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 3ipm_1_O DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA VEAHATIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEAD DATA SEQUENCE NLGVAVQHAV LKVIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR GGHLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.597 176.600 -0.004 0.000 0.988 4 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 R N 1.144 121.641 120.500 -0.005 0.000 2.127 5 R HA -0.199 4.141 4.340 -0.000 0.000 0.228 5 R C 1.967 178.263 176.300 -0.007 0.000 1.125 5 R CA 2.314 58.410 56.100 -0.006 0.000 0.904 5 R CB -0.728 29.568 30.300 -0.007 0.000 0.831 5 R HN 0.747 nan 8.270 nan 0.000 0.431 6 A N 1.216 124.032 122.820 -0.007 0.000 2.023 6 A HA -0.295 4.025 4.320 -0.000 0.000 0.223 6 A C 2.379 179.959 177.584 -0.006 0.000 1.180 6 A CA 2.233 54.266 52.037 -0.007 0.000 0.659 6 A CB -0.947 18.049 19.000 -0.007 0.000 0.817 6 A HN 0.547 nan 8.150 nan 0.000 0.466 7 A N -0.826 121.992 122.820 -0.005 0.000 1.898 7 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 7 A C 2.185 179.767 177.584 -0.004 0.000 1.181 7 A CA 1.333 53.368 52.037 -0.003 0.000 0.620 7 A CB -0.497 18.502 19.000 -0.002 0.000 0.819 7 A HN 0.493 nan 8.150 nan 0.000 0.442 8 L N -0.378 120.842 121.223 -0.006 0.000 1.989 8 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 8 L C 2.545 179.408 176.870 -0.012 0.000 1.071 8 L CA 1.636 56.471 54.840 -0.009 0.000 0.749 8 L CB -0.459 41.593 42.059 -0.011 0.000 0.890 8 L HN 0.425 nan 8.230 nan 0.000 0.431 9 I N -0.711 119.851 120.570 -0.012 0.000 2.127 9 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 9 I C 2.643 178.754 176.117 -0.009 0.000 1.075 9 I CA 1.413 62.704 61.300 -0.014 0.000 1.334 9 I CB -0.363 37.629 38.000 -0.013 0.000 1.040 9 I HN 0.363 nan 8.210 nan 0.000 0.405 10 Q N 1.607 121.404 119.800 -0.005 0.000 2.014 10 Q HA -0.273 4.067 4.340 -0.000 0.000 0.207 10 Q C 1.976 177.980 176.000 0.006 0.000 0.993 10 Q CA 2.050 57.854 55.803 0.002 0.000 0.850 10 Q CB -0.519 28.220 28.738 0.002 0.000 0.916 10 Q HN 0.337 nan 8.270 nan 0.000 0.417 11 N N -0.270 118.432 118.700 0.004 0.000 2.132 11 N HA -0.187 4.553 4.740 -0.000 0.000 0.191 11 N C 1.666 177.182 175.510 0.010 0.000 1.015 11 N CA 1.414 54.468 53.050 0.008 0.000 0.864 11 N CB -0.264 38.225 38.487 0.002 0.000 1.006 11 N HN 0.342 nan 8.380 nan 0.000 0.430 12 L N 0.950 122.170 121.223 -0.005 0.000 1.993 12 L HA -0.090 4.250 4.340 -0.000 0.000 0.206 12 L C 2.437 179.314 176.870 0.011 0.000 1.074 12 L CA 1.004 55.830 54.840 -0.022 0.000 0.746 12 L CB -0.275 41.753 42.059 -0.053 0.000 0.896 12 L HN 0.158 nan 8.230 nan 0.000 0.435 13 R N -0.066 120.443 120.500 0.015 0.000 2.154 13 R HA -0.216 4.124 4.340 -0.000 0.000 0.248 13 R C 1.750 178.095 176.300 0.074 0.000 1.155 13 R CA 1.677 57.803 56.100 0.043 0.000 0.979 13 R CB -0.538 29.777 30.300 0.025 0.000 0.869 13 R HN 0.492 nan 8.270 nan 0.000 0.452 14 D N 0.429 120.865 120.400 0.059 0.000 2.087 14 D HA -0.138 4.502 4.640 -0.000 0.000 0.192 14 D C 2.076 178.430 176.300 0.090 0.000 0.993 14 D CA 2.048 56.084 54.000 0.060 0.000 0.828 14 D CB -0.412 40.413 40.800 0.041 0.000 0.968 14 D HN 0.243 nan 8.370 nan 0.000 0.448 15 S N -0.749 115.029 115.700 0.130 0.000 2.440 15 S HA -0.198 4.272 4.470 -0.000 0.000 0.238 15 S C 0.681 175.448 174.600 0.279 0.000 1.010 15 S CA 0.726 59.043 58.200 0.195 0.000 0.972 15 S CB -0.384 62.967 63.200 0.251 0.000 0.774 15 S HN 0.181 nan 8.310 nan 0.000 0.501 16 Y N 1.886 122.181 120.300 -0.008 0.000 2.837 16 Y HA 0.548 5.098 4.550 -0.000 0.000 0.356 16 Y C 0.581 176.482 175.900 0.001 0.000 1.035 16 Y CA -1.209 56.886 58.100 -0.008 0.000 1.165 16 Y CB 0.561 39.014 38.460 -0.012 0.000 1.147 16 Y HN 0.150 nan 8.280 nan 0.000 0.628 17 T N -0.335 114.257 114.554 0.064 0.000 2.862 17 T HA 0.098 4.448 4.350 -0.000 0.000 0.276 17 T C 1.501 176.234 174.700 0.056 0.000 0.974 17 T CA -0.275 61.859 62.100 0.056 0.000 0.966 17 T CB 1.072 69.960 68.868 0.033 0.000 1.072 17 T HN 0.604 nan 8.240 nan 0.000 0.538 18 E N 0.395 120.641 120.200 0.076 0.000 2.049 18 E HA -0.161 4.189 4.350 -0.000 0.000 0.198 18 E C 2.060 178.730 176.600 0.117 0.000 1.007 18 E CA 2.384 58.853 56.400 0.114 0.000 0.809 18 E CB -0.799 28.963 29.700 0.103 0.000 0.749 18 E HN 0.903 nan 8.360 nan 0.000 0.450 19 T N -1.439 113.155 114.554 0.067 0.000 2.946 19 T HA -0.064 4.286 4.350 -0.000 0.000 0.271 19 T C 2.076 176.776 174.700 -0.000 0.000 1.104 19 T CA 1.435 63.583 62.100 0.080 0.000 1.114 19 T CB -0.171 68.715 68.868 0.031 0.000 0.867 19 T HN -0.044 nan 8.240 nan 0.000 0.513 20 S N 2.004 117.683 115.700 -0.035 0.000 2.362 20 S HA -0.052 4.418 4.470 -0.000 0.000 0.221 20 S C 2.566 177.086 174.600 -0.133 0.000 1.032 20 S CA 1.106 59.228 58.200 -0.131 0.000 0.973 20 S CB -0.386 62.691 63.200 -0.205 0.000 0.849 20 S HN 0.851 nan 8.310 nan 0.000 0.465 21 S N 1.609 117.294 115.700 -0.025 0.000 2.395 21 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 21 S C 1.665 176.267 174.600 0.003 0.000 1.027 21 S CA 0.470 58.685 58.200 0.025 0.000 0.965 21 S CB -0.729 62.598 63.200 0.212 0.000 0.812 21 S HN 0.388 nan 8.310 nan 0.000 0.482 22 F N 3.598 123.460 119.950 -0.146 0.000 2.126 22 F HA 0.087 4.614 4.527 -0.000 0.000 0.299 22 F C 2.478 178.050 175.800 -0.380 0.000 1.096 22 F CA 0.421 58.192 58.000 -0.381 0.000 1.255 22 F CB -1.207 37.608 39.000 -0.308 0.000 0.997 22 F HN 0.285 nan 8.300 nan 0.000 0.479 23 A N 0.099 122.681 122.820 -0.395 0.000 1.883 23 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 23 A C 2.394 179.684 177.584 -0.489 0.000 1.186 23 A CA 2.229 53.974 52.037 -0.487 0.000 0.624 23 A CB -1.448 17.359 19.000 -0.322 0.000 0.822 23 A HN 0.256 nan 8.150 nan 0.000 0.444 24 V N 0.614 120.237 119.914 -0.485 0.000 2.324 24 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 24 V C 2.424 177.964 176.094 -0.924 0.000 1.060 24 V CA 1.855 63.729 62.300 -0.710 0.000 1.042 24 V CB -0.733 30.631 31.823 -0.765 0.000 0.650 24 V HN 0.530 nan 8.190 nan 0.000 0.450 25 I N 0.192 120.348 120.570 -0.690 0.000 2.226 25 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 25 I C 2.536 178.487 176.117 -0.277 0.000 1.100 25 I CA 1.659 62.689 61.300 -0.450 0.000 1.374 25 I CB -1.098 36.639 38.000 -0.440 0.000 1.057 25 I HN 0.511 nan 8.210 nan 0.000 0.413 26 E N 0.482 120.429 120.200 -0.422 0.000 2.051 26 E HA -0.272 4.078 4.350 -0.000 0.000 0.192 26 E C 1.983 178.476 176.600 -0.178 0.000 0.991 26 E CA 1.150 57.354 56.400 -0.327 0.000 0.799 26 E CB -0.198 29.216 29.700 -0.477 0.000 0.748 26 E HN 0.288 nan 8.360 nan 0.000 0.449 27 E N 0.431 120.503 120.200 -0.214 0.000 2.209 27 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 27 E C 1.400 178.060 176.600 0.099 0.000 0.993 27 E CA 1.098 57.441 56.400 -0.096 0.000 0.819 27 E CB -0.153 29.456 29.700 -0.152 0.000 0.745 27 E HN 0.331 nan 8.360 nan 0.000 0.477 28 W N 0.081 121.321 121.300 -0.099 0.000 2.443 28 W HA 0.220 4.880 4.660 -0.000 0.000 0.296 28 W C 2.336 178.822 176.519 -0.054 0.000 1.202 28 W CA 0.975 58.280 57.345 -0.066 0.000 1.312 28 W CB -1.221 28.206 29.460 -0.055 0.000 1.120 28 W HN 0.209 nan 8.180 nan 0.000 0.536 29 A N -0.257 122.665 122.820 0.170 0.000 2.067 29 A HA 0.223 4.543 4.320 -0.000 0.000 0.219 29 A C 1.821 179.430 177.584 0.041 0.000 1.158 29 A CA 1.838 53.923 52.037 0.080 0.000 0.661 29 A CB -0.655 18.370 19.000 0.042 0.000 0.801 29 A HN 0.075 nan 8.150 nan 0.000 0.452 30 A N -1.088 121.750 122.820 0.030 0.000 3.469 30 A HA 0.527 4.847 4.320 -0.000 0.000 0.198 30 A C 2.164 179.762 177.584 0.023 0.000 2.008 30 A CA 0.794 52.836 52.037 0.009 0.000 1.746 30 A CB -1.341 17.645 19.000 -0.023 0.000 1.237 