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 3bzn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQSLTTALEN LLRHLSQEIP ATPGIRVIDI PFPLKDAFDA LSWLASQQTY DATA SEQUENCE PQFYWQQRNG DEEAVVLGAI TRFTSLDQAQ RFLRQHPEHA DLRIWGLNAF DATA SEQUENCE DPSQGNLLLP RLEWRRCGGK ATLRLTLFSE SSLQHDAIQA KEFIATLVSI DATA SEQUENCE KPLPGLHLTT TREQHWPDKT GWTQLIELAT KTIAEGELDK VVLARATDLH DATA SEQUENCE FASPVNAAAM MAASRRLNLN CYHFYMAFDG ENAFLGSSPE RLWRRRDKAL DATA SEQUENCE RTEALAGTVA NNPDDKQAQQ LGEWLMADDK NQRENMLVVE DICQRLQADT DATA SEQUENCE QTLDVLPPQV LRLRKVQHLR RCIWTSLNKA DDVICLHQLQ PTAAVAGLPR DATA SEQUENCE DLARQFIARH EPFTREWYAG SAGYLSLQQS EFCVSLRSAK ISGNVVRLYA DATA SEQUENCE GAGIVRGSDP EQEWQEIDNK AAGLRTLLQM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.022 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 2 Q N 0.821 120.618 119.800 -0.006 0.000 2.012 2 Q HA -0.212 3.880 4.340 -0.413 0.000 0.211 2 Q C 1.392 177.376 176.000 -0.026 0.000 1.009 2 Q CA 4.157 59.960 55.803 -0.001 0.000 0.866 2 Q CB -0.598 28.140 28.738 -0.000 0.000 0.945 2 Q HN 0.683 nan 8.270 nan 0.000 0.414 3 S N 0.227 115.892 115.700 -0.058 0.000 2.374 3 S HA -0.201 4.021 4.470 -0.413 0.000 0.227 3 S C 1.913 176.476 174.600 -0.061 0.000 1.037 3 S CA 1.619 59.780 58.200 -0.065 0.000 1.024 3 S CB -0.604 62.540 63.200 -0.092 0.000 0.861 3 S HN 0.412 nan 8.310 nan 0.000 0.456 4 L N 1.661 122.838 121.223 -0.076 0.000 2.156 4 L HA 0.009 4.101 4.340 -0.413 0.000 0.208 4 L C 2.899 179.768 176.870 -0.001 0.000 1.095 4 L CA 1.509 56.323 54.840 -0.043 0.000 0.770 4 L CB -1.374 40.663 42.059 -0.037 0.000 0.914 4 L HN 0.287 nan 8.230 nan 0.000 0.439 5 T N -1.166 113.395 114.554 0.010 0.000 2.652 5 T HA -0.228 3.874 4.350 -0.413 0.000 0.267 5 T C 1.924 176.630 174.700 0.009 0.000 1.039 5 T CA 2.094 64.209 62.100 0.026 0.000 1.153 5 T CB -0.436 68.449 68.868 0.030 0.000 0.863 5 T HN 0.333 nan 8.240 nan 0.000 0.428 6 T N 1.902 116.454 114.554 -0.003 0.000 2.653 6 T HA -0.158 3.945 4.350 -0.413 0.000 0.268 6 T C 2.291 176.978 174.700 -0.021 0.000 1.035 6 T CA 1.473 63.567 62.100 -0.010 0.000 1.154 6 T CB -0.589 68.271 68.868 -0.014 0.000 0.862 6 T HN 0.464 nan 8.240 nan 0.000 0.441 7 A N 0.510 123.315 122.820 -0.026 0.000 1.969 7 A HA 0.113 4.185 4.320 -0.413 0.000 0.218 7 A C 2.311 179.871 177.584 -0.039 0.000 1.169 7 A CA 0.945 52.959 52.037 -0.038 0.000 0.635 7 A CB -0.644 18.335 19.000 -0.035 0.000 0.810 7 A HN 0.476 nan 8.150 nan 0.000 0.445 8 L N -0.881 120.336 121.223 -0.010 0.000 2.027 8 L HA -0.182 3.910 4.340 -0.413 0.000 0.206 8 L C 2.626 179.493 176.870 -0.005 0.000 1.074 8 L CA 1.538 56.383 54.840 0.008 0.000 0.745 8 L CB -0.516 41.573 42.059 0.051 0.000 0.898 8 L HN 0.472 nan 8.230 nan 0.000 0.433 9 E N -0.111 120.087 120.200 -0.004 0.000 2.038 9 E HA -0.268 3.834 4.350 -0.413 0.000 0.195 9 E C 1.952 178.524 176.600 -0.048 0.000 1.000 9 E CA 1.354 57.752 56.400 -0.004 0.000 0.803 9 E CB -0.130 29.572 29.700 0.004 0.000 0.750 9 E HN 0.381 nan 8.360 nan 0.000 0.448 10 N N 0.878 119.521 118.700 -0.095 0.000 2.013 10 N HA -0.185 4.308 4.740 -0.413 0.000 0.195 10 N C 1.923 177.114 175.510 -0.532 0.000 1.051 10 N CA 0.954 53.870 53.050 -0.224 0.000 0.851 10 N CB -0.347 38.040 38.487 -0.167 0.000 1.044 10 N HN 0.046 nan 8.380 nan 0.000 0.422 11 L N 1.684 122.693 121.223 -0.356 0.000 2.040 11 L HA -0.216 3.877 4.340 -0.413 0.000 0.228 11 L C 2.524 179.320 176.870 -0.123 0.000 1.092 11 L CA 1.471 56.166 54.840 -0.242 0.000 0.805 11 L CB -1.410 40.592 42.059 -0.095 0.000 0.905 11 L HN 0.301 nan 8.230 nan 0.000 0.443 12 L N -1.629 119.566 121.223 -0.047 0.000 2.083 12 L HA -0.215 3.877 4.340 -0.413 0.000 0.209 12 L C 2.708 179.626 176.870 0.080 0.000 1.083 12 L CA 0.979 55.837 54.840 0.030 0.000 0.752 12 L CB -0.394 41.693 42.059 0.046 0.000 0.899 12 L HN 0.269 nan 8.230 nan 0.000 0.433 13 R N -0.983 119.585 120.500 0.114 0.000 2.091 13 R HA -0.182 3.910 4.340 -0.413 0.000 0.238 13 R C 2.328 178.797 176.300 0.283 0.000 1.136 13 R CA 1.540 57.765 56.100 0.210 0.000 0.959 13 R CB -0.428 30.041 30.300 0.280 0.000 0.856 13 R HN 0.425 nan 8.270 nan 0.000 0.437 14 H N 0.432 119.518 119.070 0.027 0.000 2.261 14 H HA -0.094 4.214 4.556 -0.413 0.000 0.301 14 H C 2.017 177.361 175.328 0.027 0.000 1.067 14 H CA 1.085 57.148 56.048 0.025 0.000 1.297 14 H CB -0.685 29.091 29.762 0.023 0.000 1.377 14 H HN -0.001 nan 8.280 nan 0.000 0.492 15 L N 0.854 122.178 121.223 0.168 0.000 2.021 15 L HA -0.239 3.854 4.340 -0.413 0.000 0.215 15 L C 2.546 179.465 176.870 0.082 0.000 1.074 15 L CA 2.205 57.105 54.840 0.099 0.000 0.760 15 L CB -1.174 40.928 42.059 0.072 0.000 0.889 15 L HN 0.440 nan 8.230 nan 0.000 0.433 16 S N -1.751 114.000 115.700 0.085 0.000 2.442 16 S HA -0.231 3.992 4.470 -0.413 0.000 0.236 16 S C 1.752 176.388 174.600 0.060 0.000 1.007 16 S CA 1.230 59.473 58.200 0.071 0.000 0.965 16 S CB -0.352 62.891 63.200 0.073 0.000 0.773 16 S HN 0.628 nan 8.310 nan 0.000 0.504 17 Q N 0.661 120.495 119.800 0.058 0.000 2.134 17 Q HA 0.084 4.177 4.340 -0.413 0.000 0.195 17 Q C 2.134 178.155 176.000 0.035 0.000 0.958 17 Q CA 1.212 57.038 55.803 0.039 0.000 0.840 17 Q CB -0.116 28.636 28.738 0.024 0.000 0.918 17 Q HN 0.636 nan 8.270 nan 0.000 0.467 18 E N 1.419 121.645 120.200 0.043 0.000 2.051 18 E HA -0.036 4.067 4.350 -0.413 0.000 0.189 18 E C 0.665 177.289 176.600 0.039 0.000 0.979 18 E CA 0.381 56.804 56.400 0.039 0.000 0.803 18 E CB -0.178 29.550 29.700 0.046 0.000 0.761 18 E HN 0.358 nan 8.360 nan 0.000 0.451 19 I N 1.482 122.080 120.570 0.046 0.000 2.775 19 I HA 0.086 4.008 4.170 -0.413 0.000 0.290 19 I C -2.056 174.083 176.117 0.036 0.000 1.203 19 I CA -1.919 59.406 61.300 0.042 0.000 1.433 19 I CB -0.280 37.747 38.000 0.045 0.000 1.354 19 I HN -0.154 nan 8.210 nan 0.000 0.579 20 P HA 0.075 nan 4.420 nan 0.000 0.272 20 P C -0.338 176.977 177.300 0.025 0.000 1.230 20 P CA -0.387 62.729 63.100 0.026 0.000 0.788 20 P CB 0.850 32.564 31.700 0.024 0.000 0.949 21 A N 1.628 124.460 122.820 0.020 0.000 3.135 21 A HA 0.392 4.464 4.320 -0.413 0.000 0.253 21 A C 0.492 178.083 177.584 0.011 0.000 1.638 21 A CA -0.049 51.998 52.037 0.018 0.000 1.295 21 A CB -1.350 17.656 19.000 0.010 0.000 1.106 21 A HN 0.580 nan 8.150 nan 0.000 0.648 22 T N -1.565 112.996 114.554 0.011 0.000 2.907 22 T HA 0.664 4.766 4.350 -0.413 0.000 0.292 22 T C -3.238 171.458 174.700 -0.007 0.000 1.043 22 T CA -2.365 59.739 62.100 0.006 0.000 1.003 22 T CB 1.835 70.711 68.868 0.014 0.000 1.084 22 T HN 0.088 nan 8.240 nan 0.000 0.483 23 P HA 0.415 nan 4.420 nan 0.000 0.266 23 P C 0.581 177.863 177.300 -0.030 0.000 1.186 23 P CA 0.751 63.819 63.100 -0.053 0.000 0.767 23 P CB 0.256 31.945 31.700 -0.018 0.000 0.820 24 G N 1.273 110.017 108.800 -0.094 0.000 2.356 24 G HA2 0.296 4.008 3.960 -0.413 0.000 0.266 24 G HA3 0.296 4.008 3.960 -0.413 0.000 0.266 24 G C -2.039 172.883 174.900 0.037 0.000 1.312 24 G CA -0.440 44.681 45.100 0.036 0.000 0.922 24 G HN 0.652 nan 8.290 nan 0.000 0.480 25 I N -0.052 120.598 120.570 0.133 0.000 2.607 25 I HA 0.764 4.686 4.170 -0.413 0.000 0.290 25 I C -0.954 175.202 176.117 0.066 0.000 1.129 25 I CA -1.027 60.350 61.300 0.128 0.000 1.042 25 I CB 1.738 39.781 38.000 0.072 0.000 1.242 25 I HN 0.527 nan 8.210 nan 0.000 0.421 26 R N 5.681 126.197 120.500 0.027 0.000 2.740 26 R HA 0.701 4.794 4.340 -0.413 0.000 0.282 26 R C -1.572 174.687 176.300 -0.069 0.000 0.969 26 R CA -0.904 55.198 56.100 0.004 0.000 0.918 26 R CB 2.286 32.608 30.300 0.036 0.000 1.175 26 R HN 0.405 nan 8.270 nan 0.000 0.464 27 V N 4.577 124.427 119.914 -0.106 0.000 2.444 27 V HA 0.493 4.365 4.120 -0.413 0.000 0.294 27 V C -0.115 175.972 176.094 -0.013 0.000 1.022 27 V CA -0.650 61.581 62.300 -0.115 0.000 0.850 27 V CB 1.738 33.400 31.823 -0.269 0.000 0.992 27 V HN 0.547 nan 8.190 nan 0.000 0.426 28 I N 3.966 124.538 120.570 0.003 0.000 2.382 28 I HA 0.473 4.396 4.170 -0.413 0.000 0.285 28 I C -0.898 175.234 176.117 0.025 0.000 1.007 28 I CA -0.417 60.897 61.300 0.023 0.000 1.142 28 I CB 1.620 39.637 38.000 0.028 0.000 1.289 28 I HN 0.415 nan 8.210 nan 0.000 0.453 29 D N 7.690 128.105 120.400 0.026 0.000 2.303 29 D HA 0.572 4.964 4.640 -0.413 0.000 0.236 29 D C -0.375 175.938 176.300 0.022 0.000 1.068 29 D CA -0.011 54.002 54.000 0.022 0.000 0.830 29 D CB 1.900 42.712 40.800 0.020 0.000 1.109 29 D HN 0.307 nan 8.370 nan 0.000 0.496 30 I N 3.167 123.753 120.570 0.028 0.000 2.465 30 I HA 0.302 4.224 4.170 -0.413 0.000 0.291 30 I C -2.311 173.829 176.117 0.038 0.000 1.014 30 I CA -2.363 58.954 61.300 0.028 0.000 1.093 30 I CB 2.209 40.229 38.000 0.034 0.000 1.267 30 I HN -0.027 nan 8.210 nan 0.000 0.431 31 P HA 0.017 nan 4.420 nan 0.000 0.268 31 P C -0.985 176.349 177.300 0.056 0.000 1.204 31 P CA 0.117 63.233 63.100 0.026 0.000 0.768 31 P CB 0.269 31.969 31.700 -0.001 0.000 0.842 32 F N 5.597 125.503 119.950 -0.073 0.000 2.325 32 F HA 0.428 4.708 4.527 -0.412 0.000 0.369 32 F C -2.337 173.439 175.800 -0.040 0.000 1.095 32 F CA -3.058 54.903 58.000 -0.065 0.000 1.082 32 F CB 0.850 39.826 39.000 -0.040 0.000 1.289 32 F HN 0.198 nan 8.300 nan 0.000 0.462 33 P HA 0.060 nan 4.420 nan 0.000 0.264 33 P C 0.018 177.295 177.300 -0.038 0.000 1.193 33 P CA 0.423 63.433 63.100 -0.151 0.000 0.763 33 P CB 0.603 32.170 31.700 -0.222 0.000 0.810 34 L N 2.699 123.977 121.223 0.091 0.000 3.066 34 L HA 0.206 4.299 4.340 -0.413 0.000 0.265 34 L C 1.976 178.904 176.870 0.096 0.000 1.232 34 L CA -0.170 54.773 54.840 0.171 0.000 1.031 34 L CB -0.131 42.080 42.059 0.255 0.000 1.379 34 L HN 0.387 nan 8.230 nan 0.000 0.563 35 K N 0.805 121.228 120.400 0.038 0.000 2.001 35 K HA -0.172 3.900 4.320 -0.413 0.000 0.223 35 K C 0.216 176.838 176.600 0.037 0.000 1.055 35 K CA 1.569 57.868 56.287 0.022 0.000 0.965 35 K CB 0.169 32.663 32.500 -0.010 0.000 0.730 35 K HN 0.224 nan 8.250 nan 0.000 0.449 36 D N 0.276 120.696 120.400 0.033 0.000 2.264 36 D HA 0.190 4.583 4.640 -0.413 0.000 0.250 36 D C -0.825 175.546 176.300 0.119 0.000 1.113 36 D CA 0.109 54.142 54.000 0.056 0.000 0.871 36 D CB 1.520 42.340 40.800 0.034 0.000 1.167 36 D HN 0.404 nan 8.370 nan 0.000 0.447 37 A N 2.674 125.563 122.820 0.116 0.000 2.565 37 A HA 0.149 4.221 4.320 -0.413 0.000 0.237 37 A C -0.476 177.239 177.584 0.217 0.000 1.053 37 A CA 0.324 52.452 52.037 0.151 0.000 0.755 37 A CB -0.167 18.885 19.000 0.087 0.000 0.980 37 A HN 0.480 nan 8.150 nan 0.000 0.506 38 F N 2.181 122.178 119.950 0.078 0.000 2.507 38 F HA 0.467 4.747 4.527 -0.412 0.000 0.328 38 F C -0.631 175.129 175.800 -0.066 0.000 1.136 38 F CA -1.422 56.594 58.000 0.026 0.000 0.930 38 F CB 1.784 40.864 39.000 0.133 0.000 1.166 38 F HN 0.552 nan 8.300 nan 0.000 0.436 39 D N 5.036 125.049 120.400 -0.644 0.000 2.441 39 D HA 0.399 4.791 4.640 -0.413 0.000 0.221 39 D C 0.833 176.452 176.300 -1.136 0.000 1.156 39 D CA 0.314 53.923 54.000 -0.651 0.000 0.896 39 D CB 1.427 42.010 40.800 -0.361 0.000 1.028 39 D HN 0.669 nan 8.370 nan 0.000 0.509 40 A N 4.522 126.641 122.820 -1.169 0.000 1.930 40 A HA -0.108 3.965 4.320 -0.413 0.000 0.217 40 A C 2.136 179.474 177.584 -0.410 0.000 1.175 40 A CA 0.644 52.030 52.037 -1.085 0.000 0.627 40 A CB -0.479 17.879 19.000 -1.070 0.000 0.815 40 A HN 0.684 nan 8.150 nan 0.000 0.443 41 L N 0.367 121.358 121.223 -0.386 0.000 2.017 41 L HA -0.185 3.907 4.340 -0.413 0.000 0.208 41 L C 2.986 179.691 176.870 -0.273 0.000 1.073 41 L CA 2.113 56.717 54.840 -0.393 0.000 0.745 41 L CB -0.365 41.318 42.059 -0.627 0.000 0.894 41 L HN 0.623 nan 8.230 nan 0.000 0.432 42 S N -1.668 113.862 115.700 -0.283 0.000 2.428 42 S HA -0.238 3.985 4.470 -0.413 0.000 0.230 42 S C 1.583 176.094 174.600 -0.149 0.000 1.014 42 S CA 0.663 58.737 58.200 -0.211 0.000 0.957 42 S CB -0.835 62.246 63.200 -0.198 0.000 0.784 42 S HN 0.632 nan 8.310 nan 0.000 0.499 43 W N 2.254 123.338 121.300 -0.360 0.000 2.353 43 W HA 0.028 4.440 4.660 -0.412 0.000 0.319 43 W C 2.002 178.428 176.519 -0.155 0.000 1.207 43 W CA 1.164 58.367 57.345 -0.236 0.000 1.291 43 W CB -0.656 28.652 29.460 -0.254 0.000 1.159 43 W HN 0.228 nan 8.180 nan 0.000 0.478 44 L N 0.968 122.188 121.223 -0.005 0.000 2.051 44 L HA -0.297 3.796 4.340 -0.413 0.000 0.214 44 L C 2.384 179.066 176.870 -0.314 0.000 1.076 44 L CA 2.248 56.963 54.840 -0.209 0.000 0.758 44 L CB -1.194 40.898 42.059 0.056 0.000 0.890 44 L HN 0.223 nan 8.230 nan 0.000 0.433 45 A N -1.587 121.112 122.820 -0.202 0.000 2.125 45 A HA -0.162 3.911 4.320 -0.413 0.000 0.219 45 A C 2.274 179.730 177.584 -0.213 0.000 1.156 45 A CA 1.738 53.681 52.037 -0.157 0.000 0.671 45 A CB -0.377 18.541 19.000 -0.137 0.000 0.794 45 A HN 0.517 nan 8.150 nan 0.000 0.459 46 S N -0.194 115.313 115.700 -0.321 0.000 2.461 46 S HA 0.004 4.226 4.470 -0.413 0.000 0.228 46 S C 0.891 175.282 174.600 -0.349 0.000 1.005 46 S CA 0.282 58.296 58.200 -0.310 0.000 0.942 46 S CB -0.078 62.917 63.200 -0.340 0.000 0.776 46 S HN 0.620 nan 8.310 nan 0.000 0.514 47 Q N 0.904 120.424 119.800 -0.467 0.000 2.317 47 Q HA 0.320 4.413 4.340 -0.413 0.000 0.229 47 Q C 0.390 176.154 176.000 -0.394 0.000 0.984 47 Q CA -0.010 55.508 55.803 -0.475 0.000 0.911 47 Q CB 0.385 28.756 28.738 -0.613 0.000 1.217 47 Q HN 0.208 nan 8.270 nan 0.000 0.501 48 Q N -0.281 119.307 119.800 -0.352 0.000 2.164 48 Q HA 0.206 4.299 4.340 -0.413 0.000 0.226 48 Q C -0.224 175.586 176.000 -0.317 0.000 0.813 48 Q CA 0.152 55.800 55.803 -0.259 0.000 0.978 48 Q CB 1.012 29.683 28.738 -0.112 0.000 1.149 48 Q HN 0.503 nan 8.270 nan 0.000 0.489 49 T N 1.015 115.324 114.554 -0.408 0.000 2.928 49 T HA 0.588 4.690 4.350 -0.413 0.000 0.284 49 T C -0.762 173.619 174.700 -0.532 0.000 1.008 49 T CA -0.039 61.920 62.100 -0.236 0.000 1.057 49 T CB 0.634 69.481 68.868 -0.036 0.000 1.018 49 T HN -0.054 nan 8.240 nan 0.000 0.493 50 Y N 0.646 120.983 120.300 0.062 0.000 2.615 50 Y HA 0.487 4.790 4.550 -0.412 0.000 0.341 50 Y C -2.093 173.840 175.900 0.056 0.000 1.089 50 Y CA -2.156 55.972 58.100 0.048 0.000 1.049 50 Y CB 1.305 39.793 38.460 0.048 0.000 1.296 50 Y HN 0.454 nan 8.280 nan 0.000 0.470 51 P HA 0.329 nan 4.420 nan 0.000 0.279 51 P C -1.668 175.698 177.300 0.110 0.000 1.276 51 P CA -0.622 62.612 63.100 0.224 0.000 0.801 51 P CB 1.156 32.944 31.700 0.146 0.000 1.127 52 Q N -0.473 119.364 119.800 0.061 0.000 2.356 52 Q HA 0.604 4.697 4.340 -0.413 0.000 0.270 52 Q C -1.591 174.371 176.000 -0.062 0.000 1.058 52 Q CA -0.459 55.323 55.803 -0.034 0.000 0.802 52 Q CB 2.333 30.995 28.738 -0.125 0.000 1.303 52 Q HN 0.365 nan 8.270 nan 0.000 0.444 53 F N 2.207 122.055 119.950 -0.170 0.000 2.539 53 F HA 0.449 4.728 4.527 -0.414 0.000 0.318 53 F C -1.786 173.991 175.800 -0.038 0.000 1.135 53 F CA -0.869 57.044 58.000 -0.145 0.000 0.915 53 F CB 1.206 40.163 39.000 -0.072 0.000 1.176 53 F HN 0.531 nan 8.300 nan 0.000 0.440 54 Y N 5.763 125.663 120.300 -0.667 0.000 2.377 54 Y HA 0.570 4.872 4.550 -0.413 0.000 0.339 54 Y C -1.952 173.746 175.900 -0.336 0.000 1.011 54 Y CA -1.324 56.587 58.100 -0.315 0.000 1.093 54 Y CB 1.326 39.778 38.460 -0.013 0.000 1.201 54 Y HN 0.705 nan 