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 2po0_1_B DATA FIRST_RESID 8 DATA SEQUENCE AGIMRDHIIN LLKEGKRIDD RGFEDYRPIE IEVGVIEKAE GSALVKLGST DATA SEQUENCE QVLVGIKTSL GEPFPDTPNM GVMTTNVELV PLASPTFEPG PPDERAIELA DATA SEQUENCE RVIDRGIRES KALNLEKMVI VPGKIVRVVF IDVHVLDHDG NLMDAIGIAA DATA SEQUENCE IAALLNARVP KVRYNEETGE VETLDETEPL PVEKIPVPVT FAKIGNILVV DATA SEQUENCE DPSLDEELVM DGKITITTDE TGHISAVQKS EGGAFKLEEV MYAVETAFKK DATA SEQUENCE AEEIRKLILE AVEKAKQ 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.581 177.584 -0.005 0.000 1.274 8 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 8 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 9 G N 0.242 109.040 108.800 -0.004 0.000 2.712 9 G HA2 0.184 4.144 3.960 -0.001 0.000 0.212 9 G HA3 0.184 4.144 3.960 -0.001 0.000 0.212 9 G C 1.123 176.026 174.900 0.005 0.000 1.142 9 G CA 1.160 46.260 45.100 -0.000 0.000 0.789 9 G HN 0.430 nan 8.290 nan 0.000 0.535 10 I N 0.127 120.700 120.570 0.005 0.000 2.530 10 I HA -0.122 4.048 4.170 -0.001 0.000 0.257 10 I C 2.465 178.602 176.117 0.033 0.000 1.179 10 I CA 1.036 62.342 61.300 0.010 0.000 1.440 10 I CB -0.035 37.962 38.000 -0.004 0.000 1.087 10 I HN 0.157 nan 8.210 nan 0.000 0.440 11 M N -0.698 118.922 119.600 0.033 0.000 2.534 11 M HA 0.081 4.560 4.480 -0.001 0.000 0.263 11 M C 2.170 178.503 176.300 0.055 0.000 1.152 11 M CA 1.078 56.414 55.300 0.060 0.000 1.145 11 M CB -0.223 32.396 32.600 0.033 0.000 1.333 11 M HN -0.017 nan 8.290 nan 0.000 0.477 12 R N 0.307 120.821 120.500 0.023 0.000 2.096 12 R HA -0.200 4.140 4.340 -0.001 0.000 0.240 12 R C 1.375 177.680 176.300 0.008 0.000 1.139 12 R CA 2.283 58.385 56.100 0.004 0.000 0.952 12 R CB -0.414 29.882 30.300 -0.007 0.000 0.854 12 R HN 0.321 nan 8.270 nan 0.000 0.436 13 D N -0.835 119.581 120.400 0.026 0.000 2.123 13 D HA -0.198 4.441 4.640 -0.001 0.000 0.196 13 D C 1.796 178.127 176.300 0.052 0.000 0.992 13 D CA 1.514 55.532 54.000 0.031 0.000 0.833 13 D CB -0.403 40.419 40.800 0.037 0.000 0.954 13 D HN 0.424 nan 8.370 nan 0.000 0.455 14 H N 0.619 119.682 119.070 -0.011 0.000 2.299 14 H HA 0.034 4.590 4.556 -0.001 0.000 0.302 14 H C 2.218 177.542 175.328 -0.007 0.000 1.078 14 H CA 1.198 57.242 56.048 -0.007 0.000 1.323 14 H CB -0.408 29.350 29.762 -0.007 0.000 1.381 14 H HN 0.052 nan 8.280 nan 0.000 0.498 15 I N -0.130 120.355 120.570 -0.141 0.000 2.226 15 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 15 I C 2.285 178.313 176.117 -0.148 0.000 1.100 15 I CA 1.283 62.483 61.300 -0.168 0.000 1.374 15 I CB -0.244 37.716 38.000 -0.067 0.000 1.057 15 I HN 0.305 nan 8.210 nan 0.000 0.413 16 I N 0.871 121.383 120.570 -0.097 0.000 2.179 16 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 16 I C 2.134 178.206 176.117 -0.076 0.000 1.088 16 I CA 1.468 62.719 61.300 -0.081 0.000 1.357 16 I CB -0.467 37.501 38.000 -0.053 0.000 1.051 16 I HN 0.300 nan 8.210 nan 0.000 0.409 17 N N 0.763 119.419 118.700 -0.074 0.000 2.166 17 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 17 N C 1.888 177.352 175.510 -0.076 0.000 1.019 17 N CA 1.030 54.046 53.050 -0.056 0.000 0.856 17 N CB -0.384 38.090 38.487 -0.022 0.000 0.993 17 N HN 0.292 nan 8.380 nan 0.000 0.426 18 L N 0.466 121.591 121.223 -0.164 0.000 2.046 18 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 18 L C 2.071 178.929 176.870 -0.019 0.000 1.077 18 L CA 0.965 55.725 54.840 -0.135 0.000 0.747 18 L CB -0.414 41.495 42.059 -0.250 0.000 0.896 18 L HN 0.216 nan 8.230 nan 0.000 0.432 19 L N -0.482 120.724 121.223 -0.030 0.000 1.990 19 L HA -0.285 4.054 4.340 -0.001 0.000 0.213 19 L C 2.642 179.586 176.870 0.123 0.000 1.072 19 L CA 1.311 56.171 54.840 0.033 0.000 0.755 19 L CB -0.535 41.445 42.059 -0.133 0.000 0.889 19 L HN 0.193 nan 8.230 nan 0.000 0.432 20 K N 0.628 121.052 120.400 0.040 0.000 2.127 20 K HA -0.215 4.104 4.320 -0.001 0.000 0.208 20 K C 1.647 178.282 176.600 0.058 0.000 1.047 20 K CA 1.517 57.829 56.287 0.042 0.000 0.927 20 K CB -0.380 32.125 32.500 0.008 0.000 0.716 20 K HN 0.476 nan 8.250 nan 0.000 0.450 21 E N -1.210 119.021 120.200 0.051 0.000 2.465 21 E HA 0.187 4.536 4.350 -0.001 0.000 0.191 21 E C 0.655 177.287 176.600 0.054 0.000 1.053 21 E CA 0.364 56.788 56.400 0.040 0.000 0.869 21 E CB 0.286 29.999 29.700 0.021 0.000 0.977 21 E HN 0.389 nan 8.360 nan 0.000 0.483 22 G N 1.657 110.538 108.800 0.136 0.000 2.157 22 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 22 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 22 G C 0.085 175.057 174.900 0.119 0.000 0.979 22 G CA 0.191 45.344 45.100 0.088 0.000 0.650 22 G HN 0.194 nan 8.290 nan 0.000 0.529 23 K N -0.393 120.131 120.400 0.208 0.000 2.221 23 K HA 0.793 5.112 4.320 -0.001 0.000 0.243 23 K C 0.498 177.215 176.600 0.195 0.000 0.968 23 K CA -0.835 55.553 56.287 0.167 0.000 0.846 23 K CB 1.431 33.969 32.500 0.064 0.000 1.141 23 K HN 0.200 nan 8.250 nan 0.000 0.434 24 R N 0.900 121.489 120.500 0.148 0.000 2.873 24 R HA 0.318 4.657 4.340 -0.001 0.000 0.264 24 R C 0.843 177.166 176.300 0.038 0.000 1.026 24 R CA -0.825 55.322 56.100 0.077 0.000 1.002 24 R CB 0.748 31.109 30.300 0.101 0.000 1.174 24 R HN 0.438 nan 8.270 nan 0.000 0.488 25 I N 1.540 122.120 120.570 0.016 0.000 2.335 25 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 25 I C 1.292 