30 A HN 0.731 nan 8.150 nan 0.000 0.358 31 G N -0.542 108.267 108.800 0.015 0.000 2.681 31 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 31 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 31 G C 1.481 176.405 174.900 0.039 0.000 1.210 31 G CA 2.516 47.629 45.100 0.021 0.000 0.783 31 G HN 0.577 nan 8.290 nan 0.000 0.609 32 T N 1.442 116.041 114.554 0.075 0.000 2.564 32 T HA -0.227 4.123 4.350 -0.000 0.000 0.264 32 T C 2.377 177.090 174.700 0.021 0.000 1.100 32 T CA 1.558 63.702 62.100 0.072 0.000 1.171 32 T CB -0.511 68.452 68.868 0.159 0.000 0.863 32 T HN 0.189 nan 8.240 nan 0.000 0.430 33 L N 0.383 121.618 121.223 0.020 0.000 2.051 33 L HA -0.254 4.086 4.340 -0.000 0.000 0.214 33 L C 2.955 179.829 176.870 0.007 0.000 1.076 33 L CA 1.508 56.348 54.840 0.002 0.000 0.758 33 L CB -0.544 41.522 42.059 0.010 0.000 0.890 33 L HN 0.276 nan 8.230 nan 0.000 0.433 34 Q N -0.226 119.582 119.800 0.013 0.000 1.975 34 Q HA -0.271 4.069 4.340 -0.000 0.000 0.205 34 Q C 2.056 178.065 176.000 0.015 0.000 0.990 34 Q CA 1.973 57.784 55.803 0.013 0.000 0.845 34 Q CB -0.313 28.432 28.738 0.012 0.000 0.913 34 Q HN 0.283 nan 8.270 nan 0.000 0.420 35 E N 0.356 120.566 120.200 0.018 0.000 2.114 35 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 35 E C 1.673 178.289 176.600 0.027 0.000 1.008 35 E CA 1.533 57.946 56.400 0.022 0.000 0.810 35 E CB -0.450 29.263 29.700 0.022 0.000 0.739 35 E HN 0.441 nan 8.360 nan 0.000 0.456 36 I N 0.529 121.111 120.570 0.019 0.000 2.068 36 I HA -0.320 3.850 4.170 -0.000 0.000 0.238 36 I C 2.683 178.820 176.117 0.035 0.000 1.046 36 I CA 2.099 63.416 61.300 0.027 0.000 1.306 36 I CB -0.557 37.444 38.000 0.003 0.000 1.023 36 I HN 0.279 nan 8.210 nan 0.000 0.399 37 E N 0.970 121.182 120.200 0.021 0.000 2.204 37 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 37 E C 2.219 178.831 176.600 0.020 0.000 0.990 37 E CA 1.110 57.521 56.400 0.017 0.000 0.821 37 E CB -0.155 29.552 29.700 0.011 0.000 0.750 37 E HN 0.568 nan 8.360 nan 0.000 0.477 38 G N 1.371 110.185 108.800 0.023 0.000 2.421 38 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 38 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 38 G C 1.573 176.490 174.900 0.029 0.000 1.171 38 G CA 0.763 45.877 45.100 0.024 0.000 0.775 38 G HN 0.245 nan 8.290 nan 0.000 0.543 39 I N 1.345 121.940 120.570 0.042 0.000 2.394 39 I HA -0.135 4.035 4.170 -0.000 0.000 0.251 39 I C 3.274 179.407 176.117 0.026 0.000 1.136 39 I CA 0.714 62.044 61.300 0.050 0.000 1.425 39 I CB -0.226 37.835 38.000 0.102 0.000 1.079 39 I HN 0.253 nan 8.210 nan 0.000 0.425 40 A N 1.140 123.972 122.820 0.021 0.000 1.851 40 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 40 A C 2.325 179.912 177.584 0.005 0.000 1.195 40 A CA 1.621 53.659 52.037 0.002 0.000 0.622 40 A CB -0.410 18.594 19.000 0.006 0.000 0.831 40 A HN 0.197 nan 8.150 nan 0.000 0.444 41 K N -0.164 120.243 120.400 0.012 0.000 2.097 41 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 41 K C 2.273 178.884 176.600 0.018 0.000 1.049 41 K CA 1.329 57.624 56.287 0.015 0.000 0.933 41 K CB -0.861 31.648 32.500 0.014 0.000 0.717 41 K HN 0.478 nan 8.250 nan 0.000 0.442 42 A N 1.438 124.269 122.820 0.018 0.000 1.877 42 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 42 A C 2.423 180.018 177.584 0.020 0.000 1.186 42 A CA 2.282 54.332 52.037 0.021 0.000 0.620 42 A CB -0.590 18.424 19.000 0.023 0.000 0.822 42 A HN 0.318 nan 8.150 nan 0.000 0.443 43 A N -0.762 122.062 122.820 0.006 0.000 1.874 43 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 43 A C 2.150 179.757 177.584 0.039 0.000 1.189 43 A CA 1.415 53.449 52.037 -0.006 0.000 0.615 43 A CB -0.988 17.973 19.000 -0.066 0.000 0.830 43 A HN 0.422 nan 8.150 nan 0.000 0.443 44 V N 0.348 120.285 119.914 0.038 0.000 2.439 44 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 44 V C 2.456 178.602 176.094 0.086 0.000 1.074 44 V CA 2.566 64.911 62.300 0.075 0.000 1.076 44 V CB -0.666 31.180 31.823 0.039 0.000 0.664 44 V HN 0.772 nan 8.190 nan 0.000 0.461 45 E N -0.208 120.027 120.200 0.058 0.000 2.057 45 E HA -0.039 4.311 4.350 -0.000 0.000 0.190 45 E C 2.292 178.931 176.600 0.065 0.000 0.969 45 E CA 0.802 57.229 56.400 0.045 0.000 0.812 45 E CB -0.203 29.515 29.700 0.029 0.000 0.777 45 E HN 0.479 nan 8.360 nan 0.000 0.455 46 A N 1.022 123.881 122.820 0.065 0.000 2.042 46 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 46 A C 1.918 179.575 177.584 0.122 0.000 1.167 46 A CA 1.949 54.028 52.037 0.071 0.000 0.649 46 A CB -1.074 17.954 19.000 0.047 0.000 0.809 46 A HN 0.573 nan 8.150 nan 0.000 0.457 47 H N -0.666 118.407 119.070 0.004 0.000 2.253 47 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 47 H C 2.371 177.710 175.328 0.018 0.000 1.064 47 H CA 1.206 57.258 56.048 0.007 0.000 1.264 47 H CB -0.083 29.675 29.762 -0.007 0.000 1.371 47 H HN 0.447 nan 8.280 nan 0.000 0.493 48 A N 0.057 122.869 122.820 -0.013 0.000 2.024 48 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 48 A C 2.408 179.995 177.584 0.005 0.000 1.164 48 A CA 1.989 53.970 52.037 -0.094 0.000 0.643 48 A CB -1.015 17.928 19.000 -0.095 0.000 0.806 48 A HN 0.600 nan 8.150 nan 0.000 0.451 49 T N 0.028 114.610 114.554 0.046 0.000 2.849 49 T HA -0.097 4.253 4.350 -0.000 0.000 0.270 49 T C 1.635 176.384 174.700 0.082 0.000 1.066 49 T CA 1.587 63.720 62.100 0.055 0.000 1.130 49 T CB -0.323 68.580 68.868 0.057 0.000 0.864 49 T HN 0.521 nan 8.240 nan 0.000 0.481 50 I N -0.128 120.514 120.570 0.121 0.000 2.729 50 I HA 0.083 4.253 4.170 -0.000 0.000 0.256 50 I C 2.679 178.890 176.117 0.157 0.000 1.115 50 I CA 0.268 61.673 61.300 0.176 0.000 1.446 50 I CB -0.333 37.793 38.000 0.210 0.000 1.176 50 I HN 0.008 nan 8.210 nan 0.000 0.446 51 R N 1.642 122.205 120.500 0.106 0.000 2.185 51 R HA -0.183 4.157 4.340 -0.000 0.000 0.247 51 R C 0.119 176.449 176.300 0.049 0.000 1.159 51 R CA 1.406 57.537 56.100 0.052 0.000 0.988 51 R CB -0.282 29.990 30.300 -0.047 0.000 0.871 51 R HN 0.271 nan 8.270 nan 0.000 0.458 52 N N 0.508 119.238 118.700 0.049 0.000 3.034 52 N HA 0.109 4.849 4.740 -0.000 0.000 0.265 52 N C -1.666 173.884 175.510 0.066 0.000 1.166 52 N CA 0.042 53.116 53.050 0.041 0.000 1.081 52 N CB 1.188 39.688 38.487 0.022 0.000 1.378 52 N HN 0.095 nan 8.380 nan 0.000 0.520 53 S N -0.502 115.254 115.700 0.093 0.000 2.712 53 S HA 0.298 4.768 4.470 -0.000 0.000 0.279 53 S C -1.534 173.166 174.600 0.167 0.000 1.025 53 S CA -0.699 57.565 58.200 0.106 0.000 0.861 53 S CB 0.363 63.628 63.200 0.108 0.000 1.091 53 S HN 0.137 nan 8.310 nan 0.000 0.457 54 T N 3.378 118.007 114.554 0.125 0.000 2.807 54 T HA 0.591 4.941 4.350 -0.000 0.000 0.279 54 T C -1.358 173.442 174.700 0.168 0.000 0.993 54 T CA -0.160 62.037 62.100 0.163 0.000 0.970 54 T CB 0.473 69.389 68.868 0.080 0.000 0.950 54 T HN 0.414 nan 8.240 nan 0.000 0.441 55 Y N 1.295 121.602 120.300 0.011 0.000 2.307 55 Y HA 0.644 5.194 4.550 -0.000 0.000 0.324 55 Y C 0.980 176.883 175.900 0.005 0.000 1.238 55 Y CA -0.227 57.878 58.100 0.009 0.000 1.280 55 Y CB 1.375 39.841 38.460 0.011 0.000 1.248 55 Y HN 0.857 nan 8.280 nan 0.000 0.508 56 G N 1.073 109.913 108.800 0.066 0.000 2.677 56 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 56 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 56 G C 0.085 174.998 174.900 0.022 0.000 1.435 56 G CA -0.973 44.150 45.100 0.039 0.000 0.826 56 G HN 0.592 nan 8.290 nan 0.000 0.491 57 R N -0.227 120.284 120.500 0.020 0.000 2.265 57 R HA -0.298 4.042 4.340 -0.000 0.000 0.268 57 R C 2.447 178.746 176.300 -0.002 0.000 1.178 57 R CA 2.869 58.976 56.100 0.012 0.000 1.005 57 R CB -0.396 29.907 30.300 0.005 0.000 0.891 57 R HN 0.626 nan 8.270 nan 0.000 