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 2gtt_1_J DATA FIRST_RESID 5 DATA SEQUENCE KIVFKVNNQV VSLKPEIIVD QHEYKYPAIK DLKKPCITLG KAPDLNKAYK DATA SEQUENCE SVLSGMSAAK LDPDDVCSYL AAAMQFFEGT CPEDWTSYGI VIARKGDKIX DATA SEQUENCE XXXXXXXXXX XXXGNWALTG GMELTRDPTV PEHASLVGLL LSLYRLSKIS DATA SEQUENCE GQNTGNYKTN IADRIEQIFE TAPFVKIVEH HXXXTTHKMC ANWSTIPNFR DATA SEQUENCE FLAGTYDMFF SRIEHLYSAI RVGTVVTAYE DCSGLVSFTG FIKQINLTAR DATA SEQUENCE EAILYFFHKN FEEEIRRMFE PGQETAVPHS YFIHFRSLGL SGKSPYSSNA DATA SEQUENCE VGHVFNLIHF VGCYMGQVRS LNATVIAACA PHEMSVLGGY LGEEFFGKGT DATA SEQUENCE FERRFFRDEK ELQEYEAAEL TXXXXXXXXX XXXXXXXXXX XXXETRSPEA DATA SEQUENCE VYTRIMMNGG RLKRSHIRRY VSVSSNHQAR PNSFAEFLNK TYSS 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.515 176.600 -0.142 0.000 0.988 5 K CA 0.000 56.234 56.287 -0.088 0.000 0.838 5 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 6 I N 0.342 120.826 120.570 -0.143 0.000 3.658 6 I HA 0.394 4.564 4.170 -0.000 0.000 0.328 6 I C -0.329 175.640 176.117 -0.247 0.000 1.567 6 I CA -0.832 60.352 61.300 -0.192 0.000 1.078 6 I CB 0.991 38.964 38.000 -0.046 0.000 1.267 6 I HN -0.097 nan 8.210 nan 0.000 0.495 7 V N 0.565 120.311 119.914 -0.281 0.000 3.109 7 V HA 0.535 4.655 4.120 -0.000 0.000 0.317 7 V C -0.546 175.307 176.094 -0.402 0.000 1.074 7 V CA -0.299 61.903 62.300 -0.164 0.000 1.033 7 V CB 1.668 33.451 31.823 -0.066 0.000 1.111 7 V HN 0.142 nan 8.190 nan 0.000 0.458 8 F N 0.508 120.462 119.950 0.007 0.000 2.557 8 F HA 0.560 5.087 4.527 -0.000 0.000 0.316 8 F C -0.134 175.669 175.800 0.005 0.000 1.141 8 F CA -0.936 57.068 58.000 0.007 0.000 0.922 8 F CB 1.850 40.854 39.000 0.007 0.000 1.194 8 F HN 0.180 nan 8.300 nan 0.000 0.443 9 K N 2.678 123.165 120.400 0.146 0.000 2.264 9 K HA 0.553 4.873 4.320 -0.000 0.000 0.277 9 K C -0.092 176.556 176.600 0.080 0.000 1.067 9 K CA -0.260 56.078 56.287 0.085 0.000 0.900 9 K CB 1.069 33.595 32.500 0.043 0.000 1.124 9 K HN 0.383 nan 8.250 nan 0.000 0.469 10 V N 1.858 121.812 119.914 0.066 0.000 5.049 10 V HA 0.379 4.499 4.120 -0.000 0.000 0.272 10 V C -0.116 175.998 176.094 0.033 0.000 1.299 10 V CA -0.651 61.677 62.300 0.047 0.000 0.684 10 V CB 0.229 32.074 31.823 0.038 0.000 1.251 10 V HN 0.945 nan 8.190 nan 0.000 0.380 11 N N -0.334 118.380 118.700 0.024 0.000 5.713 11 N HA 0.085 4.825 4.740 -0.000 0.000 0.140 11 N C -0.658 174.860 175.510 0.013 0.000 1.113 11 N CA -0.164 52.897 53.050 0.018 0.000 1.054 11 N CB -0.272 38.226 38.487 0.018 0.000 1.549 11 N HN 0.382 nan 8.380 nan 0.000 1.085 12 N N 1.964 120.671 118.700 0.012 0.000 2.420 12 N HA 0.159 4.899 4.740 -0.000 0.000 0.185 12 N C 0.614 176.129 175.510 0.007 0.000 1.033 12 N CA 1.258 54.313 53.050 0.009 0.000 0.879 12 N CB 0.227 38.719 38.487 0.008 0.000 1.071 12 N HN 0.625 nan 8.380 nan 0.000 0.437 13 Q N -1.087 118.717 119.800 0.007 0.000 2.546 13 Q HA 0.227 4.567 4.340 -0.000 0.000 0.226 13 Q C 1.317 177.321 176.000 0.007 0.000 0.769 13 Q CA 0.119 55.926 55.803 0.006 0.000 0.954 13 Q CB 0.773 29.515 28.738 0.005 0.000 1.319 13 Q HN 0.165 nan 8.270 nan 0.000 0.534 14 V N -1.911 118.008 119.914 0.008 0.000 4.522 14 V HA 0.504 4.624 4.120 -0.000 0.000 0.153 14 V C 0.659 176.759 176.094 0.010 0.000 1.321 14 V CA -0.385 61.919 62.300 0.008 0.000 1.373 14 V CB -0.497 31.331 31.823 0.007 0.000 1.448 14 V HN -0.037 nan 8.190 nan 0.000 0.403 15 V N -0.863 119.058 119.914 0.011 0.000 3.102 15 V HA 0.819 4.939 4.120 -0.000 0.000 0.312 15 V C -0.553 175.550 176.094 0.016 0.000 1.135 15 V CA -0.186 62.122 62.300 0.014 0.000 1.022 15 V CB 1.776 33.606 31.823 0.012 0.000 1.056 15 V HN 0.863 nan 8.190 nan 0.000 0.436 16 S N 1.815 117.527 115.700 0.021 0.000 2.547 16 S HA 0.863 5.333 4.470 -0.000 0.000 0.270 16 S C -1.616 173.004 174.600 0.032 0.000 1.150 16 S CA -0.655 57.559 58.200 0.024 0.000 0.850 16 S CB 1.980 65.194 63.200 0.023 0.000 1.118 16 S HN 0.874 nan 8.310 nan 0.000 0.461 17 L N 0.263 121.506 121.223 0.033 0.000 2.466 17 L HA 0.989 5.329 4.340 -0.000 0.000 0.258 17 L C -1.134 175.765 176.870 0.048 0.000 0.973 17 L CA -0.849 54.017 54.840 0.043 0.000 0.826 17 L CB 1.439 43.514 42.059 0.026 0.000 1.372 17 L HN 0.786 nan 8.230 nan 0.000 0.409 18 K N 0.082 120.525 120.400 0.071 0.000 2.598 18 K HA 0.757 5.077 4.320 -0.000 0.000 0.271 18 K C -3.330 173.340 176.600 0.116 0.000 0.947 18 K CA -1.396 54.935 56.287 0.073 0.000 0.854 18 K CB 2.267 34.803 32.500 0.061 0.000 1.401 18 K HN 0.429 nan 8.250 nan 0.000 0.415 19 P HA 0.310 nan 4.420 nan 0.000 0.293 19 P C -1.275 176.094 177.300 0.116 0.000 1.291 19 P CA -0.527 62.651 63.100 0.131 0.000 0.867 19 P CB 1.210 32.957 31.700 0.078 0.000 1.074 20 E N 2.634 122.920 120.200 0.144 0.000 1.986 20 E HA 0.238 4.588 4.350 -0.000 0.000 0.264 20 E C 0.087 176.725 176.600 0.063 0.000 1.023 20 E CA -0.398 56.049 56.400 0.078 0.000 0.834 20 E CB -0.468 29.255 29.700 0.038 0.000 1.111 20 E HN 0.404 nan 8.360 nan 0.000 0.417 21 I N 0.239 120.836 120.570 0.044 0.000 2.664 21 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 21 I C -0.337 175.792 176.117 0.021 0.000 1.154 21 I CA 0.035 61.355 61.300 0.033 0.000 1.402 21 I CB 0.017 38.032 38.000 0.024 0.000 1.395 21 I HN 0.193 nan 8.210 nan 0.000 0.545 22 I N 7.076 127.659 120.570 0.022 0.000 2.474 22 I HA 0.274 4.444 4.170 -0.000 0.000 0.294 22 I C 0.132 176.250 176.117 0.003 0.000 1.005 22 I CA -0.840 60.466 61.300 0.010 0.000 1.113 22 I CB 1.974 39.983 38.000 0.013 0.000 1.289 22 I HN 0.452 nan 8.210 nan 0.000 0.436 23 V N 7.684 127.594 119.914 -0.006 0.000 2.715 23 V HA 0.427 4.547 4.120 -0.000 0.000 0.299 23 V C -0.746 175.333 176.094 -0.026 0.000 1.054 23 V CA 0.431 62.721 62.300 -0.016 0.000 1.077 23 V CB 0.704 32.516 31.823 -0.017 0.000 0.972 23 V HN 0.982 nan 8.190 nan 0.000 0.484 24 D N 3.495 123.868 120.400 -0.044 0.000 2.954 24 D HA 0.311 4.951 4.640 -0.000 0.000 0.260 24 D C -1.386 174.838 176.300 -0.127 0.000 1.072 24 D CA -0.624 53.328 54.000 -0.079 0.000 0.735 24 D CB 1.001 41.758 40.800 -0.073 0.000 1.934 24 D HN 0.607 nan 8.370 nan 0.000 0.458 25 Q N -0.047 119.636 119.800 -0.196 0.000 2.854 25 Q HA 0.579 4.919 4.340 -0.000 0.000 0.331 25 Q C -0.751 175.022 176.000 -0.378 0.000 0.859 25 Q CA -0.575 55.083 55.803 -0.241 0.000 0.787 25 Q CB 1.185 29.866 28.738 -0.095 0.000 1.410 25 Q HN 0.561 nan 8.270 nan 0.000 0.510 26 H N -0.300 118.793 119.070 0.039 0.000 5.104 26 H HA 0.468 5.024 4.556 -0.000 0.000 0.167 26 H C -0.560 174.737 175.328 -0.051 0.000 1.341 26 H CA 0.948 57.040 56.048 0.074 0.000 0.513 26 H CB 0.189 30.037 29.762 0.143 0.000 1.576 26 H HN 0.782 nan 8.280 nan 0.000 0.320 27 E N 0.673 120.972 120.200 0.165 0.000 7.504 27 E HA -0.218 4.132 4.350 -0.000 0.000 0.337 27 E C -2.058 174.423 176.600 -0.198 0.000 0.701 27 E CA 0.485 56.882 56.400 -0.005 0.000 1.302 27 E CB -1.580 28.072 29.700 -0.082 0.000 0.927 27 E HN 0.603 nan 8.360 nan 0.000 0.263 28 Y N 3.061 123.387 120.300 0.044 0.000 2.264 28 Y HA 0.282 4.832 4.550 -0.000 0.000 0.321 28 Y C 0.203 176.085 175.900 -0.029 0.000 1.199 28 Y CA -0.990 57.084 58.100 -0.043 0.000 1.175 28 Y CB 1.091 39.472 38.460 -0.132 0.000 1.213 28 Y HN 0.225 nan 8.280 nan 0.000 0.414 29 K N 2.450 122.901 120.400 0.086 0.000 2.144 29 K HA 0.416 4.736 4.320 -0.000 0.000 0.270 29 K C -1.011 175.615 176.600 0.043 0.000 1.005 29 K CA -0.572 55.804 56.287 0.147 0.000 0.932 29 K CB 1.304 33.877 32.500 0.120 0.000 1.021 29 K HN 0.492 nan 8.250 nan 0.000 0.462 30 Y N 0.592 120.944 120.300 0.087 0.000 2.534 30 Y HA 0.230 4.780 4.550 -0.000 0.000 0.329 30 Y C -1.317 174.620 175.900 0.061 0.000 1.154 30 Y CA -2.344 55.792 58.100 0.061 0.000 1.192 30 Y CB 0.610 39.098 38.460 0.046 0.000 1.275 30 Y HN 0.442 nan 8.280 nan 0.000 0.491 31 P HA 0.014 nan 4.420 nan 0.000 0.239 31 P C -0.315 177.079 177.300 0.156 0.000 1.184 31 P CA 0.309 63.483 63.100 0.122 0.000 0.760 31 P CB -0.257 31.429 31.700 -0.023 0.000 0.884 32 A N 0.917 123.844 122.820 0.179 0.000 2.558 32 A HA -0.055 4.265 4.320 -0.000 0.000 0.262 32 A C 0.403 178.036 177.584 0.082 0.000 1.049 32 A CA 0.420 52.533 52.037 0.128 0.000 0.804 32 A CB -1.145 17.919 19.000 0.107 0.000 0.957 32 A HN 0.174 nan 8.150 nan 0.000 0.520 33 I N 4.277 124.887 120.570 0.066 0.000 2.308 33 I HA 0.069 4.239 4.170 -0.000 0.000 0.293 33 I C 1.399 177.523 176.117 0.012 0.000 1.078 33 I CA -0.532 60.764 61.300 -0.006 0.000 1.292 33 I CB 0.985 38.946 38.000 -0.065 0.000 1.423 33 I HN 0.767 nan 8.210 nan 0.000 0.493 34 K N 3.777 124.166 120.400 -0.019 0.000 1.965 34 K HA -0.132 4.188 4.320 -0.000 0.000 0.218 34 K C 0.187 176.796 176.600 0.015 0.000 1.048 34 K CA 1.882 58.171 56.287 0.004 0.000 0.960 34 K CB 0.058 32.552 32.500 -0.011 0.000 0.732 34 K HN 0.619 nan 8.250 nan 0.000 0.444 35 D N -0.982 119.361 120.400 -0.094 0.000 3.595 35 D HA 0.341 4.981 4.640 -0.000 0.000 0.253 35 D C -1.590 174.442 176.300 -0.447 0.000 1.395 35 D CA -0.025 53.924 54.000 -0.085 0.000 0.820 35 D CB -0.116 40.770 40.800 0.143 0.000 1.431 35 D HN 0.056 nan 8.370 nan 0.000 0.690 36 L N 0.123 120.708 121.223 -1.065 0.000 2.724 36 L HA 0.374 4.715 4.340 -0.000 0.000 0.258 36 L C 0.154 176.278 176.870 -1.244 0.000 0.967 36 L CA -0.920 53.206 54.840 -1.191 0.000 0.891 36 L CB 1.922 43.683 42.059 -0.497 0.000 1.456 36 L HN -0.145 nan 8.230 nan 0.000 0.416 37 K N 0.376 120.192 120.400 -0.974 0.000 2.679 37 K HA 0.310 4.630 4.320 -0.000 0.000 0.280 37 K C -0.327 176.130 176.600 -0.238 0.000 1.040 37 K CA -0.586 55.466 56.287 -0.391 0.000 1.002 37 K CB 0.370 32.880 32.500 0.016 0.000 1.276 37 K HN 0.263 nan 8.250 nan 0.000 0.492 38 K N 2.590 122.966 120.400 -0.040 0.000 2.257 38 K HA 0.280 4.600 4.320 -0.000 0.000 0.270 38 K C -2.487 174.266 176.600 0.256 0.000 1.098 38 K CA -1.877 54.462 56.287 0.087 0.000 0.943 38 K CB 1.059 33.609 32.500 0.083 0.000 1.316 38 K HN 0.316 nan 8.250 nan 0.000 0.447 39 P HA 0.307 nan 4.420 nan 0.000 0.282 39 P C -0.578 176.695 177.300 -0.045 0.000 1.259 39 P CA -0.719 62.415 63.100 0.056 0.000 0.826 39 P CB 1.245 32.944 31.700 -0.003 0.000 1.064 40 C N 2.919 122.092 119.300 -0.212 0.000 2.782 40 C HA 0.550 5.010 4.460 -0.000 0.000 0.328 40 C C -0.712 174.147 174.990 -0.218 0.000 1.145 40 C CA -0.578 58.193 59.018 -0.413 0.000 1.358 40 C CB 0.052 27.201 27.740 -0.986 0.000 1.841 40 C HN 0.468 nan 8.230 nan 0.000 0.477 41 I N 5.312 125.786 120.570 -0.160 0.000 2.377 41 I HA 0.301 4.471 4.170 -0.000 0.000 0.282 41 I C 0.791 176.860 176.117 -0.080 0.000 1.091 41 I CA 0.426 61.671 61.300 -0.092 0.000 1.207 41 I CB 0.945 38.910 38.000 -0.058 0.000 1.429 41 I HN 0.730 nan 8.210 nan 0.000 0.491 42 T N 5.362 119.873 114.554 -0.072 0.000 3.604 42 T HA 0.246 4.596 4.350 -0.000 0.000 0.305 42 T C 0.039 174.731 174.700 -0.014 0.000 0.978 42 T CA -0.307 61.767 62.100 -0.044 0.000 0.999 42 T CB -0.094 68.749 68.868 -0.042 0.000 1.204 42 T HN 0.254 nan 8.240 nan 0.000 0.476 43 L N 1.146 122.362 121.223 -0.012 0.000 2.473 43 L HA 0.501 4.841 4.340 -0.000 0.000 0.280 43 L C 1.442 178.328 176.870 0.025 0.000 1.266 43 L CA 2.380 57.227 54.840 0.012 0.000 0.824 43 L CB 0.334 42.395 42.059 0.004 0.000 1.091 43 L HN 0.432 nan 8.230 nan 0.000 0.534 44 G N -0.071 108.761 108.800 0.053 0.000 3.254 44 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.219 44 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.219 44 G C 0.208 175.196 174.900 0.147 0.000 0.964 44 G CA 0.007 45.154 45.100 0.077 0.000 0.823 44 G HN 0.704 nan 8.290 nan 0.000 0.579 45 K N -1.101 119.379 120.400 0.135 0.000 0.820 45 K HA 0.075 4.395 4.320 -0.000 0.000 0.789 45 K C -0.251 176.454 176.600 0.176 0.000 2.208 45 K CA 0.991 57.352 56.287 0.123 0.000 1.494 45 K CB -0.839 31.706 32.500 0.075 0.000 2.681 45 K HN 1.839 nan 8.250 nan 0.000 0.276 46 A N 1.381 124.222 122.820 0.036 0.000 2.491 46 A HA 0.586 4.906 4.320 -0.000 0.000 0.293 46 A C -2.486 174.976 177.584 -0.203 0.000 1.047 46 A CA -1.085 50.853 52.037 -0.166 0.000 0.735 46 A CB 1.333 20.198 19.000 -0.225 0.000 1.281 46 A HN 0.379 nan 8.150 nan 0.000 0.398 47 P HA 0.210 nan 4.420 nan 0.000 0.323 47 P C 0.283 177.478 177.300 -0.175 0.000 1.435 47 P CA 0.426 63.408 63.100 -0.197 0.000 0.853 47 P CB 0.555 32.131 31.700 -0.207 0.000 2.066 48 D N -1.409 118.907 120.400 -0.140 0.000 2.943 48 D HA 0.034 4.674 4.640 -0.000 0.000 0.282 48 D C 1.452 177.709 176.300 -0.070 0.000 1.148 48 D CA 0.430 54.391 54.000 -0.065 0.000 1.006 48 D CB -0.480 40.300 40.800 -0.034 0.000 1.168 48 D HN 0.002 nan 8.370 nan 0.000 0.450 49 L N 1.864 123.037 121.223 -0.084 0.000 2.798 49 L HA 0.145 4.485 4.340 -0.000 0.000 0.254 49 L C 1.437 178.253 176.870 -0.091 0.000 1.176 49 L CA 0.007 54.814 54.840 -0.056 0.000 0.991 49 L CB -0.605 41.438 42.059 -0.026 0.000 1.225 49 L HN 0.116 nan 8.230 nan 0.000 0.420 50 N N -0.035 118.530 118.700 -0.225 0.000 2.309 50 N HA -0.175 4.565 4.740 -0.000 0.000 0.182 50 N C 1.832 177.338 175.510 -0.007 0.000 1.018 50 N CA 0.406 53.297 53.050 -0.264 0.000 0.876 50 N CB 0.049 38.078 38.487 -0.764 0.000 0.972 50 N HN 0.343 nan 8.380 nan 0.000 0.434 51 K N 2.114 122.469 120.400 -0.075 0.000 2.052 51 K HA -0.220 4.100 4.320 -0.000 0.000 0.215 51 K C 2.005 178.595 176.600 -0.017 0.000 1.053 51 K CA 1.657 57.895 56.287 -0.081 0.000 0.934 51 K CB -0.451 32.016 32.500 -0.055 0.000 0.717 51 K HN 0.103 nan 8.250 nan 0.000 0.450 52 A N 0.831 123.659 122.820 0.013 0.000 1.859 52 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 52 A C 2.177 179.798 177.584 0.062 0.000 1.209 52 A CA 2.186 54.242 52.037 0.032 0.000 0.639 52 A CB -1.358 17.670 19.000 0.047 0.000 0.835 52 A HN 0.599 nan 8.150 nan 0.000 0.450 53 Y N 1.915 122.244 120.300 0.048 0.000 1.977 53 Y HA -0.398 4.152 4.550 -0.000 0.000 0.264 53 Y C 2.435 178.375 175.900 0.065 0.000 1.167 53 Y CA 3.107 61.268 58.100 0.103 0.000 1.102 53 Y CB -0.575 38.037 38.460 0.253 0.000 0.948 53 Y HN 0.463 nan 8.280 nan 0.000 0.489 54 K N -0.459 119.820 120.400 -0.203 0.000 2.097 54 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 54 K C 2.273 178.711 176.600 -0.269 0.000 1.049 54 K CA 1.596 57.663 56.287 -0.366 0.000 0.933 54 K CB -0.734 31.753 32.500 -0.023 0.000 0.717 54 K HN 0.237 nan 8.250 nan 0.000 