177.439 176.117 0.051 0.000 1.129 25 I CA 1.771 63.096 61.300 0.041 0.000 1.402 25 I CB -0.350 37.677 38.000 0.044 0.000 1.069 25 I HN 0.651 nan 8.210 nan 0.000 0.424 26 D N -2.041 118.383 120.400 0.040 0.000 2.388 26 D HA -0.011 4.629 4.640 -0.001 0.000 0.221 26 D C 0.254 176.578 176.300 0.041 0.000 1.133 26 D CA 0.045 54.067 54.000 0.037 0.000 0.831 26 D CB -0.349 40.468 40.800 0.029 0.000 0.962 26 D HN 0.224 nan 8.370 nan 0.000 0.502 27 D N 0.177 120.605 120.400 0.047 0.000 3.059 27 D HA -0.183 4.457 4.640 -0.001 0.000 0.220 27 D C -0.067 176.265 176.300 0.053 0.000 1.169 27 D CA 0.513 54.541 54.000 0.048 0.000 0.902 27 D CB -0.973 39.849 40.800 0.037 0.000 1.116 27 D HN 0.476 nan 8.370 nan 0.000 0.417 28 R N 0.451 120.990 120.500 0.065 0.000 2.594 28 R HA 0.407 4.746 4.340 -0.001 0.000 0.272 28 R C 1.308 177.675 176.300 0.111 0.000 1.074 28 R CA 0.420 56.566 56.100 0.077 0.000 1.105 28 R CB 0.538 30.881 30.300 0.071 0.000 1.008 28 R HN 0.051 nan 8.270 nan 0.000 0.472 29 G N 1.071 109.927 108.800 0.092 0.000 2.636 29 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.246 29 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.246 29 G C 0.622 175.687 174.900 0.275 0.000 1.216 29 G CA -0.577 44.577 45.100 0.089 0.000 0.854 29 G HN 0.680 nan 8.290 nan 0.000 0.572 30 F N -0.938 119.050 119.950 0.063 0.000 2.408 30 F HA -0.053 4.473 4.527 -0.001 0.000 0.300 30 F C 2.209 178.090 175.800 0.136 0.000 1.090 30 F CA 0.778 58.833 58.000 0.093 0.000 1.427 30 F CB 0.259 39.324 39.000 0.108 0.000 1.070 30 F HN 0.465 nan 8.300 nan 0.000 0.549 31 E N -0.698 119.684 120.200 0.304 0.000 2.526 31 E HA 0.035 4.384 4.350 -0.001 0.000 0.208 31 E C -0.470 176.229 176.600 0.166 0.000 0.997 31 E CA -0.242 56.307 56.400 0.247 0.000 0.961 31 E CB 0.290 30.147 29.700 0.262 0.000 1.030 31 E HN 0.200 nan 8.360 nan 0.000 0.483 32 D N 0.418 120.898 120.400 0.134 0.000 2.302 32 D HA 0.123 4.763 4.640 -0.001 0.000 0.248 32 D C -0.472 175.873 176.300 0.076 0.000 1.094 32 D CA 0.150 54.225 54.000 0.124 0.000 0.897 32 D CB 0.575 41.435 40.800 0.100 0.000 1.200 32 D HN -0.061 nan 8.370 nan 0.000 0.429 33 Y N 0.840 121.149 120.300 0.014 0.000 2.354 33 Y HA 0.268 4.818 4.550 -0.001 0.000 0.322 33 Y C 1.108 177.015 175.900 0.011 0.000 1.253 33 Y CA -0.336 57.763 58.100 -0.001 0.000 1.272 33 Y CB 0.813 39.264 38.460 -0.014 0.000 1.255 33 Y HN 0.094 nan 8.280 nan 0.000 0.500 34 R N 2.113 122.688 120.500 0.125 0.000 2.801 34 R HA 0.214 4.553 4.340 -0.001 0.000 0.273 34 R C -2.489 173.884 176.300 0.122 0.000 1.080 34 R CA -1.412 54.745 56.100 0.095 0.000 1.197 34 R CB -0.715 29.622 30.300 0.060 0.000 1.109 34 R HN 0.362 nan 8.270 nan 0.000 0.535 35 P HA -0.012 nan 4.420 nan 0.000 0.264 35 P C -0.577 176.762 177.300 0.065 0.000 1.183 35 P CA 0.658 63.797 63.100 0.065 0.000 0.763 35 P CB 0.352 32.080 31.700 0.045 0.000 0.807 36 I N 2.819 123.418 120.570 0.048 0.000 2.377 36 I HA 0.309 4.478 4.170 -0.001 0.000 0.293 36 I C 0.625 176.754 176.117 0.018 0.000 0.987 36 I CA -0.424 60.895 61.300 0.031 0.000 1.185 36 I CB 1.420 39.416 38.000 -0.007 0.000 1.341 36 I HN 0.218 nan 8.210 nan 0.000 0.455 37 E N 6.913 127.125 120.200 0.020 0.000 2.216 37 E HA 0.550 4.900 4.350 -0.001 0.000 0.260 37 E C -1.201 175.407 176.600 0.012 0.000 0.880 37 E CA -0.526 55.884 56.400 0.016 0.000 0.765 37 E CB 2.781 32.493 29.700 0.021 0.000 1.174 37 E HN 0.454 nan 8.360 nan 0.000 0.417 38 I N 2.338 122.911 120.570 0.005 0.000 2.406 38 I HA 0.348 4.517 4.170 -0.001 0.000 0.290 38 I C -0.321 175.799 176.117 0.006 0.000 0.999 38 I CA -0.487 60.815 61.300 0.004 0.000 1.124 38 I CB 1.831 39.828 38.000 -0.006 0.000 1.289 38 I HN 0.415 nan 8.210 nan 0.000 0.441 39 E N 5.489 125.695 120.200 0.009 0.000 2.274 39 E HA 0.512 4.861 4.350 -0.001 0.000 0.269 39 E C -1.881 174.724 176.600 0.009 0.000 0.891 39 E CA -0.483 55.922 56.400 0.009 0.000 0.784 39 E CB 2.687 32.393 29.700 0.010 0.000 1.225 39 E HN 0.332 nan 8.360 nan 0.000 0.412 40 V N 2.775 122.694 119.914 0.007 0.000 2.732 40 V HA 0.626 4.745 4.120 -0.001 0.000 0.310 40 V C 0.971 177.069 176.094 0.007 0.000 1.053 40 V CA 0.834 63.138 62.300 0.007 0.000 0.957 40 V CB 1.648 33.474 31.823 0.005 0.000 1.018 40 V HN 1.028 nan 8.190 nan 0.000 0.452 41 G N 2.589 111.393 108.800 0.007 0.000 2.143 41 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.249 41 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.249 41 G C 0.543 175.445 174.900 0.004 0.000 0.981 41 G CA 0.733 45.837 45.100 0.005 0.000 0.665 41 G HN 1.459 nan 8.290 nan 0.000 0.528 42 V N -2.175 117.742 119.914 0.005 0.000 2.951 42 V HA 0.381 4.501 4.120 -0.001 0.000 0.255 42 V C 1.188 177.282 176.094 -0.001 0.000 1.088 42 V CA 0.840 63.142 62.300 0.004 0.000 1.109 42 V CB -0.107 31.721 31.823 0.007 0.000 0.724 42 V HN 0.347 nan 8.190 nan 0.000 0.471 43 I N 3.006 123.575 120.570 -0.002 0.000 2.361 43 I HA 0.322 4.492 4.170 -0.001 0.000 0.282 43 I C 1.422 177.536 176.117 -0.006 0.000 1.075 43 I CA -0.496 60.798 61.300 -0.009 0.000 1.205 43 I CB 0.813 38.803 38.000 -0.016 0.000 1.406 43 I HN 0.368 nan 8.210 nan 0.000 0.481 44 E N 5.560 125.757 120.200 -0.006 0.000 2.118 44 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 44 E C 1.122 177.720 176.600 -0.004 0.000 0.992 44 E CA 1.241 57.639 