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 1s4i_1_B DATA FIRST_RESID 40 DATA SEQUENCE AFGHHVQLVN REGKAVGFIE IKESDDEGLD IHISANSLRP GASLGFHIYE DATA SEQUENCE KGScVRPDFE SAGGPFNPLN KEHGFNNPMG HHAGDLPNLE VGADGKVDVI DATA SEQUENCE MNAPDTSLKK GSKLNILDED GSAFIIHEQA DDYLTNPSGN SGARIVcGAL DATA SEQUENCE LG 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.590 177.584 0.010 0.000 1.274 40 A CA 0.000 52.061 52.037 0.040 0.000 0.836 40 A CB 0.000 19.073 19.000 0.122 0.000 0.831 41 F N -0.099 119.899 119.950 0.079 0.000 2.482 41 F HA 0.676 5.023 4.527 -0.300 0.000 0.331 41 F C 0.891 176.761 175.800 0.117 0.000 1.115 41 F CA 0.986 59.055 58.000 0.116 0.000 0.955 41 F CB 2.468 41.553 39.000 0.142 0.000 1.136 41 F HN 1.053 nan 8.300 nan 0.000 0.452 42 G N 0.169 109.141 108.800 0.287 0.000 2.947 42 G HA2 0.392 4.179 3.960 -0.289 0.000 0.293 42 G HA3 0.392 4.179 3.960 -0.289 0.000 0.293 42 G C -1.136 173.922 174.900 0.264 0.000 1.243 42 G CA -0.771 44.439 45.100 0.184 0.000 0.802 42 G HN 0.656 nan 8.290 nan 0.000 0.560 43 H N -0.996 118.146 119.070 0.119 0.000 2.692 43 H HA -0.184 4.200 4.556 -0.286 0.000 0.316 43 H C 0.420 175.833 175.328 0.142 0.000 1.176 43 H CA 0.921 57.037 56.048 0.114 0.000 1.142 43 H CB -1.821 27.999 29.762 0.096 0.000 1.475 43 H HN 0.754 nan 8.280 nan 0.000 0.423 44 H N 0.032 119.168 119.070 0.110 0.000 3.167 44 H HA 0.237 4.626 4.556 -0.278 0.000 0.306 44 H C 0.110 175.498 175.328 0.102 0.000 0.965 44 H CA 0.786 56.884 56.048 0.084 0.000 1.408 44 H CB 0.470 30.218 29.762 -0.022 0.000 1.406 44 H HN 0.288 nan 8.280 nan 0.000 0.576 45 V N 5.624 125.500 119.914 -0.063 0.000 2.540 45 V HA 0.313 4.260 4.120 -0.289 0.000 0.302 45 V C -0.692 175.392 176.094 -0.017 0.000 1.035 45 V CA -0.930 61.391 62.300 0.036 0.000 0.873 45 V CB 1.919 33.796 31.823 0.090 0.000 0.992 45 V HN 0.794 nan 8.190 nan 0.000 0.428 46 Q N 4.762 124.625 119.800 0.105 0.000 2.267 46 Q HA 0.481 4.647 4.340 -0.289 0.000 0.255 46 Q C -0.901 175.133 176.000 0.055 0.000 0.923 46 Q CA -0.276 55.593 55.803 0.110 0.000 0.925 46 Q CB 1.803 30.627 28.738 0.143 0.000 1.195 46 Q HN 0.778 nan 8.270 nan 0.000 0.417 47 L N 3.307 124.549 121.223 0.031 0.000 2.292 47 L HA 0.467 4.633 4.340 -0.289 0.000 0.284 47 L C 0.101 176.977 176.870 0.010 0.000 1.065 47 L CA -0.839 53.996 54.840 -0.008 0.000 0.806 47 L CB 1.220 43.252 42.059 -0.044 0.000 1.175 47 L HN 0.340 nan 8.230 nan 0.000 0.431 48 V N -0.053 119.859 119.914 -0.004 0.000 2.769 48 V HA 0.624 4.570 4.120 -0.289 0.000 0.312 48 V C -0.480 175.677 176.094 0.105 0.000 1.061 48 V CA -0.859 61.477 62.300 0.061 0.000 0.931 48 V CB 1.796 33.685 31.823 0.110 0.000 1.010 48 V HN 0.862 nan 8.190 nan 0.000 0.433 49 N N 3.269 122.061 118.700 0.154 0.000 2.491 49 N HA 0.415 4.982 4.740 -0.289 0.000 0.279 49 N C 0.775 176.454 175.510 0.282 0.000 1.236 49 N CA -0.794 52.381 53.050 0.209 0.000 0.982 49 N CB 0.502 39.049 38.487 0.100 0.000 1.194 49 N HN 0.681 nan 8.380 nan 0.000 0.582 50 R N -0.863 119.745 120.500 0.179 0.000 2.200 50 R HA -0.156 4.011 4.340 -0.289 0.000 0.234 50 R C 0.628 176.892 176.300 -0.060 0.000 1.127 50 R CA 1.513 57.585 56.100 -0.048 0.000 0.989 50 R CB -0.373 29.882 30.300 -0.076 0.000 0.869 50 R HN 0.828 nan 8.270 nan 0.000 0.459 51 E N 0.517 120.723 120.200 0.009 0.000 2.451 51 E HA 0.075 4.251 4.350 -0.289 0.000 0.194 51 E C 0.640 177.255 176.600 0.025 0.000 1.027 51 E CA 0.310 56.711 56.400 0.001 0.000 0.914 51 E CB 0.216 29.917 29.700 0.002 0.000 1.054 51 E HN 0.319 nan 8.360 nan 0.000 0.461 52 G N 2.136 110.971 108.800 0.059 0.000 2.244 52 G HA2 -0.410 3.377 3.960 -0.289 0.000 0.274 52 G HA3 -0.410 3.377 3.960 -0.289 0.000 0.274 52 G C 0.239 175.179 174.900 0.067 0.000 1.002 52 G CA 0.955 46.104 45.100 0.082 0.000 0.740 52 G HN 0.399 nan 8.290 nan 0.000 0.516 53 K N 0.670 121.104 120.400 0.058 0.000 2.350 53 K HA 0.575 4.721 4.320 -0.289 0.000 0.279 53 K C 0.965 177.595 176.600 0.051 0.000 1.027 53 K CA -0.019 56.296 56.287 0.046 0.000 0.969 53 K CB 0.372 32.893 32.500 0.034 0.000 0.954 53 K HN 0.473 nan 8.250 nan 0.000 0.474 54 A N 3.297 126.146 122.820 0.047 0.000 2.522 54 A HA 0.161 4.308 4.320 -0.289 0.000 0.256 54 A C 0.432 178.040 177.584 0.040 0.000 1.086 54 A CA -0.180 51.887 52.037 0.050 0.000 0.763 54 A CB -0.160 18.873 19.000 0.054 0.000 1.024 54 A HN 0.704 nan 8.150 nan 0.000 0.502 55 V N 0.474 120.407 119.914 0.031 0.000 3.070 55 V HA 0.677 4.623 4.120 -0.289 0.000 0.355 55 V C 0.490 176.575 176.094 -0.016 0.000 1.400 55 V CA 0.461 62.766 62.300 0.008 0.000 1.170 55 V CB -0.904 30.917 31.823 -0.003 0.000 1.169 55 V HN 2.341 nan 8.190 nan 0.000 0.554 56 G N 1.158 109.971 108.800 0.021 0.000 2.250 56 G HA2 0.323 4.109 3.960 -0.289 0.000 0.252 56 G HA3 0.323 4.109 3.960 -0.289 0.000 0.252 56 G C -1.025 173.913 174.900 0.063 0.000 1.325 56 G CA 0.038 45.149 45.100 0.018 0.000 1.091 56 G HN 1.682 nan 8.290 nan 0.000 0.476 57 F N -1.707 118.124 119.950 -0.199 0.000 2.741 57 F HA 0.891 5.248 4.527 -0.284 0.000 0.313 57 F C -1.145 174.426 175.800 -0.382 0.000 1.153 57 F CA -1.498 56.306 58.000 -0.327 0.000 0.931 57 F CB 1.243 39.953 39.000 -0.484 0.000 1.335 57 F HN 0.639 nan 8.300 nan 0.000 0.460 58 I N 1.024 121.478 120.570 -0.193 0.000 2.730 58 I HA 0.463 4.459 4.170 -0.289 