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 3nol_1_A DATA FIRST_RESID 25 DATA SEQUENCE SIPIYDYQIV HSYPHDTKAF TEGFFYRNGY FYESTGLNGR SSIRKVDIES DATA SEQUENCE GKTLQQIELG KRYFGEGISD WKDKIVGLTW KNGLGFVWNI RNLRQVRSFN DATA SEQUENCE YDGEGWGLTH NDQYLIMSDG TPVLRFLDPE SLTPVRTITV TAHGEELPEL DATA SEQUENCE NELEWVDGEI FANVWQTNKI VRIDPETGKV TGIIDLNGIL AEAGPLPSPI DATA SEQUENCE DVLNGIAWDK EHHRLFVTGK LWPKVFEITL TQRV 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 25 S HA 0.000 nan 4.470 nan 0.000 0.327 25 S C 0.000 174.604 174.600 0.006 0.000 1.055 25 S CA 0.000 58.217 58.200 0.028 0.000 1.107 25 S CB 0.000 63.219 63.200 0.032 0.000 0.593 26 I N 4.959 125.535 120.570 0.011 0.000 2.494 26 I HA 0.264 4.398 4.170 -0.059 0.000 0.289 26 I C -2.154 173.941 176.117 -0.036 0.000 1.106 26 I CA -1.602 59.677 61.300 -0.035 0.000 1.369 26 I CB 0.553 38.488 38.000 -0.108 0.000 1.410 26 I HN 0.244 nan 8.210 nan 0.000 0.523 27 P HA 0.217 nan 4.420 nan 0.000 0.268 27 P C -0.499 176.671 177.300 -0.217 0.000 1.205 27 P CA 0.097 63.089 63.100 -0.180 0.000 0.771 27 P CB 0.857 32.401 31.700 -0.261 0.000 0.858 28 I N 2.638 123.038 120.570 -0.284 0.000 2.412 28 I HA 0.292 4.427 4.170 -0.059 0.000 0.296 28 I C -0.224 175.666 176.117 -0.379 0.000 0.987 28 I CA -0.853 60.336 61.300 -0.185 0.000 1.180 28 I CB 0.915 38.863 38.000 -0.086 0.000 1.340 28 I HN 0.264 nan 8.210 nan 0.000 0.455 29 Y N 3.498 123.776 120.300 -0.036 0.000 2.335 29 Y HA 0.345 4.860 4.550 -0.057 0.000 0.338 29 Y C -0.024 175.876 175.900 -0.000 0.000 0.977 29 Y CA -0.852 57.233 58.100 -0.026 0.000 1.114 29 Y CB 1.182 39.617 38.460 -0.041 0.000 1.182 29 Y HN 0.453 nan 8.280 nan 0.000 0.463 30 D N 1.880 122.336 120.400 0.094 0.000 2.294 30 D HA 0.143 4.747 4.640 -0.059 0.000 0.250 30 D C -0.698 175.642 176.300 0.066 0.000 1.058 30 D CA -0.211 53.806 54.000 0.027 0.000 0.950 30 D CB 1.448 42.189 40.800 -0.098 0.000 1.158 30 D HN 0.530 nan 8.370 nan 0.000 0.453 31 Y N -0.987 119.332 120.300 0.032 0.000 2.453 31 Y HA 0.613 5.153 4.550 -0.017 0.000 0.326 31 Y C -0.743 175.161 175.900 0.007 0.000 1.186 31 Y CA -1.012 57.103 58.100 0.026 0.000 1.200 31 Y CB 0.843 39.308 38.460 0.009 0.000 1.247 31 Y HN 0.031 nan 8.280 nan 0.000 0.482 32 Q N 2.669 122.555 119.800 0.143 0.000 2.321 32 Q HA 0.485 4.790 4.340 -0.059 0.000 0.270 32 Q C -1.233 174.888 176.000 0.202 0.000 1.032 32 Q CA -0.513 55.346 55.803 0.094 0.000 0.784 32 Q CB 2.553 31.307 28.738 0.026 0.000 1.264 32 Q HN 0.759 nan 8.270 nan 0.000 0.448 33 I N 2.805 123.504 120.570 0.215 0.000 2.452 33 I HA -0.006 4.128 4.170 -0.059 0.000 0.287 33 I C 0.687 176.843 176.117 0.065 0.000 1.079 33 I CA -0.028 61.377 61.300 0.175 0.000 1.387 33 I CB 0.734 38.849 38.000 0.192 0.000 1.404 33 I HN 0.558 nan 8.210 nan 0.000 0.522 34 V N 5.631 125.553 119.914 0.012 0.000 2.426 34 V HA 0.007 4.092 4.120 -0.059 0.000 0.242 34 V C 0.500 176.304 176.094 -0.484 0.000 1.036 34 V CA 1.091 63.266 62.300 -0.209 0.000 1.044 34 V CB -0.507 31.203 31.823 -0.188 0.000 0.688 34 V HN 0.666 nan 8.190 nan 0.000 0.462 35 H N -1.263 117.835 119.070 0.047 0.000 3.012 35 H HA 0.567 5.090 4.556 -0.056 0.000 0.367 35 H C -1.135 174.101 175.328 -0.154 0.000 1.211 35 H CA -0.540 55.427 56.048 -0.136 0.000 1.139 35 H CB 2.099 31.648 29.762 -0.354 0.000 1.838 35 H HN 0.150 nan 8.280 nan 0.000 0.550 36 S N 1.500 117.116 115.700 -0.140 0.000 2.473 36 S HA 0.527 4.962 4.470 -0.059 0.000 0.307 36 S C -1.059 173.303 174.600 -0.397 0.000 1.094 36 S CA -0.650 57.441 58.200 -0.181 0.000 1.070 36 S CB 0.761 63.937 63.200 -0.040 0.000 1.019 36 S HN 0.299 nan 8.310 nan 0.000 0.480 37 Y N 1.504 121.841 120.300 0.062 0.000 2.468 37 Y HA 0.477 4.993 4.550 -0.057 0.000 0.342 37 Y C -2.491 173.426 175.900 0.029 0.000 1.021 37 Y CA -2.657 55.486 58.100 0.073 0.000 1.079 37 Y CB 0.700 39.253 38.460 0.156 0.000 1.226 37 Y HN 0.409 nan 8.280 nan 0.000 0.460 38 P HA 0.022 nan 4.420 nan 0.000 0.268 38 P C -0.747 176.648 177.300 0.159 0.000 1.204 38 P CA 0.507 63.675 63.100 0.113 0.000 0.768 38 P CB 0.418 32.163 31.700 0.076 0.000 0.842 39 H N 2.074 121.144 119.070 -0.001 0.000 2.622 39 H HA 0.213 4.735 4.556 -0.058 0.000 0.363 39 H C -0.724 174.586 175.328 -0.029 0.000 1.151 39 H CA -0.751 55.286 56.048 -0.019 0.000 1.184 39 H CB 1.692 31.419 29.762 -0.058 0.000 1.643 39 H HN 0.284 nan 8.280 nan 0.000 0.531 40 D N 2.333 122.342 120.400 -0.652 0.000 2.382 40 D HA -0.058 4.547 4.640 -0.059 0.000 0.259 40 D C 1.126 177.209 176.300 -0.361 0.000 1.224 40 D CA 0.242 53.981 54.000 -0.435 0.000 0.894 40 D CB 0.996 41.544 40.800 -0.420 0.000 1.127 40 D HN 0.678 nan 8.370 nan 0.000 0.487 41 T N 0.993 115.446 114.554 -0.168 0.000 3.160 41 T HA -0.006 4.309 4.350 -0.059 0.000 0.257 41 T C 1.211 175.812 174.700 -0.165 0.000 1.147 41 T CA 0.575 62.612 62.100 -0.106 0.000 1.064 41 T CB 0.042 68.871 68.868 -0.064 0.000 0.949 41 T HN 0.349 nan 8.240 nan 0.000 0.526 42 K N 0.875 121.163 120.400 -0.186 0.000 2.358 42 K HA 0.455 4.740 4.320 -0.059 0.000 0.197 42 K C 0.491 176.950 176.600 -0.234 0.000 1.025 42 K CA -0.155 56.016 56.287 -0.193 0.000 1.104 42 K CB 0.631 33.076 32.500 -0.092 0.000 0.855 42 K HN 0.363 nan 8.250 nan 0.000 0.531 43 A N 1.315 123.985 122.820 -0.250 0.000 2.316 43 A HA 0.357 4.642 4.320 -0.059 0.000 0.311 43 A C -0.644 176.877 177.584 -0.105 0.000 1.339 43 A CA -0.439 51.507 52.037 -0.151 0.000 0.960 43 A CB -0.422 18.431 19.000 -0.245 0.000 1.152 43 A HN 0.160 nan 8.150 nan 0.000 0.547 44 F N 2.676 122.650 119.950 0.040 0.000 2.600 44 F HA 0.115 4.607 4.527 -0.059 0.000 0.345 44 F C 1.101 176.917 175.800 0.027 0.000 1.271 44 F CA 0.386 58.416 58.000 0.050 0.000 1.138 44 F CB 0.101 39.132 39.000 0.052 0.000 1.449 44 F HN 0.474 nan 8.300 nan 0.000 0.645 45 T N 3.096 117.727 114.554 0.128 0.000 2.831 45 T HA -0.008 4.307 4.350 -0.059 0.000 0.291 45 T C 1.039 175.770 174.700 0.052 0.000 0.981 45 T CA 0.079 62.204 62.100 0.042 0.000 1.174 45 T CB 0.516 69.300 68.868 -0.139 0.000 0.929 45 T HN 0.486 nan 8.240 nan 0.000 0.532 46 E N 1.380 121.624 120.200 0.073 0.000 2.572 46 E HA 0.237 4.552 4.350 -0.059 0.000 0.220 46 E C 0.828 177.503 176.600 0.124 0.000 0.945 46 E CA -0.019 56.423 56.400 0.069 0.000 1.070 46 E CB 1.347 31.089 29.700 0.070 0.000 1.090 46 E HN 0.767 nan 8.360 nan 0.000 0.506 47 G N 1.056 109.957 108.800 0.169 0.000 2.755 47 G HA2 0.492 4.417 3.960 -0.059 0.000 0.297 47 G HA3 0.492 4.417 3.960 -0.059 0.000 0.297 47 G C -2.025 173.081 174.900 0.343 0.000 1.441 47 G CA -0.594 44.664 45.100 0.263 0.000 0.964 47 G HN -0.040 nan 8.290 nan 0.000 0.540 48 F N 2.584 122.637 119.950 0.172 0.000 2.670 48 F HA 0.723 5.213 4.527 -0.060 0.000 0.332 48 F C -1.566 174.384 175.800 0.249 0.000 1.179 48 F CA -1.890 56.156 58.000 0.076 0.000 1.076 48 F CB 1.248 40.232 39.000 -0.026 0.000 1.322 48 F HN 0.726 nan 8.300 nan 0.000 0.515 49 F N 4.610 124.449 119.950 -0.185 0.000 2.685 49 F HA 0.676 5.167 4.527 -0.060 0.000 0.315 49 F C -2.325 173.461 175.800 -0.023 0.000 1.126 49 F CA -1.595 56.339 58.000 -0.109 0.000 0.950 49 F CB 1.275 40.345 39.000 0.116 0.000 1.360 49 F HN 0.452 nan 8.300 nan 0.000 0.469 50 Y N 2.095 122.566 120.300 0.285 0.000 2.341 50 Y HA 0.770 5.285 4.550 -0.058 0.000 0.337 50 Y C -0.750 175.422 175.900 0.452 0.000 1.014 50 Y CA -0.961 57.317 58.100 0.297 0.000 1.111 50 Y CB 1.304 39.922 38.460 0.263 0.000 1.194 50 Y HN 0.931 nan 8.280 nan 0.000 0.462 51 R N 4.361 124.833 120.500 -0.047 0.000 2.561 51 R HA 0.267 4.571 4.340 -0.059 0.000 0.266 51 R C -0.917 175.311 176.300 -0.119 0.000 1.091 51 R CA -0.467 55.675 56.100 0.070 0.000 0.927 51 R CB 0.814 31.320 30.300 0.345 0.000 1.240 51 R HN 0.904 nan 8.270 nan 0.000 0.449 52 N N 2.045 120.702 118.700 -0.073 0.000 2.725 52 N HA -0.202 4.503 4.740 -0.059 0.000 0.249 52 N C 0.543 176.044 175.510 -0.015 0.000 1.103 52 N CA 1.919 54.977 53.050 0.013 0.000 0.707 52 N CB -1.191 37.355 38.487 0.098 0.000 1.043 52 N HN 1.070 nan 8.380 nan 0.000 0.553 53 G N -2.922 105.672 108.800 -0.344 0.000 2.176 53 G HA2 -0.351 3.574 3.960 -0.059 0.000 0.253 53 G HA3 -0.351 3.574 3.960 -0.059 0.000 0.253 53 G C -0.135 174.321 174.900 -0.740 0.000 0.979 53 