56.400 -0.003 0.000 0.804 44 E CB -0.074 29.624 29.700 -0.003 0.000 0.741 44 E HN 0.528 nan 8.360 nan 0.000 0.458 45 K N 0.953 121.348 120.400 -0.008 0.000 2.283 45 K HA 0.086 4.405 4.320 -0.001 0.000 0.202 45 K C 1.164 177.760 176.600 -0.007 0.000 1.048 45 K CA 0.630 56.912 56.287 -0.009 0.000 0.948 45 K CB -0.007 32.484 32.500 -0.015 0.000 0.742 45 K HN 0.117 nan 8.250 nan 0.000 0.458 46 A N 1.185 124.001 122.820 -0.006 0.000 2.313 46 A HA 0.074 4.394 4.320 -0.001 0.000 0.261 46 A C 0.653 178.243 177.584 0.009 0.000 1.090 46 A CA -0.260 51.778 52.037 0.002 0.000 0.807 46 A CB 0.445 19.446 19.000 0.003 0.000 1.055 46 A HN 0.053 nan 8.150 nan 0.000 0.492 47 E N -0.206 120.005 120.200 0.019 0.000 2.158 47 E HA 0.230 4.579 4.350 -0.001 0.000 0.191 47 E C 0.853 177.464 176.600 0.018 0.000 0.982 47 E CA 1.410 57.822 56.400 0.020 0.000 0.823 47 E CB 0.113 29.831 29.700 0.030 0.000 0.766 47 E HN 0.816 nan 8.360 nan 0.000 0.468 48 G N -0.963 107.849 108.800 0.020 0.000 2.718 48 G HA2 0.563 4.523 3.960 -0.001 0.000 0.295 48 G HA3 0.563 4.523 3.960 -0.001 0.000 0.295 48 G C -1.169 173.742 174.900 0.018 0.000 1.421 48 G CA -0.219 44.892 45.100 0.018 0.000 0.902 48 G HN 0.119 nan 8.290 nan 0.000 0.501 49 S N -1.300 114.409 115.700 0.015 0.000 2.567 49 S HA 0.908 5.378 4.470 -0.001 0.000 0.270 49 S C -0.854 173.755 174.600 0.015 0.000 1.152 49 S CA -0.199 58.010 58.200 0.016 0.000 0.835 49 S CB 1.599 64.805 63.200 0.010 0.000 1.115 49 S HN 2.441 nan 8.310 nan 0.000 0.459 50 A N 0.909 123.740 122.820 0.019 0.000 2.488 50 A HA 0.739 5.059 4.320 -0.001 0.000 0.295 50 A C -1.612 175.986 177.584 0.024 0.000 1.045 50 A CA -0.615 51.433 52.037 0.018 0.000 0.703 50 A CB 1.468 20.478 19.000 0.016 0.000 1.271 50 A HN 1.395 nan 8.150 nan 0.000 0.400 51 L N 3.031 124.267 121.223 0.023 0.000 2.272 51 L HA 0.747 5.086 4.340 -0.001 0.000 0.289 51 L C -1.030 175.857 176.870 0.028 0.000 1.032 51 L CA -0.180 54.678 54.840 0.029 0.000 0.810 51 L CB 1.416 43.491 42.059 0.027 0.000 1.205 51 L HN 0.455 nan 8.230 nan 0.000 0.422 52 V N 5.339 125.274 119.914 0.034 0.000 2.531 52 V HA 0.509 4.629 4.120 -0.001 0.000 0.301 52 V C -0.457 175.663 176.094 0.043 0.000 1.034 52 V CA -0.836 61.484 62.300 0.033 0.000 0.865 52 V CB 1.845 33.685 31.823 0.028 0.000 0.995 52 V HN 0.663 nan 8.190 nan 0.000 0.424 53 K N 4.799 125.224 120.400 0.042 0.000 2.358 53 K HA 0.607 4.927 4.320 -0.001 0.000 0.260 53 K C -1.525 175.111 176.600 0.061 0.000 0.956 53 K CA -0.791 55.526 56.287 0.050 0.000 0.834 53 K CB 2.044 34.570 32.500 0.042 0.000 1.102 53 K HN 0.315 nan 8.250 nan 0.000 0.431 54 L N 3.220 124.489 121.223 0.078 0.000 2.283 54 L HA 0.291 4.630 4.340 -0.001 0.000 0.281 54 L C 0.970 177.889 176.870 0.081 0.000 1.033 54 L CA 0.794 55.697 54.840 0.106 0.000 0.848 54 L CB 0.502 42.641 42.059 0.133 0.000 1.226 54 L HN 0.980 nan 8.230 nan 0.000 0.429 55 G N 3.000 111.842 108.800 0.071 0.000 2.634 55 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.309 55 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.309 55 G C 1.024 175.950 174.900 0.043 0.000 1.265 55 G CA 0.437 45.568 45.100 0.050 0.000 0.998 55 G HN 0.475 nan 8.290 nan 0.000 0.551 56 S N 0.760 116.480 115.700 0.034 0.000 2.562 56 S HA 0.209 4.679 4.470 -0.001 0.000 0.221 56 S C 1.184 175.810 174.600 0.044 0.000 0.975 56 S CA 1.188 59.406 58.200 0.030 0.000 0.918 56 S CB -0.035 63.173 63.200 0.012 0.000 0.772 56 S HN 0.797 nan 8.310 nan 0.000 0.531 57 T N 3.671 118.261 114.554 0.061 0.000 2.829 57 T HA 0.128 4.477 4.350 -0.001 0.000 0.293 57 T C -0.108 174.641 174.700 0.083 0.000 0.970 57 T CA 0.481 62.637 62.100 0.093 0.000 1.168 57 T CB 0.271 69.210 68.868 0.119 0.000 0.911 57 T HN 0.306 nan 8.240 nan 0.000 0.535 58 Q N 2.017 121.870 119.800 0.088 0.000 2.321 58 Q HA 0.620 4.959 4.340 -0.001 0.000 0.270 58 Q C -0.886 175.165 176.000 0.086 0.000 1.032 58 Q CA -0.908 54.941 55.803 0.077 0.000 0.784 58 Q CB 2.592 31.370 28.738 0.068 0.000 1.264 58 Q HN 0.580 nan 8.270 nan 0.000 0.448 59 V N 1.491 121.449 119.914 0.074 0.000 2.709 59 V HA 0.613 4.733 4.120 -0.001 0.000 0.308 59 V C -1.478 174.659 176.094 0.073 0.000 1.062 59 V CA -0.822 61.524 62.300 0.076 0.000 0.901 59 V CB 1.895 33.754 31.823 0.061 0.000 1.003 59 V HN 0.777 nan 8.190 nan 0.000 0.425 60 L N 5.737 127.016 121.223 0.094 0.000 2.287 60 L HA 0.704 5.043 4.340 -0.001 0.000 0.287 60 L C -0.848 176.074 176.870 0.087 0.000 1.022 60 L CA -0.583 54.306 54.840 0.082 0.000 0.814 60 L CB 1.795 43.906 42.059 0.087 0.000 1.217 60 L HN 0.708 nan 8.230 nan 0.000 0.420 61 V N 3.643 123.592 119.914 0.058 0.000 2.513 61 V HA 0.659 4.779 4.120 -0.001 0.000 0.299 61 V C 0.493 176.611 176.094 0.041 0.000 1.035 61 V CA -0.515 61.818 62.300 0.055 0.000 0.889 61 V CB 1.731 33.580 31.823 0.043 0.000 0.988 61 V HN 0.874 nan 8.190 nan 0.000 0.440 62 G N 4.242 113.068 108.800 0.044 0.000 2.461 62 G HA2 0.677 4.637 3.960 -0.001 0.000 0.323 62 G HA3 0.677 4.637 3.960 -0.001 0.000 0.323 62 G C -1.049 173.881 174.900 0.050 0.000 1.229 62 G CA -0.526 44.593 45.100 0.032 0.000 0.941 62 G HN 0.411 nan 8.290 nan 0.000 0.477 63 I N 2.044 122.642 120.570 0.046 0.000 2.321 63 I HA 0.435 4.604 4.170 -0.001 0.000 0.291 63 I C -0.372 175.789 176.117 0.073 0.000 0.998 63 I CA -1.091 60.248 61.300 