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 1bhx_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ET 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.124 176.117 0.011 0.000 1.063 16 I CA 0.000 61.304 61.300 0.006 0.000 1.566 16 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 17 V N 6.121 126.043 119.914 0.014 0.000 2.394 17 V HA 0.480 4.545 4.120 -0.092 0.000 0.282 17 V C 0.712 176.812 176.094 0.010 0.000 1.031 17 V CA -0.252 62.057 62.300 0.014 0.000 0.881 17 V CB 1.282 33.115 31.823 0.017 0.000 0.982 17 V HN 0.855 nan 8.190 nan 0.000 0.451 18 E N 1.713 121.918 120.200 0.009 0.000 2.957 18 E HA -0.160 4.135 4.350 -0.092 0.000 0.287 18 E C 0.498 177.101 176.600 0.004 0.000 0.976 18 E CA 1.003 57.408 56.400 0.007 0.000 0.907 18 E CB -1.207 28.498 29.700 0.008 0.000 1.456 18 E HN 0.983 nan 8.360 nan 0.000 0.421 19 G N -0.650 108.150 108.800 0.000 0.000 2.642 19 G HA2 0.685 4.590 3.960 -0.092 0.000 0.291 19 G HA3 0.685 4.590 3.960 -0.092 0.000 0.291 19 G C -0.230 174.666 174.900 -0.006 0.000 1.345 19 G CA 0.135 45.232 45.100 -0.006 0.000 1.043 19 G HN 0.080 nan 8.290 nan 0.000 0.528 20 S N -0.877 114.817 115.700 -0.010 0.000 2.632 20 S HA 0.455 4.870 4.470 -0.092 0.000 0.289 20 S C -1.495 173.098 174.600 -0.011 0.000 1.115 20 S CA -0.728 57.469 58.200 -0.005 0.000 0.889 20 S CB 1.842 65.042 63.200 0.001 0.000 1.116 20 S HN 0.514 nan 8.310 nan 0.000 0.486 21 D N 2.040 122.440 120.400 0.001 0.000 2.425 21 D HA 0.420 5.005 4.640 -0.092 0.000 0.247 21 D C 0.295 176.616 176.300 0.034 0.000 1.147 21 D CA 0.207 54.211 54.000 0.007 0.000 0.879 21 D CB 0.614 41.435 40.800 0.036 0.000 1.179 21 D HN 0.649 nan 8.370 nan 0.000 0.456 22 A N 2.992 125.837 122.820 0.041 0.000 2.386 22 A HA 0.159 4.424 4.320 -0.092 0.000 0.248 22 A C 0.607 178.290 177.584 0.164 0.000 1.082 22 A CA -0.290 51.788 52.037 0.068 0.000 0.789 22 A CB 0.336 19.354 19.000 0.030 0.000 1.025 22 A HN 0.542 nan 8.150 nan 0.000 0.490 23 E N 0.373 120.601 120.200 0.047 0.000 2.342 23 E HA 0.279 4.574 4.350 -0.092 0.000 0.257 23 E C -0.238 176.296 176.600 -0.109 0.000 1.150 23 E CA -0.711 55.680 56.400 -0.015 0.000 0.926 23 E CB 0.541 30.221 29.700 -0.034 0.000 1.074 23 E HN 0.471 nan 8.360 nan 0.000 0.449 24 I N 1.276 121.715 120.570 -0.217 0.000 2.692 24 I HA 0.000 4.115 4.170 -0.092 0.000 0.284 24 I C 1.578 177.640 176.117 -0.092 0.000 1.159 24 I CA 0.831 61.975 61.300 -0.260 0.000 1.423 24 I CB -0.126 37.761 38.000 -0.188 0.000 1.380 24 I HN 0.919 nan 8.210 nan 0.000 0.580 25 G N 5.180 113.966 108.800 -0.023 0.000 2.186 25 G HA2 -0.366 3.538 3.960 -0.092 0.000 0.266 25 G HA3 -0.366 3.538 3.960 -0.092 0.000 0.266 25 G C 1.066 175.859 174.900 -0.178 0.000 0.982 25 G CA 0.824 45.881 45.100 -0.072 0.000 0.670 25 G HN 0.665 nan 8.290 nan 0.000 0.533 26 M N -0.127 119.375 119.600 -0.162 0.000 2.374 26 M HA 0.197 4.621 4.480 -0.092 0.000 0.264 26 M C 1.250 177.340 176.300 -0.350 0.000 1.067 26 M CA 1.842 57.032 55.300 -0.183 0.000 1.103 26 M CB 0.217 32.754 32.600 -0.104 0.000 1.402 26 M HN 0.266 nan 8.290 nan 0.000 0.444 27 S N 0.410 115.811 115.700 -0.499 0.000 2.359 27 S HA 0.310 4.724 4.470 -0.092 0.000 0.148 27 S C -1.886 172.097 174.600 -1.028 0.000 1.610 27 S CA -1.071 56.545 58.200 -0.973 0.000 1.274 27 S CB 0.652 63.555 63.200 -0.495 0.000 1.380 27 S HN 0.250 nan 8.310 nan 0.000 0.380 28 P HA -0.021 nan 4.420 nan 0.000 0.231 28 P C 0.670 177.855 177.300 -0.192 0.000 1.158 28 P CA 0.570 63.420 63.100 -0.417 0.000 0.763 28 P CB -0.264 31.300 31.700 -0.227 0.000 0.805 29 W N -0.952 120.381 121.300 0.056 0.000 3.211 29 W HA 0.416 5.026 4.660 -0.083 0.000 0.292 29 W C 0.650 177.212 176.519 0.071 0.000 1.268 29 W CA -0.604 56.769 57.345 0.045 0.000 1.702 29 W CB -1.368 28.104 29.460 0.019 0.000 1.092 29 W HN -0.180 nan 8.180 nan 0.000 0.643 30 Q N 2.452 122.271 119.800 0.030 0.000 2.274 30 Q HA 0.265 4.549 4.340 -0.092 0.000 0.280 30 Q C -0.592 175.548 176.000 0.234 0.000 1.047 30 Q CA 0.332 56.209 55.803 0.123 0.000 0.907 30 Q CB 0.771 29.461 28.738 -0.079 0.000 1.171 30 Q HN 0.131 nan 8.270 nan 0.000 0.381 31 V N 5.300 125.381 119.914 0.279 0.000 2.881 31 V HA 0.518 4.583 4.120 -0.092 0.000 0.316 31 V C -0.243 176.080 176.094 0.382 0.000 1.070 31 V CA -0.972 61.500 62.300 0.287 0.000 0.976 31 V CB 1.938 33.891 31.823 0.216 0.000 1.038 31 V HN 0.945 nan 8.190 nan 0.000 0.446 32 M N 3.267 123.038 119.600 0.286 0.000 2.243 32 M HA 0.588 5.012 4.480 -0.092 0.000 0.324 32 M C -2.018 174.382 176.300 0.166 0.000 1.031 32 M CA -0.769 54.670 55.300 