0.000 0.298 58 I C -1.036 175.060 176.117 -0.035 0.000 1.089 58 I CA -0.546 60.589 61.300 -0.275 0.000 1.041 58 I CB 2.458 40.221 38.000 -0.396 0.000 1.235 58 I HN 0.739 nan 8.210 nan 0.000 0.423 59 E N 4.885 125.138 120.200 0.089 0.000 2.433 59 E HA 0.679 4.855 4.350 -0.289 0.000 0.273 59 E C -1.518 175.306 176.600 0.374 0.000 0.950 59 E CA -0.844 55.712 56.400 0.260 0.000 0.796 59 E CB 3.471 33.422 29.700 0.418 0.000 1.330 59 E HN 0.306 nan 8.360 nan 0.000 0.455 60 I N 1.236 122.033 120.570 0.377 0.000 2.619 60 I HA 0.307 4.303 4.170 -0.289 0.000 0.292 60 I C -0.782 175.337 176.117 0.005 0.000 1.100 60 I CA -0.611 60.811 61.300 0.202 0.000 1.043 60 I CB 2.041 40.099 38.000 0.097 0.000 1.239 60 I HN 0.111 nan 8.210 nan 0.000 0.420 61 K N 5.614 125.801 120.400 -0.355 0.000 2.324 61 K HA 0.436 4.583 4.320 -0.289 0.000 0.253 61 K C -0.895 175.541 176.600 -0.272 0.000 0.932 61 K CA -0.567 55.389 56.287 -0.552 0.000 0.799 61 K CB 1.664 33.355 32.500 -1.349 0.000 1.154 61 K HN 0.588 nan 8.250 nan 0.000 0.425 62 E N 2.078 122.179 120.200 -0.164 0.000 2.166 62 E HA 0.030 4.206 4.350 -0.289 0.000 0.279 62 E C -0.279 176.260 176.600 -0.101 0.000 1.095 62 E CA -0.141 56.203 56.400 -0.094 0.000 0.888 62 E CB 0.815 30.485 29.700 -0.050 0.000 1.041 62 E HN 0.546 nan 8.360 nan 0.000 0.414 63 S N 2.594 118.246 115.700 -0.080 0.000 2.616 63 S HA 0.289 4.586 4.470 -0.289 0.000 0.277 63 S C -0.232 174.342 174.600 -0.043 0.000 1.234 63 S CA -0.998 57.157 58.200 -0.074 0.000 1.028 63 S CB 1.370 64.538 63.200 -0.053 0.000 0.988 63 S HN 0.258 nan 8.310 nan 0.000 0.522 64 D N 1.999 122.378 120.400 -0.036 0.000 2.458 64 D HA 0.540 5.006 4.640 -0.289 0.000 0.258 64 D C -1.183 175.111 176.300 -0.011 0.000 1.134 64 D CA 0.150 54.138 54.000 -0.020 0.000 0.915 64 D CB 0.495 41.284 40.800 -0.017 0.000 1.028 64 D HN 0.691 nan 8.370 nan 0.000 0.508 65 D N -0.163 120.232 120.400 -0.008 0.000 2.926 65 D HA 0.232 4.699 4.640 -0.289 0.000 0.272 65 D C -0.642 175.655 176.300 -0.006 0.000 1.172 65 D CA -0.858 53.136 54.000 -0.010 0.000 0.731 65 D CB 0.766 41.559 40.800 -0.011 0.000 1.282 65 D HN 0.045 nan 8.370 nan 0.000 0.430 66 E N 0.335 120.532 120.200 -0.005 0.000 2.428 66 E HA 0.735 4.911 4.350 -0.289 0.000 0.259 66 E C 0.772 177.374 176.600 0.002 0.000 0.930 66 E CA -0.074 56.323 56.400 -0.005 0.000 0.823 66 E CB 0.816 30.512 29.700 -0.006 0.000 1.403 66 E HN 1.257 nan 8.360 nan 0.000 0.415 67 G N -0.400 108.402 108.800 0.004 0.000 2.481 67 G HA2 -0.108 3.678 3.960 -0.289 0.000 0.230 67 G HA3 -0.108 3.678 3.960 -0.289 0.000 0.230 67 G C -1.003 173.900 174.900 0.005 0.000 1.210 67 G CA -0.123 44.986 45.100 0.015 0.000 0.936 67 G HN 0.574 nan 8.290 nan 0.000 0.583 68 L N 0.721 121.956 121.223 0.021 0.000 2.370 68 L HA 0.516 4.683 4.340 -0.289 0.000 0.266 68 L C -1.080 175.811 176.870 0.034 0.000 1.002 68 L CA -1.035 53.809 54.840 0.007 0.000 0.818 68 L CB 2.164 44.239 42.059 0.026 0.000 1.325 68 L HN 0.505 nan 8.230 nan 0.000 0.418 69 D N 3.002 123.403 120.400 0.002 0.000 2.198 69 D HA 0.498 4.964 4.640 -0.289 0.000 0.245 69 D C -0.366 176.066 176.300 0.220 0.000 1.079 69 D CA 0.035 54.097 54.000 0.104 0.000 0.854 69 D CB 2.365 43.227 40.800 0.104 0.000 1.148 69 D HN 0.234 nan 8.370 nan 0.000 0.456 70 I N 1.892 122.621 120.570 0.266 0.000 2.382 70 I HA 0.125 4.121 4.170 -0.289 0.000 0.286 70 I C 0.084 176.369 176.117 0.281 0.000 1.002 70 I CA -0.639 60.800 61.300 0.233 0.000 1.135 70 I CB 1.459 39.557 38.000 0.164 0.000 1.288 70 I HN 0.255 nan 8.210 nan 0.000 0.448 71 H N 7.833 126.979 119.070 0.127 0.000 2.552 71 H HA 0.534 4.916 4.556 -0.290 0.000 0.311 71 H C -1.336 173.862 175.328 -0.216 0.000 1.071 71 H CA -0.681 55.305 56.048 -0.104 0.000 1.307 71 H CB 1.736 31.299 29.762 -0.332 0.000 1.416 71 H HN 0.594 nan 8.280 nan 0.000 0.464 72 I N 4.449 124.863 120.570 -0.261 0.000 2.436 72 I HA 0.243 4.240 4.170 -0.289 0.000 0.289 72 I C -1.264 174.483 176.117 -0.616 0.000 1.010 72 I CA -0.354 60.673 61.300 -0.455 0.000 1.098 72 I CB 1.594 39.395 38.000 -0.332 0.000 1.266 72 I HN 0.454 nan 8.210 nan 0.000 0.434 73 S N 6.440 121.588 115.700 -0.920 0.000 2.746 73 S HA 0.837 5.134 4.470 -0.289 0.000 0.273 73 S C -0.766 173.519 174.600 -0.526 0.000 1.172 73 S CA -0.251 57.508 58.200 -0.734 0.000 1.116 73 S CB 0.814 63.447 63.200 -0.946 0.000 1.057 73 S HN 0.839 nan 8.310 nan 0.000 0.483 74 A N 4.118 126.739 122.820 -0.332 0.000 2.384 74 A HA 0.909 5.056 4.320 -0.289 0.000 0.312 74 A C -0.409 177.087 177.584 -0.145 0.000 1.113 74 A CA -0.891 51.013 52.037 -0.222 0.000 0.779 74 A CB 1.196 20.063 19.000 -0.222 0.000 1.307 74 A HN 0.881 nan 8.150 nan 0.000 0.436 75 N N -1.275 117.369 118.700 -0.094 0.000 2.831 75 N HA 0.473 5.039 4.740 -0.289 0.000 0.276 75 N C -0.475 175.009 175.510 -0.043 0.000 1.416 75 N CA -0.173 52.841 53.050 -0.061 0.000 0.799 75 N CB 1.505 39.969 38.487 -0.039 0.000 1.554 75 N HN 0.741 nan 8.380 nan 0.000 0.541 76 S N -1.028 114.655 115.700 -0.028 0.000 3.672 76 S HA -0.119 4.177 4.470 -0.289 0.000 0.319 76 S C -0.210 174.378 174.600 -0.019 0.000 1.151 76 S CA 0.409 58.599 58.200 -0.017 0.000 0.911 76 S CB -1.830 61.365 63.200 -0.007 0.000 0.939 76 S HN 0.454 nan 8.310 nan 0.000 0.524 77 L N 0.239 121.445 121.223 -0.028 0.000 2.331 77 L