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 1mni_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKVGNTHLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.125 45.100 0.042 0.000 0.502 2 L N 1.808 122.998 121.223 -0.056 0.000 2.334 2 L HA 0.765 5.104 4.340 -0.001 0.000 0.273 2 L C 1.131 177.951 176.870 -0.084 0.000 1.013 2 L CA -0.655 54.021 54.840 -0.275 0.000 0.816 2 L CB 2.047 43.531 42.059 -0.958 0.000 1.278 2 L HN 0.744 nan 8.230 nan 0.000 0.431 3 S N -0.444 115.206 115.700 -0.084 0.000 2.624 3 S HA 0.164 4.633 4.470 -0.001 0.000 0.263 3 S C 0.507 175.171 174.600 0.105 0.000 1.287 3 S CA -0.507 57.707 58.200 0.023 0.000 0.990 3 S CB 0.658 63.857 63.200 -0.001 0.000 0.950 3 S HN 0.604 nan 8.310 nan 0.000 0.561 4 D N 1.457 121.949 120.400 0.153 0.000 2.144 4 D HA 0.016 4.656 4.640 -0.001 0.000 0.199 4 D C 2.110 178.501 176.300 0.152 0.000 0.984 4 D CA 1.658 55.777 54.000 0.199 0.000 0.834 4 D CB -1.026 39.847 40.800 0.123 0.000 0.955 4 D HN 0.768 nan 8.370 nan 0.000 0.465 5 G N 0.541 109.388 108.800 0.078 0.000 2.422 5 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.218 5 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.218 5 G C 1.561 176.477 174.900 0.027 0.000 1.146 5 G CA 0.508 45.637 45.100 0.048 0.000 0.769 5 G HN 0.285 nan 8.290 nan 0.000 0.547 6 E N -0.552 119.630 120.200 -0.030 0.000 2.072 6 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 6 E C 2.163 178.687 176.600 -0.127 0.000 0.982 6 E CA 0.521 56.839 56.400 -0.136 0.000 0.803 6 E CB -0.183 29.359 29.700 -0.262 0.000 0.755 6 E HN 0.688 nan 8.360 nan 0.000 0.453 7 W N 1.131 122.434 121.300 0.005 0.000 2.363 7 W HA -0.213 4.447 4.660 -0.001 0.000 0.296 7 W C 2.597 179.126 176.519 0.018 0.000 1.212 7 W CA 0.643 57.991 57.345 0.004 0.000 1.260 7 W CB 0.042 29.498 29.460 -0.007 0.000 1.131 7 W HN 0.135 nan 8.180 nan 0.000 0.530 8 Q N 0.487 120.433 119.800 0.245 0.000 2.050 8 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 8 Q C 2.071 178.145 176.000 0.122 0.000 0.980 8 Q CA 1.774 57.671 55.803 0.156 0.000 0.840 8 Q CB -0.736 28.066 28.738 0.106 0.000 0.898 8 Q HN 0.314 nan 8.270 nan 0.000 0.424 9 L N -0.905 120.369 121.223 0.086 0.000 2.046 9 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 9 L C 2.265 179.204 176.870 0.116 0.000 1.077 9 L CA 0.904 55.788 54.840 0.073 0.000 0.747 9 L CB -0.623 41.451 42.059 0.025 0.000 0.896 9 L HN 0.125 nan 8.230 nan 0.000 0.432 10 V N 0.373 120.361 119.914 0.124 0.000 2.255 10 V HA -0.319 3.800 4.120 -0.001 0.000 0.247 10 V C 2.386 178.627 176.094 0.245 0.000 1.051 10 V CA 1.983 64.389 62.300 0.177 0.000 1.018 10 V CB -0.416 31.503 31.823 0.159 0.000 0.641 10 V HN 0.354 nan 8.190 nan 0.000 0.445 11 L N 0.138 121.505 121.223 0.240 0.000 2.141 11 L HA -0.128 4.212 4.340 -0.001 0.000 0.209 11 L C 2.405 179.386 176.870 0.185 0.000 1.094 11 L CA 1.184 56.160 54.840 0.226 0.000 0.763 11 L CB -0.785 41.379 42.059 0.175 0.000 0.908 11 L HN 0.383 nan 8.230 nan 0.000 0.437 12 N N 0.179 118.963 118.700 0.139 0.000 2.084 12 N HA -0.164 4.576 4.740 -0.001 0.000 0.190 12 N C 1.960 177.510 175.510 0.066 0.000 1.030 12 N CA 1.713 54.817 53.050 0.089 0.000 0.849 12 N CB -0.661 37.868 38.487 0.071 0.000 1.012 12 N HN 0.348 nan 8.380 nan 0.000 0.423 13 V N -0.606 119.371 119.914 0.105 0.000 2.515 13 V HA -0.077 4.043 4.120 -0.001 0.000 0.250 13 V C 1.962 178.031 176.094 -0.042 0.000 1.058 13 V CA 1.158 63.484 62.300 0.045 0.000 1.064 13 V CB -0.599 31.323 31.823 0.164 0.000 0.675 13 V HN 0.394 nan 8.190 nan 0.000 0.461 14 W N 1.397 122.655 121.300 -0.069 0.000 2.374 14 W HA -0.053 4.606 4.660 -0.001 0.000 0.288 14 W C 2.137 178.578 176.519 -0.130 0.000 1.218 14 W CA 1.638 58.925 57.345 -0.096 0.000 1.245 14 W CB -0.452 28.986 29.460 -0.036 0.000 1.126 14 W HN 0.460 nan 8.180 nan 0.000 0.545 15 G N 0.961 109.720 108.800 -0.068 0.000 2.442 15 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.219 15 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.219 15 G C 1.442 176.175 174.900 -0.278 0.000 1.141 15 G CA 1.038 46.061 45.100 -0.129 0.000 0.763 15 G HN 0.081 nan 8.290 nan 0.000 0.554 16 K N 0.303 120.473 120.400 -0.384 0.000 2.057 16 K HA 0.024 4.343 4.320 -0.001 0.000 0.207 16 K C 2.601 178.800 176.600 -0.669 0.000 1.049 16 K CA 0.608 56.580 56.287 -0.525 0.000 0.931 16 K CB -0.916 31.037 32.500 -0.910 0.000 0.714 16 K HN 0.254 nan 8.250 nan 0.000 0.440 17 V N 1.181 120.516 119.914 -0.965 0.000 2.427 17 V HA -0.194 3.926 4.120 -0.001 0.000 0.248 17 V C 1.806 177.415 176.094 -0.807 0.000 1.051 17 V CA 1.640 63.155 62.300 -1.308 0.000 1.048 17 V CB -0.425 30.312 31.823 -1.809 0.000 0.666 17 V HN 0.365 nan 8.190 nan 0.000 0.456 18 E N 0.277 120.107 120.200 -0.616 0.000 2.338 18 E HA -0.090 4.260 4.350 -0.001 0.000 0.197 18 E C 2.127 178.626 176.600 -0.169 0.000 1.007 18 E CA 0.938 57.160 56.400 -0.297 0.000 0.849 18 E CB -0.192 29.415 29.700 -0.155 0.000 0.774 18 E HN 0.616 nan 8.360 nan 0.000 0.506 19 A N 1.025 123.744 122.820 -0.169 0.000 2.167 19 A HA -0.076 4.244 4.320 -0.001 0.000 0.214 19 A C 0.701 178.269 177.584 -0.027 0.000 1.151 19 A CA 0.720 52.712 52.037 -0.075 0.000 0.735 19 A CB 0.369 19.334 19.000 -0.059 0.000 0.802 19 A HN 0.094 nan 8.150 nan 0.000 0.467 20 D N -1.437 118.944 120.400 -0.033 0.000 2.934 20 D HA 0.231 4.871 4.640 -0.001 0.000 0.249 20 D C 0.568 176.912 176.300 0.072 0.000 