0.232 0.000 0.949 32 M CB 1.491 34.009 32.600 -0.138 0.000 1.615 32 M HN 0.485 nan 8.290 nan 0.000 0.430 33 L N 5.581 126.911 121.223 0.179 0.000 2.265 33 L HA 0.472 4.757 4.340 -0.092 0.000 0.288 33 L C -1.314 175.669 176.870 0.188 0.000 1.058 33 L CA 0.395 55.323 54.840 0.146 0.000 0.809 33 L CB 0.897 43.013 42.059 0.095 0.000 1.179 33 L HN 0.597 nan 8.230 nan 0.000 0.429 34 F N 3.996 123.939 119.950 -0.012 0.000 2.507 34 F HA 0.551 5.035 4.527 -0.072 0.000 0.325 34 F C 0.546 176.332 175.800 -0.023 0.000 1.116 34 F CA -0.648 57.334 58.000 -0.030 0.000 0.930 34 F CB 1.207 40.178 39.000 -0.049 0.000 1.146 34 F HN 0.474 nan 8.300 nan 0.000 0.447 35 R N 1.579 121.809 120.500 -0.450 0.000 2.696 35 R HA 0.359 4.644 4.340 -0.092 0.000 0.218 35 R C -0.392 175.716 176.300 -0.321 0.000 1.202 35 R CA -0.421 55.493 56.100 -0.310 0.000 1.043 35 R CB 0.499 30.617 30.300 -0.303 0.000 1.292 35 R HN 0.606 nan 8.270 nan 0.000 0.521 36 S N 1.612 117.249 115.700 -0.106 0.000 2.448 36 S HA 0.249 4.664 4.470 -0.092 0.000 0.279 36 S C -2.025 172.520 174.600 -0.091 0.000 1.195 36 S CA -1.450 56.695 58.200 -0.092 0.000 1.051 36 S CB 0.601 63.769 63.200 -0.054 0.000 0.948 36 S HN 0.356 nan 8.310 nan 0.000 0.493 37 P HA 0.054 nan 4.420 nan 0.000 0.268 37 P C -0.913 176.264 177.300 -0.205 0.000 1.205 37 P CA -0.277 62.754 63.100 -0.114 0.000 0.771 37 P CB 0.432 32.077 31.700 -0.092 0.000 0.858 38 Q N 2.449 122.127 119.800 -0.203 0.000 2.286 38 Q HA 0.111 4.396 4.340 -0.092 0.000 0.265 38 Q C 0.418 176.116 176.000 -0.502 0.000 1.080 38 Q CA 0.529 56.093 55.803 -0.398 0.000 0.906 38 Q CB 0.354 29.081 28.738 -0.017 0.000 1.227 38 Q HN 0.578 nan 8.270 nan 0.000 0.409 39 E N 1.315 120.989 120.200 -0.876 0.000 2.407 39 E HA 0.368 4.663 4.350 -0.092 0.000 0.279 39 E C -1.493 174.805 176.600 -0.503 0.000 1.012 39 E CA -1.048 55.060 56.400 -0.487 0.000 0.800 39 E CB 0.864 30.424 29.700 -0.234 0.000 1.276 39 E HN 0.271 nan 8.360 nan 0.000 0.452 40 L N 2.474 123.631 121.223 -0.110 0.000 2.313 40 L HA 0.197 4.481 4.340 -0.092 0.000 0.282 40 L C -0.448 176.429 176.870 0.011 0.000 1.092 40 L CA -0.142 54.725 54.840 0.045 0.000 0.831 40 L CB 0.761 42.890 42.059 0.117 0.000 1.159 40 L HN 0.811 nan 8.230 nan 0.000 0.442 41 L N 4.571 125.806 121.223 0.021 0.000 2.189 41 L HA 0.294 4.578 4.340 -0.092 0.000 0.199 41 L C 0.476 177.386 176.870 0.066 0.000 1.074 41 L CA 0.940 55.793 54.840 0.022 0.000 0.783 41 L CB -0.021 42.035 42.059 -0.005 0.000 0.955 41 L HN 0.774 nan 8.230 nan 0.000 0.460 42 c N -3.260 115.399 118.600 0.098 0.000 3.272 42 c HA 0.691 5.205 4.570 -0.092 0.000 0.363 42 c C 0.330 174.530 174.090 0.184 0.000 1.514 42 c CA -0.809 55.588 56.329 0.114 0.000 1.185 42 c CB 0.900 43.434 42.510 0.040 0.000 1.716 42 c HN 0.409 nan 8.230 nan 0.000 0.440 43 G N -0.290 108.615 108.800 0.175 0.000 2.601 43 G HA2 0.938 4.842 3.960 -0.092 0.000 0.317 43 G HA3 0.938 4.842 3.960 -0.092 0.000 0.317 43 G C -0.814 174.179 174.900 0.155 0.000 1.246 43 G CA 0.328 45.562 45.100 0.222 0.000 1.012 43 G HN 1.700 nan 8.290 nan 0.000 0.494 44 A N -1.004 121.919 122.820 0.172 0.000 2.438 44 A HA 0.853 5.118 4.320 -0.092 0.000 0.301 44 A C -0.492 177.198 177.584 0.176 0.000 1.101 44 A CA 0.214 52.337 52.037 0.143 0.000 0.621 44 A CB 0.903 19.985 19.000 0.136 0.000 1.350 44 A HN 2.186 nan 8.150 nan 0.000 0.496 45 S N -0.837 114.964 115.700 0.169 0.000 2.564 45 S HA 0.706 5.120 4.470 -0.092 0.000 0.274 45 S C -1.364 173.352 174.600 0.193 0.000 1.124 45 S CA -0.565 57.762 58.200 0.212 0.000 0.869 45 S CB 1.443 64.745 63.200 0.170 0.000 1.105 45 S HN 1.890 nan 8.310 nan 0.000 0.472 46 L N 2.942 124.303 121.223 0.230 0.000 2.264 46 L HA 0.572 4.856 4.340 -0.092 0.000 0.289 46 L C 0.566 177.518 176.870 0.138 0.000 1.044 46 L CA -0.485 54.473 54.840 0.197 0.000 0.807 46 L CB 0.642 42.825 42.059 0.207 0.000 1.192 46 L HN 0.873 nan 8.230 nan 0.000 0.425 47 I N 0.954 121.606 120.570 0.137 0.000 4.070 47 I HA 0.377 4.491 4.170 -0.092 0.000 0.328 47 I C 0.374 176.553 176.117 0.102 0.000 1.298 47 I CA 0.292 61.636 61.300 0.074 0.000 1.173 47 I CB 0.064 38.092 38.000 0.047 0.000 1.051 47 I HN 0.604 nan 8.210 nan 0.000 0.409 48 S N 0.519 116.341 115.700 0.204 0.000 2.703 48 S HA 0.184 4.599 4.470 -0.092 0.000 0.273 48 S C 0.039 174.859 174.600 0.367 0.000 1.178 48 S CA -0.014 58.350 58.200 0.273 0.000 0.838 48 S CB 0.960 64.344 63.200 0.306 0.000 1.178 48 S HN 0.274 nan 8.310 nan 0.000 0.494 49 D N 0.134 120.767 120.400 0.387 0.000 2.310 49 D HA -0.040 4.545 4.640 -0.092 0.000 0.212 49 D C 