G CA 0.576 45.464 45.100 -0.353 0.000 0.641 53 G HN 0.497 nan 8.290 nan 0.000 0.530 54 Y N -1.047 118.855 120.300 -0.663 0.000 2.598 54 Y HA 0.745 5.260 4.550 -0.058 0.000 0.340 54 Y C 0.233 175.800 175.900 -0.554 0.000 1.038 54 Y CA -1.418 56.323 58.100 -0.598 0.000 1.100 54 Y CB 1.070 39.236 38.460 -0.490 0.000 1.281 54 Y HN -0.023 nan 8.280 nan 0.000 0.488 55 F N 0.873 120.644 119.950 -0.299 0.000 2.384 55 F HA 0.328 4.819 4.527 -0.059 0.000 0.338 55 F C -0.689 174.816 175.800 -0.491 0.000 1.103 55 F CA -1.244 56.562 58.000 -0.324 0.000 1.157 55 F CB 0.191 39.122 39.000 -0.115 0.000 1.167 55 F HN 0.260 nan 8.300 nan 0.000 0.529 56 Y N 0.861 120.938 120.300 -0.371 0.000 2.341 56 Y HA 0.423 4.937 4.550 -0.059 0.000 0.338 56 Y C -0.117 175.572 175.900 -0.352 0.000 0.965 56 Y CA -0.729 57.058 58.100 -0.522 0.000 1.108 56 Y CB 1.800 39.597 38.460 -1.104 0.000 1.180 56 Y HN 0.540 nan 8.280 nan 0.000 0.458 57 E N 1.564 121.771 120.200 0.011 0.000 2.256 57 E HA 0.407 4.722 4.350 -0.059 0.000 0.268 57 E C -1.374 175.264 176.600 0.063 0.000 0.877 57 E CA -0.615 55.861 56.400 0.126 0.000 0.757 57 E CB 1.586 31.389 29.700 0.171 0.000 1.183 57 E HN 0.492 nan 8.360 nan 0.000 0.418 58 S N 2.922 118.681 115.700 0.098 0.000 2.438 58 S HA 0.438 4.872 4.470 -0.059 0.000 0.293 58 S C -0.866 173.754 174.600 0.033 0.000 1.141 58 S CA -0.186 58.044 58.200 0.051 0.000 1.080 58 S CB 1.228 64.498 63.200 0.116 0.000 0.978 58 S HN 0.462 nan 8.310 nan 0.000 0.479 59 T N 3.348 117.889 114.554 -0.023 0.000 2.952 59 T HA 0.626 4.941 4.350 -0.059 0.000 0.305 59 T C 0.039 174.718 174.700 -0.036 0.000 1.064 59 T CA -0.296 61.812 62.100 0.012 0.000 1.008 59 T CB 1.093 69.980 68.868 0.032 0.000 1.078 59 T HN 0.808 nan 8.240 nan 0.000 0.459 60 G N 3.251 112.103 108.800 0.088 0.000 2.403 60 G HA2 0.603 4.528 3.960 -0.059 0.000 0.259 60 G HA3 0.603 4.528 3.960 -0.059 0.000 0.259 60 G C -0.875 174.191 174.900 0.277 0.000 1.244 60 G CA -0.371 44.822 45.100 0.155 0.000 0.849 60 G HN 0.763 nan 8.290 nan 0.000 0.532 61 L N 2.385 123.714 121.223 0.176 0.000 2.457 61 L HA 0.233 4.538 4.340 -0.059 0.000 0.266 61 L C 0.215 177.180 176.870 0.157 0.000 0.979 61 L CA -0.983 53.959 54.840 0.169 0.000 0.857 61 L CB 1.641 43.731 42.059 0.053 0.000 1.213 61 L HN 0.649 nan 8.230 nan 0.000 0.418 62 N N 2.942 121.773 118.700 0.218 0.000 2.689 62 N HA -0.228 4.477 4.740 -0.059 0.000 0.263 62 N C 0.908 176.473 175.510 0.092 0.000 0.987 62 N CA 1.486 54.621 53.050 0.143 0.000 0.782 62 N CB -0.464 38.084 38.487 0.101 0.000 0.903 62 N HN 1.064 nan 8.380 nan 0.000 0.547 63 G N -1.370 107.483 108.800 0.089 0.000 2.217 63 G HA2 -0.282 3.642 3.960 -0.059 0.000 0.246 63 G HA3 -0.282 3.642 3.960 -0.059 0.000 0.246 63 G C 0.178 175.193 174.900 0.193 0.000 0.990 63 G CA 0.495 45.650 45.100 0.090 0.000 0.627 63 G HN 0.601 nan 8.290 nan 0.000 0.522 64 R N -0.016 120.580 120.500 0.159 0.000 2.939 64 R HA 0.823 5.128 4.340 -0.059 0.000 0.254 64 R C -0.505 175.730 176.300 -0.108 0.000 1.123 64 R CA 0.016 56.161 56.100 0.076 0.000 1.020 64 R CB 1.402 31.721 30.300 0.031 0.000 1.206 64 R HN 0.479 nan 8.270 nan 0.000 0.491 65 S N -0.357 115.180 115.700 -0.271 0.000 2.526 65 S HA 0.692 5.127 4.470 -0.059 0.000 0.293 65 S C -1.061 173.393 174.600 -0.244 0.000 1.092 65 S CA -0.331 57.580 58.200 -0.481 0.000 0.980 65 S CB 1.309 63.931 63.200 -0.964 0.000 1.048 65 S HN 0.455 nan 8.310 nan 0.000 0.483 66 S N 2.813 118.388 115.700 -0.209 0.000 2.595 66 S HA 0.684 5.118 4.470 -0.059 0.000 0.281 66 S C -1.380 173.117 174.600 -0.171 0.000 1.117 66 S CA -0.713 57.388 58.200 -0.166 0.000 0.873 66 S CB 1.142 64.268 63.200 -0.123 0.000 1.108 66 S HN 0.691 nan 8.310 nan 0.000 0.477 67 I N 2.962 123.399 120.570 -0.221 0.000 2.378 67 I HA 0.493 4.628 4.170 -0.059 0.000 0.291 67 I C 0.046 176.065 176.117 -0.164 0.000 0.992 67 I CA -0.682 60.487 61.300 -0.218 0.000 1.154 67 I CB 1.402 39.140 38.000 -0.436 0.000 1.315 67 I HN 0.721 nan 8.210 nan 0.000 0.448 68 R N 3.927 124.364 120.500 -0.105 0.000 2.744 68 R HA 0.660 4.965 4.340 -0.059 0.000 0.279 68 R C -0.836 175.351 176.300 -0.187 0.000 0.977 68 R CA -1.041 54.986 56.100 -0.122 0.000 0.906 68 R CB 2.406 32.644 30.300 -0.104 0.000 1.197 68 R HN 0.442 nan 8.270 nan 0.000 0.463 69 K N 2.350 122.574 120.400 -0.294 0.000 2.211 69 K HA 0.358 4.642 4.320 -0.059 0.000 0.275 69 K C -1.239 175.162 176.600 -0.332 0.000 1.024 69 K CA -0.627 55.303 56.287 -0.595 0.000 0.887 69 K CB 1.469 33.587 32.500 -0.636 0.000 1.084 69 K HN 0.475 nan 8.250 nan 0.000 0.463 70 V N 3.689 123.460 119.914 -0.239 0.000 2.531 70 V HA 0.080 4.165 4.120 -0.059 0.000 0.301 70 V C -0.657 175.444 176.094 0.012 0.000 1.034 70 V CA -1.024 61.249 62.300 -0.045 0.000 0.865 70 V CB 1.649 33.521 31.823 0.081 0.000 0.995 70 V HN 0.878 nan 8.190 nan 0.000 0.424 71 D N 3.048 123.461 120.400 0.022 0.000 2.434 71 D HA 0.157 4.761 4.640 -0.059 0.000 0.252 71 D C 1.099 177.202 176.300 -0.328 0.000 1.185 71 D CA 0.263 54.194 54.000 -0.115 0.000 0.886 71 D CB 0.805 41.577 40.800 -0.046 0.000 1.148 71 D HN 0.454 nan 8.370 nan 0.000 0.483 72 I N 2.873 123.030 120.570 -0.689 0.000 2.142 72 I HA -0.241 3.894 4.170 -0.059 0.000 0.240 72 I C 2.053 177.797 176.117 -0.621 0.000 1.078 72 I CA 1.162 61.908 61.300 -0.924 0.000 1.343 72 I CB -0.233 36.979 38.000 -1.313 0.000 1.046 72 I HN 0.588 nan 8.210 nan 0.000 0.405 73 E N 0.356 120.240 120.200 -0.526 0.000 2.110 73 E HA -0.190 4.125 4.350 -0.059 0.000 0.193 73 E C 2.143 178.726 176.600 -0.027 0.000 0.988 73 E CA 1.758 58.000 56.400 -0.263 0.000 0.804 73 E CB -0.001 29.588 29.700 -0.185 0.000 0.745 73 E HN 0.539 nan 8.360 nan 0.000 0.458 74 S N -1.689 113.971 115.700 -0.065 0.000 2.505 74 S HA 0.209 4.644 4.470 -0.059 0.000 0.216 74 S C 1.662 176.269 174.600 0.011 0.000 1.018 74 S CA 0.332 58.527 58.200 -0.009 0.000 0.911 74 S CB 0.869 64.052 63.200 -0.029 0.000 0.818 74 S HN 0.320 nan 8.310 nan 0.000 0.497 75 G N 1.630 110.436 108.800 0.010 0.000 2.166 75 G HA2 -0.287 3.638 3.960 -0.059 0.000 0.260 75 G HA3 -0.287 3.638 3.960 -0.059 0.000 0.260 75 G C -0.073 174.828 174.900 0.001 0.000 0.986 75 G CA 0.590 45.719 45.100 0.048 0.000 0.683 75 G HN 0.617 nan 8.290 nan 0.000 0.527 76 K N 0.498 120.886 120.400 -0.019 0.000 2.118 76 K HA 0.496 4.781 4.320 -0.059 0.000 0.264 76 K C 0.336 176.911 176.600 -0.041 0.000 1.000 76 K CA -0.262 56.005 56.287 -0.034 0.000 0.929 76 K CB 0.847 33.327 32.500 -0.033 0.000 1.021 76 K HN 0.077 nan 8.250 nan 0.000 0.463 77 T N 2.510 117.029 114.554 -0.058 0.000 2.869 77 T HA 0.130 4.445 4.350 -0.059 0.000 0.295 77 T C 0.941 175.587 174.700 -0.090 0.000 0.987 77 T CA -0.311 61.741 62.100 -0.080 0.000 1.109 77 T CB 0.588 69.406 68.868 -0.083 0.000 0.932 77 T HN 0.319 nan 8.240 nan 0.000 0.518 78 L N 1.882 123.029 121.223 -0.128 0.000 2.470 78 L HA 0.363 4.668 4.340 -0.059 0.000 0.219 78 L C 0.861 177.645 176.870 -0.142 0.000 1.071 78 L CA 0.786 55.539 54.840 -0.145 0.000 0.850 78 L CB 0.186 42.114 42.059 -0.219 0.000 1.040 78 L HN 0.591 nan 8.230 nan 0.000 0.475 79 Q N -0.152 119.558 119.800 -0.151 0.000 2.352 79 Q HA 0.455 4.759 4.340 -0.059 0.000 0.270 79 Q C -1.589 174.336 176.000 -0.125 0.000 1.006 79 Q CA -0.447 55.279 55.803 -0.128 0.000 0.880 79 Q CB 1.945 30.603 28.738 -0.134 0.000 1.392 79 Q HN 0.073 nan 8.270 nan 0.000 0.401 80 Q N 3.585 123.318 119.800 -0.111 0.000 2.353 80 Q HA 0.585 4.890 4.340 -0.059 0.000 0.275 80 Q C -1.631 174.293 176.000 -0.127 0.000 1.029 80 Q CA -0.649 55.081 55.803 -0.121 0.000 0.848 80 Q CB 1.902 30.577 28.738 -0.104 0.000 1.390 80 Q HN 0.751 nan 8.270 nan 0.000 0.401 81 I N -0.864 119.603 120.570 -0.172 0.000 2.603 81 I HA 0.664 4.798 4.170 -0.059 0.000 0.300 81 I C -0.871 175.148 176.117 -0.163 0.000 1.017 81 I CA -0.777 60.418 61.300 -0.174 0.000 1.098 81 I CB 2.087 39.941 38.000 -0.244 0.000 1.279 81 I HN 0.629 nan 8.210 nan 0.000 0.437 82 E N 5.959 126.092 120.200 -0.112 0.000 2.133 82 E HA 0.462 4.777 4.350 -0.059 0.000 0.274 82 E C -1.132 175.429 176.600 -0.064 0.000 0.930 82 E CA -0.789 55.557 56.400 -0.088 0.000 0.770 82 E CB 1.525 31.192 29.700 -0.055 0.000 1.104 82 E HN 0.662 nan 8.360 nan 0.000 