0.472 58 A N 0.500 123.307 122.820 -0.022 0.000 1.858 58 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 58 A C 1.968 179.524 177.584 -0.047 0.000 1.190 58 A CA 1.594 53.608 52.037 -0.038 0.000 0.617 58 A CB -0.492 18.476 19.000 -0.054 0.000 0.827 58 A HN 0.424 nan 8.150 nan 0.000 0.443 59 Q N -0.377 119.371 119.800 -0.087 0.000 2.443 59 Q HA 0.034 4.374 4.340 -0.000 0.000 0.213 59 Q C 1.610 177.624 176.000 0.022 0.000 0.982 59 Q CA 1.261 57.004 55.803 -0.100 0.000 0.894 59 Q CB -0.546 27.984 28.738 -0.347 0.000 0.947 59 Q HN 0.667 nan 8.270 nan 0.000 0.480 60 A N -0.535 122.305 122.820 0.032 0.000 2.387 60 A HA 0.105 4.425 4.320 -0.000 0.000 0.234 60 A C 1.230 178.815 177.584 0.001 0.000 1.253 60 A CA -0.120 51.935 52.037 0.030 0.000 0.894 60 A CB 0.243 19.264 19.000 0.035 0.000 0.963 60 A HN 0.232 nan 8.150 nan 0.000 0.508 61 E N -0.472 119.725 120.200 -0.005 0.000 2.364 61 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 61 E C 0.316 176.909 176.600 -0.011 0.000 0.990 61 E CA 0.327 56.720 56.400 -0.011 0.000 0.886 61 E CB 0.406 30.098 29.700 -0.013 0.000 0.866 61 E HN 0.385 nan 8.360 nan 0.000 0.493 62 K N 0.661 121.056 120.400 -0.008 0.000 2.468 62 K HA 0.294 4.614 4.320 -0.000 0.000 0.252 62 K C -1.245 175.360 176.600 0.009 0.000 0.932 62 K CA -0.390 55.895 56.287 -0.003 0.000 0.794 62 K CB 2.051 34.548 32.500 -0.004 0.000 1.241 62 K HN -0.189 nan 8.250 nan 0.000 0.428 63 S N 4.490 120.198 115.700 0.013 0.000 2.455 63 S HA 0.158 4.628 4.470 -0.000 0.000 0.278 63 S C -2.394 172.250 174.600 0.074 0.000 1.216 63 S CA -0.885 57.335 58.200 0.033 0.000 1.055 63 S CB 0.533 63.744 63.200 0.019 0.000 0.939 63 S HN 0.419 nan 8.310 nan 0.000 0.494 64 P HA -0.015 nan 4.420 nan 0.000 0.231 64 P C 0.453 177.828 177.300 0.125 0.000 1.210 64 P CA 0.321 63.494 63.100 0.122 0.000 1.332 64 P CB -0.109 31.697 31.700 0.177 0.000 1.594 65 E N 1.819 122.071 120.200 0.086 0.000 2.086 65 E HA -0.324 4.026 4.350 -0.000 0.000 0.200 65 E C 1.792 178.435 176.600 0.073 0.000 1.012 65 E CA 1.262 57.708 56.400 0.077 0.000 0.812 65 E CB -0.213 29.518 29.700 0.052 0.000 0.743 65 E HN 0.551 nan 8.360 nan 0.000 0.453 66 Q N 0.677 120.514 119.800 0.061 0.000 2.133 66 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 66 Q C 2.251 178.281 176.000 0.050 0.000 0.991 66 Q CA 1.408 57.241 55.803 0.051 0.000 0.867 66 Q CB -0.109 28.657 28.738 0.046 0.000 0.911 66 Q HN 0.337 nan 8.270 nan 0.000 0.417 67 L N 0.083 121.341 121.223 0.059 0.000 1.976 67 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 67 L C 2.556 179.437 176.870 0.019 0.000 1.071 67 L CA 1.147 55.997 54.840 0.017 0.000 0.746 67 L CB -0.706 41.354 42.059 0.001 0.000 0.890 67 L HN 0.329 nan 8.230 nan 0.000 0.432 68 L N -0.078 121.199 121.223 0.091 0.000 2.034 68 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 68 L C 2.676 179.594 176.870 0.081 0.000 1.077 68 L CA 1.732 56.643 54.840 0.118 0.000 0.769 68 L CB -1.355 40.789 42.059 0.142 0.000 0.890 68 L HN 0.399 nan 8.230 nan 0.000 0.435 69 G N -0.548 108.291 108.800 0.065 0.000 2.446 69 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 69 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 69 G C 1.565 176.497 174.900 0.054 0.000 1.168 69 G CA 1.042 46.175 45.100 0.056 0.000 0.771 69 G HN 0.226 nan 8.290 nan 0.000 0.551 70 V N 1.173 121.111 119.914 0.040 0.000 2.255 70 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 70 V C 2.947 179.074 176.094 0.054 0.000 1.051 70 V CA 1.787 64.106 62.300 0.033 0.000 1.018 70 V CB -0.634 31.189 31.823 -0.001 0.000 0.641 70 V HN 0.359 nan 8.190 nan 0.000 0.445 71 L N -0.524 120.724 121.223 0.041 0.000 2.012 71 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 71 L C 2.685 179.639 176.870 0.141 0.000 1.073 71 L CA 1.912 56.802 54.840 0.083 0.000 0.748 71 L CB -0.742 41.359 42.059 0.069 0.000 0.891 71 L HN 0.349 nan 8.230 nan 0.000 0.431 72 Q N 0.717 120.580 119.800 0.105 0.000 2.014 72 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 72 Q C 2.268 178.318 176.000 0.083 0.000 0.993 72 Q CA 1.906 57.763 55.803 0.089 0.000 0.850 72 Q CB -0.190 28.591 28.738 0.071 0.000 0.916 72 Q HN 0.239 nan 8.270 nan 0.000 0.417 73 R N -1.248 119.302 120.500 0.084 0.000 2.103 73 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 73 R C 2.275 178.628 176.300 0.089 0.000 1.142 73 R CA 1.655 57.801 56.100 0.077 0.000 0.960 73 R CB -0.661 29.683 30.300 0.074 0.000 0.858 73 R HN 0.390 nan 8.270 nan 0.000 0.439 74 Y N 1.660 121.962 120.300 0.002 0.000 2.089 74 Y HA -0.303 4.247 4.550 -0.000 0.000 0.282 74 Y C 2.601 178.503 175.900 0.003 0.000 1.139 74 Y CA 1.860 59.953 58.100 -0.012 0.000 1.123 74 Y CB -0.624 37.812 38.460 -0.039 0.000 0.980 74 Y HN 0.068 nan 8.280 nan 0.000 0.493 75 Q N 0.162 119.940 119.800 -0.037 0.000 2.012 75 Q HA -0.295 4.045 4.340 -0.000 0.000 0.211 75 Q C 1.924 177.869 176.000 -0.092 0.000 1.009 75 Q CA 2.469 58.216 55.803 -0.094 0.000 0.866 75 Q CB -0.394 28.363 28.738 0.031 0.000 0.945 75 Q HN 0.564 nan 8.270 nan 0.000 0.414 76 D N 0.550 120.944 120.400 -0.010 0.000 2.106 76 D HA -0.222 4.418 4.640 -0.000 0.000 0.191 76 D C 2.047 178.377 176.300 0.050 0.000 0.997 76 D CA 1.283 55.323 54.000 0.066 0.000 0.834 76 D CB -0.457 40.385 40.800 0.070 0.000 0.956 76 D HN 0.326 nan 8.370 nan 0.000 0.448 77 L N 0.814 122.012 121.223 -0.042 0.000 1.997 77 L HA -0.276 4.064 4.340 -0.000 0.000 0.216 77 L C 2.595 179.393 176.870 -0.120 0.000 1.074 77 L CA 1.642 56.438 54.840 -0.074 0.000 0.763 77 L CB -0.249 41.753 42.059 -0.094 0.000 0.890 77 L HN 0.134 nan 8.230 nan 0.000 0.434 78 C N -0.827 118.320 119.300 -0.255 0.000 2.413 78 C HA -0.251 4.209 4.460 -0.000 0.000 0.277 78 C C 2.615 177.581 174.990 -0.040 0.000 1.228 78 C CA 1.145 60.028 59.018 -0.226 0.000 1.731 78 C CB -1.492 26.020 27.740 -0.379 0.000 2.042 78 C HN 0.783 nan 8.230 nan 0.000 0.468 79 H N 2.237 121.253 119.070 -0.090 0.000 2.272 79 H HA -0.174 4.382 4.556 -0.000 0.000 0.289 79 H C 1.951 177.333 175.328 0.089 0.000 1.100 79 H CA 2.558 58.607 56.048 0.001 0.000 1.209 79 H CB -0.710 29.045 29.762 -0.012 0.000 1.348 79 H HN 0.487 nan 8.280 nan 0.000 0.481 80 N N 0.066 118.617 118.700 -0.249 0.000 2.013 80 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 80 N C 2.251 177.735 175.510 -0.043 0.000 1.051 80 N CA 1.897 54.804 53.050 -0.238 0.000 0.851 80 N CB -0.688 37.753 38.487 -0.076 0.000 1.044 80 N HN 0.293 nan 8.380 nan 0.000 0.422 81 V N 1.362 121.294 119.914 0.030 0.000 2.370 81 V HA -0.276 3.844 4.120 -0.000 0.000 0.252 81 V C 2.140 178.323 176.094 0.148 0.000 1.068 81 V CA 1.639 64.009 62.300 0.116 0.000 1.061 81 V CB -0.865 30.914 31.823 -0.072 0.000 0.656 81 V HN 0.289 nan 8.190 nan 0.000 0.455 82 Y N 0.546 120.836 120.300 -0.016 0.000 2.089 82 Y HA -0.304 4.246 4.550 -0.000 0.000 0.282 82 Y C 2.666 178.590 175.900 0.039 0.000 1.139 82 Y CA 1.903 60.007 58.100 0.006 0.000 1.123 82 Y CB -0.856 37.591 38.460 -0.021 0.000 0.980 82 Y HN 0.256 nan 8.280 nan 0.000 0.493 83 C N 0.812 120.097 119.300 -0.025 0.000 2.393 83 C HA -0.279 4.181 4.460 -0.000 0.000 0.276 83 C C 2.614 177.549 174.990 -0.093 0.000 1.215 83 C CA 1.599 60.564 59.018 -0.089 0.000 1.743 83 C CB -1.418 26.286 27.740 -0.059 0.000 2.044 83 C HN 0.647 nan 8.230 nan 0.000 0.464 84 Q N 0.926 120.717 119.800 -0.015 0.000 2.152 84 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 84 Q C 2.463 178.468 176.000 0.009 0.000 0.985 84 Q CA 1.923 57.718 55.803 -0.013 0.000 0.863 84 Q CB -0.411 28.406 28.738 0.133 0.000 0.904 84 Q HN 0.794 nan 8.270 nan 0.000 0.422 85 A N 1.414 124.331 122.820 0.162 0.000 1.845 85 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 85 A C 