8.280 nan 0.000 0.455 55 W N 6.956 127.644 121.300 -1.020 0.000 3.259 55 W HA 0.495 4.907 4.660 -0.414 0.000 0.331 55 W C -1.899 174.296 176.519 -0.540 0.000 1.144 55 W CA -0.563 56.450 57.345 -0.554 0.000 1.227 55 W CB 1.709 31.195 29.460 0.042 0.000 1.371 55 W HN 0.575 nan 8.180 nan 0.000 0.491 56 Q N 4.148 123.520 119.800 -0.715 0.000 2.292 56 Q HA 0.213 4.306 4.340 -0.413 0.000 0.270 56 Q C -0.481 175.005 176.000 -0.857 0.000 1.024 56 Q CA -0.705 54.781 55.803 -0.529 0.000 0.768 56 Q CB 2.042 30.705 28.738 -0.124 0.000 1.250 56 Q HN 0.440 nan 8.270 nan 0.000 0.447 57 Q N 2.850 122.182 119.800 -0.779 0.000 2.364 57 Q HA -0.017 4.075 4.340 -0.413 0.000 0.267 57 Q C 0.921 176.528 176.000 -0.654 0.000 0.999 57 Q CA 0.518 55.892 55.803 -0.714 0.000 0.886 57 Q CB 0.841 29.457 28.738 -0.203 0.000 1.243 57 Q HN 0.847 nan 8.270 nan 0.000 0.415 58 R N 2.966 122.820 120.500 -1.076 0.000 2.139 58 R HA -0.190 3.902 4.340 -0.413 0.000 0.243 58 R C 0.577 176.625 176.300 -0.420 0.000 1.145 58 R CA 2.000 57.603 56.100 -0.828 0.000 0.976 58 R CB -0.170 29.518 30.300 -1.019 0.000 0.866 58 R HN 0.452 nan 8.270 nan 0.000 0.449 59 N N 0.237 118.746 118.700 -0.318 0.000 2.550 59 N HA 0.021 4.514 4.740 -0.413 0.000 0.186 59 N C 1.027 176.470 175.510 -0.111 0.000 1.110 59 N CA 1.302 54.255 53.050 -0.161 0.000 0.912 59 N CB 0.440 38.866 38.487 -0.102 0.000 0.968 59 N HN 0.623 nan 8.380 nan 0.000 0.448 60 G N 0.939 109.660 108.800 -0.132 0.000 2.179 60 G HA2 -0.290 3.423 3.960 -0.413 0.000 0.260 60 G HA3 -0.290 3.423 3.960 -0.413 0.000 0.260 60 G C 0.424 175.313 174.900 -0.017 0.000 0.977 60 G CA 0.648 45.713 45.100 -0.058 0.000 0.641 60 G HN 0.552 nan 8.290 nan 0.000 0.533 61 D N 0.131 120.516 120.400 -0.024 0.000 2.349 61 D HA 0.226 4.619 4.640 -0.413 0.000 0.214 61 D C 0.593 176.902 176.300 0.014 0.000 1.063 61 D CA 0.582 54.584 54.000 0.004 0.000 0.847 61 D CB 0.438 41.241 40.800 0.005 0.000 0.933 61 D HN 0.599 nan 8.370 nan 0.000 0.513 62 E N 0.054 120.264 120.200 0.017 0.000 2.278 62 E HA 0.351 4.453 4.350 -0.413 0.000 0.272 62 E C -1.636 175.006 176.600 0.070 0.000 0.890 62 E CA -0.558 55.877 56.400 0.059 0.000 0.770 62 E CB 1.912 31.700 29.700 0.146 0.000 1.212 62 E HN 0.065 nan 8.360 nan 0.000 0.415 63 E N 2.942 123.181 120.200 0.065 0.000 2.321 63 E HA 0.683 4.786 4.350 -0.413 0.000 0.278 63 E C -2.065 174.574 176.600 0.065 0.000 0.902 63 E CA -0.757 55.695 56.400 0.088 0.000 0.758 63 E CB 1.877 31.700 29.700 0.206 0.000 1.213 63 E HN 0.511 nan 8.360 nan 0.000 0.426 64 A N 2.428 125.271 122.820 0.037 0.000 2.449 64 A HA 0.697 4.769 4.320 -0.413 0.000 0.302 64 A C -1.088 176.472 177.584 -0.040 0.000 1.048 64 A CA -0.598 51.385 52.037 -0.090 0.000 0.708 64 A CB 1.566 20.230 19.000 -0.561 0.000 1.274 64 A HN 0.570 nan 8.150 nan 0.000 0.410 65 V N 0.522 120.529 119.914 0.154 0.000 2.540 65 V HA 0.887 4.759 4.120 -0.413 0.000 0.302 65 V C -0.250 175.841 176.094 -0.004 0.000 1.035 65 V CA -0.547 61.821 62.300 0.114 0.000 0.873 65 V CB 0.868 32.873 31.823 0.304 0.000 0.992 65 V HN 1.810 nan 8.190 nan 0.000 0.428 66 V N 3.957 123.830 119.914 -0.068 0.000 2.628 66 V HA 0.924 4.797 4.120 -0.413 0.000 0.306 66 V C -1.017 175.126 176.094 0.082 0.000 1.045 66 V CA -0.775 61.506 62.300 -0.032 0.000 0.905 66 V CB 1.625 33.356 31.823 -0.153 0.000 0.997 66 V HN 1.298 nan 8.190 nan 0.000 0.436 67 L N 4.902 126.202 121.223 0.128 0.000 2.409 67 L HA 0.988 5.080 4.340 -0.413 0.000 0.272 67 L C 0.103 177.021 176.870 0.079 0.000 0.980 67 L CA 1.114 56.050 54.840 0.158 0.000 0.826 67 L CB 1.385 43.632 42.059 0.314 0.000 1.268 67 L HN 1.896 nan 8.230 nan 0.000 0.407 68 G N 3.513 112.344 108.800 0.052 0.000 2.764 68 G HA2 0.335 4.047 3.960 -0.413 0.000 0.686 68 G HA3 0.335 4.047 3.960 -0.413 0.000 0.686 68 G C -0.588 174.258 174.900 -0.091 0.000 1.258 68 G CA -0.299 44.778 45.100 -0.039 0.000 0.846 68 G HN 1.505 nan 8.290 nan 0.000 0.596 69 A N 2.033 124.815 122.820 -0.063 0.000 2.267 69 A HA 0.751 4.823 4.320 -0.413 0.000 0.315 69 A C 1.339 178.859 177.584 -0.108 0.000 1.297 69 A CA -0.148 51.847 52.037 -0.069 0.000 0.865 69 A CB 0.541 19.518 19.000 -0.039 0.000 1.165 69 A HN 1.057 nan 8.150 nan 0.000 0.513 70 I N 1.296 121.788 120.570 -0.129 0.000 2.163 70 I HA -0.135 3.787 4.170 -0.413 0.000 0.243 70 I C 0.793 176.819 176.117 -0.152 0.000 1.085 70 I CA 1.461 62.697 61.300 -0.106 0.000 1.347 70 I CB -0.047 37.911 38.000 -0.069 0.000 1.044 70 I HN 0.544 nan 8.210 nan 0.000 0.408 71 T N 0.931 115.308 114.554 -0.295 0.000 2.900 71 T HA 0.551 4.654 4.350 -0.413 0.000 0.295 71 T C -0.533 173.828 174.700 -0.566 0.000 1.044 71 T CA -0.747 61.042 62.100 -0.517 0.000 0.995 71 T CB 2.134 70.441 68.868 -0.934 0.000 1.072 71 T HN 0.036 nan 8.240 nan 0.000 0.473 72 R N 0.953 121.106 120.500 -0.578 0.000 2.562 72 R HA 0.662 4.755 4.340 -0.413 0.000 0.298 72 R C -1.307 174.655 176.300 -0.563 0.000 0.961 72 R CA -0.670 55.195 56.100 -0.392 0.000 0.881 72 R CB 1.318 31.528 30.300 -0.150 0.000 1.159 72 R HN 0.447 nan 8.270 nan 0.000 0.450 73 F N 0.070 119.987 119.950 -0.054 0.000 2.469 73 F HA 0.249 4.528 4.527 -0.413 0.000 0.332 73 F C 1.503 177.312 175.800 0.014 0.000 1.103 73 F CA -0.818 57.160 58.000 -0.037 0.000 0.979 73 F CB 2.198 41.163 39.000 -0.059 0.000 1.137 73 F HN 0.573 nan 8.300 nan 0.000 0.463 74 T N -2.582 112.079 114.554 0.178 0.000 3.107 74 T HA 0.231 4.334 4.350 -0.413 0.000 0.249 74 T C 0.248 175.029 174.700 0.134 0.000 1.096 74 T CA 0.386 62.570 62.100 0.140 0.000 1.012 74 T CB -0.341 68.579 68.868 0.087 0.000 0.977 74 T HN 0.530 nan 8.240 nan 0.000 0.527 75 S N -0.484 115.300 115.700 0.141 0.000 2.565 75 S HA 0.502 4.725 4.470 -0.413 0.000 0.269 75 S C 0.353 174.976 174.600 0.039 0.000 1.153 75 S CA -0.893 57.355 58.200 0.080 0.000 0.835 75 S CB 1.422 64.648 63.200 0.044 0.000 1.122 75 S HN 0.085 nan 8.310 nan 0.000 0.462 76 L N 0.955 122.164 121.223 -0.024 0.000 2.079 76 L HA -0.101 3.992 4.340 -0.413 0.000 0.210 76 L C 2.161 178.982 176.870 -0.081 0.000 1.081 76 L CA 2.154 56.943 54.840 -0.084 0.000 0.752 76 L CB -0.416 41.569 42.059 -0.123 0.000 0.896 76 L HN 0.956 nan 8.230 nan 0.000 0.433 77 D N -0.703 119.666 120.400 -0.052 0.000 2.116 77 D HA -0.292 4.100 4.640 -0.413 0.000 0.193 77 D C 2.017 178.309 176.300 -0.013 0.000 0.998 77 D CA 1.686 55.660 54.000 -0.042 0.000 0.836 77 D CB 0.054 40.834 40.800 -0.032 0.000 0.951 77 D HN 0.542 nan 8.370 nan 0.000 0.449 78 Q N -0.208 119.612 119.800 0.034 0.000 2.119 78 Q HA -0.100 3.993 4.340 -0.413 0.000 0.201 78 Q C 2.059 178.106 176.000 0.078 0.000 0.972 78 Q CA 1.242 57.119 55.803 0.123 0.000 0.847 78 Q CB -0.011 28.861 28.738 0.224 0.000 0.903 78 Q HN 0.226 nan 8.270 nan 0.000 0.433 79 A N 0.720 123.416 122.820 -0.207 0.000 1.902 79 A HA -0.263 3.809 4.320 -0.413 0.000 0.217 79 A C 1.933 179.319 177.584 -0.329 0.000 1.181 79 A CA 1.700 53.253 52.037 -0.807 0.000 0.623 79 A CB -0.644 17.867 19.000 -0.816 0.000 0.818 79 A HN 0.567 nan 8.150 nan 0.000 0.443 80 Q N -0.510 119.198 119.800 -0.153 0.000 2.083 80 Q HA -0.152 3.940 4.340 -0.413 0.000 0.198 80 Q C 2.225 178.216 176.000 -0.014 0.000 0.969 80 Q CA 1.215 56.976 55.803 -0.070 0.000 0.838 80 Q CB -0.141 28.559 28.738 -0.063 0.000 0.900 80 Q HN 0.650 nan 8.270 nan 0.000 0.436 81 R N -0.385 120.122 120.500 0.012 0.000 2.113 81 R HA -0.203 3.889 4.340 -0.413 0.000 0.244 81 R C 2.188 178.538 176.300 0.083 0.000 1.142 81 R CA 1.893 58.019 56.100 0.045 0.000 0.953 81 R CB -0.581 29.762 30.300 0.071 0.000 0.860 81 R HN 0.332 nan 8.270 nan 0.000 0.438 82 F N 1.458 121.420 119.950 0.020 0.000 2.075 82 F HA -0.160 4.119 4.527 -0.412 0.000 0.297 82 F C 2.001 177.861 175.800 0.099 0.000 1.113 82 F CA 1.438 59.495 58.000 0.095 0.000 1.218 82 F CB -0.274 38.836 39.000 0.182 0.000 0.984 82 F HN -0.100 nan 8.300 nan 0.000 0.472 83 L N 0.198 121.510 121.223 0.148 0.000 2.081 83 L HA -0.252 3.840 4.340 -0.413 0.000 0.212 83 L C 2.537 179.393 176.870 -0.023 0.000 1.080 83 L CA 1.446 56.329 54.840 0.071 0.000 0.754 83 L CB -0.718 41.375 42.059 0.056 0.000 0.893 83 L HN 0.110 nan 8.230 nan 0.000 0.433 84 R N -0.116 120.352 120.500 -0.054 0.000 2.235 84 R HA -0.093 4.000 4.340 -0.413 0.000 0.213 84 R C 1.699 177.916 176.300 -0.139 0.000 1.059 84 R CA 0.580 56.637 56.100 -0.071 0.000 0.997 84 R CB -0.122 30.146 30.300 -0.052 0.000 0.884 84 R HN 0.516 nan 8.270 nan 0.000 0.462 85 Q N -0.369 119.279 119.800 -0.254 0.000 2.373 85 Q HA -0.021 4.071 4.340 -0.413 0.000 0.206 85 Q C -0.377 175.157 176.000 -0.777 0.000 0.942 85 Q CA 0.603 56.128 55.803 -0.464 0.000 0.953 85 Q CB 0.291 28.687 28.738 -0.569 0.000 1.022 85 Q HN 0.446 nan 8.270 nan 0.000 0.502 86 H N -1.451 117.525 119.070 -0.156 0.000 2.947 86 H HA 0.103 4.411 4.556 -0.413 0.000 0.222 86 H C -1.905 173.409 175.328 -0.022 0.000 1.414 86 H CA -1.280 54.719 56.048 -0.081 0.000 1.224 86 H CB 0.707 30.401 29.762 -0.114 0.000 2.100 86 H HN 0.096 nan 8.280 nan 0.000 0.524 87 P HA -0.179 nan 4.420 nan 0.000 0.225 87 P C 1.194 178.497 177.300 0.005 0.000 1.148 87 P CA 1.048 64.154 63.100 0.010 0.000 0.779 87 P CB 0.541 32.228 31.700 -0.022 0.000 0.780 88 E N -0.055 120.143 120.200 -0.004 0.000 2.358 88 E HA -0.153 3.949 4.350 -0.413 0.000 0.195 88 E C -0.034 176.401 176.600 -0.275 0.000 1.010 88 E CA 0.794 57.121 56.400 -0.121 0.000 0.856 88 E CB -0.921 28.697 29.700 -0.137 0.000 0.795 88 E HN 0.436 nan 8.360 nan 0.000 0.504 89 H N 0.210 119.312 119.070 0.053 0.000 2.439 89 H HA 0.473 4.781 4.556 -0.413 0.000 0.239 89 H C 0.561 175.912 175.328 0.037 0.000 1.432 89 H CA 0.201 56.274 56.048 0.042 0.000 1.373 89 H CB 1.379 31.166 29.762 0.042 0.000 1.463 89 H HN 0.222 nan 8.280 nan 0.000 0.530 90 A N 1.455 124.328 122.820 0.088 0.000 2.216 90 A HA -0.145 3.927 4.320 -0.413 0.000 0.214 90 A C 1.448 179.072 177.584 0.066 0.000 1.160 90 A CA 1.460 53.535 52.037 0.063 0.000 0.725 90 A CB -0.027 18.993 19.000 0.034 0.000 0.784 90 A HN 0.699 nan 8.150 nan 0.000 0.472 91 D N -1.412 119.039 120.400 0.084 0.000 2.462 91 D HA 0.157 4.550 4.640 -0.413 0.000 0.221 91 D C 0.072 176.403 176.300 0.052 0.000 1.173 91 D CA -0.481 53.554 54.000 0.058 0.000 0.831 91 D CB -0.497 40.332 40.800 0.050 0.000 1.001 91 D HN 0.199 nan 8.370 nan 0.000 0.499 92 L N 1.486 122.754 121.223 0.076 0.000 2.418 92 L HA 0.296 4.389 4.340 -0.413 0.000 0.274 92 L C -0.136 176.743 176.870 0.015 0.000 1.135 92 L CA 0.194 55.066 54.840 0.052 0.000 0.870 92 L CB 0.270 42.375 42.059 0.076 0.000 1.154 92 L HN -0.117 nan 8.230 nan 0.000 0.462 93 R N 5.502 125.994 120.500 -0.013 0.000 2.445 93 R HA 0.603 4.695 4.340 -0.413 0.000 0.308 93 R C -0.932 175.284 176.300 -0.140 0.000 0.961 93 R CA -0.651 55.363 56.100 -0.143 0.000 0.862 93 R CB 1.569 31.682 30.300 -0.311 0.000 1.144 93 R HN 0.601 nan 8.270 nan 0.000 0.447 94 I N 1.874 122.295 120.570 -0.248 0.000 2.460 94 I HA 0.365 4.288 4.170 -0.413 0.000 0.298 94 I C -0.848 175.064 176.117 -0.342 0.000 0.989 94 I CA -0.494 60.696 61.300 -0.184 0.000 1.173 94 I CB 1.348 39.185 38.000 -0.272 0.000 1.338 94 I HN 0.419 nan 8.210 nan 0.000 0.456 95 W N 4.384 125.585 121.300 -0.164 0.000 2.785 95 W HA 0.693 5.104 4.660 -0.414 0.000 0.333 95 W C 0.399 176.562 176.519 -0.594 0.000 1.062 95 W CA 0.041 57.181 57.345 -0.341 0.000 1.233 95 W CB 1.998 31.309 29.460 -0.247 0.000 1.413 95 W HN 0.736 nan 8.180 nan 0.000 0.489 96 G N 0.869 109.294 108.800 -0.626 0.000 2.384 96 G HA2 0.119 3.831 3.960 -0.413 0.000 0.150 96 G HA3 0.119 3.831 3.960 -0.413 0.000 0.150 96 G C -1.960 172.779 174.900 -0.269 0.000 1.269 96 G CA -1.090 43.475 45.100 -0.892 0.000 1.094 96 G HN 0.414 nan 8.290 nan 0.000 0.467 97 L N 1.021 122.173 121.223 -0.117 0.000 2.342 97 L HA 0.587 4.679 4.340 -0.413 0.000 0.271 97 L C -0.804 176.152 176.870 0.145 0.000 1.008 97 L CA -1.214 53.648 54.840 0.037 0.000 0.818 97 L CB 2.114 44.049 42.059 -0.206 0.000 1.296 97 L HN 0.413 nan 8.230 nan 0.000 0.427 98 N N 1.347 120.163 118.700 0.192 0.000 2.400 98 N HA 0.549 5.042 4.740 -0.413 0.000 0.288 98 N C -0.266 175.468 175.510 0.374 0.000 1.024 98 N CA -0.356 52.817 53.050 0.206 0.000 0.894 98 N CB 2.189 40.658 38.487 -0.031 0.000 1.173 98 N HN 0.726 nan 8.380 nan 0.000 0.487 99 A N 1.238 124.263 122.820 0.343 0.000 2.310 99 A HA 0.150 4.223 4.320 -0.413 0.000 0.260 99 A C 1.159 178.770 177.584 0.045 0.000 1.112 99 A CA -0.312 51.754 52.037 0.048 0.000 0.804 99 A CB -0.077 18.647 19.000 -0.460 0.000 1.081 99 A HN 0.651 nan 8.150 nan 0.000 0.499 100 F N 0.385 120.243 119.950 -0.153 0.000 2.091 100 F HA -0.149 4.135 4.527 -0.406 0.000 0.299 100 F C 0.933 176.668 175.800 -0.109 0.000 1.103 100 F CA 2.063 59.989 58.000 -0.123 0.000 1.228 100 F CB -0.209 38.716 39.000 -0.124 0.000 0.984 100 F HN 0.582 nan 8.300 nan 0.000 0.477 101 D N 1.749 122.009 120.400 -0.233 0.000 2.338 101 D HA 0.081 4.473 4.640 -0.413 0.000 0.255 101 D C -1.800 174.388 176.300 -0.187 0.000 1.237 101 D CA -2.481 51.346 54.000 -0.288 0.000 0.883 101 D CB 0.969 41.659 40.800 -0.182 0.000 1.087 101 D HN 0.083 nan 8.370 nan 0.000 0.485 102 P HA -0.054 nan 4.420 nan 0.000 0.230 102 P C 0.780 178.035 177.300 -0.076 0.000 1.158 102 P CA 0.406 63.428 63.100 -0.130 0.000 0.769 102 P CB 0.317 31.919 31.700 -0.164 0.000 0.807 103 S N -1.079 114.579 115.700 -0.069 0.000 2.522 103 S HA -0.006 4.216 4.470 -0.413 0.000 0.227 103 S C 0.854 175.442 174.600 -0.021 0.000 0.986 103 S CA 0.549 58.728 58.200 -0.035 0.000 0.929 103 S CB -0.346 62.835 63.200 -0.031 0.000 0.769 103 S HN 0.299 nan 8.310 nan 0.000 0.529 104 Q N 0.113 119.896 119.800 -0.028 0.000 2.293 104 Q HA 0.674 4.766 4.340 -0.413 0.000 0.261 104 Q C 0.076 176.139 176.000 0.105 0.000 0.960 104 Q CA -0.213 55.593 55.803 0.005 0.000 0.882 104 Q CB 2.003 30.694 28.738 -0.078 0.000 1.275 104 Q HN 0.304 nan 8.270 nan 0.000 0.445 105 G N 1.371 110.293 108.800 0.204 0.000 2.725 105 G HA2 0.520 4.232 3.960 -0.413 0.000 0.288 105 G HA3 0.520 4.232 3.960 -0.413 0.000 0.288 105 G C -1.472 173.662 174.900 0.390 0.000 1.399 105 G CA -0.510 44.783 45.100 0.322 0.000 0.859 105 G HN 0.442 nan 8.290 nan 0.000 0.479 106 N N -0.018 118.852 118.700 0.282 0.000 2.607 106 N HA 0.450 4.943 4.740 -0.413 0.000 0.271 106 N C -1.463 174.088 175.510 0.067 0.000 1.142 106 N CA -0.236 52.924 53.050 0.183 0.000 0.810 106 N CB 1.114 39.713 38.487 0.188 0.000 1.306 106 N HN 0.350 nan 8.380 nan 0.000 0.536 107 L N 2.175 123.471 121.223 0.122 0.000 2.354 107 L HA 0.697 4.789 4.340 -0.413 0.000 0.264 107 L C -0.563 176.438 176.870 0.218 0.000 1.008 107 L CA -0.753 54.144 54.840 0.096 0.000 0.819 107 L CB 2.130 44.238 42.059 0.080 0.000 1.339 107 L HN 0.247 nan 8.230 nan 0.000 0.420 108 L N 1.537 122.862 121.223 0.170 0.000 2.371 108 L HA 0.565 4.658 4.340 -0.413 0.000 0.262 108 L C -0.970 176.030 176.870 0.218 0.000 1.006 108 L CA -0.642 54.303 54.840 0.176 0.000 0.818 108 L CB 2.171 44.276 42.059 0.075 0.000 1.354 108 L HN 0.392 nan 8.230 nan 0.000 0.415 109 L N 3.998 125.319 121.223 0.164 0.000 2.255 109 L HA 0.444 4.537 4.340 -0.413 0.000 0.289 109 L C -2.207 174.673 176.870 0.017 0.000 1.046 109 L CA -1.519 53.363 54.840 0.071 0.000 0.816 109 L CB 1.692 43.684 42.059 -0.112 0.000 1.197 109 L HN 0.299 nan 8.230 nan 0.000 0.427 110 P HA 0.125 nan 4.420 nan 0.000 0.276 110 P C -0.147 177.115 177.300 -0.064 0.000 1.230 110 P CA -0.411 62.700 63.100 0.019 0.000 0.776 110 P CB 1.205 32.950 31.700 0.075 0.000 0.888 111 R N 3.400 123.791 120.500 -0.182 0.000 2.066 111 R HA 0.043 4.135 4.340 -0.413 0.000 0.232 111 R C 0.215 176.381 176.300 -0.223 0.000 1.131 111 R CA 1.454 57.356 56.100 -0.330 0.000 0.955 111 R CB -0.856 28.990 30.300 -0.757 0.000 0.851 111 R HN 0.429 nan 8.270 nan 0.000 0.432 112 L N 0.681 121.829 121.223 -0.126 0.000 2.385 112 L HA 0.464 4.557 4.340 -0.413 0.000 0.273 112 L C -1.529 175.402 176.870 0.101 0.000 0.990 112 L CA -0.425 54.475 54.840 0.100 0.000 0.821 112 L CB 2.027 44.315 42.059 0.381 0.000 1.279 112 L HN 0.192 nan 8.230 nan 0.000 0.412 113 E N 4.158 124.408 120.200 0.083 0.000 2.255 113 E HA 0.137 4.240 4.350 -0.413 0.000 0.256 113 E C -2.017 174.616 176.600 0.056 0.000 0.887 113 E CA -0.609 55.814 56.400 0.039 0.000 0.782 113 E CB 0.978 30.700 29.700 0.036 0.000 1.214 113 E HN 0.664 nan 8.360 nan 0.000 0.417 114 W N 5.818 127.024 121.300 -0.157 0.000 2.331 114 W HA 0.330 4.742 4.660 -0.413 0.000 0.306 114 W C -0.592 175.811 176.519 -0.194 0.000 1.162 114 W CA -0.633 56.564 57.345 -0.246 0.000 1.232 114 W CB 0.695 29.934 29.460 -0.367 0.000 1.235 114 W HN 0.394 nan 8.180 nan 0.000 0.479 115 R N 5.988 126.055 120.500 -0.722 0.000 2.513 115 R HA 0.452 4.544 4.340 -0.413 0.000 0.301 115 R C -1.045 174.672 176.300 -0.973 0.000 0.968 115 R CA -0.912 54.804 56.100 -0.640 0.000 0.872 115 R CB 1.301 31.443 30.300 -0.264 0.000 1.177 115 R HN 0.671 nan 8.270 nan 0.000 0.444 116 R N 4.142 124.098 120.500 -0.907 0.000 2.393 116 R HA 0.461 4.554 4.340 -0.413 0.000 0.310 116 R C -1.542 174.619 176.300 -0.231 0.000 0.968 116 R CA -0.469 55.275 56.100 -0.593 0.000 0.867 116 R CB 1.178 31.182 30.300 -0.492 0.000 1.124 116 R HN 0.678 nan 8.270 nan 0.000 0.450 117 C N 4.589 123.799 119.300 -0.150 0.000 2.316 117 C HA 0.734 4.946 4.460 -0.413 0.000 0.324 117 C C 0.899 175.872 174.990 -0.029 0.000 1.226 117 C CA 0.235 59.218 59.018 -0.058 0.000 1.450 117 C CB 0.081 27.795 27.740 -0.043 0.000 2.123 117 C HN 1.173 nan 8.230 nan 0.000 0.454 118 G N 3.372 112.171 108.800 -0.002 0.000 2.514 118 G HA2 -0.021 3.691 3.960 -0.413 0.000 0.265 118 G HA3 -0.021 3.691 3.960 -0.413 0.000 0.265 118 G C 0.662 175.580 174.900 0.030 0.000 1.150 118 G CA 0.283 45.391 45.100 0.014 0.000 0.959 118 G HN 1.433 nan 8.290 nan 0.000 0.556 119 G N -0.166 108.654 108.800 0.034 0.000 3.523 119 G HA2 0.520 4.233 3.960 -0.413 0.000 0.270 119 G HA3 0.520 4.233 3.960 -0.413 0.000 0.270 119 G C 0.210 175.145 174.900 0.059 0.000 1.134 119 G CA 0.924 46.059 45.100 0.057 0.000 0.825 119 G HN 0.514 nan 8.290 nan 0.000 0.534 120 K N 0.327 120.744 120.400 0.028 0.000 2.427 120 K HA 0.791 4.863 4.320 -0.413 0.000 0.252 120 K C -0.631 175.932 176.600 -0.062 0.000 0.931 120 K CA -0.355 55.937 56.287 0.008 0.000 0.793 120 K CB 2.167 34.662 32.500 -0.008 0.000 1.211 120 K HN 0.129 nan 8.250 nan 0.000 0.426 121 A N 1.310 124.098 122.820 -0.053 0.000 2.527 121 A HA 0.882 4.954 4.320 -0.413 0.000 0.293 121 A C -1.153 176.331 177.584 -0.167 0.000 1.117 121 A CA -0.603 51.273 52.037 -0.268 0.000 0.723 121 A CB 1.629 20.445 19.000 -0.307 0.000 1.313 121 A HN 0.531 nan 8.150 nan 0.000 0.411 122 T N 0.915 115.268 114.554 -0.335 0.000 2.952 122 T HA 0.505 4.607 4.350 -0.413 0.000 0.305 122 T C -1.373 173.219 174.700 -0.180 0.000 1.064 122 T CA -0.286 61.725 62.100 -0.149 0.000 1.008 122 T CB 1.292 70.085 68.868 -0.125 0.000 1.078 122 T HN 0.653 nan 8.240 nan 0.000 0.459 123 L N 3.322 124.546 121.223 0.003 0.000 2.282 123 L HA 0.645 4.737 4.340 -0.413 0.000 0.288 123 L C 0.063 176.952 176.870 0.032 0.000 1.033 123 L CA -0.415 54.446 54.840 0.035 0.000 0.807 123 L CB 0.784 42.931 42.059 0.147 0.000 1.209 123 L HN 0.582 nan 8.230 nan 0.000 0.423 124 R N 4.836 125.351 120.500 0.026 0.000 2.387 124 R HA 0.608 4.701 4.340 -0.413 0.000 0.314 124 R C -1.741 174.589 176.300 0.050 0.000 0.958 124 R CA -0.797 55.321 56.100 0.030 0.000 0.846 124 R CB 1.318 31.627 30.300 0.015 0.000 1.147 124 R HN 0.639 nan 8.270 nan 0.000 0.447 125 L N 3.797 125.049 121.223 0.048 0.000 2.307 125 L HA 0.482 4.575 4.340 -0.413 0.000 0.284 125 L C -0.642 176.238 176.870 0.015 0.000 1.023 125 L CA 0.077 54.947 54.840 0.050 0.000 0.810 125 L CB 1.929 44.035 42.059 0.079 0.000 1.231 125 L HN 0.831 nan 8.230 nan 0.000 0.423 126 T N 4.428 118.979 114.554 -0.005 0.000 2.887 126 T HA 0.665 4.767 4.350 -0.413 0.000 0.288 126 T C -0.820 173.886 174.700 0.010 0.000 1.021 126 T CA -0.735 61.359 62.100 -0.009 0.000 1.000 126 T CB 0.938 69.791 68.868 -0.025 0.000 1.034 126 T HN 0.519 nan 8.240 nan 0.000 0.467 127 L N 3.747 124.989 121.223 0.032 0.000 2.333 127 L HA 0.711 4.804 4.340 -0.413 0.000 0.280 127 L C -1.185 175.759 176.870 0.123 0.000 1.004 127 L CA -1.015 53.856 54.840 0.052 0.000 0.820 127 L CB 1.675 43.753 42.059 0.031 0.000 1.247 127 L HN 0.756 nan 8.230 nan 0.000 0.416 128 F N 2.639 122.575 119.950 -0.022 0.000 2.569 128 F HA 0.664 4.943 4.527 -0.412 0.000 0.312 128 F C -0.641 175.171 175.800 0.021 0.000 1.109 128 F CA -0.274 57.735 58.000 0.014 0.000 0.919 128 F CB 2.169 41.190 39.000 0.035 0.000 1.211 128 F HN 0.340 nan 8.300 nan 0.000 0.446 129 S N 3.700 118.813 115.700 -0.978 0.000 2.546 129 S HA 0.346 4.568 4.470 -0.413 0.000 0.274 129 S C 0.181 174.272 174.600 -0.849 0.000 1.121 129 S CA -0.588 57.119 58.200 -0.820 0.000 0.887 129 S CB 1.614 64.645 63.200 -0.282 0.000 1.094 129 S HN 0.813 nan 8.310 nan 0.000 0.474 130 E N 1.157 121.073 120.200 -0.474 0.000 2.170 130 E HA -0.044 4.059 4.350 -0.413 0.000 0.191 130 E C 1.568 178.131 176.600 -0.062 0.000 0.981 130 E CA 1.191 57.503 56.400 -0.146 0.000 0.830 130 E CB 0.075 29.794 29.700 0.031 0.000 0.775 130 E HN 0.607 nan 8.360 nan 0.000 0.470 131 S N 0.092 115.767 115.700 -0.041 0.000 2.541 131 S HA 0.051 4.273 4.470 -0.413 0.000 0.219 131 S C 1.045 175.645 174.600 -0.000 0.000 1.025 131 S CA -0.014 58.186 58.200 0.000 0.000 0.917 131 S CB 0.645 63.863 63.200 0.030 0.000 0.859 131 S HN 0.030 nan 8.310 nan 0.000 0.584 132 S N -0.234 115.488 115.700 0.038 0.000 2.733 132 S HA 0.548 4.771 4.470 -0.413 0.000 0.294 132 S C 0.349 174.971 174.600 0.038 0.000 1.149 132 S CA -0.793 57.434 58.200 0.046 0.000 1.034 132 S CB 0.925 64.166 63.200 0.069 0.000 1.015 132 S HN 0.422 nan 8.310 nan 0.000 0.486 133 L N 4.181 125.400 121.223 -0.006 0.000 2.012 133 L HA -0.158 3.935 4.340 -0.413 0.000 0.210 133 L C 2.939 179.829 176.870 0.033 0.000 1.073 133 L CA 1.984 56.820 54.840 -0.007 0.000 0.748 133 L CB -0.357 41.703 42.059 0.001 0.000 0.891 133 L HN 0.849 nan 8.230 nan 0.000 0.431 134 Q N -0.425 119.406 119.800 0.052 0.000 2.118 134 Q HA -0.358 3.735 4.340 -0.413 0.000 0.211 134 Q C 2.178 178.245 176.000 0.111 0.000 0.998 134 Q CA 2.421 58.266 55.803 0.069 0.000 0.872 134 Q CB -0.397 28.376 28.738 0.059 0.000 0.925 134 Q HN 0.673 nan 8.270 nan 0.000 0.414 135 H N -0.671 118.399 119.070 0.000 0.000 2.267 135 H HA -0.174 4.135 4.556 -0.413 0.000 0.297 135 H C 1.756 177.090 175.328 0.011 0.000 1.080 135 H CA 1.676 57.726 56.048 0.003 0.000 1.278 135 H CB -0.061 29.695 29.762 -0.009 0.000 1.365 135 H HN 0.425 nan 8.280 nan 0.000 0.489 136 D N 0.051 120.374 120.400 -0.128 0.000 2.178 136 D HA -0.103 4.290 4.640 -0.413 0.000 0.201 136 D C 2.260 178.530 176.300 -0.051 0.000 0.980 136 D CA 1.160 55.054 54.000 -0.178 0.000 0.842 136 D CB -0.320 40.399 40.800 -0.136 0.000 0.948 136 D HN 0.509 nan 8.370 nan 0.000 0.472 137 A N 0.060 122.882 122.820 0.004 0.000 1.927 137 A HA -0.213 3.860 4.320 -0.413 0.000 0.220 137 A C 2.285 179.898 177.584 0.047 0.000 1.185 137 A CA 1.447 53.505 52.037 0.036 0.000 0.639 137 A CB -0.815 18.215 19.000 0.051 0.000 0.820 137 A HN 0.398 nan 8.150 nan 0.000 0.451 138 I N -0.597 120.004 120.570 0.052 0.000 2.500 138 I HA -0.179 3.744 4.170 -0.413 0.000 0.252 138 I C 2.394 178.544 176.117 0.055 0.000 1.142 138 I CA 1.020 62.359 61.300 0.065 0.000 1.451 138 I CB -0.129 37.924 38.000 0.089 0.000 1.093 138 I HN 0.314 nan 8.210 nan 0.000 0.430 139 Q N 0.408 120.217 119.800 0.015 0.000 2.079 139 Q HA -0.131 3.961 4.340 -0.413 0.000 0.200 139 Q C 2.420 178.468 176.000 0.080 0.000 0.974 139 Q CA 1.639 57.453 55.803 0.018 0.000 0.840 139 Q CB -0.880 27.818 28.738 -0.068 0.000 0.898 139 Q HN 0.576 nan 8.270 nan 0.000 0.430 140 A N 2.033 124.895 122.820 0.070 0.000 1.892 140 A HA -0.243 3.829 4.320 -0.413 0.000 0.218 140 A C 2.160 179.855 177.584 0.185 0.000 1.188 140 A CA 1.864 53.982 52.037 0.134 0.000 0.631 140 A CB -0.472 18.581 19.000 0.088 0.000 0.822 140 A HN 0.301 nan 8.150 nan 0.000 0.447 141 K N -0.785 119.685 120.400 0.117 0.000 2.044 141 K HA -0.232 3.840 4.320 -0.413 0.000 0.210 141 K C 2.175 178.827 176.600 0.087 0.000 1.049 141 K CA 1.748 58.091 56.287 0.093 0.000 0.927 141 K CB -0.219 32.323 32.500 0.071 0.000 0.713 141 K HN 0.709 nan 8.250 nan 0.000 0.443 142 E N 0.232 120.487 120.200 0.092 0.000 2.110 142 E HA -0.210 3.892 4.350 -0.413 0.000 0.193 142 E C 1.887 178.540 176.600 0.088 0.000 0.988 142 E CA 0.873 57.319 56.400 0.077 0.000 0.804 142 E CB -0.094 29.654 29.700 0.079 0.000 0.745 142 E HN 0.257 nan 8.360 nan 0.000 0.458 143 F N 1.427 121.389 119.950 0.020 0.000 2.069 143 F HA -0.243 4.036 4.527 -0.413 0.000 0.298 143 F C 1.957 177.776 175.800 0.031 0.000 1.113 143 F CA 1.280 59.293 58.000 0.022 0.000 1.214 143 F CB -0.252 38.764 39.000 0.026 0.000 0.978 143 F HN 0.024 nan 8.300 nan 0.000 0.474 144 I N 1.217 121.720 120.570 -0.111 0.000 2.264 144 I HA -0.290 3.633 4.170 -0.413 0.000 0.248 144 I C 2.686 178.692 176.117 -0.186 0.000 1.111 144 I CA 1.541 62.730 61.300 -0.185 0.000 1.382 144 I CB -2.198 35.818 38.000 0.026 0.000 1.060 144 I HN 0.312 nan 8.210 nan 0.000 0.418 145 A N -0.561 122.196 122.820 -0.104 0.000 2.172 145 A HA -0.134 3.938 4.320 -0.413 0.000 0.216 145 A C 2.312 179.831 177.584 -0.108 0.000 1.154 145 A CA 1.656 53.650 52.037 -0.072 0.000 0.701 145 A CB -0.818 18.166 19.000 -0.026 0.000 0.789 145 A HN 0.384 nan 8.150 nan 0.000 0.465 146 T N 0.141 114.583 114.554 -0.187 0.000 3.055 146 T HA 0.177 4.279 4.350 -0.413 0.000 0.265 146 T C 0.631 175.188 174.700 -0.239 0.000 1.111 146 T CA 0.112 62.088 62.100 -0.206 0.000 1.118 146 T CB -0.400 68.309 68.868 -0.264 0.000 0.909 146 T HN 0.324 nan 8.240 nan 0.000 0.501 147 L N 1.511 122.580 121.223 -0.258 0.000 2.426 147 L HA 0.338 4.430 4.340 -0.413 0.000 0.271 147 L C -0.180 176.620 176.870 -0.117 0.000 1.169 147 L CA -0.283 54.438 54.840 -0.197 0.000 0.836 147 L CB 0.742 42.746 42.059 -0.092 0.000 1.112 147 L HN -0.060 nan 8.230 nan 0.000 0.465 148 V N 1.734 121.568 119.914 -0.134 0.000 2.823 148 V HA 0.343 4.215 4.120 -0.413 0.000 0.312 148 V C 0.082 176.146 176.094 -0.051 0.000 1.072 148 V CA -0.533 61.704 62.300 -0.105 0.000 0.937 148 V CB 2.613 34.342 31.823 -0.158 0.000 1.013 148 V HN 0.960 nan 8.190 nan 0.000 0.430 149 S N 4.579 120.280 115.700 0.002 0.000 2.614 149 S HA 0.542 4.764 4.470 -0.413 0.000 0.265 149 S C -0.114 174.511 174.600 0.043 0.000 1.303 149 S CA -0.516 57.731 58.200 0.079 0.000 1.000 149 S CB 0.464 63.705 63.200 0.069 0.000 0.935 149 S HN 0.465 nan 8.310 nan 0.000 0.551 150 I N 2.101 122.758 120.570 0.146 0.000 2.683 150 I HA 0.125 4.047 4.170 -0.413 0.000 0.286 150 I C 0.698 176.824 176.117 0.014 0.000 1.175 150 I CA 0.275 61.636 61.300 0.102 0.000 1.429 150 I CB 0.112 38.233 38.000 0.202 0.000 1.371 150 I HN 0.447 nan 8.210 nan 0.000 0.569 151 K N 7.442 127.816 120.400 -0.043 0.000 2.221 151 K HA 0.562 4.634 4.320 -0.413 0.000 0.243 151 K C -2.356 174.210 176.600 -0.057 0.000 0.968 151 K CA -1.799 54.459 56.287 -0.048 0.000 0.846 151 K CB 0.978 33.440 32.500 -0.064 0.000 1.141 151 K HN 0.283 nan 8.250 nan 0.000 0.434 152 P HA 0.111 nan 4.420 nan 0.000 0.272 152 P C -0.652 176.602 177.300 -0.076 0.000 1.223 152 P CA -0.561 62.502 63.100 -0.062 0.000 0.784 152 P CB 0.553 32.224 31.700 -0.048 0.000 0.923 153 L N 4.469 125.636 121.223 -0.093 0.000 2.280 153 L HA 0.493 4.585 4.340 -0.413 0.000 0.287 153 L C -2.326 174.487 176.870 -0.094 0.000 1.023 153 L CA -2.137 52.637 54.840 -0.109 0.000 0.819 153 L CB 0.403 42.373 42.059 -0.149 0.000 1.212 153 L HN 0.250 nan 8.230 nan 0.000 0.420 154 P HA 0.402 nan 4.420 nan 0.000 0.274 154 P C -0.165 177.086 177.300 -0.081 0.000 1.231 154 P CA -0.433 62.645 63.100 -0.036 0.000 0.790 154 P CB 0.702 32.406 31.700 0.005 0.000 0.951 155 G N 0.982 109.736 108.800 -0.076 0.000 2.634 155 G HA2 0.335 4.048 3.960 -0.413 0.000 0.255 155 G HA3 0.335 4.048 3.960 -0.413 0.000 0.255 155 G C -0.477 174.188 174.900 -0.392 0.000 1.205 155 G CA -0.740 44.229 45.100 -0.220 0.000 0.884 155 G HN 0.441 nan 8.290 nan 0.000 0.549 156 L N 1.110 122.052 121.223 -0.467 0.000 2.410 156 L HA 0.227 4.319 4.340 -0.413 0.000 0.273 156 L C -0.107 176.316 176.870 -0.744 0.000 1.152 156 L CA -0.136 54.422 54.840 -0.470 0.000 0.855 156 L CB 0.561 42.396 42.059 -0.373 0.000 1.129 156 L HN 0.476 nan 8.230 nan 0.000 0.463 157 H N 5.196 124.183 119.070 -0.138 0.000 2.854 157 H HA 0.369 4.678 4.556 -0.413 0.000 0.275 157 H C -1.146 174.115 175.328 -0.111 0.000 1.198 157 H CA -0.654 55.331 56.048 -0.104 0.000 1.489 157 H CB 1.341 31.058 29.762 -0.075 0.000 1.519 157 H HN 0.203 nan 8.280 nan 0.000 0.503 158 L N 2.244 123.413 121.223 -0.089 0.000 2.362 158 L HA 0.330 4.422 4.340 -0.413 0.000 0.275 158 L C 0.477 177.372 176.870 0.040 0.000 0.998 158 L CA -0.324 54.438 54.840 -0.130 0.000 0.820 158 L CB 2.088 43.859 42.059 -0.480 0.000 1.270 158 L HN 0.352 nan 8.230 nan 0.000 0.415 159 T N 1.998 116.641 114.554 0.147 0.000 2.788 159 T HA 0.286 4.389 4.350 -0.413 0.000 0.296 159 T C 0.130 175.008 174.700 0.297 0.000 1.009 159 T CA -0.338 61.869 62.100 0.179 0.000 0.949 159 T CB 0.541 69.471 68.868 0.104 0.000 0.946 159 T HN 0.513 nan 8.240 nan 0.000 0.453 160 T N 3.665 118.382 114.554 0.272 0.000 2.793 160 T HA 0.063 4.165 4.350 -0.413 0.000 0.289 160 T C 1.381 176.077 174.700 -0.006 0.000 0.956 160 T CA 0.284 62.444 62.100 0.100 0.000 1.177 160 T CB 0.587 69.487 68.868 0.053 0.000 0.897 160 T HN 0.539 nan 8.240 nan 0.000 0.533 161 T N 3.873 118.384 114.554 -0.072 0.000 3.033 161 T HA 0.201 4.303 4.350 -0.413 0.000 0.248 161 T C 0.852 175.489 174.700 -0.105 0.000 1.040 161 T CA 0.468 62.538 62.100 -0.050 0.000 1.133 161 T CB 0.233 69.101 68.868 0.001 0.000 0.895 161 T HN 0.415 nan 8.240 nan 0.000 0.465 162 R N 0.484 120.895 120.500 -0.148 0.000 2.629 162 R HA 0.425 4.517 4.340 -0.413 0.000 0.266 162 R C -2.080 174.125 176.300 -0.158 0.000 1.051 162 R CA -0.503 55.490 56.100 -0.179 0.000 0.895 162 R CB 1.735 31.825 30.300 -0.349 0.000 1.246 162 R HN 0.079 nan 8.270 nan 0.000 0.459 163 E N 1.914 122.013 120.200 -0.167 0.000 2.292 163 E HA 0.292 4.394 4.350 -0.413 0.000 0.272 163 E C -1.692 174.762 176.600 -0.243 0.000 0.881 163 E CA -0.789 55.492 56.400 -0.200 0.000 0.754 163 E CB 2.818 32.385 29.700 -0.222 0.000 1.201 163 E HN 0.387 nan 8.360 nan 0.000 0.425 164 Q N 1.864 121.492 119.800 -0.287 0.000 2.281 164 Q HA 0.215 4.308 4.340 -0.413 0.000 0.263 164 Q C -1.580 174.118 176.000 -0.503 0.000 0.989 164 Q CA -0.684 54.864 55.803 -0.426 0.000 0.852 164 Q CB 1.313 29.791 28.738 -0.435 0.000 1.337 164 Q HN 0.524 nan 8.270 nan 0.000 0.418 165 H N 1.860 120.700 119.070 -0.384 0.000 2.525 165 H HA 0.270 4.677 4.556 -0.248 0.000 0.339 165 H C -1.110 173.937 175.328 -0.469 0.000 1.109 165 H CA 0.003 55.890 56.048 -0.269 0.000 1.352 165 H CB 0.558 30.313 29.762 -0.012 0.000 1.461 165 H HN 0.518 nan 8.280 nan 0.000 0.533 166 W N 4.697 126.098 121.300 0.168 0.000 2.466 166 W HA 0.310 4.868 4.660 -0.170 0.000 0.303 166 W C -2.410 174.322 176.519 0.354 0.000 0.999 166 W CA -1.850 55.627 57.345 0.219 0.000 1.437 166 W CB 1.015 30.578 29.460 0.172 0.000 1.274 166 W HN 0.423 nan 8.180 nan 0.000 0.417 167 P HA 0.185 nan 4.420 nan 0.000 0.280 167 P C -0.123 177.407 177.300 0.383 0.000 1.272 167 P CA -0.279 63.096 63.100 0.459 0.000 0.819 167 P CB 1.685 33.685 31.700 0.500 0.000 1.122 168 D N -0.591 119.969 120.400 0.267 0.000 2.447 168 D HA 0.093 4.485 4.640 -0.413 0.000 0.265 168 D C 1.275 177.621 176.300 0.076 0.000 1.250 168 D CA -0.458 53.688 54.000 0.243 0.000 1.046 168 D CB 0.329 41.193 40.800 0.107 0.000 1.095 168 D HN 0.296 nan 8.370 nan 0.000 0.555 169 K N -1.133 119.000 120.400 -0.444 0.000 2.057 169 K HA -0.138 3.934 4.320 -0.413 0.000 0.207 169 K C 1.807 178.221 176.600 -0.309 0.000 1.049 169 K CA 1.469 57.144 56.287 -1.020 0.000 0.931 169 K CB -0.352 31.362 32.500 -1.310 0.000 0.714 169 K HN 0.420 nan 8.250 nan 0.000 0.440 170 T N -0.240 114.213 114.554 -0.169 0.000 2.674 170 T HA -0.083 4.019 4.350 -0.413 0.000 0.265 170 T C 1.730 176.445 174.700 0.025 0.000 1.039 170 T CA 1.502 63.562 62.100 -0.066 0.000 1.150 170 T CB -0.557 68.278 68.868 -0.054 0.000 0.864 170 T HN 0.549 nan 8.240 nan 0.000 0.427 171 G N 0.107 108.956 108.800 0.081 0.000 2.422 171 G HA2 -0.193 3.520 3.960 -0.413 0.000 0.218 171 G HA3 -0.193 3.520 3.960 -0.413 0.000 0.218 171 G C 1.469 176.506 174.900 0.229 0.000 1.140 171 G CA 0.361 45.549 45.100 0.147 0.000 0.775 171 G HN 0.572 nan 8.290 nan 0.000 0.545 172 W N 1.724 123.077 121.300 0.088 0.000 2.333 172 W HA -0.174 4.243 4.660 -0.405 0.000 0.316 172 W C 2.217 178.795 176.519 0.099 0.000 1.215 172 W CA 1.935 59.376 57.345 0.160 0.000 1.278 172 W CB -0.560 29.076 29.460 0.293 0.000 1.154 172 W HN 0.241 nan 8.180 nan 0.000 0.486 173 T N 1.585 116.220 114.554 0.136 0.000 2.699 173 T HA -0.312 3.790 4.350 -0.413 0.000 0.268 173 T C 1.666 176.332 174.700 -0.057 0.000 1.036 173 T CA 2.364 64.464 62.100 0.000 0.000 1.147 173 T CB -0.514 68.365 68.868 0.018 0.000 0.862 173 T HN 0.365 nan 8.240 nan 0.000 0.446 174 Q N 0.200 119.988 119.800 -0.019 0.000 2.167 174 Q HA 0.046 4.138 4.340 -0.413 0.000 0.202 174 Q C 2.291 178.257 176.000 -0.056 0.000 0.970 174 Q CA 0.713 56.501 55.803 -0.025 0.000 0.855 174 Q CB -0.338 28.403 28.738 0.006 0.000 0.911 174 Q HN 0.303 nan 8.270 nan 0.000 0.438 175 L N 0.789 121.966 121.223 -0.076 0.000 2.005 175 L HA -0.167 3.926 4.340 -0.413 0.000 0.207 175 L C 1.913 178.671 176.870 -0.187 0.000 1.072 175 L CA 1.570 56.345 54.840 -0.109 0.000 0.744 175 L CB -0.411 41.592 42.059 -0.094 0.000 0.895 175 L HN 0.152 nan 8.230 nan 0.000 0.433 176 I N -0.201 120.151 120.570 -0.364 0.000 2.179 176 I HA -0.243 3.679 4.170 -0.413 0.000 0.242 176 I C 2.530 178.542 176.117 -0.176 0.000 1.088 176 I CA 1.125 62.214 61.300 -0.351 0.000 1.357 176 I CB -1.480 36.238 38.000 -0.470 0.000 1.051 176 I HN 0.374 nan 8.210 nan 0.000 0.409 177 E N 0.321 120.444 120.200 -0.128 0.000 2.086 177 E HA -0.281 3.822 4.350 -0.413 0.000 0.200 177 E C 2.170 178.735 176.600 -0.058 0.000 1.012 177 E CA 1.474 57.831 56.400 -0.072 0.000 0.812 177 E CB -0.278 29.392 29.700 -0.049 0.000 0.743 177 E HN 0.271 nan 8.360 nan 0.000 0.453 178 L N 0.520 121.712 121.223 -0.051 0.000 2.046 178 L HA -0.105 3.988 4.340 -0.413 0.000 0.208 178 L C 2.078 178.960 176.870 0.020 0.000 1.077 178 L CA 2.138 56.971 54.840 -0.012 0.000 0.747 178 L CB -0.734 41.296 42.059 -0.048 0.000 0.896 178 L HN 0.066 nan 8.230 nan 0.000 0.432 179 A N -1.009 121.788 122.820 -0.038 0.000 1.898 179 A HA -0.190 3.882 4.320 -0.413 0.000 0.216 179 A C 2.312 179.751 177.584 -0.242 0.000 1.181 179 A CA 2.302 54.167 52.037 -0.287 0.000 0.620 179 A CB -1.340 17.427 19.000 -0.387 0.000 0.819 179 A HN 0.614 nan 8.150 nan 0.000 0.442 180 T N -1.851 112.614 114.554 -0.149 0.000 2.788 180 T HA -0.141 3.961 4.350 -0.413 0.000 0.268 180 T C 1.880 176.537 174.700 -0.073 0.000 1.044 180 T CA 1.500 63.538 62.100 -0.104 0.000 1.139 180 T CB -0.269 68.558 68.868 -0.069 0.000 0.867 180 T HN 0.433 nan 8.240 nan 0.000 0.454 181 K N 0.899 121.267 120.400 -0.053 0.000 2.057 181 K HA -0.112 3.960 4.320 -0.413 0.000 0.207 181 K C 2.355 178.942 176.600 -0.023 0.000 1.049 181 K CA 1.751 58.022 56.287 -0.026 0.000 0.931 181 K CB -0.450 32.044 32.500 -0.010 0.000 0.714 181 K HN 0.437 nan 8.250 nan 0.000 0.440 182 T N 1.135 115.669 114.554 -0.033 0.000 2.904 182 T HA -0.017 4.086 4.350 -0.413 0.000 0.267 182 T C 1.850 176.515 174.700 -0.058 0.000 1.059 182 T CA 0.765 62.854 62.100 -0.018 0.000 1.137 182 T CB 0.004 68.886 68.868 0.023 0.000 0.879 182 T HN 0.156 nan 8.240 nan 0.000 0.467 183 I N 1.395 121.904 120.570 -0.102 0.000 2.353 183 I HA -0.056 3.867 4.170 -0.413 0.000 0.248 183 I C 2.693 178.780 176.117 -0.050 0.000 1.119 183 I CA 0.660 61.905 61.300 -0.092 0.000 1.417 183 I CB -0.283 37.651 38.000 -0.110 0.000 1.078 183 I HN 0.171 nan 8.210 nan 0.000 0.421 184 A N -0.030 122.766 122.820 -0.040 0.000 2.248 184 A HA -0.157 3.916 4.320 -0.413 0.000 0.210 184 A C 1.924 179.500 177.584 -0.013 0.000 1.174 184 A CA 1.089 53.113 52.037 -0.023 0.000 0.750 184 A CB -0.566 18.423 19.000 -0.019 0.000 0.780 184 A HN 0.418 nan 8.150 nan 0.000 0.478 185 E N -1.513 118.681 120.200 -0.011 0.000 2.502 185 E HA 0.226 4.328 4.350 -0.413 0.000 0.194 185 E C 1.397 177.995 176.600 -0.003 0.000 1.062 185 E CA 0.447 56.847 56.400 -0.001 0.000 0.867 185 E CB -0.095 29.611 29.700 0.010 0.000 0.888 185 E HN 0.701 nan 8.360 nan 0.000 0.510 186 G N 0.866 109.660 108.800 -0.010 0.000 2.205 186 G HA2 -0.382 3.330 3.960 -0.413 0.000 0.261 186 G HA3 -0.382 3.330 3.960 -0.413 0.000 0.261 186 G C 0.867 175.761 174.900 -0.009 0.000 0.980 186 G CA 0.795 45.890 45.100 -0.010 0.000 0.632 186 G HN 0.392 nan 8.290 nan 0.000 0.533 187 E N -1.156 119.040 120.200 -0.007 0.000 2.132 187 E HA 0.296 4.399 4.350 -0.413 0.000 0.193 187 E C 0.861 177.454 176.600 -0.011 0.000 0.951 187 E CA -0.078 56.320 56.400 -0.004 0.000 0.843 187 E CB 0.255 29.959 29.700 0.007 0.000 0.807 187 E HN 0.330 nan 8.360 nan 0.000 0.467 188 L N 1.868 123.079 121.223 -0.021 0.000 2.319 188 L HA 0.076 4.168 4.340 -0.413 0.000 0.280 188 L C 0.104 176.940 176.870 -0.056 0.000 1.099 188 L CA 0.429 55.243 54.840 -0.044 0.000 0.828 188 L CB 0.874 42.885 42.059 -0.081 0.000 1.150 188 L HN -0.052 nan 8.230 nan 0.000 0.442 189 D N 3.543 123.915 120.400 -0.048 0.000 2.324 189 D HA 0.074 4.466 4.640 -0.413 0.000 0.212 189 D C 0.133 176.401 176.300 -0.053 0.000 0.984 189 D CA 0.618 54.592 54.000 -0.043 0.000 0.885 189 D CB 0.569 41.353 40.800 -0.026 0.000 0.996 189 D HN 0.454 nan 8.370 nan 0.000 0.505 190 K N 0.420 120.784 120.400 -0.061 0.000 2.572 190 K HA 0.397 4.469 4.320 -0.413 0.000 0.263 190 K C -2.209 174.346 176.600 -0.075 0.000 0.932 190 K CA -0.536 55.714 56.287 -0.061 0.000 0.838 190 K CB 2.883 35.370 32.500 -0.022 0.000 1.366 190 K HN -0.179 nan 8.250 nan 0.000 0.425 191 V N 4.158 124.011 119.914 -0.102 0.000 2.760 191 V HA 0.506 4.379 4.120 -0.413 0.000 0.309 191 V C -1.379 174.713 176.094 -0.003 0.000 1.077 191 V CA -0.622 61.632 62.300 -0.077 0.000 0.910 191 V CB 2.061 33.739 31.823 -0.242 0.000 1.008 191 V HN 0.549 nan 8.190 nan 0.000 0.424 192 V N 8.022 127.979 119.914 0.073 0.000 2.383 192 V HA 0.506 4.379 4.120 -0.413 0.000 0.275 192 V C -0.107 176.087 176.094 0.167 0.000 1.036 192 V CA -0.283 62.093 62.300 0.127 0.000 0.889 192 V CB 1.130 33.040 31.823 0.144 0.000 0.985 192 V HN 0.681 nan 8.190 nan 0.000 0.459 193 L N 4.469 125.819 121.223 0.213 0.000 2.362 193 L HA 0.921 5.013 4.340 -0.413 0.000 0.271 193 L C 0.151 177.312 176.870 0.485 0.000 1.002 193 L CA -0.407 54.594 54.840 0.268 0.000 0.818 193 L CB 2.015 44.158 42.059 0.141 0.000 1.298 193 L HN 0.719 nan 8.230 nan 0.000 0.420 194 A N 2.887 126.011 122.820 0.507 0.000 2.387 194 A HA 0.875 4.948 4.320 -0.413 0.000 0.303 194 A C -1.082 176.891 177.584 0.648 0.000 1.145 194 A CA -0.691 51.664 52.037 0.531 0.000 0.801 194 A CB 1.937 21.229 19.000 0.488 0.000 1.342 194 A HN 0.743 nan 8.150 nan 0.000 0.440 195 R N 0.234 120.926 120.500 0.320 0.000 2.561 195 R HA 0.636 4.729 4.340 -0.413 0.000 0.297 195 R C -0.878 175.327 176.300 -0.159 0.000 0.969 195 R CA -0.349 55.858 56.100 0.178 0.000 0.879 195 R CB 1.696 31.885 30.300 -0.184 0.000 1.178 195 R HN 0.981 nan 8.270 nan 0.000 0.445 196 A N 2.792 125.281 122.820 -0.553 0.000 2.290 196 A HA 0.462 4.535 4.320 -0.413 0.000 0.310 196 A C -0.699 176.805 177.584 -0.133 0.000 1.202 196 A CA -0.392 51.228 52.037 -0.693 0.000 0.837 196 A CB 1.268 19.532 19.000 -1.226 0.000 1.139 196 A HN 0.693 nan 8.150 nan 0.000 0.509 197 T N 2.850 117.308 114.554 -0.160 0.000 2.842 197 T HA 0.275 4.378 4.350 -0.413 0.000 0.308 197 T C -1.004 173.646 174.700 -0.084 0.000 1.041 197 T CA -0.379 61.698 62.100 -0.039 0.000 0.964 197 T CB 0.489 69.346 68.868 -0.019 0.000 0.972 197 T HN 0.591 nan 8.240 nan 0.000 0.460 198 D N 3.111 123.526 120.400 0.026 0.000 2.339 198 D HA 0.254 4.646 4.640 -0.413 0.000 0.256 198 D C -0.515 175.756 176.300 -0.048 0.000 1.214 198 D CA -0.330 53.691 54.000 0.035 0.000 0.877 198 D CB 0.936 41.903 40.800 0.279 0.000 1.111 198 D HN 0.176 nan 8.370 nan 0.000 0.478 199 L N 3.850 124.975 121.223 -0.164 0.000 2.319 199 L HA 0.239 4.331 4.340 -0.413 0.000 0.281 199 L C -0.395 176.112 176.870 -0.605 0.000 1.005 199 L CA -0.652 53.978 54.840 -0.350 0.000 0.828 199 L CB 1.043 42.916 42.059 -0.310 0.000 1.227 199 L HN 0.314 nan 8.230 nan 0.000 0.415 200 H N 3.600 122.298 119.070 -0.621 0.000 2.463 200 H HA 0.654 4.949 4.556 -0.435 0.000 0.332 200 H C -0.884 173.968 175.328 -0.793 0.000 1.127 200 H CA -0.023 55.720 56.048 -0.509 0.000 1.238 200 H CB 1.108 30.730 29.762 -0.234 0.000 1.478 200 H HN 0.320 nan 8.280 nan 0.000 0.499 201 F N -0.441 119.561 119.950 0.087 0.000 2.579 201 F HA 0.425 4.725 4.527 -0.379 0.000 0.324 201 F C 1.308 177.138 175.800 0.050 0.000 1.058 201 F CA -0.992 57.036 58.000 0.045 0.000 0.944 201 F CB 1.482 40.486 39.000 0.006 0.000 1.245 201 F HN 0.632 nan 8.300 nan 0.000 0.477 202 A N 0.567 123.529 122.820 0.237 0.000 2.076 202 A HA 0.044 4.116 4.320 -0.413 0.000 0.220 202 A C 0.666 178.324 177.584 0.123 0.000 1.160 202 A CA 1.648 53.768 52.037 0.138 0.000 0.653 202 A CB -0.771 18.291 19.000 0.104 0.000 0.801 202 A HN 0.655 nan 8.150 nan 0.000 0.455 203 S N -2.630 113.160 115.700 0.149 0.000 2.651 203 S HA 0.660 4.882 4.470 -0.413 0.000 0.279 203 S C -3.397 171.265 174.600 0.103 0.000 1.148 203 S CA -1.847 56.410 58.200 0.096 0.000 0.837 203 S CB 1.302 64.535 63.200 0.055 0.000 1.138 203 S HN -0.053 nan 8.310 nan 0.000 0.478 204 P HA 0.271 nan 4.420 nan 0.000 0.269 204 P C -0.969 176.336 177.300 0.007 0.000 1.215 204 P CA -0.398 62.733 63.100 0.053 0.000 0.780 204 P CB 0.304 32.027 31.700 0.037 0.000 0.898 205 V N 2.868 122.781 119.914 -0.002 0.000 2.439 205 V HA 0.190 4.062 4.120 -0.413 0.000 0.282 205 V C 0.690 176.739 176.094 -0.075 0.000 1.039 205 V CA -0.508 61.737 62.300 -0.091 0.000 0.913 205 V CB 0.858 32.627 31.823 -0.090 0.000 0.983 205 V HN 0.485 nan 8.190 nan 0.000 0.460 206 N N 3.686 122.316 118.700 -0.116 0.000 2.421 206 N HA 0.213 4.706 4.740 -0.413 0.000 0.260 206 N C 0.963 176.363 175.510 -0.183 0.000 1.173 206 N CA 0.402 53.383 53.050 -0.116 0.000 0.960 206 N CB 1.373 39.788 38.487 -0.119 0.000 1.273 206 N HN 0.790 nan 8.380 nan 0.000 0.497 207 A N 3.790 126.514 122.820 -0.161 0.000 1.933 207 A HA -0.105 3.967 4.320 -0.413 0.000 0.218 207 A C 2.095 179.314 177.584 -0.607 0.000 1.175 207 A CA 1.767 53.630 52.037 -0.290 0.000 0.628 207 A CB -0.696 18.238 19.000 -0.110 0.000 0.814 207 A HN 0.676 nan 8.150 nan 0.000 0.444 208 A N -0.243 122.270 122.820 -0.512 0.000 1.933 208 A HA 0.174 4.247 4.320 -0.413 0.000 0.218 208 A C 2.455 179.767 177.584 -0.454 0.000 1.175 208 A CA 2.003 53.695 52.037 -0.576 0.000 0.628 208 A CB -0.854 18.013 19.000 -0.222 0.000 0.814 208 A HN 1.021 nan 8.150 nan 0.000 0.444 209 A N -0.953 121.668 122.820 -0.332 0.000 1.929 209 A HA 0.000 4.072 4.320 -0.413 0.000 0.216 209 A C 2.219 179.615 177.584 -0.314 0.000 1.176 209 A CA 1.551 53.415 52.037 -0.289 0.000 0.628 209 A CB -0.484 18.378 19.000 -0.230 0.000 0.816 209 A HN 0.571 nan 8.150 nan 0.000 0.444 210 M N -1.502 117.901 119.600 -0.330 0.000 2.080 210 M HA -0.196 4.036 4.480 -0.413 0.000 0.260 210 M C 2.249 178.335 176.300 -0.358 0.000 1.068 210 M CA 2.477 57.588 55.300 -0.316 0.000 1.109 210 M CB -0.187 32.240 32.600 -0.288 0.000 1.342 210 M HN 0.453 nan 8.290 nan 0.000 0.405 211 M N 0.472 119.788 119.600 -0.473 0.000 2.080 211 M HA -0.142 4.091 4.480 -0.413 0.000 0.260 211 M C 2.086 178.116 176.300 -0.450 0.000 1.068 211 M CA 2.362 57.365 55.300 -0.494 0.000 1.109 211 M CB -0.687 31.515 32.600 -0.665 0.000 1.342 211 M HN 0.348 nan 8.290 nan 0.000 0.405 212 A N -0.310 122.252 122.820 -0.431 0.000 1.902 212 A HA 0.002 4.075 4.320 -0.413 0.000 0.217 212 A C 2.389 179.790 177.584 -0.304 0.000 1.181 212 A CA 2.213 54.027 52.037 -0.372 0.000 0.623 212 A CB -1.536 17.270 19.000 -0.323 0.000 0.818 212 A HN 0.674 nan 8.150 nan 0.000 0.443 213 A N -0.958 121.697 122.820 -0.275 0.000 1.908 213 A HA -0.143 3.930 4.320 -0.413 0.000 0.218 213 A C 2.486 179.941 177.584 -0.216 0.000 1.181 213 A CA 2.279 54.181 52.037 -0.225 0.000 0.627 213 A CB -0.936 17.934 19.000 -0.215 0.000 0.818 213 A HN 0.528 nan 8.150 nan 0.000 0.445 214 S N -1.193 114.356 115.700 -0.252 0.000 2.368 214 S HA -0.143 4.080 4.470 -0.413 0.000 0.224 214 S C 2.202 176.634 174.600 -0.280 0.000 1.029 214 S CA 1.269 59.338 58.200 -0.219 0.000 0.988 214 S CB -0.348 62.727 63.200 -0.208 0.000 0.838 214 S HN 0.610 nan 8.310 nan 0.000 0.462 215 R N 0.527 120.726 120.500 -0.501 0.000 2.096 215 R HA -0.021 4.071 4.340 -0.413 0.000 0.235 215 R C 2.599 178.759 176.300 -0.234 0.000 1.127 215 R CA 1.362 57.087 56.100 -0.625 0.000 0.968 215 R CB -0.234 29.720 30.300 -0.577 0.000 0.861 215 R HN 0.331 nan 8.270 nan 0.000 0.440 216 R N 0.047 120.428 120.500 -0.198 0.000 2.081 216 R HA -0.102 3.990 4.340 -0.413 0.000 0.235 216 R C 1.996 178.247 176.300 -0.081 0.000 1.131 216 R CA 1.578 57.605 56.100 -0.123 