0.442 55 S N 0.658 116.260 115.700 -0.163 0.000 2.571 55 S HA -0.031 4.439 4.470 -0.000 0.000 0.245 55 S C 0.776 175.293 174.600 -0.139 0.000 0.976 55 S CA 0.457 58.575 58.200 -0.136 0.000 0.954 55 S CB -0.349 62.796 63.200 -0.091 0.000 0.756 55 S HN 0.228 nan 8.310 nan 0.000 0.535 56 V N 2.718 122.518 119.914 -0.190 0.000 3.067 56 V HA 0.197 4.317 4.120 -0.000 0.000 0.388 56 V C 1.372 177.357 176.094 -0.183 0.000 1.330 56 V CA 0.101 62.298 62.300 -0.171 0.000 1.501 56 V CB -0.409 31.312 31.823 -0.170 0.000 1.382 56 V HN 0.485 nan 8.190 nan 0.000 0.532 57 L N -0.080 121.047 121.223 -0.159 0.000 2.131 57 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 57 L C 2.538 179.359 176.870 -0.082 0.000 1.092 57 L CA 1.211 55.978 54.840 -0.122 0.000 0.759 57 L CB -0.091 41.902 42.059 -0.109 0.000 0.903 57 L HN 0.493 nan 8.230 nan 0.000 0.435 58 S N -0.378 115.272 115.700 -0.083 0.000 2.374 58 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 58 S C 1.177 175.742 174.600 -0.058 0.000 1.037 58 S CA 1.079 59.238 58.200 -0.068 0.000 1.024 58 S CB -0.458 62.700 63.200 -0.069 0.000 0.861 58 S HN 0.541 nan 8.310 nan 0.000 0.456 59 G N 3.120 111.882 108.800 -0.063 0.000 2.457 59 G HA2 0.429 4.389 3.960 -0.000 0.000 0.316 59 G HA3 0.429 4.389 3.960 -0.000 0.000 0.316 59 G C 0.297 175.170 174.900 -0.046 0.000 1.030 59 G CA -0.746 44.324 45.100 -0.050 0.000 1.073 59 G HN 0.285 nan 8.290 nan 0.000 0.430 60 M N 2.202 121.786 119.600 -0.026 0.000 3.324 60 M HA 0.197 4.677 4.480 -0.000 0.000 0.233 60 M C -0.257 176.055 176.300 0.020 0.000 1.662 60 M CA -0.147 55.151 55.300 -0.004 0.000 1.709 60 M CB -1.791 30.809 32.600 0.001 0.000 1.349 60 M HN 0.498 nan 8.290 nan 0.000 0.514 61 S N 0.947 116.666 115.700 0.032 0.000 2.551 61 S HA 0.789 5.259 4.470 -0.000 0.000 0.325 61 S C -1.024 173.623 174.600 0.078 0.000 0.963 61 S CA -0.501 57.740 58.200 0.068 0.000 0.876 61 S CB 0.222 63.434 63.200 0.021 0.000 1.132 61 S HN 1.167 nan 8.310 nan 0.000 0.458 62 A N 2.125 125.107 122.820 0.271 0.000 2.486 62 A HA 1.086 5.406 4.320 -0.000 0.000 0.289 62 A C 0.365 178.200 177.584 0.418 0.000 1.176 62 A CA -0.430 51.777 52.037 0.284 0.000 0.757 62 A CB 1.008 20.097 19.000 0.149 0.000 1.337 62 A HN 1.935 nan 8.150 nan 0.000 0.423 63 A N -0.016 123.059 122.820 0.424 0.000 2.733 63 A HA 0.649 4.969 4.320 -0.000 0.000 0.210 63 A C 0.853 178.557 177.584 0.200 0.000 2.062 63 A CA 0.731 52.901 52.037 0.221 0.000 1.765 63 A CB 0.080 19.131 19.000 0.085 0.000 1.287 63 A HN 1.112 nan 8.150 nan 0.000 0.395 64 K N -0.855 119.591 120.400 0.076 0.000 2.586 64 K HA 0.355 4.675 4.320 -0.000 0.000 0.198 64 K C -0.150 176.435 176.600 -0.025 0.000 1.170 64 K CA -0.052 56.264 56.287 0.049 0.000 1.069 64 K CB 0.195 32.694 32.500 -0.001 0.000 0.944 64 K HN 0.179 nan 8.250 nan 0.000 0.572 65 L N 1.898 123.070 121.223 -0.085 0.000 2.313 65 L HA 0.059 4.399 4.340 -0.000 0.000 0.214 65 L C 1.051 177.992 176.870 0.120 0.000 1.119 65 L CA 1.473 56.146 54.840 -0.277 0.000 0.809 65 L CB -0.483 41.088 42.059 -0.814 0.000 0.933 65 L HN 0.174 nan 8.230 nan 0.000 0.449 66 D N -0.030 120.489 120.400 0.198 0.000 2.087 66 D HA -0.158 4.482 4.640 -0.000 0.000 0.192 66 D C -0.509 175.898 176.300 0.177 0.000 0.993 66 D CA 1.360 55.473 54.000 0.188 0.000 0.828 66 D CB -1.743 39.082 40.800 0.042 0.000 0.968 66 D HN 0.155 nan 8.370 nan 0.000 0.448 67 P HA -0.211 nan 4.420 nan 0.000 0.219 67 P C 1.025 178.428 177.300 0.171 0.000 1.158 67 P CA 1.622 64.831 63.100 0.182 0.000 0.895 67 P CB -0.019 31.768 31.700 0.145 0.000 0.792 68 D N -1.354 119.154 120.400 0.181 0.000 2.178 68 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 68 D C 1.652 178.110 176.300 0.264 0.000 0.974 68 D CA 1.122 55.261 54.000 0.231 0.000 0.841 68 D CB -0.491 40.485 40.800 0.295 0.000 0.953 68 D HN 0.166 nan 8.370 nan 0.000 0.478 69 D N -0.736 119.837 120.400 0.289 0.000 2.106 69 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 69 D C 2.024 178.414 176.300 0.151 0.000 0.977 69 D CA 1.237 55.340 54.000 0.172 0.000 0.844 69 D CB -0.063 40.824 40.800 0.145 0.000 1.002 69 D HN -0.045 nan 8.370 nan 0.000 0.461 70 V N 0.323 120.325 119.914 0.147 0.000 2.660 70 V HA -0.275 3.845 4.120 -0.000 0.000 0.257 70 V C 2.608 178.909 176.094 0.345 0.000 1.088 70 V CA 1.473 63.871 62.300 0.164 0.000 1.106 70 V CB -0.721 31.156 31.823 0.091 0.000 0.686 70 V HN 0.586 nan 8.190 nan 0.000 0.481 71 C N 0.819 120.274 119.300 0.258 0.000 2.587 71 C HA -0.085 4.375 4.460 -0.000 0.000 0.282 71 C C 3.392 178.482 174.990 0.166 0.000 1.277 71 C CA 1.112 60.258 59.018 0.214 0.000 1.702 71 C CB -0.842 26.985 27.740 0.145 0.000 2.113 71 C HN 0.731 nan 8.230 nan 0.000 0.490 72 S N -0.138 115.651 115.700 0.148 0.000 2.423 72 S HA -0.324 4.146 4.470 -0.000 0.000 0.238 72 S C 1.734 176.421 174.600 0.145 0.000 1.028 72 S CA 2.028 60.295 58.200 0.112 0.000 1.000 72 S CB -1.253 62.003 63.200 0.093 0.000 0.797 72 S HN 0.821 nan 8.310 nan 0.000 0.487 73 Y N 2.768 123.121 120.300 0.088 0.000 2.403 73 Y HA 0.047 4.597 4.550 -0.000 0.000 0.291 73 Y C 1.787 177.704 175.900 0.029 0.000 1.143 73 Y CA 0.679 58.847 58.100 0.114 0.000 1.257 73 Y CB -0.538 38.021 38.460 0.165 0.000 0.984 73 Y HN 0.231 nan 8.280 nan 0.000 0.550 74 L N -0.046 121.095 121.223 -0.137 0.000 2.137 74 L HA -0.340 4.000 4.340 -0.000 0.000 0.213 74 L C 2.732 179.369 176.870 -0.388 0.000 1.085 74 L CA 1.431 56.027 54.840 -0.407 0.000 0.760 74 L CB -1.085 40.808 42.059 -0.276 0.000 0.893 74 L HN 0.413 nan 8.230 nan 0.000 0.434 75 A N -0.026 122.666 122.820 -0.214 0.000 1.874 75 A HA 0.052 4.372 4.320 -0.000 0.000 0.214 75 A C 2.343 179.822 177.584 -0.175 0.000 1.189 75 A CA 1.043 52.985 52.037 -0.157 0.000 0.615 75 A CB -0.630 18.330 19.000 -0.068 0.000 0.830 75 A HN 0.344 nan 8.150 nan 0.000 0.443 76 A N -1.094 121.640 122.820 -0.143 0.000 2.276 76 A HA 0.434 4.754 4.320 -0.000 0.000 0.205 76 A C 0.784 178.294 177.584 -0.123 0.000 1.234 76 A CA 1.216 53.222 52.037 -0.051 0.000 0.797 76 A CB -1.179 17.956 19.000 0.224 0.000 0.769 76 A HN 1.714 nan 8.150 nan 0.000 0.491 77 A N -0.223 122.417 122.820 -0.299 0.000 1.943 77 A HA 0.484 4.804 4.320 -0.000 0.000 0.293 77 A C -0.280 177.189 177.584 -0.192 0.000 1.143 77 A CA -0.181 51.758 52.037 -0.162 0.000 0.916 77 A CB -0.600 18.442 19.000 0.070 0.000 1.297 77 A HN 0.695 nan 8.150 nan 0.000 0.372 78 M N 0.158 119.704 119.600 -0.090 0.000 2.513 78 M HA 0.974 5.454 4.480 -0.000 0.000 0.250 78 M C -0.001 176.328 176.300 0.047 0.000 1.145 78 M CA -0.642 54.657 55.300 -0.001 0.000 0.948 78 M CB 0.883 33.465 32.600 -0.029 0.000 1.405 78 M HN 0.532 nan 8.290 nan 0.000 0.546 79 Q N -0.492 119.333 119.800 0.042 0.000 2.702 79 Q HA 0.465 4.805 4.340 -0.000 0.000 0.289 79 Q C -2.179 173.791 176.000 -0.050 0.000 0.923 79 Q CA -0.450 55.245 55.803 -0.181 0.000 0.787 79 Q CB 1.486 30.166 28.738 -0.097 0.000 1.476 79 Q HN 0.681 nan 8.270 nan 0.000 0.402 80 F N 2.801 122.782 119.950 0.053 0.000 2.462 80 F HA 0.274 4.801 4.527 -0.000 0.000 0.360 80 F C 0.708 176.552 175.800 0.074 0.000 1.134 80 F CA -0.700 57.333 58.000 0.055 0.000 1.148 80 F CB 0.154 39.172 39.000 0.030 0.000 1.147 80 F HN 0.426 nan 8.300 nan 0.000 0.550 81 F N 3.631 123.639 119.950 0.097 0.000 2.646 81 F HA -0.009 4.518 4.527 -0.000 0.000 0.321 81 F C 1.167 176.971 175.800 0.006 0.000 1.241 81 F CA 0.038 58.037 58.000 -0.001 0.000 1.365 81 F CB 0.548 39.548 39.000 0.000 0.000 1.143 81 F HN 0.441 nan 8.300 nan 0.000 0.601 82 E N 1.116 120.762 120.200 -0.925 0.000 3.686 82 E HA 0.271 4.621 4.350 -0.000 0.000 0.357 82 E C 1.471 177.771 176.600 -0.501 0.000 0.562 82 E CA 0.374 56.416 56.400 -0.598 0.000 2.008 82 E CB -0.983 28.412 29.700 -0.508 0.000 2.161 82 E HN 0.676 nan 8.360 nan 0.000 0.464 83 G N -0.074 108.470 108.800 -0.426 0.000 2.662 83 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.215 83 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.215 83 G C 0.269 175.087 174.900 -0.138 0.000 1.310 83 G CA 1.451 46.425 45.100 -0.210 0.000 0.849 83 G HN 0.338 nan 8.290 nan 0.000 0.568 84 T N -2.546 111.946 114.554 -0.104 0.000 2.942 84 T HA 0.352 4.702 4.350 -0.000 0.000 0.327 84 T C -1.482 173.339 174.700 0.202 0.000 1.360 84 T CA -0.427 61.757 62.100 0.140 0.000 1.055 84 T CB 1.443 70.374 68.868 0.105 0.000 1.261 84 T HN 0.208 nan 8.240 nan 0.000 0.485 85 C N 6.474 126.031 119.300 0.428 0.000 2.808 85 C HA 0.531 4.991 4.460 -0.000 0.000 0.261 85 C C -2.549 172.541 174.990 0.166 0.000 1.574 85 C CA -1.499 57.716 59.018 0.327 0.000 1.611 85 C CB -1.044 27.009 27.740 0.521 0.000 2.726 85 C HN 0.625 nan 8.230 nan 0.000 0.528 86 P HA 0.426 nan 4.420 nan 0.000 0.279 86 P C -0.230 177.156 177.300 0.143 0.000 1.239 86 P CA 0.537 63.701 63.100 0.107 0.000 0.789 86 P CB 1.260 33.002 31.700 0.071 0.000 0.933 87 E N 0.653 120.980 120.200 0.212 0.000 2.580 87 E HA 0.168 4.518 4.350 -0.000 0.000 0.178 87 E C 0.093 176.908 176.600 0.358 0.000 0.738 87 E CA -0.520 56.056 56.400 0.293 0.000 0.967 87 E CB -0.027 29.868 29.700 0.324 0.000 1.942 87 E HN 0.207 nan 8.360 nan 0.000 0.376 88 D N -0.645 120.027 120.400 0.453 0.000 2.417 88 D HA -0.086 4.554 4.640 -0.000 0.000 0.225 88 D C -0.207 176.335 176.300 0.403 0.000 0.983 88 D CA 0.975 55.174 54.000 0.332 0.000 0.949 88 D CB 0.172 41.121 40.800 0.249 0.000 0.879 88 D HN 0.198 nan 8.370 nan 0.000 0.520 89 W N -1.394 120.025 121.300 0.199 0.000 4.482 89 W HA 0.330 4.990 4.660 -0.000 0.000 0.563 89 W C -0.492 176.104 176.519 0.129 0.000 3.471 89 W CA -0.098 57.331 57.345 0.139 0.000 1.136 89 W CB 0.247 29.780 29.460 0.122 0.000 2.117 89 W HN -0.364 nan 8.180 nan 0.000 0.349 90 T N -0.021 114.633 114.554 0.166 0.000 2.821 90 T HA 0.639 4.989 4.350 -0.000 0.000 0.306 90 T C -0.578 174.155 174.700 0.054 0.000 1.313 90 T CA 0.061 62.129 62.100 -0.053 0.000 1.012 90 T CB 1.173 69.818 68.868 -0.372 0.000 1.298 90 T HN 0.122 nan 8.240 nan 0.000 0.502 91 S N -0.148 115.531 115.700 -0.035 0.000 4.174 91 S HA 0.680 5.150 4.470 -0.000 0.000 0.210 91 S C -1.525 172.947 174.600 -0.213 0.000 1.163 91 S CA -0.365 57.815 58.200 -0.033 0.000 1.560 91 S CB 0.103 63.308 63.200 0.008 0.000 1.473 91 S HN 0.679 nan 8.310 nan 0.000 0.742 92 Y N -0.686 119.442 120.300 -0.287 0.000 2.773 92 Y HA 0.653 5.203 4.550 -0.000 0.000 0.323 92 Y C 1.199 177.065 175.900 -0.057 0.000 1.183 92 Y CA -0.201 57.722 58.100 -0.295 0.000 1.144 92 Y CB 1.272 39.457 38.460 -0.459 0.000 1.340 92 Y HN 0.664 nan 8.280 nan 0.000 0.531 93 G N -0.214 108.758 108.800 0.286 0.000 2.759 93 G HA2 0.237 4.197 3.960 -0.000 0.000 0.197 93 G HA3 0.237 4.197 3.960 -0.000 0.000 0.197 93 G C -0.334 174.860 174.900 0.491 0.000 1.067 93 G CA 0.139 45.477 45.100 0.397 0.000 0.742 93 G HN 0.463 nan 8.290 nan 0.000 0.651 94 I N -1.812 118.961 120.570 0.339 0.000 2.571 94 I HA 0.642 4.812 4.170 -0.000 0.000 0.289 94 I C -0.714 175.482 176.117 0.132 0.000 1.115 94 I CA -1.362 60.093 61.300 0.259 0.000 1.045 94 I CB 2.253 40.335 38.000 0.138 0.000 1.238 94 I HN -0.049 nan 8.210 nan 0.000 0.424 95 V N 5.117 125.146 119.914 0.191 0.000 3.708 95 V HA -0.238 3.882 4.120 -0.000 0.000 0.505 95 V C -0.549 175.482 176.094 -0.105 0.000 0.682 95 V CA 1.074 63.454 62.300 0.134 0.000 2.034 95 V CB -1.932 30.009 31.823 0.196 0.000 2.447 95 V HN 0.905 nan 8.190 nan 0.000 0.509 96 I N 1.157 121.672 120.570 -0.092 0.000 3.004 96 I HA 1.058 5.228 4.170 -0.000 0.000 0.305 96 I C -0.050 176.073 176.117 0.011 0.000 1.312 96 I CA -0.458 60.727 61.300 -0.192 0.000 0.992 96 I CB 1.654 39.418 38.000 -0.393 0.000 1.282 96 I HN 0.877 nan 8.210 nan 0.000 0.449 97 A N 1.706 124.502 122.820 -0.039 0.000 2.263 97 A HA 0.800 5.120 4.320 -0.000 0.000 0.318 97 A C 0.186 177.719 177.584 -0.084 0.000 1.111 97 A CA -0.794 51.204 52.037 -0.065 0.000 0.901 97 A CB 0.337 19.223 19.000 -0.190 0.000 1.280 97 A HN 0.702 nan 8.150 nan 0.000 0.503 98 R N 0.502 120.641 120.500 -0.601 0.000 4.825 98 R HA 0.060 4.400 4.340 -0.000 0.000 0.189 98 R C -0.546 175.601 176.300 -0.255 0.000 2.283 98 R CA 0.453 56.185 56.100 -0.614 0.000 1.847 98 R CB -0.436 29.176 30.300 -1.146 0.000 1.229 98 R HN 0.220 nan 8.270 nan 0.000 0.742 99 K N 0.225 120.561 120.400 -0.107 0.000 3.045 99 K HA 0.222 4.542 4.320 -0.000 0.000 0.214 99 K C 0.557 177.187 176.600 0.051 0.000 1.213 99 K CA -0.117 56.149 56.287 -0.035 0.000 1.111 99 K CB 1.184 33.654 32.500 -0.050 0.000 1.454 99 K HN 0.314 nan 8.250 nan 0.000 0.498 100 G N 0.526 109.371 108.800 0.075 0.000 3.502 100 G HA2 0.092 4.052 3.960 -0.000 0.000 0.267 100 G HA3 0.092 4.052 3.960 -0.000 0.000 0.267 100 G C -0.290 174.746 174.900 0.227 0.000 1.090 100 G CA -0.151 45.036 45.100 0.145 0.000 0.795 100 G HN 0.222 nan 8.290 nan 0.000 0.535 101 D N -0.957 119.557 120.400 0.190 0.000 2.652 101 D HA 0.533 5.173 4.640 -0.000 0.000 0.285 101 D C -0.725 175.677 176.300 0.170 0.000 1.173 101 D CA -0.561 53.575 54.000 0.227 0.000 0.981 101 D CB 1.479 42.463 40.800 0.307 0.000 1.440 101 D HN -0.068 nan 8.370 nan 0.000 0.485 102 K N 0.572 121.063 120.400 0.152 0.000 2.507 102 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 102 K C -1.546 175.078 176.600 0.040 0.000 0.943 102 K CA -0.476 55.865 56.287 0.090 0.000 0.794 102 K CB 1.146 33.695 32.500 0.081 0.000 1.188 102 K HN 0.331 nan 8.250 nan 0.000 0.428 119 N N -2.311 115.676 118.700 -1.188 0.000 1.862 119 N HA 0.040 4.780 4.740 -0.000 0.000 0.235 119 N C -0.353 174.804 175.510 -0.587 0.000 1.398 119 N CA -0.116 52.525 53.050 -0.681 0.000 0.779 119 N CB 0.126 38.282 38.487 -0.552 0.000 1.086 119 N HN 0.597 nan 8.380 nan 0.000 0.490 120 W N 2.387 123.458 121.300 -0.381 0.000 7.558 120 W HA -0.142 4.518 4.660 0.000 0.000 0.424 120 W C 0.674 177.110 176.519 -0.139 0.000 1.456 120 W CA 0.064 57.152 57.345 -0.428 0.000 1.202 120 W CB -1.564 27.785 29.460 -0.185 0.000 2.718 120 W HN 0.151 nan 8.180 nan 0.000 1.554 121 A N 2.055 124.923 122.820 0.080 0.000 2.275 121 A HA 0.882 5.202 4.320 -0.000 0.000 0.282 121 A C -0.443 177.421 177.584 0.468 0.000 1.275 121 A CA -0.560 51.647 52.037 0.284 0.000 0.842 121 A CB 0.520 19.662 19.000 0.237 0.000 1.280 121 A HN 0.542 nan 8.150 nan 0.000 0.508 122 L N -1.026 120.350 121.223 0.255 0.000 