1.095 177.467 176.300 0.120 0.000 0.965 49 D CA 0.682 54.832 54.000 0.251 0.000 0.879 49 D CB -0.196 40.575 40.800 -0.047 0.000 0.921 49 D HN 0.562 nan 8.370 nan 0.000 0.510 50 R N -1.812 118.749 120.500 0.102 0.000 2.531 50 R HA 0.206 4.490 4.340 -0.092 0.000 0.316 50 R C -0.576 175.571 176.300 -0.254 0.000 0.955 50 R CA -0.338 55.693 56.100 -0.115 0.000 1.120 50 R CB 0.586 30.718 30.300 -0.280 0.000 1.361 50 R HN 0.061 nan 8.270 nan 0.000 0.534 51 W N 0.416 121.771 121.300 0.092 0.000 2.819 51 W HA 0.512 5.116 4.660 -0.092 0.000 0.337 51 W C -0.618 175.954 176.519 0.087 0.000 1.077 51 W CA -0.718 56.678 57.345 0.084 0.000 1.226 51 W CB 1.698 31.195 29.460 0.061 0.000 1.419 51 W HN -0.377 nan 8.180 nan 0.000 0.502 52 V N 4.225 124.341 119.914 0.337 0.000 2.588 52 V HA 0.448 4.513 4.120 -0.092 0.000 0.304 52 V C -0.966 175.263 176.094 0.225 0.000 1.042 52 V CA -1.048 61.392 62.300 0.232 0.000 0.877 52 V CB 1.626 33.552 31.823 0.171 0.000 0.996 52 V HN 0.364 nan 8.190 nan 0.000 0.425 53 L N 4.144 125.464 121.223 0.163 0.000 2.317 53 L HA 0.894 5.178 4.340 -0.092 0.000 0.281 53 L C -0.005 176.919 176.870 0.090 0.000 1.024 53 L CA 0.909 55.819 54.840 0.116 0.000 0.810 53 L CB 1.848 43.952 42.059 0.074 0.000 1.240 53 L HN 0.882 nan 8.230 nan 0.000 0.427 54 T N 2.733 117.323 114.554 0.060 0.000 2.671 54 T HA 0.812 5.106 4.350 -0.092 0.000 0.300 54 T C -1.414 173.268 174.700 -0.030 0.000 1.238 54 T CA -0.047 62.066 62.100 0.021 0.000 1.020 54 T CB 1.132 70.010 68.868 0.017 0.000 1.503 54 T HN 0.863 nan 8.240 nan 0.000 0.497 55 A N 0.614 123.371 122.820 -0.106 0.000 2.310 55 A HA 0.731 4.996 4.320 -0.092 0.000 0.299 55 A C 1.443 178.877 177.584 -0.249 0.000 1.147 55 A CA 0.214 52.149 52.037 -0.170 0.000 0.818 55 A CB 0.374 19.202 19.000 -0.287 0.000 1.096 55 A HN 1.227 nan 8.150 nan 0.000 0.495 56 A N 1.095 123.737 122.820 -0.297 0.000 2.019 56 A HA -0.139 4.126 4.320 -0.092 0.000 0.219 56 A C 1.738 179.120 177.584 -0.336 0.000 1.164 56 A CA 1.690 53.458 52.037 -0.449 0.000 0.644 56 A CB -0.971 17.441 19.000 -0.981 0.000 0.805 56 A HN 1.078 nan 8.150 nan 0.000 0.449 57 H N -2.116 116.852 119.070 -0.170 0.000 2.521 57 H HA -0.063 4.438 4.556 -0.092 0.000 0.286 57 H C 1.740 177.087 175.328 0.032 0.000 1.034 57 H CA 1.283 57.365 56.048 0.056 0.000 1.278 57 H CB -0.625 29.232 29.762 0.158 0.000 1.386 57 H HN 0.415 nan 8.280 nan 0.000 0.567 58 c N 1.223 119.647 118.600 -0.294 0.000 2.446 58 c HA 0.175 4.690 4.570 -0.092 0.000 0.279 58 c C 1.505 175.560 174.090 -0.057 0.000 1.366 58 c CA -0.051 56.173 56.329 -0.175 0.000 1.763 58 c CB -0.662 41.724 42.510 -0.206 0.000 1.929 58 c HN 0.351 nan 8.230 nan 0.000 0.509 59 L N 0.114 121.303 121.223 -0.058 0.000 2.331 59 L HA 0.462 4.746 4.340 -0.092 0.000 0.268 59 L C 0.583 177.442 176.870 -0.018 0.000 1.015 59 L CA -0.180 54.639 54.840 -0.035 0.000 0.807 59 L CB 1.085 43.118 42.059 -0.044 0.000 1.293 59 L HN 0.102 nan 8.230 nan 0.000 0.451 60 T N -3.668 110.863 114.554 -0.038 0.000 2.936 60 T HA 0.286 4.581 4.350 -0.092 0.000 0.282 60 T C 0.710 175.385 174.700 -0.042 0.000 1.003 60 T CA -0.682 61.393 62.100 -0.042 0.000 1.005 60 T CB 1.711 70.555 68.868 -0.039 0.000 1.097 60 T HN 0.550 nan 8.240 nan 0.000 0.532 61 E N 0.849 121.019 120.200 -0.050 0.000 2.086 61 E HA -0.184 4.111 4.350 -0.092 0.000 0.200 61 E C 1.890 178.471 176.600 -0.033 0.000 1.012 61 E CA 1.625 57.998 56.400 -0.047 0.000 0.812 61 E CB -0.284 29.381 29.700 -0.059 0.000 0.743 61 E HN 0.557 nan 8.360 nan 0.000 0.453 62 N N 0.698 119.378 118.700 -0.033 0.000 2.512 62 N HA -0.094 4.591 4.740 -0.092 0.000 0.183 62 N C 0.406 175.901 175.510 -0.024 0.000 1.073 62 N CA 0.701 53.736 53.050 -0.026 0.000 0.911 62 N CB 0.064 38.535 38.487 -0.026 0.000 0.964 62 N HN 0.213 nan 8.380 nan 0.000 0.447 63 D N 0.110 120.493 120.400 -0.028 0.000 2.348 63 D HA 0.110 4.695 4.640 -0.092 0.000 0.211 63 D C 0.604 176.887 176.300 -0.029 0.000 0.998 63 D CA 0.334 54.314 54.000 -0.033 0.000 0.873 63 D CB 0.845 41.622 40.800 -0.039 0.000 0.925 63 D HN 0.226 nan 8.370 nan 0.000 0.524 64 L N 0.078 121.292 121.223 -0.014 0.000 2.303 64 L HA 0.535 4.820 4.340 -0.092 0.000 0.266 64 L C -0.803 176.087 176.870 0.034 0.000 1.011 64 L CA -1.017 53.827 54.840 0.007 0.000 0.818 64 L CB 1.915 43.979 42.059 0.008 0.000 1.326 64 L HN -0.265 nan 8.230 nan 0.000 0.435 65 L N 0.749 122.020 121.223 0.079 0.000 2.422 65 L HA 0.616 4.900 4.340 -0.092 0.000 0.264 65 L C -0.891 176.049 176.870 0.116 0.000 0.984 65 L CA -0.367 54.533 54.840 0.100 0.000 0.819 65 L CB 