HA 0.544 4.710 4.340 -0.289 0.000 0.268 77 L C 0.950 177.809 176.870 -0.019 0.000 1.015 77 L CA -1.045 53.779 54.840 -0.026 0.000 0.807 77 L CB 0.672 42.703 42.059 -0.046 0.000 1.293 77 L HN 0.153 nan 8.230 nan 0.000 0.451 78 R N 1.860 122.352 120.500 -0.012 0.000 2.399 78 R HA 0.163 4.329 4.340 -0.289 0.000 0.324 78 R C -2.335 173.959 176.300 -0.011 0.000 1.030 78 R CA -1.293 54.803 56.100 -0.007 0.000 0.984 78 R CB 0.394 30.694 30.300 -0.001 0.000 0.961 78 R HN 0.193 nan 8.270 nan 0.000 0.433 79 P HA -0.022 nan 4.420 nan 0.000 0.260 79 P C 0.268 177.563 177.300 -0.009 0.000 1.185 79 P CA 1.217 64.310 63.100 -0.011 0.000 0.763 79 P CB 0.770 32.465 31.700 -0.009 0.000 0.776 80 G N 2.199 110.993 108.800 -0.011 0.000 2.184 80 G HA2 -0.203 3.584 3.960 -0.289 0.000 0.264 80 G HA3 -0.203 3.584 3.960 -0.289 0.000 0.264 80 G C 0.454 175.350 174.900 -0.006 0.000 0.975 80 G CA 0.032 45.128 45.100 -0.008 0.000 0.642 80 G HN 0.848 nan 8.290 nan 0.000 0.536 81 A N -0.111 122.705 122.820 -0.006 0.000 2.322 81 A HA 0.764 4.911 4.320 -0.289 0.000 0.269 81 A C 0.677 178.261 177.584 0.001 0.000 1.094 81 A CA 0.682 52.719 52.037 -0.001 0.000 0.807 81 A CB 0.726 19.727 19.000 0.002 0.000 1.047 81 A HN 0.979 nan 8.150 nan 0.000 0.487 82 S N 0.720 116.424 115.700 0.006 0.000 2.457 82 S HA 0.578 4.875 4.470 -0.289 0.000 0.289 82 S C -0.523 174.095 174.600 0.030 0.000 1.163 82 S CA -0.261 57.948 58.200 0.015 0.000 1.078 82 S CB 0.202 63.405 63.200 0.005 0.000 0.987 82 S HN 0.486 nan 8.310 nan 0.000 0.482 83 L N 2.263 123.515 121.223 0.048 0.000 2.386 83 L HA 0.578 4.744 4.340 -0.289 0.000 0.271 83 L C 0.871 177.818 176.870 0.129 0.000 0.993 83 L CA -1.063 53.821 54.840 0.073 0.000 0.819 83 L CB 1.657 43.741 42.059 0.043 0.000 1.294 83 L HN 0.753 nan 8.230 nan 0.000 0.414 84 G N 1.476 110.365 108.800 0.149 0.000 2.414 84 G HA2 0.251 4.037 3.960 -0.289 0.000 0.236 84 G HA3 0.251 4.037 3.960 -0.289 0.000 0.236 84 G C -1.219 173.768 174.900 0.145 0.000 1.293 84 G CA 0.272 45.445 45.100 0.122 0.000 0.869 84 G HN 0.394 nan 8.290 nan 0.000 0.556 85 F N 2.433 122.236 119.950 -0.244 0.000 2.689 85 F HA 0.501 5.242 4.527 0.356 0.000 0.332 85 F C -0.782 174.961 175.800 -0.096 0.000 1.209 85 F CA -1.263 56.693 58.000 -0.074 0.000 1.028 85 F CB 0.872 39.926 39.000 0.089 0.000 1.291 85 F HN 0.684 nan 8.300 nan 0.000 0.500 86 H N 5.027 124.193 119.070 0.159 0.000 2.985 86 H HA 0.677 5.064 4.556 -0.283 0.000 0.360 86 H C -0.955 174.230 175.328 -0.237 0.000 1.221 86 H CA -1.188 54.795 56.048 -0.109 0.000 1.121 86 H CB 2.497 32.160 29.762 -0.165 0.000 1.854 86 H HN 0.436 nan 8.280 nan 0.000 0.551 87 I N 2.215 122.622 120.570 -0.272 0.000 2.336 87 I HA 0.230 4.226 4.170 -0.289 0.000 0.292 87 I C -0.879 174.995 176.117 -0.406 0.000 0.991 87 I CA -0.415 60.632 61.300 -0.421 0.000 1.227 87 I CB 0.593 38.286 38.000 -0.511 0.000 1.366 87 I HN 0.402 nan 8.210 nan 0.000 0.466 88 Y N 3.076 123.281 120.300 -0.159 0.000 2.567 88 Y HA 0.178 4.490 4.550 -0.396 0.000 0.333 88 Y C 1.265 177.131 175.900 -0.057 0.000 1.106 88 Y CA -0.725 57.348 58.100 -0.045 0.000 1.157 88 Y CB 1.273 39.722 38.460 -0.019 0.000 1.277 88 Y HN 0.578 nan 8.280 nan 0.000 0.490 89 E N 0.087 120.384 120.200 0.162 0.000 2.489 89 E HA 0.136 4.313 4.350 -0.289 0.000 0.193 89 E C -0.673 175.974 176.600 0.077 0.000 1.057 89 E CA 0.358 56.842 56.400 0.139 0.000 0.866 89 E CB 0.237 30.023 29.700 0.144 0.000 0.916 89 E HN 0.380 nan 8.360 nan 0.000 0.500 90 K N 0.526 120.963 120.400 0.063 0.000 2.482 90 K HA 0.319 4.465 4.320 -0.289 0.000 0.251 90 K C -0.514 176.096 176.600 0.017 0.000 0.936 90 K CA -0.724 55.585 56.287 0.036 0.000 0.791 90 K CB 2.059 34.586 32.500 0.046 0.000 1.213 90 K HN 0.102 nan 8.250 nan 0.000 0.428 91 G N 1.098 109.903 108.800 0.008 0.000 3.101 91 G HA2 0.128 3.915 3.960 -0.289 0.000 0.272 91 G HA3 0.128 3.915 3.960 -0.289 0.000 0.272 91 G C -0.333 174.584 174.900 0.028 0.000 0.801 91 G CA 0.162 45.269 45.100 0.011 0.000 1.978 91 G HN 0.274 nan 8.290 nan 0.000 0.591 92 S N 0.393 116.111 115.700 0.029 0.000 2.720 92 S HA 0.365 4.661 4.470 -0.289 0.000 0.278 92 S C -0.758 173.878 174.600 0.061 0.000 1.172 92 S CA -0.613 57.615 58.200 0.048 0.000 1.019 92 S CB 0.695 63.925 63.200 0.050 0.000 1.049 92 S HN 0.320 nan 8.310 nan 0.000 0.483 93 c N 5.462 124.110 118.600 0.080 0.000 2.317 93 c HA 0.607 5.004 4.570 -0.289 0.000 0.306 93 c C -0.249 174.022 174.090 0.302 0.000 1.087 93 c CA -0.551 55.854 56.329 0.127 0.000 1.529 93 c CB -0.636 41.849 42.510 -0.041 0.000 1.880 93 c HN 0.697 nan 8.230 nan 0.000 0.417 94 V N 4.478 124.599 119.914 0.344 0.000 2.378 94 V HA 0.378 4.325 4.120 -0.289 0.000 0.288 94 V C 0.539 176.633 176.094 -0.000 0.000 1.016 94 V CA -0.652 61.753 62.300 0.174 0.000 0.840 94 V CB 0.960 32.828 31.823 0.075 0.000 0.994 94 V HN 0.782 nan 8.190 nan 0.000 0.431 95 R N 5.609 126.019 120.500 -0.149 0.000 2.547 95 R HA -0.018 4.149 4.340 -0.289 0.000 0.269 95 R C -1.562 174.558 176.300 -0.301 0.000 0.968 95 R CA 0.057 55.897 56.100 -0.434 0.000 1.101 95 R CB 0.526 30.705 30.300 -0.202 0.000 0.898 95 R HN 0.568 nan 8.270 nan 0.000 0.416 96 P HA 0.088 nan 4.420 nan 0.000 0.289 96 P C -0.693 176.256 177.300 -0.585 0.000 1.239 96 P CA -0.014 62.813 63.100 -0.455 0.000 0.915 96 P CB 