0.403 83 L N 3.058 124.246 121.223 -0.058 0.000 2.467 83 L HA 0.248 4.552 4.340 -0.059 0.000 0.270 83 L C 1.210 178.130 176.870 0.084 0.000 1.205 83 L CA -0.221 54.624 54.840 0.009 0.000 0.828 83 L CB 0.355 42.446 42.059 0.053 0.000 1.101 83 L HN 0.717 nan 8.230 nan 0.000 0.479 84 G N 1.142 110.047 108.800 0.175 0.000 2.474 84 G HA2 -0.069 3.856 3.960 -0.059 0.000 0.233 84 G HA3 -0.069 3.856 3.960 -0.059 0.000 0.233 84 G C 0.937 175.921 174.900 0.139 0.000 1.278 84 G CA -0.317 44.897 45.100 0.191 0.000 0.861 84 G HN 0.923 nan 8.290 nan 0.000 0.567 85 K N 1.107 121.541 120.400 0.056 0.000 2.281 85 K HA -0.106 4.179 4.320 -0.059 0.000 0.203 85 K C 1.968 178.557 176.600 -0.018 0.000 1.046 85 K CA 0.949 57.258 56.287 0.036 0.000 0.938 85 K CB 0.044 32.558 32.500 0.023 0.000 0.737 85 K HN 0.428 nan 8.250 nan 0.000 0.458 86 R N 0.111 120.498 120.500 -0.188 0.000 2.189 86 R HA 0.017 4.322 4.340 -0.059 0.000 0.218 86 R C 0.030 176.054 176.300 -0.459 0.000 1.074 86 R CA 0.733 56.576 56.100 -0.429 0.000 0.991 86 R CB -0.020 29.829 30.300 -0.751 0.000 0.883 86 R HN 0.266 nan 8.270 nan 0.000 0.457 87 Y N -1.132 119.290 120.300 0.203 0.000 2.446 87 Y HA 0.361 4.876 4.550 -0.059 0.000 0.338 87 Y C -0.626 175.459 175.900 0.309 0.000 1.055 87 Y CA -1.251 57.016 58.100 0.278 0.000 1.101 87 Y CB 1.388 40.047 38.460 0.331 0.000 1.221 87 Y HN -0.211 nan 8.280 nan 0.000 0.460 88 F N 1.481 121.660 119.950 0.381 0.000 2.539 88 F HA 0.671 5.162 4.527 -0.060 0.000 0.328 88 F C 0.301 176.271 175.800 0.282 0.000 1.148 88 F CA -0.926 57.231 58.000 0.261 0.000 0.940 88 F CB 1.140 40.260 39.000 0.201 0.000 1.194 88 F HN 0.600 nan 8.300 nan 0.000 0.438 89 G N 4.569 113.324 108.800 -0.075 0.000 2.483 89 G HA2 0.435 4.359 3.960 -0.059 0.000 0.248 89 G HA3 0.435 4.359 3.960 -0.059 0.000 0.248 89 G C -0.307 174.695 174.900 0.170 0.000 1.248 89 G CA -0.236 44.945 45.100 0.135 0.000 0.838 89 G HN 0.617 nan 8.290 nan 0.000 0.566 90 E N 0.637 120.991 120.200 0.257 0.000 4.236 90 E HA 0.337 4.652 4.350 -0.059 0.000 0.249 90 E C 1.153 177.885 176.600 0.219 0.000 0.928 90 E CA -0.383 56.143 56.400 0.211 0.000 1.368 90 E CB -0.480 29.351 29.700 0.218 0.000 1.964 90 E HN 0.571 nan 8.360 nan 0.000 0.435 91 G N 1.406 110.341 108.800 0.224 0.000 2.484 91 G HA2 0.389 4.314 3.960 -0.059 0.000 0.235 91 G HA3 0.389 4.314 3.960 -0.059 0.000 0.235 91 G C 0.251 175.337 174.900 0.310 0.000 1.282 91 G CA 0.134 45.383 45.100 0.248 0.000 0.857 91 G HN 0.303 nan 8.290 nan 0.000 0.571 92 I N -1.568 119.224 120.570 0.370 0.000 2.828 92 I HA 0.859 4.993 4.170 -0.059 0.000 0.302 92 I C -0.472 175.921 176.117 0.459 0.000 1.101 92 I CA -1.082 60.497 61.300 0.465 0.000 1.031 92 I CB 2.605 40.933 38.000 0.547 0.000 1.231 92 I HN 0.526 nan 8.210 nan 0.000 0.427 93 S N 2.317 118.173 115.700 0.261 0.000 2.537 93 S HA 0.329 4.764 4.470 -0.059 0.000 0.270 93 S C -1.429 172.962 174.600 -0.349 0.000 1.142 93 S CA -0.774 57.315 58.200 -0.184 0.000 0.870 93 S CB 1.414 64.643 63.200 0.050 0.000 1.112 93 S HN 0.918 nan 8.310 nan 0.000 0.466 94 D N 2.587 122.453 120.400 -0.889 0.000 2.382 94 D HA 0.095 4.699 4.640 -0.059 0.000 0.240 94 D C -0.525 175.660 176.300 -0.191 0.000 1.146 94 D CA -0.181 53.565 54.000 -0.423 0.000 0.897 94 D CB 0.539 41.085 40.800 -0.423 0.000 1.197 94 D HN 0.592 nan 8.370 nan 0.000 0.432 95 W N 2.317 123.411 121.300 -0.344 0.000 3.216 95 W HA 0.187 4.811 4.660 -0.060 0.000 0.335 95 W C -0.083 176.277 176.519 -0.265 0.000 1.077 95 W CA -0.663 56.433 57.345 -0.416 0.000 1.252 95 W CB 0.781 30.049 29.460 -0.320 0.000 1.312 95 W HN 0.690 nan 8.180 nan 0.000 0.446 96 K N 1.711 121.524 120.400 -0.978 0.000 1.721 96 K HA -0.319 3.966 4.320 -0.059 0.000 0.121 96 K C 0.581 177.014 176.600 -0.279 0.000 1.152 96 K CA 2.419 58.355 56.287 -0.585 0.000 0.360 96 K CB -1.180 31.028 32.500 -0.486 0.000 0.626 96 K HN 0.581 nan 8.250 nan 0.000 0.878 97 D N 1.706 122.013 120.400 -0.155 0.000 2.491 97 D HA 0.120 4.725 4.640 -0.059 0.000 0.228 97 D C -0.279 176.007 176.300 -0.022 0.000 1.183 97 D CA 0.159 54.111 54.000 -0.080 0.000 0.827 97 D CB 0.258 41.025 40.800 -0.055 0.000 0.989 97 D HN 0.130 nan 8.370 nan 0.000 0.494 98 K N 0.264 120.660 120.400 -0.006 0.000 2.350 98 K HA 0.573 4.858 4.320 -0.059 0.000 0.241 98 K C -0.151 176.504 176.600 0.092 0.000 0.994 98 K CA -0.820 55.512 56.287 0.075 0.000 0.839 98 K CB 2.425 34.993 32.500 0.112 0.000 1.244 98 K HN 0.015 nan 8.250 nan 0.000 0.443 99 I N 1.223 121.920 120.570 0.212 0.000 2.474 99 I HA 0.317 4.451 4.170 -0.059 0.000 0.294 99 I C -0.544 175.815 176.117 0.404 0.000 1.005 99 I CA -1.242 60.241 61.300 0.305 0.000 1.113 99 I CB 2.084 40.326 38.000 0.402 0.000 1.289 99 I HN 0.039 nan 8.210 nan 0.000 0.436 100 V N 4.081 124.191 119.914 0.327 0.000 2.513 100 V HA 0.791 4.876 4.120 -0.059 0.000 0.299 100 V C 0.301 176.655 176.094 0.433 0.000 1.035 100 V CA -0.458 62.011 62.300 0.281 0.000 0.889 100 V CB 1.712 33.611 31.823 0.126 0.000 0.988 100 V HN 0.922 nan 8.190 nan 0.000 0.440 101 G N 3.397 112.459 108.800 0.437 0.000 2.571 101 G HA2 0.735 4.660 3.960 -0.059 0.000 0.304 101 G HA3 0.735 4.660 3.960 -0.059 0.000 0.304 101 G C -1.218 173.893 174.900 0.352 0.000 1.314 101 G CA -0.691 44.737 45.100 0.547 0.000 0.975 101 G HN 0.579 nan 8.290 nan 0.000 0.485 102 L N 0.447 121.863 121.223 0.322 0.000 2.416 102 L HA 0.770 5.075 4.340 -0.059 0.000 0.263 102 L C 0.913 177.980 176.870 0.328 0.000 1.065 102 L CA -0.890 54.107 54.840 0.262 0.000 0.798 102 L CB 2.049 44.208 42.059 0.167 0.000 1.267 102 L HN 0.709 nan 8.230 nan 0.000 0.467 103 T N -4.709 110.064 114.554 0.365 0.000 2.916 103 T HA 0.221 4.536 4.350 -0.059 0.000 0.292 103 T C 0.097 175.067 174.700 0.450 0.000 1.064 103 T CA -0.685 61.653 62.100 0.395 0.000 1.011 103 T CB 1.730 70.793 68.868 0.326 0.000 1.152 103 T HN 0.657 nan 8.240 nan 0.000 0.510 104 W N 1.423 122.878 121.300 0.258 0.000 2.413 104 W HA 0.266 4.890 4.660 -0.059 0.000 0.315 104 W C 1.300 177.892 176.519 0.121 0.000 1.186 104 W CA 1.201 58.635 57.345 0.148 0.000 1.326 104 W CB -0.039 29.489 29.460 0.113 0.000 1.153 104 W HN 0.531 nan 8.180 nan 0.000 0.489 105 K N -0.395 120.065 120.400 0.101 0.000 2.520 105 K HA 0.167 4.452 4.320 -0.059 0.000 0.206 105 K C 0.837 177.421 176.600 -0.028 0.000 1.122 105 K CA 0.134 56.345 56.287 -0.126 0.000 1.045 105 K CB -0.206 32.084 32.500 -0.350 0.000 0.932 105 K HN 0.189 nan 8.250 nan 0.000 0.571 106 N N 0.664 119.397 118.700 0.056 0.000 2.446 106 N HA -0.020 4.684 4.740 -0.059 0.000 0.179 106 N C 0.976 176.387 175.510 -0.165 0.000 1.054 106 N CA 0.906 53.963 53.050 0.013 0.000 0.905 106 N CB 0.294 38.879 38.487 0.165 0.000 0.973 106 N HN 0.284 nan 8.380 nan 0.000 0.448 107 G N 0.305 108.942 108.800 -0.271 0.000 2.225 107 G HA2 -0.244 3.681 3.960 -0.059 0.000 0.267 107 G HA3 -0.244 3.681 3.960 -0.059 0.000 0.267 107 G C -0.315 173.926 174.900 -1.098 0.000 1.024 107 G CA 1.098 45.833 45.100 -0.609 0.000 0.784 107 G HN 0.370 nan 8.290 nan 0.000 0.507 108 L N -3.926 116.684 121.223 -1.022 0.000 2.409 108 L HA 1.087 5.392 4.340 -0.059 0.000 0.255 108 L C 0.235 176.539 176.870 -0.942 0.000 1.027 108 L CA -0.650 53.544 54.840 -1.077 0.000 0.834 108 L CB 1.267 42.877 42.059 -0.748 0.000 1.426 108 L HN 0.696 nan 8.230 nan 0.000 0.411 109 G N -0.561 107.430 108.800 -1.349 0.000 2.818 109 G HA2 0.818 4.742 3.960 -0.059 0.000 0.286 109 G HA3 0.818 4.742 3.960 -0.059 0.000 0.286 109 G C -1.802 172.282 174.900 -1.361 0.000 1.364 109 G CA -0.736 43.619 45.100 -1.241 0.000 0.938 109 G HN 0.517 nan 8.290 nan 0.000 0.490 110 F N -1.315 118.412 119.950 -0.371 0.000 2.603 110 F HA 0.650 5.141 4.527 -0.059 0.000 0.317 110 F C -0.206 175.269 175.800 -0.542 0.000 1.066 110 F CA -0.965 56.682 58.000 -0.588 0.000 0.941 110 F CB 2.846 41.152 39.000 -1.158 0.000 1.291 110 F HN 0.262 nan 8.300 nan 0.000 0.472 111 V N 1.427 121.125 119.914 -0.360 0.000 2.531 111 V HA 0.374 4.459 4.120 -0.059 0.000 0.301 111 V C -1.191 174.714 176.094 -0.315 0.000 1.034 111 V CA -0.930 61.225 62.300 -0.242 0.000 0.865 111 V CB 1.742 33.529 31.823 -0.059 0.000 0.995 111 V HN 0.613 nan 8.190 nan 0.000 0.424 112 W N 1.859 123.238 121.300 