1.993 179.558 177.584 -0.031 0.000 1.195 85 A CA 1.283 53.431 52.037 0.184 0.000 0.616 85 A CB -0.442 18.616 19.000 0.096 0.000 0.832 85 A HN 0.180 nan 8.150 nan 0.000 0.443 86 E N -0.129 119.945 120.200 -0.210 0.000 2.169 86 E HA -0.199 4.151 4.350 -0.000 0.000 0.202 86 E C 2.120 178.705 176.600 -0.025 0.000 1.016 86 E CA 1.830 58.126 56.400 -0.175 0.000 0.817 86 E CB -1.013 28.542 29.700 -0.242 0.000 0.736 86 E HN 0.645 nan 8.360 nan 0.000 0.462 87 T N 1.738 116.280 114.554 -0.019 0.000 2.580 87 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 87 T C 2.117 176.850 174.700 0.055 0.000 1.063 87 T CA 1.687 63.803 62.100 0.028 0.000 1.170 87 T CB -0.411 68.390 68.868 -0.112 0.000 0.863 87 T HN 0.186 nan 8.240 nan 0.000 0.418 88 I N 0.882 121.450 120.570 -0.003 0.000 2.315 88 I HA -0.263 3.907 4.170 -0.000 0.000 0.251 88 I C 2.736 178.879 176.117 0.043 0.000 1.125 88 I CA 1.414 62.737 61.300 0.039 0.000 1.392 88 I CB -0.553 37.484 38.000 0.061 0.000 1.065 88 I HN 0.214 nan 8.210 nan 0.000 0.424 89 R N 0.599 121.119 120.500 0.033 0.000 2.096 89 R HA -0.148 4.192 4.340 -0.000 0.000 0.229 89 R C 2.402 178.713 176.300 0.019 0.000 1.134 89 R CA 2.291 58.400 56.100 0.015 0.000 0.917 89 R CB -1.072 29.226 30.300 -0.002 0.000 0.832 89 R HN 0.321 nan 8.270 nan 0.000 0.430 90 T N 1.265 115.846 114.554 0.046 0.000 2.653 90 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 90 T C 2.086 176.824 174.700 0.064 0.000 1.035 90 T CA 1.827 63.944 62.100 0.029 0.000 1.154 90 T CB -0.494 68.387 68.868 0.022 0.000 0.862 90 T HN 0.019 nan 8.240 nan 0.000 0.441 91 V N 1.428 121.431 119.914 0.148 0.000 2.278 91 V HA -0.231 3.889 4.120 -0.000 0.000 0.251 91 V C 2.391 178.504 176.094 0.032 0.000 1.062 91 V CA 1.876 64.246 62.300 0.118 0.000 1.038 91 V CB -0.728 31.153 31.823 0.097 0.000 0.646 91 V HN 0.514 nan 8.190 nan 0.000 0.447 92 I N 0.152 120.718 120.570 -0.008 0.000 2.333 92 I HA -0.124 4.046 4.170 -0.000 0.000 0.246 92 I C 2.688 178.770 176.117 -0.058 0.000 1.106 92 I CA 1.230 62.499 61.300 -0.052 0.000 1.411 92 I CB -0.667 37.285 38.000 -0.079 0.000 1.082 92 I HN 0.268 nan 8.210 nan 0.000 0.420 93 A N 1.816 124.607 122.820 -0.049 0.000 1.940 93 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 93 A C 2.192 179.743 177.584 -0.055 0.000 1.176 93 A CA 1.710 53.713 52.037 -0.058 0.000 0.631 93 A CB -0.983 17.988 19.000 -0.049 0.000 0.814 93 A HN 0.625 nan 8.150 nan 0.000 0.446 94 I N -4.447 116.096 120.570 -0.046 0.000 3.550 94 I HA 0.122 4.292 4.170 -0.000 0.000 0.295 94 I C 1.080 177.178 176.117 -0.032 0.000 1.291 94 I CA 0.544 61.817 61.300 -0.045 0.000 1.298 94 I CB -0.126 37.845 38.000 -0.049 0.000 1.026 94 I HN 0.093 nan 8.210 nan 0.000 0.491 95 R N 1.229 121.707 120.500 -0.037 0.000 2.659 95 R HA 0.471 4.811 4.340 -0.000 0.000 0.418 95 R C -0.314 175.954 176.300 -0.052 0.000 1.076 95 R CA -0.313 55.764 56.100 -0.037 0.000 1.093 95 R CB 0.668 30.950 30.300 -0.030 0.000 1.400 95 R HN 0.314 nan 8.270 nan 0.000 0.583 96 I N 3.934 124.470 120.570 -0.057 0.000 2.322 96 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 96 I C -1.417 174.680 176.117 -0.034 0.000 1.060 96 I CA -1.831 59.430 61.300 -0.065 0.000 1.309 96 I CB 0.392 38.347 38.000 -0.075 0.000 1.415 96 I HN -0.113 nan 8.210 nan 0.000 0.492 97 P HA -0.059 nan 4.420 nan 0.000 0.272 97 P C -0.144 177.162 177.300 0.009 0.000 1.248 97 P CA -0.310 62.780 63.100 -0.016 0.000 0.799 97 P CB 0.594 32.278 31.700 -0.026 0.000 0.997 98 E N -0.112 120.091 120.200 0.006 0.000 2.442 98 E HA -0.139 4.211 4.350 -0.000 0.000 0.262 98 E C -0.217 176.420 176.600 0.061 0.000 1.004 98 E CA -0.201 56.216 56.400 0.028 0.000 0.928 98 E CB 0.079 29.781 29.700 0.004 0.000 0.937 98 E HN 0.397 nan 8.360 nan 0.000 0.446 99 H N 4.193 123.258 119.070 -0.008 0.000 3.160 99 H HA 0.192 4.748 4.556 -0.000 0.000 0.257 99 H C -0.770 174.556 175.328 -0.002 0.000 1.140 99 H CA 0.326 56.375 56.048 0.001 0.000 1.492 99 H CB 0.030 29.796 29.762 0.006 0.000 1.529 99 H HN 0.352 nan 8.280 nan 0.000 0.490 100 K N 2.615 122.835 120.400 -0.301 0.000 2.312 100 K HA 0.234 4.554 4.320 -0.000 0.000 0.236 100 K C 0.451 176.847 176.600 -0.341 0.000 1.079 100 K CA -0.920 55.202 56.287 -0.275 0.000 0.900 100 K CB 1.221 33.642 32.500 -0.131 0.000 1.297 100 K HN 0.478 nan 8.250 nan 0.000 0.498 101 E N -0.384 119.693 120.200 -0.205 0.000 2.489 101 E HA 0.188 4.538 4.350 -0.000 0.000 0.204 101 E C -0.353 176.199 176.600 -0.081 0.000 1.006 101 E CA 0.029 56.341 56.400 -0.147 0.000 0.936 101 E CB 1.345 30.982 29.700 -0.106 0.000 1.002 101 E HN 0.529 nan 8.360 nan 0.000 0.488 102 A N 0.364 123.141 122.820 -0.071 0.000 2.485 102 A HA 0.536 4.856 4.320 -0.000 0.000 0.292 102 A C -0.248 177.311 177.584 -0.042 0.000 1.147 102 A CA 0.113 52.124 52.037 -0.043 0.000 0.750 102 A CB 1.161 20.142 19.000 -0.031 0.000 1.331 102 A HN -0.019 nan 8.150 nan 0.000 0.419 103 D N -0.966 119.416 120.400 -0.030 0.000 2.978 103 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 103 D C 0.487 176.769 176.300 -0.030 0.000 1.093 103 D CA 1.666 55.647 54.000 -0.033 0.000 1.006 103 D CB -1.019 39.754 40.800 -0.045 0.000 1.116 103 D HN 0.524 nan 8.370 nan 0.000 0.419 104 N N 0.273 118.961 118.700 -0.021 0.000 2.575 104 N HA 0.011 4.751 4.740 -0.000 0.000 0.192 104 N C 1.860 177.373 175.510 0.005 0.000 1.200 104 N CA 0.291 53.340 53.050 -0.002 0.000 0.897 104 N CB -0.049 38.446 38.487 0.015 0.000 0.990 104 N HN 0.475 nan 8.380 nan 0.000 0.449 105 L N 0.435 121.654 121.223 -0.008 0.000 2.010 105 L HA -0.245 4.095 4.340 -0.000 0.000 0.219 105 L C 2.504 179.367 176.870 -0.010 0.000 1.077 105 L CA 1.867 56.702 54.840 -0.009 0.000 0.773 105 L CB -1.193 40.856 42.059 -0.018 0.000 0.892 105 L HN 0.208 nan 8.230 nan 0.000 0.436 106 G N -0.370 108.415 108.800 -0.026 0.000 2.666 106 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 106 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 106 G C 1.481 176.370 174.900 -0.018 0.000 1.294 106 G CA 1.402 46.478 45.100 -0.039 0.000 0.811 106 G HN 0.182 nan 8.290 nan 0.000 0.594 107 V N 1.943 121.849 119.914 -0.012 0.000 2.351 107 V HA -0.435 3.685 4.120 -0.000 0.000 0.245 107 V C 3.286 179.426 176.094 0.076 0.000 1.059 107 V CA 3.425 65.731 62.300 0.010 0.000 1.105 107 V CB -1.567 30.298 31.823 0.070 0.000 0.845 107 V HN 0.689 nan 8.190 nan 0.000 0.477 108 A N -0.846 122.063 122.820 0.149 0.000 1.958 108 A HA -0.233 4.087 4.320 -0.000 0.000 0.221 108 A C 2.278 179.932 177.584 0.117 0.000 1.178 108 A CA 2.740 54.887 52.037 0.183 0.000 0.642 108 A CB -0.820 18.230 19.000 0.084 0.000 0.816 108 A HN 0.491 nan 8.150 nan 0.000 0.453 109 V N 0.381 120.319 119.914 0.040 0.000 2.231 109 V HA -0.401 3.719 4.120 -0.000 0.000 0.248 109 V C 2.695 178.784 176.094 -0.008 0.000 1.054 109 V CA 2.437 64.739 62.300 0.004 0.000 1.015 109 V CB -1.180 30.621 31.823 -0.037 0.000 0.638 109 V HN 0.742 nan 8.190 nan 0.000 0.444 110 Q N -1.052 118.717 119.800 -0.052 0.000 2.112 110 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 110 Q C 2.247 178.196 176.000 -0.085 0.000 0.987 110 Q CA 1.845 57.584 55.803 -0.107 0.000 0.858 110 Q CB -0.500 28.133 28.738 -0.176 0.000 0.905 110 Q HN 0.713 nan 8.270 nan 0.000 0.420 111 H N 0.678 119.740 119.070 -0.012 0.000 2.267 111 H HA -0.069 4.487 4.556 -0.000 0.000 0.297 111 H C 2.275 177.605 175.328 0.003 0.000 1.080 111 H CA 1.705 57.752 56.048 -0.003 0.000 1.278 111 H CB -0.345 29.418 29.762 0.001 0.000 1.365 111 H HN 0.365 nan 8.280 nan 0.000 0.489 112 A N 0.681 123.586 122.820 0.142 0.000 1.940 112 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 112 A C 2.823 180.445 177.584 0.064 0.000 1.176 112 A CA 1.781 53.868 52.037 