0.455 32.014 31.700 -0.235 0.000 1.400 97 D N 2.025 122.137 120.400 -0.480 0.000 2.901 97 D HA -0.110 4.357 4.640 -0.289 0.000 0.225 97 D C 0.081 176.242 176.300 -0.231 0.000 1.191 97 D CA 0.543 54.377 54.000 -0.276 0.000 1.262 97 D CB -1.375 39.343 40.800 -0.137 0.000 1.198 97 D HN 0.097 nan 8.370 nan 0.000 0.445 98 F N -0.283 119.626 119.950 -0.069 0.000 2.961 98 F HA -0.279 4.095 4.527 -0.255 0.000 0.243 98 F C 1.607 177.337 175.800 -0.117 0.000 1.000 98 F CA 0.272 58.214 58.000 -0.096 0.000 0.818 98 F CB -1.471 37.454 39.000 -0.126 0.000 0.730 98 F HN 0.167 nan 8.300 nan 0.000 0.756 99 E N -0.281 119.938 120.200 0.032 0.000 2.358 99 E HA -0.010 4.166 4.350 -0.289 0.000 0.195 99 E C 1.151 177.761 176.600 0.017 0.000 1.010 99 E CA 1.046 57.447 56.400 0.003 0.000 0.856 99 E CB -0.020 29.676 29.700 -0.006 0.000 0.795 99 E HN 0.456 nan 8.360 nan 0.000 0.504 100 S N -0.151 115.572 115.700 0.038 0.000 2.257 100 S HA 0.726 5.022 4.470 -0.289 0.000 0.191 100 S C 0.032 174.669 174.600 0.061 0.000 1.386 100 S CA -0.262 57.963 58.200 0.042 0.000 1.233 100 S CB 0.977 64.199 63.200 0.037 0.000 1.138 100 S HN 0.215 nan 8.310 nan 0.000 0.483 101 A N 0.961 123.811 122.820 0.051 0.000 3.251 101 A HA 0.983 5.130 4.320 -0.289 0.000 0.303 101 A C 0.243 177.851 177.584 0.039 0.000 1.144 101 A CA -0.274 51.785 52.037 0.037 0.000 0.606 101 A CB 0.062 19.088 19.000 0.044 0.000 1.494 101 A HN 0.661 nan 8.150 nan 0.000 0.653 102 G N -1.222 107.641 108.800 0.106 0.000 3.110 102 G HA2 0.634 4.420 3.960 -0.289 0.000 0.207 102 G HA3 0.634 4.420 3.960 -0.289 0.000 0.207 102 G C 0.894 175.897 174.900 0.172 0.000 1.841 102 G CA 0.155 45.321 45.100 0.111 0.000 0.751 102 G HN 2.554 nan 8.290 nan 0.000 0.771 103 G N 0.134 109.032 108.800 0.163 0.000 3.129 103 G HA2 0.056 3.842 3.960 -0.289 0.000 0.686 103 G HA3 0.056 3.842 3.960 -0.289 0.000 0.686 103 G C -2.738 172.325 174.900 0.271 0.000 0.989 103 G CA -0.154 45.031 45.100 0.142 0.000 0.810 103 G HN 0.539 nan 8.290 nan 0.000 0.539 104 P HA 0.261 nan 4.420 nan 0.000 0.268 104 P C 0.161 177.311 177.300 -0.250 0.000 1.204 104 P CA -0.211 62.654 63.100 -0.391 0.000 0.768 104 P CB 0.395 31.676 31.700 -0.697 0.000 0.842 105 F N 3.959 123.695 119.950 -0.356 0.000 2.519 105 F HA 0.171 4.523 4.527 -0.291 0.000 0.375 105 F C 0.568 176.239 175.800 -0.215 0.000 1.084 105 F CA 0.291 58.151 58.000 -0.233 0.000 1.147 105 F CB 0.002 38.872 39.000 -0.218 0.000 1.088 105 F HN 0.210 nan 8.300 nan 0.000 0.555 106 N N 7.785 126.105 118.700 -0.635 0.000 2.651 106 N HA 0.245 4.812 4.740 -0.289 0.000 0.277 106 N C -2.138 173.117 175.510 -0.425 0.000 1.787 106 N CA -1.309 51.467 53.050 -0.457 0.000 0.818 106 N CB 0.425 38.684 38.487 -0.380 0.000 1.316 106 N HN 0.269 nan 8.380 nan 0.000 0.503 107 P HA 0.002 nan 4.420 nan 0.000 0.233 107 P C 0.555 177.727 177.300 -0.214 0.000 1.167 107 P CA 0.346 63.213 63.100 -0.387 0.000 0.770 107 P CB 0.535 31.963 31.700 -0.453 0.000 0.837 108 L N -0.302 120.812 121.223 -0.182 0.000 2.653 108 L HA 0.199 4.366 4.340 -0.289 0.000 0.231 108 L C 0.447 177.276 176.870 -0.068 0.000 1.153 108 L CA -0.431 54.347 54.840 -0.102 0.000 0.933 108 L CB -2.229 39.780 42.059 -0.084 0.000 1.175 108 L HN 0.010 nan 8.230 nan 0.000 0.473 109 N N 1.388 120.043 118.700 -0.075 0.000 2.691 109 N HA -0.270 4.297 4.740 -0.289 0.000 0.277 109 N C -0.113 175.400 175.510 0.005 0.000 1.029 109 N CA 0.761 53.790 53.050 -0.034 0.000 0.798 109 N CB -0.284 38.182 38.487 -0.035 0.000 0.922 109 N HN 0.414 nan 8.380 nan 0.000 0.562 110 K N 0.417 120.850 120.400 0.054 0.000 2.303 110 K HA 0.385 4.531 4.320 -0.289 0.000 0.233 110 K C 0.553 177.174 176.600 0.035 0.000 1.046 110 K CA -0.938 55.364 56.287 0.025 0.000 0.895 110 K CB 1.121 33.623 32.500 0.003 0.000 1.220 110 K HN 0.466 nan 8.250 nan 0.000 0.470 111 E N 0.158 120.309 120.200 -0.081 0.000 2.504 111 E HA 0.103 4.280 4.350 -0.289 0.000 0.253 111 E C -0.670 175.541 176.600 -0.647 0.000 1.151 111 E CA -0.633 55.673 56.400 -0.157 0.000 0.972 111 E CB 0.437 30.099 29.700 -0.063 0.000 1.247 111 E HN 0.498 nan 8.360 nan 0.000 0.519 112 H N -0.845 117.772 119.070 -0.755 0.000 2.764 112 H HA 0.407 4.780 4.556 -0.306 0.000 0.341 112 H C -0.079 174.939 175.328 -0.518 0.000 1.072 112 H CA 1.762 57.305 56.048 -0.842 0.000 1.444 112 H CB 0.428 29.946 29.762 -0.407 0.000 1.458 112 H HN 0.806 nan 8.280 nan 0.000 0.572 113 G N 3.597 111.600 108.800 -1.328 0.000 2.885 113 G HA2 -0.189 3.597 3.960 -0.289 0.000 0.685 113 G HA3 -0.189 3.597 3.960 -0.289 0.000 0.685 113 G C 0.255 174.701 174.900 -0.755 0.000 1.216 113 G CA -0.265 44.166 45.100 -1.115 0.000 0.790 113 G HN 0.609 nan 8.290 nan 0.000 0.631 114 F N 0.784 120.362 119.950 -0.621 0.000 2.192 114 F HA -0.134 4.213 4.527 -0.299 0.000 0.301 114 F C 2.362 178.054 175.800 -0.179 0.000 1.079 114 F CA 1.519 59.240 58.000 -0.464 0.000 1.303 114 F CB 0.016 38.692 39.000 -0.539 0.000 1.024 114 F HN 0.433 nan 8.300 nan 0.000 0.494 115 N N -0.683 118.037 118.700 0.033 0.000 2.325 115 N HA -0.050 4.516 4.740 -0.289 0.000 0.182 115 N C 0.106 175.631 175.510 0.026 0.000 1.088 115 N CA 0.159 53.259 53.050 0.083 0.000 0.879 115 N CB -0.367 38.211 38.487 0.151 0.000 0.983 115 N HN 0.031 nan 8.380 nan 0.000 0.471 116 N N 1.994 120.674 118.700 -0.033 