0.000 0.960 216 R CB -0.015 30.209 30.300 -0.127 0.000 0.856 216 R HN 0.253 nan 8.270 nan 0.000 0.436 217 L N -0.617 120.557 121.223 -0.082 0.000 2.467 217 L HA 0.126 4.218 4.340 -0.413 0.000 0.213 217 L C 0.245 177.108 176.870 -0.012 0.000 1.053 217 L CA -0.092 54.720 54.840 -0.047 0.000 0.847 217 L CB 0.100 42.125 42.059 -0.057 0.000 1.075 217 L HN 0.022 nan 8.230 nan 0.000 0.479 218 N N 2.289 120.995 118.700 0.010 0.000 2.968 218 N HA 0.262 4.754 4.740 -0.413 0.000 0.271 218 N C -0.472 175.113 175.510 0.125 0.000 1.174 218 N CA 0.180 53.271 53.050 0.070 0.000 1.096 218 N CB 0.188 38.728 38.487 0.089 0.000 1.403 218 N HN 0.174 nan 8.380 nan 0.000 0.522 219 L N 0.749 122.009 121.223 0.062 0.000 2.453 219 L HA 0.224 4.317 4.340 -0.413 0.000 0.261 219 L C 0.960 177.834 176.870 0.007 0.000 1.179 219 L CA -0.621 54.247 54.840 0.046 0.000 0.813 219 L CB 0.301 42.371 42.059 0.019 0.000 1.110 219 L HN 0.373 nan 8.230 nan 0.000 0.466 220 N N -0.823 117.856 118.700 -0.036 0.000 2.782 220 N HA -0.165 4.327 4.740 -0.413 0.000 0.251 220 N C -0.842 174.595 175.510 -0.122 0.000 1.101 220 N CA 0.601 53.603 53.050 -0.079 0.000 0.764 220 N CB -1.514 36.954 38.487 -0.032 0.000 1.122 220 N HN 0.552 nan 8.380 nan 0.000 0.561 221 C N 0.604 119.787 119.300 -0.195 0.000 2.561 221 C HA 0.492 4.704 4.460 -0.413 0.000 0.319 221 C C 0.611 175.273 174.990 -0.546 0.000 1.198 221 C CA -1.003 57.874 59.018 -0.236 0.000 1.665 221 C CB 0.592 28.263 27.740 -0.114 0.000 2.258 221 C HN 0.245 nan 8.230 nan 0.000 0.493 222 Y N 2.516 122.587 120.300 -0.381 0.000 2.497 222 Y HA 0.243 4.545 4.550 -0.413 0.000 0.334 222 Y C 1.158 176.749 175.900 -0.516 0.000 1.199 222 Y CA 0.757 58.563 58.100 -0.489 0.000 1.425 222 Y CB 0.326 38.658 38.460 -0.213 0.000 1.291 222 Y HN 0.578 nan 8.280 nan 0.000 0.562 223 H N 4.468 123.501 119.070 -0.063 0.000 2.489 223 H HA 0.375 4.682 4.556 -0.414 0.000 0.343 223 H C -1.097 174.202 175.328 -0.048 0.000 1.086 223 H CA -1.071 54.921 56.048 -0.093 0.000 1.198 223 H CB 1.071 30.840 29.762 0.012 0.000 1.490 223 H HN 0.615 nan 8.280 nan 0.000 0.504 224 F N 1.294 121.336 119.950 0.153 0.000 2.569 224 F HA 0.527 4.805 4.527 -0.414 0.000 0.312 224 F C -1.560 174.323 175.800 0.139 0.000 1.109 224 F CA -1.338 56.744 58.000 0.137 0.000 0.919 224 F CB 1.659 40.883 39.000 0.373 0.000 1.211 224 F HN 0.305 nan 8.300 nan 0.000 0.446 225 Y N 4.752 124.986 120.300 -0.111 0.000 2.330 225 Y HA 0.662 4.965 4.550 -0.413 0.000 0.324 225 Y C -2.022 173.815 175.900 -0.105 0.000 1.093 225 Y CA -2.274 55.771 58.100 -0.092 0.000 1.103 225 Y CB 2.045 40.458 38.460 -0.078 0.000 1.183 225 Y HN 0.931 nan 8.280 nan 0.000 0.433 226 M N 6.500 126.059 119.600 -0.068 0.000 2.167 226 M HA 0.831 5.063 4.480 -0.413 0.000 0.333 226 M C -1.255 174.714 176.300 -0.552 0.000 1.030 226 M CA -0.425 54.710 55.300 -0.275 0.000 0.963 226 M CB 1.275 33.707 32.600 -0.280 0.000 1.589 226 M HN 0.775 nan 8.290 nan 0.000 0.431 227 A N 5.170 127.648 122.820 -0.571 0.000 2.343 227 A HA 0.438 4.510 4.320 -0.413 0.000 0.305 227 A C -0.022 177.470 177.584 -0.153 0.000 1.308 227 A CA -0.394 51.512 52.037 -0.218 0.000 0.949 227 A CB -0.621 18.404 19.000 0.042 0.000 1.148 227 A HN 0.992 nan 8.150 nan 0.000 0.545 228 F N 1.268 121.254 119.950 0.061 0.000 2.146 228 F HA 0.011 4.289 4.527 -0.415 0.000 0.298 228 F C 1.025 176.807 175.800 -0.029 0.000 1.096 228 F CA 1.696 59.721 58.000 0.042 0.000 1.275 228 F CB 0.126 39.163 39.000 0.062 0.000 1.008 228 F HN 0.720 nan 8.300 nan 0.000 0.480 229 D N -3.364 117.017 120.400 -0.033 0.000 2.851 229 D HA 0.238 4.630 4.640 -0.413 0.000 0.339 229 D C 0.949 176.731 176.300 -0.865 0.000 1.347 229 D CA -0.122 53.558 54.000 -0.533 0.000 0.888 229 D CB 0.093 40.760 40.800 -0.223 0.000 1.431 229 D HN -0.117 nan 8.370 nan 0.000 0.509 230 G N -0.981 107.124 108.800 -1.158 0.000 2.479 230 G HA2 -0.188 3.525 3.960 -0.413 0.000 0.220 230 G HA3 -0.188 3.525 3.960 -0.413 0.000 0.220 230 G C 0.872 175.673 174.900 -0.164 0.000 1.115 230 G CA 0.928 45.682 45.100 -0.576 0.000 0.757 230 G HN 0.427 nan 8.290 nan 0.000 0.560 231 E N -0.163 119.971 120.200 -0.111 0.000 2.460 231 E HA 0.146 4.248 4.350 -0.413 0.000 0.200 231 E C 0.131 176.774 176.600 0.072 0.000 1.011 231 E CA -0.081 56.320 56.400 0.002 0.000 0.912 231 E CB 0.483 30.190 29.700 0.011 0.000 0.953 231 E HN 0.267 nan 8.360 nan 0.000 0.494 232 N N 0.438 119.205 118.700 0.111 0.000 2.352 232 N HA 0.619 5.112 4.740 -0.413 0.000 0.291 232 N C -1.217 174.532 175.510 0.398 0.000 1.040 232 N CA -0.297 52.914 53.050 0.268 0.000 0.864 232 N CB 2.214 40.883 38.487 0.303 0.000 1.440 232 N HN -0.003 nan 8.380 nan 0.000 0.483 233 A N 1.220 124.296 122.820 0.427 0.000 2.566 233 A HA 0.799 4.871 4.320 -0.413 0.000 0.292 233 A C -1.946 175.954 177.584 0.527 0.000 1.112 233 A CA -0.592 51.664 52.037 0.366 0.000 0.707 233 A CB 1.732 20.947 19.000 0.358 0.000 1.302 233 A HN 0.509 nan 8.150 nan 0.000 0.409 234 F N 1.167 121.264 119.950 0.246 0.000 2.562 234 F HA 0.680 4.957 4.527 -0.418 0.000 0.319 234 F C -1.178 174.835 175.800 0.355 0.000 1.154 234 F CA -1.025 57.196 58.000 0.369 0.000 0.931 234 F CB 1.610 40.850 39.000 0.401 0.000 1.198 234 F HN 0.721 nan 8.300 nan 0.000 0.444 235 L N 3.536 124.549 121.223 -0.350 0.000 2.389 235 L HA 1.187 5.279 4.340 -0.413 0.000 0.249 235 L C -0.508 175.899 176.870 -0.772 0.000 1.083 235 L CA -0.743 53.861 54.840 -0.392 0.000 0.876 235 L CB 1.643 43.573 42.059 -0.216 0.000 1.489 235 L HN 0.857 nan 8.230 nan 0.000 0.412 236 G N -1.212 106.872 108.800 -1.193 0.000 2.322 236 G HA2 0.500 4.212 3.960 -0.413 0.000 0.295 236 G HA3 0.500 4.212 3.960 -0.413 0.000 0.295 236 G C -1.763 172.631 174.900 -0.844 0.000 1.369 236 G CA -0.431 44.139 45.100 -0.883 0.000 0.821 236 G HN 0.637 nan 8.290 nan 0.000 0.536 237 S N 0.119 115.676 115.700 -0.239 0.000 2.539 237 S HA 0.629 4.851 4.470 -0.413 0.000 0.235 237 S C -0.298 174.385 174.600 0.138 0.000 1.326 237 S CA -0.284 57.928 58.200 0.020 0.000 1.183 237 S CB 1.031 64.314 63.200 0.139 0.000 1.073 237 S HN 0.896 nan 8.310 nan 0.000 0.480 238 S N 3.647 119.522 115.700 0.291 0.000 2.475 238 S HA 0.532 4.755 4.470 -0.413 0.000 0.298 238 S C -1.885 172.901 174.600 0.310 0.000 1.119 238 S CA -1.850 56.558 58.200 0.346 0.000 1.085 238 S CB 1.054 64.535 63.200 0.470 0.000 1.028 238 S HN 0.396 nan 8.310 nan 0.000 0.489 239 P HA 0.103 nan 4.420 nan 0.000 0.249 239 P C -0.146 177.310 177.300 0.261 0.000 1.229 239 P CA 0.318 63.546 63.100 0.213 0.000 0.788 239 P CB 0.100 31.932 31.700 0.219 0.000 1.072 240 E N 0.712 121.078 120.200 0.276 0.000 2.187 240 E HA 0.338 4.441 4.350 -0.413 0.000 0.268 240 E C -0.512 176.173 176.600 0.143 0.000 0.896 240 E CA -1.167 55.346 56.400 0.189 0.000 0.766 240 E CB 1.547 31.294 29.700 0.078 0.000 1.142 240 E HN -0.165 nan 8.360 nan 0.000 0.408 241 R N 4.799 125.404 120.500 0.175 0.000 2.308 241 R HA 0.221 4.313 4.340 -0.413 0.000 0.305 241 R C 0.285 176.604 176.300 0.032 0.000 1.053 241 R CA -0.254 55.887 56.100 0.067 0.000 0.957 241 R CB 0.756 31.169 30.300 0.188 0.000 1.022 241 R HN 0.725 nan 8.270 nan 0.000 0.461 242 L N 3.583 124.807 121.223 0.001 0.000 2.022 242 L HA 0.235 4.327 4.340 -0.413 0.000 0.204 242 L C -0.150 176.878 176.870 0.263 0.000 1.076 242 L CA 1.010 55.928 54.840 0.130 0.000 0.749 242 L CB 0.103 42.285 42.059 0.205 0.000 0.903 242 L HN 0.827 nan 8.230 nan 0.000 0.439 243 W N -1.064 120.232 121.300 -0.007 0.000 3.074 243 W HA 0.540 4.952 4.660 -0.413 0.000 0.332 243 W C -1.280 175.229 176.519 -0.016 0.000 1.253 243 W CA -1.080 56.248 57.345 -0.028 0.000 1.180 243 W CB 0.569 30.000 29.460 -0.048 0.000 1.445 243 W HN -0.323 nan 8.180 nan 0.000 0.573 244 R N 3.091 123.624 120.500 0.056 0.000 2.621 244 R HA 0.569 4.661 4.340 -0.413 0.000 0.284 244 R C -1.576 174.822 176.300 0.163 0.000 0.998 244 R CA -0.986 55.075 56.100 -0.065 0.000 0.895 244 R CB 2.433 32.709 30.300 -0.040 0.000 1.195 244 R HN 0.891 nan 8.270 nan 0.000 0.450 245 R N 3.573 124.160 120.500 0.145 0.000 2.532 245 R HA 0.404 4.496 4.340 -0.413 0.000 0.297 245 R C -1.098 175.261 176.300 0.098 0.000 0.984 245 R CA -0.622 55.591 56.100 0.188 0.000 0.884 245 R CB 1.384 31.864 30.300 0.300 0.000 1.182 245 R HN 0.579 nan 8.270 nan 0.000 0.442 246 R N 4.183 124.739 120.500 0.094 0.000 2.310 246 R HA 0.181 4.273 4.340 -0.413 0.000 0.316 246 R C -0.245 176.100 176.300 0.074 0.000 1.004 246 R CA -0.547 55.603 56.100 0.082 0.000 0.900 246 R CB 1.017 31.372 30.300 0.091 0.000 1.152 246 R HN 0.902 nan 8.270 nan 0.000 0.513 247 D N 1.725 122.162 120.400 0.061 0.000 4.541 247 D HA -0.340 4.052 4.640 -0.413 0.000 0.226 247 D C 0.631 176.957 176.300 0.044 0.000 0.548 247 D CA 2.016 56.043 54.000 0.046 0.000 1.208 247 D CB -0.135 40.689 40.800 0.040 0.000 0.737 247 D HN 0.440 nan 8.370 nan 0.000 0.401 248 K N 0.971 121.399 120.400 0.046 0.000 2.360 248 K HA 0.383 4.455 4.320 -0.413 0.000 0.196 248 K C 0.272 176.908 176.600 0.059 0.000 1.049 248 K CA 0.419 56.729 56.287 0.039 0.000 1.049 248 K CB 0.990 33.507 32.500 0.027 0.000 0.881 248 K HN 0.295 nan 8.250 nan 0.000 0.542 249 A N 2.128 124.999 122.820 0.085 0.000 2.404 249 A HA 0.248 4.320 4.320 -0.413 0.000 0.273 249 A C -0.551 177.100 177.584 0.111 0.000 1.144 249 A CA -0.198 51.913 52.037 0.123 0.000 0.806 249 A CB 0.187 19.287 19.000 0.166 0.000 1.080 249 A HN 0.192 nan 8.150 nan 0.000 0.509 250 L N 3.706 124.989 121.223 0.100 0.000 2.333 250 L HA 0.558 4.650 4.340 -0.413 0.000 0.280 250 L C -0.378 176.491 176.870 -0.002 0.000 1.004 250 L CA -0.409 54.473 54.840 0.069 0.000 0.820 250 L CB 1.431 43.511 42.059 0.034 0.000 1.247 250 L HN 0.877 nan 8.230 nan 0.000 0.416 251 R N 2.566 123.025 120.500 -0.068 0.000 2.494 251 R HA 0.587 4.679 4.340 -0.413 0.000 0.305 251 R C -0.625 175.618 176.300 -0.096 0.000 0.959 251 R CA -0.255 55.683 56.100 -0.270 0.000 0.864 251 R CB 2.283 32.303 30.300 -0.466 0.000 1.159 251 R HN 0.680 nan 8.270 nan 0.000 0.446 252 T N 0.994 115.482 114.554 -0.111 0.000 2.654 252 T HA 0.486 4.588 4.350 -0.413 0.000 0.289 252 T C -1.828 172.846 174.700 -0.044 0.000 1.062 252 T CA -0.678 61.413 62.100 -0.016 0.000 1.041 252 T CB 1.398 70.293 68.868 0.046 0.000 1.417 252 T HN 0.740 nan 8.240 nan 0.000 0.510 253 E N -0.138 120.064 120.200 0.004 0.000 2.388 253 E HA 0.620 4.722 4.350 -0.413 0.000 0.280 253 E C -1.624 174.992 176.600 0.027 0.000 1.019 253 E CA -1.348 55.061 56.400 0.014 0.000 0.806 253 E CB 1.442 31.156 29.700 0.024 0.000 1.246 253 E HN 0.682 nan 8.360 nan 0.000 0.443 254 A N 2.509 125.348 122.820 0.032 0.000 2.280 254 A HA 0.504 4.577 4.320 -0.413 0.000 0.320 254 A C -0.953 176.653 177.584 0.037 0.000 1.366 254 A CA -0.655 51.401 52.037 0.032 0.000 0.938 254 A CB 0.404 19.423 19.000 0.031 0.000 1.157 254 A HN 0.379 nan 8.150 nan 0.000 0.536 255 L N 2.931 124.171 121.223 0.028 0.000 2.372 255 L HA 0.869 4.961 4.340 -0.413 0.000 0.273 255 L C -0.388 176.476 176.870 -0.010 0.000 0.989 255 L CA -0.464 54.387 54.840 0.019 0.000 0.841 255 L CB 0.453 42.518 42.059 0.011 0.000 1.225 255 L HN 1.192 nan 8.230 nan 0.000 0.414 256 A N 3.115 125.950 122.820 0.025 0.000 2.585 256 A HA 0.727 4.800 4.320 -0.413 0.000 0.299 256 A C -0.204 177.442 177.584 0.103 0.000 1.047 256 A CA -0.027 52.036 52.037 0.045 0.000 0.723 256 A CB 0.557 19.583 19.000 0.043 0.000 1.275 256 A HN 2.167 nan 8.150 nan 0.000 0.408 257 G N 0.418 109.306 108.800 0.146 0.000 3.225 257 G HA2 0.524 4.236 3.960 -0.413 0.000 0.686 257 G HA3 0.524 4.236 3.960 -0.413 0.000 0.686 257 G C -0.685 174.377 174.900 0.271 0.000 1.105 257 G CA -0.064 45.137 45.100 0.168 0.000 0.831 257 G HN 1.710 nan 8.290 nan 0.000 0.578 258 T N 1.243 115.956 114.554 0.265 0.000 2.933 258 T HA 0.810 4.913 4.350 -0.413 0.000 0.305 258 T C 0.265 175.090 174.700 0.208 0.000 1.092 258 T CA 0.009 62.261 62.100 0.254 0.000 1.008 258 T CB 2.143 71.177 68.868 0.278 0.000 1.102 258 T HN 1.726 nan 8.240 nan 0.000 0.469 259 V N -0.075 119.915 119.914 0.128 0.000 3.141 259 V HA 0.984 4.856 4.120 -0.413 0.000 0.312 259 V C 0.349 176.451 176.094 0.013 0.000 1.157 259 V CA -1.728 60.643 62.300 0.118 0.000 1.041 259 V CB 1.282 33.200 31.823 0.158 0.000 1.071 259 V HN 1.111 nan 8.190 nan 0.000 0.441 260 A N 1.485 124.298 122.820 -0.013 0.000 2.520 260 A HA 0.315 4.388 4.320 -0.413 0.000 0.235 260 A C 0.323 177.887 177.584 -0.033 0.000 1.065 260 A CA 0.455 52.472 52.037 -0.034 0.000 0.764 260 A CB -0.496 18.476 19.000 -0.046 0.000 1.002 260 A HN 1.038 nan 8.150 nan 0.000 0.502 261 N N 1.036 119.712 118.700 -0.039 0.000 2.445 261 N HA 0.187 4.679 4.740 -0.413 0.000 0.264 261 N C -0.481 175.015 175.510 -0.024 0.000 1.227 261 N CA -0.152 52.880 53.050 -0.030 0.000 0.963 261 N CB 0.540 39.008 38.487 -0.031 0.000 1.188 261 N HN 0.742 nan 8.380 nan 0.000 0.491 262 N N 0.550 119.240 118.700 -0.017 0.000 2.225 262 N HA 0.364 4.857 4.740 -0.413 0.000 0.298 262 N C -2.251 173.252 175.510 -0.012 0.000 1.076 262 N CA -1.695 51.346 53.050 -0.016 0.000 0.792 262 N CB 2.104 40.582 38.487 -0.015 0.000 1.498 262 N HN 0.289 nan 8.380 nan 0.000 0.474 263 P HA -0.065 nan 4.420 nan 0.000 0.218 263 P C -0.278 177.018 177.300 -0.006 0.000 1.148 263 P CA 1.063 64.157 63.100 -0.010 0.000 0.822 263 P CB 0.078 31.771 31.700 -0.011 0.000 0.784 264 D N -0.406 119.990 120.400 -0.006 0.000 2.371 264 D HA -0.026 4.367 4.640 -0.413 0.000 0.256 264 D C 0.805 177.106 176.300 0.001 0.000 1.193 264 D CA 0.117 54.115 54.000 -0.003 0.000 0.881 264 D CB 0.165 40.963 40.800 -0.003 0.000 1.143 264 D HN -0.145 nan 8.370 nan 0.000 0.473 265 D N 3.148 123.550 120.400 0.003 0.000 2.123 265 D HA -0.157 4.236 4.640 -0.413 0.000 0.196 265 D C 1.577 177.883 176.300 0.011 0.000 0.992 265 D CA 1.266 55.270 54.000 0.007 0.000 0.833 265 D CB 0.139 40.943 40.800 0.007 0.000 0.954 265 D HN 0.493 nan 8.370 nan 0.000 0.455 266 K N 0.028 120.434 120.400 0.011 0.000 2.026 266 K HA -0.180 3.892 4.320 -0.413 0.000 0.208 266 K C 2.129 178.739 176.600 0.017 0.000 1.048 266 K CA 1.035 57.330 56.287 0.015 0.000 0.929 266 K CB -0.104 32.404 32.500 0.012 0.000 0.713 266 K HN -0.042 nan 8.250 nan 0.000 0.439 267 Q N 1.009 120.815 119.800 0.010 0.000 2.096 267 Q HA -0.107 3.985 4.340 -0.413 0.000 0.204 267 Q C 1.921 177.929 176.000 0.013 0.000 0.982 267 Q CA 2.052 57.859 55.803 0.008 0.000 0.850 267 Q CB -0.464 28.272 28.738 -0.003 0.000 0.901 267 Q HN 0.324 nan 8.270 nan 0.000 0.422 268 A N 0.172 122.999 122.820 0.012 0.000 1.883 268 A HA -0.250 3.822 4.320 -0.413 0.000 0.217 268 A C 2.108 179.711 177.584 0.032 0.000 1.186 268 A CA 1.774 53.820 52.037 0.015 0.000 0.624 268 A CB -0.701 18.304 19.000 0.009 0.000 0.822 268 A HN 0.536 nan 8.150 nan 0.000 0.444 269 Q N -0.887 118.932 119.800 0.032 0.000 2.079 269 Q HA -0.218 3.874 4.340 -0.413 0.000 0.200 269 Q C 2.284 178.319 176.000 0.058 0.000 0.974 269 Q CA 1.742 57.570 55.803 0.041 0.000 0.840 269 Q CB -0.111 28.647 28.738 0.033 0.000 0.898 269 Q HN 0.824 nan 8.270 nan 0.000 0.430 270 Q N -0.045 119.789 119.800 0.056 0.000 2.119 270 Q HA -0.106 3.986 4.340 -0.413 0.000 0.201 270 Q C 2.177 178.247 176.000 0.116 0.000 0.972 270 Q CA 0.911 56.760 55.803 0.076 0.000 0.847 270 Q CB 0.033 28.805 28.738 0.056 0.000 0.903 270 Q HN 0.359 nan 8.270 nan 0.000 0.433 271 L N -0.287 120.991 121.223 0.093 0.000 2.093 271 L HA -0.119 3.974 4.340 -0.413 0.000 0.208 271 L C 2.323 179.324 176.870 0.217 0.000 1.085 271 L CA 1.062 55.977 54.840 0.124 0.000 0.755 271 L CB -0.608 41.478 42.059 0.045 0.000 0.904 271 L HN 0.347 nan 8.230 nan 0.000 0.435 272 G N -0.681 108.206 108.800 0.144 0.000 2.408 272 G HA2 -0.224 3.489 3.960 -0.413 0.000 0.217 272 G HA3 -0.224 3.489 3.960 -0.413 0.000 0.217 272 G C 1.418 176.395 174.900 0.130 0.000 1.150 272 G CA 0.431 45.609 45.100 0.130 0.000 0.776 272 G HN 0.374 nan 8.290 nan 0.000 0.542 273 E N -0.710 119.565 120.200 0.125 0.000 2.077 273 E HA -0.151 3.952 4.350 -0.413 0.000 0.193 273 E C 1.967 178.632 176.600 0.109 0.000 0.989 273 E CA 0.873 57.332 56.400 0.098 0.000 0.800 273 E CB -0.226 29.530 29.700 0.093 0.000 0.746 273 E HN 0.649 nan 8.360 nan 0.000 0.452 274 W N 1.253 122.564 121.300 0.019 0.000 2.335 274 W HA -0.241 4.171 4.660 -0.413 0.000 0.311 274 W C 1.999 178.534 176.519 0.026 0.000 1.213 274 W CA 1.229 58.587 57.345 0.021 0.000 1.274 274 W CB -0.419 29.053 29.460 0.020 0.000 1.148 274 W HN 0.092 nan 8.180 nan 0.000 0.498 275 L N 0.892 122.216 121.223 0.168 0.000 2.012 275 L HA -0.284 3.808 4.340 -0.413 0.000 0.210 275 L C 2.425 179.184 176.870 -0.184 0.000 1.073 275 L CA 2.275 57.080 54.840 -0.059 0.000 0.748 275 L CB -0.988 41.188 42.059 0.194 0.000 0.891 275 L HN 0.066 nan 8.230 nan 0.000 0.431 276 M N -1.120 118.431 119.600 -0.081 0.000 2.213 276 M HA -0.142 4.090 4.480 -0.413 0.000 0.263 276 M C 2.098 178.318 176.300 -0.132 0.000 1.062 276 M CA 1.705 56.962 55.300 -0.072 0.000 1.105 276 M CB -1.051 31.535 32.600 -0.022 0.000 1.385 276 M HN 0.486 nan 8.290 nan 0.000 0.417 277 A N -0.762 121.936 122.820 -0.204 0.000 2.218 277 A HA -0.014 4.058 4.320 -0.413 0.000 0.209 277 A C 0.432 177.819 177.584 -0.329 0.000 1.168 277 A CA 0.083 51.989 52.037 -0.218 0.000 0.804 277 A CB -0.496 18.398 19.000 -0.176 0.000 0.834 277 A HN 0.372 nan 8.150 nan 0.000 0.482 278 D N -0.296 119.801 120.400 -0.504 0.000 2.325 278 D HA 0.248 4.640 4.640 -0.413 0.000 0.251 278 D C 0.812 176.937 176.300 -0.292 0.000 1.196 278 D CA -0.027 53.620 54.000 -0.588 0.000 0.866 278 D CB 0.880 41.031 40.800 -1.083 0.000 1.101 278 D HN 0.241 nan 8.370 nan 0.000 0.476 279 D N 3.107 123.392 120.400 -0.191 0.000 2.116 279 D HA -0.252 4.141 4.640 -0.413 0.000 0.193 279 D C 1.672 177.930 176.300 -0.070 0.000 0.998 279 D CA 1.247 55.186 54.000 -0.101 0.000 0.836 279 D CB 0.282 41.044 40.800 -0.063 0.000 0.951 279 D HN 0.237 nan 8.370 nan 0.000 0.449 280 K N 0.452 120.818 120.400 -0.058 0.000 2.002 280 K HA -0.156 3.916 4.320 -0.413 0.000 0.209 280 K C 1.810 178.408 176.600 -0.003 0.000 1.048 280 K CA 1.283 57.565 56.287 -0.009 0.000 0.930 280 K CB -0.474 32.048 32.500 0.036 0.000 0.714 280 K HN 0.255 nan 8.250 nan 0.000 0.438 281 N N 1.060 119.744 118.700 -0.027 0.000 2.188 281 N HA -0.130 4.363 4.740 -0.413 0.000 0.184 281 N C 1.979 177.481 175.510 -0.013 0.000 1.018 281 N CA 0.936 53.986 53.050 -0.000 0.000 0.858 281 N CB -0.096 38.391 38.487 -0.001 0.000 0.989 281 N HN 0.361 nan 8.380 nan 0.000 0.426 282 Q N 0.766 120.534 119.800 -0.053 0.000 2.077 282 Q HA -0.122 3.970 4.340 -0.413 0.000 0.206 282 Q C 2.101 178.093 176.000 -0.013 0.000 0.989 282 Q CA 1.551 57.333 55.803 -0.036 0.000 0.853 282 Q CB -0.062 28.642 28.738 -0.057 0.000 0.907 282 Q HN 0.305 nan 8.270 nan 0.000 0.418 283 R N 0.172 120.664 120.500 -0.013 0.000 2.092 283 R HA -0.125 3.968 4.340 -0.413 0.000 0.231 283 R C 2.158 178.463 176.300 0.007 0.000 1.119 283 R CA 1.187 57.284 56.100 -0.004 0.000 0.970 283 R CB -0.106 30.189 30.300 -0.007 0.000 0.864 283 R HN 0.299 nan 8.270 nan 0.000 0.440 284 E N 0.591 120.801 120.200 0.017 0.000 2.130 284 E HA -0.245 3.858 4.350 -0.413 0.000 0.196 284 E C 1.794 178.414 176.600 0.033 0.000 0.998 284 E CA 1.196 57.615 56.400 0.032 0.000 0.806 284 E CB -0.008 29.725 29.700 0.054 0.000 0.738 284 E HN 0.261 nan 8.360 nan 0.000 0.459 285 N N 0.110 118.829 118.700 0.031 0.000 2.207 285 N HA -0.147 4.346 4.740 -0.413 0.000 0.182 285 N C 1.935 177.459 175.510 0.023 0.000 1.020 285 N CA 1.051 54.120 53.050 0.032 0.000 0.858 285 N CB -0.043 38.466 38.487 0.038 0.000 0.991 285 N HN 0.172 nan 8.380 nan 0.000 0.427 286 M N 0.824 120.433 119.600 0.015 0.000 2.213 286 M HA -0.035 4.197 4.480 -0.413 0.000 0.263 286 M C 1.467 177.773 176.300 0.009 0.000 1.062 286 M CA 0.931 56.238 55.300 0.011 0.000 1.105 286 M CB -0.469 32.133 32.600 0.005 0.000 1.385 286 M HN 0.050 nan 8.290 nan 0.000 0.417 287 L N -0.755 120.473 121.223 0.009 0.000 2.141 287 L HA -0.092 4.000 4.340 -0.413 0.000 0.209 287 L C 2.363 179.237 176.870 0.007 0.000 1.094 287 L CA 1.106 55.949 54.840 0.006 0.000 0.763 287 L CB -1.381 40.681 42.059 0.005 0.000 0.908 287 L HN 0.197 nan 8.230 nan 0.000 0.437 288 V N -1.137 118.785 119.914 0.013 0.000 2.323 288 V HA -0.191 3.682 4.120 -0.413 0.000 0.244 288 V C 2.580 178.681 176.094 0.011 0.000 1.041 288 V CA 1.341 63.649 62.300 0.013 0.000 1.025 288 V CB -0.794 31.041 31.823 0.020 0.000 0.656 288 V HN 0.374 nan 8.190 nan 0.000 0.451 289 V N 0.451 120.374 119.914 0.015 0.000 2.282 289 V HA -0.326 3.546 4.120 -0.413 0.000 0.249 289 V C 2.279 178.378 176.094 0.009 0.000 1.057 289 V CA 2.657 64.966 62.300 0.016 0.000 1.032 289 V CB -0.676 31.161 31.823 0.023 0.000 0.645 289 V HN 0.678 nan 8.190 nan 0.000 0.447 290 E N -0.020 120.184 120.200 0.005 0.000 2.085 290 E HA -0.278 3.825 4.350 -0.413 0.000 0.194 290 E C 1.969 178.565 176.600 -0.006 0.000 0.994 290 E CA 1.776 58.175 56.400 -0.000 0.000 0.801 290 E CB -0.264 29.435 29.700 -0.002 0.000 0.743 290 E HN 0.871 nan 8.360 nan 0.000 0.453 291 D N 0.546 120.942 120.400 -0.008 0.000 2.123 291 D HA -0.083 4.310 4.640 -0.413 0.000 0.200 291 D C 1.850 178.137 176.300 -0.022 0.000 0.976 291 D CA 0.785 54.775 54.000 -0.017 0.000 0.831 291 D CB 0.025 40.815 40.800 -0.016 0.000 0.974 291 D HN 0.089 nan 8.370 nan 0.000 0.469 292 I N -0.103 120.458 120.570 -0.014 0.000 2.286 292 I HA -0.217 3.705 4.170 -0.413 0.000 0.245 292 I C 2.194 178.301 176.117 -0.017 0.000 1.104 292 I CA 0.396 61.686 61.300 -0.018 0.000 1.397 292 I CB -0.140 37.857 38.000 -0.005 0.000 1.072 292 I HN 0.233 nan 8.210 nan 0.000 0.417 293 C N 0.092 119.388 119.300 -0.007 0.000 2.446 293 C HA -0.155 4.057 4.460 -0.413 0.000 0.277 293 C C 2.849 177.833 174.990 -0.011 0.000 1.275 293 C CA 0.688 59.704 59.018 -0.003 0.000 1.727 293 C CB -0.947 26.797 27.740 0.006 0.000 2.010 293 C HN 0.536 nan 8.230 nan 0.000 0.486 294 Q N 0.998 120.790 119.800 -0.014 0.000 2.020 294 Q HA -0.179 3.914 4.340 -0.413 0.000 0.202 294 Q C 2.391 178.374 176.000 -0.028 0.000 0.982 294 Q CA 1.574 57.366 55.803 -0.019 0.000 0.838 294 Q CB -0.336 28.390 28.738 -0.020 0.000 0.899 294 Q HN 0.529 nan 8.270 nan 0.000 0.423 295 R N 0.192 120.670 120.500 -0.037 0.000 2.159 295 R HA -0.055 4.038 4.340 -0.413 0.000 0.237 295 R C 2.262 178.531 176.300 -0.053 0.000 1.131 295 R CA 0.797 56.865 56.100 -0.053 0.000 0.982 295 R CB -0.438 29.819 30.300 -0.073 0.000 0.868 295 R HN 0.374 nan 8.270 nan 0.000 0.453 296 L N -0.269 120.927 121.223 -0.044 0.000 2.477 296 L HA 0.026 4.119 4.340 -0.413 0.000 0.220 296 L C 2.291 179.143 176.870 -0.031 0.000 1.106 296 L CA 0.164 54.977 54.840 -0.044 0.000 0.851 296 L CB -0.218 41.818 42.059 -0.038 0.000 0.994 296 L HN 0.107 nan 8.230 nan 0.000 0.462 297 Q N 0.666 120.452 119.800 -0.023 0.000 2.045 297 Q HA -0.337 3.755 4.340 -0.413 0.000 0.215 297 Q C 2.296 178.284 176.000 -0.020 0.000 1.026 297 Q CA 3.062 58.855 55.803 -0.017 0.000 0.885 297 Q CB -0.271 28.458 28.738 -0.015 0.000 0.984 297 Q HN 0.566 nan 8.270 nan 0.000 0.414 298 A N 0.014 122.820 122.820 -0.024 0.000 2.019 298 A HA -0.168 3.905 4.320 -0.413 0.000 0.219 298 A C 1.217 178.782 177.584 -0.031 0.000 1.164 298 A CA 1.786 53.808 52.037 -0.026 0.000 0.644 298 A CB -0.076 18.909 19.000 -0.026 0.000 0.805 298 A HN 0.399 nan 8.150 nan 0.000 0.449 299 D N -0.965 119.413 120.400 -0.038 0.000 2.431 299 D HA 0.107 4.499 4.640 -0.413 0.000 0.213 299 D C 0.588 176.863 176.300 -0.041 0.000 1.130 299 D CA 0.989 54.961 54.000 -0.046 0.000 0.834 299 D CB 0.533 41.293 40.800 -0.066 0.000 0.985 299 D HN 0.579 nan 8.370 nan 0.000 0.504 300 T N -3.283 111.255 114.554 -0.028 0.000 2.804 300 T HA 0.460 4.563 4.350 -0.413 0.000 0.290 300 T C -0.017 174.681 174.700 -0.002 0.000 1.099 300 T CA -0.692 61.399 62.100 -0.015 0.000 1.011 300 T CB 3.290 72.151 68.868 -0.011 0.000 1.291 300 T HN -0.323 nan 8.240 nan 0.000 0.523 301 Q N 0.168 119.974 119.800 0.010 0.000 3.067 301 Q HA 0.380 4.472 4.340 -0.413 0.000 0.200 301 Q C 0.084 176.098 176.000 0.024 0.000 1.068 301 Q CA -0.541 55.270 55.803 0.014 0.000 0.800 301 Q CB 0.692 29.441 28.738 0.017 0.000 2.832 301 Q HN 0.911 nan 8.270 nan 0.000 0.405 302 T N 1.210 115.780 114.554 0.026 0.000 2.792 302 T HA 0.123 4.225 4.350 -0.413 0.000 0.286 302 T C -0.175 174.557 174.700 0.053 0.000 0.970 302 T CA 0.053 62.173 62.100 0.032 0.000 1.187 302 T CB -0.798 68.084 68.868 0.023 0.000 0.915 302 T HN 0.289 nan 8.240 nan 0.000 0.529 303 L N 5.238 126.492 121.223 0.052 0.000 2.276 303 L HA 0.481 4.574 4.340 -0.413 0.000 0.286 303 L C -0.147 176.772 176.870 0.082 0.000 1.061 303 L CA -0.434 54.449 54.840 0.072 0.000 0.807 303 L CB 1.135 43.224 42.059 0.050 0.000 1.177 303 L HN 0.668 nan 8.230 nan 0.000 0.429 304 D N 3.670 124.147 120.400 0.129 0.000 2.425 304 D HA 0.357 4.749 4.640 -0.413 0.000 0.240 304 D C -1.174 175.226 176.300 0.167 0.000 1.080 304 D CA -0.191 53.888 54.000 0.131 0.000 0.836 304 D CB 1.830 42.706 40.800 0.127 0.000 1.125 304 D HN 0.107 nan 8.370 nan 0.000 0.525 305 V N 4.728 124.711 119.914 0.114 0.000 2.370 305 V HA 0.379 4.251 4.120 -0.413 0.000 0.283 305 V C 0.460 176.617 176.094 0.105 0.000 1.023 305 V CA -0.769 61.596 62.300 0.108 0.000 0.857 305 V CB 1.114 32.978 31.823 0.069 0.000 0.985 305 V HN 0.468 nan 8.190 nan 0.000 0.443 306 L N 7.788 129.089 121.223 0.131 0.000 2.456 306 L HA 0.449 4.542 4.340 -0.413 0.000 0.257 306 L C -1.861 175.056 176.870 0.079 0.000 1.162 306 L CA -1.301 53.607 54.840 0.113 0.000 0.808 306 L CB 0.581 42.733 42.059 0.155 0.000 1.136 306 L HN 0.442 nan 8.230 nan 0.000 0.466 307 P HA 0.110 nan 4.420 nan 0.000 0.269 307 P C -2.636 174.697 177.300 0.055 0.000 1.215 307 P CA -1.250 61.880 63.100 0.050 0.000 0.780 307 P CB -0.464 31.259 31.700 0.038 0.000 0.898 308 P HA 0.085 nan 4.420 nan 0.000 0.266 308 P C -0.440 176.891 177.300 0.052 0.000 1.195 308 P CA 0.485 63.614 63.100 0.049 0.000 0.768 308 P CB 0.628 32.349 31.700 0.036 0.000 0.838 309 Q N 0.518 120.355 119.800 0.062 0.000 2.387 309 Q HA 0.473 4.566 4.340 -0.413 0.000 0.273 309 Q C -0.857 175.185 176.000 0.069 0.000 1.089 309 Q CA -1.231 54.609 55.803 0.062 0.000 0.824 309 Q CB 2.432 31.210 28.738 0.068 0.000 1.367 309 Q HN 0.173 nan 8.270 nan 0.000 0.443 310 V N 2.528 122.481 119.914 0.064 0.000 2.498 310 V HA 0.248 4.121 4.120 -0.413 0.000 0.279 310 V C -0.545 175.591 176.094 0.070 0.000 1.048 310 V CA -0.463 61.880 62.300 0.071 0.000 0.967 310 V CB 1.070 32.931 31.823 0.062 0.000 0.988 310 V HN 0.517 nan 8.190 nan 0.000 0.473 311 L N 6.235 127.510 121.223 0.086 0.000 2.305 311 L HA 0.586 4.678 4.340 -0.413 0.000 0.284 311 L C -0.141 176.755 176.870 0.043 0.000 1.013 311 L CA -0.136 54.752 54.840 0.081 0.000 0.819 311 L CB 1.193 43.326 42.059 0.123 0.000 1.227 311 L HN 0.666 nan 8.230 nan 0.000 0.417 312 R N 5.311 125.826 120.500 0.025 0.000 2.294 312 R HA 0.725 4.817 4.340 -0.413 0.000 0.319 312 R C -1.525 174.775 176.300 -0.000 0.000 0.984 312 R CA -0.478 55.621 56.100 -0.002 0.000 0.861 312 R CB 0.711 31.014 30.300 0.005 0.000 1.104 312 R HN 0.816 nan 8.270 nan 0.000 0.451 313 L N 2.520 123.731 121.223 -0.020 0.000 2.230 313 L HA 0.502 4.595 4.340 -0.413 0.000 0.255 313 L C 1.700 178.565 176.870 -0.008 0.000 1.039 313 L CA -1.022 53.819 54.840 0.001 0.000 0.846 313 L CB 1.052 43.130 42.059 0.031 0.000 1.419 313 L HN 0.569 nan 8.230 nan 0.000 0.435 314 R N 0.205 120.708 120.500 0.004 0.000 2.094 314 R HA -0.108 3.985 4.340 -0.413 0.000 0.239 314 R C 0.816 177.109 176.300 -0.012 0.000 1.137 314 R CA 1.684 57.782 56.100 -0.003 0.000 0.943 314 R CB 0.139 30.440 30.300 0.001 0.000 0.850 314 R HN 0.458 nan 8.270 nan 0.000 0.433 315 K N -1.186 119.206 120.400 -0.013 0.000 2.402 315 K HA 0.247 4.319 4.320 -0.413 0.000 0.204 315 K C -0.336 176.243 176.600 -0.036 0.000 1.056 315 K CA 0.052 56.327 56.287 -0.021 0.000 1.069 315 K CB 1.767 34.258 32.500 -0.016 0.000 0.888 315 K HN -0.012 nan 8.250 nan 0.000 0.546 316 V N 1.334 121.212 119.914 -0.061 0.000 3.147 316 V HA 0.281 4.153 4.120 -0.413 0.000 0.306 316 V C -1.536 174.412 176.094 -0.243 0.000 1.209 316 V CA -0.803 61.418 62.300 -0.132 0.000 1.023 316 V CB 2.906 34.668 31.823 -0.101 0.000 1.059 316 V HN 0.099 nan 8.190 nan 0.000 0.435 317 Q N 2.951 122.564 119.800 -0.312 0.000 2.413 317 Q HA 0.668 4.761 4.340 -0.413 0.000 0.276 317 Q C -1.754 174.000 176.000 -0.410 0.000 1.099 317 Q CA -0.956 54.669 55.803 -0.296 0.000 0.814 317 Q CB 2.954 31.646 28.738 -0.077 0.000 1.379 317 Q HN 0.719 nan 8.270 nan 0.000 0.436 318 H N 0.428 119.548 119.070 0.084 0.000 2.895 318 H HA 0.432 4.739 4.556 -0.414 0.000 0.373 318 H C -0.711 174.663 175.328 0.076 0.000 1.174 318 H CA -0.688 55.411 56.048 0.086 0.000 1.144 318 H CB 1.426 31.240 29.762 0.085 0.000 1.793 318 H HN 0.436 nan 8.280 nan 0.000 0.551 319 L N 1.876 123.223 121.223 0.207 0.000 2.397 319 L HA 0.376 4.468 4.340 -0.413 0.000 0.271 319 L C 0.687 177.632 176.870 0.125 0.000 1.148 319 L CA -0.084 54.834 54.840 0.130 0.000 0.825 319 L CB 0.499 42.613 42.059 0.092 0.000 1.117 319 L HN 0.276 nan 8.230 nan 0.000 0.456 320 R N 3.582 124.141 120.500 0.099 0.000 2.522 320 R HA 0.402 4.494 4.340 -0.413 0.000 0.283 320 R C -1.479 174.866 176.300 0.074 0.000 1.074 320 R CA -0.685 55.467 56.100 0.087 0.000 0.925 320 R CB 1.708 32.067 30.300 0.098 0.000 1.205 320 R HN 0.681 nan 8.270 nan 0.000 0.436 321 R N 3.414 123.953 120.500 0.065 0.000 2.371 321 R HA 0.357 4.449 4.340 -0.413 0.000 0.312 321 R C -0.302 176.037 176.300 0.066 0.000 0.980 321 R CA -0.561 55.580 56.100 0.068 0.000 0.867 321 R CB 1.370 31.705 30.300 0.058 0.000 1.163 321 R HN 0.584 nan 8.270 nan 0.000 0.492 322 C N 3.585 122.936 119.300 0.084 0.000 2.703 322 C HA 0.293 4.506 4.460 -0.413 0.000 0.411 322 C C 0.814 175.853 174.990 0.081 0.000 1.290 322 C CA -0.063 58.991 59.018 0.060 0.000 2.054 322 C CB -0.487 27.331 27.740 0.130 0.000 2.732 322 C HN 0.668 nan 8.230 nan 0.000 0.650 323 I N 1.093 121.656 120.570 -0.011 0.000 2.534 323 I HA 0.323 4.246 4.170 -0.413 0.000 0.288 323 I C -1.170 174.908 176.117 -0.065 0.000 1.077 323 I CA -0.199 61.127 61.300 0.043 0.000 1.051 323 I CB 1.248 39.264 38.000 0.027 0.000 