0.083 0.000 0.631 112 A CB -0.894 18.142 19.000 0.061 0.000 0.814 112 A HN 0.238 nan 8.150 nan 0.000 0.446 113 V N -0.027 119.913 119.914 0.044 0.000 2.594 113 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 113 V C 2.388 178.506 176.094 0.040 0.000 1.069 113 V CA 1.716 64.036 62.300 0.032 0.000 1.082 113 V CB -0.690 31.119 31.823 -0.022 0.000 0.680 113 V HN 0.540 nan 8.190 nan 0.000 0.469 114 L N -0.581 120.664 121.223 0.036 0.000 2.121 114 L HA -0.031 4.309 4.340 -0.000 0.000 0.200 114 L C 2.487 179.393 176.870 0.059 0.000 1.077 114 L CA 1.286 56.150 54.840 0.039 0.000 0.766 114 L CB -0.757 41.316 42.059 0.024 0.000 0.931 114 L HN 0.147 nan 8.230 nan 0.000 0.452 115 K N 0.305 120.748 120.400 0.073 0.000 2.207 115 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 115 K C 1.837 178.469 176.600 0.054 0.000 1.046 115 K CA 1.702 58.028 56.287 0.065 0.000 0.929 115 K CB -0.032 32.507 32.500 0.065 0.000 0.720 115 K HN 0.115 nan 8.250 nan 0.000 0.463 116 V N 1.070 121.019 119.914 0.059 0.000 2.273 116 V HA -0.218 3.902 4.120 -0.000 0.000 0.242 116 V C 2.242 178.371 176.094 0.058 0.000 1.035 116 V CA 1.613 63.947 62.300 0.057 0.000 1.013 116 V CB -0.332 31.533 31.823 0.070 0.000 0.652 116 V HN 0.311 nan 8.190 nan 0.000 0.452 117 I N 0.433 121.050 120.570 0.079 0.000 2.147 117 I HA -0.395 3.775 4.170 -0.000 0.000 0.245 117 I C 2.398 178.551 176.117 0.059 0.000 1.059 117 I CA 2.057 63.411 61.300 0.090 0.000 1.320 117 I CB -0.613 37.444 38.000 0.095 0.000 1.021 117 I HN 0.445 nan 8.210 nan 0.000 0.415 118 D N 0.649 121.081 120.400 0.053 0.000 2.156 118 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 118 D C 1.943 178.265 176.300 0.036 0.000 0.998 118 D CA 1.757 55.787 54.000 0.051 0.000 0.842 118 D CB -0.525 40.304 40.800 0.048 0.000 0.974 118 D HN 0.458 nan 8.370 nan 0.000 0.447 119 E N 0.585 120.798 120.200 0.021 0.000 2.136 119 E HA -0.222 4.128 4.350 -0.000 0.000 0.202 119 E C 2.297 178.876 176.600 -0.034 0.000 1.019 119 E CA 0.607 57.003 56.400 -0.007 0.000 0.819 119 E CB -0.256 29.441 29.700 -0.005 0.000 0.739 119 E HN 0.261 nan 8.360 nan 0.000 0.458 120 L N 1.034 122.241 121.223 -0.027 0.000 1.932 120 L HA -0.275 4.065 4.340 -0.000 0.000 0.217 120 L C 2.660 179.508 176.870 -0.037 0.000 1.077 120 L CA 2.129 56.928 54.840 -0.068 0.000 0.765 120 L CB -0.456 41.554 42.059 -0.081 0.000 0.888 120 L HN 0.210 nan 8.230 nan 0.000 0.433 121 E N -0.178 120.043 120.200 0.036 0.000 2.160 121 E HA -0.304 4.046 4.350 -0.000 0.000 0.195 121 E C 2.192 178.860 176.600 0.113 0.000 0.991 121 E CA 1.639 58.135 56.400 0.159 0.000 0.810 121 E CB -0.620 29.240 29.700 0.267 0.000 0.742 121 E HN 0.623 nan 8.360 nan 0.000 0.466 122 I N 1.208 121.810 120.570 0.053 0.000 2.286 122 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 122 I C 1.898 177.988 176.117 -0.045 0.000 1.115 122 I CA 1.365 62.671 61.300 0.009 0.000 1.392 122 I CB 0.087 38.090 38.000 0.006 0.000 1.065 122 I HN 0.023 nan 8.210 nan 0.000 0.418 123 K N -0.731 119.628 120.400 -0.069 0.000 2.444 123 K HA 0.040 4.360 4.320 -0.000 0.000 0.193 123 K C 1.553 178.093 176.600 -0.100 0.000 1.024 123 K CA 0.538 56.758 56.287 -0.111 0.000 1.077 123 K CB 0.256 32.638 32.500 -0.197 0.000 0.833 123 K HN 0.266 nan 8.250 nan 0.000 0.517 124 T N 1.067 115.573 114.554 -0.081 0.000 3.031 124 T HA 0.140 4.490 4.350 -0.000 0.000 0.254 124 T C 0.577 175.178 174.700 -0.165 0.000 1.060 124 T CA 0.326 62.367 62.100 -0.097 0.000 1.135 124 T CB 0.180 69.047 68.868 -0.003 0.000 0.896 124 T HN 0.030 nan 8.240 nan 0.000 0.472 125 L N 1.880 122.990 121.223 -0.188 0.000 2.305 125 L HA 0.517 4.857 4.340 -0.000 0.000 0.281 125 L C 1.271 177.937 176.870 -0.340 0.000 1.085 125 L CA -1.071 53.566 54.840 -0.340 0.000 0.813 125 L CB 0.627 42.471 42.059 -0.358 0.000 1.157 125 L HN 0.142 nan 8.230 nan 0.000 0.436 126 G N 2.037 110.524 108.800 -0.522 0.000 2.647 126 G HA2 0.387 4.347 3.960 -0.000 0.000 0.271 126 G HA3 0.387 4.347 3.960 -0.000 0.000 0.271 126 G C -0.336 174.423 174.900 -0.235 0.000 1.300 126 G CA 0.182 45.058 45.100 -0.373 0.000 0.997 126 G HN 0.789 nan 8.290 nan 0.000 0.533 127 S N -2.014 113.692 115.700 0.010 0.000 2.523 127 S HA 0.396 4.866 4.470 -0.000 0.000 0.335 127 S C -0.256 174.408 174.600 0.107 0.000 0.817 127 S CA -0.253 58.013 58.200 0.109 0.000 0.800 127 S CB -0.048 63.174 63.200 0.037 0.000 1.106 127 S HN 1.716 nan 8.310 nan 0.000 0.490 128 G N 1.498 110.384 108.800 0.144 0.000 2.491 128 G HA2 0.401 4.361 3.960 -0.000 0.000 0.238 128 G HA3 0.401 4.361 3.960 -0.000 0.000 0.238 128 G C 0.083 175.030 174.900 0.080 0.000 1.277 128 G CA -0.612 44.557 45.100 0.115 0.000 0.851 128 G HN 0.838 nan 8.290 nan 0.000 0.573 129 E N 1.348 121.591 120.200 0.072 0.000 2.877 129 E HA -0.083 4.267 4.350 -0.000 0.000 0.230 129 E C 0.959 177.587 176.600 0.047 0.000 1.126 129 E CA 0.331 56.763 56.400 0.053 0.000 0.946 129 E CB 0.394 30.127 29.700 0.053 0.000 0.965 129 E HN 0.509 nan 8.360 nan 0.000 0.529 130 K N 1.124 121.549 120.400 0.042 0.000 2.155 130 K HA -0.078 4.242 4.320 -0.000 0.000 0.203 130 K C 0.571 177.188 176.600 0.028 0.000 1.052 130 K CA 0.817 57.126 56.287 0.036 0.000 0.948 130 K CB -0.012 32.509 32.500 0.035 0.000 0.728 130 K HN 0.631 nan 8.250 nan 0.000 0.448 131 S N -1.254 114.461 115.700 0.026 0.000 3.681 131 S HA -0.133 4.337 4.470 -0.000 0.000 0.473 131 S C 0.322 174.933 174.600 0.018 0.000 0.830 131 S CA 0.390 58.603 58.200 0.021 0.000 1.355 131 S CB -1.888 61.324 63.200 0.021 0.000 0.892 131 S HN 0.577 nan 8.310 nan 0.000 0.649 132 G N 1.271 110.081 108.800 0.018 0.000 4.120 132 G HA2 0.368 4.328 3.960 -0.000 0.000 0.209 132 G HA3 0.368 4.328 3.960 -0.000 0.000 0.209 132 G C 0.097 175.006 174.900 0.014 0.000 1.430 132 G CA 0.440 45.550 45.100 0.016 0.000 0.975 132 G HN 1.936 nan 8.290 nan 0.000 0.525 133 S N 0.939 116.648 115.700 0.016 0.000 2.562 133 S HA 0.483 4.953 4.470 -0.000 0.000 0.281 133 S C 1.356 175.964 174.600 0.014 0.000 1.333 133 S CA 0.517 58.726 58.200 0.014 0.000 1.052 133 S CB 1.695 64.904 63.200 0.015 0.000 0.884 133 S HN 0.873 nan 8.310 nan 0.000 0.506 134 G N 1.661 110.468 108.800 0.013 0.000 2.880 134 G HA2 0.416 4.376 3.960 -0.000 0.000 0.209 134 G HA3 0.416 4.376 3.960 -0.000 0.000 0.209 134 G C 0.625 175.533 174.900 0.013 0.000 1.157 134 G CA -0.017 45.090 45.100 0.012 0.000 0.779 134 G HN 0.976 nan 8.290 nan 0.000 0.539 135 G N -0.126 108.683 108.800 0.014 0.000 2.553 135 G HA2 0.470 4.430 3.960 -0.000 0.000 0.278 135 G HA3 0.470 4.430 3.960 -0.000 0.000 0.278 135 G C 0.306 175.217 174.900 0.019 0.000 1.349 135 G CA 0.070 45.179 45.100 0.016 0.000 1.037 135 G HN 0.513 nan 8.290 nan 0.000 0.508 136 A N 1.463 124.297 122.820 0.024 0.000 2.476 136 A HA 0.463 4.783 4.320 -0.000 0.000 0.275 136 A C -1.364 176.235 177.584 0.024 0.000 1.133 136 A CA -0.844 51.211 52.037 0.030 0.000 0.797 136 A CB -0.605 18.425 19.000 0.051 0.000 1.081 136 A HN 0.522 nan 8.150 nan 0.000 0.510 137 P HA 0.001 nan 4.420 nan 0.000 0.261 137 P C -0.034 177.271 177.300 0.007 0.000 1.173 137 P CA 0.355 63.464 63.100 0.014 0.000 0.760 137 P CB 0.052 31.760 31.700 0.014 0.000 0.783 138 T N 5.649 120.201 114.554 -0.003 0.000 2.902 138 T HA 0.153 4.503 4.350 -0.000 0.000 0.301 138 T C -1.901 172.783 174.700 -0.027 0.000 1.012 138 T CA -0.430 61.656 62.100 -0.022 0.000 1.151 138 T CB -0.614 68.237 68.868 -0.028 0.000 0.946 138 T HN 0.372 nan 8.240 nan 0.000 0.542 139 P HA 0.131 nan 4.420 nan 0.000 0.267 139 P C 1.267 178.544 177.300 -0.039 0.000 1.200 139 P CA -0.272 62.806 63.100 -0.038 0.000 0.772 139 P CB 0.363 32.048 31.700 -0.025 0.000 0.855 140 I N 0.795 121.317 120.570 -0.079 0.000 2.132 140 I HA -0.346 