0.000 2.452 116 N HA 0.084 4.650 4.740 -0.289 0.000 0.266 116 N C -1.792 173.705 175.510 -0.022 0.000 1.175 116 N CA -1.385 51.641 53.050 -0.040 0.000 0.945 116 N CB 1.367 39.795 38.487 -0.098 0.000 1.063 116 N HN -0.044 nan 8.380 nan 0.000 0.472 117 P HA -0.047 nan 4.420 nan 0.000 0.221 117 P C 0.784 178.078 177.300 -0.010 0.000 1.145 117 P CA 1.113 64.212 63.100 -0.002 0.000 0.795 117 P CB 0.277 31.977 31.700 0.001 0.000 0.775 118 M N -1.465 118.120 119.600 -0.025 0.000 2.475 118 M HA 0.266 4.572 4.480 -0.289 0.000 0.283 118 M C 0.801 177.068 176.300 -0.056 0.000 1.165 118 M CA -0.108 55.174 55.300 -0.031 0.000 0.976 118 M CB -0.151 32.432 32.600 -0.028 0.000 1.428 118 M HN -0.218 nan 8.290 nan 0.000 0.495 119 G N -0.312 108.447 108.800 -0.068 0.000 2.444 119 G HA2 0.369 4.156 3.960 -0.289 0.000 0.268 119 G HA3 0.369 4.156 3.960 -0.289 0.000 0.268 119 G C -1.054 173.849 174.900 0.005 0.000 1.203 119 G CA 0.133 45.155 45.100 -0.130 0.000 0.835 119 G HN 0.644 nan 8.290 nan 0.000 0.543 120 H N 0.409 119.340 119.070 -0.231 0.000 5.381 120 H HA 0.054 4.436 4.556 -0.289 0.000 0.787 120 H C -0.617 174.580 175.328 -0.219 0.000 1.983 120 H CA -0.735 55.160 56.048 -0.255 0.000 1.552 120 H CB -0.467 29.233 29.762 -0.103 0.000 3.941 120 H HN 0.801 nan 8.280 nan 0.000 0.557 121 H N 2.728 121.702 119.070 -0.160 0.000 2.790 121 H HA 0.260 4.638 4.556 -0.297 0.000 0.358 121 H C 1.236 176.565 175.328 0.002 0.000 1.103 121 H CA 0.228 56.208 56.048 -0.113 0.000 1.426 121 H CB 1.460 31.112 29.762 -0.183 0.000 1.424 121 H HN 0.713 nan 8.280 nan 0.000 0.599 122 A N 2.977 125.875 122.820 0.129 0.000 2.019 122 A HA -0.104 4.042 4.320 -0.289 0.000 0.219 122 A C 2.376 180.093 177.584 0.222 0.000 1.164 122 A CA 1.480 53.612 52.037 0.157 0.000 0.644 122 A CB -0.695 18.332 19.000 0.045 0.000 0.805 122 A HN 0.876 nan 8.150 nan 0.000 0.449 123 G N -0.682 108.227 108.800 0.181 0.000 2.985 123 G HA2 0.165 3.952 3.960 -0.289 0.000 0.209 123 G HA3 0.165 3.952 3.960 -0.289 0.000 0.209 123 G C -0.391 174.499 174.900 -0.018 0.000 1.165 123 G CA -0.064 45.086 45.100 0.084 0.000 0.776 123 G HN 0.337 nan 8.290 nan 0.000 0.541 124 D N 0.930 121.302 120.400 -0.046 0.000 2.371 124 D HA 0.361 4.828 4.640 -0.289 0.000 0.256 124 D C 0.359 176.675 176.300 0.027 0.000 1.193 124 D CA 0.429 54.317 54.000 -0.187 0.000 0.881 124 D CB 1.535 41.891 40.800 -0.740 0.000 1.143 124 D HN 0.083 nan 8.370 nan 0.000 0.473 125 L N 3.201 124.531 121.223 0.178 0.000 2.301 125 L HA 0.489 4.655 4.340 -0.289 0.000 0.264 125 L C -2.258 174.906 176.870 0.490 0.000 1.016 125 L CA -2.287 52.750 54.840 0.327 0.000 0.821 125 L CB 1.811 43.925 42.059 0.092 0.000 1.346 125 L HN 0.017 nan 8.230 nan 0.000 0.429 126 P HA 0.044 nan 4.420 nan 0.000 0.269 126 P C -0.922 176.703 177.300 0.541 0.000 1.215 126 P CA -0.084 63.332 63.100 0.528 0.000 0.780 126 P CB 0.319 32.219 31.700 0.333 0.000 0.898 127 N N 0.470 119.510 118.700 0.568 0.000 2.395 127 N HA 0.039 4.605 4.740 -0.289 0.000 0.246 127 N C -0.333 175.312 175.510 0.226 0.000 1.246 127 N CA -0.184 53.075 53.050 0.348 0.000 0.879 127 N CB -0.004 38.612 38.487 0.214 0.000 1.098 127 N HN 0.302 nan 8.380 nan 0.000 0.444 128 L N 1.599 122.894 121.223 0.119 0.000 2.350 128 L HA 0.260 4.427 4.340 -0.289 0.000 0.275 128 L C 0.094 176.966 176.870 0.003 0.000 1.099 128 L CA -0.171 54.668 54.840 -0.001 0.000 0.808 128 L CB 0.929 42.889 42.059 -0.165 0.000 1.149 128 L HN 0.481 nan 8.230 nan 0.000 0.442 129 E N 1.624 121.820 120.200 -0.007 0.000 2.114 129 E HA 0.320 4.497 4.350 -0.289 0.000 0.266 129 E C -1.056 175.528 176.600 -0.027 0.000 0.896 129 E CA -0.384 56.012 56.400 -0.006 0.000 0.750 129 E CB 1.687 31.392 29.700 0.009 0.000 1.121 129 E HN 0.198 nan 8.360 nan 0.000 0.413 130 V N 3.066 122.962 119.914 -0.029 0.000 2.583 130 V HA 0.424 4.370 4.120 -0.289 0.000 0.287 130 V C 1.112 177.190 176.094 -0.027 0.000 1.051 130 V CA -0.449 61.829 62.300 -0.038 0.000 1.010 130 V CB 1.339 33.140 31.823 -0.036 0.000 0.988 130 V HN 0.754 nan 8.190 nan 0.000 0.478 131 G N 2.529 111.310 108.800 -0.031 0.000 2.651 131 G HA2 0.408 4.194 3.960 -0.289 0.000 0.260 131 G HA3 0.408 4.194 3.960 -0.289 0.000 0.260 131 G C 1.080 175.969 174.900 -0.018 0.000 1.216 131 G CA 0.072 45.158 45.100 -0.023 0.000 0.913 131 G HN 1.020 nan 8.290 nan 0.000 0.535 132 A N -0.079 122.733 122.820 -0.014 0.000 1.933 132 A HA -0.076 4.071 4.320 -0.289 0.000 0.218 132 A C 1.984 179.561 177.584 -0.012 0.000 1.175 132 A CA 2.226 54.256 52.037 -0.011 0.000 0.628 132 A CB -0.735 18.260 19.000 -0.008 0.000 0.814 132 A HN 0.644 nan 8.150 nan 0.000 0.444 133 D N -1.021 119.371 120.400 -0.014 0.000 2.585 133 D HA -0.179 4.287 4.640 -0.289 0.000 0.190 133 D C 1.507 177.796 176.300 -0.019 0.000 1.057 133 D CA 2.669 56.659 54.000 -0.017 0.000 0.900 133 D CB -0.405 40.381 40.800 -0.023 0.000 0.900 133 D HN 0.884 nan 8.370 nan 0.000 0.463 134 G N -0.823 107.963 108.800 -0.023 0.000 2.143 134 G HA2 -0.348 3.438 3.960 -0.289 0.000 0.248 134 G HA3 -0.348 3.438 3.960 -0.289 0.000 0.248 134 G C 0.204 175.080 174.900 -0.040 0.000 0.991 134 G CA 0.593 45.677 45.100 -0.027 0.000 0.689 134 G HN 0.427 nan 8.290 nan 0.000 0.522 135 K N -1.044 119.328 120.400 -0.046 0.000 2.295 135 K HA 0.807 4.954 4.320 -0.289 0.000 