0.131 0.000 2.689 112 W HA 0.472 5.096 4.660 -0.059 0.000 0.340 112 W C 0.035 176.586 176.519 0.054 0.000 1.060 112 W CA -0.917 56.475 57.345 0.079 0.000 1.218 112 W CB 1.545 31.045 29.460 0.067 0.000 1.410 112 W HN 0.553 nan 8.180 nan 0.000 0.528 113 N N 1.920 120.770 118.700 0.251 0.000 2.483 113 N HA 0.014 4.718 4.740 -0.059 0.000 0.264 113 N C 1.261 176.855 175.510 0.140 0.000 1.197 113 N CA -0.252 52.887 53.050 0.149 0.000 0.927 113 N CB 1.482 40.029 38.487 0.099 0.000 1.065 113 N HN 0.399 nan 8.380 nan 0.000 0.461 114 I N 2.532 123.152 120.570 0.084 0.000 2.394 114 I HA -0.230 3.905 4.170 -0.059 0.000 0.251 114 I C 2.590 178.738 176.117 0.052 0.000 1.136 114 I CA 1.089 62.417 61.300 0.047 0.000 1.425 114 I CB -0.003 37.980 38.000 -0.028 0.000 1.079 114 I HN 0.584 nan 8.210 nan 0.000 0.425 115 R N 0.731 121.254 120.500 0.039 0.000 2.080 115 R HA -0.182 4.123 4.340 -0.059 0.000 0.236 115 R C 1.053 177.366 176.300 0.021 0.000 1.137 115 R CA 2.068 58.182 56.100 0.024 0.000 0.943 115 R CB -0.071 30.237 30.300 0.013 0.000 0.846 115 R HN 0.384 nan 8.270 nan 0.000 0.431 116 N N -0.195 118.523 118.700 0.030 0.000 2.197 116 N HA 0.129 4.834 4.740 -0.059 0.000 0.228 116 N C -0.271 175.251 175.510 0.020 0.000 1.212 116 N CA 0.109 53.169 53.050 0.016 0.000 0.883 116 N CB 0.954 39.449 38.487 0.013 0.000 1.107 116 N HN 0.186 nan 8.380 nan 0.000 0.519 117 L N 0.457 121.708 121.223 0.047 0.000 3.843 117 L HA -0.274 4.030 4.340 -0.059 0.000 0.411 117 L C 0.495 177.435 176.870 0.116 0.000 1.205 117 L CA 0.469 55.326 54.840 0.029 0.000 0.945 117 L CB -1.520 40.454 42.059 -0.141 0.000 1.929 117 L HN 0.192 nan 8.230 nan 0.000 0.934 118 R N 1.664 122.262 120.500 0.163 0.000 2.442 118 R HA 0.178 4.483 4.340 -0.059 0.000 0.291 118 R C 0.535 177.015 176.300 0.300 0.000 1.069 118 R CA -0.177 56.032 56.100 0.181 0.000 1.022 118 R CB 0.682 31.045 30.300 0.106 0.000 0.976 118 R HN 0.268 nan 8.270 nan 0.000 0.443 119 Q N 3.496 123.478 119.800 0.304 0.000 2.313 119 Q HA 0.102 4.407 4.340 -0.059 0.000 0.266 119 Q C 0.361 176.389 176.000 0.045 0.000 0.989 119 Q CA -0.260 55.627 55.803 0.140 0.000 0.890 119 Q CB 1.159 29.913 28.738 0.026 0.000 1.200 119 Q HN 0.680 nan 8.270 nan 0.000 0.396 120 V N 0.943 120.854 119.914 -0.005 0.000 3.612 120 V HA 0.469 4.553 4.120 -0.059 0.000 0.268 120 V C 0.260 176.352 176.094 -0.003 0.000 1.365 120 V CA -0.019 62.287 62.300 0.010 0.000 1.044 120 V CB 0.389 32.228 31.823 0.027 0.000 0.820 120 V HN 0.767 nan 8.190 nan 0.000 0.444 121 R N -0.334 120.152 120.500 -0.023 0.000 2.629 121 R HA 0.619 4.924 4.340 -0.059 0.000 0.266 121 R C -1.591 174.731 176.300 0.038 0.000 1.051 121 R CA 0.102 56.208 56.100 0.010 0.000 0.895 121 R CB 2.155 32.460 30.300 0.008 0.000 1.246 121 R HN 0.256 nan 8.270 nan 0.000 0.459 122 S N 2.694 118.416 115.700 0.037 0.000 2.536 122 S HA 0.822 5.256 4.470 -0.059 0.000 0.298 122 S C -1.365 173.235 174.600 -0.001 0.000 1.083 122 S CA -0.652 57.499 58.200 -0.081 0.000 0.995 122 S CB 0.811 63.917 63.200 -0.155 0.000 1.058 122 S HN 0.402 nan 8.310 nan 0.000 0.488 123 F N 1.651 121.443 119.950 -0.263 0.000 2.601 123 F HA 0.685 5.176 4.527 -0.059 0.000 0.309 123 F C -0.570 175.104 175.800 -0.210 0.000 1.089 123 F CA -1.162 56.732 58.000 -0.177 0.000 0.940 123 F CB 0.882 39.812 39.000 -0.116 0.000 1.273 123 F HN 0.313 nan 8.300 nan 0.000 0.450 124 N N 1.529 120.165 118.700 -0.107 0.000 2.508 124 N HA 0.458 5.162 4.740 -0.059 0.000 0.285 124 N C -1.292 174.190 175.510 -0.048 0.000 1.144 124 N CA -0.391 52.507 53.050 -0.254 0.000 0.978 124 N CB 1.391 39.780 38.487 -0.163 0.000 1.180 124 N HN 0.873 nan 8.380 nan 0.000 0.484 125 Y N -2.552 117.698 120.300 -0.083 0.000 2.644 125 Y HA 0.498 5.013 4.550 -0.058 0.000 0.338 125 Y C -0.722 175.164 175.900 -0.023 0.000 1.119 125 Y CA -1.484 56.615 58.100 -0.002 0.000 1.060 125 Y CB 0.771 39.258 38.460 0.044 0.000 1.294 125 Y HN 0.251 nan 8.280 nan 0.000 0.472 126 D N 0.769 121.328 120.400 0.264 0.000 2.350 126 D HA 0.439 5.044 4.640 -0.059 0.000 0.249 126 D C 0.847 177.276 176.300 0.215 0.000 1.119 126 D CA 2.008 56.099 54.000 0.152 0.000 0.886 126 D CB 1.140 41.995 40.800 0.092 0.000 1.195 126 D HN 1.104 nan 8.370 nan 0.000 0.437 127 G N 3.475 112.346 108.800 0.118 0.000 2.574 127 G HA2 -0.257 3.668 3.960 -0.059 0.000 0.286 127 G HA3 -0.257 3.668 3.960 -0.059 0.000 0.286 127 G C -0.088 174.937 174.900 0.207 0.000 1.212 127 G CA 0.225 45.390 45.100 0.108 0.000 0.979 127 G HN 0.628 nan 8.290 nan 0.000 0.557 128 E N -0.000 120.315 120.200 0.192 0.000 2.243 128 E HA 0.572 4.887 4.350 -0.059 0.000 0.260 128 E C 0.092 176.849 176.600 0.261 0.000 0.985 128 E CA -0.286 56.292 56.400 0.296 0.000 0.858 128 E CB 1.724 31.605 29.700 0.302 0.000 1.210 128 E HN 0.953 nan 8.360 nan 0.000 0.411 129 G N 0.514 109.529 108.800 0.358 0.000 2.737 129 G HA2 0.341 4.266 3.960 -0.059 0.000 0.290 129 G HA3 0.341 4.266 3.960 -0.059 0.000 0.290 129 G C -1.221 173.938 174.900 0.432 0.000 1.482 129 G CA -0.433 44.744 45.100 0.127 0.000 1.017 129 G HN 0.452 nan 8.290 nan 0.000 0.529 130 W N 2.559 123.851 121.300 -0.014 0.000 3.942 130 W HA 0.516 5.140 4.660 -0.061 0.000 0.234 130 W C 1.412 177.950 176.519 0.032 0.000 2.184 130 W CA 0.739 58.091 57.345 0.011 0.000 2.184 130 W CB -0.341 29.093 29.460 -0.042 0.000 1.620 130 W HN 0.688 nan 8.180 nan 0.000 0.510 131 G N 1.023 109.998 108.800 0.292 0.000 2.476 131 G HA2 0.513 4.438 3.960 -0.059 0.000 0.286 131 G HA3 0.513 4.438 3.960 -0.059 0.000 0.286 131 G C -1.857 173.128 174.900 0.141 0.000 1.177 131 G CA -0.247 44.973 45.100 0.200 0.000 0.870 131 G HN 0.086 nan 8.290 nan 0.000 0.528 132 L N 0.310 121.628 121.223 0.158 0.000 2.482 132 L HA 0.776 5.081 4.340 -0.059 0.000 0.263 132 L C -0.043 176.915 176.870 0.148 0.000 0.957 132 L CA -0.254 54.660 54.840 0.125 0.000 0.836 132 L CB 2.303 44.447 42.059 0.143 0.000 1.324 132 L HN 0.793 nan 8.230 nan 0.000 0.406 133 T N 1.395 116.014 114.554 0.109 0.000 2.618 133 T HA 0.784 5.099 4.350 -0.059 0.000 0.293 133 T C -1.809 172.977 174.700 0.144 0.000 1.093 133 T CA 0.152 62.325 62.100 0.122 0.000 1.061 133 T CB 0.875 69.824 68.868 0.136 0.000 1.498 133 T HN 1.009 nan 8.240 nan 0.000 0.494 134 H N 0.015 119.115 119.070 0.051 0.000 3.042 134 H HA 0.740 5.262 4.556 -0.058 0.000 0.346 134 H C -0.615 174.600 175.328 -0.188 0.000 1.294 134 H CA -0.869 55.185 56.048 0.010 0.000 1.141 134 H CB 0.665 30.550 29.762 0.206 0.000 1.872 134 H HN 0.661 nan 8.280 nan 0.000 0.541 135 N N 0.072 118.608 118.700 -0.274 0.000 3.124 135 N HA 0.125 4.829 4.740 -0.059 0.000 0.350 135 N C 0.433 175.904 175.510 -0.066 0.000 1.411 135 N CA -0.037 52.545 53.050 -0.780 0.000 0.729 135 N CB -0.287 37.130 38.487 -1.783 0.000 1.379 135 N HN 0.759 nan 8.380 nan 0.000 0.599 136 D N -1.492 118.809 120.400 -0.166 0.000 2.264 136 D HA -0.143 4.462 4.640 -0.059 0.000 0.208 136 D C 0.937 177.258 176.300 0.035 0.000 0.966 136 D CA 1.539 55.517 54.000 -0.037 0.000 0.864 136 D CB -0.095 40.676 40.800 -0.047 0.000 0.933 136 D HN 0.677 nan 8.370 nan 0.000 0.499 137 Q N -1.797 117.967 119.800 -0.061 0.000 2.422 137 Q HA 0.159 4.464 4.340 -0.059 0.000 0.255 137 Q C -0.389 175.259 176.000 -0.586 0.000 0.864 137 Q CA 0.136 55.725 55.803 -0.356 0.000 0.968 137 Q CB 1.080 29.328 28.738 -0.817 0.000 1.130 137 Q HN 0.238 nan 8.270 nan 0.000 0.556 138 Y N -0.297 120.016 120.300 0.022 0.000 2.553 138 Y HA 0.424 4.939 4.550 -0.059 0.000 0.347 138 Y C -0.542 175.250 175.900 -0.180 0.000 1.019 138 Y CA -1.083 56.929 58.100 -0.147 0.000 1.032 138 Y CB 1.173 39.673 38.460 0.066 0.000 1.284 138 Y HN -0.129 nan 8.280 nan 0.000 0.466 139 L N 3.233 124.362 121.223 -0.157 0.000 2.418 139 L HA 0.482 4.786 4.340 -0.059 0.000 0.265 139 L C -0.668 176.139 176.870 -0.105 0.000 1.143 139 L CA -0.143 54.633 54.840 -0.107 0.000 0.809 139 L CB 0.578 42.507 42.059 -0.216 0.000 1.124 139 L HN 0.474 nan 8.230 nan 0.000 0.456 140 I N 3.556 124.047 120.570 -0.132 0.000 2.478 140 I HA 0.371 4.505 4.170 -0.059 0.000 0.287 140 I C -0.433 175.579 176.117 -0.175 0.000 1.042 140 I CA -0.404 60.712 61.300 -0.306 0.000 1.067 140 I CB 1.762 39.520 38.000 -0.403 0.000 1.233 140 I HN 