1.293 20 D CA -0.201 53.835 54.000 0.061 0.000 0.812 20 D CB 0.135 41.020 40.800 0.142 0.000 1.439 20 D HN -0.141 nan 8.370 nan 0.000 0.555 21 V N 1.340 121.248 119.914 -0.009 0.000 2.307 21 V HA -0.104 4.015 4.120 -0.001 0.000 0.245 21 V C 2.607 178.734 176.094 0.055 0.000 1.045 21 V CA 2.118 64.410 62.300 -0.013 0.000 1.024 21 V CB -0.613 31.211 31.823 0.002 0.000 0.651 21 V HN 0.547 nan 8.190 nan 0.000 0.449 22 A N 0.549 123.398 122.820 0.049 0.000 1.933 22 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 22 A C 2.389 179.986 177.584 0.022 0.000 1.175 22 A CA 1.925 53.987 52.037 0.041 0.000 0.628 22 A CB -1.134 17.885 19.000 0.032 0.000 0.814 22 A HN 0.527 nan 8.150 nan 0.000 0.444 23 G N -1.230 107.580 108.800 0.017 0.000 2.404 23 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.215 23 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.215 23 G C 1.384 176.224 174.900 -0.100 0.000 1.174 23 G CA 1.243 46.313 45.100 -0.051 0.000 0.780 23 G HN 0.668 nan 8.290 nan 0.000 0.537 24 H N 0.222 119.243 119.070 -0.081 0.000 2.357 24 H HA 0.055 4.610 4.556 -0.001 0.000 0.301 24 H C 2.831 178.113 175.328 -0.077 0.000 1.082 24 H CA 1.253 57.244 56.048 -0.096 0.000 1.342 24 H CB -0.472 29.209 29.762 -0.135 0.000 1.389 24 H HN 0.342 nan 8.280 nan 0.000 0.511 25 G N 0.106 108.948 108.800 0.069 0.000 2.440 25 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.218 25 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.218 25 G C 1.588 176.464 174.900 -0.040 0.000 1.154 25 G CA 0.934 46.058 45.100 0.040 0.000 0.767 25 G HN 0.448 nan 8.290 nan 0.000 0.552 26 Q N -0.287 119.477 119.800 -0.059 0.000 2.046 26 Q HA -0.117 4.222 4.340 -0.001 0.000 0.200 26 Q C 2.421 178.332 176.000 -0.149 0.000 0.975 26 Q CA 1.263 56.998 55.803 -0.113 0.000 0.836 26 Q CB -0.213 28.468 28.738 -0.095 0.000 0.896 26 Q HN 0.367 nan 8.270 nan 0.000 0.428 27 E N -0.052 120.065 120.200 -0.137 0.000 2.085 27 E HA -0.155 4.195 4.350 -0.001 0.000 0.194 27 E C 2.113 178.624 176.600 -0.148 0.000 0.994 27 E CA 1.167 57.477 56.400 -0.149 0.000 0.801 27 E CB -0.113 29.484 29.700 -0.172 0.000 0.743 27 E HN 0.257 nan 8.360 nan 0.000 0.453 28 V N 1.289 121.129 119.914 -0.123 0.000 2.295 28 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 28 V C 2.558 178.504 176.094 -0.247 0.000 1.049 28 V CA 1.370 63.598 62.300 -0.121 0.000 1.024 28 V CB -0.443 31.354 31.823 -0.043 0.000 0.648 28 V HN 0.231 nan 8.190 nan 0.000 0.447 29 L N -0.885 120.129 121.223 -0.350 0.000 2.093 29 L HA -0.126 4.214 4.340 -0.001 0.000 0.208 29 L C 2.346 178.738 176.870 -0.795 0.000 1.085 29 L CA 1.443 55.847 54.840 -0.727 0.000 0.755 29 L CB -0.429 41.191 42.059 -0.733 0.000 0.904 29 L HN 0.277 nan 8.230 nan 0.000 0.435 30 I N -0.721 119.609 120.570 -0.399 0.000 2.226 30 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 30 I C 2.769 178.781 176.117 -0.174 0.000 1.100 30 I CA 0.880 62.056 61.300 -0.205 0.000 1.374 30 I CB -0.286 37.631 38.000 -0.138 0.000 1.057 30 I HN 0.250 nan 8.210 nan 0.000 0.413 31 R N 0.409 120.802 120.500 -0.178 0.000 2.073 31 R HA -0.160 4.180 4.340 -0.001 0.000 0.234 31 R C 2.213 178.447 176.300 -0.110 0.000 1.134 31 R CA 1.314 57.342 56.100 -0.119 0.000 0.952 31 R CB -1.319 28.928 30.300 -0.088 0.000 0.850 31 R HN 0.288 nan 8.270 nan 0.000 0.433 32 L N 0.319 121.431 121.223 -0.185 0.000 2.042 32 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 32 L C 1.930 178.788 176.870 -0.020 0.000 1.076 32 L CA 1.742 56.519 54.840 -0.104 0.000 0.749 32 L CB -0.497 41.412 42.059 -0.249 0.000 0.893 32 L HN -0.035 nan 8.230 nan 0.000 0.432 33 F N -0.430 119.489 119.950 -0.051 0.000 2.325 33 F HA -0.026 4.500 4.527 -0.001 0.000 0.299 33 F C 2.238 177.981 175.800 -0.094 0.000 1.090 33 F CA 0.589 58.548 58.000 -0.067 0.000 1.392 33 F CB -0.931 38.008 39.000 -0.101 0.000 1.053 33 F HN 0.047 nan 8.300 nan 0.000 0.521 34 K N 0.160 120.588 120.400 0.046 0.000 2.116 34 K HA 0.079 4.398 4.320 -0.001 0.000 0.203 34 K C 2.402 178.932 176.600 -0.117 0.000 1.052 34 K CA 1.079 57.347 56.287 -0.031 0.000 0.952 34 K CB -1.255 31.213 32.500 -0.054 0.000 0.729 34 K HN 0.305 nan 8.250 nan 0.000 0.446 35 G N -0.083 108.616 108.800 -0.169 0.000 2.408 35 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.215 35 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.215 35 G C -0.072 174.330 174.900 -0.829 0.000 1.156 35 G CA 0.349 45.199 45.100 -0.416 0.000 0.793 35 G HN 0.386 nan 8.290 nan 0.000 0.535 36 H N -0.233 118.701 119.070 -0.226 0.000 2.488 36 H HA 0.277 4.833 4.556 -0.001 0.000 0.237 36 H C -1.834 173.422 175.328 -0.119 0.000 1.395 36 H CA -1.423 54.434 56.048 -0.317 0.000 1.491 36 H CB 2.115 31.478 29.762 -0.664 0.000 1.567 36 H HN 0.055 nan 8.280 nan 0.000 0.508 37 P HA -0.210 nan 4.420 nan 0.000 0.222 37 P C 1.284 178.614 177.300 0.051 0.000 1.147 37 P CA 1.079 64.198 63.100 0.031 0.000 0.790 37 P CB 0.568 32.258 31.700 -0.016 0.000 0.780 38 E N 0.622 120.855 120.200 0.056 0.000 2.268 38 E HA -0.131 4.219 4.350 -0.001 0.000 0.195 38 E C 1.416 178.094 176.600 0.131 0.000 0.995 38 E CA 1.787 58.250 56.400 0.106 0.000 0.836 38 E CB -1.499 28.297 29.700 0.160 0.000 0.763 38 E HN 0.308 nan 8.360 nan 0.000 0.491 39 T N -0.600 113.999 114.554 0.075 0.000 3.035 39 T HA -0.056 4.294 4.350 -0.001 0.000 0.268 39 T C 1.883 176.829 174.700 0.410 0.000 1.109 39 T CA 0.629 62.819 62.100 