0.065 0.000 1.227 63 I CB 1.405 39.432 38.000 0.046 0.000 1.368 63 I HN 0.157 nan 8.210 nan 0.000 0.466 64 K N 4.521 124.996 120.400 0.126 0.000 2.324 64 K HA 0.621 4.941 4.320 -0.001 0.000 0.253 64 K C -0.168 176.578 176.600 0.242 0.000 0.932 64 K CA -0.530 55.838 56.287 0.136 0.000 0.799 64 K CB 2.713 35.261 32.500 0.081 0.000 1.154 64 K HN 0.760 nan 8.250 nan 0.000 0.425 65 T N -1.671 112.985 114.554 0.169 0.000 2.893 65 T HA 0.760 5.110 4.350 -0.001 0.000 0.291 65 T C -0.033 174.755 174.700 0.147 0.000 1.028 65 T CA -0.620 61.572 62.100 0.153 0.000 0.995 65 T CB 1.570 70.476 68.868 0.064 0.000 1.051 65 T HN 0.540 nan 8.240 nan 0.000 0.470 66 S N 1.635 117.424 115.700 0.149 0.000 2.776 66 S HA 0.775 5.245 4.470 -0.001 0.000 0.292 66 S C -1.277 173.355 174.600 0.054 0.000 1.187 66 S CA -1.183 57.082 58.200 0.107 0.000 0.834 66 S CB 0.864 64.159 63.200 0.157 0.000 1.199 66 S HN 0.798 nan 8.310 nan 0.000 0.514 67 L N 0.715 121.959 121.223 0.034 0.000 2.317 67 L HA 0.840 5.180 4.340 -0.001 0.000 0.281 67 L C 0.562 177.428 176.870 -0.007 0.000 1.024 67 L CA -0.346 54.496 54.840 0.003 0.000 0.810 67 L CB 1.619 43.680 42.059 0.004 0.000 1.240 67 L HN 1.110 nan 8.230 nan 0.000 0.427 68 G N 1.556 110.330 108.800 -0.044 0.000 2.682 68 G HA2 0.367 4.326 3.960 -0.001 0.000 0.303 68 G HA3 0.367 4.326 3.960 -0.001 0.000 0.303 68 G C -1.613 173.228 174.900 -0.098 0.000 1.341 68 G CA -0.574 44.490 45.100 -0.060 0.000 0.784 68 G HN 0.476 nan 8.290 nan 0.000 0.497 69 E N 1.399 121.530 120.200 -0.116 0.000 2.338 69 E HA 0.318 4.668 4.350 -0.001 0.000 0.272 69 E C -1.794 174.671 176.600 -0.225 0.000 1.029 69 E CA -1.159 55.162 56.400 -0.132 0.000 0.872 69 E CB 1.459 31.099 29.700 -0.100 0.000 1.015 69 E HN 0.245 nan 8.360 nan 0.000 0.417 70 P HA 0.097 nan 4.420 nan 0.000 0.279 70 P C -0.721 176.433 177.300 -0.243 0.000 1.282 70 P CA -0.366 62.588 63.100 -0.244 0.000 0.788 70 P CB 0.507 32.138 31.700 -0.114 0.000 1.139 71 F N -0.194 119.737 119.950 -0.032 0.000 2.443 71 F HA 0.183 4.710 4.527 -0.000 0.000 0.353 71 F C -0.902 174.884 175.800 -0.023 0.000 1.101 71 F CA -1.606 56.379 58.000 -0.026 0.000 1.226 71 F CB -0.895 38.088 39.000 -0.028 0.000 1.140 71 F HN 0.278 nan 8.300 nan 0.000 0.557 72 P HA -0.266 nan 4.420 nan 0.000 0.219 72 P C 1.012 178.352 177.300 0.067 0.000 1.158 72 P CA 2.123 65.277 63.100 0.090 0.000 0.895 72 P CB 0.058 31.806 31.700 0.080 0.000 0.792 73 D N -1.877 118.570 120.400 0.078 0.000 2.249 73 D HA -0.045 4.595 4.640 -0.001 0.000 0.205 73 D C 0.549 176.875 176.300 0.044 0.000 0.962 73 D CA 1.052 55.078 54.000 0.043 0.000 0.860 73 D CB -0.861 39.951 40.800 0.021 0.000 0.955 73 D HN 0.258 nan 8.370 nan 0.000 0.505 74 T N -0.876 113.723 114.554 0.076 0.000 3.331 74 T HA 0.316 4.666 4.350 -0.001 0.000 0.381 74 T C -2.212 172.511 174.700 0.039 0.000 1.656 74 T CA -1.488 60.647 62.100 0.058 0.000 1.453 74 T CB 1.853 70.771 68.868 0.083 0.000 1.066 74 T HN -0.157 nan 8.240 nan 0.000 0.655 75 P HA 0.095 nan 4.420 nan 0.000 0.236 75 P C 0.381 177.666 177.300 -0.025 0.000 1.177 75 P CA 0.305 63.399 63.100 -0.011 0.000 0.773 75 P CB 0.240 31.932 31.700 -0.013 0.000 0.878 76 N N -0.243 118.447 118.700 -0.017 0.000 2.389 76 N HA 0.263 5.003 4.740 -0.001 0.000 0.260 76 N C 0.020 175.518 175.510 -0.021 0.000 1.191 76 N CA 0.063 53.098 53.050 -0.025 0.000 0.885 76 N CB 0.327 38.801 38.487 -0.023 0.000 1.162 76 N HN 0.230 nan 8.380 nan 0.000 0.512 77 M N -0.210 119.379 119.600 -0.018 0.000 2.457 77 M HA 0.357 4.837 4.480 -0.001 0.000 0.300 77 M C 0.474 176.751 176.300 -0.038 0.000 1.141 77 M CA -0.745 54.545 55.300 -0.017 0.000 0.901 77 M CB 2.526 35.131 32.600 0.009 0.000 1.687 77 M HN -0.071 nan 8.290 nan 0.000 0.449 78 G N 1.117 109.888 108.800 -0.047 0.000 2.651 78 G HA2 0.504 4.464 3.960 -0.001 0.000 0.260 78 G HA3 0.504 4.464 3.960 -0.001 0.000 0.260 78 G C -0.856 173.996 174.900 -0.080 0.000 1.216 78 G CA -0.433 44.623 45.100 -0.074 0.000 0.913 78 G HN 0.501 nan 8.290 nan 0.000 0.535 79 V N 1.092 120.925 119.914 -0.134 0.000 2.459 79 V HA 0.552 4.672 4.120 -0.001 0.000 0.295 79 V C 0.113 176.114 176.094 -0.155 0.000 1.029 79 V CA -0.515 61.695 62.300 -0.150 0.000 0.874 79 V CB 1.536 33.172 31.823 -0.311 0.000 0.985 79 V HN 0.768 nan 8.190 nan 0.000 0.438 80 M N 4.206 123.755 119.600 -0.085 0.000 2.326 80 M HA 0.616 5.096 4.480 -0.001 0.000 0.306 80 M C -1.032 175.222 176.300 -0.076 0.000 1.054 80 M CA -0.079 55.160 55.300 -0.101 0.000 0.922 80 M CB 2.015 34.584 32.600 -0.052 0.000 1.632 80 M HN 0.724 nan 8.290 nan 0.000 0.436 81 T N 3.065 117.547 114.554 -0.120 0.000 2.991 81 T HA 0.602 4.952 4.350 -0.001 0.000 0.303 81 T C -1.352 173.358 174.700 0.016 0.000 1.015 81 T CA -0.258 61.813 62.100 -0.048 0.000 1.007 81 T CB 1.333 70.158 68.868 -0.071 0.000 1.034 81 T HN 0.740 nan 8.240 nan 0.000 0.446 82 T N 5.530 120.104 114.554 0.033 0.000 2.812 82 T HA 0.526 4.875 4.350 -0.001 0.000 0.282 82 T C -0.647 174.078 174.700 0.043 0.000 0.990 82 T CA -0.820 61.304 62.100 0.039 0.000 0.960 82 T CB 0.855 69.732 68.868 0.016 0.000 0.948 82 T HN 0.604 nan 8.240 nan 0.000 0.438 83 N N 2.285 121.016 118.700 0.053 0.000 2.295 83 N HA 0.477 5.217 4.740 -0.001 0.000 0.293 83 N C -1.581 173.937 175.510 0.014 0.000 1.040 83 N CA -0.423 52.649 53.050 