0.578 nan 8.210 nan 0.000 0.431 141 M N 4.583 124.069 119.600 -0.191 0.000 2.393 141 M HA 0.731 5.176 4.480 -0.059 0.000 0.316 141 M C -0.607 175.625 176.300 -0.114 0.000 1.087 141 M CA -0.300 54.931 55.300 -0.115 0.000 0.937 141 M CB 2.171 34.691 32.600 -0.133 0.000 1.668 141 M HN 0.511 nan 8.290 nan 0.000 0.438 142 S N 0.566 116.233 115.700 -0.055 0.000 2.745 142 S HA 0.723 5.157 4.470 -0.059 0.000 0.292 142 S C -0.382 174.151 174.600 -0.110 0.000 1.133 142 S CA -0.112 58.044 58.200 -0.075 0.000 0.998 142 S CB 1.441 64.633 63.200 -0.014 0.000 1.087 142 S HN 0.889 nan 8.310 nan 0.000 0.551 143 D N -2.958 117.244 120.400 -0.329 0.000 2.640 143 D HA 0.247 4.851 4.640 -0.059 0.000 0.282 143 D C 0.981 176.319 176.300 -1.602 0.000 1.558 143 D CA 0.193 53.797 54.000 -0.660 0.000 0.820 143 D CB -0.509 40.100 40.800 -0.318 0.000 1.243 143 D HN 1.212 nan 8.370 nan 0.000 0.456 144 G N 0.214 108.051 108.800 -1.606 0.000 2.199 144 G HA2 -0.271 3.653 3.960 -0.059 0.000 0.254 144 G HA3 -0.271 3.653 3.960 -0.059 0.000 0.254 144 G C 0.560 175.010 174.900 -0.750 0.000 0.982 144 G CA 0.756 44.679 45.100 -1.961 0.000 0.632 144 G HN 0.991 nan 8.290 nan 0.000 0.529 145 T N -2.366 111.881 114.554 -0.512 0.000 2.910 145 T HA 0.689 5.003 4.350 -0.059 0.000 0.279 145 T C -1.442 173.162 174.700 -0.161 0.000 0.989 145 T CA -0.905 61.046 62.100 -0.247 0.000 0.968 145 T CB 2.339 71.097 68.868 -0.184 0.000 1.135 145 T HN -0.108 nan 8.240 nan 0.000 0.562 146 P HA 0.162 nan 4.420 nan 0.000 0.237 146 P C -0.236 177.037 177.300 -0.045 0.000 1.178 146 P CA 0.116 63.187 63.100 -0.050 0.000 0.766 146 P CB -0.029 31.657 31.700 -0.024 0.000 0.876 147 V N 1.217 121.091 119.914 -0.067 0.000 2.432 147 V HA 0.169 4.253 4.120 -0.059 0.000 0.275 147 V C 0.315 176.375 176.094 -0.058 0.000 1.043 147 V CA -0.409 61.864 62.300 -0.045 0.000 0.925 147 V CB 1.012 32.809 31.823 -0.045 0.000 0.985 147 V HN -0.052 nan 8.190 nan 0.000 0.466 148 L N 5.934 127.143 121.223 -0.024 0.000 2.325 148 L HA 0.656 4.960 4.340 -0.059 0.000 0.278 148 L C 0.104 176.955 176.870 -0.031 0.000 1.023 148 L CA -0.639 54.164 54.840 -0.062 0.000 0.811 148 L CB 1.705 43.717 42.059 -0.077 0.000 1.249 148 L HN 0.538 nan 8.230 nan 0.000 0.431 149 R N 2.105 122.541 120.500 -0.106 0.000 2.494 149 R HA 0.500 4.804 4.340 -0.059 0.000 0.305 149 R C -1.447 174.764 176.300 -0.149 0.000 0.959 149 R CA -0.513 55.563 56.100 -0.040 0.000 0.864 149 R CB 1.880 32.152 30.300 -0.047 0.000 1.159 149 R HN 0.328 nan 8.270 nan 0.000 0.446 150 F N 3.914 123.776 119.950 -0.147 0.000 2.391 150 F HA 0.334 4.825 4.527 -0.059 0.000 0.359 150 F C 0.214 175.880 175.800 -0.224 0.000 1.122 150 F CA -0.713 57.156 58.000 -0.218 0.000 1.120 150 F CB 0.872 39.607 39.000 -0.442 0.000 1.142 150 F HN 0.123 nan 8.300 nan 0.000 0.483 151 L N 2.686 123.893 121.223 -0.027 0.000 2.307 151 L HA 0.299 4.604 4.340 -0.059 0.000 0.282 151 L C -0.132 176.727 176.870 -0.019 0.000 1.051 151 L CA -0.840 53.960 54.840 -0.067 0.000 0.804 151 L CB 1.207 43.177 42.059 -0.148 0.000 1.197 151 L HN 0.520 nan 8.230 nan 0.000 0.431 152 D N 4.023 124.410 120.400 -0.022 0.000 2.450 152 D HA 0.059 4.664 4.640 -0.059 0.000 0.247 152 D C -1.661 174.485 176.300 -0.256 0.000 1.162 152 D CA -1.006 52.975 54.000 -0.032 0.000 0.879 152 D CB 1.222 42.004 40.800 -0.031 0.000 1.163 152 D HN 0.254 nan 8.370 nan 0.000 0.472 153 P HA -0.076 nan 4.420 nan 0.000 0.229 153 P C 0.618 177.618 177.300 -0.501 0.000 1.160 153 P CA 0.639 63.266 63.100 -0.789 0.000 0.777 153 P CB 0.325 31.118 31.700 -1.513 0.000 0.814 154 E N -0.248 119.780 120.200 -0.287 0.000 2.057 154 E HA -0.047 4.267 4.350 -0.059 0.000 0.190 154 E C 2.102 178.592 176.600 -0.184 0.000 0.969 154 E CA 1.532 57.822 56.400 -0.184 0.000 0.812 154 E CB -0.818 28.824 29.700 -0.097 0.000 0.777 154 E HN 0.301 nan 8.360 nan 0.000 0.455 155 S N 0.613 116.217 115.700 -0.159 0.000 2.461 155 S HA -0.012 4.422 4.470 -0.059 0.000 0.228 155 S C 1.300 175.792 174.600 -0.180 0.000 1.005 155 S CA 0.180 58.303 58.200 -0.129 0.000 0.942 155 S CB -0.289 62.864 63.200 -0.079 0.000 0.776 155 S HN 0.321 nan 8.310 nan 0.000 0.514 156 L N 1.688 122.747 121.223 -0.273 0.000 3.634 156 L HA -0.149 4.155 4.340 -0.059 0.000 0.423 156 L C 0.143 176.919 176.870 -0.157 0.000 1.253 156 L CA 0.474 55.084 54.840 -0.382 0.000 0.885 156 L CB -2.604 38.955 42.059 -0.835 0.000 1.789 156 L HN 0.713 nan 8.230 nan 0.000 0.904 157 T N -3.212 111.287 114.554 -0.092 0.000 2.908 157 T HA 0.765 5.080 4.350 -0.059 0.000 0.290 157 T C -2.758 171.925 174.700 -0.029 0.000 1.034 157 T CA -2.186 59.902 62.100 -0.020 0.000 1.010 157 T CB 2.580 71.441 68.868 -0.010 0.000 1.068 157 T HN -0.097 nan 8.240 nan 0.000 0.481 158 P HA 0.228 nan 4.420 nan 0.000 0.276 158 P C 0.961 178.240 177.300 -0.034 0.000 1.243 158 P CA -0.486 62.603 63.100 -0.018 0.000 0.768 158 P CB 0.927 32.627 31.700 -0.000 0.000 0.856 159 V N 0.913 120.786 119.914 -0.069 0.000 3.645 159 V HA 0.388 4.473 4.120 -0.059 0.000 0.275 159 V C 0.712 176.717 176.094 -0.149 0.000 1.356 159 V CA 0.505 62.746 62.300 -0.097 0.000 1.051 159 V CB -0.189 31.579 31.823 -0.092 0.000 0.828 159 V HN 0.335 nan 8.190 nan 0.000 0.441 160 R N 0.036 120.443 120.500 -0.154 0.000 2.651 160 R HA 0.681 4.986 4.340 -0.059 0.000 0.278 160 R C -1.468 174.848 176.300 0.026 0.000 1.010 160 R CA -0.089 55.915 56.100 -0.161 0.000 0.896 160 R CB 2.534 32.563 30.300 -0.452 0.000 1.211 160 R HN 0.385 nan 8.270 nan 0.000 0.456 161 T N 4.403 118.969 114.554 0.020 0.000 2.928 161 T HA 0.495 4.810 4.350 -0.059 0.000 0.296 161 T C -0.354 174.386 174.700 0.068 0.000 1.000 161 T CA -0.628 61.518 62.100 0.076 0.000 0.989 161 T CB 1.164 70.048 68.868 0.026 0.000 1.005 161 T HN 0.566 nan 8.240 nan 0.000 0.442 162 I N -0.560 120.084 120.570 0.123 0.000 2.785 162 I HA 0.821 4.956 4.170 -0.059 0.000 0.302 162 I C -0.816 175.339 176.117 0.064 0.000 1.069 162 I CA -0.868 60.489 61.300 0.095 0.000 1.045 162 I CB 2.587 40.679 38.000 0.153 0.000 1.236 162 I HN 0.350 nan 8.210 nan 0.000 0.429 163 T N 3.902 118.480 114.554 0.040 0.000 2.779 163 T HA 0.466 4.781 4.350 -0.059 0.000 0.280 163 T C -0.162 174.553 174.700 0.025 0.000 0.987 163 T CA -0.401 61.712 62.100 0.022 0.000 0.966 163 T CB 1.586 70.460 68.868 0.010 0.000 0.933 163 T HN 0.408 nan 8.240 nan 0.000 0.442 164 V N 4.635 124.560 119.914 0.018 0.000 2.498 164 V HA 0.577 4.662 4.120 -0.059 0.000 0.279 164 V C 0.748 176.848 176.094 0.010 0.000 1.048 164 V CA -0.515 61.796 62.300 0.018 0.000 0.967 164 V CB 1.108 32.940 31.823 0.016 0.000 0.988 164 V HN 1.101 nan 8.190 nan 0.000 0.473 165 T N 1.744 116.302 114.554 0.005 0.000 2.893 165 T HA 0.847 5.162 4.350 -0.059 0.000 0.293 165 T C -0.653 174.033 174.700 -0.023 0.000 1.027 165 T CA -0.595 61.507 62.100 0.002 0.000 0.988 165 T CB 2.014 70.887 68.868 0.007 0.000 1.043 165 T HN 1.036 nan 8.240 nan 0.000 0.461 166 A N 2.417 125.225 122.820 -0.021 0.000 2.343 166 A HA 0.679 4.963 4.320 -0.059 0.000 0.308 166 A C 0.360 177.921 177.584 -0.038 0.000 1.092 166 A CA -0.800 51.172 52.037 -0.109 0.000 0.751 166 A CB 0.090 19.040 19.000 -0.083 0.000 1.203 166 A HN 1.132 nan 8.150 nan 0.000 0.452 167 H N 1.355 120.429 119.070 0.006 0.000 2.820 167 H HA -0.249 4.270 4.556 -0.062 0.000 0.295 167 H C 1.389 176.720 175.328 0.005 0.000 1.187 167 H CA 1.618 57.669 56.048 0.004 0.000 1.144 167 H CB -1.463 28.301 29.762 0.003 0.000 1.354 167 H HN 2.281 nan 8.280 nan 0.000 0.395 168 G N -0.500 108.339 108.800 0.065 0.000 2.179 168 G HA2 -0.278 3.647 3.960 -0.059 0.000 0.260 168 G HA3 -0.278 3.647 3.960 -0.059 0.000 0.260 168 G C -0.012 174.914 174.900 0.044 0.000 0.977 168 G CA 0.625 45.753 45.100 0.046 0.000 0.641 168 G HN 0.470 nan 8.290 nan 0.000 0.533 169 E N 0.672 120.907 120.200 0.058 0.000 2.227 169 E HA 0.469 4.784 4.350 -0.059 0.000 0.268 169 E C 0.109 176.732 176.600 0.037 0.000 0.907 169 E CA -0.837 55.592 56.400 0.048 0.000 0.786 169 E CB 1.235 30.970 29.700 0.058 0.000 1.191 169 E HN 0.498 nan 8.360 nan 0.000 0.411 170 E N 0.832 121.048 120.200 0.027 0.000 2.502 170 E HA 0.000 4.315 4.350 -0.059 0.000 0.261 170 E C -0.495 176.120 176.600 0.025 0.000 0.974 170 E CA 