2.399 44.555 42.059 0.160 0.000 1.330 65 L HN 0.194 nan 8.230 nan 0.000 0.410 66 V N 4.238 124.201 119.914 0.082 0.000 2.384 66 V HA 0.554 4.619 4.120 -0.092 0.000 0.287 66 V C -0.273 175.858 176.094 0.062 0.000 1.020 66 V CA -0.621 61.730 62.300 0.084 0.000 0.850 66 V CB 1.627 33.495 31.823 0.075 0.000 0.987 66 V HN 0.611 nan 8.190 nan 0.000 0.436 67 R N 5.939 126.466 120.500 0.045 0.000 2.288 67 R HA 0.625 4.910 4.340 -0.092 0.000 0.326 67 R C -0.998 175.332 176.300 0.049 0.000 0.959 67 R CA -0.390 55.706 56.100 -0.006 0.000 0.834 67 R CB 1.513 31.729 30.300 -0.140 0.000 1.157 67 R HN 0.586 nan 8.270 nan 0.000 0.470 68 I N 0.837 121.451 120.570 0.074 0.000 2.460 68 I HA 0.373 4.488 4.170 -0.092 0.000 0.298 68 I C 1.085 177.264 176.117 0.105 0.000 0.989 68 I CA -0.370 61.002 61.300 0.119 0.000 1.173 68 I CB 1.927 40.010 38.000 0.138 0.000 1.338 68 I HN 0.892 nan 8.210 nan 0.000 0.456 69 G N 3.611 112.493 108.800 0.136 0.000 2.132 69 G HA2 -0.214 3.690 3.960 -0.092 0.000 0.234 69 G HA3 -0.214 3.690 3.960 -0.092 0.000 0.234 69 G C 0.045 174.991 174.900 0.075 0.000 0.989 69 G CA -0.387 44.789 45.100 0.125 0.000 0.676 69 G HN 0.607 nan 8.290 nan 0.000 0.522 70 K N -0.864 119.620 120.400 0.140 0.000 2.098 70 K HA 0.584 4.849 4.320 -0.092 0.000 0.257 70 K C 0.816 177.640 176.600 0.373 0.000 0.999 70 K CA -0.557 55.825 56.287 0.157 0.000 0.924 70 K CB 1.309 33.817 32.500 0.013 0.000 1.028 70 K HN 0.344 nan 8.250 nan 0.000 0.466 71 H N -0.444 118.729 119.070 0.171 0.000 1.955 71 H HA 0.060 4.549 4.556 -0.111 0.000 0.196 71 H C 0.075 175.586 175.328 0.305 0.000 0.891 71 H CA 0.008 56.187 56.048 0.218 0.000 1.001 71 H CB 0.983 30.775 29.762 0.050 0.000 1.195 71 H HN 0.535 nan 8.280 nan 0.000 0.384 72 S N 1.200 116.942 115.700 0.070 0.000 2.531 72 S HA 0.080 4.495 4.470 -0.092 0.000 0.279 72 S C 1.296 175.797 174.600 -0.166 0.000 1.305 72 S CA -0.327 57.851 58.200 -0.036 0.000 1.058 72 S CB 1.383 64.554 63.200 -0.048 0.000 0.899 72 S HN 0.508 nan 8.310 nan 0.000 0.493 73 R N 2.950 123.344 120.500 -0.177 0.000 2.070 73 R HA -0.078 4.207 4.340 -0.092 0.000 0.232 73 R C 1.877 177.984 176.300 -0.321 0.000 1.138 73 R CA 2.319 58.162 56.100 -0.428 0.000 0.936 73 R CB -0.967 29.270 30.300 -0.105 0.000 0.839 73 R HN 0.739 nan 8.270 nan 0.000 0.429 74 T N 0.593 115.054 114.554 -0.154 0.000 2.770 74 T HA -0.005 4.290 4.350 -0.092 0.000 0.263 74 T C 0.424 175.065 174.700 -0.098 0.000 1.039 74 T CA 0.777 62.821 62.100 -0.093 0.000 1.142 74 T CB -0.094 68.751 68.868 -0.039 0.000 0.868 74 T HN 0.134 nan 8.240 nan 0.000 0.435 75 R N 0.820 121.261 120.500 -0.097 0.000 2.590 75 R HA 0.328 4.613 4.340 -0.092 0.000 0.274 75 R C -0.192 176.056 176.300 -0.088 0.000 1.061 75 R CA -0.249 55.805 56.100 -0.076 0.000 1.081 75 R CB -0.098 30.158 30.300 -0.073 0.000 0.984 75 R HN 0.327 nan 8.270 nan 0.000 0.448 76 Y N 1.199 121.417 120.300 -0.136 0.000 2.486 76 Y HA 0.569 5.090 4.550 -0.048 0.000 0.356 76 Y C -0.272 175.560 175.900 -0.113 0.000 1.330 76 Y CA -0.892 57.119 58.100 -0.149 0.000 1.557 76 Y CB 0.984 39.369 38.460 -0.124 0.000 1.647 76 Y HN 0.463 nan 8.280 nan 0.000 0.585 77 R N 0.528 120.612 120.500 -0.694 0.000 2.629 77 R HA 0.237 4.522 4.340 -0.092 0.000 0.266 77 R C -0.626 175.519 176.300 -0.259 0.000 1.051 77 R CA -0.233 55.590 56.100 -0.460 0.000 0.895 77 R CB 1.322 31.523 30.300 -0.165 0.000 1.246 77 R HN 0.940 nan 8.270 nan 0.000 0.459 78 N N 0.150 118.755 118.700 -0.158 0.000 2.857 78 N HA -0.276 4.408 4.740 -0.092 0.000 0.242 78 N C 0.423 175.873 175.510 -0.100 0.000 0.983 78 N CA 1.399 54.396 53.050 -0.087 0.000 0.934 78 N CB -0.745 37.707 38.487 -0.058 0.000 1.115 78 N HN 0.492 nan 8.380 nan 0.000 0.593 79 I N 0.027 120.484 120.570 -0.188 0.000 3.534 79 I HA 0.017 4.131 4.170 -0.092 0.000 0.251 79 I C 0.932 176.964 176.117 -0.141 0.000 1.136 79 I CA -0.053 61.107 61.300 -0.234 0.000 1.475 79 I CB 0.096 37.830 38.000 -0.444 0.000 1.526 79 I HN 0.148 nan 8.210 nan 0.000 0.454 80 E N 2.803 122.894 120.200 -0.182 0.000 2.349 80 E HA 0.368 4.663 4.350 -0.092 0.000 0.262 80 E C -0.866 175.716 176.600 -0.030 0.000 1.088 80 E CA -0.513 55.829 56.400 -0.097 0.000 0.899 80 E CB 0.953 30.567 29.700 -0.143 0.000 1.044 80 E HN 0.122 nan 8.360 nan 0.000 0.420 81 K N 1.717 122.133 120.400 0.027 0.000 2.378 81 K HA 0.483 4.748 4.320 -0.092 0.000 0.252 81 K C -0.881 175.751 176.600 0.054 0.000 0.931 81 K CA -0.574 55.746 56.287 0.055 0.000 0.794 81 K CB 1.818 34.360 32.500 0.070 0.000 1.181 81 K HN 0.461 nan 8.250 nan 0.000 0.425 82 I N 1.745 