0.036 0.000 0.840 83 N CB 2.130 40.653 38.487 0.060 0.000 1.468 83 N HN 0.265 nan 8.380 nan 0.000 0.478 84 V N 3.002 122.900 119.914 -0.026 0.000 2.384 84 V HA 0.289 4.409 4.120 -0.001 0.000 0.287 84 V C -0.356 175.669 176.094 -0.115 0.000 1.020 84 V CA -0.662 61.598 62.300 -0.066 0.000 0.850 84 V CB 1.391 33.160 31.823 -0.090 0.000 0.987 84 V HN 0.557 nan 8.190 nan 0.000 0.436 85 E N 4.694 124.804 120.200 -0.150 0.000 2.046 85 E HA 0.279 4.628 4.350 -0.001 0.000 0.279 85 E C -0.804 175.585 176.600 -0.351 0.000 0.989 85 E CA -0.830 55.418 56.400 -0.253 0.000 0.798 85 E CB 1.706 31.215 29.700 -0.318 0.000 1.086 85 E HN 0.326 nan 8.360 nan 0.000 0.399 86 L N 4.335 125.301 121.223 -0.428 0.000 2.404 86 L HA 0.033 4.372 4.340 -0.001 0.000 0.277 86 L C 0.227 176.858 176.870 -0.400 0.000 1.184 86 L CA -0.308 54.090 54.840 -0.737 0.000 1.013 86 L CB -0.410 40.808 42.059 -1.403 0.000 1.318 86 L HN 0.216 nan 8.230 nan 0.000 0.435 87 V N 2.568 122.415 119.914 -0.112 0.000 2.637 87 V HA 0.224 4.344 4.120 -0.001 0.000 0.296 87 V C -1.317 174.925 176.094 0.246 0.000 1.046 87 V CA -1.227 61.081 62.300 0.013 0.000 1.066 87 V CB 0.374 32.171 31.823 -0.044 0.000 0.968 87 V HN 0.479 nan 8.190 nan 0.000 0.483 88 P HA -0.180 nan 4.420 nan 0.000 0.220 88 P C 1.314 178.696 177.300 0.136 0.000 1.142 88 P CA 1.434 64.648 63.100 0.189 0.000 0.801 88 P CB -0.102 31.661 31.700 0.105 0.000 0.764 89 L N -3.186 118.113 121.223 0.126 0.000 2.307 89 L HA 0.285 4.625 4.340 -0.001 0.000 0.211 89 L C 2.137 179.045 176.870 0.064 0.000 1.099 89 L CA 1.579 56.467 54.840 0.080 0.000 0.816 89 L CB -2.005 40.102 42.059 0.081 0.000 0.952 89 L HN -0.183 nan 8.230 nan 0.000 0.455 90 A N -0.746 122.147 122.820 0.122 0.000 1.972 90 A HA 0.118 4.438 4.320 -0.001 0.000 0.219 90 A C 1.421 178.912 177.584 -0.155 0.000 1.169 90 A CA 1.270 53.364 52.037 0.094 0.000 0.635 90 A CB -0.515 18.697 19.000 0.354 0.000 0.810 90 A HN 0.565 nan 8.150 nan 0.000 0.446 91 S N -2.998 112.513 115.700 -0.315 0.000 2.543 91 S HA 0.484 4.954 4.470 -0.001 0.000 0.274 91 S C -2.757 171.666 174.600 -0.294 0.000 1.149 91 S CA -0.630 57.252 58.200 -0.531 0.000 0.866 91 S CB 1.500 63.872 63.200 -1.379 0.000 1.111 91 S HN -0.066 nan 8.310 nan 0.000 0.457 92 P HA 0.040 nan 4.420 nan 0.000 0.229 92 P C 1.289 178.554 177.300 -0.058 0.000 1.160 92 P CA 1.139 64.181 63.100 -0.096 0.000 0.777 92 P CB -0.347 31.307 31.700 -0.077 0.000 0.814 93 T N -4.720 109.764 114.554 -0.116 0.000 3.113 93 T HA 0.064 4.414 4.350 -0.001 0.000 0.256 93 T C 0.478 175.355 174.700 0.295 0.000 1.131 93 T CA -0.042 62.082 62.100 0.040 0.000 1.074 93 T CB -0.903 67.995 68.868 0.050 0.000 0.944 93 T HN -0.029 nan 8.240 nan 0.000 0.516 94 F N 1.663 121.634 119.950 0.034 0.000 2.394 94 F HA 0.520 5.046 4.527 -0.001 0.000 0.340 94 F C 0.752 176.557 175.800 0.008 0.000 1.105 94 F CA -1.349 56.662 58.000 0.017 0.000 1.124 94 F CB 1.094 40.101 39.000 0.012 0.000 1.145 94 F HN 0.087 nan 8.300 nan 0.000 0.505 95 E N 3.239 123.554 120.200 0.191 0.000 2.277 95 E HA 0.313 4.662 4.350 -0.001 0.000 0.266 95 E C -2.428 174.208 176.600 0.059 0.000 0.901 95 E CA -2.130 54.331 56.400 0.102 0.000 0.782 95 E CB 1.991 31.734 29.700 0.071 0.000 1.228 95 E HN 0.283 nan 8.360 nan 0.000 0.424 96 P HA 0.177 nan 4.420 nan 0.000 0.265 96 P C -0.041 177.266 177.300 0.011 0.000 1.193 96 P CA 0.285 63.401 63.100 0.026 0.000 0.765 96 P CB 0.720 32.435 31.700 0.026 0.000 0.823 97 G N 2.809 111.608 108.800 -0.002 0.000 2.346 97 G HA2 0.151 4.111 3.960 -0.001 0.000 0.294 97 G HA3 0.151 4.111 3.960 -0.001 0.000 0.294 97 G C -3.062 171.825 174.900 -0.022 0.000 1.294 97 G CA -0.874 44.222 45.100 -0.007 0.000 0.962 97 G HN 0.583 nan 8.290 nan 0.000 0.508 98 P HA 0.410 nan 4.420 nan 0.000 0.270 98 P C -2.500 174.774 177.300 -0.042 0.000 1.223 98 P CA -0.613 62.472 63.100 -0.025 0.000 0.785 98 P CB -0.656 31.035 31.700 -0.015 0.000 0.923 99 P HA -0.036 nan 4.420 nan 0.000 0.263 99 P C 0.183 177.444 177.300 -0.066 0.000 1.175 99 P CA 0.536 63.591 63.100 -0.076 0.000 0.761 99 P CB 0.255 31.916 31.700 -0.064 0.000 0.794 100 D N 1.795 122.143 120.400 -0.086 0.000 2.478 100 D HA 0.002 4.641 4.640 -0.001 0.000 0.274 100 D C 0.990 177.257 176.300 -0.056 0.000 1.234 100 D CA -0.429 53.537 54.000 -0.057 0.000 1.069 100 D CB 0.415 41.186 40.800 -0.049 0.000 1.113 100 D HN 0.535 nan 8.370 nan 0.000 0.571 101 E N -0.234 119.944 120.200 -0.036 0.000 2.268 101 E HA -0.196 4.154 4.350 -0.001 0.000 0.195 101 E C 1.967 178.543 176.600 -0.039 0.000 0.995 101 E CA 0.530 56.912 56.400 -0.030 0.000 0.836 101 E CB -0.126 29.566 29.700 -0.013 0.000 0.763 101 E HN 0.318 nan 8.360 nan 0.000 0.491 102 R N 0.508 120.977 120.500 -0.051 0.000 2.075 102 R HA -0.023 4.316 4.340 -0.001 0.000 0.232 102 R C 2.412 178.650 176.300 -0.105 0.000 1.126 102 R CA 1.406 57.468 56.100 -0.064 0.000 0.963 102 R CB -0.233 30.032 30.300 -0.059 0.000 0.858 102 R HN 0.302 nan 8.270 nan 0.000 0.435 103 A N 0.524 123.259 122.820 -0.141 0.000 1.929 103 A HA -0.085 4.235 4.320 -0.001 0.000 0.216 103 A C 2.052 179.578 177.584 -0.097 0.000 1.176 103 A CA 0.986 52.928 52.037 -0.159 0.000 0.628 103 A CB -0.333 18.555 19.000 -0.187 0.000 0.816 103 A HN 0.211 nan 8.150 nan 0.000 0.444 104 I N -0.418 120.109 120.570 -0.071 0.000 2.202 