0.239 135 K C -0.782 175.769 176.600 -0.081 0.000 0.991 135 K CA -0.829 55.419 56.287 -0.066 0.000 0.845 135 K CB 3.054 35.520 32.500 -0.057 0.000 1.197 135 K HN 0.370 nan 8.250 nan 0.000 0.441 136 V N 1.019 120.863 119.914 -0.117 0.000 2.841 136 V HA 0.476 4.422 4.120 -0.289 0.000 0.310 136 V C -1.990 174.012 176.094 -0.153 0.000 1.090 136 V CA -0.321 61.901 62.300 -0.130 0.000 0.930 136 V CB 1.974 33.693 31.823 -0.174 0.000 1.014 136 V HN 0.860 nan 8.190 nan 0.000 0.425 137 D N 4.452 124.785 120.400 -0.112 0.000 2.445 137 D HA 0.467 4.934 4.640 -0.289 0.000 0.236 137 D C -1.055 175.226 176.300 -0.032 0.000 1.315 137 D CA 0.193 54.131 54.000 -0.104 0.000 0.924 137 D CB 1.364 42.123 40.800 -0.069 0.000 1.447 137 D HN 0.836 nan 8.370 nan 0.000 0.532 138 V N -0.449 119.453 119.914 -0.020 0.000 3.159 138 V HA 0.742 4.688 4.120 -0.289 0.000 0.308 138 V C -0.758 175.374 176.094 0.064 0.000 1.190 138 V CA -0.950 61.357 62.300 0.012 0.000 1.037 138 V CB 1.950 33.771 31.823 -0.003 0.000 1.060 138 V HN 0.149 nan 8.190 nan 0.000 0.437 139 I N 3.145 123.737 120.570 0.037 0.000 2.404 139 I HA 0.737 4.733 4.170 -0.289 0.000 0.293 139 I C 0.055 176.241 176.117 0.115 0.000 0.992 139 I CA -0.375 60.973 61.300 0.080 0.000 1.149 139 I CB 1.824 39.838 38.000 0.023 0.000 1.315 139 I HN 0.934 nan 8.210 nan 0.000 0.446 140 M N 3.897 123.596 119.600 0.166 0.000 2.619 140 M HA 0.572 4.878 4.480 -0.289 0.000 0.297 140 M C -1.167 175.228 176.300 0.158 0.000 1.229 140 M CA -0.702 54.694 55.300 0.160 0.000 0.860 140 M CB 2.127 34.852 32.600 0.208 0.000 1.741 140 M HN 0.466 nan 8.290 nan 0.000 0.462 141 N N 0.997 119.768 118.700 0.118 0.000 2.443 141 N HA 0.638 5.205 4.740 -0.289 0.000 0.295 141 N C -1.693 173.879 175.510 0.104 0.000 1.076 141 N CA -0.219 52.891 53.050 0.099 0.000 0.919 141 N CB 1.927 40.450 38.487 0.061 0.000 1.176 141 N HN 0.885 nan 8.380 nan 0.000 0.487 142 A N 4.552 127.434 122.820 0.104 0.000 2.664 142 A HA 0.389 4.535 4.320 -0.289 0.000 0.338 142 A C -1.800 175.838 177.584 0.090 0.000 1.280 142 A CA -1.299 50.808 52.037 0.117 0.000 0.809 142 A CB 0.910 19.987 19.000 0.128 0.000 1.114 142 A HN 0.613 nan 8.150 nan 0.000 0.479 143 P HA -0.065 nan 4.420 nan 0.000 0.226 143 P C -0.129 177.200 177.300 0.048 0.000 1.153 143 P CA 1.066 64.194 63.100 0.046 0.000 0.777 143 P CB 0.289 32.002 31.700 0.022 0.000 0.794 144 D N 0.448 120.897 120.400 0.082 0.000 2.894 144 D HA 0.123 4.590 4.640 -0.289 0.000 0.248 144 D C 0.581 176.967 176.300 0.145 0.000 1.291 144 D CA 0.380 54.431 54.000 0.085 0.000 0.840 144 D CB 0.294 41.144 40.800 0.083 0.000 1.044 144 D HN 0.268 nan 8.370 nan 0.000 0.484 145 T N -3.316 111.306 114.554 0.113 0.000 2.841 145 T HA 0.693 4.870 4.350 -0.289 0.000 0.296 145 T C -0.399 174.331 174.700 0.050 0.000 1.166 145 T CA -0.909 61.260 62.100 0.114 0.000 1.007 145 T CB 2.759 71.652 68.868 0.041 0.000 1.253 145 T HN -0.074 nan 8.240 nan 0.000 0.511 146 S N -0.799 114.911 115.700 0.015 0.000 2.588 146 S HA 0.574 4.870 4.470 -0.289 0.000 0.269 146 S C -0.854 173.717 174.600 -0.048 0.000 1.157 146 S CA -0.923 57.273 58.200 -0.007 0.000 0.824 146 S CB 1.174 64.384 63.200 0.016 0.000 1.126 146 S HN 0.761 nan 8.310 nan 0.000 0.464 147 L N 1.159 122.347 121.223 -0.058 0.000 2.858 147 L HA 0.416 4.583 4.340 -0.289 0.000 0.251 147 L C 0.608 177.455 176.870 -0.039 0.000 1.149 147 L CA -0.076 54.709 54.840 -0.092 0.000 0.955 147 L CB 0.178 42.138 42.059 -0.164 0.000 1.289 147 L HN 0.499 nan 8.230 nan 0.000 0.542 148 K N 2.213 122.604 120.400 -0.015 0.000 2.339 148 K HA 0.142 4.288 4.320 -0.289 0.000 0.286 148 K C 0.127 176.732 176.600 0.009 0.000 1.050 148 K CA -0.086 56.202 56.287 0.003 0.000 0.956 148 K CB 0.895 33.398 32.500 0.005 0.000 0.990 148 K HN -0.026 nan 8.250 nan 0.000 0.475 149 K N 0.866 121.274 120.400 0.013 0.000 2.436 149 K HA -0.043 4.103 4.320 -0.289 0.000 0.275 149 K C 0.840 177.450 176.600 0.017 0.000 0.999 149 K CA 1.181 57.478 56.287 0.017 0.000 0.980 149 K CB 0.479 32.991 32.500 0.019 0.000 0.919 149 K HN 0.901 nan 8.250 nan 0.000 0.484 150 G N 1.434 110.246 108.800 0.019 0.000 2.205 150 G HA2 -0.296 3.491 3.960 -0.289 0.000 0.261 150 G HA3 -0.296 3.491 3.960 -0.289 0.000 0.261 150 G C 0.141 175.052 174.900 0.019 0.000 0.980 150 G CA 0.581 45.691 45.100 0.018 0.000 0.632 150 G HN 0.653 nan 8.290 nan 0.000 0.533 151 S N 0.553 116.267 115.700 0.024 0.000 2.565 151 S HA 0.503 4.799 4.470 -0.289 0.000 0.276 151 S C 1.883 176.510 174.600 0.044 0.000 1.326 151 S CA 0.427 58.645 58.200 0.029 0.000 1.045 151 S CB 0.879 64.097 63.200 0.030 0.000 0.918 151 S HN 0.337 nan 8.310 nan 0.000 0.505 152 K N 4.358 124.779 120.400 0.034 0.000 2.360 152 K HA 0.014 4.161 4.320 -0.289 0.000 0.201 152 K C 1.098 177.745 176.600 0.078 0.000 1.046 152 K CA 1.084 57.389 56.287 0.030 0.000 0.945 152 K CB -0.732 31.763 32.500 -0.008 0.000 0.750 152 K HN 0.685 nan 8.250 nan 0.000 0.464 153 L N 1.303 122.599 121.223 0.122 0.000 2.818 153 L HA 0.175 4.341 4.340 -0.289 0.000 0.243 153 L C 0.195 177.238 176.870 0.288 0.000 1.185 153 L CA -0.565 54.425 54.840 0.250 0.000 0.988 153 L CB -0.358 41.790 42.059 0.149 0.000 1.292 153 L HN 0.030 nan 8.230 nan 0.000 0.519 154 N N 1.727 120.546 118.700 0.197 0.000 2.470 154 N HA 0.089 4.656 4.740 -0.289 