1.234 323 I HN 0.673 nan 8.210 nan 0.000 0.425 324 W N 4.598 125.922 121.300 0.040 0.000 2.587 324 W HA 0.723 5.136 4.660 -0.412 0.000 0.324 324 W C 0.255 176.791 176.519 0.029 0.000 1.040 324 W CA -0.552 56.817 57.345 0.040 0.000 1.222 324 W CB 1.941 31.423 29.460 0.036 0.000 1.381 324 W HN 0.300 nan 8.180 nan 0.000 0.483 325 T N 0.984 115.668 114.554 0.217 0.000 2.787 325 T HA 0.661 4.763 4.350 -0.413 0.000 0.297 325 T C -1.073 173.699 174.700 0.121 0.000 1.221 325 T CA -0.668 61.515 62.100 0.139 0.000 1.006 325 T CB 1.002 69.916 68.868 0.076 0.000 1.328 325 T HN 0.173 nan 8.240 nan 0.000 0.509 326 S N 1.716 117.464 115.700 0.080 0.000 2.454 326 S HA 0.640 4.862 4.470 -0.413 0.000 0.306 326 S C -0.327 174.288 174.600 0.025 0.000 1.100 326 S CA -0.726 57.509 58.200 0.058 0.000 1.087 326 S CB 0.902 64.132 63.200 0.050 0.000 1.019 326 S HN 0.600 nan 8.310 nan 0.000 0.480 327 L N 2.893 124.123 121.223 0.011 0.000 2.452 327 L HA 0.220 4.312 4.340 -0.413 0.000 0.267 327 L C 1.390 178.252 176.870 -0.012 0.000 1.188 327 L CA -0.513 54.317 54.840 -0.017 0.000 0.821 327 L CB 0.322 42.360 42.059 -0.035 0.000 1.102 327 L HN 0.595 nan 8.230 nan 0.000 0.470 328 N N 0.574 119.260 118.700 -0.023 0.000 2.171 328 N HA -0.023 4.470 4.740 -0.413 0.000 0.184 328 N C -0.054 175.441 175.510 -0.025 0.000 1.021 328 N CA 1.186 54.223 53.050 -0.021 0.000 0.854 328 N CB 0.097 38.569 38.487 -0.026 0.000 0.994 328 N HN 0.407 nan 8.380 nan 0.000 0.426 329 K N 0.414 120.792 120.400 -0.037 0.000 2.259 329 K HA 0.464 4.536 4.320 -0.413 0.000 0.249 329 K C -0.799 175.777 176.600 -0.040 0.000 0.942 329 K CA -0.682 55.582 56.287 -0.038 0.000 0.816 329 K CB 2.146 34.616 32.500 -0.049 0.000 1.155 329 K HN -0.099 nan 8.250 nan 0.000 0.428 330 A N 2.560 125.364 122.820 -0.027 0.000 3.026 330 A HA 0.045 4.118 4.320 -0.413 0.000 0.272 330 A C -0.329 177.235 177.584 -0.032 0.000 1.782 330 A CA 0.174 52.200 52.037 -0.019 0.000 1.451 330 A CB -0.648 18.350 19.000 -0.002 0.000 1.081 330 A HN 0.498 nan 8.150 nan 0.000 0.611 331 D N 0.964 121.326 120.400 -0.063 0.000 2.542 331 D HA 0.169 4.561 4.640 -0.413 0.000 0.252 331 D C -0.398 175.818 176.300 -0.140 0.000 1.222 331 D CA -0.348 53.600 54.000 -0.087 0.000 0.895 331 D CB 1.219 41.960 40.800 -0.100 0.000 1.207 331 D HN 0.296 nan 8.370 nan 0.000 0.558 332 D N 2.265 122.606 120.400 -0.098 0.000 2.269 332 D HA -0.095 4.297 4.640 -0.413 0.000 0.208 332 D C 2.014 178.148 176.300 -0.278 0.000 0.963 332 D CA 0.586 54.502 54.000 -0.141 0.000 0.864 332 D CB 0.634 41.504 40.800 0.116 0.000 0.936 332 D HN 0.372 nan 8.370 nan 0.000 0.505 333 V N 0.084 119.882 119.914 -0.193 0.000 2.548 333 V HA -0.147 3.726 4.120 -0.413 0.000 0.249 333 V C 2.093 178.052 176.094 -0.225 0.000 1.055 333 V CA 0.921 63.102 62.300 -0.197 0.000 1.065 333 V CB -0.393 31.350 31.823 -0.134 0.000 0.681 333 V HN 0.042 nan 8.190 nan 0.000 0.462 334 I N -0.149 120.284 120.570 -0.229 0.000 2.179 334 I HA -0.251 3.671 4.170 -0.413 0.000 0.242 334 I C 2.773 178.693 176.117 -0.328 0.000 1.088 334 I CA 1.974 63.146 61.300 -0.214 0.000 1.357 334 I CB -0.558 37.336 38.000 -0.178 0.000 1.051 334 I HN 0.398 nan 8.210 nan 0.000 0.409 335 C N 0.155 119.121 119.300 -0.556 0.000 2.432 335 C HA -0.172 4.040 4.460 -0.413 0.000 0.277 335 C C 2.691 177.099 174.990 -0.969 0.000 1.249 335 C CA 0.576 59.031 59.018 -0.939 0.000 1.725 335 C CB -0.920 25.744 27.740 -1.794 0.000 2.028 335 C HN 0.494 nan 8.230 nan 0.000 0.477 336 L N 0.116 120.767 121.223 -0.952 0.000 2.044 336 L HA -0.128 3.964 4.340 -0.413 0.000 0.205 336 L C 2.750 179.444 176.870 -0.294 0.000 1.075 336 L CA 1.915 56.404 54.840 -0.585 0.000 0.747 336 L CB -1.091 40.740 42.059 -0.381 0.000 0.903 336 L HN 0.543 nan 8.230 nan 0.000 0.435 337 H N -0.396 118.490 119.070 -0.305 0.000 2.389 337 H HA -0.139 4.170 4.556 -0.412 0.000 0.299 337 H C 2.029 177.240 175.328 -0.195 0.000 1.081 337 H CA 1.333 57.251 56.048 -0.217 0.000 1.345 337 H CB 0.467 30.119 29.762 -0.183 0.000 1.393 337 H HN 0.410 nan 8.280 nan 0.000 0.520 338 Q N 0.392 120.091 119.800 -0.169 0.000 2.123 338 Q HA -0.022 4.071 4.340 -0.413 0.000 0.199 338 Q C 2.757 178.636 176.000 -0.202 0.000 0.966 338 Q CA 0.615 56.316 55.803 -0.171 0.000 0.845 338 Q CB -0.013 28.646 28.738 -0.131 0.000 0.907 338 Q HN 0.479 nan 8.270 nan 0.000 0.439 339 L N -0.186 120.907 121.223 -0.216 0.000 2.145 339 L HA 0.031 4.124 4.340 -0.413 0.000 0.201 339 L C 1.407 178.198 176.870 -0.133 0.000 1.075 339 L CA 0.301 55.053 54.840 -0.147 0.000 0.773 339 L CB 0.064 42.058 42.059 -0.107 0.000 0.936 339 L HN 0.160 nan 8.230 nan 0.000 0.451 340 Q N 1.762 121.468 119.800 -0.157 0.000 2.267 340 Q HA 0.232 4.324 4.340 -0.413 0.000 0.255 340 Q C -2.389 173.466 176.000 -0.241 0.000 0.923 340 Q CA -1.961 53.753 55.803 -0.148 0.000 0.925 340 Q CB 1.451 30.125 28.738 -0.108 0.000 1.195 340 Q HN -0.047 nan 8.270 nan 0.000 0.417 341 P HA 0.146 nan 4.420 nan 0.000 0.294 341 P C -0.779 176.472 177.300 -0.081 0.000 1.294 341 P CA -0.378 62.630 63.100 -0.153 0.000 0.827 341 P CB 1.432 32.981 31.700 -0.251 0.000 0.992 342 T N -1.068 113.470 114.554 -0.026 0.000 2.788 342 T HA 0.422 4.525 4.350 -0.413 0.000 0.280 342 T C 1.354 176.061 174.700 0.012 0.000 0.984 342 T CA -0.244 61.846 62.100 -0.016 0.000 0.972 342 T CB 0.322 69.189 68.868 -0.001 0.000 1.039 342 T HN 0.316 nan 8.240 nan 0.000 0.530 343 A N -0.001 122.824 122.820 0.008 0.000 2.239 343 A HA 0.394 4.467 4.320 -0.413 0.000 0.209 343 A C 2.315 179.921 177.584 0.037 0.000 1.171 343 A CA 0.901 52.951 52.037 0.022 0.000 0.768 343 A CB -1.321 17.685 19.000 0.009 0.000 0.790 343 A HN 1.146 nan 8.150 nan 0.000 0.478 344 A N -1.386 121.456 122.820 0.037 0.000 2.119 344 A HA 0.278 4.350 4.320 -0.413 0.000 0.216 344 A C 1.736 179.359 177.584 0.064 0.000 1.152 344 A CA 1.591 53.654 52.037 0.042 0.000 0.708 344 A CB -0.013 19.003 19.000 0.027 0.000 0.805 344 A HN 0.426 nan 8.150 nan 0.000 0.460 345 V N -2.916 117.048 119.914 0.082 0.000 3.350 345 V HA 0.320 4.193 4.120 -0.413 0.000 0.246 345 V C 1.889 178.100 176.094 0.194 0.000 1.363 345 V CA 1.094 63.464 62.300 0.116 0.000 1.162 345 V CB 0.617 32.499 31.823 0.098 0.000 0.947 345 V HN 0.534 nan 8.190 nan 0.000 0.454 346 A N -0.909 122.026 122.820 0.191 0.000 2.083 346 A HA 0.814 4.887 4.320 -0.413 0.000 0.209 346 A C 1.036 178.697 177.584 0.129 0.000 1.969 346 A CA 1.021 53.201 52.037 0.239 0.000 0.933 346 A CB 0.475 19.616 19.000 0.235 0.000 1.304 346 A HN 0.950 nan 8.150 nan 0.000 0.621 347 G N -1.859 106.985 108.800 0.073 0.000 2.398 347 G HA2 0.477 4.190 3.960 -0.413 0.000 0.251 347 G HA3 0.477 4.190 3.960 -0.413 0.000 0.251 347 G C -2.263 172.644 174.900 0.011 0.000 1.277 347 G CA 0.103 45.224 45.100 0.035 0.000 0.927 347 G HN 1.246 nan 8.290 nan 0.000 0.477 348 L N 0.715 121.937 121.223 -0.003 0.000 2.526 348 L HA 0.682 4.775 4.340 -0.413 0.000 0.263 348 L C -2.585 174.276 176.870 -0.016 0.000 0.943 348 L CA -1.363 53.471 54.840 -0.010 0.000 0.859 348 L CB 2.369 44.422 42.059 -0.010 0.000 1.313 348 L HN 0.389 nan 8.230 nan 0.000 0.406 349 P HA 0.207 nan 4.420 nan 0.000 0.268 349 P C 0.177 177.472 177.300 -0.008 0.000 1.208 349 P CA -0.069 63.025 63.100 -0.011 0.000 0.777 349 P CB 0.568 32.264 31.700 -0.008 0.000 0.875 350 R N 1.886 122.374 120.500 -0.020 0.000 2.083 350 R HA -0.172 3.920 4.340 -0.413 0.000 0.237 350 R C 1.690 177.981 176.300 -0.016 0.000 1.137 350 R CA 2.078 58.161 56.100 -0.028 0.000 0.951 350 R CB -0.929 29.334 30.300 -0.061 0.000 0.851 350 R HN 0.665 nan 8.270 nan 0.000 0.434 351 D N 1.191 121.583 120.400 -0.014 0.000 2.097 351 D HA -0.194 4.198 4.640 -0.413 0.000 0.195 351 D C 2.002 178.319 176.300 0.028 0.000 0.989 351 D CA 1.333 55.332 54.000 -0.002 0.000 0.827 351 D CB -0.624 40.172 40.800 -0.007 0.000 0.966 351 D HN 0.241 nan 8.370 nan 0.000 0.456 352 L N 0.289 121.534 121.223 0.037 0.000 2.093 352 L HA -0.020 4.073 4.340 -0.413 0.000 0.208 352 L C 2.881 179.817 176.870 0.111 0.000 1.085 352 L CA 1.096 55.979 54.840 0.071 0.000 0.755 352 L CB -0.497 41.592 42.059 0.050 0.000 0.904 352 L HN 0.101 nan 8.230 nan 0.000 0.435 353 A N 0.021 122.887 122.820 0.077 0.000 1.854 353 A HA -0.202 3.870 4.320 -0.413 0.000 0.214 353 A C 2.453 180.135 177.584 0.164 0.000 1.192 353 A CA 1.326 53.425 52.037 0.104 0.000 0.611 353 A CB -0.587 18.448 19.000 0.058 0.000 0.832 353 A HN 0.265 nan 8.150 nan 0.000 0.442 354 R N -0.260 120.310 120.500 0.116 0.000 2.113 354 R HA -0.266 3.826 4.340 -0.413 0.000 0.244 354 R C 2.325 178.698 176.300 0.122 0.000 1.142 354 R CA 2.339 58.510 56.100 0.118 0.000 0.953 354 R CB -0.424 29.891 30.300 0.026 0.000 0.860 354 R HN 0.727 nan 8.270 nan 0.000 0.438 355 Q N -0.995 118.867 119.800 0.104 0.000 2.124 355 Q HA -0.190 3.902 4.340 -0.413 0.000 0.202 355 Q C 1.935 178.008 176.000 0.121 0.000 0.977 355 Q CA 1.850 57.705 55.803 0.087 0.000 0.850 355 Q CB -0.193 28.589 28.738 0.075 0.000 0.901 355 Q HN 0.351 nan 8.270 nan 0.000 0.429 356 F N 0.694 120.686 119.950 0.069 0.000 2.134 356 F HA -0.188 4.090 4.527 -0.415 0.000 0.299 356 F C 1.854 177.735 175.800 0.135 0.000 1.097 356 F CA 1.134 59.217 58.000 0.138 0.000 1.264 356 F CB 0.042 39.109 39.000 0.112 0.000 1.001 356 F HN -0.021 nan 8.300 nan 0.000 0.479 357 I N -0.076 120.681 120.570 0.312 0.000 2.179 357 I HA -0.318 3.604 4.170 -0.413 0.000 0.242 357 I C 2.677 178.813 176.117 0.032 0.000 1.088 357 I CA 1.241 62.650 61.300 0.182 0.000 1.357 357 I CB -0.805 37.311 38.000 0.193 0.000 1.051 357 I HN 0.201 nan 8.210 nan 0.000 0.409 358 A N 0.500 123.337 122.820 0.028 0.000 1.940 358 A HA -0.279 3.793 4.320 -0.413 0.000 0.219 358 A C 2.394 179.902 177.584 -0.127 0.000 1.176 358 A CA 2.107 54.122 52.037 -0.036 0.000 0.631 358 A CB -0.638 18.352 19.000 -0.017 0.000 0.814 358 A HN 0.382 nan 8.150 nan 0.000 0.446 359 R N -2.149 118.223 120.500 -0.213 0.000 2.093 359 R HA -0.048 4.044 4.340 -0.413 0.000 0.224 359 R C 1.625 177.554 176.300 -0.619 0.000 1.101 359 R CA 1.432 57.257 56.100 -0.460 0.000 0.979 359 R CB -0.100 29.815 30.300 -0.641 0.000 0.877 359 R HN 0.675 nan 8.270 nan 0.000 0.441 360 H N -0.977 117.935 119.070 -0.263 0.000 3.046 360 H HA 0.218 4.525 4.556 -0.415 0.000 0.262 360 H C -0.248 175.030 175.328 -0.083 0.000 1.044 360 H CA -0.205 55.707 56.048 -0.226 0.000 1.209 360 H CB 0.635 30.140 29.762 -0.429 0.000 1.507 360 H HN 0.198 nan 8.280 nan 0.000 0.507 361 E N 3.765 123.962 120.200 -0.005 0.000 2.299 361 E HA 0.042 4.144 4.350 -0.413 0.000 0.272 361 E C -1.684 174.863 176.600 -0.088 0.000 1.043 361 E CA -1.654 54.699 56.400 -0.078 0.000 0.895 361 E CB 1.154 30.673 29.700 -0.301 0.000 1.011 361 E HN 0.209 nan 8.360 nan 0.000 0.432 362 P HA 0.023 nan 4.420 nan 0.000 0.258 362 P C -0.882 176.572 177.300 0.257 0.000 1.403 362 P CA 0.378 63.621 63.100 0.239 0.000 0.826 362 P CB -0.493 31.474 31.700 0.445 0.000 1.414 363 F N -4.575 115.393 119.950 0.030 0.000 2.770 363 F HA 0.533 4.824 4.527 -0.393 0.000 0.313 363 F C -1.201 174.598 175.800 -0.002 0.000 1.154 363 F CA -1.158 56.812 58.000 -0.049 0.000 0.923 363 F CB 0.314 39.276 39.000 -0.064 0.000 1.301 363 F HN -0.498 nan 8.300 nan 0.000 0.449 364 T N 1.915 116.532 114.554 0.104 0.000 2.799 364 T HA 0.371 4.473 4.350 -0.413 0.000 0.286 364 T C 0.986 175.810 174.700 0.207 0.000 0.973 364 T CA -0.622 61.490 62.100 0.020 0.000 1.035 364 T CB 1.558 70.429 68.868 0.004 0.000 0.932 364 T HN 0.655 nan 8.240 nan 0.000 0.469 365 R N 1.705 122.228 120.500 0.038 0.000 2.090 365 R HA -0.024 4.069 4.340 -0.413 0.000 0.228 365 R C 1.433 177.725 176.300 -0.014 0.000 1.110 365 R CA 0.865 57.029 56.100 0.106 0.000 0.973 365 R CB -0.072 30.124 30.300 -0.175 0.000 0.869 365 R HN 0.914 nan 8.270 nan 0.000 0.440 366 E N -0.939 119.201 120.200 -0.100 0.000 3.211 366 E HA -0.337 3.766 4.350 -0.413 0.000 0.393 366 E C 0.809 177.154 176.600 -0.425 0.000 1.515 366 E CA 2.008 58.201 56.400 -0.345 0.000 1.385 366 E CB -1.399 28.098 29.700 -0.339 0.000 1.616 366 E HN 0.373 nan 8.360 nan 0.000 0.489 367 W N -0.237 120.915 121.300 -0.248 0.000 2.467 367 W HA 0.044 4.454 4.660 -0.416 0.000 0.275 367 W C 1.100 177.372 176.519 -0.411 0.000 1.239 367 W CA 0.203 57.222 57.345 -0.543 0.000 1.266 367 W CB -0.318 28.343 29.460 -1.331 0.000 1.112 367 W HN 0.340 nan 8.180 nan 0.000 0.576 368 Y N 1.823 121.955 120.300 -0.280 0.000 2.810 368 Y HA 0.122 4.432 4.550 -0.400 0.000 0.332 368 Y C 1.106 176.996 175.900 -0.017 0.000 1.243 368 Y CA 0.290 58.281 58.100 -0.180 0.000 1.537 368 Y CB 0.395 38.301 38.460 -0.923 0.000 1.265 368 Y HN 0.198 nan 8.280 nan 0.000 0.572 369 A N 3.213 125.638 122.820 -0.658 0.000 2.861 369 A HA -0.243 3.830 4.320 -0.413 0.000 0.261 369 A C 1.161 178.772 177.584 0.044 0.000 1.351 369 A CA 1.347 53.120 52.037 -0.441 0.000 0.904 369 A CB -2.189 16.442 19.000 -0.615 0.000 1.076 369 A HN 1.465 nan 8.150 nan 0.000 0.729 370 G N -1.005 107.850 108.800 0.092 0.000 3.086 370 G HA2 0.705 4.418 3.960 -0.413 0.000 0.159 370 G HA3 0.705 4.418 3.960 -0.413 0.000 0.159 370 G C 0.349 175.292 174.900 0.071 0.000 1.654 370 G CA 0.944 46.115 45.100 0.119 0.000 1.078 370 G HN 2.129 nan 8.290 nan 0.000 0.558 371 S N -2.698 113.054 115.700 0.087 0.000 2.588 371 S HA 0.747 4.969 4.470 -0.413 0.000 0.269 371 S C -0.939 173.758 174.600 0.161 0.000 1.157 371 S CA -0.068 58.168 58.200 0.060 0.000 0.824 371 S CB 1.663 64.876 63.200 0.021 0.000 1.126 371 S HN 1.893 nan 8.310 nan 0.000 0.464 372 A N 0.025 122.975 122.820 0.215 0.000 2.488 372 A HA 1.036 5.108 4.320 -0.413 0.000 0.298 372 A C 0.247 177.840 177.584 0.015 0.000 1.044 372 A CA -0.123 52.055 52.037 0.235 0.000 0.693 372 A CB 0.944 19.912 19.000 -0.053 0.000 1.272 372 A HN 2.519 nan 8.150 nan 0.000 0.402 373 G N 0.082 108.583 108.800 -0.497 0.000 2.439 373 G HA2 0.540 4.252 3.960 -0.413 0.000 0.186 373 G HA3 0.540 4.252 3.960 -0.413 0.000 0.186 373 G C -1.173 172.734 174.900 -1.656 0.000 1.260 373 G CA 0.443 44.570 45.100 -1.623 0.000 1.020 373 G HN 2.295 nan 8.290 nan 0.000 0.470 374 Y N -0.650 118.323 120.300 -2.212 0.000 2.571 374 Y HA 0.823 5.125 4.550 -0.413 0.000 0.341 374 Y C -0.739 174.563 175.900 -0.998 0.000 1.076 374 Y CA -1.364 55.772 58.100 -1.607 0.000 1.029 374 Y CB 1.317 38.343 38.460 -2.390 0.000 1.308 374 Y HN 1.082 nan 8.280 nan 0.000 0.461 375 L N 1.439 122.352 121.223 -0.517 0.000 2.354 375 L HA 1.052 5.144 4.340 -0.413 0.000 0.264 375 L C -0.596 176.195 176.870 -0.131 0.000 1.008 375 L CA -0.835 53.848 54.840 -0.262 0.000 0.819 375 L CB 2.358 44.410 42.059 -0.012 0.000 1.339 375 L HN 0.954 nan 8.230 nan 0.000 0.420 376 S N 0.958 116.629 115.700 -0.048 0.000 2.656 376 S HA 0.507 4.729 4.470 -0.413 0.000 0.273 376 S C 0.377 174.985 174.600 0.012 0.000 1.168 376 S CA -0.810 57.386 58.200 -0.007 0.000 0.817 376 S CB 1.412 64.625 63.200 0.022 0.000 1.146 376 S HN 0.600 nan 8.310 nan 0.000 0.475 377 L N 1.777 123.014 121.223 0.023 0.000 2.013 377 L HA -0.148 3.945 4.340 -0.413 0.000 0.212 377 L C 3.076 179.963 176.870 0.028 0.000 1.073 377 L CA 2.636 57.490 54.840 0.023 0.000 