0.149 0.000 1.119 39 T CB -0.238 68.678 68.868 0.080 0.000 0.900 39 T HN 0.108 nan 8.240 nan 0.000 0.503 40 L N 1.575 122.928 121.223 0.216 0.000 2.191 40 L HA 0.031 4.370 4.340 -0.001 0.000 0.212 40 L C 2.279 179.214 176.870 0.108 0.000 1.103 40 L CA 1.651 56.425 54.840 -0.111 0.000 0.769 40 L CB -0.739 41.088 42.059 -0.387 0.000 0.908 40 L HN 0.154 nan 8.230 nan 0.000 0.438 41 E N -0.162 120.123 120.200 0.142 0.000 2.265 41 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 41 E C 1.719 178.411 176.600 0.153 0.000 0.996 41 E CA 0.588 57.067 56.400 0.131 0.000 0.832 41 E CB -0.204 29.571 29.700 0.126 0.000 0.756 41 E HN 0.466 nan 8.360 nan 0.000 0.491 42 K N 0.128 120.648 120.400 0.200 0.000 2.486 42 K HA 0.038 4.357 4.320 -0.001 0.000 0.194 42 K C 0.246 176.783 176.600 -0.105 0.000 1.033 42 K CA 0.154 56.463 56.287 0.037 0.000 1.004 42 K CB -0.216 32.260 32.500 -0.040 0.000 0.798 42 K HN 0.070 nan 8.250 nan 0.000 0.495 43 F N 1.625 121.588 119.950 0.022 0.000 2.308 43 F HA 0.162 4.689 4.527 -0.001 0.000 0.370 43 F C 1.053 176.752 175.800 -0.169 0.000 1.100 43 F CA -0.793 57.136 58.000 -0.120 0.000 1.108 43 F CB 1.111 40.028 39.000 -0.139 0.000 1.293 43 F HN -0.154 nan 8.300 nan 0.000 0.478 44 D N 1.767 122.159 120.400 -0.015 0.000 2.144 44 D HA -0.157 4.483 4.640 -0.001 0.000 0.199 44 D C 1.974 178.243 176.300 -0.052 0.000 0.984 44 D CA 1.289 55.281 54.000 -0.014 0.000 0.834 44 D CB 0.108 40.900 40.800 -0.013 0.000 0.955 44 D HN 0.468 nan 8.370 nan 0.000 0.465 45 K N -0.446 119.844 120.400 -0.184 0.000 2.286 45 K HA -0.125 4.195 4.320 -0.001 0.000 0.203 45 K C 0.665 177.211 176.600 -0.090 0.000 1.045 45 K CA 0.786 56.929 56.287 -0.240 0.000 0.935 45 K CB 0.018 32.185 32.500 -0.554 0.000 0.737 45 K HN 0.184 nan 8.250 nan 0.000 0.460 46 F N -0.084 119.906 119.950 0.066 0.000 2.688 46 F HA 0.230 4.757 4.527 -0.001 0.000 0.310 46 F C 1.279 177.040 175.800 -0.064 0.000 1.098 46 F CA -0.666 57.314 58.000 -0.033 0.000 1.228 46 F CB 0.128 39.008 39.000 -0.200 0.000 1.042 46 F HN -0.227 nan 8.300 nan 0.000 0.557 47 K N -0.256 120.222 120.400 0.130 0.000 2.103 47 K HA -0.170 4.149 4.320 -0.001 0.000 0.207 47 K C 1.537 178.149 176.600 0.020 0.000 1.048 47 K CA 1.155 57.481 56.287 0.066 0.000 0.930 47 K CB -0.237 32.310 32.500 0.080 0.000 0.716 47 K HN 0.366 nan 8.250 nan 0.000 0.444 48 H N 0.354 119.445 119.070 0.036 0.000 2.556 48 H HA 0.094 4.650 4.556 -0.001 0.000 0.268 48 H C 0.106 175.441 175.328 0.011 0.000 0.996 48 H CA 0.188 56.250 56.048 0.022 0.000 1.157 48 H CB 0.068 29.846 29.762 0.027 0.000 1.355 48 H HN 0.034 nan 8.280 nan 0.000 0.597 49 L N 1.800 123.031 121.223 0.015 0.000 2.361 49 L HA 0.053 4.392 4.340 -0.001 0.000 0.278 49 L C 1.176 177.993 176.870 -0.088 0.000 1.113 49 L CA 0.119 54.941 54.840 -0.030 0.000 0.849 49 L CB 0.901 42.921 42.059 -0.066 0.000 1.155 49 L HN -0.017 nan 8.230 nan 0.000 0.452 50 K N 1.416 121.773 120.400 -0.072 0.000 2.360 50 K HA 0.156 4.475 4.320 -0.001 0.000 0.196 50 K C 0.385 176.948 176.600 -0.062 0.000 1.049 50 K CA 0.152 56.389 56.287 -0.082 0.000 1.049 50 K CB 0.889 33.344 32.500 -0.076 0.000 0.881 50 K HN 0.713 nan 8.250 nan 0.000 0.542 51 S N -0.513 115.156 115.700 -0.053 0.000 2.651 51 S HA 0.201 4.670 4.470 -0.001 0.000 0.279 51 S C 0.740 175.312 174.600 -0.047 0.000 1.148 51 S CA -0.823 57.350 58.200 -0.046 0.000 0.837 51 S CB 2.337 65.515 63.200 -0.036 0.000 1.138 51 S HN 0.114 nan 8.310 nan 0.000 0.478 52 E N 0.508 120.682 120.200 -0.043 0.000 2.153 52 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 52 E C 0.813 177.383 176.600 -0.051 0.000 0.988 52 E CA 1.864 58.236 56.400 -0.046 0.000 0.811 52 E CB -0.244 29.428 29.700 -0.046 0.000 0.746 52 E HN 0.673 nan 8.360 nan 0.000 0.466 53 D N 0.379 120.753 120.400 -0.044 0.000 2.178 53 D HA -0.139 4.501 4.640 -0.001 0.000 0.202 53 D C 1.579 177.854 176.300 -0.041 0.000 0.974 53 D CA 0.893 54.869 54.000 -0.041 0.000 0.841 53 D CB -0.021 40.760 40.800 -0.032 0.000 0.953 53 D HN 0.420 nan 8.370 nan 0.000 0.478 54 E N 0.232 120.408 120.200 -0.040 0.000 2.152 54 E HA -0.059 4.291 4.350 -0.001 0.000 0.192 54 E C 2.180 178.744 176.600 -0.060 0.000 0.983 54 E CA 0.485 56.863 56.400 -0.036 0.000 0.818 54 E CB 0.029 29.714 29.700 -0.026 0.000 0.758 54 E HN 0.261 nan 8.360 nan 0.000 0.467 55 M N 0.567 120.118 119.600 -0.082 0.000 2.132 55 M HA -0.139 4.341 4.480 -0.001 0.000 0.263 55 M C 2.110 178.339 176.300 -0.119 0.000 1.065 55 M CA 1.313 56.536 55.300 -0.128 0.000 1.122 55 M CB -0.047 32.491 32.600 -0.105 0.000 1.365 55 M HN -0.101 nan 8.290 nan 0.000 0.411 56 K N 0.115 120.462 120.400 -0.087 0.000 2.209 56 K HA -0.067 4.253 4.320 -0.001 0.000 0.204 56 K C 1.888 178.451 176.600 -0.063 0.000 1.048 56 K CA 1.350 57.590 56.287 -0.078 0.000 0.940 56 K CB -0.121 32.340 32.500 -0.065 0.000 0.729 56 K HN 0.311 nan 8.250 nan 0.000 0.451 57 A N 0.891 123.680 122.820 -0.053 0.000 2.081 57 A HA -0.002 4.317 4.320 -0.001 0.000 0.214 57 A C 1.193 178.759 177.584 -0.029 0.000 1.158 57 A CA 0.108 52.124 52.037 -0.034 0.000 0.724 57 A CB 0.083 19.069 19.000 -0.022 0.000 0.826 57 A HN 0.154 nan 8.150 nan 0.000 0.463 58 S N 0.731 116.403 115.700 -0.047 0.000 2.525 58 S HA 0.054 4.523 4.470 -0.001 0.000 0.285 58 S C 1.199 175.791 174.600 -0.013 0.000 1.283 58 S CA 0.357 58.540 58.200 -0.030 0.000 1.072 58 S CB 0.314 63.462 63.200 -0.087 0.000 0.867 58 