0.196 56.608 56.400 0.019 0.000 0.936 170 E CB 0.357 30.065 29.700 0.012 0.000 0.926 170 E HN 0.073 nan 8.360 nan 0.000 0.459 171 L N 6.804 128.038 121.223 0.019 0.000 2.324 171 L HA 0.404 4.708 4.340 -0.059 0.000 0.274 171 L C -2.473 174.407 176.870 0.016 0.000 1.012 171 L CA -2.063 52.792 54.840 0.026 0.000 0.859 171 L CB 0.966 43.039 42.059 0.025 0.000 1.224 171 L HN 0.365 nan 8.230 nan 0.000 0.429 172 P HA 0.301 nan 4.420 nan 0.000 0.284 172 P C -0.763 176.560 177.300 0.039 0.000 1.292 172 P CA 0.051 63.153 63.100 0.003 0.000 0.800 172 P CB 0.814 32.522 31.700 0.014 0.000 1.188 173 E N -2.578 117.627 120.200 0.009 0.000 3.181 173 E HA -0.142 4.172 4.350 -0.059 0.000 0.293 173 E C -0.229 176.469 176.600 0.163 0.000 0.936 173 E CA 0.483 56.970 56.400 0.144 0.000 0.975 173 E CB -2.567 27.341 29.700 0.346 0.000 1.496 173 E HN 0.457 nan 8.360 nan 0.000 0.429 174 L N 0.889 122.120 121.223 0.013 0.000 2.513 174 L HA 0.093 4.397 4.340 -0.059 0.000 0.272 174 L C 1.440 178.390 176.870 0.133 0.000 1.187 174 L CA 0.534 55.409 54.840 0.058 0.000 0.895 174 L CB 0.041 42.096 42.059 -0.008 0.000 1.147 174 L HN 0.063 nan 8.230 nan 0.000 0.483 175 N N 1.291 120.140 118.700 0.249 0.000 2.297 175 N HA 0.123 4.827 4.740 -0.059 0.000 0.173 175 N C -0.232 175.419 175.510 0.235 0.000 1.566 175 N CA -0.468 52.794 53.050 0.353 0.000 1.092 175 N CB 0.449 39.136 38.487 0.334 0.000 1.459 175 N HN 0.445 nan 8.380 nan 0.000 0.310 176 E N 1.165 121.481 120.200 0.193 0.000 2.452 176 E HA 0.050 4.365 4.350 -0.059 0.000 0.261 176 E C -0.588 176.122 176.600 0.184 0.000 0.987 176 E CA 0.419 56.929 56.400 0.184 0.000 0.926 176 E CB 0.244 30.046 29.700 0.170 0.000 0.934 176 E HN 0.303 nan 8.360 nan 0.000 0.452 177 L N 2.729 124.066 121.223 0.189 0.000 2.319 177 L HA 0.502 4.807 4.340 -0.059 0.000 0.267 177 L C -0.249 176.737 176.870 0.194 0.000 1.011 177 L CA -0.818 54.127 54.840 0.175 0.000 0.818 177 L CB 1.868 44.008 42.059 0.136 0.000 1.316 177 L HN 0.419 nan 8.230 nan 0.000 0.432 178 E N 0.860 121.166 120.200 0.176 0.000 2.311 178 E HA 0.161 4.476 4.350 -0.059 0.000 0.281 178 E C -1.740 174.888 176.600 0.046 0.000 0.905 178 E CA -0.467 56.012 56.400 0.132 0.000 0.778 178 E CB 1.530 31.299 29.700 0.114 0.000 1.240 178 E HN 0.472 nan 8.360 nan 0.000 0.410 179 W N 6.788 128.011 121.300 -0.128 0.000 2.419 179 W HA 0.462 5.089 4.660 -0.055 0.000 0.312 179 W C -1.287 174.999 176.519 -0.388 0.000 1.323 179 W CA -0.317 56.911 57.345 -0.194 0.000 1.293 179 W CB 0.673 30.052 29.460 -0.134 0.000 1.324 179 W HN 0.309 nan 8.180 nan 0.000 0.512 180 V N 7.398 126.679 119.914 -1.055 0.000 2.419 180 V HA 0.033 4.118 4.120 -0.059 0.000 0.287 180 V C -0.413 174.952 176.094 -1.215 0.000 1.017 180 V CA -0.689 60.717 62.300 -1.490 0.000 0.844 180 V CB 1.181 31.613 31.823 -2.318 0.000 1.011 180 V HN 0.578 nan 8.190 nan 0.000 0.429 181 D N 4.456 124.384 120.400 -0.786 0.000 2.697 181 D HA -0.172 4.433 4.640 -0.059 0.000 0.235 181 D C 1.336 177.361 176.300 -0.458 0.000 1.167 181 D CA 2.037 55.794 54.000 -0.405 0.000 0.656 181 D CB -1.031 39.569 40.800 -0.334 0.000 1.025 181 D HN 1.393 nan 8.370 nan 0.000 0.419 182 G N -0.754 107.606 108.800 -0.734 0.000 2.175 182 G HA2 -0.310 3.614 3.960 -0.059 0.000 0.244 182 G HA3 -0.310 3.614 3.960 -0.059 0.000 0.244 182 G C 0.118 174.449 174.900 -0.949 0.000 0.982 182 G CA 0.364 45.100 45.100 -0.606 0.000 0.641 182 G HN 0.510 nan 8.290 nan 0.000 0.527 183 E N -0.550 119.018 120.200 -1.054 0.000 2.221 183 E HA 0.642 4.957 4.350 -0.059 0.000 0.268 183 E C -0.275 175.948 176.600 -0.628 0.000 0.933 183 E CA -1.033 54.991 56.400 -0.627 0.000 0.809 183 E CB 1.808 31.393 29.700 -0.192 0.000 1.190 183 E HN 0.257 nan 8.360 nan 0.000 0.406 184 I N 2.635 123.102 120.570 -0.172 0.000 2.297 184 I HA 0.177 4.312 4.170 -0.059 0.000 0.291 184 I C -0.650 175.598 176.117 0.218 0.000 1.033 184 I CA -0.415 60.918 61.300 0.055 0.000 1.253 184 I CB 0.161 38.254 38.000 0.155 0.000 1.396 184 I HN 0.231 nan 8.210 nan 0.000 0.476 185 F N 5.038 124.912 119.950 -0.126 0.000 2.396 185 F HA 0.638 5.131 4.527 -0.056 0.000 0.343 185 F C 0.596 176.389 175.800 -0.011 0.000 1.104 185 F CA -1.107 56.838 58.000 -0.092 0.000 1.161 185 F CB 1.308 40.236 39.000 -0.119 0.000 1.146 185 F HN 0.408 nan 8.300 nan 0.000 0.522 186 A N 3.677 126.581 122.820 0.140 0.000 2.398 186 A HA 0.567 4.852 4.320 -0.059 0.000 0.301 186 A C -0.572 177.074 177.584 0.104 0.000 1.041 186 A CA -0.983 51.128 52.037 0.123 0.000 0.711 186 A CB 0.777 19.832 19.000 0.091 0.000 1.240 186 A HN 0.768 nan 8.150 nan 0.000 0.420 187 N N 0.018 118.797 118.700 0.132 0.000 2.454 187 N HA 0.361 5.066 4.740 -0.059 0.000 0.254 187 N C -0.588 175.021 175.510 0.166 0.000 1.228 187 N CA 0.304 53.434 53.050 0.134 0.000 0.900 187 N CB 0.951 39.526 38.487 0.147 0.000 1.089 187 N HN 0.341 nan 8.380 nan 0.000 0.449 188 V N 2.724 122.737 119.914 0.165 0.000 2.313 188 V HA 0.137 4.222 4.120 -0.059 0.000 0.278 188 V C -0.363 175.904 176.094 0.289 0.000 1.017 188 V CA -0.804 61.617 62.300 0.202 0.000 0.823 188 V CB 0.048 31.950 31.823 0.132 0.000 1.010 188 V HN 0.680 nan 8.190 nan 0.000 0.443 189 W N 5.921 127.321 121.300 0.167 0.000 2.257 189 W HA 0.202 4.826 4.660 -0.059 0.000 0.337 189 W C 1.082 177.689 176.519 0.146 0.000 1.321 189 W CA 0.380 57.837 57.345 0.187 0.000 1.267 189 W CB 0.340 29.998 29.460 0.329 0.000 1.187 189 W HN 0.776 nan 8.180 nan 0.000 0.565 190 Q N 0.490 120.208 119.800 -0.138 0.000 2.360 190 Q HA -0.209 4.096 4.340 -0.059 0.000 0.192 190 Q C 0.279 176.257 176.000 -0.036 0.000 0.615 190 Q CA 1.689 57.358 55.803 -0.224 0.000 1.355 190 Q CB -2.420 26.151 28.738 -0.279 0.000 1.324 190 Q HN 0.719 nan 8.270 nan 0.000 0.885 191 T N -2.735 111.848 114.554 0.049 0.000 2.926 191 T HA 0.634 4.949 4.350 -0.059 0.000 0.289 191 T C 0.551 175.305 174.700 0.090 0.000 1.054 191 T CA -0.646 61.494 62.100 0.066 0.000 1.015 191 T CB 1.296 70.208 68.868 0.073 0.000 1.167 191 T HN 0.002 nan 8.240 nan 0.000 0.526 192 N N 0.777 119.533 118.700 0.093 0.000 2.327 192 N HA 0.239 4.944 4.740 -0.059 0.000 0.231 192 N C -0.569 174.992 175.510 0.085 0.000 1.130 192 N CA -0.054 53.062 53.050 0.110 0.000 0.845 192 N CB 0.235 38.800 38.487 0.129 0.000 1.073 192 N HN 0.517 nan 8.380 nan 0.000 0.496 193 K N 0.301 120.744 120.400 0.072 0.000 2.318 193 K HA 0.571 4.855 4.320 -0.059 0.000 0.249 193 K C -0.500 176.121 176.600 0.036 0.000 0.942 193 K CA -0.499 55.820 56.287 0.053 0.000 0.808 193 K CB 2.380 34.910 32.500 0.051 0.000 1.189 193 K HN -0.093 nan 8.250 nan 0.000 0.428 194 I N 2.642 123.210 120.570 -0.003 0.000 2.436 194 I HA 0.225 4.360 4.170 -0.059 0.000 0.289 194 I C -0.363 175.677 176.117 -0.128 0.000 1.010 194 I CA -1.207 60.066 61.300 -0.045 0.000 1.098 194 I CB 1.848 39.813 38.000 -0.058 0.000 1.266 194 I HN 0.310 nan 8.210 nan 0.000 0.434 195 V N 3.580 123.432 119.914 -0.104 0.000 2.644 195 V HA 0.586 4.671 4.120 -0.059 0.000 0.295 195 V C -0.082 175.864 176.094 -0.248 0.000 1.053 195 V CA -0.716 61.500 62.300 -0.140 0.000 0.987 195 V CB 1.262 33.049 31.823 -0.060 0.000 1.006 195 V HN 0.691 nan 8.190 nan 0.000 0.472 196 R N 4.238 124.557 120.500 -0.302 0.000 2.255 196 R HA 0.700 5.005 4.340 -0.059 0.000 0.326 196 R C -0.960 175.271 176.300 -0.115 0.000 0.986 196 R CA -0.416 55.491 56.100 -0.322 0.000 0.847 196 R CB 1.541 31.564 30.300 -0.461 0.000 1.111 196 R HN 0.748 nan 8.270 nan 0.000 0.452 197 I N 1.735 122.285 120.570 -0.034 0.000 2.378 197 I HA 0.108 4.243 4.170 -0.059 0.000 0.291 197 I C -0.135 175.990 176.117 0.013 0.000 0.992 197 I CA -0.864 60.437 61.300 0.001 0.000 1.154 197 I CB 1.785 39.808 38.000 0.039 0.000 1.315 197 I HN 0.450 nan 8.210 nan 0.000 0.448 198 D N 9.237 129.647 120.400 0.017 0.000 2.346 198 D HA 0.083 4.688 4.640 -0.059 0.000 0.260 198 D C -1.483 174.875 176.300 0.096 0.000 1.252 198 D CA -1.961 52.058 54.000 0.031 0.000 0.895 198 D CB 1.376 42.188 40.800 0.021 0.000 1.097 198 D HN 0.259 nan 8.370 nan 0.000 0.489 199 P HA -0.085 nan 4.420 nan 0.000 0.226 199 P C 0.693 178.104 177.300 0.185 0.000 1.153 199 P CA 0.780 64.062 63.100 0.304 0.000 0.777 199 P CB 0.465 32.475 31.700 0.516 0.000 0.794 200 E