 0.251 nan 8.300 nan 0.000 0.554 85 I N -0.786 119.792 120.570 0.013 0.000 3.002 85 I HA 0.587 4.844 4.170 0.144 0.000 0.310 85 I C -1.465 174.709 176.117 0.097 0.000 1.087 85 I CA -1.344 59.969 61.300 0.021 0.000 1.017 85 I CB 1.844 39.908 38.000 0.106 0.000 1.226 85 I HN 0.405 nan 8.210 nan 0.000 0.443 86 W N 1.880 123.365 121.300 0.309 0.000 2.315 86 W HA 0.354 5.107 4.660 0.155 0.000 0.316 86 W C 1.652 178.324 176.519 0.255 0.000 1.211 86 W CA -0.293 57.203 57.345 0.251 0.000 1.201 86 W CB 1.552 31.129 29.460 0.194 0.000 1.184 86 W HN 0.723 nan 8.180 nan 0.000 0.544 87 T N -2.441 112.338 114.554 0.375 0.000 2.881 87 T HA -0.280 4.156 4.350 0.144 0.000 0.270 87 T C 1.040 175.863 174.700 0.204 0.000 1.068 87 T CA 1.699 63.891 62.100 0.153 0.000 1.131 87 T CB -0.224 68.512 68.868 -0.219 0.000 0.871 87 T HN 0.519 nan 8.240 nan 0.000 0.479 88 D N 0.912 121.445 120.400 0.220 0.000 2.349 88 D HA 0.230 4.957 4.640 0.144 0.000 0.224 88 D C 1.678 178.086 176.300 0.179 0.000 1.029 88 D CA 0.542 54.635 54.000 0.155 0.000 0.879 88 D CB -0.804 40.047 40.800 0.085 0.000 0.906 88 D HN 0.597 nan 8.370 nan 0.000 0.528 89 G N 0.149 109.101 108.800 0.254 0.000 2.176 89 G HA2 -0.306 3.741 3.960 0.144 0.000 0.253 89 G HA3 -0.306 3.741 3.960 0.144 0.000 0.253 89 G C 0.459 175.507 174.900 0.245 0.000 0.979 89 G CA 0.502 45.739 45.100 0.228 0.000 0.641 89 G HN 0.860 nan 8.290 nan 0.000 0.530 90 S N 0.168 116.041 115.700 0.289 0.000 2.593 90 S HA 0.649 5.206 4.470 0.144 0.000 0.269 90 S C 0.312 175.215 174.600 0.506 0.000 1.334 90 S CA -0.263 58.120 58.200 0.305 0.000 1.015 90 S CB 1.747 65.074 63.200 0.213 0.000 0.912 90 S HN 0.281 nan 8.310 nan 0.000 0.541 91 K N 1.169 121.838 120.400 0.447 0.000 2.144 91 K HA 0.400 4.806 4.320 0.144 0.000 0.270 91 K C -0.711 176.273 176.600 0.641 0.000 1.005 91 K CA -0.741 55.813 56.287 0.445 0.000 0.932 91 K CB 1.341 34.012 32.500 0.286 0.000 1.021 91 K HN 0.542 nan 8.250 nan 0.000 0.462 92 V N 2.921 123.128 119.914 0.489 0.000 2.427 92 V HA 0.183 4.390 4.120 0.144 0.000 0.268 92 V C 1.209 177.538 176.094 0.392 0.000 1.046 92 V CA 0.318 62.896 62.300 0.463 0.000 0.970 92 V CB 0.677 32.611 31.823 0.185 0.000 1.001 92 V HN 0.993 nan 8.190 nan 0.000 0.476 93 G N 3.402 112.477 108.800 0.458 0.000 2.534 93 G HA2 0.062 4.109 3.960 0.144 0.000 0.220 93 G HA3 0.062 4.109 3.960 0.144 0.000 0.220 93 G C 0.118 175.211 174.900 0.321 0.000 1.699 93 G CA -0.193 45.115 45.100 0.347 0.000 0.769 93 G HN 0.542 nan 8.290 nan 0.000 0.632 94 Y N 3.183 123.632 120.300 0.247 0.000 2.810 94 Y HA 0.341 4.980 4.550 0.148 0.000 0.332 94 Y