3.824 4.170 -0.000 0.000 0.238 140 I C 1.562 177.685 176.117 0.011 0.000 1.012 140 I CA 1.942 63.200 61.300 -0.069 0.000 1.288 140 I CB -1.529 36.350 38.000 -0.201 0.000 0.997 140 I HN 0.709 nan 8.210 nan 0.000 0.402 141 G N -0.151 108.744 108.800 0.158 0.000 2.645 141 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 141 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 141 G C 0.450 175.348 174.900 -0.002 0.000 1.322 141 G CA 0.077 45.237 45.100 0.101 0.000 0.898 141 G HN 0.181 nan 8.290 nan 0.000 0.573 142 M N -0.882 118.598 119.600 -0.200 0.000 2.513 142 M HA -0.247 4.233 4.480 -0.000 0.000 0.256 142 M C 2.195 178.502 176.300 0.012 0.000 1.061 142 M CA 2.613 57.793 55.300 -0.199 0.000 1.065 142 M CB -1.612 30.735 32.600 -0.421 0.000 1.279 142 M HN 0.603 nan 8.290 nan 0.000 0.453 143 Y N -0.268 120.044 120.300 0.019 0.000 2.542 143 Y HA 0.123 4.673 4.550 -0.000 0.000 0.326 143 Y C 2.164 178.120 175.900 0.093 0.000 1.218 143 Y CA -0.436 57.692 58.100 0.046 0.000 1.277 143 Y CB -0.811 37.669 38.460 0.034 0.000 1.064 143 Y HN 0.342 nan 8.280 nan 0.000 0.499 144 A N 0.714 123.661 122.820 0.211 0.000 1.865 144 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 144 A C 2.083 179.844 177.584 0.295 0.000 1.191 144 A CA 1.487 53.626 52.037 0.170 0.000 0.623 144 A CB -0.829 18.244 19.000 0.122 0.000 0.826 144 A HN 0.464 nan 8.150 nan 0.000 0.444 145 L N -0.230 121.149 121.223 0.260 0.000 1.978 145 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 145 L C 2.475 179.522 176.870 0.295 0.000 1.075 145 L CA 2.784 57.789 54.840 0.275 0.000 0.767 145 L CB -0.794 41.380 42.059 0.192 0.000 0.890 145 L HN 0.530 nan 8.230 nan 0.000 0.434 146 R N 0.189 120.823 120.500 0.224 0.000 2.147 146 R HA -0.268 4.072 4.340 -0.000 0.000 0.225 146 R C 2.290 178.706 176.300 0.192 0.000 1.120 146 R CA 2.239 58.433 56.100 0.156 0.000 0.891 146 R CB -1.075 29.280 30.300 0.092 0.000 0.822 146 R HN 0.490 nan 8.270 nan 0.000 0.433 147 E N -1.387 118.960 120.200 0.244 0.000 2.279 147 E HA -0.303 4.047 4.350 -0.000 0.000 0.205 147 E C 1.609 178.383 176.600 0.291 0.000 1.028 147 E CA 1.723 58.289 56.400 0.277 0.000 0.830 147 E CB -0.359 29.561 29.700 0.366 0.000 0.736 147 E HN 0.506 nan 8.360 nan 0.000 0.478 148 Y N 0.544 120.983 120.300 0.232 0.000 2.084 148 Y HA -0.188 4.362 4.550 -0.000 0.000 0.279 148 Y C 1.825 177.627 175.900 -0.164 0.000 1.119 148 Y CA 1.933 59.956 58.100 -0.128 0.000 1.101 148 Y CB -0.837 37.698 38.460 0.125 0.000 0.989 148 Y HN 0.009 nan 8.280 nan 0.000 0.484 149 L N -0.402 120.679 121.223 -0.237 0.000 2.021 149 L HA -0.336 4.004 4.340 -0.000 0.000 0.215 149 L C 2.540 179.273 176.870 -0.229 0.000 1.074 149 L CA 1.810 56.453 54.840 -0.327 0.000 0.760 149 L CB -1.137 40.850 42.059 -0.120 0.000 0.889 149 L HN 0.168 nan 8.230 nan 0.000 0.433 150 S N -0.107 115.527 115.700 -0.109 0.000 2.369 150 S HA -0.293 4.176 4.470 -0.000 0.000 0.225 150 S C 2.167 176.702 174.600 -0.109 0.000 1.043 150 S CA 1.650 59.805 58.200 -0.076 0.000 1.074 150 S CB -0.505 62.685 63.200 -0.016 0.000 0.962 150 S HN 0.549 nan 8.310 nan 0.000 0.433 151 A N 1.022 123.761 122.820 -0.135 0.000 1.969 151 A HA -0.033 4.286 4.320 -0.000 0.000 0.218 151 A C 2.097 179.561 177.584 -0.200 0.000 1.169 151 A CA 1.268 53.216 52.037 -0.147 0.000 0.635 151 A CB -0.426 18.479 19.000 -0.159 0.000 0.810 151 A HN 0.405 nan 8.150 nan 0.000 0.445 152 R N 0.258 120.567 120.500 -0.318 0.000 2.057 152 R HA -0.123 4.217 4.340 -0.000 0.000 0.229 152 R C 2.667 178.843 176.300 -0.207 0.000 1.136 152 R CA 1.806 57.711 56.100 -0.325 0.000 0.952 152 R CB -0.317 29.634 30.300 -0.581 0.000 0.848 152 R HN 0.662 nan 8.270 nan 0.000 0.430 153 S N -0.198 115.385 115.700 -0.194 0.000 2.365 153 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 153 S C 1.928 176.474 174.600 -0.090 0.000 1.039 153 S CA 2.040 60.166 58.200 -0.123 0.000 1.033 153 S CB -0.943 62.195 63.200 -0.104 0.000 0.887 153 S HN 0.359 nan 8.310 nan 0.000 0.447 154 T N 2.352 116.854 114.554 -0.088 0.000 2.624 154 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 154 T C 1.877 176.543 174.700 -0.056 0.000 1.041 154 T CA 1.891 63.953 62.100 -0.063 0.000 1.159 154 T CB -0.839 67.994 68.868 -0.059 0.000 0.863 154 T HN 0.352 nan 8.240 nan 0.000 0.434 155 V N 1.216 121.090 119.914 -0.067 0.000 2.626 155 V HA -0.129 3.991 4.120 -0.000 0.000 0.252 155 V C 2.387 178.457 176.094 -0.040 0.000 1.067 155 V CA 1.506 63.775 62.300 -0.052 0.000 1.081 155 V CB -0.671 31.116 31.823 -0.061 0.000 0.686 155 V HN 0.537 nan 8.190 nan 0.000 0.468 156 E N 0.014 120.185 120.200 -0.049 0.000 2.028 156 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 156 E C 2.023 178.607 176.600 -0.028 0.000 0.988 156 E CA 1.386 57.765 56.400 -0.036 0.000 0.799 156 E CB -0.188 29.483 29.700 -0.048 0.000 0.755 156 E HN 0.577 nan 8.360 nan 0.000 0.447 157 D N 1.078 121.458 120.400 -0.033 0.000 2.127 157 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 157 D C 1.810 178.098 176.300 -0.020 0.000 1.000 157 D CA 1.351 55.336 54.000 -0.026 0.000 0.839 157 D CB -0.205 40.579 40.800 -0.028 0.000 0.955 157 D HN 0.114 nan 8.370 nan 0.000 0.446 158 K N 0.174 120.562 120.400 -0.021 0.000 2.113 158 K HA -0.128 4.192 4.320 -0.000 0.000 0.208 158 K C 2.332 178.926 176.600 -0.011 0.000 1.047 158 K CA 0.755 57.033 56.287 -0.015 0.000 0.928 158 K CB -0.150 32.340 32.500 -0.017 0.000 0.716 158 K HN 0.192 nan 8.250 nan 0.000 0.446 159 L N 0.318 121.535 121.223 -0.010 0.000 2.307 159 L HA -0.028 4.312 4.340 -0.000 0.000 0.211 159 L C 2.046 178.915 176.870 -0.003 0.000 1.099 159 L CA 0.393 55.232 54.840 -0.003 0.000 0.816 159 L CB 0.009 42.070 42.059 0.005 0.000 0.952 159 L HN 0.145 nan 8.230 nan 0.000 0.455 160 L N -1.339 119.880 121.223 -0.007 0.000 2.189 160 L HA 0.319 4.659 4.340 -0.000 0.000 0.199 160 L C 0.994 177.859 176.870 -0.008 0.000 1.074 160 L CA 0.647 55.482 54.840 -0.008 0.000 0.783 160 L CB -0.278 41.775 42.059 -0.011 0.000 0.955 160 L HN 0.295 nan 8.230 nan 0.000 0.460 173 G N -0.821 107.977 108.800 -0.003 0.000 2.509 173 G HA2 0.627 4.587 3.960 -0.000 0.000 0.328 173 G HA3 0.627 4.587 3.960 -0.000 0.000 0.328 173 G C 0.035 174.934 174.900 -0.002 0.000 1.194 173 G CA 0.443 45.541 45.100 -0.003 0.000 0.967 173 G HN 1.158 nan 8.290 nan 0.000 0.488 174 S N -1.120 114.579 115.700 -0.002 0.000 2.603 174 S HA 0.216 4.686 4.470 -0.000 0.000 0.268 174 S C 0.763 175.363 174.600 0.001 0.000 1.317 174 S CA -0.403 57.796 58.200 -0.001 0.000 1.012 174 S CB 1.111 64.309 63.200 -0.003 0.000 0.926 174 S HN 0.491 nan 8.310 nan 0.000 0.539 175 Q N 1.413 121.214 119.800 0.001 0.000 2.282 175 Q HA 0.158 4.498 4.340 -0.000 0.000 0.206 175 Q C 0.303 176.305 176.000 0.004 0.000 0.878 175 Q CA 0.008 55.813 55.803 0.003 0.000 0.944 175 Q CB 0.282 29.022 28.738 0.002 0.000 1.100 175 Q HN 0.598 nan 8.270 nan 0.000 0.509 176 S N 3.697 119.399 115.700 0.002 0.000 2.509 176 S HA 0.059 4.529 4.470 -0.000 0.000 0.287 176 S C -1.250 173.353 174.600 0.004 0.000 1.248 176 S CA -1.051 57.150 58.200 0.001 0.000 1.089 176 S CB 0.698 63.897 63.200 -0.002 0.000 0.900 176 S HN 0.070 nan 8.310 nan 0.000 0.496 177 P HA -0.017 nan 4.420 nan 0.000 0.221 177 P C 1.191 178.494 177.300 0.005 0.000 1.150 177 P CA 0.747 63.852 63.100 0.009 0.000 0.800 177 P CB 0.073 31.778 31.700 0.009 0.000 0.787 178 S N 0.171 115.871 115.700 -0.001 0.000 2.395 178 S HA -0.059 4.411 4.470 -0.000 0.000 0.225 178 S C 1.852 176.444 174.600 -0.014 0.000 1.027 178 S CA 0.462 58.658 58.200 -0.008 0.000 0.965 178 S CB -1.102 62.093 63.200 -0.008 0.000 0.812 178 S HN 0.064 nan 8.310 nan 0.000 0.482 179 L N 1.524 122.741 121.223 -0.010 0.000 2.189 179 L HA -0.061 