N -0.349 119.914 120.200 0.105 0.000 2.216 200 E HA -0.056 4.259 4.350 -0.059 0.000 0.192 200 E C 1.547 178.162 176.600 0.025 0.000 0.988 200 E CA 1.747 58.172 56.400 0.042 0.000 0.834 200 E CB -0.080 29.643 29.700 0.039 0.000 0.772 200 E HN 0.409 nan 8.360 nan 0.000 0.479 201 T N -5.126 109.454 114.554 0.043 0.000 2.969 201 T HA 0.307 4.622 4.350 -0.059 0.000 0.258 201 T C 1.536 176.260 174.700 0.040 0.000 0.962 201 T CA 0.407 62.525 62.100 0.029 0.000 0.903 201 T CB 1.014 69.894 68.868 0.020 0.000 1.177 201 T HN 0.202 nan 8.240 nan 0.000 0.511 202 G N 2.111 110.951 108.800 0.066 0.000 2.184 202 G HA2 -0.269 3.655 3.960 -0.059 0.000 0.264 202 G HA3 -0.269 3.655 3.960 -0.059 0.000 0.264 202 G C -0.018 174.902 174.900 0.033 0.000 0.975 202 G CA 0.304 45.445 45.100 0.067 0.000 0.642 202 G HN 0.701 nan 8.290 nan 0.000 0.536 203 K N 0.570 120.981 120.400 0.018 0.000 2.350 203 K HA 0.458 4.743 4.320 -0.059 0.000 0.279 203 K C 0.622 177.209 176.600 -0.022 0.000 1.027 203 K CA -0.546 55.737 56.287 -0.008 0.000 0.969 203 K CB 1.875 34.367 32.500 -0.012 0.000 0.954 203 K HN 0.034 nan 8.250 nan 0.000 0.474 204 V N 3.423 123.307 119.914 -0.050 0.000 2.485 204 V HA -0.051 4.034 4.120 -0.059 0.000 0.287 204 V C 1.408 177.455 176.094 -0.078 0.000 1.022 204 V CA 0.513 62.771 62.300 -0.070 0.000 1.067 204 V CB 0.665 32.431 31.823 -0.095 0.000 0.967 204 V HN 1.016 nan 8.190 nan 0.000 0.479 205 T N 0.774 115.293 114.554 -0.058 0.000 3.054 205 T HA 0.472 4.786 4.350 -0.059 0.000 0.255 205 T C 0.557 175.257 174.700 -0.001 0.000 1.035 205 T CA 0.354 62.433 62.100 -0.034 0.000 0.941 205 T CB 0.475 69.331 68.868 -0.019 0.000 1.026 205 T HN 1.001 nan 8.240 nan 0.000 0.533 206 G N 0.511 109.301 108.800 -0.017 0.000 2.579 206 G HA2 0.583 4.507 3.960 -0.059 0.000 0.292 206 G HA3 0.583 4.507 3.960 -0.059 0.000 0.292 206 G C -2.080 172.821 174.900 0.002 0.000 1.484 206 G CA -0.981 44.169 45.100 0.084 0.000 0.813 206 G HN 0.322 nan 8.290 nan 0.000 0.515 207 I N 0.885 121.506 120.570 0.085 0.000 2.478 207 I HA 0.379 4.513 4.170 -0.059 0.000 0.287 207 I C -0.499 175.675 176.117 0.095 0.000 1.042 207 I CA -0.638 60.677 61.300 0.025 0.000 1.067 207 I CB 2.245 40.257 38.000 0.020 0.000 1.233 207 I HN 0.269 nan 8.210 nan 0.000 0.431 208 I N 5.039 125.612 120.570 0.003 0.000 2.312 208 I HA 0.164 4.299 4.170 -0.059 0.000 0.291 208 I C -0.190 175.970 176.117 0.071 0.000 1.031 208 I CA -0.065 61.264 61.300 0.048 0.000 1.293 208 I CB 0.701 38.662 38.000 -0.065 0.000 1.403 208 I HN 0.489 nan 8.210 nan 0.000 0.484 209 D N 7.568 128.038 120.400 0.118 0.000 2.428 209 D HA 0.246 4.850 4.640 -0.059 0.000 0.221 209 D C 0.341 176.761 176.300 0.199 0.000 1.123 209 D CA -0.165 53.908 54.000 0.121 0.000 0.869 209 D CB 1.009 41.866 40.800 0.094 0.000 1.032 209 D HN 0.439 nan 8.370 nan 0.000 0.506 210 L N 2.867 124.174 121.223 0.141 0.000 2.653 210 L HA 0.179 4.483 4.340 -0.059 0.000 0.231 210 L C 0.822 177.759 176.870 0.113 0.000 1.153 210 L CA -0.388 54.505 54.840 0.088 0.000 0.933 210 L CB -0.311 41.729 42.059 -0.030 0.000 1.175 210 L HN 0.232 nan 8.230 nan 0.000 0.473 211 N N 1.494 120.279 118.700 0.141 0.000 2.412 211 N HA 0.022 4.727 4.740 -0.059 0.000 0.258 211 N C 1.257 176.844 175.510 0.129 0.000 1.236 211 N CA 1.397 54.514 53.050 0.113 0.000 0.882 211 N CB 1.201 39.739 38.487 0.085 0.000 1.066 211 N HN 0.369 nan 8.380 nan 0.000 0.465 212 G N 2.225 111.068 108.800 0.073 0.000 2.199 212 G HA2 -0.298 3.627 3.960 -0.059 0.000 0.254 212 G HA3 -0.298 3.627 3.960 -0.059 0.000 0.254 212 G C 0.938 175.856 174.900 0.030 0.000 0.982 212 G CA 0.250 45.385 45.100 0.057 0.000 0.632 212 G HN 0.607 nan 8.290 nan 0.000 0.529 213 I N 0.669 121.211 120.570 -0.046 0.000 2.361 213 I HA -0.030 4.105 4.170 -0.059 0.000 0.251 213 I C 2.625 178.564 176.117 -0.297 0.000 1.133 213 I CA 1.300 62.415 61.300 -0.308 0.000 1.413 213 I CB -0.085 37.489 38.000 -0.710 0.000 1.073 213 I HN 0.379 nan 8.210 nan 0.000 0.424 214 L N 0.377 121.448 121.223 -0.254 0.000 2.191 214 L HA -0.193 4.112 4.340 -0.059 0.000 0.212 214 L C 2.639 179.420 176.870 -0.149 0.000 1.103 214 L CA 1.154 55.811 54.840 -0.306 0.000 0.769 214 L CB -0.677 41.134 42.059 -0.413 0.000 0.908 214 L HN 0.315 nan 8.230 nan 0.000 0.438 215 A N -0.412 122.352 122.820 -0.092 0.000 2.125 215 A HA -0.169 4.116 4.320 -0.059 0.000 0.219 215 A C 1.832 179.409 177.584 -0.011 0.000 1.156 215 A CA 1.232 53.244 52.037 -0.043 0.000 0.671 215 A CB -0.258 18.730 19.000 -0.021 0.000 0.794 215 A HN 0.486 nan 8.150 nan 0.000 0.459 216 E N -0.869 119.326 120.200 -0.009 0.000 2.476 216 E HA 0.304 4.619 4.350 -0.059 0.000 0.196 216 E C 1.245 177.952 176.600 0.177 0.000 1.029 216 E CA 0.296 56.727 56.400 0.050 0.000 0.896 216 E CB 0.291 30.003 29.700 0.020 0.000 1.012 216 E HN 0.551 nan 8.360 nan 0.000 0.475 217 A N 1.112 124.035 122.820 0.173 0.000 2.275 217 A HA 0.406 4.691 4.320 -0.059 0.000 0.212 217 A C 1.183 178.820 177.584 0.089 0.000 1.201 217 A CA 0.611 52.804 52.037 0.260 0.000 0.843 217 A CB -0.204 18.900 19.000 0.174 0.000 0.873 217 A HN 0.287 nan 8.150 nan 0.000 0.492 218 G N -0.242 108.592 108.800 0.057 0.000 2.698 218 G HA2 -0.124 3.800 3.960 -0.059 0.000 0.233 218 G HA3 -0.124 3.800 3.960 -0.059 0.000 0.233 218 G C -2.689 172.207 174.900 -0.008 0.000 1.352 218 G CA -0.453 44.659 45.100 0.021 0.000 0.879 218 G HN 0.327 nan 8.290 nan 0.000 0.567 219 P HA 0.388 nan 4.420 nan 0.000 0.264 219 P C 0.223 177.499 177.300 -0.039 0.000 1.193 219 P CA 0.026 63.112 63.100 -0.023 0.000 0.763 219 P CB 0.294 31.984 31.700 -0.017 0.000 0.810 220 L N 5.361 126.552 121.223 -0.053 0.000 2.357 220 L HA 0.471 4.775 4.340 -0.059 0.000 0.273 220 L C -1.471 175.365 176.870 -0.057 0.000 1.080 220 L CA -1.999 52.795 54.840 -0.076 0.000 0.803 220 L CB 0.437 42.433 42.059 -0.105 0.000 1.174 220 L HN 0.313 nan 8.230 nan 0.000 0.443 221 P HA 0.166 nan 4.420 nan 0.000 0.276 221 P C -1.031 176.246 177.300 -0.037 0.000 1.252 221 P CA -0.477 62.597 63.100 -0.043 0.000 0.802 221 P CB 1.509 33.181 31.700 -0.046 0.000 1.035 222 S N 0.695 116.380 115.700 -0.024 0.000 2.605 222 S HA 0.556 4.991 4.470 -0.059 0.000 0.308 222 S C -2.197 172.401 174.600 -0.002 0.000 1.113 222 S CA -1.101 57.092 58.200 -0.012 0.000 1.049 222 S CB 0.104 63.300 63.200 -0.007 0.000 1.001 222 S HN 0.359 nan 8.310 nan 0.000 0.480 223 P HA 0.547 nan 4.420 nan 0.000 0.276 223 P C -0.969 176.332 177.300 0.002 0.000 1.261 223 P CA -0.654 62.459 63.100 0.021 0.000 0.800 223 P CB 0.741 32.479 31.700 0.062 0.000 1.066 224 I N -0.556 120.028 120.570 0.023 0.000 2.865 224 I HA 0.345 4.480 4.170 -0.059 0.000 0.302 224 I C -0.741 175.450 176.117 0.124 0.000 1.140 224 I CA -0.642 60.682 61.300 0.040 0.000 1.021 224 I CB 2.569 40.552 38.000 -0.029 0.000 1.233 224 I HN 0.365 nan 8.210 nan 0.000 0.427 225 D N 3.074 123.612 120.400 0.230 0.000 2.784 225 D HA 0.421 5.026 4.640 -0.059 0.000 0.256 225 D C -1.144 175.403 176.300 0.412 0.000 1.129 225 D CA -0.088 54.078 54.000 0.276 0.000 1.102 225 D CB 2.195 43.172 40.800 0.295 0.000 1.330 225 D HN 0.310 nan 8.370 nan 0.000 0.626 226 V N 0.071 120.164 119.914 0.298 0.000 2.904 226 V HA 0.431 4.516 4.120 -0.059 0.000 0.305 226 V C 0.436 176.541 176.094 0.018 0.000 1.067 226 V CA -0.937 61.513 62.300 0.250 0.000 1.044 226 V CB 0.962 32.881 31.823 0.159 0.000 1.050 226 V HN 0.448 nan 8.190 nan 0.000 0.475 227 L N 3.498 124.701 121.223 -0.034 0.000 2.601 227 L HA 0.321 4.625 4.340 -0.059 0.000 0.277 227 L C -0.117 176.599 176.870 -0.258 0.000 1.219 227 L CA 1.281 55.833 54.840 -0.479 0.000 0.915 227 L CB -0.709 41.250 42.059 -0.165 0.000 1.160 227 L HN 1.125 nan 8.230 nan 0.000 0.494 228 N N 3.109 121.579 118.700 -0.384 0.000 3.343 228 N HA 0.557 5.262 4.740 -0.059 0.000 0.225 228 N C -1.061 174.324 175.510 -0.209 0.000 1.096 228 N CA 0.330 53.290 53.050 -0.150 0.000 1.040 228 N CB 1.036 39.507 38.487 -0.026 0.000 1.611 228 N HN 0.984 nan 8.380 nan 0.000 0.689 229 G N 2.260 111.025 108.800 -0.058 0.000 3.313 229 G HA2 0.171 4.096 3.960 -0.059 0.000 0.659 229 G HA3 0.171 4.096 3.960 -0.059 0.000 0.659 229 G C -1.490 173.539 174.900 0.215 0.000 1.286 229 G CA -0.731 44.392 45.100 