2.611 122 L HA 0.336 4.676 4.340 -0.000 0.000 0.263 122 L C 0.499 177.414 176.870 0.075 0.000 0.969 122 L CA 0.192 55.124 54.840 0.153 0.000 0.894 122 L CB 1.197 43.326 42.059 0.118 0.000 1.229 122 L HN 0.730 nan 8.230 nan 0.000 0.416 123 T N -1.596 112.972 114.554 0.023 0.000 3.206 123 T HA 0.545 4.895 4.350 -0.000 0.000 0.253 123 T C 0.724 175.419 174.700 -0.009 0.000 1.042 123 T CA 0.124 62.228 62.100 0.007 0.000 0.931 123 T CB -0.280 68.583 68.868 -0.009 0.000 1.029 123 T HN 1.335 nan 8.240 nan 0.000 0.564 124 G N -0.985 107.811 108.800 -0.007 0.000 3.285 124 G HA2 0.374 4.334 3.960 -0.000 0.000 0.685 124 G HA3 0.374 4.334 3.960 -0.000 0.000 0.685 124 G C 0.422 175.305 174.900 -0.028 0.000 0.938 124 G CA -0.527 44.566 45.100 -0.011 0.000 0.778 124 G HN 1.504 nan 8.290 nan 0.000 0.515 125 G N 1.265 110.049 108.800 -0.028 0.000 3.743 125 G HA2 0.210 4.170 3.960 -0.000 0.000 0.220 125 G HA3 0.210 4.170 3.960 -0.000 0.000 0.220 125 G C 0.566 175.444 174.900 -0.036 0.000 0.914 125 G CA 0.555 45.632 45.100 -0.038 0.000 0.851 125 G HN 1.403 nan 8.290 nan 0.000 0.573 126 M N 2.044 121.627 119.600 -0.028 0.000 2.146 126 M HA 0.418 4.898 4.480 -0.000 0.000 0.352 126 M C 0.551 176.843 176.300 -0.012 0.000 1.343 126 M CA 0.197 55.484 55.300 -0.022 0.000 1.115 126 M CB 0.689 33.280 32.600 -0.014 0.000 1.657 126 M HN 0.153 nan 8.290 nan 0.000 0.471 127 E N 3.924 124.117 120.200 -0.013 0.000 2.498 127 E HA 0.088 4.438 4.350 -0.000 0.000 0.203 127 E C -0.505 176.094 176.600 -0.003 0.000 1.013 127 E CA -0.196 56.200 56.400 -0.007 0.000 0.927 127 E CB 0.513 30.209 29.700 -0.007 0.000 1.012 127 E HN 0.546 nan 8.360 nan 0.000 0.482 128 L N 2.612 123.833 121.223 -0.003 0.000 2.485 128 L HA 0.014 4.354 4.340 -0.000 0.000 0.279 128 L C 0.971 177.843 176.870 0.004 0.000 1.124 128 L CA 0.673 55.514 54.840 0.001 0.000 0.888 128 L CB 0.414 42.474 42.059 0.002 0.000 1.217 128 L HN -0.068 nan 8.230 nan 0.000 0.464 129 T N 1.993 116.549 114.554 0.004 0.000 3.366 129 T HA 0.314 4.664 4.350 -0.000 0.000 0.249 129 T C 0.528 175.231 174.700 0.005 0.000 1.028 129 T CA -0.078 62.025 62.100 0.005 0.000 0.938 129 T CB -0.429 68.442 68.868 0.005 0.000 1.046 129 T HN 0.755 nan 8.240 nan 0.000 0.587 130 R N -0.856 119.647 120.500 0.005 0.000 3.853 130 R HA 0.679 5.019 4.340 -0.000 0.000 0.253 130 R C -2.003 174.299 176.300 0.004 0.000 1.046 130 R CA -1.010 55.092 56.100 0.004 0.000 0.856 130 R CB 0.056 30.358 30.300 0.004 0.000 1.667 130 R HN 0.019 nan 8.270 nan 0.000 0.400 131 D N 1.542 121.943 120.400 0.002 0.000 2.198 131 D HA 0.499 5.139 4.640 -0.000 0.000 0.247 131 D C -2.437 173.866 176.300 0.005 0.000 1.010 131 D CA -1.281 52.720 54.000 0.002 0.000 0.880 131 D CB 1.666 42.461 40.800 -0.008 0.000 1.209 131 D HN 0.242 nan 8.370 nan 0.000 0.451 132 P HA 0.213 nan 4.420 nan 0.000 0.293 132 P C -0.531 176.756 177.300 -0.021 0.000 1.291 132 P CA -0.604 62.511 63.100 0.025 0.000 0.867 132 P CB 1.419 33.178 31.700 0.098 0.000 1.074 133 T N 0.607 115.155 114.554 -0.011 0.000 2.882 133 T HA 0.138 4.488 4.350 -0.000 0.000 0.287 133 T C 1.573 176.246 174.700 -0.045 0.000 1.014 133 T CA -0.522 61.560 62.100 -0.029 0.000 1.049 133 T CB 0.224 69.094 68.868 0.003 0.000 1.001 133 T HN 0.098 nan 8.240 nan 0.000 0.525 134 V N 5.057 124.933 119.914 -0.063 0.000 2.332 134 V HA -0.077 4.043 4.120 -0.000 0.000 0.248 134 V C -0.688 175.392 176.094 -0.023 0.000 1.055 134 V CA 1.480 63.755 62.300 -0.041 0.000 1.038 134 V CB -1.811 30.041 31.823 0.049 0.000 0.651 134 V HN 0.748 nan 8.190 nan 0.000 0.450 135 P HA -0.180 nan 4.420 nan 0.000 0.221 135 P C 1.352 178.632 177.300 -0.033 0.000 1.141 135 P CA 1.502 64.587 63.100 -0.025 0.000 0.794 135 P CB -0.073 31.671 31.700 0.073 0.000 0.764 136 E N -3.131 117.071 120.200 0.003 0.000 2.364 136 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 136 E C 1.583 178.184 176.600 0.003 0.000 0.990 136 E CA 0.125 56.536 56.400 0.019 0.000 0.886 136 E CB -0.306 29.416 29.700 0.037 0.000 0.866 136 E HN 0.335 nan 8.360 nan 0.000 0.493 137 H N 1.370 120.348 119.070 -0.153 0.000 2.261 137 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 137 H C 2.123 177.205 175.328 -0.410 0.000 1.067 137 H CA 1.931 57.847 56.048 -0.219 0.000 1.297 137 H CB -0.327 29.362 29.762 -0.122 0.000 1.377 137 H HN 0.181 nan 8.280 nan 0.000 0.492 138 A N -0.615 121.977 122.820 -0.380 0.000 1.940 138 A HA -0.207 4.113 4.320 -0.000 0.000 0.219 138 A C 2.554 180.001 177.584 -0.229 0.000 1.176 138 A CA 1.954 53.670 52.037 -0.535 0.000 0.631 138 A CB -1.060 17.489 19.000 -0.752 0.000 0.814 138 A HN 0.430 nan 8.150 nan 0.000 0.446 139 S N -1.416 114.270 115.700 -0.022 0.000 2.465 139 S HA -0.105 4.365 4.470 -0.000 0.000 0.241 139 S C 1.644 176.034 174.600 -0.349 0.000 1.000 139 S CA 1.466 59.672 58.200 0.009 0.000 0.964 139 S CB -0.361 62.923 63.200 0.140 0.000 0.763 139 S HN 0.464 nan 8.310 nan 0.000 0.512 140 L N 0.450 121.448 121.223 -0.375 0.000 2.262 140 L HA 0.299 4.639 4.340 -0.000 0.000 0.197 140 L C 2.155 178.719 176.870 -0.510 0.000 1.073 140 L CA 1.186 55.780 54.840 -0.410 0.000 0.800 140 L CB -1.000 40.866 42.059 -0.323 0.000 0.987 140 L HN 0.109 nan 8.230 nan 0.000 0.470 141 V N 0.801 120.386 119.914 -0.548 0.000 2.313 141 V HA -0.315 3.805 4.120 -0.000 0.000 0.253 141 V C 2.562 178.287 176.094 -0.614 0.000 1.070 141 V CA 2.034 63.992 62.300 -0.570 0.000 1.057 141 V CB -1.896 29.479 31.823 -0.748 0.000 0.653 141 V HN 0.622 nan 8.190 nan 0.000 0.450 142 G N -0.527 107.778 108.800 -0.825 0.000 2.433 142 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.216 142 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.216 142 G C 1.585 175.753 174.900 -1.220 0.000 1.186 142 G CA 0.959 45.264 45.100 -1.323 0.000 0.779 142 G HN 0.463 nan 8.290 nan 0.000 0.543 143 L N 0.000 120.534 121.223 -1.149 0.000 2.129 143 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 143 L C 2.912 179.566 176.870 -0.359 0.000 1.087 143 L CA 0.636 55.047 54.840 -0.714 0.000 0.757 143 L CB -0.251 41.464 42.059 -0.574 0.000 0.896 143 L HN 0.225 nan 8.230 nan 0.000 0.434 144 L N -1.137 119.885 121.223 -0.334 0.000 2.049 144 L HA -0.194 4.146 4.340 -0.000 0.000 0.203 144 L C 2.459 179.317 176.870 -0.020 0.000 1.074 144 L CA 1.003 55.729 54.840 -0.189 0.000 0.749 144 L CB -0.442 41.491 42.059 -0.210 0.000 0.907 144 L HN 0.218 nan 8.230 nan 0.000 0.439 145 L N 0.089 121.243 121.223 -0.115 0.000 2.079 145 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 145 L C 2.756 179.649 176.870 0.038 0.000 1.081 145 L CA 1.603 56.400 54.840 -0.070 0.000 0.752 145 L CB -0.602 41.324 42.059 -0.222 0.000 0.896 145 L HN 0.397 nan 8.230 nan 0.000 0.433 146 S N -0.578 115.135 115.700 0.021 0.000 2.537 146 S HA -0.111 4.359 4.470 -0.000 0.000 0.240 146 S C 1.782 176.504 174.600 0.203 0.000 0.981 146 S CA 0.679 58.961 58.200 0.137 0.000 0.948 146 S CB -0.531 62.759 63.200 0.149 0.000 0.759 146 S HN 0.402 nan 8.310 nan 0.000 0.531 147 L N -0.649 120.693 121.223 0.199 0.000 2.109 147 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 147 L C 2.477 179.466 176.870 0.199 0.000 1.086 147 L CA 1.444 56.365 54.840 0.136 0.000 0.760 147 L CB -0.651 41.371 42.059 -0.062 0.000 0.910 147 L HN 0.308 nan 8.230 nan 0.000 0.437 148 Y N 1.097 121.485 120.300 0.147 0.000 2.040 148 Y HA -0.405 4.145 4.550 -0.000 0.000 0.275 148 Y C 2.957 178.891 175.900 0.057 0.000 1.171 148 Y CA 2.218 60.334 58.100 0.027 0.000 1.123 148 Y CB -0.215 38.076 38.460 -0.282 0.000 0.963 148 Y HN 0.004 nan 8.280 nan 0.000 0.493 149 R N 0.138 120.783 120.500 0.242 0.000 2.103 149 R HA -0.225 4.115 4.340 -0.000 0.000 0.234 149 R C 2.356 178.688 176.300 0.055 0.000 1.132 149 R CA 2.351 58.549 56.100 0.163 0.000 0.925 149 R CB -0.762 29.637 30.300 0.166 0.000 0.842 149 R HN 0.511 nan 8.270 nan 0.000 0.430 150 L N 0.489 121.745 121.223 0.055 0.000 2.064 150 L HA -0.307 4.033 4.340 -0.000 0.000 0.216 150 L C 2.760 179.635 176.870 0.009 0.000 1.077 150 L CA 1.810 56.661 54.840 0.018 0.000 0.766 150 L CB -0.670 41.382 42.059 -0.012 0.000 0.890 150 L HN 0.397 nan 8.230 nan 0.000 0.435 151 S N -0.040 115.655 115.700 -0.009 0.000 2.359 151 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 151 S C 2.009 176.586 174.600 -0.038 0.000 1.039 151 S CA 1.735 59.927 58.200 -0.013 0.000 1.042 151 S CB -0.097 63.085 63.200 -0.029 0.000 0.915 151 S HN 0.373 nan 8.310 nan 0.000 0.439 152 K N -0.069 120.277 120.400 -0.090 0.000 2.147 152 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 152 K C 0.132 176.753 176.600 0.036 0.000 1.049 152 K CA 0.576 56.837 56.287 -0.042 0.000 0.936 152 K CB -0.322 32.152 32.500 -0.044 0.000 0.722 152 K HN 0.356 nan 8.250 nan 0.000 0.446 153 I N 2.280 122.896 120.570 0.077 0.000 2.574 153 I HA -0.099 4.071 4.170 -0.000 0.000 0.291 153 I C -0.154 176.021 176.117 0.097 0.000 1.131 153 I CA 0.724 62.113 61.300 0.148 0.000 1.352 153 I CB -0.379 37.754 38.000 0.220 0.000 1.431 153 I HN 0.044 nan 8.210 nan 0.000 0.543 154 S N 3.192 118.937 115.700 0.075 0.000 2.556 154 S HA 0.939 5.409 4.470 -0.000 0.000 0.280 154 S C -0.404 174.215 174.600 0.031 0.000 1.141 154 S CA -0.251 57.978 58.200 0.048 0.000 0.883 154 S CB 1.670 64.887 63.200 0.029 0.000 1.103 154 S HN 0.984 nan 8.310 nan 0.000 0.453 155 G N 1.341 110.156 108.800 0.025 0.000 2.564 155 G HA2 0.261 4.221 3.960 -0.000 0.000 0.139 155 G HA3 0.261 4.221 3.960 -0.000 0.000 0.139 155 G C -0.408 174.500 174.900 0.013 0.000 1.147 155 G CA 0.244 45.351 45.100 0.012 0.000 1.031 155 G HN 0.794 nan 8.290 nan 0.000 0.482 156 Q N -0.704 119.101 119.800 0.008 0.000 2.225 156 Q HA 0.144 4.484 4.340 -0.000 0.000 0.357 156 Q C 1.705 177.715 176.000 0.016 0.000 1.007 156 Q CA 0.012 55.821 55.803 0.009 0.000 0.776 156 Q CB -0.107 28.633 28.738 0.004 0.000 2.677 156 Q HN 0.415 nan 8.270 nan 0.000 0.438 157 N N 1.202 119.908 118.700 0.010 0.000 2.659 157 N HA -0.137 4.603 4.740 -0.000 0.000 0.194 157 N C 1.329 176.862 175.510 0.039 0.000 1.140 157 N CA 0.982 54.043 53.050 0.018 0.000 0.936 157 N CB -0.447 38.044 38.487 0.006 0.000 0.970 157 N HN 0.396 nan 8.380 nan 0.000 0.449 158 T N 0.149 114.728 114.554 0.043 0.000 2.802 158 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 158 T C 1.876 176.661 174.700 0.141 0.000 1.062 158 T CA 1.646 63.802 62.100 0.094 0.000 1.133 158 T CB -0.436 68.480 68.868 0.081 0.000 0.852 158 T HN 0.442 nan 8.240 nan 0.000 0.485 159 G N 2.060 110.911 108.800 0.086 0.000 2.764 159 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.219 159 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.219 159 G C 1.577 176.526 174.900 0.082 0.000 1.259 159 G CA 1.290 46.432 45.100 0.071 0.000 0.793 159 G HN 0.574 nan 8.290 nan 0.000 0.633 160 N N 0.011 118.761 118.700 0.084 0.000 2.036 160 N HA -0.207 4.533 4.740 -0.000 0.000 0.195 160 N C 2.015 177.586 175.510 0.102 0.000 1.037 160 N CA 1.820 54.917 53.050 0.079 0.000 0.855 160 N CB -0.754 37.779 38.487 0.076 0.000 1.033 160 N HN 0.526 nan 8.380 nan 0.000 0.423 161 Y N 2.116 122.428 120.300 0.019 0.000 2.139 161 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 161 Y C 2.526 178.442 175.900 0.027 0.000 1.179 161 Y CA 1.935 60.049 58.100 0.024 0.000 1.161 161 Y CB -0.220 38.255 38.460 0.025 0.000 0.970 161 Y HN 0.007 nan 8.280 nan 0.000 0.511 162 K N -0.309 120.085 120.400 -0.009 0.000 1.965 162 K HA -0.208 4.112 4.320 -0.000 0.000 0.214 162 K C 2.297 178.836 176.600 -0.102 0.000 1.046 162 K CA 2.523 58.754 56.287 -0.094 0.000 0.944 162 K CB -0.693 31.821 32.500 0.024 0.000 0.726 162 K HN 0.535 nan 8.250 nan 0.000 0.441 163 T N -0.596 113.939 114.554 -0.033 0.000 2.751 163 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 163 T C 1.453 176.134 174.700 -0.033 0.000 1.045 163 T CA 2.091 64.180 62.100 -0.018 0.000 1.142 163 T CB -0.564 68.308 68.868 0.006 0.000 0.851 163 T HN 0.249 nan 8.240 nan 0.000 0.474 164 N N 1.730 120.389 118.700 -0.069 0.000 2.173 164 N HA 0.158 4.898 4.740 -0.000 0.000 0.184 164 N C 1.964 177.410 175.510 -0.106 0.000 1.025 164 N CA 1.510 54.516 53.050 -0.073 0.000 0.852 164 N CB -0.447 38.005 38.487 -0.059 0.000 0.998 164 N HN 0.717 nan 8.380 nan 0.000 0.427 165 I N -1.474 118.972 120.570 -0.206 0.000 2.493 165 I HA -0.017 4.153 4.170 -0.000 0.000 0.254 165 I C 2.058 178.136 176.117 -0.064 0.000 1.160 165 I CA 0.733 61.932 61.300 -0.167 0.000 1.445 165 I CB -0.584 37.266 38.000 -0.251 0.000 1.086 165 I HN -0.020 nan 8.210 nan 0.000 0.433 166 A N 2.333 125.129 122.820 -0.039 0.000 1.834 166 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 166 A C 1.951 179.560 177.584 0.042 0.000 1.203 166 A CA 2.353 54.419 52.037 0.049 0.000 0.621 166 A CB -1.004 18.017 19.000 0.035 0.000 0.841 166 A HN 0.406 nan 8.150 nan 0.000 0.446 167 D N -0.598 119.818 120.400 0.026 0.000 2.218 167 D HA -0.209 4.431 4.640 -0.000 0.000 0.194 167 D C 2.086 178.389 176.300 0.004 0.000 1.007 167 D CA 1.739 55.761 54.000 0.037 0.000 0.879 167 D CB -0.315 40.507 40.800 0.036 0.000 0.918 167 D HN 0.510 nan 8.370 nan 0.000 0.449 168 R N 0.077 120.562 120.500 -0.026 0.000 2.056 168 R HA 0.017 4.357 4.340 -0.000 0.000 0.227 168 R C 2.645 178.878 176.300 -0.112 0.000 1.149 168 R CA 1.223 57.288 56.100 -0.059 0.000 0.937 168 R CB -0.493 29.771 30.300 -0.060 0.000 0.835 168 R HN 0.331 nan 8.270 nan 0.000 0.430 169 I N -0.936 119.577 120.570 -0.095 0.000 2.530 169 I HA -0.170 4.000 4.170 -0.000 0.000 0.257 169 I C 1.927 177.941 176.117 -0.172 0.000 1.179 169 I CA 1.529 62.740 61.300 -0.148 0.000 1.440 169 I CB -0.366 37.645 38.000 0.018 0.000 1.087 169 I HN 0.227 nan 8.210 nan 0.000 0.440 170 E N 1.481 121.612 120.200 -0.115 0.000 2.015 170 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 170 E C 2.336 178.804 176.600 -0.221 0.000 0.991 170 E CA 1.451 57.757 56.400 -0.157 0.000 0.802 170 E CB -0.062 29.563 29.700 -0.124 0.000 0.759 170 E HN 0.608 nan 8.360 nan 0.000 0.447 171 Q N 0.342 120.031 119.800 -0.186 0.000 2.135 171 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 171 Q C 2.399 178.290 176.000 -0.181 0.000 0.981 171 Q CA 1.653 57.372 55.803 -0.140 0.000 0.856 171 Q CB -0.398 28.322 28.738 -0.030 0.000 0.902 171 Q HN 0.572 nan 