S HN 0.622 nan 8.310 nan 0.000 0.492 59 E N 3.155 123.371 120.200 0.028 0.000 2.250 59 E HA -0.081 4.268 4.350 -0.001 0.000 0.192 59 E C 0.509 177.155 176.600 0.077 0.000 0.986 59 E CA 0.394 56.816 56.400 0.037 0.000 0.849 59 E CB -0.175 29.547 29.700 0.037 0.000 0.797 59 E HN 0.590 nan 8.360 nan 0.000 0.482 60 D N 1.478 121.958 120.400 0.133 0.000 2.144 60 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 60 D C 2.043 178.531 176.300 0.313 0.000 0.984 60 D CA 0.706 54.851 54.000 0.241 0.000 0.834 60 D CB -0.108 40.901 40.800 0.348 0.000 0.955 60 D HN 0.208 nan 8.370 nan 0.000 0.465 61 L N 0.690 121.980 121.223 0.112 0.000 2.093 61 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 61 L C 2.239 179.093 176.870 -0.028 0.000 1.085 61 L CA 1.397 56.116 54.840 -0.202 0.000 0.755 61 L CB -0.047 41.653 42.059 -0.598 0.000 0.904 61 L HN -0.111 nan 8.230 nan 0.000 0.435 62 K N -0.339 120.058 120.400 -0.005 0.000 2.148 62 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 62 K C 2.054 178.694 176.600 0.067 0.000 1.050 62 K CA 1.328 57.621 56.287 0.009 0.000 0.942 62 K CB 0.087 32.589 32.500 0.002 0.000 0.724 62 K HN 0.266 nan 8.250 nan 0.000 0.446 63 K N -0.094 120.371 120.400 0.108 0.000 2.076 63 K HA -0.034 4.286 4.320 -0.001 0.000 0.204 63 K C 1.952 178.665 176.600 0.189 0.000 1.051 63 K CA 1.027 57.393 56.287 0.131 0.000 0.949 63 K CB 0.124 32.700 32.500 0.126 0.000 0.726 63 K HN -0.053 nan 8.250 nan 0.000 0.443 64 V N 0.936 121.005 119.914 0.258 0.000 2.358 64 V HA -0.169 3.950 4.120 -0.001 0.000 0.246 64 V C 2.326 178.623 176.094 0.337 0.000 1.047 64 V CA 2.208 64.725 62.300 0.361 0.000 1.035 64 V CB -0.841 31.274 31.823 0.487 0.000 0.658 64 V HN 0.500 nan 8.190 nan 0.000 0.452 65 G N -0.155 108.745 108.800 0.166 0.000 2.418 65 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.217 65 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.217 65 G C 1.514 176.519 174.900 0.176 0.000 1.158 65 G CA 0.991 46.153 45.100 0.103 0.000 0.771 65 G HN 0.533 nan 8.290 nan 0.000 0.545 66 N N 0.144 118.935 118.700 0.150 0.000 2.084 66 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 66 N C 2.153 177.756 175.510 0.154 0.000 1.030 66 N CA 1.859 54.987 53.050 0.129 0.000 0.849 66 N CB -0.227 38.319 38.487 0.100 0.000 1.012 66 N HN 0.222 nan 8.380 nan 0.000 0.423 67 T N -0.128 114.535 114.554 0.183 0.000 2.684 67 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 67 T C 1.443 176.195 174.700 0.088 0.000 1.036 67 T CA 1.405 63.589 62.100 0.139 0.000 1.148 67 T CB -0.471 68.489 68.868 0.154 0.000 0.863 67 T HN 0.394 nan 8.240 nan 0.000 0.436 68 H N 0.623 119.770 119.070 0.129 0.000 2.321 68 H HA 0.100 4.656 4.556 -0.001 0.000 0.300 68 H C 2.186 177.576 175.328 0.104 0.000 1.087 68 H CA 1.195 57.315 56.048 0.120 0.000 1.319 68 H CB -0.372 29.472 29.762 0.137 0.000 1.379 68 H HN 0.206 nan 8.280 nan 0.000 0.501 69 L N -0.702 120.669 121.223 0.248 0.000 2.156 69 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 69 L C 2.202 179.241 176.870 0.282 0.000 1.095 69 L CA 1.249 56.264 54.840 0.291 0.000 0.770 69 L CB -0.480 41.741 42.059 0.271 0.000 0.914 69 L HN 0.319 nan 8.230 nan 0.000 0.439 70 T N 0.288 114.951 114.554 0.182 0.000 2.708 70 T HA -0.147 4.203 4.350 -0.001 0.000 0.266 70 T C 2.044 176.790 174.700 0.075 0.000 1.037 70 T CA 1.434 63.620 62.100 0.144 0.000 1.146 70 T CB -0.132 68.796 68.868 0.099 0.000 0.865 70 T HN 0.429 nan 8.240 nan 0.000 0.435 71 A N 1.185 124.018 122.820 0.021 0.000 1.898 71 A HA 0.013 4.333 4.320 -0.001 0.000 0.216 71 A C 2.235 179.752 177.584 -0.111 0.000 1.181 71 A CA 1.192 53.206 52.037 -0.038 0.000 0.620 71 A CB -0.832 18.132 19.000 -0.060 0.000 0.819 71 A HN 0.390 nan 8.150 nan 0.000 0.442 72 L N 0.248 121.376 121.223 -0.158 0.000 2.046 72 L HA -0.051 4.289 4.340 -0.001 0.000 0.208 72 L C 2.407 178.968 176.870 -0.515 0.000 1.077 72 L CA 2.325 56.944 54.840 -0.368 0.000 0.747 72 L CB -1.089 40.778 42.059 -0.320 0.000 0.896 72 L HN 0.314 nan 8.230 nan 0.000 0.432 73 G N -1.290 107.260 108.800 -0.416 0.000 2.422 73 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.218 73 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.218 73 G C 1.518 176.222 174.900 -0.328 0.000 1.146 73 G CA 0.594 45.325 45.100 -0.616 0.000 0.769 73 G HN 0.598 nan 8.290 nan 0.000 0.547 74 G N 1.024 109.730 108.800 -0.156 0.000 2.421 74 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.216 74 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.216 74 G C 1.767 176.594 174.900 -0.123 0.000 1.171 74 G CA 0.809 45.852 45.100 -0.095 0.000 0.775 74 G HN 0.440 nan 8.290 nan 0.000 0.543 75 I N 0.330 120.801 120.570 -0.165 0.000 2.252 75 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 75 I C 2.687 178.718 176.117 -0.144 0.000 1.102 75 I CA 0.638 61.860 61.300 -0.129 0.000 1.385 75 I CB -0.180 37.685 38.000 -0.224 0.000 1.064 75 I HN 0.119 nan 8.210 nan 0.000 0.414 76 L N 0.424 121.483 121.223 -0.273 0.000 2.083 76 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 76 L C 2.321 179.066 176.870 -0.209 0.000 1.083 76 L CA 1.414 56.138 54.840 -0.193 0.000 0.752 76 L CB -0.532 41.297 42.059 -0.385 0.000 0.899 76 L HN 0.175 nan 8.230 nan 0.000 0.433 77 K N -0.168 120.108 120.400 -0.207 0.000 2.439 77 K HA -0.082 4.237 4.320 -0.001 0.000 0.197 77 K C 1.813 178.286 176.600 -0.212 0.000 1.041 77 K CA 0.511 56.698 56.287 -0.166 0.000 0.970 77 K CB 0.092 32.537 32.500 -0.092 0.000 0.773 77 K HN 0.196 nan 8.250 nan 0.000 0.479 78 K N 0.956 121.231 120.400 -0.209 0.000 2.365 78 K HA -0.034 4.286 4.320 -0.001 0.000 0.199 78 K C 0.108 176.452 176.600 -0.427 0.000 1.045 78 K CA 0.436 56.609 56.287 -0.191 0.000 0.962 78 K CB 0.014 32.475 32.500 -0.064 0.000 0.759 78 K HN 0.093 nan 8.250 nan 0.000 0.469 79 K N 0.024 119.945 120.400 -0.798 0.000 3.419 79 K HA -0.247 4.073 4.320 -0.001 0.000 0.272 79 K C 0.684 176.536 176.600 -1.248 0.000 0.973 79 K CA 0.262 55.463 56.287 -1.809 0.000 0.749 79 K CB -1.888 29.656 32.500 -1.592 0.000 1.403 79 K HN 0.578 nan 8.250 nan 0.000 0.456 80 G N -0.281 108.154 108.800 -0.608 0.000 2.284 80 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.230 80 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.230 80 G C -0.022 174.392 174.900 -0.810 0.000 1.021 80 G CA 0.352 45.178 45.100 -0.457 0.000 0.619 80 G HN 0.642 nan 8.290 nan 0.000 0.510 81 H N 1.299 120.132 119.070 -0.396 0.000 2.553 81 H HA 0.432 4.988 4.556 -0.001 0.000 0.222 81 H C 1.203 176.412 175.328 -0.199 0.000 1.779 81 H CA 0.221 56.086 56.048 -0.305 0.000 1.241 81 H CB -0.374 29.273 29.762 -0.193 0.000 1.647 81 H HN 0.751 nan 8.280 nan 0.000 0.523 82 H N -0.988 118.106 119.070 0.040 0.000 2.486 82 H HA 0.165 4.720 4.556 -0.001 0.000 0.284 82 H C 0.825 176.187 175.328 0.055 0.000 1.103 82 H CA -0.109 55.961 56.048 0.037 0.000 1.089 82 H CB 0.563 30.350 29.762 0.041 0.000 1.603 82 H HN 0.296 nan 8.280 nan 0.000 0.557 83 E N 2.401 122.720 120.200 0.198 0.000 2.058 83 E HA -0.141 4.209 4.350 -0.001 0.000 0.194 83 E C 2.406 179.085 176.600 0.132 0.000 0.997 83 E CA 1.995 58.497 56.400 0.169 0.000 0.801 83 E CB -0.159 29.591 29.700 0.083 0.000 0.746 83 E HN 0.609 nan 8.360 nan 0.000 0.450 84 A N 0.336 123.216 122.820 0.099 0.000 1.969 84 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 84 A C 1.839 179.473 177.584 0.082 0.000 1.169 84 A CA 1.627 53.709 52.037 0.075 0.000 0.635 84 A CB -0.399 18.632 19.000 0.050 0.000 0.810 84 A HN 0.132 nan 8.150 nan 0.000 0.445 85 E N -0.473 119.789 120.200 0.103 0.000 2.230 85 E HA 0.012 4.362 4.350 -0.001 0.000 0.192 85 E C 1.671 178.329 176.600 0.096 0.000 0.987 85 E CA 0.294 56.744 56.400 0.082 0.000 0.841 85 E CB -0.451 29.291 29.700 0.069 0.000 0.783 85 E HN 0.438 nan 8.360 nan 0.000 0.481 86 L N 0.705 122.002 121.223 0.124 0.000 2.093 86 L HA -0.120 4.220 4.340 -0.001 0.000 0.208 86 L C 2.047 178.972 176.870 0.091 0.000 1.085 86 L CA 1.631 56.535 54.840 0.106 0.000 0.755 86 L CB -0.842 41.288 42.059 0.119 0.000 0.904 86 L HN 0.109 nan 8.230 nan 0.000 0.435 87 T N 0.330 114.937 114.554 0.087 0.000 2.607 87 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 87 T C -0.510 174.232 174.700 0.070 0.000 1.049 87 T CA 2.047 64.192 62.100 0.074 0.000 1.162 87 T CB -1.166 67.739 68.868 0.062 0.000 0.863 87 T HN 0.271 nan 8.240 nan 0.000 0.424 88 P HA 0.010 nan 4.420 nan 0.000 0.220 88 P C 1.507 178.869 177.300 0.103 0.000 1.148 88 P CA 0.614 63.754 63.100 0.065 0.000 0.803 88 P CB -0.134 31.601 31.700 0.057 0.000 0.782 89 L N -0.227 121.077 121.223 0.134 0.000 2.005 89 L HA -0.053 4.287 4.340 -0.001 0.000 0.207 89 L C 2.539 179.562 176.870 0.255 0.000 1.072 89 L CA 1.984 56.948 54.840 0.207 0.000 0.744 89 L CB -1.572 40.565 42.059 0.129 0.000 0.895 89 L HN -0.108 nan 8.230 nan 0.000 0.433 90 A N -1.284 121.634 122.820 0.164 0.000 1.877 90 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 90 A C 2.142 179.727 177.584 0.003 0.000 1.186 90 A CA 1.762 53.903 52.037 0.173 0.000 0.620 90 A CB -0.554 18.549 19.000 0.171 0.000 0.822 90 A HN 0.579 nan 8.150 nan 0.000 0.443 91 Q N 0.160 119.961 119.800 0.003 0.000 2.002 91 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 91 Q C 2.527 178.444 176.000 -0.138 0.000 0.988 91 Q CA 2.278 58.038 55.803 -0.072 0.000 0.843 91 Q CB -0.416 28.307 28.738 -0.025 0.000 0.908 91 Q HN 0.826 nan 8.270 nan 0.000 0.420 92 S N 0.046 115.705 115.700 -0.068 0.000 2.382 92 S HA -0.204 4.266 4.470 -0.001 0.000 0.228 92 S C 1.614 176.033 174.600 -0.302 0.000 1.027 92 S CA 1.431 59.506 58.200 -0.208 0.000 0.991 92 S CB -0.432 62.704 63.200 -0.106 0.000 0.823 92 S HN 0.411 nan 8.310 nan 0.000 0.469 93 H N 1.337 120.392 119.070 -0.025 0.000 2.470 93 H HA 0.434 4.990 4.556 -0.001 0.000 0.289 93 H C 2.373 177.578 175.328 -0.206 0.000 1.033 93 H CA 1.055 57.133 56.048 0.051 0.000 1.331 93 H CB -0.340 29.544 29.762 0.203 0.000 1.414 93 H HN 0.588 nan 8.280 nan 0.000 0.545 94 A N -0.043 122.494 122.820 -0.472 0.000 1.843 94 A HA -0.132 4.187 4.320 -0.001 0.000 0.213 94 A C 2.451 179.429 177.584 -1.011 0.000 1.202 94 A CA 1.893 53.261 52.037 -1.115 0.000 0.607 94 A CB -0.904 17.079 19.000 -1.695 0.000 0.847 94 A HN 0.514 nan 8.150 nan 0.000 0.445 95 T N -2.930 111.130 114.554 -0.823 0.000 3.035 95 T HA 0.074 4.423 4.350 -0.001 0.000 0.259 95 T C 1.725 176.219 174.700 -0.344 0.000 1.078 95 T CA 1.527 63.303 62.100 -0.540 0.000 1.132 95 T CB 0.048 68.732 68.868 -0.306 0.000 0.900 95 T HN 0.458 nan 8.240 nan 0.000 0.480 96 K N -0.682 119.470 120.400 -0.414 0.000 2.273 96 K HA 0.130 4.450 4.320 -0.001 0.000 0.206 96 K C 2.236 178.561 176.600 -0.459 0.000 1.072 96 K CA 0.025 56.042 56.287 -0.449 0.000 0.953 96 K CB 0.175 32.340 32.500 -0.558 0.000 1.043 96 K HN 0.246 nan 8.250 nan 0.000 0.477 97 H N 1.763 