122.351 120.570 0.059 0.000 2.406 82 I HA 0.302 4.417 4.170 -0.092 0.000 0.290 82 I C -0.495 175.643 176.117 0.035 0.000 0.999 82 I CA -0.498 60.827 61.300 0.041 0.000 1.124 82 I CB 2.025 40.048 38.000 0.038 0.000 1.289 82 I HN 0.513 nan 8.210 nan 0.000 0.441 83 S N 6.234 121.955 115.700 0.034 0.000 2.599 83 S HA 0.666 5.081 4.470 -0.092 0.000 0.294 83 S C -0.467 174.144 174.600 0.017 0.000 1.094 83 S CA -0.832 57.382 58.200 0.022 0.000 0.931 83 S CB 2.271 65.484 63.200 0.022 0.000 1.093 83 S HN 0.452 nan 8.310 nan 0.000 0.488 84 M N 1.864 121.464 119.600 0.001 0.000 2.478 84 M HA 0.491 4.915 4.480 -0.092 0.000 0.327 84 M C -1.049 175.238 176.300 -0.022 0.000 1.187 84 M CA -0.551 54.745 55.300 -0.006 0.000 1.022 84 M CB 0.825 33.418 32.600 -0.013 0.000 1.629 84 M HN 0.391 nan 8.290 nan 0.000 0.461 85 L N 1.044 122.252 121.223 -0.026 0.000 2.334 85 L HA 0.290 4.574 4.340 -0.092 0.000 0.277 85 L C 0.987 177.820 176.870 -0.062 0.000 1.075 85 L CA -0.080 54.733 54.840 -0.046 0.000 0.804 85 L CB 1.196 43.233 42.059 -0.037 0.000 1.174 85 L HN 0.834 nan 8.230 nan 0.000 0.438 86 E N 1.523 121.671 120.200 -0.086 0.000 2.175 86 E HA 0.116 4.411 4.350 -0.092 0.000 0.195 86 E C 0.006 176.547 176.600 -0.099 0.000 0.934 86 E CA 0.446 56.794 56.400 -0.085 0.000 0.870 86 E CB 0.784 30.425 29.700 -0.099 0.000 0.838 86 E HN 0.312 nan 8.360 nan 0.000 0.474 87 K N 0.569 120.890 120.400 -0.132 0.000 2.542 87 K HA 0.417 4.682 4.320 -0.092 0.000 0.259 87 K C -1.473 174.940 176.600 -0.311 0.000 0.932 87 K CA -0.590 55.553 56.287 -0.240 0.000 0.820 87 K CB 1.897 34.241 32.500 -0.259 0.000 1.345 87 K HN 0.074 nan 8.250 nan 0.000 0.432 88 I N 3.019 123.347 120.570 -0.404 0.000 2.404 88 I HA 0.356 4.471 4.170 -0.092 0.000 0.293 88 I C -1.004 174.834 176.117 -0.465 0.000 0.992 88 I CA -0.946 60.194 61.300 -0.267 0.000 1.149 88 I CB 1.172 39.097 38.000 -0.124 0.000 1.315 88 I HN 0.416 nan 8.210 nan 0.000 0.446 89 Y N 6.238 126.602 120.300 0.107 0.000 2.331 89 Y HA 0.497 4.991 4.550 -0.093 0.000 0.334 89 Y C -0.124 175.816 175.900 0.067 0.000 0.960 89 Y CA -0.876 57.281 58.100 0.095 0.000 1.130 89 Y CB 1.380 39.913 38.460 0.123 0.000 1.164 89 Y HN 0.213 nan 8.280 nan 0.000 0.458 90 I N 3.001 123.675 120.570 0.175 0.000 2.460 90 I HA 0.156 4.271 4.170 -0.092 0.000 0.298 90 I C 0.429 176.658 176.117 0.186 0.000 0.989 90 I CA -0.870 60.511 61.300 0.135 0.000 1.173 90 I CB 1.140 39.217 38.000 0.128 0.000 1.338 90 I HN 0.668 nan 8.210 nan 0.000 0.456 91 H N 7.366 126.500 119.070 0.106 0.000 3.001 91 H HA 0.045 4.545 4.556 -0.093 0.000 0.334 91 H C -1.771 173.665 175.328 0.181 0.000 1.034 91 H CA -0.677 55.448 56.048 0.129 0.000 1.420 91 H CB 1.325 31.158 29.762 0.118 0.000 1.405 91 H HN 0.291 nan 8.280 nan 0.000 0.593 92 P HA -0.076 nan 4.420 nan 0.000 0.216 92 P C 0.526 178.020 177.300 0.322 0.000 1.150 92 P CA 1.571 64.787 63.100 0.195 0.000 0.837 92 P CB 0.254 31.986 31.700 0.053 0.000 0.786 93 R N -1.942 118.890 120.500 0.553 0.000 2.586 93 R HA 0.136 4.421 4.340 -0.092 0.000 0.306 93 R C -0.024 176.384 176.300 0.180 0.000 1.079 93 R CA -0.558 55.718 56.100 0.294 0.000 1.083 93 R CB -0.416 30.022 30.300 0.230 0.000 1.306 93 R HN 0.194 nan 8.270 nan 0.000 0.567 94 Y N 2.088 122.479 120.300 0.151 0.000 2.650 94 Y HA 0.010 4.505 4.550 -0.091 0.000 0.331 94 Y C -0.100 175.844 175.900 0.072 0.000 1.165 94 Y CA -0.947 57.215 58.100 0.103 0.000 1.473 94 Y CB 0.111 38.700 38.460 0.216 0.000 1.224 94 Y HN -0.083 nan 8.280 nan 0.000 0.533 95 N N 8.565 127.129 118.700 -0.226 0.000 2.767 95 N HA 0.038 4.722 4.740 -0.092 0.000 0.238 95 N C -0.219 174.958 175.510 -0.556 0.000 1.083 95 N CA -0.635 52.157 53.050 -0.430 0.000 0.964 95 N CB -0.202 38.148 38.487 -0.229 0.000 1.252 95 N HN 0.792 nan 8.380 nan 0.000 0.512 96 W N 3.489 124.318 121.300 -0.786 0.000 2.979 96 W HA 0.174 4.779 4.660 -0.092 0.000 0.425 96 W C 0.864 177.249 176.519 -0.223 0.000 0.884 96 W CA -0.566 56.461 57.345 -0.530 0.000 2.044 96 W CB -0.785 28.381 29.460 -0.490 0.000 0.872 96 W HN 0.538 nan 8.180 nan 0.000 0.759 97 E N 3.151 123.228 120.200 -0.206 0.000 2.181 97 E HA -0.353 3.942 4.350 -0.092 0.000 0.225 97 E C 1.066 177.631 176.600 -0.059 0.000 1.073 97 E CA 2.952 59.285 56.400 -0.112 0.000 0.916 97 E CB -0.140 29.485 29.700 -0.126 0.000 0.793 97 E HN 0.441 nan 8.360 nan 0.000 0.472 98 N N -0.989 117.676 118.700 -0.059 0.000 2.184 98 N HA 0.073 4.758 4.740 -0.092 0.000 0.234 98 N C -0.000 175.523 175.510 0.021 0.000 1.282 98 N CA 0.106 53.145 53.050 -0.017 0.000 0.877 98 N CB 0.039 38.513 