8.270 nan 0.000 0.425 172 I N -3.172 117.196 120.570 -0.335 0.000 3.291 172 I HA -0.020 4.150 4.170 -0.000 0.000 0.279 172 I C 0.262 175.964 176.117 -0.692 0.000 1.294 172 I CA 0.755 61.770 61.300 -0.475 0.000 1.428 172 I CB 0.016 37.661 38.000 -0.592 0.000 1.070 172 I HN -0.040 nan 8.210 nan 0.000 0.478 173 F N 2.908 122.634 119.950 -0.375 0.000 2.848 173 F HA 0.298 4.825 4.527 -0.000 0.000 0.321 173 F C 0.514 176.197 175.800 -0.195 0.000 1.281 173 F CA -0.391 57.302 58.000 -0.512 0.000 1.209 173 F CB 0.254 38.895 39.000 -0.598 0.000 1.152 173 F HN 0.280 nan 8.300 nan 0.000 0.521 174 E N -2.201 118.045 120.200 0.077 0.000 2.772 174 E HA 0.052 4.402 4.350 -0.000 0.000 0.123 174 E C 0.150 176.813 176.600 0.104 0.000 0.834 174 E CA 0.191 56.638 56.400 0.079 0.000 1.437 174 E CB -0.026 29.664 29.700 -0.016 0.000 0.941 174 E HN 0.174 nan 8.360 nan 0.000 0.416 175 T N -1.627 113.020 114.554 0.156 0.000 3.680 175 T HA 0.424 4.774 4.350 -0.000 0.000 0.299 175 T C 0.872 175.664 174.700 0.152 0.000 0.922 175 T CA 0.833 63.008 62.100 0.125 0.000 1.100 175 T CB -0.194 68.722 68.868 0.079 0.000 1.149 175 T HN 0.377 nan 8.240 nan 0.000 0.507 176 A N 2.179 125.135 122.820 0.228 0.000 2.227 176 A HA 0.463 4.783 4.320 -0.000 0.000 0.279 176 A C -1.188 176.490 177.584 0.156 0.000 1.367 176 A CA 0.033 52.200 52.037 0.216 0.000 0.824 176 A CB -0.863 18.349 19.000 0.354 0.000 1.214 176 A HN 0.368 nan 8.150 nan 0.000 0.514 177 P HA -0.150 nan 4.420 nan 0.000 0.221 177 P C 0.020 177.315 177.300 -0.009 0.000 1.140 177 P CA 1.074 64.159 63.100 -0.025 0.000 0.797 177 P CB -0.330 31.293 31.700 -0.129 0.000 0.756 178 F N -1.103 118.975 119.950 0.212 0.000 2.444 178 F HA 0.159 4.686 4.527 -0.000 0.000 0.331 178 F C 1.142 176.990 175.800 0.080 0.000 1.167 178 F CA -0.356 57.727 58.000 0.138 0.000 1.262 178 F CB 0.278 39.379 39.000 0.167 0.000 1.196 178 F HN -0.413 nan 8.300 nan 0.000 0.583 179 V N 1.601 121.665 119.914 0.251 0.000 2.487 179 V HA 0.216 4.336 4.120 -0.000 0.000 0.298 179 V C -0.217 175.933 176.094 0.094 0.000 1.028 179 V CA -1.532 60.847 62.300 0.133 0.000 0.860 179 V CB 1.597 33.469 31.823 0.082 0.000 0.991 179 V HN 0.615 nan 8.190 nan 0.000 0.427 180 K N 4.540 124.981 120.400 0.069 0.000 2.402 180 K HA 0.138 4.458 4.320 -0.000 0.000 0.279 180 K C 0.800 177.405 176.600 0.008 0.000 1.082 180 K CA 0.282 56.587 56.287 0.030 0.000 1.080 180 K CB 0.207 32.730 32.500 0.038 0.000 0.899 180 K HN 0.810 nan 8.250 nan 0.000 0.469 181 I N 1.926 122.482 120.570 -0.023 0.000 4.187 181 I HA 0.110 4.280 4.170 -0.000 0.000 0.326 181 I C 0.037 176.122 176.117 -0.052 0.000 1.302 181 I CA -0.576 60.701 61.300 -0.038 0.000 1.196 181 I CB 0.553 38.519 38.000 -0.058 0.000 1.095 181 I HN 0.261 nan 8.210 nan 0.000 0.411 182 V N -1.671 118.206 119.914 -0.061 0.000 3.156 182 V HA 0.569 4.689 4.120 -0.000 0.000 0.311 182 V C -0.823 175.242 176.094 -0.048 0.000 1.208 182 V CA -0.813 61.449 62.300 -0.064 0.000 1.063 182 V CB 1.820 33.597 31.823 -0.076 0.000 1.098 182 V HN 0.141 nan 8.190 nan 0.000 0.452 183 E N 1.016 121.180 120.200 -0.060 0.000 2.115 183 E HA 0.335 4.685 4.350 -0.000 0.000 0.282 183 E C 0.412 177.065 176.600 0.089 0.000 0.987 183 E CA -0.458 55.927 56.400 -0.026 0.000 0.797 183 E CB 0.603 30.155 29.700 -0.247 0.000 1.086 183 E HN 0.783 nan 8.360 nan 0.000 0.397 184 H N 2.929 122.072 119.070 0.122 0.000 2.710 184 H HA -0.250 4.306 4.556 -0.000 0.000 0.252 184 H C 0.319 175.775 175.328 0.212 0.000 1.043 184 H CA 2.261 58.397 56.048 0.146 0.000 1.324 184 H CB -0.155 29.690 29.762 0.138 0.000 1.780 184 H HN 0.656 nan 8.280 nan 0.000 0.894 190 T N 0.993 115.578 114.554 0.052 0.000 2.802 190 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 190 T C 1.505 176.227 174.700 0.037 0.000 1.062 190 T CA 2.029 64.132 62.100 0.005 0.000 1.133 190 T CB -0.315 68.525 68.868 -0.047 0.000 0.852 190 T HN 0.674 nan 8.240 nan 0.000 0.485 191 H N -0.531 118.515 119.070 -0.039 0.000 2.370 191 H HA 0.085 4.641 4.556 -0.000 0.000 0.304 191 H C 2.414 177.724 175.328 -0.030 0.000 1.055 191 H CA 1.454 57.470 56.048 -0.052 0.000 1.373 191 H CB 0.046 29.772 29.762 -0.060 0.000 1.423 191 H HN 0.179 nan 8.280 nan 0.000 0.533 192 K N 0.659 120.995 120.400 -0.107 0.000 2.211 192 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 192 K C 1.937 178.478 176.600 -0.099 0.000 1.047 192 K CA 0.991 57.200 56.287 -0.129 0.000 0.935 192 K CB -0.260 32.230 32.500 -0.018 0.000 0.728 192 K HN 0.203 nan 8.250 nan 0.000 0.452 193 M N 0.261 119.828 119.600 -0.055 0.000 2.629 193 M HA -0.091 4.389 4.480 -0.000 0.000 0.257 193 M C 0.380 176.657 176.300 -0.038 0.000 1.071 193 M CA 0.579 55.861 55.300 -0.030 0.000 1.077 193 M CB -1.124 31.470 32.600 -0.010 0.000 1.423 193 M HN 0.081 nan 8.290 nan 0.000 0.508 194 C N 1.375 120.627 119.300 -0.080 0.000 3.305 194 C HA 0.348 4.808 4.460 -0.000 0.000 0.566 194 C C 1.700 176.684 174.990 -0.009 0.000 1.178 194 C CA -0.610 58.385 59.018 -0.039 0.000 1.317 194 C CB -2.177 25.515 27.740 -0.081 0.000 1.634 194 C HN 0.464 nan 8.230 nan 0.000 0.643 195 A N 1.211 124.028 122.820 -0.005 0.000 2.324 195 A HA 0.111 4.431 4.320 -0.000 0.000 0.240 195 A C 0.578 178.178 177.584 0.026 0.000 1.347 195 A CA 0.496 52.537 52.037 0.007 0.000 1.036 195 A CB -0.507 18.492 19.000 -0.002 0.000 0.917 195 A HN 0.671 nan 8.150 nan 0.000 0.519 196 N N -0.038 118.701 118.700 0.065 0.000 2.696 196 N HA 0.265 5.005 4.740 -0.000 0.000 0.308 196 N C -1.348 174.265 175.510 0.172 0.000 1.915 196 N CA -0.118 52.970 53.050 0.064 0.000 0.906 196 N CB 0.290 38.807 38.487 0.049 0.000 1.284 196 N HN 0.622 nan 8.380 nan 0.000 0.488 197 W N -0.473 120.786 121.300 -0.067 0.000 2.989 197 W HA 0.525 5.185 4.660 0.000 0.000 0.344 197 W C -0.868 175.625 176.519 -0.044 0.000 1.233 197 W CA -0.266 57.039 57.345 -0.066 0.000 1.187 197 W CB 1.733 31.141 29.460 -0.087 0.000 1.443 197 W HN -0.131 nan 8.180 nan 0.000 0.573 198 S N -0.268 115.603 115.700 0.285 0.000 2.757 198 S HA 0.484 4.954 4.470 -0.000 0.000 0.285 198 S C -1.078 173.730 174.600 0.347 0.000 1.196 198 S CA -0.594 57.732 58.200 0.210 0.000 0.856 198 S CB 1.792 65.004 63.200 0.020 0.000 1.212 198 S HN 0.189 nan 8.310 nan 0.000 0.516 199 T N 2.533 117.191 114.554 0.173 0.000 2.767 199 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 199 T C -0.373 174.454 174.700 0.212 0.000 0.963 199 T CA -0.289 61.932 62.100 0.202 0.000 1.019 199 T CB -0.408 68.459 68.868 -0.003 0.000 0.923 199 T HN 0.513 nan 8.240 nan 0.000 0.468 200 I N 1.018 121.783 120.570 0.325 0.000 2.644 200 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 200 I C -2.394 173.898 176.117 0.291 0.000 1.180 200 I CA -2.803 58.646 61.300 0.248 0.000 1.040 200 I CB 2.127 40.246 38.000 0.199 0.000 1.255 200 I HN 0.244 nan 8.210 nan 0.000 0.422 201 P HA -0.306 nan 4.420 nan 0.000 0.218 201 P C 0.971 178.419 177.300 0.247 0.000 1.018 201 P CA 1.981 65.198 63.100 0.196 0.000 1.016 201 P CB -0.182 31.598 31.700 0.133 0.000 0.748 202 N N -1.731 117.097 118.700 0.213 0.000 2.149 202 N HA -0.160 4.580 4.740 -0.000 0.000 0.188 202 N C 1.605 177.308 175.510 0.322 0.000 1.019 202 N CA 0.934 54.101 53.050 0.194 0.000 0.857 202 N CB -1.179 37.370 38.487 0.103 0.000 0.997 202 N HN 0.195 nan 8.380 nan 0.000 0.426 203 F N 2.271 122.342 119.950 0.201 0.000 2.102 203 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 203 F C 2.493 178.425 175.800 0.220 0.000 1.105 203 F CA 1.200 59.329 58.000 0.214 0.000 1.239 203 F CB -0.438 38.722 39.000 0.266 0.000 0.991 203 F HN -0.090 nan 8.300 nan 0.000 0.474 204 R N -0.515 120.077 120.500 0.153 0.000 2.080 204 R HA -0.248 4.092 4.340 -0.000 0.000 0.236 204 R C 2.537 178.791 176.300 -0.076 0.000 1.137 204 R CA 2.034 58.098 56.100 -0.060 0.000 0.943 204 R CB -1.108 29.311 30.300 0.198 0.000 0.846 204 R HN 0.395 nan 8.270 nan 0.000 0.431 205 F N 1.229 121.156 119.950 -0.037 0.000 2.087 205 F HA -0.295 4.232 4.527 -0.000 0.000 0.299 205 F C 1.767 177.551 175.800 -0.026 0.000 1.100 205 F CA 1.670 59.658 58.000 -0.020 0.000 1.226 205 F CB -0.099 38.920 39.000 0.033 0.000 0.983 205 F HN 0.040 nan 8.300 nan 0.000 0.479 206 L N -0.080 121.403 121.223 0.434 0.000 1.988 206 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 206 L C 2.946 179.902 176.870 0.143 0.000 1.071 206 L CA 1.097 56.154 54.840 0.361 0.000 0.744 206 L CB -1.455 40.810 42.059 0.343 0.000 0.893 206 L HN 0.239 nan 8.230 nan 0.000 0.433 207 A N 0.692 123.437 122.820 -0.126 0.000 1.915 207 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 207 A C 2.344 179.804 177.584 -0.207 0.000 1.198 207 A CA 2.335 54.199 52.037 -0.289 0.000 0.647 207 A CB -1.552 17.007 19.000 -0.734 0.000 0.825 207 A HN 0.510 nan 8.150 nan 0.000 0.456 208 G N -1.642 106.991 108.800 -0.278 0.000 2.511 208 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 208 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 208 G C 1.720 176.425 174.900 -0.325 0.000 1.218 208 G CA 2.170 47.093 45.100 -0.295 0.000 0.788 208 G HN 0.596 nan 8.290 nan 0.000 0.560 209 T N -0.586 113.812 114.554 -0.261 0.000 2.653 209 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 209 T C 2.115 176.698 174.700 -0.195 0.000 1.035 209 T CA 2.029 63.995 62.100 -0.223 0.000 1.154 209 T CB -0.423 68.377 68.868 -0.114 0.000 0.862 209 T HN 0.340 nan 8.240 nan 0.000 0.441 210 Y N 1.040 121.249 120.300 -0.152 0.000 2.165 210 Y HA -0.086 4.464 4.550 -0.000 0.000 0.286 210 Y C 2.564 178.435 175.900 -0.048 0.000 1.155 210 Y CA 1.914 59.942 58.100 -0.120 0.000 1.164 210 Y CB -0.513 37.952 38.460 0.008 0.000 0.978 210 Y HN 0.354 nan 8.280 nan 0.000 0.513 211 D N -0.453 119.996 120.400 0.082 0.000 2.084 211 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 211 D C 2.329 178.612 176.300 -0.028 0.000 0.985 211 D CA 1.297 55.356 54.000 0.099 0.000 0.826 211 D CB -0.299 40.542 40.800 0.068 0.000 0.978 211 D HN 0.244 nan 8.370 nan 0.000 0.456 212 M N -0.724 118.611 119.600 -0.441 0.000 2.106 212 M HA -0.198 4.282 4.480 -0.000 0.000 0.259 212 M C 1.932 178.197 176.300 -0.058 0.000 1.068 212 M CA 1.335 56.444 55.300 -0.318 0.000 1.100 212 M CB -0.275 32.063 32.600 -0.438 0.000 1.351 212 M HN 0.154 nan 8.290 nan 0.000 0.404 213 F N 0.536 120.328 119.950 -0.263 0.000 2.026 213 F HA -0.264 4.263 4.527 -0.000 0.000 0.296 213 F C 1.613 177.310 175.800 -0.173 0.000 1.133 213 F CA 2.060 59.874 58.000 -0.310 0.000 1.188 213 F CB -0.791 37.846 39.000 -0.604 0.000 0.968 213 F HN 0.071 nan 8.300 nan 0.000 0.476 214 F N -0.422 119.675 119.950 0.245 0.000 2.408 214 F HA -0.172 4.356 4.527 -0.000 0.000 0.300 214 F C 2.784 178.609 175.800 0.040 0.000 1.090 214 F CA 0.814 58.892 58.000 0.131 0.000 1.427 214 F CB -0.739 38.411 39.000 0.249 0.000 1.070 214 F HN 0.086 nan 8.300 nan 0.000 0.549 215 S N 0.270 116.107 115.700 0.229 0.000 2.356 215 S HA -0.231 4.239 4.470 -0.000 0.000 0.223 215 S C 2.201 176.929 174.600 0.213 0.000 1.032 215 S CA 1.700 60.049 58.200 0.248 0.000 1.005 215 S CB -0.074 63.310 63.200 0.307 0.000 0.867 215 S HN 0.321 nan 8.310 nan 0.000 0.449 216 R N 0.274 120.761 120.500 -0.023 0.000 2.103 216 R HA 0.339 4.679 4.340 -0.000 0.000 0.212 216 R C 0.155 176.296 176.300 -0.265 0.000 1.107 216 R CA 0.456 56.351 56.100 -0.342 0.000 1.025 216 R CB -0.972 29.003 30.300 -0.542 0.000 0.929 216 R HN 0.331 nan 8.270 nan 0.000 0.456 217 I N 2.318 122.687 120.570 -0.337 0.000 2.754 217 I HA 0.046 4.216 4.170 -0.000 0.000 0.285 217 I C 0.688 176.717 176.117 -0.146 0.000 1.166 217 I CA 0.141 61.230 61.300 -0.352 0.000 1.417 217 I CB 0.550 38.017 38.000 -0.888 0.000 1.382 217 I HN 0.295 nan 8.210 nan 0.000 0.588 218 E N 3.834 123.990 120.200 -0.073 0.000 2.418 218 E HA -0.143 4.207 4.350 -0.000 0.000 0.261 218 E C 0.233 176.894 176.600 0.102 0.000 1.070 218 E CA -0.328 56.084 56.400 0.020 0.000 0.931 218 E CB 0.362 30.071 29.700 0.014 0.000 0.954 218 E HN 0.455 nan 8.360 nan 0.000 0.439 219 H N 4.981 124.068 119.070 0.028 0.000 5.096 219 H HA -0.102 4.454 4.556 0.000 0.000 0.161 219 H C 0.828 176.140 175.328 -0.027 0.000 0.953 219 H CA 0.027 56.090 56.048 0.024 0.000 1.391 219 H CB -0.461 29.300 29.762 -0.002 0.000 1.595 219 H HN 0.444 nan 8.280 nan 0.000 0.935 220 L N 3.242 124.542 121.223 0.129 0.000 1.938 220 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 220 L C 0.884 177.638 176.870 -0.193 0.000 1.085 220 L CA 1.842 56.685 54.840 0.005 0.000 0.760 220 L CB -0.427 41.747 42.059 0.192 0.000 0.888 220 L HN 0.440 nan 8.230 nan 0.000 0.433 221 Y N -1.091 119.224 120.300 0.024 0.000 2.707 221 Y HA 0.144 4.694 4.550 -0.000 0.000 0.249 221 Y C 2.108 177.739 175.900 -0.447 0.000 1.166 221 Y CA 0.249 58.282 58.100 -0.113 0.000 1.184 221 Y CB -0.015 38.475 38.460 0.050 0.000 1.240 221 Y HN 0.315 nan 8.280 nan 0.000 0.547 222 S N 0.250 115.428 115.700 -0.870 0.000 2.448 222 S HA -0.382 4.088 4.470 -0.000 0.000 0.247 222 S C 2.177 176.373 174.600 -0.674 0.000 1.033 222 S CA 1.179 58.543 58.200 -1.393 0.000 1.003 222 S CB -0.568 62.244 63.200 -0.648 0.000 0.786 222 S HN 0.465 nan 8.310 nan 0.000 0.495 223 A N 1.324 123.923 122.820 -0.367 0.000 2.266 223 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 223 A C 1.966 179.549 177.584 -0.001 0.000 1.178 223 A CA 1.464 53.492 52.037 -0.015 0.000 0.678 223 A CB -0.968 18.243 19.000 0.351 0.000 0.789 223 A HN 0.694 nan 8.150 nan 0.000 0.486 224 I N -1.260 119.360 120.570 0.082 0.000 2.252 224 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 224 I C 2.489 178.739 176.117 0.222 0.000 1.102 224 I CA 1.075 62.555 61.300 0.300 0.000 1.385 224 I CB -0.328 37.828 38.000 0.259 0.000 1.064 224 I HN 0.307 nan 8.210 nan 0.000 0.414 225 R N 0.396 120.981 120.500 0.141 0.000 2.228 225 R HA -0.216 4.124 4.340 -0.000 0.000 0.259 225 R C 2.106 178.486 176.300 0.133 0.000 1.183 225 R CA 1.585 57.796 56.100 0.184 0.000 1.002 225 R CB -0.837 29.571 30.300 0.180 0.000 0.879 225 R HN 0.299 nan 8.270 nan 0.000 0.467 226 V N -0.481 119.481 119.914 0.080 0.000 2.353 226 V HA -0.322 3.798 4.120 -0.000 0.000 0.260 226 V C 2.211 178.364 176.094 0.099 0.000 1.091 226 V CA 2.220 64.546 62.300 0.044 0.000 1.088 226 V CB -1.061 30.732 31.823 -0.050 0.000 0.672 226 V HN 