120.676 119.070 -0.262 0.000 2.512 97 H HA 0.128 4.683 4.556 -0.001 0.000 0.279 97 H C -0.132 175.094 175.328 -0.169 0.000 0.999 97 H CA 0.805 56.706 56.048 -0.245 0.000 1.283 97 H CB 0.356 29.894 29.762 -0.373 0.000 1.421 97 H HN 0.131 nan 8.280 nan 0.000 0.554 98 K N 0.386 120.728 120.400 -0.096 0.000 3.239 98 K HA -0.137 4.183 4.320 -0.001 0.000 0.270 98 K C -0.686 175.886 176.600 -0.046 0.000 1.049 98 K CA 0.255 56.478 56.287 -0.107 0.000 0.769 98 K CB -1.985 30.467 32.500 -0.080 0.000 1.305 98 K HN 0.188 nan 8.250 nan 0.000 0.469 99 I N 1.973 122.566 120.570 0.037 0.000 2.304 99 I HA 0.208 4.377 4.170 -0.001 0.000 0.291 99 I C -1.641 174.506 176.117 0.050 0.000 1.018 99 I CA -2.948 58.390 61.300 0.063 0.000 1.260 99 I CB 0.356 38.526 38.000 0.284 0.000 1.390 99 I HN -0.044 nan 8.210 nan 0.000 0.475 100 P HA 0.082 nan 4.420 nan 0.000 0.269 100 P C 1.250 178.423 177.300 -0.213 0.000 1.209 100 P CA -0.158 62.823 63.100 -0.199 0.000 0.776 100 P CB 1.259 32.698 31.700 -0.435 0.000 0.876 101 V N 2.994 122.768 119.914 -0.233 0.000 2.490 101 V HA -0.274 3.845 4.120 -0.001 0.000 0.250 101 V C 2.365 178.290 176.094 -0.281 0.000 1.061 101 V CA 2.469 64.547 62.300 -0.371 0.000 1.064 101 V CB -1.213 30.345 31.823 -0.442 0.000 0.670 101 V HN 0.713 nan 8.190 nan 0.000 0.461 102 K N -1.041 119.199 120.400 -0.268 0.000 2.280 102 K HA -0.202 4.118 4.320 -0.001 0.000 0.202 102 K C 1.953 178.187 176.600 -0.610 0.000 1.047 102 K CA 1.883 57.947 56.287 -0.372 0.000 0.942 102 K CB -0.472 31.823 32.500 -0.343 0.000 0.739 102 K HN 0.382 nan 8.250 nan 0.000 0.457 103 Y N 1.472 121.425 120.300 -0.579 0.000 2.439 103 Y HA 0.043 4.593 4.550 -0.001 0.000 0.292 103 Y C 1.861 177.631 175.900 -0.218 0.000 1.130 103 Y CA 0.043 57.884 58.100 -0.433 0.000 1.254 103 Y CB -0.396 38.053 38.460 -0.018 0.000 1.000 103 Y HN -0.011 nan 8.280 nan 0.000 0.554 104 L N -0.621 120.575 121.223 -0.045 0.000 2.201 104 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 104 L C 2.309 179.175 176.870 -0.006 0.000 1.105 104 L CA 1.295 56.136 54.840 0.002 0.000 0.775 104 L CB -0.370 41.633 42.059 -0.092 0.000 0.913 104 L HN 0.122 nan 8.230 nan 0.000 0.440 105 E N -0.097 120.025 120.200 -0.130 0.000 2.107 105 E HA -0.168 4.181 4.350 -0.001 0.000 0.191 105 E C 2.090 178.702 176.600 0.020 0.000 0.982 105 E CA 0.980 57.330 56.400 -0.084 0.000 0.809 105 E CB 0.098 29.687 29.700 -0.186 0.000 0.756 105 E HN 0.299 nan 8.360 nan 0.000 0.459 106 F N 0.491 120.387 119.950 -0.089 0.000 2.146 106 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 106 F C 2.232 177.988 175.800 -0.073 0.000 1.096 106 F CA 0.589 58.443 58.000 -0.243 0.000 1.275 106 F CB -0.651 37.986 39.000 -0.605 0.000 1.008 106 F HN 0.101 nan 8.300 nan 0.000 0.480 107 I N -0.980 119.693 120.570 0.172 0.000 2.439 107 I HA -0.240 3.929 4.170 -0.001 0.000 0.251 107 I C 2.217 178.404 176.117 0.117 0.000 1.139 107 I CA 0.776 62.154 61.300 0.130 0.000 1.438 107 I CB -0.175 37.912 38.000 0.146 0.000 1.085 107 I HN 0.005 nan 8.210 nan 0.000 0.427 108 S N 0.629 116.402 115.700 0.122 0.000 2.368 108 S HA -0.277 4.193 4.470 -0.001 0.000 0.225 108 S C 1.777 176.448 174.600 0.117 0.000 1.030 108 S CA 1.942 60.210 58.200 0.115 0.000 0.999 108 S CB -0.288 62.980 63.200 0.113 0.000 0.844 108 S HN 0.643 nan 8.310 nan 0.000 0.459 109 E N 1.588 121.866 120.200 0.129 0.000 2.072 109 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 109 E C 2.040 178.707 176.600 0.111 0.000 0.985 109 E CA 1.032 57.512 56.400 0.133 0.000 0.801 109 E CB -0.377 29.422 29.700 0.164 0.000 0.750 109 E HN 0.427 nan 8.360 nan 0.000 0.452 110 A N 1.125 124.003 122.820 0.097 0.000 1.933 110 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 110 A C 2.206 179.811 177.584 0.037 0.000 1.175 110 A CA 1.290 53.357 52.037 0.050 0.000 0.628 110 A CB -0.602 18.410 19.000 0.021 0.000 0.814 110 A HN 0.370 nan 8.150 nan 0.000 0.444 111 I N -0.354 120.253 120.570 0.062 0.000 2.142 111 I HA -0.273 3.896 4.170 -0.001 0.000 0.240 111 I C 2.302 178.443 176.117 0.041 0.000 1.078 111 I CA 1.482 62.824 61.300 0.069 0.000 1.343 111 I CB -0.283 37.786 38.000 0.115 0.000 1.046 111 I HN 0.298 nan 8.210 nan 0.000 0.405 112 I N 0.093 120.714 120.570 0.085 0.000 2.286 112 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 112 I C 2.548 178.713 176.117 0.079 0.000 1.115 112 I CA 1.442 62.818 61.300 0.127 0.000 1.392 112 I CB -0.361 37.783 38.000 0.241 0.000 1.065 112 I HN 0.315 nan 8.210 nan 0.000 0.418 113 Q N -0.098 119.741 119.800 0.064 0.000 2.124 113 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 113 Q C 2.384 178.373 176.000 -0.018 0.000 0.977 113 Q CA 1.414 57.239 55.803 0.036 0.000 0.850 113 Q CB -0.045 28.707 28.738 0.024 0.000 0.901 113 Q HN 0.377 nan 8.270 nan 0.000 0.429 114 V N 0.788 120.676 119.914 -0.043 0.000 2.453 114 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 114 V C 2.103 178.132 176.094 -0.109 0.000 1.048 114 V CA 1.285 63.537 62.300 -0.080 0.000 1.049 114 V CB -0.407 31.380 31.823 -0.060 0.000 0.672 114 V HN 0.348 nan 8.190 nan 0.000 0.457 115 L N -0.157 120.963 121.223 -0.171 0.000 2.046 115 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 115 L C 2.662 179.343 176.870 -0.316 0.000 1.077 115 L CA 1.943 56.580 54.840 -0.337 0.000 0.747 115 L CB -0.573 40.873 42.059 -1.023 0.000 0.896 115 L HN 0.387 nan 8.230 nan 0.000 0.432 116 Q N 0.057 