C 0.558 176.539 175.900 0.135 0.000 1.243 94 Y CA 0.426 58.625 58.100 0.164 0.000 1.537 94 Y CB 0.401 38.976 38.460 0.192 0.000 1.265 94 Y HN 0.391 nan 8.280 nan 0.000 0.572 95 T N 3.587 117.682 114.554 -0.766 0.000 2.896 95 T HA 0.430 4.867 4.350 0.144 0.000 0.297 95 T C -0.780 172.889 174.700 -1.718 0.000 1.108 95 T CA -1.240 60.142 62.100 -1.197 0.000 1.004 95 T CB 1.944 70.421 68.868 -0.651 0.000 1.159 95 T HN 0.681 nan 8.240 nan 0.000 0.499 96 K N 1.067 120.072 120.400 -2.326 0.000 3.394 96 K HA 0.214 4.620 4.320 0.144 0.000 0.175 96 K C -1.254 174.570 176.600 -1.294 0.000 1.047 96 K CA -0.708 54.650 56.287 -1.550 0.000 0.814 96 K CB 0.430 32.212 32.500 -1.197 0.000 0.803 96 K HN 0.698 nan 8.250 nan 0.000 0.522 97 W N 1.478 122.326 121.300 -0.753 0.000 2.223 97 W HA 0.128 4.900 4.660 0.187 0.000 0.334 97 W C 0.979 177.354 176.519 -0.241 0.000 1.334 97 W CA -0.398 56.760 57.345 -0.313 0.000 1.246 97 W CB 0.402 29.745 29.460 -0.195 0.000 1.184 97 W HN 0.308 nan 8.180 nan 0.000 0.563 98 A N 3.248 126.159 122.820 0.151 0.000 2.466 98 A HA 0.440 4.846 4.320 0.144 0.000 0.238 98 A C 0.796 178.411 177.584 0.051 0.000 1.074 98 A CA -0.041 52.032 52.037 0.061 0.000 0.774 98 A CB -0.205 18.846 19.000 0.085 0.000 1.015 98 A HN 0.869 nan 8.150 nan 0.000 0.498 99 G N -0.247 108.552 108.800 -0.002 0.000 2.265 99 G HA2 0.484 4.531 3.960 0.144 0.000 0.240 99 G HA3 0.484 4.531 3.960 0.144 0.000 0.240 99 G C 1.275 176.166 174.900 -0.014 0.000 1.270 99 G CA 0.498 45.589 45.100 -0.016 0.000 0.901 99 G HN 2.371 nan 8.290 nan 0.000 0.507 100 G N 1.187 109.971 108.800 -0.028 0.000 2.179 100 G HA2 -0.227 3.820 3.960 0.144 0.000 0.260 100 G HA3 -0.227 3.820 3.960 0.144 0.000 0.260 100 G C 0.377 175.248 174.900 -0.049 0.000 0.977 100 G CA 0.684 45.764 45.100 -0.034 0.000 0.641 100 G HN 0.840 nan 8.290 nan 0.000 0.533 101 Q N 0.427 120.195 119.800 -0.052 0.000 2.297 101 Q HA 0.578 5.005 4.340 0.144 0.000 0.268 101 Q C -2.518 173.220 176.000 -0.436 0.000 1.045 101 Q CA -1.904 53.829 55.803 -0.117 0.000 0.861 101 Q CB 2.273 31.064 28.738 0.089 0.000 1.344 101 Q HN 0.312 nan 8.270 nan 0.000 0.452 102 P HA 0.120 nan 4.420 nan 0.000 0.277 102 P C -0.319 176.820 177.300 -0.268 0.000 1.240 102 P CA -0.092 62.615 63.100 -0.656 0.000 0.798 102 P CB 0.805 31.839 31.700 -1.111 0.000 0.979 103 D N -0.368 119.992 120.400 -0.067 0.000 2.500 103 D HA -0.023 4.703 4.640 0.144 0.000 0.217 103 D C 0.339 176.709 176.300 0.116 0.000 1.159 103 D CA -0.462 53.567 54.000 0.048 0.000 0.828 103 D CB -1.083 39.799 40.800 0.136 0.000 1.039 103 D HN 0.243 nan 8.370 nan 0.000 