0.039 0.000 1.077 229 G HN 0.526 nan 8.290 nan 0.000 0.551 230 I N 1.505 122.327 120.570 0.419 0.000 2.499 230 I HA 0.763 4.898 4.170 -0.059 0.000 0.288 230 I C 0.357 176.706 176.117 0.386 0.000 1.048 230 I CA -0.881 60.658 61.300 0.398 0.000 1.062 230 I CB 2.097 40.273 38.000 0.293 0.000 1.238 230 I HN 0.978 nan 8.210 nan 0.000 0.426 231 A N 6.283 129.315 122.820 0.354 0.000 2.469 231 A HA 0.797 5.082 4.320 -0.059 0.000 0.299 231 A C -1.996 175.881 177.584 0.487 0.000 1.098 231 A CA -0.528 51.647 52.037 0.231 0.000 0.737 231 A CB 2.388 21.215 19.000 -0.288 0.000 1.312 231 A HN 0.868 nan 8.150 nan 0.000 0.414 232 W N 2.295 123.707 121.300 0.186 0.000 3.042 232 W HA 0.445 5.069 4.660 -0.060 0.000 0.337 232 W C -2.078 174.459 176.519 0.030 0.000 1.086 232 W CA -0.425 56.947 57.345 0.045 0.000 1.236 232 W CB 1.844 31.243 29.460 -0.101 0.000 1.381 232 W HN 0.770 nan 8.180 nan 0.000 0.472 233 D N 5.144 125.097 120.400 -0.745 0.000 2.443 233 D HA 0.116 4.721 4.640 -0.059 0.000 0.221 233 D C 0.774 176.407 176.300 -1.112 0.000 1.097 233 D CA -0.026 53.392 54.000 -0.970 0.000 0.865 233 D CB 1.810 41.941 40.800 -1.115 0.000 1.034 233 D HN 0.366 nan 8.370 nan 0.000 0.511 234 K N 3.383 123.348 120.400 -0.725 0.000 2.103 234 K HA -0.111 4.174 4.320 -0.059 0.000 0.204 234 K C 1.576 178.065 176.600 -0.184 0.000 1.052 234 K CA 1.386 57.399 56.287 -0.457 0.000 0.945 234 K CB -0.027 32.443 32.500 -0.050 0.000 0.722 234 K HN 0.525 nan 8.250 nan 0.000 0.443 235 E N -0.590 119.467 120.200 -0.237 0.000 2.058 235 E HA -0.218 4.096 4.350 -0.059 0.000 0.194 235 E C 1.118 177.460 176.600 -0.430 0.000 0.997 235 E CA 1.326 57.521 56.400 -0.340 0.000 0.801 235 E CB -0.037 29.371 29.700 -0.488 0.000 0.746 235 E HN 0.539 nan 8.360 nan 0.000 0.450 236 H N -1.448 117.530 119.070 -0.153 0.000 2.586 236 H HA 0.128 4.648 4.556 -0.059 0.000 0.273 236 H C -0.206 175.039 175.328 -0.137 0.000 0.997 236 H CA 0.376 56.345 56.048 -0.133 0.000 1.177 236 H CB 0.130 29.828 29.762 -0.108 0.000 1.471 236 H HN 0.335 nan 8.280 nan 0.000 0.538 237 H N 1.063 119.865 119.070 -0.446 0.000 2.680 237 H HA -0.132 4.388 4.556 -0.059 0.000 0.328 237 H C -0.234 174.793 175.328 -0.502 0.000 1.139 237 H CA 0.022 55.673 56.048 -0.662 0.000 1.124 237 H CB -0.828 28.869 29.762 -0.107 0.000 1.584 237 H HN 0.358 nan 8.280 nan 0.000 0.410 238 R N 1.284 121.403 120.500 -0.635 0.000 2.343 238 R HA 0.351 4.655 4.340 -0.059 0.000 0.320 238 R C -0.458 175.549 176.300 -0.488 0.000 0.956 238 R CA -1.001 54.800 56.100 -0.500 0.000 0.836 238 R CB 1.774 31.752 30.300 -0.537 0.000 1.151 238 R HN 0.038 nan 8.270 nan 0.000 0.450 239 L N 4.283 125.420 121.223 -0.144 0.000 2.275 239 L HA 0.502 4.806 4.340 -0.059 0.000 0.288 239 L C -1.435 175.357 176.870 -0.130 0.000 1.046 239 L CA -0.107 54.811 54.840 0.130 0.000 0.805 239 L CB 0.604 42.829 42.059 0.276 0.000 1.193 239 L HN 0.403 nan 8.230 nan 0.000 0.426 240 F N 4.921 125.080 119.950 0.348 0.000 2.520 240 F HA 0.693 5.185 4.527 -0.057 0.000 0.322 240 F C -0.083 175.927 175.800 0.350 0.000 1.103 240 F CA -0.828 57.396 58.000 0.374 0.000 0.926 240 F CB 2.049 41.299 39.000 0.416 0.000 1.154 240 F HN 0.358 nan 8.300 nan 0.000 0.453 241 V N -0.504 119.690 119.914 0.467 0.000 2.789 241 V HA 0.936 5.021 4.120 -0.059 0.000 0.311 241 V C -0.655 175.494 176.094 0.091 0.000 1.073 241 V CA -0.290 62.166 62.300 0.260 0.000 0.921 241 V CB 1.394 33.328 31.823 0.185 0.000 1.009 241 V HN 0.854 nan 8.190 nan 0.000 0.426 242 T N 1.536 115.940 114.554 -0.251 0.000 2.618 242 T HA 0.934 5.249 4.350 -0.059 0.000 0.293 242 T C -0.245 173.889 174.700 -0.943 0.000 1.093 242 T CA 0.076 61.859 62.100 -0.528 0.000 1.061 242 T CB 1.632 69.954 68.868 -0.911 0.000 1.498 242 T HN 1.822 nan 8.240 nan 0.000 0.494 243 G N 0.518 108.613 108.800 -1.175 0.000 2.649 243 G HA2 0.552 4.476 3.960 -0.059 0.000 0.290 243 G HA3 0.552 4.476 3.960 -0.059 0.000 0.290 243 G C -1.732 172.774 174.900 -0.656 0.000 1.426 243 G CA -0.819 43.419 45.100 -1.436 0.000 0.794 243 G HN 0.733 nan 8.290 nan 0.000 0.483 244 K N 0.970 121.192 120.400 -0.297 0.000 2.412 244 K HA 0.325 4.610 4.320 -0.059 0.000 0.284 244 K C 0.494 177.164 176.600 0.117 0.000 1.046 244 K CA -0.003 56.289 56.287 0.007 0.000 0.999 244 K CB 0.539 33.144 32.500 0.174 0.000 0.941 244 K HN 0.549 nan 8.250 nan 0.000 0.474 245 L N -0.273 120.951 121.223 0.002 0.000 4.937 245 L HA -0.218 4.087 4.340 -0.059 0.000 0.422 245 L C -0.228 176.780 176.870 0.230 0.000 1.059 245 L CA 0.370 55.194 54.840 -0.028 0.000 1.111 245 L CB -1.624 40.317 42.059 -0.196 0.000 2.033 245 L HN 0.663 nan 8.230 nan 0.000 0.708 246 W N 2.661 123.982 121.300 0.034 0.000 2.210 246 W HA 0.222 4.844 4.660 -0.065 0.000 0.330 246 W C -0.897 175.681 176.519 0.099 0.000 1.334 246 W CA -1.330 56.035 57.345 0.034 0.000 1.227 246 W CB -0.235 29.196 29.460 -0.048 0.000 1.178 246 W HN -0.126 nan 8.180 nan 0.000 0.560 247 P HA -0.060 nan 4.420 nan 0.000 0.241 247 P C -0.073 177.254 177.300 0.046 0.000 1.191 247 P CA 1.175 64.315 63.100 0.067 0.000 0.771 247 P CB 0.641 32.335 31.700 -0.010 0.000 0.929 248 K N -0.461 119.935 120.400 -0.006 0.000 2.477 248 K HA 0.460 4.744 4.320 -0.059 0.000 0.255 248 K C -0.920 175.515 176.600 -0.276 0.000 0.952 248 K CA -1.037 55.111 56.287 -0.233 0.000 0.826 248 K CB 2.741 34.804 32.500 -0.728 0.000 1.331 248 K HN -0.306 nan 8.250 nan 0.000 0.437 249 V N 2.500 122.308 119.914 -0.177 0.000 2.427 249 V HA 0.454 4.538 4.120 -0.059 0.000 0.286 249 V C -0.603 175.467 176.094 -0.039 0.000 1.034 249 V CA -0.694 61.560 62.300 -0.077 0.000 0.893 249 V CB 0.506 32.431 31.823 0.169 0.000 0.982 249 V HN 0.492 nan 8.190 nan 0.000 0.452 250 F N 2.413 122.549 119.950 0.311 0.000 2.427 250 F HA 0.419 4.921 4.527 -0.042 0.000 0.346 250 F C 0.550 176.572 175.800 0.370 0.000 1.120 250 F CA -0.446 57.719 58.000 0.275 0.000 1.033 250 F CB 1.337 40.425 39.000 0.147 0.000 1.126 250 F HN 0.491 nan 8.300 nan 0.000 0.462 251 E N 5.717 126.233 120.200 0.527 0.000 2.167 251 E HA 0.458 4.773 4.350 -0.059 0.000 0.284 251 E C -0.994 175.721 176.600 0.192 0.000 1.016 251 E CA -0.445 56.124 56.400 0.282 0.000 0.817 251 E CB 0.717 30.609 29.700 0.321 0.000 1.080 251 E HN 0.668 nan 8.360 nan 0.000 0.397 252 I N 1.197 121.849 120.570 0.136 0.000 2.689 252 I HA 0.559 4.694 4.170 -0.059 0.000 0.299 252 I C -0.178 176.015 176.117 0.126 0.000 1.059 252 I CA -0.868 60.525 61.300 0.155 0.000 1.055 252 I CB 2.148 40.258 38.000 0.184 0.000 1.243 252 I HN 0.361 nan 8.210 nan 0.000 0.425 253 T N 2.790 117.421 114.554 0.128 0.000 2.952 253 T HA 0.743 5.058 4.350 -0.059 0.000 0.286 253 T C -0.419 174.363 174.700 0.136 0.000 1.024 253 T CA -0.866 61.305 62.100 0.119 0.000 1.029 253 T CB 1.785 70.707 68.868 0.090 0.000 1.094 253 T HN 0.589 nan 8.240 nan 0.000 0.515 254 L N 1.699 122.995 121.223 0.122 0.000 2.362 254 L HA 0.709 5.014 4.340 -0.059 0.000 0.271 254 L C 0.030 177.004 176.870 0.173 0.000 1.002 254 L CA -0.970 53.957 54.840 0.146 0.000 0.818 254 L CB 2.396 44.496 42.059 0.069 0.000 1.298 254 L HN 1.055 nan 8.230 nan 0.000 0.420 255 T N -1.400 113.271 114.554 0.195 0.000 2.886 255 T HA 0.300 4.615 4.350 -0.059 0.000 0.292 255 T C -0.679 174.092 174.700 0.118 0.000 1.012 255 T CA -0.815 61.378 62.100 0.155 0.000 0.982 255 T CB 1.951 70.850 68.868 0.053 0.000 1.018 255 T HN 0.591 nan 8.240 nan 0.000 0.451 256 Q N 2.244 122.053 119.800 0.015 0.000 2.289 256 Q HA 0.163 4.467 4.340 -0.059 0.000 0.273 256 Q C 0.272 176.148 176.000 -0.207 0.000 1.029 256 Q CA -0.458 55.146 55.803 -0.332 0.000 0.896 256 Q CB 0.686 29.216 28.738 -0.347 0.000 1.182 256 Q HN 0.635 nan 8.270 nan 0.000 0.385 257 R N 2.959 123.316 120.500 -0.239 0.000 2.594 257 R HA 0.306 4.611 4.340 -0.059 0.000 0.272 257 R C -0.617 175.607 176.300 -0.126 0.000 1.074 257 R CA 0.074 56.088 56.100 -0.144 0.000 1.105 257 R CB 0.412 30.638 30.300 -0.123 0.000 1.008 257 R HN 0.630 nan 8.270 nan 0.000 0.472 258 V N 0.000 119.863 119.914 -0.086 0.000 2.409 258 V HA 0.000 4.085 4.120 -0.059 0.000 0.244 258 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 258 V CB 0.000 31.783 31.823 -0.066 0.000 1.184 258 V HN 0.000 nan 8.190 nan 0.000 0.556