104 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 104 I C 2.604 178.697 176.117 -0.040 0.000 1.091 104 I CA 1.840 63.112 61.300 -0.047 0.000 1.368 104 I CB -0.239 37.739 38.000 -0.036 0.000 1.058 104 I HN 0.581 nan 8.210 nan 0.000 0.410 105 E N 1.416 121.593 120.200 -0.039 0.000 2.106 105 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 105 E C 2.337 178.918 176.600 -0.032 0.000 0.984 105 E CA 1.058 57.440 56.400 -0.029 0.000 0.806 105 E CB -0.046 29.641 29.700 -0.021 0.000 0.750 105 E HN 0.434 nan 8.360 nan 0.000 0.458 106 L N 0.843 122.040 121.223 -0.045 0.000 2.017 106 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 106 L C 2.788 179.637 176.870 -0.036 0.000 1.073 106 L CA 1.314 56.127 54.840 -0.044 0.000 0.745 106 L CB -0.545 41.474 42.059 -0.066 0.000 0.894 106 L HN 0.226 nan 8.230 nan 0.000 0.432 107 A N -0.047 122.750 122.820 -0.040 0.000 1.892 107 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 107 A C 2.433 180.006 177.584 -0.018 0.000 1.188 107 A CA 1.844 53.865 52.037 -0.026 0.000 0.631 107 A CB -0.533 18.453 19.000 -0.024 0.000 0.822 107 A HN 0.328 nan 8.150 nan 0.000 0.447 108 R N -0.846 119.642 120.500 -0.021 0.000 2.073 108 R HA -0.053 4.287 4.340 -0.001 0.000 0.229 108 R C 2.115 178.404 176.300 -0.018 0.000 1.120 108 R CA 1.414 57.503 56.100 -0.019 0.000 0.967 108 R CB -0.519 29.769 30.300 -0.021 0.000 0.862 108 R HN 0.426 nan 8.270 nan 0.000 0.436 109 V N 1.523 121.426 119.914 -0.019 0.000 2.295 109 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 109 V C 2.313 178.397 176.094 -0.017 0.000 1.049 109 V CA 1.480 63.769 62.300 -0.018 0.000 1.024 109 V CB -0.439 31.373 31.823 -0.018 0.000 0.648 109 V HN 0.236 nan 8.190 nan 0.000 0.447 110 I N 0.433 120.994 120.570 -0.016 0.000 2.286 110 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 110 I C 2.445 178.555 176.117 -0.010 0.000 1.115 110 I CA 1.659 62.951 61.300 -0.012 0.000 1.392 110 I CB -1.320 36.674 38.000 -0.009 0.000 1.065 110 I HN 0.471 nan 8.210 nan 0.000 0.418 111 D N 0.910 121.304 120.400 -0.010 0.000 2.117 111 D HA -0.247 4.393 4.640 -0.001 0.000 0.197 111 D C 2.322 178.615 176.300 -0.012 0.000 0.987 111 D CA 1.248 55.242 54.000 -0.009 0.000 0.829 111 D CB 0.282 41.077 40.800 -0.009 0.000 0.961 111 D HN 0.256 nan 8.370 nan 0.000 0.460 112 R N -0.019 120.472 120.500 -0.014 0.000 2.062 112 R HA -0.055 4.284 4.340 -0.001 0.000 0.231 112 R C 2.537 178.828 176.300 -0.015 0.000 1.136 112 R CA 1.789 57.880 56.100 -0.016 0.000 0.948 112 R CB -0.765 29.525 30.300 -0.017 0.000 0.845 112 R HN 0.162 nan 8.270 nan 0.000 0.430 113 G N 0.892 109.683 108.800 -0.015 0.000 2.469 113 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 113 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 113 G C 1.424 176.318 174.900 -0.011 0.000 1.136 113 G CA 1.311 46.402 45.100 -0.015 0.000 0.759 113 G HN 0.330 nan 8.290 nan 0.000 0.562 114 I N -0.043 120.521 120.570 -0.011 0.000 2.193 114 I HA -0.067 4.103 4.170 -0.001 0.000 0.240 114 I C 2.795 178.905 176.117 -0.011 0.000 1.084 114 I CA 1.243 62.537 61.300 -0.009 0.000 1.365 114 I CB -0.250 37.745 38.000 -0.008 0.000 1.064 114 I HN 0.117 nan 8.210 nan 0.000 0.410 115 R N 0.954 121.447 120.500 -0.012 0.000 2.096 115 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 115 R C 1.854 178.145 176.300 -0.015 0.000 1.127 115 R CA 1.419 57.511 56.100 -0.013 0.000 0.968 115 R CB -0.008 30.284 30.300 -0.013 0.000 0.861 115 R HN 0.291 nan 8.270 nan 0.000 0.440 116 E N 0.147 120.338 120.200 -0.015 0.000 2.318 116 E HA -0.041 4.309 4.350 -0.001 0.000 0.193 116 E C 1.744 178.332 176.600 -0.020 0.000 0.998 116 E CA 1.071 57.461 56.400 -0.016 0.000 0.859 116 E CB 0.493 30.185 29.700 -0.013 0.000 0.812 116 E HN 0.461 nan 8.360 nan 0.000 0.492 117 S N 0.578 116.268 115.700 -0.017 0.000 2.528 117 S HA 0.018 4.488 4.470 -0.001 0.000 0.219 117 S C 0.724 175.308 174.600 -0.027 0.000 0.985 117 S CA -0.103 58.085 58.200 -0.020 0.000 0.914 117 S CB -0.169 63.030 63.200 -0.003 0.000 0.776 117 S HN 0.111 nan 8.310 nan 0.000 0.526 118 K N 0.345 120.732 120.400 -0.022 0.000 3.096 118 K HA -0.211 4.109 4.320 -0.001 0.000 0.266 118 K C 1.031 177.621 176.600 -0.016 0.000 1.043 118 K CA 0.480 56.754 56.287 -0.021 0.000 0.758 118 K CB -2.321 30.164 32.500 -0.026 0.000 1.260 118 K HN 0.556 nan 8.250 nan 0.000 0.481 119 A N 0.520 123.333 122.820 -0.012 0.000 1.930 119 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 119 A C 1.097 178.676 177.584 -0.008 0.000 1.175 119 A CA 0.780 52.812 52.037 -0.007 0.000 0.627 119 A CB 0.189 19.187 19.000 -0.004 0.000 0.815 119 A HN 0.397 nan 8.150 nan 0.000 0.443 120 L N 1.392 122.608 121.223 -0.011 0.000 2.264 120 L HA 0.236 4.575 4.340 -0.001 0.000 0.287 120 L C -0.803 176.058 176.870 -0.015 0.000 1.039 120 L CA -0.578 54.254 54.840 -0.013 0.000 0.829 120 L CB 0.661 42.711 42.059 -0.016 0.000 1.211 120 L HN 0.227 nan 8.230 nan 0.000 0.427 121 N N 5.067 123.758 118.700 -0.015 0.000 2.402 121 N HA 0.090 4.829 4.740 -0.001 0.000 0.259 121 N C 0.889 176.388 175.510 -0.018 0.000 1.167 121 N CA -0.026 53.015 53.050 -0.016 0.000 0.949 121 N CB 0.899 39.378 38.487 -0.015 0.000 1.212 121 N HN 0.667 nan 8.380 nan 0.000 0.493 122 L N 2.423 123.635 121.223 -0.019 0.000 2.291 122 L HA -0.026 4.313 