0.614 nan 8.190 nan 0.000 0.455 227 G N -0.505 108.381 108.800 0.144 0.000 2.510 227 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.212 227 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.212 227 G C 1.621 176.593 174.900 0.121 0.000 1.151 227 G CA 0.953 46.136 45.100 0.139 0.000 0.817 227 G HN 0.592 nan 8.290 nan 0.000 0.534 228 T N -1.271 113.345 114.554 0.104 0.000 3.088 228 T HA 0.037 4.387 4.350 -0.000 0.000 0.259 228 T C 2.201 176.957 174.700 0.093 0.000 1.122 228 T CA 0.905 63.038 62.100 0.055 0.000 1.095 228 T CB 0.247 69.178 68.868 0.104 0.000 0.930 228 T HN 0.028 nan 8.240 nan 0.000 0.508 229 V N 2.865 122.857 119.914 0.130 0.000 2.324 229 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 229 V C 2.658 178.827 176.094 0.124 0.000 1.060 229 V CA 2.345 64.728 62.300 0.138 0.000 1.042 229 V CB -0.712 31.186 31.823 0.126 0.000 0.650 229 V HN 0.641 nan 8.190 nan 0.000 0.450 230 V N -0.249 119.745 119.914 0.133 0.000 3.330 230 V HA -0.089 4.031 4.120 -0.000 0.000 0.273 230 V C 2.059 178.223 176.094 0.118 0.000 1.179 230 V CA 1.878 64.268 62.300 0.150 0.000 1.174 230 V CB -1.988 29.960 31.823 0.209 0.000 0.794 230 V HN 0.788 nan 8.190 nan 0.000 0.527 231 T N -2.741 111.845 114.554 0.053 0.000 3.169 231 T HA 0.524 4.874 4.350 -0.000 0.000 0.250 231 T C 1.389 176.079 174.700 -0.016 0.000 1.111 231 T CA 0.493 62.589 62.100 -0.007 0.000 1.010 231 T CB 0.076 68.896 68.868 -0.081 0.000 0.984 231 T HN 0.848 nan 8.240 nan 0.000 0.537 232 A N 1.883 124.673 122.820 -0.051 0.000 3.286 232 A HA 0.004 4.324 4.320 -0.000 0.000 0.228 232 A C 0.875 178.230 177.584 -0.382 0.000 0.638 232 A CA 0.873 52.756 52.037 -0.257 0.000 1.328 232 A CB -1.184 17.805 19.000 -0.018 0.000 0.823 232 A HN 0.569 nan 8.150 nan 0.000 0.491 233 Y N 1.085 121.305 120.300 -0.133 0.000 2.871 233 Y HA 0.221 4.771 4.550 -0.000 0.000 0.378 233 Y C 0.762 176.612 175.900 -0.084 0.000 1.069 233 Y CA 0.285 58.315 58.100 -0.117 0.000 1.662 233 Y CB -0.829 37.620 38.460 -0.018 0.000 1.561 233 Y HN 0.525 nan 8.280 nan 0.000 0.483 234 E N 1.487 121.673 120.200 -0.024 0.000 2.694 234 E HA -0.159 4.191 4.350 -0.000 0.000 0.250 234 E C -0.275 176.302 176.600 -0.039 0.000 0.963 234 E CA 0.470 56.866 56.400 -0.008 0.000 0.949 234 E CB 0.123 29.804 29.700 -0.031 0.000 0.911 234 E HN 0.503 nan 8.360 nan 0.000 0.500 235 D N 2.133 122.555 120.400 0.037 0.000 3.051 235 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 235 D C -0.757 175.627 176.300 0.141 0.000 1.129 235 D CA 0.856 54.889 54.000 0.055 0.000 0.868 235 D CB -1.697 39.099 40.800 -0.008 0.000 1.100 235 D HN 0.403 nan 8.370 nan 0.000 0.429 236 C N 0.233 119.639 119.300 0.176 0.000 3.245 236 C HA 0.235 4.695 4.460 -0.000 0.000 0.254 236 C C 2.080 177.204 174.990 0.224 0.000 1.931 236 C CA 0.106 59.280 59.018 0.260 0.000 1.726 236 C CB -0.703 27.191 27.740 0.255 0.000 3.348 236 C HN 0.493 nan 8.230 nan 0.000 0.458 237 S N 0.732 116.553 115.700 0.201 0.000 2.442 237 S HA -0.065 4.405 4.470 -0.000 0.000 0.236 237 S C 1.890 176.693 174.600 0.339 0.000 1.007 237 S CA 1.575 59.920 58.200 0.242 0.000 0.965 237 S CB -0.382 62.967 63.200 0.248 0.000 0.773 237 S HN 0.652 nan 8.310 nan 0.000 0.504 238 G N 2.339 111.321 108.800 0.304 0.000 2.480 238 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 238 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 238 G C 1.322 176.398 174.900 0.295 0.000 1.200 238 G CA 1.041 46.359 45.100 0.364 0.000 0.782 238 G HN 0.489 nan 8.290 nan 0.000 0.554 239 L N 1.052 122.416 121.223 0.234 0.000 2.042 239 L HA -0.054 4.286 4.340 -0.000 0.000 0.210 239 L C 2.926 179.887 176.870 0.153 0.000 1.076 239 L CA 1.633 56.568 54.840 0.159 0.000 0.749 239 L CB -0.593 41.523 42.059 0.096 0.000 0.893 239 L HN 0.105 nan 8.230 nan 0.000 0.432 240 V N -1.067 118.914 119.914 0.111 0.000 2.407 240 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 240 V C 2.529 178.679 176.094 0.094 0.000 1.055 240 V CA 1.743 64.063 62.300 0.033 0.000 1.049 240 V CB -1.034 30.800 31.823 0.019 0.000 0.662 240 V HN 0.490 nan 8.190 nan 0.000 0.455 241 S N -0.140 115.657 115.700 0.162 0.000 2.368 241 S HA -0.132 4.338 4.470 -0.000 0.000 0.224 241 S C 1.744 176.383 174.600 0.065 0.000 1.029 241 S CA 1.706 59.946 58.200 0.067 0.000 0.988 241 S CB -0.420 62.759 63.200 -0.034 0.000 0.838 241 S HN 0.639 nan 8.310 nan 0.000 0.462 242 F N 2.235 122.213 119.950 0.046 0.000 2.084 242 F HA -0.120 4.407 4.527 -0.000 0.000 0.296 242 F C 2.760 178.650 175.800 0.150 0.000 1.111 242 F CA 1.819 59.898 58.000 0.132 0.000 1.224 242 F CB -0.957 38.151 39.000 0.181 0.000 0.991 242 F HN 0.179 nan 8.300 nan 0.000 0.471 243 T N -0.591 114.137 114.554 0.289 0.000 2.822 243 T HA -0.137 4.213 4.350 -0.000 0.000 0.270 243 T C 2.015 176.682 174.700 -0.055 0.000 1.064 243 T CA 1.759 63.929 62.100 0.117 0.000 1.131 243 T CB -1.062 67.866 68.868 0.100 0.000 0.858 243 T HN 0.444 nan 8.240 nan 0.000 0.483 244 G N -0.215 108.559 108.800 -0.043 0.000 2.404 244 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.213 244 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.213 244 G C 1.227 176.051 174.900 -0.127 0.000 1.189 244 G CA 0.561 45.618 45.100 -0.070 0.000 0.796 244 G HN 0.524 nan 8.290 nan 0.000 0.532 245 F N 2.914 122.688 119.950 -0.293 0.000 2.045 245 F HA -0.301 4.226 4.527 -0.000 0.000 0.297 245 F C 2.512 178.066 175.800 -0.410 0.000 1.114 245 F CA 2.385 60.166 58.000 -0.365 0.000 1.207 245 F CB -0.433 38.324 39.000 -0.404 0.000 0.964 245 F HN 0.255 nan 8.300 nan 0.000 0.486 246 I N -0.926 119.231 120.570 -0.688 0.000 2.264 246 I HA -0.250 3.920 4.170 -0.000 0.000 0.248 246 I C 2.372 178.182 176.117 -0.510 0.000 1.111 246 I CA 2.193 63.053 61.300 -0.734 0.000 1.382 246 I CB -0.830 36.829 38.000 -0.568 0.000 1.060 246 I HN 0.323 nan 8.210 nan 0.000 0.418 247 K N 0.966 121.152 120.400 -0.356 0.000 1.995 247 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 247 K C 1.717 178.172 176.600 -0.241 0.000 1.041 247 K CA 0.511 56.656 56.287 -0.237 0.000 0.942 247 K CB -0.146 32.261 32.500 -0.155 0.000 0.731 247 K HN 0.480 nan 8.250 nan 0.000 0.439 248 Q N 0.774 120.435 119.800 -0.232 0.000 2.677 248 Q HA -0.019 4.321 4.340 -0.000 0.000 0.187 248 Q C 0.952 176.784 176.000 -0.280 0.000 1.146 248 Q CA 0.734 56.421 55.803 -0.194 0.000 1.224 248 Q CB 0.253 28.910 28.738 -0.136 0.000 1.268 248 Q HN 0.358 nan 8.270 nan 0.000 0.674 249 I N -0.484 119.962 120.570 -0.208 0.000 4.903 249 I HA -0.531 3.639 4.170 -0.000 0.000 0.038 249 I C 0.478 176.403 176.117 -0.320 0.000 0.635 249 I CA 1.908 63.069 61.300 -0.231 0.000 0.230 249 I CB -1.366 36.488 38.000 -0.244 0.000 0.331 249 I HN 0.870 nan 8.210 nan 0.000 0.150 250 N N 3.208 121.556 118.700 -0.588 0.000 2.525 250 N HA 0.280 5.020 4.740 -0.000 0.000 0.271 250 N C -0.431 174.775 175.510 -0.506 0.000 1.194 250 N CA -0.333 52.320 53.050 -0.661 0.000 0.964 250 N CB 1.204 38.821 38.487 -1.450 0.000 1.126 250 N HN 0.516 nan 8.380 nan 0.000 0.452 251 L N 0.946 121.972 121.223 -0.329 0.000 2.783 251 L HA 0.287 4.627 4.340 -0.000 0.000 0.235 251 L C -0.444 176.284 176.870 -0.236 0.000 1.260 251 L CA -0.161 54.524 54.840 -0.257 0.000 1.184 251 L CB -0.624 41.338 42.059 -0.163 0.000 1.472 251 L HN 0.542 nan 8.230 nan 0.000 0.426 252 T N 0.609 114.964 114.554 -0.332 0.000 2.862 252 T HA 0.675 5.025 4.350 -0.000 0.000 0.276 252 T C 0.127 174.707 174.700 -0.199 0.000 0.974 252 T CA -0.163 61.799 62.100 -0.229 0.000 0.966 252 T CB 1.592 70.307 68.868 -0.255 0.000 1.072 252 T HN 0.412 nan 8.240 nan 0.000 0.538 253 A N 1.763 124.511 122.820 -0.120 0.000 2.842 253 A HA 0.531 4.851 4.320 -0.000 0.000 0.339 253 A C 1.069 178.613 177.584 -0.066 0.000 1.177 253 A CA -0.655 51.325 52.037 -0.096 0.000 0.797 253 A CB -0.477 18.484 19.000 -0.065 0.000 1.094 253 A HN 0.934 nan 8.150 nan 0.000 0.474 254 R N 0.502 120.963 120.500 -0.064 0.000 4.015 254 R HA -0.309 4.031 4.340 -0.000 0.000 0.390 254 R C 0.811 177.101 176.300 -0.017 0.000 1.153 254 R CA 2.213 58.336 56.100 0.038 0.000 1.451 254 R CB -1.403 28.927 30.300 0.051 0.000 2.004 254 R HN 0.551 nan 8.270 nan 0.000 0.568 255 E N 1.738 121.916 120.200 -0.037 0.000 2.347 255 E HA -0.017 4.333 4.350 -0.000 0.000 0.196 255 E C 1.796 178.409 176.600 0.022 0.000 1.008 255 E CA 1.078 57.462 56.400 -0.027 0.000 0.852 255 E CB -0.093 29.602 29.700 -0.008 0.000 0.783 255 E HN 0.603 nan 8.360 nan 0.000 0.505 256 A N 1.677 124.511 122.820 0.023 0.000 2.042 256 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 256 A C 2.219 179.828 177.584 0.041 0.000 1.167 256 A CA 1.312 53.405 52.037 0.092 0.000 0.649 256 A CB -0.812 18.165 19.000 -0.038 0.000 0.809 256 A HN 0.399 nan 8.150 nan 0.000 0.457 257 I N -0.902 119.520 120.570 -0.247 0.000 2.502 257 I HA -0.275 3.895 4.170 -0.000 0.000 0.258 257 I C 1.942 177.871 176.117 -0.312 0.000 1.172 257 I CA 0.729 61.616 61.300 -0.689 0.000 1.430 257 I CB -0.430 37.285 38.000 -0.476 0.000 1.086 257 I HN 0.235 nan 8.210 nan 0.000 0.440 258 L N -0.318 120.872 121.223 -0.055 0.000 2.261 258 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 258 L C 1.942 178.764 176.870 -0.080 0.000 1.114 258 L CA 1.874 56.697 54.840 -0.029 0.000 0.777 258 L CB -0.935 41.094 42.059 -0.050 0.000 0.910 258 L HN 0.246 nan 8.230 nan 0.000 0.440 259 Y N -2.908 117.319 120.300 -0.121 0.000 2.511 259 Y HA 0.082 4.632 4.550 -0.000 0.000 0.279 259 Y C 0.713 176.163 175.900 -0.751 0.000 1.157 259 Y CA -0.648 57.143 58.100 -0.515 0.000 1.300 259 Y CB -0.235 38.178 38.460 -0.077 0.000 1.052 259 Y HN -0.086 nan 8.280 nan 0.000 0.529 260 F N 1.044 120.690 119.950 -0.507 0.000 2.679 260 F HA 0.113 4.640 4.527 -0.000 0.000 0.351 260 F C -0.216 175.479 175.800 -0.175 0.000 1.279 260 F CA -1.250 56.353 58.000 -0.661 0.000 1.227 260 F CB -1.679 36.820 39.000 -0.835 0.000 1.623 260 F HN -0.046 nan 8.300 nan 0.000 0.666 261 F N 2.210 122.367 119.950 0.345 0.000 2.659 261 F HA 0.180 4.707 4.527 -0.000 0.000 0.360 261 F C 0.852 176.927 175.800 0.458 0.000 1.218 261 F CA -0.063 58.154 58.000 0.363 0.000 1.317 261 F CB -0.384 38.822 39.000 0.342 0.000 1.697 261 F HN 0.308 nan 8.300 nan 0.000 0.637 262 H N 1.000 120.456 119.070 0.643 0.000 3.085 262 H HA 0.113 4.669 4.556 -0.000 0.000 0.356 262 H C 0.333 175.805 175.328 0.240 0.000 1.178 262 H CA -1.024 55.240 56.048 0.361 0.000 1.214 262 H CB 1.878 31.723 29.762 0.138 0.000 1.881 262 H HN 0.268 nan 8.280 nan 0.000 0.538 263 K N 2.226 122.822 120.400 0.327 0.000 2.211 263 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 263 K C 0.769 177.470 176.600 0.169 0.000 1.047 263 K CA 1.252 57.678 56.287 0.232 0.000 0.935 263 K CB 0.255 32.845 32.500 0.150 0.000 0.728 263 K HN 0.383 nan 8.250 nan 0.000 0.452 264 N N 0.322 119.050 118.700 0.046 0.000 2.223 264 N HA -0.136 4.604 4.740 -0.000 0.000 0.185 264 N C 1.366 176.749 175.510 -0.213 0.000 1.016 264 N CA 1.099 53.950 53.050 -0.333 0.000 0.863 264 N CB -0.309 37.516 38.487 -1.103 0.000 0.983 264 N HN 0.181 nan 8.380 nan 0.000 0.429 265 F N 1.939 121.955 119.950 0.110 0.000 2.451 265 F HA 0.008 4.535 4.527 -0.000 0.000 0.299 265 F C 2.093 178.003 175.800 0.184 0.000 1.101 265 F CA 0.322 58.440 58.000 0.198 0.000 1.436 265 F CB -0.360 38.838 39.000 0.330 0.000 1.074 265 F HN 0.052 nan 8.300 nan 0.000 0.553 266 E N 0.757 121.132 120.200 0.291 0.000 2.002 266 E HA -0.267 4.083 4.350 -0.000 0.000 0.205 266 E C 2.064 178.756 176.600 0.152 0.000 1.020 266 E CA 1.802 58.323 56.400 0.201 0.000 0.856 266 E CB -0.446 29.342 29.700 0.148 0.000 0.788 266 E HN 0.441 nan 8.360 nan 0.000 0.477 267 E N 0.637 120.902 120.200 0.109 0.000 2.164 267 E HA -0.289 4.061 4.350 -0.000 0.000 0.206 267 E C 2.107 178.739 176.600 0.053 0.000 1.032 267 E CA 1.676 58.113 56.400 0.060 0.000 0.832 267 E CB -0.186 29.546 29.700 0.054 0.000 0.742 267 E HN 0.335 nan 8.360 nan 0.000 0.460 268 E N 0.231 120.496 120.200 0.108 0.000 2.015 268 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 268 E C 2.280 178.934 176.600 0.091 0.000 0.991 268 E CA 0.693 57.149 56.400 0.093 0.000 0.802 268 E CB -0.066 29.744 29.700 0.183 0.000 0.759 268 E HN 0.191 nan 8.360 nan 0.000 0.447 269 I N 1.298 121.989 120.570 0.202 0.000 2.118 269 I HA -0.324 3.846 4.170 -0.000 0.000 0.241 269 I C 2.656 178.909 176.117 0.226 0.000 1.070 269 I CA 1.549 63.003 61.300 0.257 0.000 1.327 269 I CB -0.957 37.202 38.000 0.265 0.000 1.034 269 I HN 0.151 nan 8.210 nan 0.000 0.405 270 R N 0.749 121.338 120.500 0.149 0.000 2.127 270 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 270 R C 2.470 178.803 176.300 0.055 0.000 1.134 270 R CA 1.638 57.798 56.100 0.100 0.000 0.975 270 R CB -0.217 30.121 30.300 0.062 0.000 0.865 270 R HN 0.276 nan 8.270 nan 0.000 0.447 271 R N 0.527 121.024 120.500 -0.005 0.000 2.075 271 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 271 R C 2.279 178.504 176.300 -0.126 0.000 1.114 271 R CA 1.573 57.629 56.100 -0.074 0.000 0.972 271 R CB -0.083 30.092 30.300 -0.209 0.000 0.869 271 R HN 0.402 nan 8.270 nan 0.000 0.437 272 M N -2.210 117.268 119.600 -0.204 0.000 2.541 272 M HA 0.170 4.650 4.480 -0.000 0.000 0.252 272 M C 0.123 176.214 176.300 -0.349 0.000 1.125 272 M CA 1.140 56.265 55.300 -0.292 0.000 1.091 272 M CB 0.351 32.697 32.600 -0.423 0.000 1.420 272 M HN -0.063 nan 8.290 nan 0.000 0.486 273 F N 1.289 121.279 119.950 0.066 0.000 2.647 273 F HA 0.342 4.869 4.527 -0.000 0.000 0.300 273 F C 0.544 176.359 175.800 0.025 0.000 1.106 273 F CA -0.887 57.131 58.000 0.030 0.000 1.313 273 F CB 0.231 39.205 39.000 -0.044 0.000 1.007 273 F HN 0.136 nan 8.300 nan 0.000 0.536 274 E N 4.029 124.325 120.200 0.160 0.000 2.585 274 E HA -0.005 4.345 4.350 -0.000 0.000 0.252 274 E C -2.150 174.462 176.600 0.019 0.000 0.981 274 E CA -1.412 55.001 56.400 0.022 0.000 0.943 274 E CB 0.297 29.898 29.700 -0.165 0.000 0.923 274 E HN 0.012 nan 8.360 nan 0.000 0.486 275 P HA 0.243 nan 4.420 nan 0.000 0.274 275 P C 0.592 177.866 177.300 -0.043 0.000 1.237 275 P CA 0.412 63.503 63.100 -0.015 0.000 0.793 275 P CB 1.381 33.070 31.700 -0.018 0.000 0.977 276 G N 0.461 109.250 108.800 -0.018 0.000 3.700 276 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.211 276 