119.754 119.800 -0.173 0.000 2.079 116 Q HA -0.153 4.187 4.340 -0.001 0.000 0.200 116 Q C 2.179 178.198 176.000 0.031 0.000 0.974 116 Q CA 2.257 58.141 55.803 0.133 0.000 0.840 116 Q CB -0.104 28.772 28.738 0.230 0.000 0.898 116 Q HN 0.344 nan 8.270 nan 0.000 0.430 117 S N 0.133 115.808 115.700 -0.043 0.000 2.368 117 S HA -0.056 4.414 4.470 -0.001 0.000 0.224 117 S C 1.711 176.220 174.600 -0.153 0.000 1.029 117 S CA 1.287 59.439 58.200 -0.080 0.000 0.988 117 S CB -0.133 63.010 63.200 -0.094 0.000 0.838 117 S HN 0.367 nan 8.310 nan 0.000 0.462 118 K N 0.065 120.305 120.400 -0.267 0.000 2.137 118 K HA 0.061 4.381 4.320 -0.001 0.000 0.202 118 K C 0.186 176.425 176.600 -0.601 0.000 1.052 118 K CA 0.753 56.733 56.287 -0.511 0.000 0.961 118 K CB 0.096 32.146 32.500 -0.751 0.000 0.741 118 K HN 0.413 nan 8.250 nan 0.000 0.452 119 H N 0.061 119.118 119.070 -0.022 0.000 2.551 119 H HA 0.162 4.718 4.556 -0.001 0.000 0.238 119 H C -2.068 173.303 175.328 0.072 0.000 1.345 119 H CA -1.655 54.403 56.048 0.017 0.000 1.105 119 H CB 0.733 30.494 29.762 -0.001 0.000 1.805 119 H HN 0.097 nan 8.280 nan 0.000 0.553 120 P HA -0.137 nan 4.420 nan 0.000 0.216 120 P C 1.817 179.197 177.300 0.133 0.000 1.150 120 P CA 1.324 64.505 63.100 0.135 0.000 0.837 120 P CB 0.037 31.780 31.700 0.072 0.000 0.786 121 G N 0.155 109.019 108.800 0.107 0.000 2.408 121 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.217 121 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.217 121 G C 0.776 175.739 174.900 0.106 0.000 1.150 121 G CA 0.811 45.963 45.100 0.086 0.000 0.776 121 G HN 0.255 nan 8.290 nan 0.000 0.542 122 D N -1.249 119.239 120.400 0.147 0.000 2.339 122 D HA 0.116 4.755 4.640 -0.001 0.000 0.217 122 D C 0.042 176.483 176.300 0.234 0.000 1.050 122 D CA -0.127 53.960 54.000 0.145 0.000 0.856 122 D CB 0.182 41.051 40.800 0.114 0.000 0.922 122 D HN 0.231 nan 8.370 nan 0.000 0.518 123 F N 1.514 121.500 119.950 0.061 0.000 2.434 123 F HA 0.475 5.002 4.527 -0.001 0.000 0.316 123 F C 0.871 176.694 175.800 0.038 0.000 1.222 123 F CA -0.983 57.050 58.000 0.055 0.000 1.207 123 F CB -0.073 38.977 39.000 0.084 0.000 1.466 123 F HN -0.177 nan 8.300 nan 0.000 0.545 124 G N 0.901 109.679 108.800 -0.037 0.000 2.611 124 G HA2 0.347 4.307 3.960 -0.001 0.000 0.273 124 G HA3 0.347 4.307 3.960 -0.001 0.000 0.273 124 G C 1.048 175.832 174.900 -0.194 0.000 1.305 124 G CA -0.071 44.977 45.100 -0.086 0.000 1.010 124 G HN 0.625 nan 8.290 nan 0.000 0.509 125 A N -0.618 122.123 122.820 -0.131 0.000 1.917 125 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 125 A C 2.015 179.503 177.584 -0.160 0.000 1.182 125 A CA 2.416 54.370 52.037 -0.138 0.000 0.633 125 A CB -0.491 18.461 19.000 -0.081 0.000 0.819 125 A HN 0.536 nan 8.150 nan 0.000 0.448 126 D N -0.398 119.926 120.400 -0.127 0.000 2.123 126 D HA 0.045 4.685 4.640 -0.001 0.000 0.200 126 D C 2.269 178.483 176.300 -0.143 0.000 0.976 126 D CA 1.402 55.333 54.000 -0.115 0.000 0.831 126 D CB -0.444 40.315 40.800 -0.069 0.000 0.974 126 D HN 0.416 nan 8.370 nan 0.000 0.469 127 A N 0.777 123.497 122.820 -0.165 0.000 1.933 127 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 127 A C 2.119 179.494 177.584 -0.348 0.000 1.175 127 A CA 1.368 53.319 52.037 -0.144 0.000 0.628 127 A CB -0.554 18.432 19.000 -0.023 0.000 0.814 127 A HN 0.202 nan 8.150 nan 0.000 0.444 128 Q N -0.727 118.663 119.800 -0.683 0.000 2.030 128 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 128 Q C 2.268 178.103 176.000 -0.276 0.000 0.986 128 Q CA 1.465 56.818 55.803 -0.751 0.000 0.843 128 Q CB -0.513 27.876 28.738 -0.582 0.000 0.904 128 Q HN 0.668 nan 8.270 nan 0.000 0.420 129 G N 0.511 109.191 108.800 -0.200 0.000 2.421 129 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 129 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 129 G C 1.488 176.317 174.900 -0.118 0.000 1.171 129 G CA 0.904 45.929 45.100 -0.123 0.000 0.775 129 G HN 0.425 nan 8.290 nan 0.000 0.543 130 A N 0.355 123.098 122.820 -0.128 0.000 1.858 130 A HA -0.035 4.285 4.320 -0.001 0.000 0.216 130 A C 2.351 179.860 177.584 -0.126 0.000 1.190 130 A CA 2.365 54.312 52.037 -0.150 0.000 0.617 130 A CB -0.447 18.480 19.000 -0.122 0.000 0.827 130 A HN 0.368 nan 8.150 nan 0.000 0.443 131 M N 1.162 120.751 119.600 -0.019 0.000 2.108 131 M HA -0.154 4.326 4.480 -0.001 0.000 0.261 131 M C 2.303 178.634 176.300 0.052 0.000 1.066 131 M CA 2.441 57.791 55.300 0.084 0.000 1.107 131 M CB -0.589 32.216 32.600 0.340 0.000 1.356 131 M HN 0.570 nan 8.290 nan 0.000 0.406 132 S N -0.909 114.809 115.700 0.030 0.000 2.383 132 S HA -0.130 4.340 4.470 -0.001 0.000 0.227 132 S C 1.946 176.539 174.600 -0.011 0.000 1.026 132 S CA 1.178 59.396 58.200 0.029 0.000 0.981 132 S CB -0.607 62.608 63.200 0.025 0.000 0.818 132 S HN 0.568 nan 8.310 nan 0.000 0.472 133 K N 1.640 122.000 120.400 -0.067 0.000 2.097 133 K HA 0.102 4.422 4.320 -0.001 0.000 0.206 133 K C 2.501 179.037 176.600 -0.108 0.000 1.049 133 K CA 1.151 57.380 56.287 -0.096 0.000 0.933 133 K CB -0.503 31.898 32.500 -0.166 0.000 0.717 133 K HN 0.502 nan 8.250 nan 0.000 0.442 134 A N 1.193 123.916 122.820 -0.161 0.000 1.898 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.216 134 A C 2.071 179.682 177.584 0.044 0.000 1.181 134 A CA 1.179 53.138 52.037 -0.131 0.000 0.620 134 A CB -0.533 18.332 19.000 -0.224 0.000 0.819 134 A HN 0.149 nan 8.150 nan 