0.000 0.268 154 N C 0.934 176.429 175.510 -0.026 0.000 1.136 154 N CA -0.057 53.027 53.050 0.057 0.000 0.961 154 N CB 0.858 39.368 38.487 0.038 0.000 1.067 154 N HN 0.303 nan 8.380 nan 0.000 0.468 155 I N 0.660 121.080 120.570 -0.250 0.000 3.860 155 I HA 0.250 4.247 4.170 -0.289 0.000 0.319 155 I C 0.247 176.209 176.117 -0.258 0.000 1.279 155 I CA 0.181 61.181 61.300 -0.499 0.000 1.220 155 I CB 0.211 37.811 38.000 -0.665 0.000 1.027 155 I HN 0.348 nan 8.210 nan 0.000 0.428 156 L N 4.508 125.644 121.223 -0.144 0.000 2.719 156 L HA 0.344 4.511 4.340 -0.289 0.000 0.236 156 L C -0.686 176.164 176.870 -0.034 0.000 1.221 156 L CA -0.331 54.458 54.840 -0.085 0.000 1.048 156 L CB -0.245 41.756 42.059 -0.096 0.000 1.364 156 L HN 0.346 nan 8.230 nan 0.000 0.447 157 D N -0.390 119.997 120.400 -0.023 0.000 2.466 157 D HA 0.009 4.475 4.640 -0.289 0.000 0.262 157 D C 0.690 176.998 176.300 0.013 0.000 1.177 157 D CA -0.580 53.426 54.000 0.008 0.000 1.035 157 D CB 1.045 41.863 40.800 0.029 0.000 1.105 157 D HN 0.182 nan 8.370 nan 0.000 0.551 158 E N -0.614 119.599 120.200 0.021 0.000 2.108 158 E HA -0.268 3.909 4.350 -0.289 0.000 0.203 158 E C 0.970 177.583 176.600 0.022 0.000 1.022 158 E CA 1.728 58.142 56.400 0.023 0.000 0.823 158 E CB 0.060 29.774 29.700 0.022 0.000 0.744 158 E HN 0.384 nan 8.360 nan 0.000 0.456 159 D N -0.939 119.474 120.400 0.022 0.000 2.269 159 D HA 0.043 4.510 4.640 -0.289 0.000 0.208 159 D C 0.749 177.058 176.300 0.015 0.000 0.963 159 D CA 1.029 55.042 54.000 0.022 0.000 0.864 159 D CB 0.008 40.825 40.800 0.028 0.000 0.936 159 D HN 0.366 nan 8.370 nan 0.000 0.505 160 G N -0.914 107.887 108.800 0.002 0.000 2.698 160 G HA2 -0.128 3.658 3.960 -0.289 0.000 0.233 160 G HA3 -0.128 3.658 3.960 -0.289 0.000 0.233 160 G C -0.268 174.594 174.900 -0.063 0.000 1.352 160 G CA -0.113 44.974 45.100 -0.021 0.000 0.879 160 G HN 0.291 nan 8.290 nan 0.000 0.567 161 S N -1.338 114.301 115.700 -0.102 0.000 2.638 161 S HA 0.917 5.214 4.470 -0.289 0.000 0.274 161 S C -0.137 174.360 174.600 -0.171 0.000 1.157 161 S CA 0.273 58.358 58.200 -0.191 0.000 0.826 161 S CB 1.874 64.819 63.200 -0.426 0.000 1.139 161 S HN 2.229 nan 8.310 nan 0.000 0.474 162 A N 0.972 123.667 122.820 -0.207 0.000 2.393 162 A HA 0.822 4.968 4.320 -0.289 0.000 0.306 162 A C -1.533 175.903 177.584 -0.246 0.000 1.050 162 A CA -0.545 51.416 52.037 -0.126 0.000 0.724 162 A CB 0.443 19.426 19.000 -0.028 0.000 1.248 162 A HN 0.552 nan 8.150 nan 0.000 0.424 163 F N 1.922 121.891 119.950 0.031 0.000 2.411 163 F HA 0.571 4.794 4.527 -0.507 0.000 0.350 163 F C 0.325 176.187 175.800 0.104 0.000 1.114 163 F CA 0.018 58.062 58.000 0.073 0.000 1.135 163 F CB 1.128 40.201 39.000 0.121 0.000 1.120 163 F HN 0.309 nan 8.300 nan 0.000 0.495 164 I N 4.811 125.575 120.570 0.324 0.000 2.545 164 I HA 0.415 4.412 4.170 -0.289 0.000 0.292 164 I C -0.627 175.658 176.117 0.281 0.000 1.040 164 I CA -0.717 60.669 61.300 0.143 0.000 1.068 164 I CB 2.257 40.195 38.000 -0.105 0.000 1.251 164 I HN 0.409 nan 8.210 nan 0.000 0.424 165 I N 4.817 125.455 120.570 0.113 0.000 2.412 165 I HA 0.366 4.362 4.170 -0.289 0.000 0.296 165 I C -0.047 176.053 176.117 -0.029 0.000 0.987 165 I CA -0.596 60.776 61.300 0.121 0.000 1.180 165 I CB 1.216 39.218 38.000 0.004 0.000 1.340 165 I HN 0.478 nan 8.210 nan 0.000 0.455 166 H N 3.838 122.945 119.070 0.063 0.000 2.559 166 H HA 0.169 4.529 4.556 -0.326 0.000 0.343 166 H C 0.377 175.732 175.328 0.045 0.000 1.209 166 H CA -0.392 55.691 56.048 0.058 0.000 1.287 166 H CB 1.950 31.748 29.762 0.059 0.000 1.650 166 H HN 0.688 nan 8.280 nan 0.000 0.567 167 E N 0.493 120.796 120.200 0.171 0.000 2.358 167 E HA -0.027 4.149 4.350 -0.289 0.000 0.195 167 E C -0.064 176.585 176.600 0.082 0.000 1.010 167 E CA 0.673 57.131 56.400 0.097 0.000 0.856 167 E CB 0.708 30.454 29.700 0.075 0.000 0.795 167 E HN 0.466 nan 8.360 nan 0.000 0.504 168 Q N -0.351 119.510 119.800 0.100 0.000 2.668 168 Q HA 0.632 4.798 4.340 -0.289 0.000 0.298 168 Q C -1.342 174.697 176.000 0.065 0.000 1.071 168 Q CA -0.848 54.993 55.803 0.064 0.000 0.789 168 Q CB 2.119 30.884 28.738 0.046 0.000 1.497 168 Q HN 0.230 nan 8.270 nan 0.000 0.460 169 A N 1.086 123.927 122.820 0.034 0.000 2.425 169 A HA 0.137 4.283 4.320 -0.289 0.000 0.249 169 A C -0.471 177.124 177.584 0.019 0.000 1.084 169 A CA -0.034 52.015 52.037 0.020 0.000 0.781 169 A CB 0.159 19.144 19.000 -0.025 0.000 1.019 169 A HN 0.587 nan 8.150 nan 0.000 0.490 170 D N 0.818 121.255 120.400 0.062 0.000 2.302 170 D HA 0.175 4.642 4.640 -0.289 0.000 0.248 170 D C 0.162 176.456 176.300 -0.009 0.000 1.094 170 D CA -0.127 53.956 54.000 0.139 0.000 0.897 170 D CB 1.179 42.239 40.800 0.434 0.000 1.200 170 D HN 0.538 nan 8.370 nan 0.000 0.429 171 D N 2.268 122.695 120.400 0.045 0.000 2.349 171 D HA -0.053 4.413 4.640 -0.289 0.000 0.214 171 D C 0.416 176.775 176.300 0.097 0.000 1.063 171 D CA -0.101 53.884 54.000 -0.026 0.000 0.847 171 D CB -0.695 40.106 40.800 0.001 0.000 0.933 171 D HN 0.645 nan 8.370 nan 0.000 0.513 172 Y N -1.207 119.143 120.300 0.083 0.000 4.668 172 Y HA -0.314 4.056 4.550 -0.299 0.000 0.234 172 Y C 0.723 176.583 175.900 -0.067 0.000 1.056 172 Y CA 0.363 58.439 58.100 -0.040 0.000 2.025 172 Y CB -1.317 37.155 38.460 0.020 0.000 1.613 172 Y