38.487 -0.022 0.000 1.184 98 N HN 0.292 nan 8.380 nan 0.000 0.510 99 L N 0.000 121.250 121.223 0.044 0.000 3.634 99 L HA -0.239 4.046 4.340 -0.092 0.000 0.423 99 L C -0.649 176.330 176.870 0.181 0.000 1.253 99 L CA 0.621 55.575 54.840 0.189 0.000 0.885 99 L CB -1.778 40.411 42.059 0.216 0.000 1.789 99 L HN 0.292 nan 8.230 nan 0.000 0.904 100 D N 1.140 121.592 120.400 0.087 0.000 2.350 100 D HA 0.337 4.922 4.640 -0.092 0.000 0.249 100 D C 0.917 177.277 176.300 0.099 0.000 1.119 100 D CA 0.142 54.173 54.000 0.051 0.000 0.886 100 D CB 0.526 41.317 40.800 -0.015 0.000 1.195 100 D HN 0.212 nan 8.370 nan 0.000 0.437 101 R N 1.654 122.172 120.500 0.029 0.000 3.332 101 R HA -0.205 4.080 4.340 -0.092 0.000 0.263 101 R C -0.812 175.541 176.300 0.089 0.000 1.053 101 R CA 0.485 56.546 56.100 -0.065 0.000 0.705 101 R CB -1.744 28.324 30.300 -0.387 0.000 1.166 101 R HN 0.460 nan 8.270 nan 0.000 0.427 102 D N 1.391 121.873 120.400 0.137 0.000 2.498 102 D HA 0.328 4.913 4.640 -0.092 0.000 0.229 102 D C -0.142 176.142 176.300 -0.025 0.000 1.188 102 D CA 0.223 54.266 54.000 0.073 0.000 1.028 102 D CB 0.137 41.060 40.800 0.205 0.000 1.087 102 D HN 0.389 nan 8.370 nan 0.000 0.510 103 I N 1.077 121.606 120.570 -0.069 0.000 2.913 103 I HA 0.709 4.824 4.170 -0.092 0.000 0.302 103 I C -1.875 174.237 176.117 -0.008 0.000 1.246 103 I CA -0.629 60.664 61.300 -0.012 0.000 1.010 103 I CB 1.833 39.865 38.000 0.053 0.000 1.259 103 I HN 0.287 nan 8.210 nan 0.000 0.434 104 A N 6.634 129.465 122.820 0.018 0.000 2.589 104 A HA 0.756 5.020 4.320 -0.092 0.000 0.296 104 A C -2.203 175.453 177.584 0.121 0.000 1.062 104 A CA -0.475 51.600 52.037 0.063 0.000 0.686 104 A CB 1.507 20.509 19.000 0.004 0.000 1.282 104 A HN 0.620 nan 8.150 nan 0.000 0.404 105 L N 1.567 122.924 121.223 0.223 0.000 2.346 105 L HA 0.724 5.008 4.340 -0.092 0.000 0.274 105 L C -0.462 176.669 176.870 0.436 0.000 1.007 105 L CA -0.349 54.697 54.840 0.344 0.000 0.818 105 L CB 1.976 44.247 42.059 0.354 0.000 1.284 105 L HN 0.784 nan 8.230 nan 0.000 0.424 106 M N 3.193 123.027 119.600 0.389 0.000 2.259 106 M HA 0.389 4.813 4.480 -0.092 0.000 0.304 106 M C -0.849 175.518 176.300 0.112 0.000 1.019 106 M CA -0.789 54.640 55.300 0.215 0.000 0.922 106 M CB 2.136 34.803 32.600 0.112 0.000 1.600 106 M HN 0.184 nan 8.290 nan 0.000 0.433 107 K N 3.859 124.188 120.400 -0.120 0.000 2.276 107 K HA 0.505 4.769 4.320 -0.092 0.000 0.285 107 K C -1.248 175.168 176.600 -0.306 0.000 1.062 107 K CA -0.081 55.866 56.287 -0.567 0.000 0.918 107 K CB 0.461 32.644 32.500 -0.529 0.000 1.055 107 K HN 0.714 nan 8.250 nan 0.000 0.477 108 L N 5.119 126.166 121.223 -0.293 0.000 2.397 108 L HA 0.182 4.467 4.340 -0.092 0.000 0.271 108 L C 1.554 178.333 176.870 -0.152 0.000 1.148 108 L CA -0.220 54.530 54.840 -0.150 0.000 0.825 108 L CB 0.813 42.818 42.059 -0.091 0.000 1.117 108 L HN 0.799 nan 8.230 nan 0.000 0.456 109 K N 1.779 122.122 120.400 -0.096 0.000 2.152 109 K HA -0.065 4.200 4.320 -0.092 0.000 0.206 109 K C -0.104 176.453 176.600 -0.072 0.000 1.048 109 K CA 1.439 57.678 56.287 -0.080 0.000 0.933 109 K CB 0.266 32.735 32.500 -0.053 0.000 0.721 109 K HN 0.488 nan 8.250 nan 0.000 0.447 110 K N 0.372 120.734 120.400 -0.064 0.000 2.501 110 K HA 0.305 4.569 4.320 -0.092 0.000 0.252 110 K C -2.781 173.785 176.600 -0.055 0.000 0.934 110 K CA -2.123 54.132 56.287 -0.054 0.000 0.797 110 K CB 2.164 34.642 32.500 -0.037 0.000 1.270 110 K HN -0.223 nan 8.250 nan 0.000 0.431 111 P HA -0.030 nan 4.420 nan 0.000 0.267 111 P C -0.847 176.418 177.300 -0.058 0.000 1.200 111 P CA -0.379 62.683 63.100 -0.064 0.000 0.772 111 P CB 0.601 32.253 31.700 -0.080 0.000 0.855 112 V N 2.541 122.433 119.914 -0.037 0.000 2.532 112 V HA 0.618 4.682 4.120 -0.092 0.000 0.295 112 V C -0.169 175.852 176.094 -0.121 0.000 1.041 112 V CA -0.652 61.645 62.300 -0.005 0.000 0.926 112 V CB 1.234 33.122 31.823 0.108 0.000 0.992 112 V HN 0.661 nan 8.190 nan 0.000 0.457 113 A N 6.110 128.884 122.820 -0.077 0.000 2.328 113 A HA 0.710 4.975 4.320 -0.092 0.000 0.284 113 A C -0.524 177.109 177.584 0.082 0.000 1.160 113 A CA -0.354 51.596 52.037 -0.145 0.000 0.818 113 A CB 0.105 19.068 19.000 -0.061 0.000 1.087 113 A HN 0.627 nan 8.150 nan 0.000 0.504 114 F N 1.504 121.487 119.950 0.054 0.000 2.406 114 F HA 0.557 5.026 4.527 -0.096 0.000 0.327 114 F C 1.303 177.148 175.800 0.075 0.000 1.153 114 F CA -0.135 57.912 58.000 0.078 0.000 1.218 114 F CB 0.918 39.968 39.000 0.083 0.000 1.215 114 F HN 0.788 nan 8.300 nan 0.000 0.570 115 S N -0.693 115.181 115.700 0.291 