0.512 104 N N 1.027 119.791 118.700 0.108 0.000 2.705 104 N HA -0.218 4.608 4.740 0.144 0.000 0.255 104 N C -0.736 174.849 175.510 0.127 0.000 1.008 104 N CA 0.336 53.443 53.050 0.095 0.000 0.742 104 N CB -1.438 37.057 38.487 0.012 0.000 0.906 104 N HN 0.526 nan 8.380 nan 0.000 0.541 105 W N 1.195 122.503 121.300 0.013 0.000 2.257 105 W HA 0.001 4.647 4.660 -0.024 0.000 0.337 105 W C 0.567 177.096 176.519 0.017 0.000 1.321 105 W CA 0.425 57.780 57.345 0.017 0.000 1.267 105 W CB 0.167 29.648 29.460 0.034 0.000 1.187 105 W HN 0.416 nan 8.180 nan 0.000 0.565 106 N N 3.362 121.647 118.700 -0.692 0.000 2.696 106 N HA -0.344 4.483 4.740 0.144 0.000 0.249 106 N C 0.338 175.729 175.510 -0.198 0.000 1.090 106 N CA 1.861 54.634 53.050 -0.463 0.000 0.716 106 N CB -1.832 36.457 38.487 -0.330 0.000 1.020 106 N HN 0.646 nan 8.380 nan 0.000 0.548 107 N N -2.144 116.461 118.700 -0.158 0.000 2.708 107 N HA -0.273 4.554 4.740 0.144 0.000 0.249 107 N C 0.231 175.704 175.510 -0.062 0.000 1.097 107 N CA 1.365 54.356 53.050 -0.099 0.000 0.710 107 N CB -1.018 37.406 38.487 -0.105 0.000 1.032 107 N HN 0.662 nan 8.380 nan 0.000 0.551 108 A N -0.954 121.856 122.820 -0.018 0.000 2.661 108 A HA 0.248 4.655 4.320 0.144 0.000 0.278 108 A C -0.130 177.490 177.584 0.061 0.000 1.090 108 A CA -0.327 51.722 52.037 0.019 0.000 0.969 108 A CB 0.514 19.545 19.000 0.051 0.000 1.240 108 A HN 0.351 nan 8.150 nan 0.000 0.578 109 E N 1.111 121.345 120.200 0.056 0.000 2.102 109 E HA 0.325 4.762 4.350 0.144 0.000 0.263 109 E C -1.067 175.511 176.600 -0.036 0.000 0.894 109 E CA -0.394 56.064 56.400 0.096 0.000 0.746 109 E CB 0.924 30.743 29.700 0.199 0.000 1.129 109 E HN 0.216 nan 8.360 nan 0.000 0.416 110 D N 2.039 122.232 120.400 -0.344 0.000 2.540 110 D HA 0.079 4.805 4.640 0.144 0.000 0.229 110 D C -0.760 174.949 176.300 -0.985 0.000 1.250 110 D CA 0.125 53.665 54.000 -0.767 0.000 0.817 110 D CB 0.467 40.577 40.800 -1.149 0.000 1.060 110 D HN 0.379 nan 8.370 nan 0.000 0.508 111 Y N 0.475 120.776 120.300 0.001 0.000 2.338 111 Y HA 0.542 5.184 4.550 0.154 0.000 0.333 111 Y C 0.991 177.020 175.900 0.215 0.000 0.968 111 Y CA -1.315 56.617 58.100 -0.281 0.000 1.123 111 Y CB 1.945 39.920 38.460 -0.809 0.000 1.165 111 Y HN -0.211 nan 8.280 nan 0.000 0.452 112 G N 2.510 111.517 108.800 0.344 0.000 2.503 112 G HA2 0.519 4.565 3.960 0.144 0.000 0.257 112 G HA3 0.519 4.565 3.960 0.144 0.000 0.257 112 G C -1.029 174.146 174.900 0.458 0.000 1.214 112 G CA -0.380 44.905 45.100 0.307 0.000 0.839 112 G HN 0.667 nan 8.290 nan 0.000 0.559 113 Q N 0.217 120.183 119.800 0.277 0.000 2.472 113 