0.753 377 L CB -1.306 40.769 42.059 0.026 0.000 0.890 377 L HN 0.991 nan 8.230 nan 0.000 0.432 378 Q N 0.048 119.870 119.800 0.036 0.000 2.049 378 Q HA -0.118 3.974 4.340 -0.413 0.000 0.198 378 Q C 0.339 176.369 176.000 0.050 0.000 0.971 378 Q CA 0.899 56.727 55.803 0.041 0.000 0.833 378 Q CB 0.120 28.883 28.738 0.041 0.000 0.896 378 Q HN 0.686 nan 8.270 nan 0.000 0.434 379 Q N -0.020 119.815 119.800 0.058 0.000 2.511 379 Q HA 0.616 4.708 4.340 -0.413 0.000 0.289 379 Q C -1.388 174.591 176.000 -0.034 0.000 1.021 379 Q CA -0.837 54.996 55.803 0.050 0.000 0.785 379 Q CB 2.100 30.891 28.738 0.087 0.000 1.472 379 Q HN 0.205 nan 8.270 nan 0.000 0.411 380 S N -0.579 114.995 115.700 -0.210 0.000 2.596 380 S HA 0.738 4.961 4.470 -0.413 0.000 0.270 380 S C -1.369 172.675 174.600 -0.927 0.000 1.155 380 S CA -0.818 56.938 58.200 -0.739 0.000 0.827 380 S CB 2.260 65.299 63.200 -0.267 0.000 1.130 380 S HN 0.813 nan 8.310 nan 0.000 0.467 381 E N 0.274 119.541 120.200 -1.555 0.000 2.311 381 E HA 0.570 4.672 4.350 -0.413 0.000 0.281 381 E C -2.097 173.696 176.600 -1.345 0.000 0.905 381 E CA -0.558 55.213 56.400 -1.049 0.000 0.778 381 E CB 1.175 30.641 29.700 -0.390 0.000 1.240 381 E HN 0.565 nan 8.360 nan 0.000 0.410 382 F N 2.940 122.255 119.950 -1.059 0.000 2.532 382 F HA 0.484 4.763 4.527 -0.414 0.000 0.321 382 F C 0.385 175.877 175.800 -0.514 0.000 1.089 382 F CA -0.641 56.912 58.000 -0.745 0.000 0.926 382 F CB 1.320 39.774 39.000 -0.909 0.000 1.168 382 F HN 0.609 nan 8.300 nan 0.000 0.459 383 C N 0.526 119.633 119.300 -0.321 0.000 2.345 383 C HA 0.877 5.089 4.460 -0.413 0.000 0.370 383 C C -0.041 174.827 174.990 -0.203 0.000 1.209 383 C CA -1.043 57.677 59.018 -0.497 0.000 2.133 383 C CB 0.790 27.905 27.740 -1.042 0.000 2.293 383 C HN 0.563 nan 8.230 nan 0.000 0.544 384 V N 2.521 122.358 119.914 -0.128 0.000 2.530 384 V HA 0.217 4.089 4.120 -0.413 0.000 0.282 384 V C 0.756 176.827 176.094 -0.038 0.000 1.048 384 V CA 0.295 62.568 62.300 -0.045 0.000 0.997 384 V CB 1.262 33.086 31.823 0.002 0.000 0.987 384 V HN 0.991 nan 8.190 nan 0.000 0.477 385 S N 5.985 121.666 115.700 -0.032 0.000 3.864 385 S HA 0.214 4.436 4.470 -0.413 0.000 0.202 385 S C -0.026 174.776 174.600 0.337 0.000 1.402 385 S CA -0.321 57.954 58.200 0.124 0.000 1.072 385 S CB -0.865 62.527 63.200 0.319 0.000 1.383 385 S HN 0.370 nan 8.310 nan 0.000 0.458 386 L N 1.399 122.815 121.223 0.322 0.000 2.448 386 L HA 0.545 4.637 4.340 -0.413 0.000 0.258 386 L C 0.970 178.127 176.870 0.477 0.000 1.104 386 L CA -0.148 54.918 54.840 0.377 0.000 0.800 386 L CB -0.023 42.180 42.059 0.239 0.000 1.241 386 L HN 0.230 nan 8.230 nan 0.000 0.472 387 R N -1.124 119.638 120.500 0.436 0.000 3.423 387 R HA -0.140 3.952 4.340 -0.413 0.000 0.271 387 R C -0.371 176.069 176.300 0.234 0.000 1.093 387 R CA 0.752 57.022 56.100 0.284 0.000 0.730 387 R CB -2.811 27.625 30.300 0.226 0.000 1.190 387 R HN 0.813 nan 8.270 nan 0.000 0.437 388 S N -1.880 114.027 115.700 0.345 0.000 2.704 388 S HA 0.958 5.180 4.470 -0.413 0.000 0.296 388 S C -0.574 174.223 174.600 0.329 0.000 1.138 388 S CA -0.312 58.040 58.200 0.253 0.000 0.875 388 S CB 3.209 66.697 63.200 0.479 0.000 1.151 388 S HN 0.771 nan 8.310 nan 0.000 0.500 389 A N 0.656 123.575 122.820 0.166 0.000 2.517 389 A HA 0.722 4.794 4.320 -0.413 0.000 0.297 389 A C -1.136 176.696 177.584 0.412 0.000 1.050 389 A CA -0.767 51.416 52.037 0.244 0.000 0.694 389 A CB 1.481 20.512 19.000 0.053 0.000 1.277 389 A HN 0.839 nan 8.150 nan 0.000 0.400 390 K N 2.455 123.184 120.400 0.547 0.000 2.240 390 K HA 0.640 4.713 4.320 -0.413 0.000 0.271 390 K C -1.546 175.246 176.600 0.320 0.000 1.018 390 K CA -0.424 56.228 56.287 0.609 0.000 0.874 390 K CB 0.517 33.395 32.500 0.629 0.000 1.098 390 K HN 0.569 nan 8.250 nan 0.000 0.458 391 I N 2.752 123.508 120.570 0.310 0.000 2.362 391 I HA 0.155 4.077 4.170 -0.413 0.000 0.289 391 I C -0.620 175.615 176.117 0.197 0.000 0.994 391 I CA -0.158 61.259 61.300 0.195 0.000 1.158 391 I CB 2.087 40.176 38.000 0.148 0.000 1.315 391 I HN 0.445 nan 8.210 nan 0.000 0.451 392 S N 4.606 120.382 115.700 0.128 0.000 2.718 392 S HA 0.611 4.833 4.470 -0.413 0.000 0.294 392 S C 0.783 175.422 174.600 0.065 0.000 1.157 392 S CA -0.195 58.067 58.200 0.102 0.000 1.121 392 S CB 1.252 64.498 63.200 0.077 0.000 1.015 392 S HN 1.116 nan 8.310 nan 0.000 0.479 393 G N 4.312 113.155 108.800 0.073 0.000 2.698 393 G HA2 -0.414 3.298 3.960 -0.413 0.000 0.337 393 G HA3 -0.414 3.298 3.960 -0.413 0.000 0.337 393 G C 0.607 175.550 174.900 0.072 0.000 1.196 393 G CA 0.958 46.095 45.100 0.062 0.000 0.965 393 G HN 0.795 nan 8.290 nan 0.000 0.550 394 N N 0.597 119.341 118.700 0.073 0.000 2.214 394 N HA 0.278 4.771 4.740 -0.413 0.000 0.214 394 N C 0.124 175.699 175.510 0.109 0.000 1.132 394 N CA 0.748 53.880 53.050 0.136 0.000 0.856 394 N CB 0.651 39.223 38.487 0.143 0.000 1.020 394 N HN 0.627 nan 8.380 nan 0.000 0.509 395 V N 1.081 120.963 119.914 -0.054 0.000 2.435 395 V HA 0.415 4.288 4.120 -0.413 0.000 0.290 395 V C -0.071 176.012 176.094 -0.018 0.000 1.030 395 V CA -0.910 61.237 62.300 -0.255 0.000 0.881 395 V CB 1.902 33.449 31.823 -0.461 0.000 0.983 395 V HN -0.086 nan 8.190 nan 0.000 0.445 396 V N 5.052 124.988 119.914 0.037 0.000 2.357 396 V HA 0.462 4.335 4.120 -0.413 0.000 0.284 396 V C 0.192 176.267 176.094 -0.031 0.000 1.018 396 V CA -0.737 61.614 62.300 0.085 0.000 0.841 396 V CB 1.471 33.420 31.823 0.209 0.000 0.991 396 V HN 0.880 nan 8.190 nan 0.000 0.437 397 R N 5.148 125.608 120.500 -0.067 0.000 2.216 397 R HA 0.554 4.646 4.340 -0.413 0.000 0.332 397 R C -1.022 175.043 176.300 -0.391 0.000 1.056 397 R CA -0.372 55.584 56.100 -0.241 0.000 0.901 397 R CB 0.427 30.546 30.300 -0.302 0.000 1.039 397 R HN 0.701 nan 8.270 nan 0.000 0.456 398 L N 5.307 126.314 121.223 -0.360 0.000 2.325 398 L HA 0.420 4.513 4.340 -0.413 0.000 0.279 398 L C -0.791 175.791 176.870 -0.479 0.000 1.054 398 L CA -0.842 53.816 54.840 -0.303 0.000 0.804 398 L CB 1.090 43.069 42.059 -0.132 0.000 1.200 398 L HN 0.607 nan 8.230 nan 0.000 0.436 399 Y N 1.127 121.350 120.300 -0.128 0.000 2.485 399 Y HA 0.762 5.075 4.550 -0.395 0.000 0.345 399 Y C 0.123 175.852 175.900 -0.285 0.000 0.998 399 Y CA -0.797 57.081 58.100 -0.370 0.000 1.059 399 Y CB 2.218 40.257 38.460 -0.701 0.000 1.234 399 Y HN 0.610 nan 8.280 nan 0.000 0.461 400 A N 1.068 123.808 122.820 -0.133 0.000 2.574 400 A HA 0.875 4.948 4.320 -0.413 0.000 0.297 400 A C -0.912 176.721 177.584 0.082 0.000 1.062 400 A CA -0.241 51.796 52.037 0.001 0.000 0.686 400 A CB 1.483 20.426 19.000 -0.096 0.000 1.285 400 A HN 0.976 nan 8.150 nan 0.000 0.403 401 G N -0.750 108.193 108.800 0.237 0.000 2.660 401 G HA2 0.852 4.564 3.960 -0.413 0.000 0.294 401 G HA3 0.852 4.564 3.960 -0.413 0.000 0.294 401 G C -0.936 174.136 174.900 0.288 0.000 1.369 401 G CA 0.090 45.389 45.100 0.331 0.000 0.912 401 G HN 1.975 nan 8.290 nan 0.000 0.479 402 A N -0.067 122.959 122.820 0.343 0.000 2.381 402 A HA 0.803 4.876 4.320 -0.413 0.000 0.299 402 A C 0.255 177.986 177.584 0.245 0.000 1.049 402 A CA -0.015 52.203 52.037 0.302 0.000 0.715 402 A CB 1.407 20.654 19.000 0.412 0.000 1.222 402 A HN 1.755 nan 8.150 nan 0.000 0.428 403 G N 2.231 111.138 108.800 0.177 0.000 2.343 403 G HA2 0.469 4.181 3.960 -0.413 0.000 0.254 403 G HA3 0.469 4.181 3.960 -0.413 0.000 0.254 403 G C -0.078 174.876 174.900 0.090 0.000 1.277 403 G CA -0.094 45.078 45.100 0.120 0.000 0.909 403 G HN 0.542 nan 8.290 nan 0.000 0.502 404 I N 2.608 123.200 120.570 0.037 0.000 2.336 404 I HA 0.456 4.379 4.170 -0.413 0.000 0.292 404 I C 0.126 176.221 176.117 -0.038 0.000 0.991 404 I CA -0.722 60.569 61.300 -0.015 0.000 1.227 404 I CB 0.900 38.845 38.000 -0.091 0.000 1.366 404 I HN 0.096 nan 8.210 nan 0.000 0.466 405 V N 5.767 125.668 119.914 -0.023 0.000 3.159 405 V HA 0.408 4.281 4.120 -0.413 0.000 0.308 405 V C 0.166 176.248 176.094 -0.020 0.000 1.190 405 V CA -1.135 61.154 62.300 -0.019 0.000 1.037 405 V CB 3.051 34.880 31.823 0.009 0.000 1.060 405 V HN 0.834 nan 8.190 nan 0.000 0.437 406 R N 1.609 122.096 120.500 -0.021 0.000 2.504 406 R HA 0.319 4.411 4.340 -0.413 0.000 0.291 406 R C 0.994 177.295 176.300 0.001 0.000 0.974 406 R CA 1.602 57.693 56.100 -0.016 0.000 1.077 406 R CB -0.178 30.114 30.300 -0.013 0.000 0.926 406 R HN 1.447 nan 8.270 nan 0.000 0.407 407 G N 2.303 111.107 108.800 0.005 0.000 2.176 407 G HA2 -0.259 3.453 3.960 -0.413 0.000 0.232 407 G HA3 -0.259 3.453 3.960 -0.413 0.000 0.232 407 G C -0.120 174.804 174.900 0.040 0.000 0.986 407 G CA 0.108 45.222 45.100 0.024 0.000 0.643 407 G HN 0.652 nan 8.290 nan 0.000 0.522 408 S N 1.261 116.979 115.700 0.030 0.000 2.537 408 S HA 0.396 4.619 4.470 -0.413 0.000 0.286 408 S C -0.049 174.583 174.600 0.052 0.000 1.299 408 S CA 0.238 58.469 58.200 0.052 0.000 1.067 408 S CB 1.324 64.545 63.200 0.035 0.000 0.864 408 S HN 0.454 nan 8.310 nan 0.000 0.494 409 D N 3.365 123.819 120.400 0.089 0.000 2.280 409 D HA 0.303 4.696 4.640 -0.413 0.000 0.236 409 D C -1.864 174.515 176.300 0.133 0.000 1.082 409 D CA -2.396 51.659 54.000 0.092 0.000 0.834 409 D CB 1.598 42.459 40.800 0.102 0.000 1.100 409 D HN 0.087 nan 8.370 nan 0.000 0.486 410 P HA -0.140 nan 4.420 nan 0.000 0.215 410 P C 1.158 178.673 177.300 0.358 0.000 1.157 410 P CA 0.829 64.036 63.100 0.179 0.000 0.874 410 P CB 0.417 32.159 31.700 0.069 0.000 0.790 411 E N -0.154 120.186 120.200 0.234 0.000 2.077 411 E HA -0.223 3.880 4.350 -0.413 0.000 0.193 411 E C 2.068 178.824 176.600 0.261 0.000 0.989 411 E CA 1.303 57.842 56.400 0.231 0.000 0.800 411 E CB -0.280 29.492 29.700 0.119 0.000 0.746 411 E HN 0.353 nan 8.360 nan 0.000 0.452 412 Q N -0.088 119.838 119.800 0.211 0.000 2.124 412 Q HA -0.161 3.932 4.340 -0.413 0.000 0.202 412 Q C 2.018 178.163 176.000 0.243 0.000 0.977 412 Q CA 1.162 57.080 55.803 0.190 0.000 0.850 412 Q CB 0.075 28.908 28.738 0.159 0.000 0.901 412 Q HN 0.214 nan 8.270 nan 0.000 0.429 413 E N -0.167 120.241 120.200 0.347 0.000 2.107 413 E HA -0.172 3.930 4.350 -0.413 0.000 0.191 413 E C 1.551 178.417 176.600 0.444 0.000 0.982 413 E CA 0.511 57.179 56.400 0.447 0.000 0.809 413 E CB -0.348 29.680 29.700 0.546 0.000 0.756 413 E HN 0.525 nan 8.360 nan 0.000 0.459 414 W N 2.387 123.860 121.300 0.289 0.000 2.335 414 W HA -0.239 4.144 4.660 -0.461 0.000 0.311 414 W C 1.985 178.423 176.519 -0.135 0.000 1.213 414 W CA 1.750 58.985 57.345 -0.183 0.000 1.274 414 W CB -0.202 29.182 29.460 -0.127 0.000 1.148 414 W HN 0.169 nan 8.180 nan 0.000 0.498 415 Q N 0.290 120.176 119.800 0.144 0.000 2.096 415 Q HA -0.298 3.794 4.340 -0.413 0.000 0.204 415 Q C 2.293 178.265 176.000 -0.046 0.000 0.982 415 Q CA 2.282 58.104 55.803 0.033 0.000 0.850 415 Q CB -0.413 28.384 28.738 0.098 0.000 0.901 415 Q HN 0.413 nan 8.270 nan 0.000 0.422 416 E N 0.262 120.473 120.200 0.019 0.000 2.038 416 E HA -0.228 3.874 4.350 -0.413 0.000 0.195 416 E C 2.030 178.602 176.600 -0.047 0.000 1.000 416 E CA 1.845 58.264 56.400 0.032 0.000 0.803 416 E CB -0.318 29.457 29.700 0.125 0.000 0.750 416 E HN 0.592 nan 8.360 nan 0.000 0.448 417 I N -1.192 119.284 120.570 -0.156 0.000 2.493 417 I HA -0.152 3.771 4.170 -0.413 0.000 0.254 417 I C 1.589 177.498 176.117 -0.346 0.000 1.160 417 I CA 1.287 62.430 61.300 -0.261 0.000 1.445 417 I CB -0.253 37.467 38.000 -0.467 0.000 1.086 417 I HN -0.063 nan 8.210 nan 0.000 0.433 418 D N 1.819 121.950 120.400 -0.449 0.000 2.117 418 D HA -0.145 4.247 4.640 -0.413 0.000 0.198 418 D C 2.022 178.217 176.300 -0.175 0.000 0.982 418 D CA 1.132 54.913 54.000 -0.365 0.000 0.828 418 D CB -0.303 40.261 40.800 -0.393 0.000 0.967 418 D HN 0.369 nan 8.370 nan 0.000 0.464 419 N N 0.584 119.214 118.700 -0.117 0.000 2.166 419 N HA -0.101 4.391 4.740 -0.413 0.000 0.186 419 N C 1.637 177.132 175.510 -0.026 0.000 1.019 419 N CA 0.729 53.746 53.050 -0.056 0.000 0.856 419 N CB -0.021 38.448 38.487 -0.030 0.000 0.993 419 N HN 0.251 nan 8.380 nan 0.000 0.426 420 K N 0.778 121.170 120.400 -0.013 0.000 2.025 420 K HA 0.039 4.112 4.320 -0.413 0.000 0.207 420 K C 2.066 178.675 176.600 0.015 0.000 1.049 420 K CA 1.268 57.580 56.287 0.042 0.000 0.933 420 K CB -0.150 32.401 32.500 0.084 0.000 0.714 420 K HN 0.098 nan 8.250 nan 0.000 0.438 421 A N 1.377 124.166 122.820 -0.052 0.000 1.972 421 A HA -0.102 3.970 4.320 -0.413 0.000 0.219 421 A C 2.323 179.883 177.584 -0.041 0.000 1.169 421 A CA 1.709 53.712 52.037 -0.058 0.000 0.635 421 A CB -0.687 18.235 19.000 -0.130 0.000 0.810 421 A HN 0.339 nan 8.150 nan 0.000 0.446 422 A N -0.276 122.515 122.820 -0.047 0.000 1.940 422 A HA 0.056 4.128 4.320 -0.413 0.000 0.219 422 A C 2.398 179.969 177.584 -0.022 0.000 1.176 422 A CA 1.934 53.950 52.037 -0.036 0.000 0.631 422 A CB -1.407 17.570 19.000 -0.038 0.000 0.814 422 A HN 0.777 nan 8.150 nan 0.000 0.446 423 G N -0.735 108.061 108.800 -0.006 0.000 2.469 423 G HA2 -0.130 3.582 3.960 -0.413 0.000 0.220 423 G HA3 -0.130 3.582 3.960 -0.413 0.000 0.220 423 G C 1.354 176.243 174.900 -0.018 0.000 1.136 423 G CA 1.355 46.454 45.100 -0.001 0.000 0.759 423 G HN 0.381 nan 8.290 nan 0.000 0.562 424 L N -0.467 120.746 121.223 -0.017 0.000 2.221 424 L HA 0.341 4.433 4.340 -0.413 0.000 0.202 424 L C 2.676 179.521 176.870 -0.041 0.000 1.074 424 L CA 0.866 55.684 54.840 -0.038 0.000 0.795 424 L CB -0.711 41.333 42.059 -0.025 0.000 0.960 424 L HN 0.134 nan 8.230 nan 0.000 0.458 425 R N -0.404 120.080 120.500 -0.027 0.000 2.096 425 R HA -0.154 3.938 4.340 -0.413 0.000 0.235 425 R C 1.919 178.206 176.300 -0.023 0.000 1.127 425 R CA 1.892 57.982 56.100 -0.016 0.000 0.968 425 R CB -0.170 30.119 30.300 -0.017 0.000 0.861 425 R HN 0.545 nan 8.270 nan 0.000 0.440 426 T N -1.415 113.119 114.554 -0.034 0.000 3.098 426 T HA -0.023 4.079 4.350 -0.413 0.000 0.266 426 T C 1.799 176.464 174.700 -0.058 0.000 1.145 426 T CA 0.633 62.710 62.100 -0.038 0.000 1.092 426 T CB -0.131 68.715 68.868 -0.036 0.000 0.908 426 T HN 0.212 nan 8.240 nan 0.000 0.526 427 L N -0.592 120.586 121.223 -0.076 0.000 2.418 427 L HA 0.301 4.394 4.340 -0.413 0.000 0.218 427 L C 2.291 179.076 176.870 -0.141 0.000 1.125 427 L CA 0.512 55.284 54.840 -0.114 0.000 0.835 427 L CB -0.315 41.664 42.059 -0.133 0.000 0.953 427 L HN 0.271 nan 8.230 nan 0.000 0.454 428 L N -1.263 119.894 121.223 -0.110 0.000 2.425 428 L HA 0.123 4.215 4.340 -0.413 0.000 0.215 428 L C 0.479 177.309 176.870 -0.066 0.000 1.065 428 L CA 0.322 55.075 54.840 -0.144 0.000 0.842 428 L CB 0.324 42.353 42.059 -0.050 0.000 1.033 428 L HN 0.206 nan 8.230 nan 0.000 0.474 429 Q N 0.747 120.540 119.800 -0.013 0.000 2.464 429 Q HA 0.362 4.455 4.340 -0.413 0.000 0.256 429 Q C -0.608 175.382 176.000 -0.017 0.000 1.020 429 Q CA -0.542 55.270 55.803 0.014 0.000 0.716 429 Q CB 1.973 30.741 28.738 0.050 0.000 1.230 429 Q HN 0.041 nan 8.270 nan 0.000 0.494 430 M N 0.000 119.581 119.600 -0.031 0.000 2.572 430 M HA 0.000 4.232 4.480 -0.413 0.000 0.227 430 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 430 M CB 0.000 32.572 32.600 -0.047 0.000 1.302 430 M HN 0.000 nan 8.290 nan 0.000 0.411