4.340 -0.001 0.000 0.214 122 L C 1.603 178.459 176.870 -0.023 0.000 1.120 122 L CA 0.770 55.597 54.840 -0.022 0.000 0.799 122 L CB -0.054 41.996 42.059 -0.016 0.000 0.925 122 L HN 0.518 nan 8.230 nan 0.000 0.446 123 E N 0.531 120.719 120.200 -0.019 0.000 2.274 123 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 123 E C 1.123 177.710 176.600 -0.022 0.000 0.996 123 E CA 0.660 57.048 56.400 -0.020 0.000 0.840 123 E CB 0.115 29.805 29.700 -0.017 0.000 0.772 123 E HN 0.395 nan 8.360 nan 0.000 0.491 124 K N -0.059 120.329 120.400 -0.020 0.000 2.570 124 K HA 0.246 4.565 4.320 -0.001 0.000 0.210 124 K C 0.638 177.226 176.600 -0.020 0.000 1.048 124 K CA -0.035 56.241 56.287 -0.018 0.000 1.167 124 K CB 0.443 32.934 32.500 -0.014 0.000 0.892 124 K HN 0.039 nan 8.250 nan 0.000 0.480 125 M N 0.605 120.189 119.600 -0.027 0.000 2.414 125 M HA 0.120 4.600 4.480 -0.001 0.000 0.357 125 M C -0.659 175.616 176.300 -0.041 0.000 1.059 125 M CA -0.118 55.163 55.300 -0.033 0.000 0.959 125 M CB 1.583 34.159 32.600 -0.040 0.000 1.522 125 M HN -0.195 nan 8.290 nan 0.000 0.551 126 V N 1.461 121.350 119.914 -0.041 0.000 2.546 126 V HA 0.198 4.317 4.120 -0.001 0.000 0.284 126 V C 1.076 177.138 176.094 -0.054 0.000 1.050 126 V CA -0.166 62.102 62.300 -0.054 0.000 0.981 126 V CB 1.527 33.317 31.823 -0.055 0.000 0.990 126 V HN 0.276 nan 8.190 nan 0.000 0.474 127 I N 3.711 124.240 120.570 -0.068 0.000 2.947 127 I HA 0.192 4.362 4.170 -0.001 0.000 0.263 127 I C 0.403 176.427 176.117 -0.156 0.000 1.130 127 I CA 1.193 62.452 61.300 -0.068 0.000 1.448 127 I CB 0.346 38.327 38.000 -0.033 0.000 1.222 127 I HN 0.344 nan 8.210 nan 0.000 0.453 128 V N 2.919 122.716 119.914 -0.196 0.000 2.524 128 V HA 0.333 4.453 4.120 -0.001 0.000 0.297 128 V C -2.590 173.399 176.094 -0.175 0.000 1.035 128 V CA -1.560 60.565 62.300 -0.293 0.000 0.867 128 V CB 1.694 33.283 31.823 -0.390 0.000 1.004 128 V HN -0.003 nan 8.190 nan 0.000 0.426 129 P HA 0.234 nan 4.420 nan 0.000 0.264 129 P C 1.096 178.348 177.300 -0.080 0.000 1.193 129 P CA 1.504 64.549 63.100 -0.092 0.000 0.763 129 P CB 0.725 32.380 31.700 -0.075 0.000 0.810 130 G N 2.706 111.468 108.800 -0.062 0.000 2.205 130 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.261 130 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.261 130 G C 0.913 175.780 174.900 -0.055 0.000 0.980 130 G CA 0.469 45.540 45.100 -0.049 0.000 0.632 130 G HN 0.543 nan 8.290 nan 0.000 0.533 131 K N -1.188 119.168 120.400 -0.073 0.000 2.606 131 K HA 0.392 4.712 4.320 -0.001 0.000 0.199 131 K C 0.311 176.868 176.600 -0.072 0.000 1.403 131 K CA 0.497 56.744 56.287 -0.068 0.000 1.011 131 K CB 1.009 33.468 32.500 -0.070 0.000 1.623 131 K HN 0.346 nan 8.250 nan 0.000 0.512 132 I N 3.486 124.004 120.570 -0.086 0.000 2.468 132 I HA 0.280 4.450 4.170 -0.001 0.000 0.284 132 I C -0.288 175.783 176.117 -0.078 0.000 1.038 132 I CA -1.187 60.070 61.300 -0.072 0.000 1.083 132 I CB 1.411 39.378 38.000 -0.055 0.000 1.223 132 I HN -0.126 nan 8.210 nan 0.000 0.443 133 V N 3.327 123.192 119.914 -0.081 0.000 3.102 133 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 133 V C -0.171 175.877 176.094 -0.076 0.000 1.135 133 V CA -1.185 61.065 62.300 -0.083 0.000 1.022 133 V CB 2.480 34.241 31.823 -0.103 0.000 1.056 133 V HN 0.757 nan 8.190 nan 0.000 0.436 134 R N 0.940 121.400 120.500 -0.067 0.000 2.390 134 R HA 0.689 5.029 4.340 -0.001 0.000 0.291 134 R C -1.140 175.097 176.300 -0.105 0.000 1.070 134 R CA -0.276 55.787 56.100 -0.062 0.000 1.014 134 R CB 1.398 31.672 30.300 -0.042 0.000 1.007 134 R HN 0.757 nan 8.270 nan 0.000 0.466 135 V N 5.441 125.285 119.914 -0.118 0.000 2.334 135 V HA 0.261 4.381 4.120 -0.001 0.000 0.281 135 V C -0.489 175.441 176.094 -0.274 0.000 1.016 135 V CA -0.792 61.361 62.300 -0.245 0.000 0.832 135 V CB 1.627 33.296 31.823 -0.257 0.000 0.999 135 V HN 0.494 nan 8.190 nan 0.000 0.439 136 V N 5.921 125.652 119.914 -0.305 0.000 2.350 136 V HA 0.432 4.552 4.120 -0.001 0.000 0.276 136 V C -0.378 175.522 176.094 -0.324 0.000 1.028 136 V CA -0.318 61.863 62.300 -0.198 0.000 0.860 136 V CB 0.962 32.730 31.823 -0.090 0.000 0.990 136 V HN 0.661 nan 8.190 nan 0.000 0.453 137 F N 5.515 125.466 119.950 0.003 0.000 2.404 137 F HA 0.510 5.037 4.527 -0.001 0.000 0.358 137 F C 0.417 176.223 175.800 0.010 0.000 1.120 137 F CA -0.355 57.650 58.000 0.009 0.000 1.144 137 F CB 0.755 39.759 39.000 0.007 0.000 1.133 137 F HN 0.278 nan 8.300 nan 0.000 0.495 138 I N 4.220 124.869 120.570 0.132 0.000 2.307 138 I HA 0.200 4.370 4.170 -0.001 0.000 0.289 138 I C -0.654 175.527 176.117 0.106 0.000 1.021 138 I CA -0.289 61.066 61.300 0.092 0.000 1.224 138 I CB 0.648 38.676 38.000 0.047 0.000 1.376 138 I HN 0.443 nan 8.210 nan 0.000 0.470 139 D N 6.729 127.191 120.400 0.103 0.000 2.453 139 D HA 0.264 4.904 4.640 -0.001 0.000 0.238 139 D C -0.484 175.874 176.300 0.097 0.000 1.088 139 D CA -0.183 53.879 54.000 0.102 0.000 0.854 139 D CB 2.458 43.316 40.800 0.097 0.000 1.076 139 D HN 0.063 nan 8.370 nan 0.000 0.533 140 V N 3.000 122.963 119.914 0.081 0.000 2.432 140 V HA 0.138 4.258 4.120 -0.001 0.000 0.275 140 V C -0.168 175.983 176.094 0.095 0.000 1.043 140 V CA -0.350 61.992 62.300 0.070 0.000 0.925 140 V CB 1.023 32.860 31.823 0.023 0.000 0.985 140 V HN 0.457 nan 8.190 nan 