0.000 2.800 115 S HA 0.310 4.724 4.470 -0.092 0.000 0.293 115 S C 0.054 174.650 174.600 -0.008 0.000 1.209 115 S CA -0.716 57.558 58.200 0.124 0.000 0.884 115 S CB 1.115 64.400 63.200 0.141 0.000 1.244 115 S HN 0.371 nan 8.310 nan 0.000 0.540 116 D N 0.043 120.291 120.400 -0.254 0.000 2.264 116 D HA 0.044 4.629 4.640 -0.092 0.000 0.208 116 D C 0.818 176.791 176.300 -0.545 0.000 0.966 116 D CA 1.442 55.146 54.000 -0.492 0.000 0.864 116 D CB -0.246 40.086 40.800 -0.779 0.000 0.933 116 D HN 0.589 nan 8.370 nan 0.000 0.499 117 Y N -0.376 119.926 120.300 0.002 0.000 2.449 117 Y HA 0.349 4.866 4.550 -0.055 0.000 0.254 117 Y C 0.810 176.717 175.900 0.012 0.000 1.140 117 Y CA -0.159 57.930 58.100 -0.018 0.000 1.272 117 Y CB 0.680 39.132 38.460 -0.012 0.000 1.114 117 Y HN -0.202 nan 8.280 nan 0.000 0.525 118 I N 0.326 121.001 120.570 0.174 0.000 2.468 118 I HA 0.364 4.479 4.170 -0.092 0.000 0.285 118 I C -1.300 174.895 176.117 0.130 0.000 1.039 118 I CA -0.586 60.822 61.300 0.180 0.000 1.074 118 I CB 1.712 39.867 38.000 0.257 0.000 1.228 118 I HN 0.025 nan 8.210 nan 0.000 0.436 119 H N 7.109 126.111 119.070 -0.112 0.000 3.129 119 H HA 0.350 4.849 4.556 -0.094 0.000 0.342 119 H C -2.918 172.333 175.328 -0.128 0.000 1.092 119 H CA -0.918 54.932 56.048 -0.330 0.000 1.310 119 H CB 2.963 32.642 29.762 -0.137 0.000 1.932 119 H HN 0.236 nan 8.280 nan 0.000 0.507 120 P HA 0.057 nan 4.420 nan 0.000 0.271 120 P C -0.498 176.789 177.300 -0.023 0.000 1.218 120 P CA -0.170 62.809 63.100 -0.201 0.000 0.780 120 P CB 1.836 33.346 31.700 -0.316 0.000 0.901 121 V N 3.166 123.009 119.914 -0.118 0.000 2.973 121 V HA 0.262 4.327 4.120 -0.092 0.000 0.314 121 V C -0.083 175.833 176.094 -0.297 0.000 1.066 121 V CA -0.473 61.532 62.300 -0.491 0.000 1.021 121 V CB 1.416 32.578 31.823 -1.102 0.000 1.076 121 V HN 0.711 nan 8.190 nan 0.000 0.462 122 C N 4.980 124.102 119.300 -0.297 0.000 2.466 122 C HA 0.512 4.917 4.460 -0.092 0.000 0.379 122 C C 0.152 175.042 174.990 -0.166 0.000 1.251 122 C CA -0.851 58.062 59.018 -0.175 0.000 2.263 122 C CB 0.094 27.756 27.740 -0.130 0.000 2.511 122 C HN 0.718 nan 8.230 nan 0.000 0.573 123 L N 4.794 125.948 121.223 -0.115 0.000 2.307 123 L HA 0.417 4.701 4.340 -0.092 0.000 0.282 123 L C -1.474 175.348 176.870 -0.080 0.000 1.051 123 L CA -1.089 53.692 54.840 -0.098 0.000 0.804 123 L CB 0.933 42.942 42.059 -0.084 0.000 1.197 123 L HN 0.585 nan 8.230 nan 0.000 0.431 124 P HA 0.142 nan 4.420 nan 0.000 0.272 124 P C -1.506 175.768 177.300 -0.043 0.000 1.223 124 P CA -0.430 62.638 63.100 -0.053 0.000 0.784 124 P CB 0.979 32.651 31.700 -0.046 0.000 0.923 125 D N -0.626 119.753 120.400 -0.035 0.000 2.384 125 D HA 0.279 4.864 4.640 -0.092 0.000 0.250 125 D C 1.295 177.581 176.300 -0.024 0.000 1.029 125 D CA -0.994 52.989 54.000 -0.029 0.000 0.990 125 D CB 1.255 42.040 40.800 -0.025 0.000 1.175 125 D HN 0.199 nan 8.370 nan 0.000 0.532 126 R N -0.440 120.048 120.500 -0.021 0.000 2.117 126 R HA -0.205 4.080 4.340 -0.092 0.000 0.243 126 R C 1.096 177.387 176.300 -0.015 0.000 1.143 126 R CA 1.643 57.732 56.100 -0.018 0.000 0.968 126 R CB -0.019 30.271 30.300 -0.016 0.000 0.863 126 R HN 0.542 nan 8.270 nan 0.000 0.444 127 E N -0.626 119.567 120.200 -0.013 0.000 2.158 127 E HA -0.018 4.277 4.350 -0.092 0.000 0.191 127 E C 0.291 176.888 176.600 -0.004 0.000 0.982 127 E CA 0.800 57.196 56.400 -0.008 0.000 0.823 127 E CB 0.038 29.734 29.700 -0.006 0.000 0.766 127 E HN 0.094 nan 8.360 nan 0.000 0.468 128 T N 1.530 116.080 114.554 -0.008 0.000 2.769 128 T HA 0.227 4.522 4.350 -0.092 0.000 0.293 128 T C 0.899 175.599 174.700 -0.001 0.000 0.931 128 T CA 0.270 62.369 62.100 -0.003 0.000 1.139 128 T CB 0.242 69.102 68.868 -0.013 0.000 0.881 128 T HN 0.199 nan 8.240 nan 0.000 0.532 129 L N 1.604 122.870 121.223 0.072 0.000 2.346 129 L HA -0.149 4.136 4.340 -0.092 0.000 0.468 129 L C 0.740 177.631 176.870 0.035 0.000 0.714 129 L CA 0.450 55.381 54.840 0.152 0.000 3.079 129 L CB -1.000 41.139 42.059 0.133 0.000 0.758 129 L HN 0.519 nan 8.230 nan 0.000 0.731 130 L N 2.741 123.939 121.223 -0.042 0.000 2.382 130 L HA 0.131 4.415 4.340 -0.092 0.000 0.259 130 L C 0.254 177.015 176.870 -0.182 0.000 1.291 130 L CA 0.772 55.567 54.840 -0.075 0.000 1.176 130 L CB -0.043 41.988 42.059 -0.047 0.000 1.373 130 L HN 0.225 nan 8.230 nan 0.000 0.426 131 Q N 1.524 121.113 119.800 -0.352 0.000 2.372 131 Q HA 0.525 4.810 4.340 -0.092 0.000 0.273 131 Q C -0.344 175.435 176.000 -0.368 0.000 1.078 131 Q CA -0.888 54.620 55.803 -0.491 0.000 0.806 131 Q CB 2.613 30.812 