0.000 0.442 135 L N -0.954 120.297 121.223 0.047 0.000 2.156 135 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 135 L C 2.602 179.569 176.870 0.162 0.000 1.095 135 L CA 1.546 56.456 54.840 0.117 0.000 0.770 135 L CB -0.403 41.711 42.059 0.092 0.000 0.914 135 L HN 0.605 nan 8.230 nan 0.000 0.439 136 E N 0.689 120.937 120.200 0.081 0.000 2.047 136 E HA -0.268 4.081 4.350 -0.001 0.000 0.191 136 E C 2.222 178.852 176.600 0.050 0.000 0.987 136 E CA 1.122 57.550 56.400 0.046 0.000 0.799 136 E CB -0.022 29.687 29.700 0.015 0.000 0.752 136 E HN 0.276 nan 8.360 nan 0.000 0.449 137 L N 0.728 121.996 121.223 0.076 0.000 2.013 137 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 137 L C 2.193 179.147 176.870 0.140 0.000 1.073 137 L CA 2.087 56.997 54.840 0.117 0.000 0.753 137 L CB -0.961 41.203 42.059 0.175 0.000 0.890 137 L HN 0.321 nan 8.230 nan 0.000 0.432 138 F N 0.377 120.335 119.950 0.014 0.000 2.095 138 F HA -0.221 4.306 4.527 -0.001 0.000 0.298 138 F C 2.551 178.289 175.800 -0.104 0.000 1.104 138 F CA 1.830 59.767 58.000 -0.105 0.000 1.232 138 F CB -0.382 38.525 39.000 -0.156 0.000 0.987 138 F HN 0.031 nan 8.300 nan 0.000 0.475 139 R N 0.495 120.862 120.500 -0.221 0.000 2.083 139 R HA -0.214 4.126 4.340 -0.001 0.000 0.237 139 R C 2.012 178.118 176.300 -0.323 0.000 1.137 139 R CA 2.154 58.049 56.100 -0.342 0.000 0.951 139 R CB -0.909 29.312 30.300 -0.132 0.000 0.851 139 R HN 0.501 nan 8.270 nan 0.000 0.434 140 N N 0.127 118.724 118.700 -0.171 0.000 2.120 140 N HA -0.150 4.590 4.740 -0.001 0.000 0.188 140 N C 1.201 176.639 175.510 -0.120 0.000 1.024 140 N CA 1.210 54.190 53.050 -0.117 0.000 0.852 140 N CB -0.091 38.368 38.487 -0.046 0.000 1.003 140 N HN 0.141 nan 8.380 nan 0.000 0.424 141 D N 0.410 120.747 120.400 -0.106 0.000 2.178 141 D HA -0.070 4.569 4.640 -0.001 0.000 0.202 141 D C 1.936 178.149 176.300 -0.144 0.000 0.974 141 D CA 0.818 54.787 54.000 -0.052 0.000 0.841 141 D CB -0.033 40.824 40.800 0.095 0.000 0.953 141 D HN 0.236 nan 8.370 nan 0.000 0.478 142 M N 0.180 119.568 119.600 -0.353 0.000 2.132 142 M HA -0.039 4.441 4.480 -0.001 0.000 0.263 142 M C 2.264 178.403 176.300 -0.269 0.000 1.065 142 M CA 0.799 55.884 55.300 -0.358 0.000 1.122 142 M CB -0.630 31.582 32.600 -0.646 0.000 1.365 142 M HN -0.017 nan 8.290 nan 0.000 0.411 143 A N 0.290 122.911 122.820 -0.331 0.000 1.940 143 A HA -0.046 4.274 4.320 -0.001 0.000 0.219 143 A C 2.362 179.922 177.584 -0.040 0.000 1.176 143 A CA 2.001 53.888 52.037 -0.249 0.000 0.631 143 A CB -0.794 18.076 19.000 -0.218 0.000 0.814 143 A HN 0.502 nan 8.150 nan 0.000 0.446 144 A N -0.813 121.987 122.820 -0.034 0.000 1.930 144 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 144 A C 2.130 179.753 177.584 0.065 0.000 1.175 144 A CA 1.699 53.746 52.037 0.016 0.000 0.627 144 A CB -0.295 18.711 19.000 0.010 0.000 0.815 144 A HN 0.298 nan 8.150 nan 0.000 0.443 145 K N -1.246 119.204 120.400 0.083 0.000 2.103 145 K HA -0.063 4.256 4.320 -0.001 0.000 0.204 145 K C 1.769 178.507 176.600 0.229 0.000 1.052 145 K CA 1.027 57.393 56.287 0.132 0.000 0.945 145 K CB -0.478 32.103 32.500 0.135 0.000 0.722 145 K HN 0.577 nan 8.250 nan 0.000 0.443 146 Y N 1.624 121.939 120.300 0.025 0.000 2.145 146 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 146 Y C 2.149 178.128 175.900 0.132 0.000 1.145 146 Y CA 1.349 59.501 58.100 0.087 0.000 1.148 146 Y CB -0.245 38.236 38.460 0.035 0.000 0.981 146 Y HN 0.041 nan 8.280 nan 0.000 0.507 147 K N 0.129 120.669 120.400 0.233 0.000 2.148 147 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 147 K C 1.867 178.513 176.600 0.077 0.000 1.050 147 K CA 1.509 57.871 56.287 0.124 0.000 0.942 147 K CB -0.201 32.343 32.500 0.073 0.000 0.724 147 K HN 0.524 nan 8.250 nan 0.000 0.446 148 E N 1.341 121.591 120.200 0.083 0.000 2.358 148 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 148 E C 1.429 178.047 176.600 0.031 0.000 1.010 148 E CA 0.555 56.982 56.400 0.045 0.000 0.856 148 E CB -0.025 29.702 29.700 0.045 0.000 0.795 148 E HN 0.293 nan 8.360 nan 0.000 0.504 149 L N 0.363 121.631 121.223 0.074 0.000 2.592 149 L HA 0.276 4.616 4.340 -0.001 0.000 0.227 149 L C 1.262 177.985 176.870 -0.244 0.000 1.127 149 L CA 0.386 55.269 54.840 0.070 0.000 0.884 149 L CB 0.107 42.351 42.059 0.309 0.000 1.065 149 L HN 0.426 nan 8.230 nan 0.000 0.457 150 G N -0.328 108.339 108.800 -0.221 0.000 2.136 150 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.242 150 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.242 150 G C 0.088 174.724 174.900 -0.441 0.000 0.989 150 G CA 0.094 44.978 45.100 -0.360 0.000 0.682 150 G HN 0.236 nan 8.290 nan 0.000 0.522 151 F N -1.065 118.863 119.950 -0.038 0.000 2.750 151 F HA 0.832 5.359 4.527 -0.001 0.000 0.295 151 F C 1.039 176.866 175.800 0.045 0.000 1.251 151 F CA -0.111 57.869 58.000 -0.033 0.000 1.043 151 F CB 0.488 39.400 39.000 -0.147 0.000 1.928 151 F HN 0.275 nan 8.300 nan 0.000 0.526 152 Q N -0.244 119.755 119.800 0.331 0.000 3.487 152 Q HA 0.312 4.652 4.340 -0.001 0.000 0.143 152 Q C -1.172 174.933 176.000 0.174 0.000 0.888 152 Q CA 0.330 56.304 55.803 0.286 0.000 1.231 152 Q CB -0.932 27.901 28.738 0.160 0.000 0.783 152 Q HN 1.019 nan 8.270 nan 0.000 0.562 153 G N 0.000 108.913 108.800 0.188 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.132 45.100 0.053 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925