Q HA 0.381 4.808 4.340 0.144 0.000 0.281 113 Q C -1.460 174.711 176.000 0.284 0.000 0.997 113 Q CA -0.971 54.953 55.803 0.202 0.000 0.828 113 Q CB 1.192 29.943 28.738 0.021 0.000 1.443 113 Q HN 0.459 nan 8.270 nan 0.000 0.390 114 F N 1.410 121.381 119.950 0.035 0.000 2.429 114 F HA 0.373 4.983 4.527 0.140 0.000 0.348 114 F C 1.024 176.998 175.800 0.289 0.000 1.109 114 F CA -0.892 57.248 58.000 0.233 0.000 1.232 114 F CB 1.001 40.215 39.000 0.357 0.000 1.157 114 F HN 0.321 nan 8.300 nan 0.000 0.564 115 R N 1.734 122.538 120.500 0.507 0.000 2.637 115 R HA 0.047 4.473 4.340 0.144 0.000 0.269 115 R C 1.230 177.949 176.300 0.697 0.000 1.089 115 R CA -0.491 55.895 56.100 0.477 0.000 1.177 115 R CB 0.359 30.809 30.300 0.249 0.000 1.091 115 R HN 0.687 nan 8.270 nan 0.000 0.540 116 H N -0.980 118.364 119.070 0.457 0.000 2.547 116 H HA 0.037 4.678 4.556 0.142 0.000 0.266 116 H C 0.014 175.489 175.328 0.244 0.000 0.988 116 H CA 0.317 56.499 56.048 0.223 0.000 1.147 116 H CB 0.040 29.759 29.762 -0.072 0.000 1.365 116 H HN 0.507 nan 8.280 nan 0.000 0.589 117 T N -1.988 112.455 114.554 -0.186 0.000 2.938 117 T HA 0.356 4.793 4.350 0.144 0.000 0.285 117 T C -0.071 174.515 174.700 -0.190 0.000 1.028 117 T CA -0.716 61.248 62.100 -0.225 0.000 1.005 117 T CB 2.096 70.769 68.868 -0.324 0.000 1.157 117 T HN 0.072 nan 8.240 nan 0.000 0.550 118 E N -0.139 119.935 120.200 -0.209 0.000 2.360 118 E HA -0.084 4.353 4.350 0.144 0.000 0.238 118 E C 0.981 177.332 176.600 -0.416 0.000 1.186 118 E CA 1.297 57.552 56.400 -0.242 0.000 0.719 118 E CB -1.920 27.676 29.700 -0.173 0.000 1.236 118 E HN 1.595 nan 8.360 nan 0.000 0.386 119 G N -1.481 106.907 108.800 -0.687 0.000 2.203 119 G HA2 -0.048 3.999 3.960 0.144 0.000 0.263 119 G HA3 -0.048 3.999 3.960 0.144 0.000 0.263 119 G C 0.965 174.999 174.900 -1.443 0.000 1.012 119 G CA 1.011 45.406 45.100 -1.174 0.000 0.749 119 G HN 1.711 nan 8.290 nan 0.000 0.512 120 G N -1.865 106.238 108.800 -1.163 0.000 2.142 120 G HA2 0.233 4.279 3.960 0.144 0.000 0.225 120 G HA3 0.233 4.279 3.960 0.144 0.000 0.225 120 G C 0.765 175.475 174.900 -0.317 0.000 1.015 120 G CA 0.915 45.737 45.100 -0.464 0.000 0.716 120 G HN 2.304 nan 8.290 nan 0.000 0.508 121 A N -0.250 122.430 122.820 -0.233 0.000 2.565 121 A HA 0.397 4.804 4.320 0.144 0.000 0.237 121 A C 0.716 178.392 177.584 0.154 0.000 1.053 121 A CA 0.559 52.510 52.037 -0.143 0.000 0.755 121 A CB 0.140 19.062 19.000 -0.131 0.000 0.980 121 A HN 0.743 nan 8.150 nan 0.000 0.506 122 W N 1.168 122.415 121.300 -0.090 0.000 2.251 122 W HA 0.505 5.244 4.660 0.132 0.000 0.329 122 W C 0.342 