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.211 276 G C -0.392 174.517 174.900 0.015 0.000 1.777 276 G CA -0.452 44.646 45.100 -0.003 0.000 1.460 276 G HN 0.580 nan 8.290 nan 0.000 0.615 277 Q N 2.384 122.201 119.800 0.029 0.000 2.485 277 Q HA 0.266 4.606 4.340 -0.000 0.000 0.348 277 Q C 0.602 176.531 176.000 -0.118 0.000 1.097 277 Q CA 0.924 56.734 55.803 0.013 0.000 1.079 277 Q CB 0.088 28.858 28.738 0.055 0.000 1.108 277 Q HN 0.718 nan 8.270 nan 0.000 0.400 278 E N 1.998 122.156 120.200 -0.069 0.000 2.545 278 E HA -0.011 4.339 4.350 -0.000 0.000 0.271 278 E C 0.336 176.804 176.600 -0.221 0.000 1.508 278 E CA 0.050 56.415 56.400 -0.059 0.000 1.774 278 E CB -0.160 29.596 29.700 0.093 0.000 1.460 278 E HN 0.615 nan 8.360 nan 0.000 0.449 279 T N 0.419 114.668 114.554 -0.507 0.000 2.803 279 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 279 T C 2.026 176.629 174.700 -0.161 0.000 1.052 279 T CA 1.263 63.011 62.100 -0.586 0.000 1.136 279 T CB 0.017 68.562 68.868 -0.537 0.000 0.864 279 T HN 0.406 nan 8.240 nan 0.000 0.467 280 A N 1.367 124.133 122.820 -0.089 0.000 1.873 280 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 280 A C 1.379 178.974 177.584 0.018 0.000 1.186 280 A CA 0.582 52.611 52.037 -0.014 0.000 0.616 280 A CB -0.871 18.125 19.000 -0.006 0.000 0.823 280 A HN 0.350 nan 8.150 nan 0.000 0.442 281 V N 1.457 121.389 119.914 0.029 0.000 2.694 281 V HA -0.000 4.120 4.120 -0.000 0.000 0.306 281 V C -1.130 175.005 176.094 0.069 0.000 1.054 281 V CA -0.062 62.276 62.300 0.063 0.000 1.161 281 V CB 0.536 32.414 31.823 0.091 0.000 0.916 281 V HN 0.388 nan 8.190 nan 0.000 0.490 282 P HA -0.045 nan 4.420 nan 0.000 0.220 282 P C 0.795 177.979 177.300 -0.194 0.000 1.152 282 P CA 1.239 64.317 63.100 -0.038 0.000 0.812 282 P CB 0.179 31.879 31.700 0.001 0.000 0.792 283 H N -1.624 117.491 119.070 0.074 0.000 2.767 283 H HA 0.231 4.787 4.556 -0.000 0.000 0.260 283 H C 0.624 175.986 175.328 0.056 0.000 1.172 283 H CA -0.063 56.021 56.048 0.061 0.000 1.048 283 H CB 0.449 30.236 29.762 0.041 0.000 1.697 283 H HN 0.129 nan 8.280 nan 0.000 0.606 284 S N -0.659 115.143 115.700 0.171 0.000 2.611 284 S HA -0.063 4.407 4.470 -0.000 0.000 0.252 284 S C 1.312 176.021 174.600 0.180 0.000 1.369 284 S CA -0.189 58.119 58.200 0.180 0.000 0.975 284 S CB 0.373 63.714 63.200 0.236 0.000 0.937 284 S HN 0.247 nan 8.310 nan 0.000 0.584 285 Y N -0.264 120.178 120.300 0.236 0.000 2.181 285 Y HA -0.069 4.481 4.550 0.000 0.000 0.288 285 Y C 2.129 178.189 175.900 0.266 0.000 1.146 285 Y CA 1.691 59.927 58.100 0.227 0.000 1.164 285 Y CB -0.589 37.992 38.460 0.203 0.000 0.982 285 Y HN 0.760 nan 8.280 nan 0.000 0.515 286 F N 1.465 121.594 119.950 0.298 0.000 2.082 286 F HA -0.363 4.164 4.527 -0.000 0.000 0.298 286 F C 2.140 178.065 175.800 0.209 0.000 1.091 286 F CA 2.042 60.186 58.000 0.240 0.000 1.230 286 F CB -0.703 38.354 39.000 0.095 0.000 0.983 286 F HN 0.123 nan 8.300 nan 0.000 0.485 287 I N -2.789 117.835 120.570 0.089 0.000 3.102 287 I HA -0.238 3.932 4.170 -0.000 0.000 0.278 287 I C 0.961 176.601 176.117 -0.796 0.000 1.316 287 I CA 1.655 62.661 61.300 -0.488 0.000 1.425 287 I CB -0.658 37.035 38.000 -0.512 0.000 1.073 287 I HN 0.323 nan 8.210 nan 0.000 0.503 288 H N -0.552 118.436 119.070 -0.137 0.000 3.726 288 H HA 0.076 4.632 4.556 -0.000 0.000 0.262 288 H C 1.507 176.724 175.328 -0.185 0.000 1.181 288 H CA 0.358 56.301 56.048 -0.174 0.000 1.143 288 H CB -0.235 29.454 29.762 -0.122 0.000 1.627 288 H HN 0.466 nan 8.280 nan 0.000 0.750 289 F N 2.577 122.484 119.950 -0.072 0.000 2.079 289 F HA -0.347 4.180 4.527 -0.000 0.000 0.296 289 F C 2.396 178.163 175.800 -0.055 0.000 1.084 289 F CA 2.025 59.999 58.000 -0.042 0.000 1.236 289 F CB -0.366 38.589 39.000 -0.075 0.000 0.984 289 F HN -0.095 nan 8.300 nan 0.000 0.488 290 R N 1.557 121.194 120.500 -1.438 0.000 2.096 290 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 290 R C 2.322 178.381 176.300 -0.401 0.000 1.127 290 R CA 1.822 57.287 56.100 -1.058 0.000 0.968 290 R CB -1.033 28.608 30.300 -1.098 0.000 0.861 290 R HN 0.615 nan 8.270 nan 0.000 0.440 291 S N -1.132 114.385 115.700 -0.305 0.000 2.562 291 S HA 0.066 4.536 4.470 -0.000 0.000 0.221 291 S C 1.727 176.203 174.600 -0.205 0.000 0.975 291 S CA 0.328 58.412 58.200 -0.194 0.000 0.918 291 S CB -0.047 63.029 63.200 -0.207 0.000 0.772 291 S HN 0.299 nan 8.310 nan 0.000 0.531 292 L N 0.533 121.621 121.223 -0.226 0.000 2.269 292 L HA 0.478 4.818 4.340 -0.000 0.000 0.200 292 L C 1.291 178.095 176.870 -0.109 0.000 1.069 292 L CA 0.544 55.174 54.840 -0.350 0.000 0.804 292 L CB -0.225 41.654 42.059 -0.300 0.000 0.987 292 L HN 0.588 nan 8.230 nan 0.000 0.468 293 G N -0.932 107.860 108.800 -0.013 0.000 2.350 293 G HA2 0.244 4.204 3.960 -0.000 0.000 0.305 293 G HA3 0.244 4.204 3.960 -0.000 0.000 0.305 293 G C -1.124 173.831 174.900 0.092 0.000 1.479 293 G CA -0.937 44.203 45.100 0.067 0.000 0.949 293 G HN -0.001 nan 8.290 nan 0.000 0.651 294 L N 0.030 121.311 121.223 0.097 0.000 3.177 294 L HA -0.200 4.140 4.340 -0.000 0.000 0.640 294 L C 1.256 178.256 176.870 0.217 0.000 1.018 294 L CA 1.220 56.132 54.840 0.121 0.000 1.288 294 L CB -1.401 40.708 42.059 0.084 0.000 1.594 294 L HN 2.043 nan 8.230 nan 0.000 0.796 295 S N -0.796 115.018 115.700 0.190 0.000 2.707 295 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 295 S C 1.322 176.014 174.600 0.154 0.000 0.931 295 S CA 0.633 58.993 58.200 0.268 0.000 1.243 295 S CB 0.446 63.787 63.200 0.234 0.000 0.949 295 S HN 1.960 nan 8.310 nan 0.000 0.384 296 G N 3.908 112.760 108.800 0.087 0.000 3.581 296 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.336 296 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.336 296 G C -0.313 174.603 174.900 0.027 0.000 1.259 296 G CA 1.046 46.168 45.100 0.037 0.000 1.001 296 G HN 0.861 nan 8.290 nan 0.000 0.662 297 K N 0.809 121.222 120.400 0.021 0.000 2.324 297 K HA 0.647 4.967 4.320 -0.000 0.000 0.253 297 K C -0.273 176.422 176.600 0.158 0.000 0.932 297 K CA -0.275 56.037 56.287 0.042 0.000 0.799 297 K CB 1.900 34.367 32.500 -0.054 0.000 1.154 297 K HN 0.567 nan 8.250 nan 0.000 0.425 298 S N 2.865 118.689 115.700 0.206 0.000 2.549 298 S HA 0.173 4.643 4.470 -0.000 0.000 0.279 298 S C -1.723 173.009 174.600 0.221 0.000 1.321 298 S CA -0.876 57.523 58.200 0.331 0.000 1.054 298 S CB 0.264 63.693 63.200 0.382 0.000 0.899 298 S HN 0.367 nan 8.310 nan 0.000 0.497 299 P HA 0.228 nan 4.420 nan 0.000 0.249 299 P C -0.723 176.174 177.300 -0.672 0.000 1.583 299 P CA 0.059 62.837 63.100 -0.537 0.000 0.988 299 P CB -0.469 30.673 31.700 -0.930 0.000 1.530 300 Y N -1.184 119.120 120.300 0.007 0.000 2.610 300 Y HA 0.120 4.670 4.550 0.000 0.000 0.254 300 Y C 1.388 177.324 175.900 0.060 0.000 1.110 300 Y CA -0.431 57.690 58.100 0.035 0.000 1.238 300 Y CB 0.265 38.813 38.460 0.147 0.000 1.322 300 Y HN -0.061 nan 8.280 nan 0.000 0.547 301 S N 0.149 115.950 115.700 0.169 0.000 2.579 301 S HA -0.016 4.454 4.470 -0.000 0.000 0.275 301 S C 1.537 176.143 174.600 0.011 0.000 1.345 301 S CA 0.046 58.306 58.200 0.100 0.000 1.031 301 S CB 1.356 64.603 63.200 0.079 0.000 0.892 301 S HN 0.398 nan 8.310 nan 0.000 0.529 302 S N 2.231 117.872 115.700 -0.098 0.000 2.420 302 S HA -0.237 4.233 4.470 -0.000 0.000 0.237 302 S C 1.246 175.665 174.600 -0.302 0.000 1.023 302 S CA 1.560 59.523 58.200 -0.394 0.000 0.991 302 S CB -0.902 61.705 63.200 -0.989 0.000 0.792 302 S HN 0.797 nan 8.310 nan 0.000 0.488 303 N N 2.497 121.097 118.700 -0.166 0.000 2.250 303 N HA 0.256 4.996 4.740 -0.000 0.000 0.181 303 N C 1.946 177.430 175.510 -0.043 0.000 1.017 303 N CA 1.106 54.094 53.050 -0.103 0.000 0.866 303 N CB -0.742 37.717 38.487 -0.046 0.000 0.985 303 N HN 0.532 nan 8.380 nan 0.000 0.429 304 A N 0.330 123.139 122.820 -0.018 0.000 1.842 304 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 304 A C 1.497 179.022 177.584 -0.098 0.000 1.206 304 A CA 1.454 53.443 52.037 -0.080 0.000 0.630 304 A CB -0.919 17.977 19.000 -0.173 0.000 0.839 304 A HN 0.185 nan 8.150 nan 0.000 0.447 305 V N 0.654 120.539 119.914 -0.049 0.000 2.847 305 V HA 0.411 4.531 4.120 -0.000 0.000 0.364 305 V C 1.491 177.644 176.094 0.098 0.000 1.374 305 V CA 0.362 62.677 62.300 0.024 0.000 1.542 305 V CB -0.588 31.253 31.823 0.031 0.000 1.471 305 V HN 0.593 nan 8.190 nan 0.000 0.557 306 G N 1.110 109.915 108.800 0.009 0.000 2.514 306 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 306 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 306 G C 1.287 176.232 174.900 0.075 0.000 1.198 306 G CA 1.219 46.303 45.100 -0.027 0.000 0.780 306 G HN 0.662 nan 8.290 nan 0.000 0.565 307 H N 0.182 119.297 119.070 0.076 0.000 2.319 307 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 307 H C 2.875 178.330 175.328 0.212 0.000 1.097 307 H CA 1.444 57.504 56.048 0.021 0.000 1.285 307 H CB -0.691 28.913 29.762 -0.264 0.000 1.368 307 H HN 0.196 nan 8.280 nan 0.000 0.495 308 V N 1.164 121.344 119.914 0.444 0.000 2.220 308 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 308 V C 2.353 178.568 176.094 0.203 0.000 1.049 308 V CA 2.052 64.576 62.300 0.374 0.000 1.003 308 V CB -1.019 31.045 31.823 0.402 0.000 0.634 308 V HN 0.211 nan 8.190 nan 0.000 0.444 309 F N 1.677 121.691 119.950 0.107 0.000 2.063 309 F HA -0.340 4.187 4.527 -0.000 0.000 0.298 309 F C 2.363 178.225 175.800 0.104 0.000 1.105 309 F CA 2.577 60.626 58.000 0.081 0.000 1.215 309 F CB -0.448 38.647 39.000 0.158 0.000 0.972 309 F HN 0.226 nan 8.300 nan 0.000 0.483 310 N N 0.476 119.458 118.700 0.470 0.000 2.069 310 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 310 N C 1.759 177.479 175.510 0.350 0.000 1.031 310 N CA 1.588 54.947 53.050 0.514 0.000 0.852 310 N CB -0.973 37.788 38.487 0.458 0.000 1.018 310 N HN 0.358 nan 8.380 nan 0.000 0.423 311 L N 1.298 122.657 121.223 0.225 0.000 1.955 311 L HA -0.095 4.245 4.340 -0.000 0.000 0.213 311 L C 1.973 178.723 176.870 -0.199 0.000 1.072 311 L CA 1.440 56.329 54.840 0.081 0.000 0.755 311 L CB -0.798 41.203 42.059 -0.097 0.000 0.888 311 L HN 0.154 nan 8.230 nan 0.000 0.432 312 I N -0.689 119.565 120.570 -0.525 0.000 2.143 312 I HA -0.430 3.740 4.170 -0.000 0.000 0.245 312 I C 2.490 178.160 176.117 -0.746 0.000 1.068 312 I CA 1.777 62.522 61.300 -0.926 0.000 1.326 312 I CB -0.769 36.622 38.000 -1.014 0.000 1.028 312 I HN 0.454 nan 8.210 nan 0.000 0.412 313 H N -0.522 118.156 119.070 -0.653 0.000 2.403 313 H HA -0.025 4.531 4.556 -0.000 0.000 0.298 313 H C 2.317 177.298 175.328 -0.578 0.000 1.059 313 H CA 1.230 56.763 56.048 -0.858 0.000 1.363 313 H CB -0.413 28.342 29.762 -1.679 0.000 1.410 313 H HN 0.326 nan 8.280 nan 0.000 0.528 314 F N 0.692 120.547 119.950 -0.158 0.000 2.126 314 F HA -0.225 4.302 4.527 -0.000 0.000 0.299 314 F C 2.623 178.533 175.800 0.182 0.000 1.096 314 F CA 0.782 58.864 58.000 0.137 0.000 1.255 314 F CB -0.311 38.828 39.000 0.230 0.000 0.997 314 F HN -0.094 nan 8.300 nan 0.000 0.479 315 V N -0.149 119.900 119.914 0.225 0.000 2.295 315 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 315 V C 2.676 178.886 176.094 0.194 0.000 1.049 315 V CA 1.984 64.398 62.300 0.189 0.000 1.024 315 V CB -1.593 30.324 31.823 0.158 0.000 0.648 315 V HN 0.492 nan 8.190 nan 0.000 0.447 316 G N -1.041 107.803 108.800 0.074 0.000 2.446 316 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 316 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 316 G C 1.773 176.723 174.900 0.084 0.000 1.168 316 G CA 1.427 46.559 45.100 0.053 0.000 0.771 316 G HN 0.521 nan 8.290 nan 0.000 0.551 317 C N -0.902 118.452 119.300 0.091 0.000 2.413 317 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 317 C C 2.417 177.530 174.990 0.204 0.000 1.236 317 C CA 0.847 59.954 59.018 0.148 0.000 1.735 317 C CB -1.168 26.733 27.740 0.267 0.000 2.031 317 C HN 0.559 nan 8.230 nan 0.000 0.474 318 Y N 0.521 120.900 120.300 0.132 0.000 2.256 318 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 318 Y C 2.377 178.198 175.900 -0.131 0.000 1.155 318 Y CA 1.659 59.702 58.100 -0.094 0.000 1.203 318 Y CB -0.263 38.064 38.460 -0.221 0.000 0.980 318 Y HN 0.275 nan 8.280 nan 0.000 0.530 319 M N -1.204 118.509 119.600 0.188 0.000 2.618 319 M HA 0.096 4.576 4.480 -0.000 0.000 0.240 319 M C 1.685 178.080 176.300 0.159 0.000 1.123 319 M CA 1.033 56.476 55.300 0.238 0.000 1.060 319 M CB 0.229 33.007 32.600 0.298 0.000 1.535 319 M HN 0.560 nan 8.290 nan 0.000 0.507 320 G N -0.917 107.909 108.800 0.044 0.000 2.308 320 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.221 320 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.221 320 G C 0.068 174.970 174.900 0.005 0.000 1.032 320 G CA -0.573 44.543 45.100 0.027 0.000 0.623 320 G HN 0.379 nan 8.290 nan 0.000 0.506 321 Q N 1.344 121.158 119.800 0.024 0.000 3.448 321 Q HA 0.043 4.383 4.340 -0.000 0.000 0.375 321 Q C 1.935 177.902 176.000 -0.056 0.000 1.050 321 Q CA 1.001 56.802 55.803 -0.003 0.000 1.262 321 Q CB 0.369 29.111 28.738 0.006 0.000 0.969 321 Q HN 0.520 nan 8.270 nan 0.000 0.434 322 V N 3.721 123.606 119.914 -0.049 0.000 2.261 322 V HA -0.291 3.829 4.120 -0.000 0.000 0.246 322 V C 2.439 178.490 176.094 -0.072 0.000 1.047 322 V CA 2.016 64.267 62.300 -0.082 0.000 1.015 322 V CB -0.525 31.307 31.823 0.015 0.000 0.642 322 V HN 0.769 nan 8.190 nan 0.000 0.446 323 R N 1.507 121.987 120.500 -0.034 0.000 2.206 323 R HA -0.304 4.036 4.340 -0.000 0.000 0.240 323 R C 2.531 178.760 176.300 -0.119 0.000 1.117 323 R CA 3.120 59.196 56.100 -0.041 0.000 0.915 323 R CB -1.231 29.063 30.300 -0.009 0.000 0.888 323 R HN 0.688 nan 8.270 nan 0.000 0.432 324 S N 0.627 116.244 115.700 -0.139 0.000 2.383 324 S HA -0.136 4.334 4.470 -0.000 0.000 0.227 324 S C 2.199 176.618 174.600 -0.303 0.000 1.026 324 S CA 1.021 59.025 58.200 -0.326 0.000 0.981 324 S CB -0.627 62.528 63.200 -0.075 0.000 0.818 324 S HN 0.345 nan 8.310 nan 0.000 0.472 325 L N 3.338 124.444 121.223 -0.196 0.000 2.137 325 L HA -0.115 4.225 4.340 -0.000 0.000 0.213 325 L C 0.690 177.505 176.870 -0.091 0.000 1.085 325 L CA 1.927 56.652 54.840 -0.192 0.000 0.760 325 L CB -0.969 40.848 42.059 -0.403 0.000 0.893 325 L HN 0.751 nan 8.230 nan 0.000 0.434 326 N N -1.485 