HN 0.282 nan 8.280 nan 0.000 0.653 173 L N -1.187 120.147 121.223 0.185 0.000 2.567 173 L HA 0.295 4.461 4.340 -0.289 0.000 0.228 173 L C 0.830 177.759 176.870 0.099 0.000 1.046 173 L CA 1.026 55.924 54.840 0.096 0.000 1.013 173 L CB 0.518 42.619 42.059 0.070 0.000 1.944 173 L HN -0.056 nan 8.230 nan 0.000 0.510 174 T N 2.409 117.014 114.554 0.086 0.000 2.930 174 T HA 0.187 4.363 4.350 -0.289 0.000 0.306 174 T C -0.013 174.680 174.700 -0.012 0.000 1.045 174 T CA -0.164 61.950 62.100 0.023 0.000 1.134 174 T CB 0.118 68.981 68.868 -0.008 0.000 0.961 174 T HN 0.198 nan 8.240 nan 0.000 0.545 175 N N 3.136 121.830 118.700 -0.010 0.000 2.515 175 N HA 0.231 4.798 4.740 -0.289 0.000 0.279 175 N C -1.224 174.261 175.510 -0.042 0.000 1.164 175 N CA -1.532 51.508 53.050 -0.016 0.000 0.982 175 N CB 1.373 39.870 38.487 0.018 0.000 1.170 175 N HN 0.426 nan 8.380 nan 0.000 0.474 176 P HA 0.017 nan 4.420 nan 0.000 0.235 176 P C 0.537 177.736 177.300 -0.168 0.000 1.177 176 P CA 0.743 63.844 63.100 0.002 0.000 0.785 176 P CB 0.438 32.163 31.700 0.042 0.000 0.885 177 S N -1.539 113.930 115.700 -0.385 0.000 2.952 177 S HA 0.473 4.770 4.470 -0.289 0.000 0.251 177 S C 1.113 175.223 174.600 -0.816 0.000 1.021 177 S CA 0.304 58.093 58.200 -0.685 0.000 1.067 177 S CB -0.658 62.444 63.200 -0.163 0.000 1.002 177 S HN 0.267 nan 8.310 nan 0.000 0.574 178 G N 2.125 110.462 108.800 -0.772 0.000 2.136 178 G HA2 -0.295 3.492 3.960 -0.289 0.000 0.242 178 G HA3 -0.295 3.492 3.960 -0.289 0.000 0.242 178 G C 0.315 175.158 174.900 -0.096 0.000 0.989 178 G CA -0.042 44.895 45.100 -0.272 0.000 0.682 178 G HN 0.857 nan 8.290 nan 0.000 0.522 179 N N -1.090 117.539 118.700 -0.118 0.000 2.740 179 N HA -0.214 4.353 4.740 -0.289 0.000 0.248 179 N C 1.375 176.863 175.510 -0.036 0.000 1.062 179 N CA 1.652 54.670 53.050 -0.054 0.000 0.704 179 N CB -1.191 37.281 38.487 -0.025 0.000 0.968 179 N HN 1.438 nan 8.380 nan 0.000 0.547 180 S N -1.579 114.075 115.700 -0.076 0.000 2.575 180 S HA 0.418 4.714 4.470 -0.289 0.000 0.215 180 S C 1.293 175.924 174.600 0.052 0.000 0.966 180 S CA 0.916 59.082 58.200 -0.057 0.000 0.911 180 S CB 0.797 63.895 63.200 -0.169 0.000 0.780 180 S HN 1.042 nan 8.310 nan 0.000 0.514 181 G N 1.664 110.508 108.800 0.073 0.000 2.512 181 G HA2 0.073 3.859 3.960 -0.289 0.000 0.254 181 G HA3 0.073 3.859 3.960 -0.289 0.000 0.254 181 G C 0.113 175.154 174.900 0.235 0.000 1.199 181 G CA -0.311 44.861 45.100 0.121 0.000 0.941 181 G HN 1.428 nan 8.290 nan 0.000 0.569 182 A N 0.186 123.109 122.820 0.172 0.000 2.351 182 A HA 0.652 4.798 4.320 -0.289 0.000 0.257 182 A C 0.922 178.570 177.584 0.108 0.000 1.087 182 A CA 0.331 52.444 52.037 0.127 0.000 0.798 182 A CB 0.224 19.260 19.000 0.060 0.000 1.033 182 A HN 0.778 nan 8.150 nan 0.000 0.488 183 R N 1.334 121.816 120.500 -0.030 0.000 2.296 183 R HA 0.240 4.406 4.340 -0.289 0.000 0.323 183 R C 0.494 176.813 176.300 0.032 0.000 1.067 183 R CA 0.233 56.190 56.100 -0.239 0.000 0.946 183 R CB 0.072 30.282 30.300 -0.150 0.000 0.991 183 R HN 0.793 nan 8.270 nan 0.000 0.448 184 I N -1.010 119.571 120.570 0.019 0.000 4.187 184 I HA 0.227 4.223 4.170 -0.289 0.000 0.326 184 I C -0.133 176.086 176.117 0.170 0.000 1.302 184 I CA -0.103 61.271 61.300 0.122 0.000 1.196 184 I CB 0.909 38.945 38.000 0.060 0.000 1.095 184 I HN 0.091 nan 8.210 nan 0.000 0.411 185 V N 0.967 120.887 119.914 0.010 0.000 2.925 185 V HA 0.483 4.430 4.120 -0.289 0.000 0.311 185 V C -1.208 174.683 176.094 -0.339 0.000 1.104 185 V CA -0.730 61.520 62.300 -0.084 0.000 0.954 185 V CB 2.236 34.031 31.823 -0.046 0.000 1.022 185 V HN 0.400 nan 8.190 nan 0.000 0.427 186 c N 2.691 120.972 118.600 -0.531 0.000 2.783 186 c HA 0.935 5.331 4.570 -0.289 0.000 0.312 186 c C 0.072 174.005 174.090 -0.262 0.000 1.182 186 c CA 0.140 56.109 56.329 -0.600 0.000 1.432 186 c CB 0.918 42.592 42.510 -1.393 0.000 1.933 186 c HN 1.220 nan 8.230 nan 0.000 0.473 187 G N 3.222 111.988 108.800 -0.057 0.000 2.723 187 G HA2 0.716 4.502 3.960 -0.289 0.000 0.295 187 G HA3 0.716 4.502 3.960 -0.289 0.000 0.295 187 G C -0.724 174.246 174.900 0.118 0.000 1.464 187 G CA 0.121 45.249 45.100 0.047 0.000 1.012 187 G HN 1.450 nan 8.290 nan 0.000 0.522 188 A N 2.066 124.934 122.820 0.079 0.000 2.320 188 A HA 0.634 4.781 4.320 -0.289 0.000 0.287 188 A C -0.367 177.294 177.584 0.130 0.000 1.181 188 A CA -0.418 51.671 52.037 0.087 0.000 0.831 188 A CB 0.967 20.001 19.000 0.058 0.000 1.102 188 A HN 1.157 nan 8.150 nan 0.000 0.513 189 L N 4.357 125.658 121.223 0.130 0.000 2.276 189 L HA 0.637 4.804 4.340 -0.289 0.000 0.286 189 L C -1.188 175.730 176.870 0.081 0.000 1.024 189 L CA -0.238 54.690 54.840 0.146 0.000 0.826 189 L CB 0.780 42.959 42.059 0.199 0.000 1.211 189 L HN 0.558 nan 8.230 nan 0.000 0.422 190 L N 4.241 125.521 121.223 0.095 0.000 2.327 190 L HA 1.039 5.205 4.340 -0.289 0.000 0.258 190 L C 0.332 177.257 176.870 0.092 0.000 1.024 190 L CA -0.025 54.858 54.840 0.073 0.000 0.825 190 L CB 1.577 43.675 42.059 0.065 0.000 1.386 190 L HN 0.781 nan 8.230 nan 0.000 0.417 191 G N 0.000 108.843 108.800 0.072 0.000 5.446 191 G HA2 0.000 3.786 3.960 -0.289 0.000 0.244 191 G HA3 0.000 3.786 3.960 -0.289 0.000 0.244 191 G CA 0.000 45.148 45.100 0.080 0.000 0.502 191 G HN 0.000 nan 8.290 nan 0.000 0.925