4.279 4.340 -0.000 0.000 0.214 179 L C 1.881 178.743 176.870 -0.013 0.000 1.097 179 L CA 1.310 56.142 54.840 -0.014 0.000 0.764 179 L CB -0.444 41.609 42.059 -0.008 0.000 0.900 179 L HN 0.259 nan 8.230 nan 0.000 0.436 180 L N -1.051 120.171 121.223 -0.001 0.000 2.049 180 L HA -0.096 4.244 4.340 -0.000 0.000 0.203 180 L C 2.202 179.059 176.870 -0.021 0.000 1.074 180 L CA 1.645 56.496 54.840 0.018 0.000 0.749 180 L CB -0.450 41.634 42.059 0.042 0.000 0.907 180 L HN 0.233 nan 8.230 nan 0.000 0.439 181 L N -0.486 120.717 121.223 -0.034 0.000 2.265 181 L HA -0.185 4.155 4.340 -0.000 0.000 0.215 181 L C 2.432 179.231 176.870 -0.118 0.000 1.117 181 L CA 1.308 56.100 54.840 -0.081 0.000 0.782 181 L CB -0.729 41.305 42.059 -0.042 0.000 0.914 181 L HN 0.479 nan 8.230 nan 0.000 0.441 182 E N 0.847 120.997 120.200 -0.082 0.000 2.106 182 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 182 E C 2.236 178.766 176.600 -0.117 0.000 0.984 182 E CA 0.776 57.128 56.400 -0.080 0.000 0.806 182 E CB 0.063 29.733 29.700 -0.051 0.000 0.750 182 E HN 0.339 nan 8.360 nan 0.000 0.458 183 L N 1.536 122.684 121.223 -0.125 0.000 1.970 183 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 183 L C 2.651 179.338 176.870 -0.304 0.000 1.071 183 L CA 2.146 56.906 54.840 -0.133 0.000 0.751 183 L CB -0.514 41.529 42.059 -0.026 0.000 0.889 183 L HN 0.046 nan 8.230 nan 0.000 0.432 184 R N -1.126 118.986 120.500 -0.647 0.000 2.119 184 R HA -0.290 4.049 4.340 -0.000 0.000 0.246 184 R C 2.354 178.388 176.300 -0.443 0.000 1.146 184 R CA 2.069 57.490 56.100 -1.131 0.000 0.962 184 R CB -0.322 29.381 30.300 -0.994 0.000 0.863 184 R HN 0.443 nan 8.270 nan 0.000 0.442 185 Q N 0.719 120.371 119.800 -0.247 0.000 2.020 185 Q HA -0.084 4.256 4.340 -0.000 0.000 0.202 185 Q C 2.031 177.995 176.000 -0.060 0.000 0.982 185 Q CA 2.016 57.754 55.803 -0.109 0.000 0.838 185 Q CB -0.249 28.446 28.738 -0.070 0.000 0.899 185 Q HN 0.493 nan 8.270 nan 0.000 0.423 186 I N 0.796 121.322 120.570 -0.073 0.000 2.194 186 I HA -0.326 3.844 4.170 -0.000 0.000 0.246 186 I C 1.674 177.812 176.117 0.035 0.000 1.093 186 I CA 1.458 62.725 61.300 -0.055 0.000 1.355 186 I CB -0.466 37.467 38.000 -0.112 0.000 1.046 186 I HN 0.253 nan 8.210 nan 0.000 0.413 187 D N 1.047 121.483 120.400 0.061 0.000 2.084 187 D HA -0.160 4.480 4.640 -0.000 0.000 0.194 187 D C 2.232 178.560 176.300 0.046 0.000 0.990 187 D CA 1.851 55.924 54.000 0.122 0.000 0.826 187 D CB -0.072 40.828 40.800 0.167 0.000 0.971 187 D HN 0.392 nan 8.370 nan 0.000 0.453 188 A N 0.915 123.753 122.820 0.031 0.000 1.840 188 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 188 A C 1.980 179.497 177.584 -0.112 0.000 1.198 188 A CA 1.765 53.812 52.037 0.018 0.000 0.608 188 A CB -0.826 18.252 19.000 0.129 0.000 0.839 188 A HN 0.056 nan 8.150 nan 0.000 0.443 189 D N -1.239 119.148 120.400 -0.022 0.000 2.191 189 D HA -0.209 4.431 4.640 -0.000 0.000 0.190 189 D C 1.510 177.834 176.300 0.040 0.000 1.007 189 D CA 1.724 55.728 54.000 0.006 0.000 0.865 189 D CB -0.251 40.602 40.800 0.089 0.000 0.929 189 D HN 0.345 nan 8.370 nan 0.000 0.447 190 F N -0.315 119.532 119.950 -0.173 0.000 2.186 190 F HA -0.063 4.464 4.527 -0.000 0.000 0.299 190 F C 2.236 177.865 175.800 -0.286 0.000 1.090 190 F CA 0.727 58.597 58.000 -0.218 0.000 1.307 190 F CB -0.293 38.544 39.000 -0.271 0.000 1.019 190 F HN 0.040 nan 8.300 nan 0.000 0.489 191 M N -0.902 118.606 119.600 -0.154 0.000 2.296 191 M HA -0.125 4.355 4.480 -0.000 0.000 0.265 191 M C 2.274 178.383 176.300 -0.319 0.000 1.064 191 M CA 1.021 56.186 55.300 -0.226 0.000 1.109 191 M CB -1.273 31.228 32.600 -0.164 0.000 1.396 191 M HN 0.237 nan 8.290 nan 0.000 0.430 192 L N 0.753 121.712 121.223 -0.440 0.000 1.988 192 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 192 L C 2.223 178.934 176.870 -0.265 0.000 1.071 192 L CA 2.008 56.616 54.840 -0.386 0.000 0.744 192 L CB -0.840 41.002 42.059 -0.361 0.000 0.893 192 L HN 0.124 nan 8.230 nan 0.000 0.433 193 K N -0.914 119.317 120.400 -0.282 0.000 2.173 193 K HA -0.190 4.130 4.320 -0.000 0.000 0.207 193 K C 1.836 178.188 176.600 -0.414 0.000 1.046 193 K CA 1.754 57.845 56.287 -0.326 0.000 0.929 193 K CB -0.217 32.015 32.500 -0.447 0.000 0.720 193 K HN 0.373 nan 8.250 nan 0.000 0.453 194 V N 1.588 121.232 119.914 -0.451 0.000 2.270 194 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 194 V C 2.211 178.053 176.094 -0.420 0.000 1.043 194 V CA 2.220 64.173 62.300 -0.579 0.000 1.014 194 V CB -0.593 30.977 31.823 -0.422 0.000 0.645 194 V HN 0.510 nan 8.190 nan 0.000 0.447 195 E N 0.629 120.684 120.200 -0.243 0.000 2.106 195 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 195 E C 2.177 178.708 176.600 -0.115 0.000 0.984 195 E CA 1.348 57.666 56.400 -0.136 0.000 0.806 195 E CB -0.532 29.126 29.700 -0.070 0.000 0.750 195 E HN 0.508 nan 8.360 nan 0.000 0.458 196 L N 0.841 121.983 121.223 -0.135 0.000 2.079 196 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 196 L C 2.728 179.567 176.870 -0.051 0.000 1.081 196 L CA 1.314 56.101 54.840 -0.088 0.000 0.752 196 L CB -0.478 41.523 42.059 -0.098 0.000 0.896 196 L HN 0.330 nan 8.230 nan 0.000 0.433 197 A N -0.217 122.531 122.820 -0.120 0.000 1.930 197 A HA -0.136 4.183 4.320 -0.000 0.000 0.215 197 A C 2.425 180.048 177.584 0.066 0.000 1.176 197 A CA 1.615 53.631 52.037 -0.034 0.000 0.632 197 A CB -0.735 18.182 19.000 -0.138 0.000 0.819 197 A HN 0.501 nan 8.150 nan 0.000 0.445 198 T N -2.695 111.865 114.554 0.011 0.000 2.737 198 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 198 T C 1.823 176.557 174.700 0.057 0.000 1.038 198 T CA 2.050 64.202 62.100 0.087 0.000 1.144 198 T CB -1.190 67.710 68.868 0.053 0.000 0.866 198 T HN 0.290 nan 8.240 nan 0.000 0.434 199 T N 0.991 115.561 114.554 0.026 0.000 2.759 199 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 199 T C 1.815 176.545 174.700 0.051 0.000 1.042 199 T CA 1.598 63.708 62.100 0.017 0.000 1.140 199 T CB -0.567 68.293 68.868 -0.015 0.000 0.864 199 T HN 0.492 nan 8.240 nan 0.000 0.455 200 H N 0.957 120.012 119.070 -0.025 0.000 2.307 200 H HA 0.091 4.647 4.556 -0.000 0.000 0.303 200 H C 2.272 177.582 175.328 -0.031 0.000 1.073 200 H CA 0.808 56.841 56.048 -0.024 0.000 1.338 200 H CB -0.612 29.136 29.762 -0.023 0.000 1.389 200 H HN 0.132 nan 8.280 nan 0.000 0.503 201 L N 0.438 121.733 121.223 0.119 0.000 2.021 201 L HA -0.218 4.122 4.340 -0.000 0.000 0.215 201 L C 2.528 179.383 176.870 -0.026 0.000 1.074 201 L CA 1.673 56.509 54.840 -0.006 0.000 0.760 201 L CB -1.378 40.668 42.059 -0.021 0.000 0.889 201 L HN 0.257 nan 8.230 nan 0.000 0.433 202 S N -0.568 115.133 115.700 0.002 0.000 2.377 202 S HA -0.239 4.231 4.470 -0.000 0.000 0.224 202 S C 1.905 176.503 174.600 -0.004 0.000 1.042 202 S CA 2.100 60.291 58.200 -0.015 0.000 1.086 202 S CB -0.657 62.544 63.200 0.002 0.000 0.995 202 S HN 0.505 nan 8.310 nan 0.000 0.428 203 T N 2.347 116.921 114.554 0.033 0.000 2.597 203 T HA -0.234 4.116 4.350 -0.000 0.000 0.267 203 T C 1.845 176.572 174.700 0.045 0.000 1.053 203 T CA 1.943 64.069 62.100 0.043 0.000 1.165 203 T CB -0.484 68.418 68.868 0.056 0.000 0.863 203 T HN 0.159 nan 8.240 nan 0.000 0.427 204 M N 0.946 120.587 119.600 0.069 0.000 2.082 204 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 204 M C 2.259 178.523 176.300 -0.059 0.000 1.071 204 M CA 1.434 56.738 55.300 0.007 0.000 1.103 204 M CB -0.997 31.571 32.600 -0.053 0.000 1.307 204 M HN 0.135 nan 8.290 nan 0.000 0.409 205 V N -0.018 119.810 119.914 -0.143 0.000 2.215 205 V HA -0.394 3.726 4.120 -0.000 0.000 0.249 205 V C 2.287 178.345 176.094 -0.060 0.000 1.054 205 V CA 2.540 64.700 62.300 -0.234 0.000 1.012 205 V CB -0.900 