117.186 118.700 -0.048 0.000 2.599 326 N HA 0.399 5.139 4.740 -0.000 0.000 0.309 326 N C -0.432 175.099 175.510 0.035 0.000 1.743 326 N CA 0.222 53.316 53.050 0.074 0.000 0.918 326 N CB -0.010 38.603 38.487 0.211 0.000 1.339 326 N HN 0.162 nan 8.380 nan 0.000 0.493 327 A N 0.160 122.981 122.820 0.001 0.000 2.264 327 A HA 0.693 5.013 4.320 -0.000 0.000 0.304 327 A C 0.504 178.240 177.584 0.253 0.000 1.100 327 A CA -0.406 51.647 52.037 0.026 0.000 0.839 327 A CB 0.264 19.076 19.000 -0.313 0.000 1.121 327 A HN 0.467 nan 8.150 nan 0.000 0.496 328 T N -0.966 113.700 114.554 0.188 0.000 2.869 328 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 328 T C -0.088 174.627 174.700 0.025 0.000 0.987 328 T CA -0.305 61.836 62.100 0.068 0.000 1.109 328 T CB 0.788 69.657 68.868 0.003 0.000 0.932 328 T HN 1.468 nan 8.240 nan 0.000 0.518 329 V N 5.990 125.673 119.914 -0.386 0.000 2.465 329 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 329 V C 0.147 176.039 176.094 -0.337 0.000 1.045 329 V CA -1.215 60.631 62.300 -0.756 0.000 0.938 329 V CB 0.152 31.131 31.823 -1.407 0.000 0.986 329 V HN 0.856 nan 8.190 nan 0.000 0.467 330 I N 7.611 128.061 120.570 -0.200 0.000 2.574 330 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 330 I C 1.558 177.584 176.117 -0.152 0.000 1.131 330 I CA 0.873 62.077 61.300 -0.160 0.000 1.352 330 I CB -0.178 37.736 38.000 -0.144 0.000 1.431 330 I HN 0.854 nan 8.210 nan 0.000 0.543 331 A N 6.570 129.319 122.820 -0.118 0.000 1.902 331 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 331 A C 2.402 179.968 177.584 -0.031 0.000 1.181 331 A CA 1.670 53.672 52.037 -0.059 0.000 0.623 331 A CB -0.216 18.768 19.000 -0.028 0.000 0.818 331 A HN 0.749 nan 8.150 nan 0.000 0.443 332 A N -0.730 122.056 122.820 -0.056 0.000 1.883 332 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 332 A C 1.553 179.095 177.584 -0.071 0.000 1.186 332 A CA 1.376 53.384 52.037 -0.049 0.000 0.624 332 A CB -1.339 17.625 19.000 -0.060 0.000 0.822 332 A HN 0.632 nan 8.150 nan 0.000 0.444 333 C N 1.158 120.345 119.300 -0.188 0.000 3.031 333 C HA 0.491 4.951 4.460 -0.000 0.000 0.489 333 C C 1.372 176.326 174.990 -0.059 0.000 1.020 333 C CA -0.776 57.989 59.018 -0.422 0.000 1.104 333 C CB -2.598 24.587 27.740 -0.926 0.000 1.470 333 C HN 0.813 nan 8.230 nan 0.000 0.583 334 A N 3.364 126.252 122.820 0.114 0.000 1.633 334 A HA -0.166 4.154 4.320 -0.000 0.000 0.242 334 A C -0.909 176.772 177.584 0.162 0.000 1.141 334 A CA 0.346 52.484 52.037 0.169 0.000 0.839 334 A CB -0.487 18.607 19.000 0.157 0.000 1.116 334 A HN 0.622 nan 8.150 nan 0.000 0.290 335 P HA -0.129 nan 4.420 nan 0.000 0.217 335 P C 1.428 178.716 177.300 -0.019 0.000 1.151 335 P CA 1.303 64.423 63.100 0.034 0.000 0.828 335 P CB -0.047 31.481 31.700 -0.287 0.000 0.788 336 H N -0.136 119.036 119.070 0.170 0.000 2.289 336 H HA -0.178 4.378 4.556 0.000 0.000 0.296 336 H C 1.970 177.346 175.328 0.080 0.000 1.091 336 H CA 1.743 57.896 56.048 0.175 0.000 1.274 336 H CB -0.416 29.434 29.762 0.147 0.000 1.364 336 H HN 0.282 nan 8.280 nan 0.000 0.490 337 E N -0.128 120.193 120.200 0.202 0.000 2.106 337 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 337 E C 2.240 178.900 176.600 0.101 0.000 0.984 337 E CA 0.491 56.977 56.400 0.144 0.000 0.806 337 E CB 0.244 30.006 29.700 0.103 0.000 0.750 337 E HN 0.223 nan 8.360 nan 0.000 0.458 338 M N 0.499 120.137 119.600 0.064 0.000 2.059 338 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 338 M C 2.671 178.939 176.300 -0.054 0.000 1.072 338 M CA 1.760 57.114 55.300 0.090 0.000 1.117 338 M CB -1.568 31.163 32.600 0.218 0.000 1.320 338 M HN 0.140 nan 8.290 nan 0.000 0.408 339 S N 0.302 115.692 115.700 -0.516 0.000 2.434 339 S HA -0.138 4.332 4.470 -0.000 0.000 0.243 339 S C 1.935 176.458 174.600 -0.129 0.000 1.045 339 S CA 1.869 59.511 58.200 -0.930 0.000 1.019 339 S CB -1.307 61.242 63.200 -1.085 0.000 0.811 339 S HN 0.282 nan 8.310 nan 0.000 0.485 340 V N 1.357 121.288 119.914 0.029 0.000 2.302 340 V HA -0.002 4.118 4.120 -0.000 0.000 0.243 340 V C 2.430 178.628 176.094 0.173 0.000 1.036 340 V CA 1.472 63.860 62.300 0.147 0.000 1.020 340 V CB -0.861 31.080 31.823 0.197 0.000 0.657 340 V HN 0.509 nan 8.190 nan 0.000 0.453 341 L N 1.781 123.111 121.223 0.179 0.000 2.079 341 L HA -0.046 4.294 4.340 -0.000 0.000 0.210 341 L C 2.280 179.237 176.870 0.145 0.000 1.081 341 L CA 2.396 57.361 54.840 0.209 0.000 0.752 341 L CB -1.353 40.848 42.059 0.236 0.000 0.896 341 L HN 0.286 nan 8.230 nan 0.000 0.433 342 G N -1.072 107.793 108.800 0.109 0.000 2.450 342 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.220 342 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.220 342 G C 1.474 176.329 174.900 -0.074 0.000 1.130 342 G CA 0.655 45.821 45.100 0.110 0.000 0.760 342 G HN 0.618 nan 8.290 nan 0.000 0.557 343 G N 0.094 108.779 108.800 -0.193 0.000 2.453 343 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 343 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 343 G C 1.562 175.870 174.900 -0.987 0.000 1.201 343 G CA 0.983 45.605 45.100 -0.797 0.000 0.784 343 G HN 0.410 nan 8.290 nan 0.000 0.545 344 Y N 0.164 120.110 120.300 -0.589 0.000 2.114 344 Y HA -0.063 4.487 4.550 -0.000 0.000 0.284 344 Y C 2.821 178.629 175.900 -0.154 0.000 1.143 344 Y CA 0.757 58.715 58.100 -0.238 0.000 1.135 344 Y CB -0.644 37.809 38.460 -0.012 0.000 0.980 344 Y HN 0.043 nan 8.280 nan 0.000 0.499 345 L N -0.231 121.044 121.223 0.087 0.000 1.990 345 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 345 L C 2.673 179.572 176.870 0.049 0.000 1.072 345 L CA 2.227 57.137 54.840 0.116 0.000 0.755 345 L CB -1.618 40.575 42.059 0.224 0.000 0.889 345 L HN 0.317 nan 8.230 nan 0.000 0.432 346 G N -1.576 107.159 108.800 -0.110 0.000 2.442 346 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 346 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 346 G C 1.545 176.271 174.900 -0.289 0.000 1.141 346 G CA 0.788 45.774 45.100 -0.190 0.000 0.763 346 G HN 0.506 nan 8.290 nan 0.000 0.554 347 E N 0.267 120.121 120.200 -0.576 0.000 2.153 347 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 347 E C 2.246 178.857 176.600 0.018 0.000 0.988 347 E CA 1.318 57.638 56.400 -0.134 0.000 0.811 347 E CB -0.061 29.612 29.700 -0.045 0.000 0.746 347 E HN 0.469 nan 8.360 nan 0.000 0.466 348 E N -0.607 119.510 120.200 -0.137 0.000 2.285 348 E HA -0.090 4.260 4.350 -0.000 0.000 0.194 348 E C 1.086 177.458 176.600 -0.381 0.000 0.997 348 E CA 0.983 57.206 56.400 -0.294 0.000 0.845 348 E CB -0.132 29.258 29.700 -0.516 0.000 0.782 348 E HN 0.350 nan 8.360 nan 0.000 0.491 349 F N -1.194 118.789 119.950 0.054 0.000 2.717 349 F HA 0.239 4.766 4.527 -0.000 0.000 0.297 349 F C 0.396 176.265 175.800 0.115 0.000 1.113 349 F CA -0.599 57.419 58.000 0.029 0.000 1.319 349 F CB 0.318 39.300 39.000 -0.029 0.000 1.097 349 F HN -0.096 nan 8.300 nan 0.000 0.595 350 F N 1.170 121.249 119.950 0.215 0.000 2.445 350 F HA 0.493 5.020 4.527 -0.000 0.000 0.359 350 F C 1.060 176.936 175.800 0.126 0.000 1.101 350 F CA -0.310 57.804 58.000 0.191 0.000 1.177 350 F CB 0.647 39.813 39.000 0.277 0.000 1.110 350 F HN 0.163 nan 8.300 nan 0.000 0.522 351 G N 4.159 112.600 108.800 -0.598 0.000 2.179 351 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.257 351 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.257 351 G C -0.046 174.780 174.900 -0.123 0.000 1.010 351 G CA 0.539 45.354 45.100 -0.475 0.000 0.736 351 G HN 0.836 nan 8.290 nan 0.000 0.513 352 K N -0.641 119.740 120.400 -0.032 0.000 2.477 352 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 352 K C -0.100 176.504 176.600 0.008 0.000 0.952 352 K CA -0.246 56.055 56.287 0.024 0.000 0.826 352 K CB 1.713 34.221 32.500 0.013 0.000 1.331 352 K HN 0.713 nan 8.250 nan 0.000 0.437 353 G N 0.468 109.241 108.800 -0.045 0.000 2.718 353 G HA2 0.354 4.314 3.960 -0.000 0.000 0.295 353 G HA3 0.354 4.314 3.960 -0.000 0.000 0.295 353 G C -1.292 173.159 174.900 -0.749 0.000 1.421 353 G CA -0.717 44.115 45.100 -0.447 0.000 0.902 353 G HN 0.492 nan 8.290 nan 0.000 0.501 354 T N -0.778 113.312 114.554 -0.773 0.000 2.733 354 T HA 0.710 5.060 4.350 -0.000 0.000 0.294 354 T C -0.779 173.529 174.700 -0.654 0.000 0.956 354 T CA -0.494 61.315 62.100 -0.485 0.000 0.987 354 T CB 0.262 69.005 68.868 -0.209 0.000 0.920 354 T HN 0.249 nan 8.240 nan 0.000 0.470 355 F N 1.613 121.586 119.950 0.038 0.000 2.532 355 F HA 0.609 5.136 4.527 0.000 0.000 0.321 355 F C 0.355 176.189 175.800 0.057 0.000 1.089 355 F CA -1.018 57.003 58.000 0.036 0.000 0.926 355 F CB 2.148 41.159 39.000 0.018 0.000 1.168 355 F HN 0.708 nan 8.300 nan 0.000 0.459 356 E N 1.165 121.509 120.200 0.241 0.000 2.331 356 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 356 E C -1.273 175.402 176.600 0.126 0.000 0.895 356 E CA -1.321 55.200 56.400 0.202 0.000 0.753 356 E CB 1.757 31.578 29.700 0.202 0.000 1.216 356 E HN 0.473 nan 8.360 nan 0.000 0.434 357 R N 1.282 121.794 120.500 0.021 0.000 2.623 357 R HA 0.228 4.568 4.340 -0.000 0.000 0.271 357 R C 0.467 176.733 176.300 -0.057 0.000 1.043 357 R CA -0.103 55.882 56.100 -0.191 0.000 1.083 357 R CB 0.540 30.499 30.300 -0.568 0.000 0.974 357 R HN 0.548 nan 8.270 nan 0.000 0.436 358 R N 1.484 121.864 120.500 -0.200 0.000 2.612 358 R HA 0.162 4.502 4.340 -0.000 0.000 0.260 358 R C -0.586 175.449 176.300 -0.442 0.000 0.943 358 R CA 0.271 56.277 56.100 -0.157 0.000 1.036 358 R CB 0.689 30.862 30.300 -0.213 0.000 1.520 358 R HN 0.373 nan 8.270 nan 0.000 0.563 359 F N 0.560 120.186 119.950 -0.540 0.000 2.467 359 F HA 0.522 5.049 4.527 -0.000 0.000 0.336 359 F C -0.180 175.169 175.800 -0.751 0.000 1.123 359 F CA -0.824 56.938 58.000 -0.396 0.000 0.964 359 F CB 1.206 40.064 39.000 -0.236 0.000 1.136 359 F HN -0.278 nan 8.300 nan 0.000 0.447 360 F N 0.991 121.008 119.950 0.112 0.000 2.620 360 F HA 0.523 5.050 4.527 -0.000 0.000 0.320 360 F C 1.174 177.008 175.800 0.056 0.000 1.069 360 F CA -1.158 56.877 58.000 0.057 0.000 0.953 360 F CB 1.642 40.656 39.000 0.024 0.000 1.322 360 F HN 0.299 nan 8.300 nan 0.000 0.479 361 R N -0.031 120.609 120.500 0.233 0.000 2.148 361 R HA 0.010 4.350 4.340 -0.000 0.000 0.223 361 R C -0.908 175.462 176.300 0.118 0.000 1.088 361 R CA 1.307 57.487 56.100 0.133 0.000 0.985 361 R CB -0.399 29.959 30.300 0.095 0.000 0.880 361 R HN 0.808 nan 8.270 nan 0.000 0.451 362 D N -2.079 118.402 120.400 0.135 0.000 2.706 362 D HA -0.037 4.603 4.640 -0.000 0.000 0.225 362 D C 0.359 176.690 176.300 0.052 0.000 1.241 362 D CA -0.726 53.323 54.000 0.081 0.000 0.784 362 D CB 0.672 41.503 40.800 0.052 0.000 1.521 362 D HN -0.118 nan 8.370 nan 0.000 0.461 363 E N 1.747 121.962 120.200 0.025 0.000 2.169 363 E HA -0.331 4.019 4.350 -0.000 0.000 0.202 363 E C 0.907 177.477 176.600 -0.050 0.000 1.016 363 E CA 1.342 57.732 56.400 -0.016 0.000 0.817 363 E CB -0.408 29.286 29.700 -0.010 0.000 0.736 363 E HN 0.630 nan 8.360 nan 0.000 0.462 364 K N 0.689 121.073 120.400 -0.026 0.000 2.097 364 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 364 K C 2.284 178.856 176.600 -0.046 0.000 1.050 364 K CA 1.216 57.484 56.287 -0.031 0.000 0.938 364 K CB -0.089 32.407 32.500 -0.008 0.000 0.718 364 K HN 0.207 nan 8.250 nan 0.000 0.442 365 E N 1.332 121.514 120.200 -0.029 0.000 2.107 365 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 365 E C 2.004 178.469 176.600 -0.225 0.000 0.982 365 E CA 0.400 56.791 56.400 -0.015 0.000 0.809 365 E CB 0.092 29.866 29.700 0.123 0.000 0.756 365 E HN 0.238 nan 8.360 nan 0.000 0.459 366 L N 0.739 121.696 121.223 -0.443 0.000 2.141 366 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 366 L C 2.298 178.901 176.870 -0.444 0.000 1.094 366 L CA 0.966 55.242 54.840 -0.940 0.000 0.763 366 L CB -0.105 41.584 42.059 -0.617 0.000 0.908 366 L HN 0.205 nan 8.230 nan 0.000 0.437 367 Q N 0.329 119.990 119.800 -0.232 0.000 1.967 367 Q HA -0.269 4.071 4.340 -0.000 0.000 0.202 367 Q C 1.932 177.871 176.000 -0.102 0.000 0.985 367 Q CA 2.067 57.788 55.803 -0.136 0.000 0.839 367 Q CB -0.505 28.182 28.738 -0.085 0.000 0.906 367 Q HN 0.628 nan 8.270 nan 0.000 0.423 368 E N -0.204 119.957 120.200 -0.064 0.000 2.187 368 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 368 E C 1.694 178.303 176.600 0.015 0.000 1.004 368 E CA 1.311 57.703 56.400 -0.014 0.000 0.813 368 E CB -0.255 29.457 29.700 0.021 0.000 0.736 368 E HN 0.345 nan 8.360 nan 0.000 0.468 369 Y N 1.372 121.592 120.300 -0.133 0.000 2.517 369 Y HA -0.001 4.549 4.550 0.000 0.000 0.281 369 Y C 1.617 177.459 175.900 -0.097 0.000 1.125 369 Y CA 0.536 58.585 58.100 -0.085 0.000 1.283 369 Y CB 0.227 38.664 38.460 -0.038 0.000 1.042 369 Y HN -0.034 nan 8.280 nan 0.000 0.547 370 E N 0.708 120.813 120.200 -0.159 0.000 2.233 370 E HA -0.280 4.070 4.350 -0.000 0.000 0.210 370 E C 0.636 177.095 176.600 -0.236 0.000 1.046 370 E CA 1.418 57.715 56.400 -0.171 0.000 0.844 370 E CB -0.262 29.366 29.700 -0.119 0.000 0.741 370 E HN 0.446 nan 8.360 nan 0.000 0.465 371 A N -1.607 121.060 122.820 -0.254 0.000 2.089 371 A HA 0.437 4.757 4.320 -0.000 0.000 0.232 371 A C 0.267 177.752 177.584 -0.166 0.000 2.448 371 A CA 0.227 52.116 52.037 -0.247 0.000 1.981 371 A CB -0.322 18.583 19.000 -0.160 0.000 0.555 371 A HN 0.146 nan 8.150 nan 0.000 0.915 372 A N 0.307 123.035 122.820 -0.154 0.000 2.337 372 A HA 0.436 4.756 4.320 -0.000 0.000 0.227 372 A C 0.756 178.316 177.584 -0.040 0.000 1.259 372 A CA 0.887 52.885 52.037 -0.064 0.000 0.870 372 A CB -0.283 18.706 19.000 -0.018 0.000 0.927 372 A HN 0.674 nan 8.150 nan 0.000 0.497 373 E N -0.235 119.917 120.200 -0.081 0.000 2.405 373 E HA 0.322 4.672 4.350 -0.000 0.000 0.214 373 E C 0.345 176.921 176.600 -0.039 0.000 1.101 373 E CA -0.043 56.337 56.400 -0.035 0.000 1.254 373 E CB -0.452 29.234 29.700 -0.023 0.000 1.240 373 E HN 0.462 nan 8.360 nan 0.000 0.439 374 L N -0.027 121.171 121.223 -0.040 0.000 2.607 374 L HA 0.211 4.551 4.340 -0.000 0.000 0.228 374 L C 0.170 177.030 176.870 -0.016 0.000 1.123 374 L CA 0.160 54.980 54.840 -0.032 0.000 0.890 374 L CB 0.190 42.225 42.059 -0.041 0.000 1.103 374 L HN 0.140 nan 8.230 nan 0.000 0.468 399 T N 3.047 117.622 114.554 0.035 0.000 2.222 399 T HA -0.251 4.099 4.350 -0.000 0.000 0.214 399 T C 0.099 174.824 174.700 0.040 0.000 1.016 399 T CA 1.198 63.320 62.100 0.036 0.000 1.386 399 T CB -0.196 68.693 68.868 0.035 0.000 1.003 399 T HN 0.430 nan 8.240 nan 0.000 0.403 400 R N 3.279 123.804 120.500 0.041 0.000 2.221 400 R HA 0.537 4.877 4.340 -0.000 0.000 0.327 400 R C -0.616 175.753 176.300 0.114 0.000 1.033 400 R CA -0.074 56.064 56.100 0.064 0.000 0.887 400 R CB 0.467 30.784 30.300 0.028 0.000 1.057 400 R HN 0.834 nan 8.270 nan 0.000 0.455 401 S N 3.228 119.018 115.700 0.150 0.000 2.565 401 S HA 0.294 4.764 4.470 -0.000 0.000 0.274 401 S C -2.642 171.972 174.600 0.023 0.000 1.144 401 S CA -1.158 57.107 58.200 0.109 0.000 0.849 401 S CB 2.110 65.338 63.200 0.045 0.000 1.103 401 S HN 0.371 nan 8.310 nan 0.000 0.455 402 P HA -0.020 nan 4.420 nan 0.000 0.216 402 P C 1.091 178.362 177.300 -0.047 0.000 1.153 402 P CA 1.333 64.201 63.100 -0.386 0.000 0.848 402 P CB 0.015 31.454 31.700 -0.435 0.000 0.787 403 E N -0.078 120.085 120.200 -0.062 0.000 2.086 403 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 403 E C 2.113 178.723 176.600 0.016 0.000 1.012 403 E CA 1.931 58.305 56.400 -0.043 0.000 0.812 403 E CB -1.269 28.410 29.700 -0.036 0.000 0.743 403 E HN 0.163 nan 8.360 nan 0.000 0.453 404 A N 0.290 123.134 122.820 0.039 0.000 1.832 404 A HA -0.159 4.161 4.320 -0.000 0.000 0.214 404 A C 2.537 180.177 177.584 0.094 0.000 1.200 404 A CA 1.664 53.739 52.037 0.062 0.000 0.610 404 A CB -0.956 18.084 19.000 0.067 0.000 0.842 404 A HN 0.132 nan 8.150 nan 0.000 0.444 405 V N -1.110 118.899 119.914 0.158 0.000 2.252 405 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 405 V C 2.375 178.551 176.094 0.137 0.000 1.056 405 V CA 2.419 64.855 62.300 0.227 0.000 1.022 405 V CB -1.189 30.878 31.823 0.408 0.000 0.641 405 V HN 0.688 nan 8.190 nan 0.000 0.445 406 Y N 1.979 122.215 120.300 -0.108 0.000 2.081 406 Y HA -0.362 4.188 4.550 -0.000 0.000 0.280 406 Y C 2.956 178.696 175.900 -0.267 0.000 1.163 406 Y CA 2.809 60.634 58.100 -0.459 0.000 1.135 406 Y CB -0.672 37.268 38.460 -0.867 0.000 0.970 406 Y HN 0.452 nan 8.280 nan 0.000 0.498 407 T N -1.234 113.326 114.554 0.010 0.000 2.803 407 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 407 T C 2.034 176.676 174.700 -0.097 0.000 1.052 407 T CA 1.558 63.634 62.100 -0.041 0.000 1.136 407 T CB -0.567 68.320 68.868 0.031 0.000 0.864 407 T HN 0.458 nan 8.240 nan 0.000 0.467 408 R N 0.683 121.156 120.500 -0.045 0.000 2.081 408 R HA 0.052 4.392 4.340 -0.000 0.000 0.235 408 R C 2.516 178.777 176.300 -0.064 0.000 1.131 408 R CA 1.484 57.591 56.100 0.011 0.000 0.960 408 R CB -0.444 29.924 30.300 0.113 0.000 0.856 408 R HN 0.505 nan 8.270 nan 0.000 0.436 409 I N 0.626 121.029 120.570 -0.277 0.000 2.286 409 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 409 I C 2.256 178.119 176.117 -0.425 0.000 1.115 409 I CA 0.992 61.926 61.300 -0.610 0.000 1.392 409 I CB -0.226 37.306 38.000 -0.779 0.000 1.065 409 I HN 0.245 nan 8.210 nan 0.000 0.418 410 M N -0.147 119.195 119.600 -0.429 0.000 2.086 410 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 410 M C 2.364 178.573 176.300 -0.152 0.000 1.067 410 M CA 1.830 56.940 55.300 -0.317 0.000 1.116 410 M CB -0.991 31.419 32.600 -0.318 0.000 1.348 410 M HN 0.248 nan 8.290 nan 0.000 0.407 411 M N 0.117 119.656 119.600 -0.101 0.000 2.703 411 M HA -0.204 4.276 4.480 -0.000 0.000 0.253 411 M C 0.038 176.336 176.300 -0.003 0.000 1.060 411 M CA 1.147 56.426 55.300 -0.035 0.000 1.059 411 M CB -0.765 31.829 32.600 -0.010 0.000 1.399 411 M HN 0.291 nan 8.290 nan 0.000 0.526 412 N N -0.978 117.721 118.700 -0.002 0.000 2.238 412 N HA 0.247 4.987 4.740 -0.000 0.000 0.235 412 N C 0.704 176.234 175.510 0.033 0.000 1.209 412 N CA 0.520 53.602 53.050 0.054 0.000 0.879 412 N CB 1.039 39.624 38.487 0.164 0.000 1.136 412 N HN 0.301 nan 8.380 nan 0.000 0.517 413 G N 0.380 109.169 108.800 -0.018 0.000 2.196 413 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.268 413 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.268 413 G C 0.880 175.766 174.900 -0.023 0.000 0.975 413 G CA 0.491 45.581 45.100 -0.018 0.000 0.648 413 G HN 0.945 nan 8.290 nan 0.000 0.538 414 G N -1.153 107.620 108.800 -0.046 0.000 2.142 414 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.225 414 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.225 414 G C 0.016 174.961 174.900 0.075 0.000 1.015 414 G CA 1.068 46.135 45.100 -0.056 0.000 0.716 414 G HN 1.625 nan 8.290 nan 0.000 0.508 415 R N -0.118 120.475 120.500 0.155 0.000 2.534 415 R HA 0.679 5.019 4.340 -0.000 0.000 0.301 415 R C 0.273 176.774 176.300 0.336 0.000 0.961 415 R CA -1.085 55.143 56.100 0.214 0.000 0.871 415 R CB 0.621 31.008 30.300 0.146 0.000 1.170 415 R HN 0.044 nan 8.270 nan 0.000 0.446 416 L N 3.614 125.042 121.223 0.343 0.000 2.593 416 L HA 0.004 4.344 4.340 -0.000 0.000 0.287 416 L C 0.488 177.511 176.870 0.256 0.000 1.243 416 L CA 1.055 56.117 54.840 0.370 0.000 0.890 416 L CB 0.029 42.231 42.059 0.239 0.000 1.134 416 L HN 0.587 nan 8.230 nan 0.000 0.502 417 K N 3.072 123.563 120.400 0.151 0.000 2.258 417 K HA 0.155 4.475 4.320 -0.000 0.000 0.264 417 K C 1.076 177.609 176.600 -0.112 0.000 1.007 417 K CA -0.423 55.779 56.287 -0.143 0.000 0.941 417 K CB 0.567 32.765 32.500 -0.504 0.000 0.966 417 K HN 0.397 nan 8.250 nan 0.000 0.480 418 R N 0.643 121.101 120.500 -0.069 0.000 2.193 418 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 418 R C 1.893 178.155 176.300 -0.063 0.000 1.110 418 R CA 1.177 57.260 56.100 -0.030 0.000 0.988 418 R CB -0.075 30.219 30.300 -0.010 0.000 0.871 418 R HN 0.554 nan 8.270 nan 0.000 0.458 419 S N -0.043 115.567 115.700 -0.149 0.000 2.356 419 S HA -0.140 4.330 4.470 -0.000 0.000 0.223 419 S C 1.560 176.099 174.600 -0.102 0.000 1.032 419 S CA 0.966 59.077 58.200 -0.149 0.000 1.005 419 S CB -0.354 62.720 63.200 -0.210 0.000 0.867 419 S HN 0.408 nan 8.310 nan 0.000 0.449 420 H N 1.684 120.711 119.070 -0.072 0.000 2.265 420 H HA -0.066 4.490 4.556 -0.000 0.000 0.293 420 H C 2.251 177.534 175.328 -0.074 0.000 1.089 420 H CA 1.555 57.571 56.048 -0.053 0.000 1.244 420 H CB -0.913 28.743 29.762 -0.177 0.000 1.355 420 H HN 0.341 nan 8.280 nan 0.000 0.485 421 I N 0.686 121.304 120.570 0.080 0.000 2.151 421 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 421 I C 2.836 178.977 176.117 0.040 0.000 1.080 421 I CA 1.266 62.580 61.300 0.023 0.000 1.339 421 I CB -0.379 37.629 38.000 0.013 0.000 1.039 421 I HN 0.177 nan 8.210 nan 0.000 0.409 422 R N 0.224 120.728 120.500 0.006 0.000 2.119 422 R HA -0.264 4.076 4.340 -0.000 0.000 0.246 422 R C 2.458 178.724 176.300 -0.058 0.000 1.146 422 R CA 1.915 58.006 56.100 -0.015 0.000 0.962 422 R CB -0.427 29.854 30.300 -0.033 0.000 0.863 422 R HN 0.227 nan 8.270 nan 0.000 0.442 423 R N 0.087 120.498 120.500 -0.148 0.000 2.066 423 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 423 R C 1.926 178.071 176.300 -0.258 0.000 1.131 423 R CA 1.600 57.486 56.100 -0.356 0.000 0.955 423 R CB -0.909 28.936 30.300 -0.759 0.000 0.851 423 R HN 0.181 nan 8.270 nan 0.000 0.432 424 Y N -0.039 120.152 120.300 -0.182 0.000 2.128 424 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 424 Y C 2.385 178.288 175.900 0.004 0.000 1.154 424 Y CA 1.529 59.599 58.100 -0.051 0.000 1.149 424 Y CB -0.795 37.655 38.460 -0.016 0.000 0.976 424 Y HN -0.106 nan 8.280 nan 0.000 0.505 425 V N -1.259 118.767 119.914 0.187 0.000 2.295 425 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 425 V C 2.571 178.712 176.094 0.079 0.000 1.049 425 V CA 2.116 64.497 62.300 0.135 0.000 1.024 425 V CB -1.038 30.850 31.823 0.109 0.000 0.648 425 V HN 0.435 nan 8.190 nan 0.000 0.447 426 S N -0.534 115.179 115.700 0.022 0.000 2.383 426 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 426 S C 1.855 176.454 174.600 -0.002 0.000 1.030 426 S CA 1.959 60.154 58.200 -0.008 0.000 1.002 426 S CB -0.178 62.985 63.200 -0.062 0.000 0.829 426 S HN 0.368 nan 8.310 nan 0.000 0.467 427 V N 1.610 121.516 119.914 -0.013 0.000 2.591 427 V HA -0.027 4.093 4.120 -0.000 0.000 0.249 427 V C 2.636 178.768 176.094 0.062 0.000 1.053 427 V CA 1.662 63.961 62.300 -0.002 0.000 1.068 427 V CB -0.514 31.287 31.823 -0.038 0.000 0.689 427 V HN 0.741 nan 8.190 nan 0.000 0.462 428 S N 0.698 116.462 115.700 0.107 0.000 2.421 428 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 428 S C 2.194 176.875 174.600 0.135 0.000 1.035 428 S CA 0.975 59.259 58.200 0.140 0.000 0.953 428 S CB -0.424 62.878 63.200 0.169 0.000 0.810 428 S HN 0.649 nan 8.310 nan 0.000 0.497 429 S N 3.712 119.475 115.700 0.105 0.000 2.374 429 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 429 S C 0.905 175.555 174.600 0.083 0.000 1.037 429 S CA 1.329 59.580 58.200 0.084 0.000 1.024 429 S CB -1.223 62.016 63.200 0.065 0.000 0.861 429 S HN 0.825 nan 8.310 nan 0.000 0.456 430 N N 1.116 119.870 118.700 0.090 0.000 3.114 430 N HA 0.273 5.013 4.740 -0.000 0.000 0.289 430 N C -0.641 174.960 175.510 0.152 0.000 1.519 430 N CA -0.584 52.520 53.050 0.090 0.000 1.026 430 N CB -0.199 38.324 38.487 0.060 0.000 1.306 430 N HN 0.655 nan 8.380 nan 0.000 0.495 431 H N -0.020 119.071 119.070 0.036 0.000 2.930 431 H HA 0.210 4.766 4.556 -0.000 0.000 0.371 431 H C -1.173 174.175 175.328 0.032 0.000 1.169 431 H CA -0.676 55.393 56.048 0.035 0.000 1.157 431 H CB 1.876 31.664 29.762 0.043 0.000 1.789 431 H HN 0.194 nan 8.280 nan 0.000 0.547 432 Q N 2.648 122.077 119.800 -0.619 0.000 2.580 432 Q HA 0.250 4.590 4.340 -0.000 0.000 0.232 432 Q C -0.624 175.235 176.000 -0.235 0.000 1.326 432 Q CA -0.069 55.514 55.803 -0.368 0.000 0.887 432 Q CB -0.655 27.876 28.738 -0.345 0.000 1.617 432 Q HN 0.552 nan 8.270 nan 0.000 0.554 433 A N 4.815 127.617 122.820 -0.030 0.000 2.561 433 A HA 0.086 4.406 4.320 -0.000 0.000 0.251 433 A C -0.003 177.605 177.584 0.039 0.000 1.062 433 A CA 0.173 52.255 52.037 0.074 0.000 0.761 433 A CB 0.131 19.175 19.000 0.074 0.000 0.986 433 A HN 0.769 nan 8.150 nan 0.000 0.510 434 R N 3.005 123.546 120.500 0.068 0.000 2.553 434 R HA 0.310 4.650 4.340 -0.000 0.000 0.263 434 R C -1.631 174.691 176.300 0.037 0.000 1.066 434 R CA -1.731 54.392 56.100 0.039 0.000 1.135 434 R CB 0.031 30.358 30.300 0.045 0.000 1.148 434 R HN 0.422 nan 8.270 nan 0.000 0.558 435 P HA -0.205 nan 4.420 nan 0.000 0.207 435 P C -0.000 177.309 177.300 0.015 0.000 0.954 435 P CA 1.477 64.585 63.100 0.013 0.000 0.990 435 P CB 0.135 31.837 31.700 0.005 0.000 0.721 436 N N -1.210 117.494 118.700 0.006 0.000 2.451 436 N HA 0.082 4.822 4.740 -0.000 0.000 0.264 436 N C -0.169 175.325 175.510 -0.026 0.000 1.167 436 N CA 0.060 53.104 53.050 -0.010 0.000 0.898 436 N CB -0.427 38.045 38.487 -0.026 0.000 1.176 436 N HN 0.202 nan 8.380 nan 0.000 0.507 437 S N -1.065 114.647 115.700 0.019 0.000 2.632 437 S HA 0.301 4.771 4.470 -0.000 0.000 0.267 437 S C 1.203 175.826 174.600 0.038 0.000 1.276 437 S CA -0.538 57.695 58.200 0.055 0.000 0.998 437 S CB 0.638 63.906 63.200 0.114 0.000 0.953 437 S HN 0.066 nan 8.310 nan 0.000 0.547 438 F N 1.249 121.149 119.950 -0.085 0.000 2.154 438 F HA -0.065 4.462 4.527 -0.000 0.000 0.301 438 F C 2.804 178.627 175.800 0.038 0.000 1.087 438 F CA 1.645 59.557 58.000 -0.145 0.000 1.274 438 F CB -1.155 37.634 39.000 -0.352 0.000 1.009 438 F HN 0.801 nan 8.300 nan 0.000 0.485 439 A N -0.173 122.783 122.820 0.225 0.000 1.859 439 A HA -0.308 4.012 4.320 -0.000 0.000 0.217 439 A C 2.220 179.922 177.584 0.196 0.000 1.198 439 A CA 2.129 54.287 52.037 0.202 0.000 0.629 439 A CB -1.119 18.022 19.000 0.234 0.000 0.830 439 A HN 0.438 nan 8.150 nan 0.000 0.446 440 E N -1.211 119.086 120.200 0.161 0.000 2.021 440 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 440 E C 1.894 178.575 176.600 0.136 0.000 1.015 440 E CA 1.677 58.148 56.400 0.119 0.000 0.824 440 E CB -0.375 29.373 29.700 0.080 0.000 0.762 440 E HN 0.587 nan 8.360 nan 0.000 0.454 441 F N 1.220 121.161 119.950 -0.015 0.000 2.111 441 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 441 F C 2.076 177.878 175.800 0.002 0.000 1.088 441 F CA 1.512 59.489 58.000 -0.039 0.000 1.243 441 F CB -0.104 38.843 39.000 -0.087 0.000 0.996 441 F HN 0.062 nan 8.300 nan 0.000 0.483 442 L N -0.065 121.418 121.223 0.433 0.000 2.093 442 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 442 L C 2.054 179.033 176.870 0.180 0.000 1.085 442 L CA 1.671 56.717 54.840 0.344 0.000 0.755 442 L CB -0.689 41.555 42.059 0.308 0.000 0.904 442 L HN 0.226 nan 8.230 nan 0.000 0.435 443 N N -0.559 118.219 118.700 0.130 0.000 2.354 443 N HA -0.130 4.610 4.740 -0.000 0.000 0.179 443 N C 1.795 177.314 175.510 0.014 0.000 1.021 443 N CA 0.817 53.921 53.050 0.089 0.000 0.887 443 N CB 0.278 38.820 38.487 0.092 0.000 0.974 443 N HN 0.016 nan 8.380 nan 0.000 0.437 444 K N -0.563 119.797 120.400 -0.067 0.000 2.128 444 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 444 K C 2.042 178.510 176.600 -0.221 0.000 1.050 444 K CA 1.447 57.654 56.287 -0.133 0.000 0.966 444 K CB -0.648 31.753 32.500 -0.166 0.000 0.759 444 K HN 0.429 nan 8.250 nan 0.000 0.454 445 T N -1.445 112.864 114.554 -0.407 0.000 2.770 445 T HA -0.064 4.286 4.350 -0.000 0.000 0.258 445 T C 0.943 175.365 174.700 -0.463 0.000 1.039 445 T CA 0.552 62.316 62.100 -0.559 0.000 1.143 445 T CB -0.430 67.848 68.868 -0.983 0.000 0.866 445 T HN -0.016 nan 8.240 nan 0.000 0.428 446 Y N 0.816 121.073 120.300 -0.070 0.000 2.330 446 Y HA 0.635 5.185 4.550 -0.000 0.000 0.336 446 Y C 0.501 176.408 175.900 0.013 0.000 1.036 446 Y CA -0.968 57.134 58.100 0.003 0.000 1.125 446 Y CB 1.910 40.399 38.460 0.048 0.000 1.194 446 Y HN 0.080 nan 8.280 nan 0.000 0.469 447 S N 1.602 117.396 115.700 0.157 0.000 2.619 447 S HA 0.264 4.734 4.470 -0.000 0.000 0.179 447 S C -0.793 173.850 174.600 0.071 0.000 0.810 447 S CA -0.323 57.935 58.200 0.098 0.000 0.898 447 S CB -0.014 63.220 63.200 0.057 0.000 1.650 447 S HN 0.586 nan 8.310 nan 0.000 0.554 448 S N 0.000 115.750 115.700 0.083 0.000 2.498 448 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 448 S CA 0.000 58.236 58.200 0.061 0.000 1.107 448 S CB 0.000 63.228 63.200 0.046 0.000 0.593 448 S HN 0.000 nan 8.310 nan 0.000 0.517