176.983 176.519 0.204 0.000 1.234 122 W CA -0.810 56.526 57.345 -0.015 0.000 1.228 122 W CB 0.233 29.429 29.460 -0.441 0.000 1.135 122 W HN 0.815 nan 8.180 nan 0.000 0.576 123 N N 1.531 120.512 118.700 0.469 0.000 2.240 123 N HA 0.227 5.054 4.740 0.144 0.000 0.302 123 N C -1.505 174.264 175.510 0.433 0.000 1.106 123 N CA -0.553 52.750 53.050 0.421 0.000 0.778 123 N CB 1.407 40.048 38.487 0.256 0.000 1.431 123 N HN 0.316 nan 8.380 nan 0.000 0.479 124 D N 1.145 121.766 120.400 0.368 0.000 2.225 124 D HA 0.322 5.049 4.640 0.144 0.000 0.248 124 D C -0.639 175.840 176.300 0.298 0.000 1.096 124 D CA -0.183 54.004 54.000 0.311 0.000 0.863 124 D CB 0.839 41.776 40.800 0.228 0.000 1.156 124 D HN 0.387 nan 8.370 nan 0.000 0.450 125 N N -0.113 118.816 118.700 0.382 0.000 2.831 125 N HA 0.333 5.160 4.740 0.144 0.000 0.276 125 N C -0.901 174.884 175.510 0.459 0.000 1.416 125 N CA -0.512 52.775 53.050 0.396 0.000 0.799 125 N CB 2.133 40.863 38.487 0.405 0.000 1.554 125 N HN 0.558 nan 8.380 nan 0.000 0.541 126 S N -0.728 115.230 115.700 0.429 0.000 2.707 126 S HA 0.590 5.147 4.470 0.144 0.000 0.276 126 S C 0.999 175.836 174.600 0.395 0.000 1.179 126 S CA -0.030 58.399 58.200 0.382 0.000 0.992 126 S CB 1.182 64.545 63.200 0.271 0.000 1.030 126 S HN 0.617 nan 8.310 nan 0.000 0.554 127 A N 0.188 123.178 122.820 0.282 0.000 2.168 127 A HA 0.367 4.774 4.320 0.144 0.000 0.215 127 A C 2.025 179.654 177.584 0.075 0.000 1.152 127 A CA 1.115 53.179 52.037 0.045 0.000 0.716 127 A CB -1.232 17.804 19.000 0.059 0.000 0.794 127 A HN 1.237 nan 8.150 nan 0.000 0.465 128 A N -0.623 122.289 122.820 0.153 0.000 2.147 128 A HA 0.623 5.029 4.320 0.144 0.000 0.211 128 A C 1.414 179.118 177.584 0.202 0.000 1.160 128 A CA 0.699 52.823 52.037 0.145 0.000 0.781 128 A CB -0.554 18.522 19.000 0.128 0.000 0.842 128 A HN 0.834 nan 8.150 nan 0.000 0.475 129 A N 0.031 123.029 122.820 0.297 0.000 2.406 129 A HA 0.506 4.912 4.320 0.144 0.000 0.243 129 A C 0.040 177.898 177.584 0.457 0.000 1.082 129 A CA -0.029 52.214 52.037 0.344 0.000 0.786 129 A CB 0.178 19.412 19.000 0.391 0.000 1.029 129 A HN 0.436 nan 8.150 nan 0.000 0.495 130 Q N -0.555 119.422 119.800 0.296 0.000 2.342 130 Q HA 0.678 5.104 4.340 0.144 0.000 0.267 130 Q C -0.569 175.441 176.000 0.016 0.000 1.038 130 Q CA -0.430 55.537 55.803 0.274 0.000 0.832 130 Q CB 2.209 31.046 28.738 0.166 0.000 1.323 130 Q HN 1.020 nan 8.270 nan 0.000 0.448 131 A N 1.639 124.418 122.820 -0.069 0.000 2.602 131 A HA 0.645 5.051 4.320 0.144 0.000 0.290 131 A C -0.975 176.557 177.584 -0.086 0.000 1.114 131 A CA -0.809 50.987 52.037 -0.401 0.000 0.683 131 A CB 1.249 19.474 19.000 -1.292 0.000 1.281 131 A HN 0.450 nan 8.150 nan 0.000 0.416 132 K N -0.634 119.720 120.400 -0.076 0.000 2.140 132 K HA 0.547 4.953 4.320 0.144 0.000 0.237 132 K C -0.852 175.818 176.600 0.116 0.000 1.045 132 K CA 0.173 56.488 56.287 0.046 0.000 0.896 132 K CB 0.150 32.710 32.500 0.100 0.000 1.122 132 K HN 0.876 nan 8.250 nan 0.000 0.503 133 Y N -2.435 117.846 120.300 -0.030 0.000 2.609 133 Y HA 0.653 5.289 4.550 0.144 0.000 0.336 133 Y C -1.111 174.809 175.900 0.032 0.000 1.129 133 Y CA -1.572 56.538 58.100 0.016 0.000 1.040 133 Y CB 1.293 39.809 38.460 0.094 0.000 1.310 133 Y HN 0.403 nan 8.280 nan 0.000 0.460 134 M N 2.686 122.359 119.600 0.122 0.000 2.263 134 M HA 0.727 5.294 4.480 0.144 0.000 0.295 134 M C -1.903 174.503 176.300 0.177 0.000 1.028 134 M CA -0.349 55.000 55.300 0.082 0.000 0.921 134 M CB 1.430 34.015 32.600 -0.025 0.000 1.601 134 M HN 0.906 nan 8.290 nan 0.000 0.440 135 c N 2.834 121.557 118.600 0.205 0.000 2.349 135 c HA 0.853 5.509 4.570 0.144 0.000 0.361 135 c C -0.481 173.779 174.090 0.284 0.000 1.189 135 c CA -0.862 55.621 56.329 0.256 0.000 2.155 135 c CB 1.479 44.209 42.510 0.368 0.000 2.336 135 c HN 0.894 nan 8.230 nan 0.000 0.540 136 K N 1.070 121.609 120.400 0.232 0.000 2.513 136 K HA 0.605 5.012 4.320 0.144 0.000 0.251 136 K C -1.765 174.812 176.600 -0.039 0.000 0.939 136 K CA -0.424 55.853 56.287 -0.016 0.000 0.793 136 K CB 1.020 33.367 32.500 -0.255 0.000 1.241 136 K HN 0.716 nan 8.250 nan 0.000 0.431 137 L N 3.014 124.131 121.223 -0.178 0.000 2.289 137 L HA 0.414 4.841 4.340 0.144 0.000 0.285 137 L C -0.265 176.365 176.870 -0.400 0.000 1.049 137 L CA -0.630 53.958 54.840 -0.421 0.000 0.804 137 L CB 1.838 43.471 42.059 -0.709 0.000 1.195 137 L HN 0.670 nan 8.230 nan 0.000 0.428 138 T N 2.820 117.109 114.554 -0.442 0.000 2.792 138 T HA 0.466 4.903 4.350 0.144 0.000 0.280 138 T C -0.486 173.892 174.700 -0.537 0.000 0.990 138 T CA -0.281 61.653 62.100 -0.275 0.000 0.960 138 T CB 0.636 69.480 68.868 -0.039 0.000 0.939 138 T HN 0.118 nan 8.240 nan 0.000 0.439 139 F N 2.607 122.507 119.950 -0.083 0.000 2.377 139 F HA 0.330 4.944 4.527 0.145 0.000 0.360 139 F C 1.130 176.892 175.800 -0.063 0.000 1.147 139 F CA -0.816 57.132 58.000 -0.086 0.000 1.170 139 F CB 0.373 39.303 39.000 -0.117 0.000 1.339 139 F HN 0.539 nan 8.300 nan 0.000 0.552 140 E N 0.000 120.226 120.200 0.044 0.000 2.725 140 E HA 0.000 4.437 4.350 0.144 0.000 0.291 140 E CA 0.000 56.419 56.400 0.032 0.000 0.976 140 E CB 0.000 29.705 29.700 0.008 0.000 0.812 140 E HN 0.000 nan 8.360 nan 0.000 0.440