30.721 31.823 -0.336 0.000 0.639 205 V HN 0.469 nan 8.190 nan 0.000 0.448 206 R N 0.011 120.498 120.500 -0.021 0.000 2.165 206 R HA -0.278 4.062 4.340 -0.000 0.000 0.254 206 R C 2.350 178.687 176.300 0.061 0.000 1.153 206 R CA 1.833 57.953 56.100 0.033 0.000 0.971 206 R CB -0.750 29.565 30.300 0.024 0.000 0.878 206 R HN 0.619 nan 8.270 nan 0.000 0.449 207 A N 0.262 123.113 122.820 0.050 0.000 1.855 207 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 207 A C 2.356 180.003 177.584 0.105 0.000 1.191 207 A CA 1.489 53.567 52.037 0.069 0.000 0.613 207 A CB -0.629 18.405 19.000 0.056 0.000 0.829 207 A HN 0.131 nan 8.150 nan 0.000 0.442 208 V N 0.722 120.702 119.914 0.109 0.000 2.231 208 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 208 V C 2.467 178.724 176.094 0.271 0.000 1.054 208 V CA 2.315 64.730 62.300 0.191 0.000 1.015 208 V CB -0.854 31.091 31.823 0.203 0.000 0.638 208 V HN 0.601 nan 8.190 nan 0.000 0.444 209 I N 0.519 121.248 120.570 0.265 0.000 2.113 209 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 209 I C 2.424 178.664 176.117 0.206 0.000 1.064 209 I CA 2.503 63.954 61.300 0.251 0.000 1.320 209 I CB -0.839 37.279 38.000 0.197 0.000 1.028 209 I HN 0.474 nan 8.210 nan 0.000 0.406 210 N N 1.258 120.056 118.700 0.163 0.000 2.007 210 N HA -0.232 4.508 4.740 -0.000 0.000 0.197 210 N C 1.873 177.488 175.510 0.176 0.000 1.050 210 N CA 2.298 55.433 53.050 0.143 0.000 0.856 210 N CB -0.291 38.260 38.487 0.106 0.000 1.050 210 N HN 0.344 nan 8.380 nan 0.000 0.423 211 A N -0.491 122.433 122.820 0.174 0.000 1.892 211 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 211 A C 2.314 180.043 177.584 0.242 0.000 1.188 211 A CA 1.816 53.956 52.037 0.172 0.000 0.631 211 A CB -1.553 17.535 19.000 0.147 0.000 0.822 211 A HN 0.693 nan 8.150 nan 0.000 0.447 212 Y N 0.212 120.598 120.300 0.144 0.000 2.070 212 Y HA -0.187 4.363 4.550 -0.000 0.000 0.279 212 Y C 2.079 178.100 175.900 0.201 0.000 1.134 212 Y CA 1.663 59.861 58.100 0.163 0.000 1.113 212 Y CB -0.280 38.282 38.460 0.170 0.000 0.981 212 Y HN 0.211 nan 8.280 nan 0.000 0.487 213 L N 0.406 121.944 121.223 0.525 0.000 2.357 213 L HA -0.281 4.059 4.340 -0.000 0.000 0.220 213 L C 2.032 179.137 176.870 0.392 0.000 1.123 213 L CA 1.039 56.109 54.840 0.384 0.000 0.782 213 L CB -0.420 41.754 42.059 0.192 0.000 0.910 213 L HN 0.429 nan 8.230 nan 0.000 0.442 214 L N -1.213 120.183 121.223 0.289 0.000 2.416 214 L HA 0.038 4.378 4.340 -0.000 0.000 0.216 214 L C 1.662 178.586 176.870 0.091 0.000 1.098 214 L CA 0.395 55.338 54.840 0.172 0.000 0.840 214 L CB -0.061 42.069 42.059 0.119 0.000 0.981 214 L HN 0.313 nan 8.230 nan 0.000 0.462 215 N N -0.953 117.811 118.700 0.107 0.000 2.210 215 N HA -0.063 4.677 4.740 -0.000 0.000 0.203 215 N C 1.555 176.986 175.510 -0.132 0.000 1.175 215 N CA 0.112 53.137 53.050 -0.041 0.000 0.894 215 N CB 0.219 38.689 38.487 -0.028 0.000 1.041 215 N HN 0.431 nan 8.380 nan 0.000 0.506 216 W N 2.941 124.224 121.300 -0.029 0.000 2.257 216 W HA -0.272 4.388 4.660 -0.000 0.000 0.325 216 W C 1.271 177.742 176.519 -0.080 0.000 1.296 216 W CA 0.897 58.186 57.345 -0.094 0.000 1.297 216 W CB -1.090 28.468 29.460 0.164 0.000 1.131 216 W HN -0.048 nan 8.180 nan 0.000 0.492 217 K N 0.545 120.109 120.400 -1.393 0.000 2.089 217 K HA -0.212 4.108 4.320 -0.000 0.000 0.210 217 K C 2.322 178.615 176.600 -0.512 0.000 1.048 217 K CA 2.281 57.802 56.287 -1.276 0.000 0.926 217 K CB -0.118 31.653 32.500 -1.216 0.000 0.714 217 K HN -0.023 nan 8.250 nan 0.000 0.448 218 K N 0.405 120.584 120.400 -0.369 0.000 2.137 218 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 218 K C 2.112 178.618 176.600 -0.157 0.000 1.052 218 K CA 0.545 56.704 56.287 -0.214 0.000 0.961 218 K CB -0.176 32.224 32.500 -0.167 0.000 0.741 218 K HN 0.173 nan 8.250 nan 0.000 0.452 219 L N 0.968 122.097 121.223 -0.156 0.000 2.051 219 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 219 L C 2.143 178.958 176.870 -0.092 0.000 1.076 219 L CA 1.112 55.872 54.840 -0.133 0.000 0.758 219 L CB -0.267 41.674 42.059 -0.197 0.000 0.890 219 L HN 0.119 nan 8.230 nan 0.000 0.433 220 I N -1.552 118.987 120.570 -0.052 0.000 2.585 220 I HA -0.062 4.108 4.170 -0.000 0.000 0.254 220 I C 0.973 177.066 176.117 -0.039 0.000 1.129 220 I CA 0.749 62.044 61.300 -0.009 0.000 1.455 220 I CB -0.486 37.562 38.000 0.080 0.000 1.111 220 I HN 0.238 nan 8.210 nan 0.000 0.433 221 Q N 2.519 122.272 119.800 -0.079 0.000 2.569 221 Q HA 0.210 4.550 4.340 -0.000 0.000 0.226 221 Q C -1.519 174.424 176.000 -0.096 0.000 1.136 221 Q CA -1.912 53.838 55.803 -0.090 0.000 0.947 221 Q CB 0.977 29.645 28.738 -0.117 0.000 1.218 221 Q HN 0.239 nan 8.270 nan 0.000 0.547 222 P HA -0.183 nan 4.420 nan 0.000 0.218 222 P C -0.280 176.976 177.300 -0.074 0.000 1.146 222 P CA 1.255 64.311 63.100 -0.073 0.000 0.813 222 P CB 0.486 32.149 31.700 -0.061 0.000 0.778 223 R N -2.046 118.404 120.500 -0.084 0.000 2.979 223 R HA 0.477 4.817 4.340 -0.000 0.000 0.245 223 R C -0.518 175.710 176.300 -0.121 0.000 1.104 223 R CA -0.670 55.374 56.100 -0.094 0.000 1.056 223 R CB -0.122 30.130 30.300 -0.079 0.000 1.265 223 R HN -0.107 nan 8.270 nan 0.000 0.470 224 G N 0.349 109.058 108.800 -0.153 0.000 2.476 224 G HA2 0.541 4.501 3.960 -0.000 0.000 0.269 224 G HA3 0.541 4.501 3.960 -0.000 0.000 0.269 224 G C -0.186 174.518 174.900 -0.327 0.000 1.195 224 G CA -0.314 44.648 45.100 -0.230 0.000 0.843 224 G HN 0.762 nan 8.290 nan 0.000 0.545 225 G N 0.364 108.941 108.800 -0.371 0.000 2.824 225 G HA2 0.466 4.426 3.960 -0.000 0.000 0.288 225 G HA3 0.466 4.426 3.960 -0.000 0.000 0.288 225 G C -0.453 174.287 174.900 -0.267 0.000 1.554 225 G CA -0.559 44.342 45.100 -0.332 0.000 1.107 225 G HN 0.785 nan 8.290 nan 0.000 0.566 226 H N 2.038 121.094 119.070 -0.023 0.000 2.524 226 H HA 0.307 4.863 4.556 -0.000 0.000 0.297 226 H C 1.762 177.091 175.328 0.001 0.000 1.115 226 H CA -1.118 54.923 56.048 -0.010 0.000 1.027 226 H CB -0.086 29.674 29.762 -0.003 0.000 1.591 226 H HN 0.358 nan 8.280 nan 0.000 0.543 227 L N 0.209 121.486 121.223 0.090 0.000 2.171 227 L HA -0.285 4.055 4.340 -0.000 0.000 0.216 227 L C 1.324 178.268 176.870 0.123 0.000 1.084 227 L CA 1.601 56.476 54.840 0.059 0.000 0.771 227 L CB -0.298 41.683 42.059 -0.131 0.000 0.890 227 L HN 0.427 nan 8.230 nan 0.000 0.437 228 D N -0.251 120.204 120.400 0.092 0.000 2.362 228 D HA -0.144 4.496 4.640 -0.000 0.000 0.215 228 D C 1.995 178.352 176.300 0.094 0.000 0.978 228 D CA 1.289 55.341 54.000 0.087 0.000 0.921 228 D CB 0.049 40.885 40.800 0.059 0.000 0.895 228 D HN 0.335 nan 8.370 nan 0.000 0.494 229 V N -0.080 119.896 119.914 0.103 0.000 3.174 229 V HA 0.007 4.127 4.120 -0.000 0.000 0.254 229 V C 2.216 178.356 176.094 0.077 0.000 1.120 229 V CA 0.484 62.823 62.300 0.065 0.000 1.114 229 V CB 0.231 32.065 31.823 0.017 0.000 0.756 229 V HN 0.131 nan 8.190 nan 0.000 0.467 230 L N -1.991 119.327 121.223 0.158 0.000 2.642 230 L HA 0.315 4.655 4.340 -0.000 0.000 0.233 230 L C 0.026 176.922 176.870 0.043 0.000 1.077 230 L CA 0.305 55.212 54.840 0.112 0.000 0.879 230 L CB 0.585 42.743 42.059 0.165 0.000 1.151 230 L HN 0.261 nan 8.230 nan 0.000 0.495 231 Y N -0.196 120.111 120.300 0.012 0.000 2.393 231 Y HA 0.724 5.274 4.550 -0.000 0.000 0.341 231 Y C 0.135 176.039 175.900 0.007 0.000 0.988 231 Y CA -1.097 57.008 58.100 0.008 0.000 1.078 231 Y CB 1.618 40.083 38.460 0.008 0.000 1.203 231 Y HN -0.073 nan 8.280 nan 0.000 0.453 232 R N 0.000 120.582 120.500 0.136 0.000 2.786 232 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 232 R CA 0.000 56.149 56.100 0.082 0.000 0.921 232 R CB 0.000 30.336 30.300 0.060 0.000 0.687 232 R HN 0.000 nan 8.270 nan 0.000 0.535