28.738 -0.898 0.000 1.332 131 Q HN 0.543 nan 8.270 nan 0.000 0.435 132 A N 0.774 123.473 122.820 -0.202 0.000 2.567 132 A HA 0.394 4.659 4.320 -0.092 0.000 0.240 132 A C 1.204 178.780 177.584 -0.014 0.000 1.053 132 A CA 1.362 53.353 52.037 -0.078 0.000 0.755 132 A CB -0.689 18.279 19.000 -0.054 0.000 0.978 132 A HN 1.068 nan 8.150 nan 0.000 0.507 133 G N 1.075 109.916 108.800 0.068 0.000 2.308 133 G HA2 -0.227 3.678 3.960 -0.092 0.000 0.221 133 G HA3 -0.227 3.678 3.960 -0.092 0.000 0.221 133 G C 0.147 175.202 174.900 0.258 0.000 1.032 133 G CA 0.241 45.429 45.100 0.146 0.000 0.623 133 G HN 0.795 nan 8.290 nan 0.000 0.506 134 Y N 2.311 122.612 120.300 0.001 0.000 2.511 134 Y HA 0.503 4.997 4.550 -0.093 0.000 0.332 134 Y C 1.237 177.139 175.900 0.002 0.000 1.177 134 Y CA -0.408 57.692 58.100 0.001 0.000 1.422 134 Y CB 0.507 38.966 38.460 -0.001 0.000 1.271 134 Y HN 0.179 nan 8.280 nan 0.000 0.550 135 K N 1.741 122.212 120.400 0.118 0.000 2.130 135 K HA 0.675 4.939 4.320 -0.092 0.000 0.268 135 K C 0.310 176.947 176.600 0.062 0.000 0.983 135 K CA -0.583 55.745 56.287 0.069 0.000 0.893 135 K CB 1.490 34.008 32.500 0.030 0.000 1.066 135 K HN 0.848 nan 8.250 nan 0.000 0.450 136 G N 0.983 109.816 108.800 0.055 0.000 2.816 136 G HA2 0.564 4.468 3.960 -0.092 0.000 0.288 136 G HA3 0.564 4.468 3.960 -0.092 0.000 0.288 136 G C -1.427 173.498 174.900 0.043 0.000 1.334 136 G CA -0.650 44.479 45.100 0.048 0.000 0.978 136 G HN 0.518 nan 8.290 nan 0.000 0.493 137 R N -0.577 119.952 120.500 0.049 0.000 2.628 137 R HA 0.644 4.929 4.340 -0.092 0.000 0.288 137 R C -1.560 174.772 176.300 0.055 0.000 0.980 137 R CA -0.451 55.680 56.100 0.051 0.000 0.891 137 R CB 2.198 32.538 30.300 0.067 0.000 1.188 137 R HN 0.366 nan 8.270 nan 0.000 0.450 138 V N 2.363 122.299 119.914 0.036 0.000 2.715 138 V HA 0.604 4.668 4.120 -0.092 0.000 0.310 138 V C -0.316 175.776 176.094 -0.003 0.000 1.054 138 V CA -0.725 61.592 62.300 0.028 0.000 0.928 138 V CB 1.973 33.809 31.823 0.022 0.000 1.007 138 V HN 1.001 nan 8.190 nan 0.000 0.437 139 T N -0.137 114.401 114.554 -0.028 0.000 2.909 139 T HA 0.938 5.233 4.350 -0.092 0.000 0.299 139 T C -0.261 174.325 174.700 -0.189 0.000 1.073 139 T CA -0.346 61.680 62.100 -0.123 0.000 0.999 139 T CB 2.047 70.825 68.868 -0.150 0.000 1.098 139 T HN 1.497 nan 8.240 nan 0.000 0.477 140 G N -0.049 108.564 108.800 -0.313 0.000 2.387 140 G HA2 0.435 4.339 3.960 -0.092 0.000 0.294 140 G HA3 0.435 4.339 3.960 -0.092 0.000 0.294 140 G C -1.169 173.534 174.900 -0.329 0.000 1.509 140 G CA -0.857 44.057 45.100 -0.310 0.000 0.806 140 G HN 0.671 nan 8.290 nan 0.000 0.546 141 W N 1.178 122.492 121.300 0.023 0.000 3.102 141 W HA 0.373 4.981 4.660 -0.087 0.000 0.401 141 W C 1.032 177.564 176.519 0.023 0.000 1.070 141 W CA -0.147 57.205 57.345 0.011 0.000 1.921 141 W CB 0.818 30.287 29.460 0.014 0.000 1.118 141 W HN 0.790 nan 8.180 nan 0.000 0.647 142 G N 1.288 110.200 108.800 0.187 0.000 2.588 142 G HA2 0.026 3.931 3.960 -0.092 0.000 0.278 142 G HA3 0.026 3.931 3.960 -0.092 0.000 0.278 142 G C 0.215 175.173 174.900 0.097 0.000 1.307 142 G CA -0.552 44.630 45.100 0.137 0.000 1.016 142 G HN -0.120 nan 8.290 nan 0.000 0.503 143 N N -0.476 118.271 118.700 0.078 0.000 2.293 143 N HA -0.030 4.655 4.740 -0.092 0.000 0.253 143 N C 1.245 176.782 175.510 0.045 0.000 1.248 143 N CA 0.070 53.154 53.050 0.058 0.000 0.845 143 N CB 0.998 39.515 38.487 0.049 0.000 1.073 143 N HN 0.332 nan 8.380 nan 0.000 0.464 144 L N 0.664 121.910 121.223 0.038 0.000 2.509 144 L HA 0.118 4.403 4.340 -0.092 0.000 0.222 144 L C 0.425 177.309 176.870 0.024 0.000 1.123 144 L CA 0.750 55.607 54.840 0.029 0.000 0.856 144 L CB 0.002 42.077 42.059 0.027 0.000 0.985 144 L HN 0.300 nan 8.230 nan 0.000 0.456 145 K N -0.703 119.712 120.400 0.026 0.000 2.532 145 K HA 0.165 4.430 4.320 -0.092 0.000 0.265 145 K C 0.150 176.764 176.600 0.023 0.000 0.948 145 K CA -0.411 55.889 56.287 0.022 0.000 0.842 145 K CB 2.405 34.916 32.500 0.019 0.000 1.392 145 K HN -0.234 nan 8.250 nan 0.000 0.436 146 E N 1.075 121.288 120.200 0.021 0.000 2.046 146 E HA -0.080 4.215 4.350 -0.092 0.000 0.190 146 E C 0.309 176.920 176.600 0.019 0.000 0.982 146 E CA 1.259 57.671 56.400 0.021 0.000 0.800 146 E CB 0.214 29.924 29.700 0.018 0.000 0.756 146 E HN 0.717 nan 8.360 nan 0.000 0.449 147 T N 0.000 114.564 114.554 0.017 0.000 3.816 147 T HA 0.000 4.295 4.350 -0.092 0.000 0.228 147 T CA 0.000 62.109 62.100 0.015 0.000 1.349 147 T CB 0.000 68.876 68.868 0.013 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658