0.000 0.466 141 H N 2.989 122.064 119.070 0.008 0.000 2.685 141 H HA 0.530 5.086 4.556 -0.000 0.000 0.307 141 H C -0.639 174.707 175.328 0.030 0.000 1.017 141 H CA -0.276 55.780 56.048 0.013 0.000 1.237 141 H CB 1.564 31.337 29.762 0.017 0.000 1.409 141 H HN 0.462 nan 8.280 nan 0.000 0.488 142 V N 7.316 127.190 119.914 -0.067 0.000 2.432 142 V HA 0.039 4.159 4.120 -0.001 0.000 0.271 142 V C 1.025 177.179 176.094 0.101 0.000 1.046 142 V CA 0.063 62.389 62.300 0.044 0.000 0.945 142 V CB 0.939 32.794 31.823 0.054 0.000 0.992 142 V HN 0.837 nan 8.190 nan 0.000 0.471 143 L N 2.504 123.806 121.223 0.131 0.000 2.408 143 L HA 0.415 4.755 4.340 -0.001 0.000 0.215 143 L C 0.193 177.134 176.870 0.118 0.000 1.081 143 L CA 0.559 55.479 54.840 0.133 0.000 0.840 143 L CB 0.337 42.468 42.059 0.120 0.000 1.002 143 L HN 0.576 nan 8.230 nan 0.000 0.468 144 D N -1.197 119.279 120.400 0.125 0.000 2.861 144 D HA 0.163 4.803 4.640 -0.001 0.000 0.216 144 D C -1.431 174.960 176.300 0.152 0.000 1.323 144 D CA -0.406 53.652 54.000 0.097 0.000 0.917 144 D CB 1.185 42.023 40.800 0.063 0.000 1.582 144 D HN -0.106 nan 8.370 nan 0.000 0.576 145 H N 2.374 121.429 119.070 -0.026 0.000 2.641 145 H HA 0.474 5.030 4.556 -0.001 0.000 0.295 145 H C -0.834 174.460 175.328 -0.056 0.000 1.070 145 H CA -0.441 55.593 56.048 -0.023 0.000 1.257 145 H CB 0.939 30.640 29.762 -0.102 0.000 1.393 145 H HN 0.181 nan 8.280 nan 0.000 0.464 146 D N 3.289 123.734 120.400 0.075 0.000 2.720 146 D HA 0.321 4.961 4.640 -0.001 0.000 0.285 146 D C -0.139 176.158 176.300 -0.004 0.000 1.359 146 D CA 0.670 54.623 54.000 -0.077 0.000 0.818 146 D CB -0.092 40.691 40.800 -0.027 0.000 1.108 146 D HN 0.976 nan 8.370 nan 0.000 0.474 147 G N 1.243 110.133 108.800 0.149 0.000 2.640 147 G HA2 0.027 3.987 3.960 -0.001 0.000 0.686 147 G HA3 0.027 3.987 3.960 -0.001 0.000 0.686 147 G C -0.190 174.821 174.900 0.184 0.000 1.229 147 G CA -0.570 44.638 45.100 0.180 0.000 0.796 147 G HN 0.279 nan 8.290 nan 0.000 0.654 148 N N -0.862 117.920 118.700 0.138 0.000 2.696 148 N HA -0.165 4.574 4.740 -0.001 0.000 0.256 148 N C 1.490 177.039 175.510 0.065 0.000 1.031 148 N CA 1.302 54.391 53.050 0.066 0.000 0.730 148 N CB -1.046 37.446 38.487 0.009 0.000 0.894 148 N HN 0.866 nan 8.380 nan 0.000 0.544 149 L N -0.511 120.732 121.223 0.032 0.000 2.083 149 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 149 L C 2.405 179.273 176.870 -0.003 0.000 1.083 149 L CA 1.559 56.392 54.840 -0.012 0.000 0.752 149 L CB -0.294 41.694 42.059 -0.119 0.000 0.899 149 L HN 0.466 nan 8.230 nan 0.000 0.433 150 M N 0.411 120.009 119.600 -0.002 0.000 2.065 150 M HA -0.253 4.227 4.480 -0.001 0.000 0.259 150 M C 1.622 177.930 176.300 0.013 0.000 1.069 150 M CA 2.013 57.313 55.300 -0.001 0.000 1.110 150 M CB -0.294 32.306 32.600 -0.000 0.000 1.328 150 M HN 0.102 nan 8.290 nan 0.000 0.405 151 D N -0.133 120.288 120.400 0.035 0.000 2.103 151 D HA -0.010 4.630 4.640 -0.001 0.000 0.199 151 D C 2.017 178.349 176.300 0.054 0.000 0.978 151 D CA 1.710 55.746 54.000 0.060 0.000 0.829 151 D CB -0.549 40.336 40.800 0.141 0.000 0.981 151 D HN 0.480 nan 8.370 nan 0.000 0.464 152 A N 0.738 123.596 122.820 0.063 0.000 1.908 152 A HA -0.158 4.162 4.320 -0.001 0.000 0.218 152 A C 2.340 179.944 177.584 0.034 0.000 1.181 152 A CA 0.997 53.067 52.037 0.056 0.000 0.627 152 A CB -0.763 18.277 19.000 0.067 0.000 0.818 152 A HN 0.203 nan 8.150 nan 0.000 0.445 153 I N -0.520 120.064 120.570 0.023 0.000 2.179 153 I HA -0.211 3.959 4.170 -0.001 0.000 0.242 153 I C 2.726 178.848 176.117 0.009 0.000 1.088 153 I CA 1.278 62.585 61.300 0.012 0.000 1.357 153 I CB -0.737 37.261 38.000 -0.003 0.000 1.051 153 I HN 0.408 nan 8.210 nan 0.000 0.409 154 G N 1.114 109.917 108.800 0.005 0.000 2.402 154 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.216 154 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.216 154 G C 1.695 176.593 174.900 -0.003 0.000 1.162 154 G CA 0.474 45.574 45.100 -0.001 0.000 0.777 154 G HN 0.293 nan 8.290 nan 0.000 0.539 155 I N 1.526 122.094 120.570 -0.004 0.000 2.127 155 I HA -0.247 3.923 4.170 -0.001 0.000 0.241 155 I C 3.309 179.425 176.117 -0.002 0.000 1.075 155 I CA 1.254 62.547 61.300 -0.011 0.000 1.334 155 I CB -0.319 37.670 38.000 -0.019 0.000 1.040 155 I HN 0.240 nan 8.210 nan 0.000 0.405 156 A N 0.587 123.413 122.820 0.009 0.000 1.933 156 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 156 A C 2.515 180.109 177.584 0.015 0.000 1.175 156 A CA 1.900 53.947 52.037 0.016 0.000 0.628 156 A CB -0.792 18.224 19.000 0.027 0.000 0.814 156 A HN 0.465 nan 8.150 nan 0.000 0.444 157 A N -0.475 122.353 122.820 0.013 0.000 1.855 157 A HA -0.008 4.311 4.320 -0.001 0.000 0.215 157 A C 2.095 179.684 177.584 0.009 0.000 1.191 157 A CA 1.631 53.676 52.037 0.014 0.000 0.613 157 A CB -0.552 18.454 19.000 0.011 0.000 0.829 157 A HN 0.505 nan 8.150 nan 0.000 0.442 158 I N -0.090 120.481 120.570 0.003 0.000 2.252 158 I HA -0.112 4.058 4.170 -0.001 0.000 0.245 158 I C 2.647 178.765 176.117 0.001 0.000 1.102 158 I CA 1.192 62.492 61.300 0.000 0.000 1.385 158 I CB -0.528 37.469 38.000 -0.004 0.000 1.064 158 I HN 0.295 nan 8.210 nan 0.000 0.414 159 A N 0.371 123.191 122.820 -0.000 0.000 1.948 159 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 159 A C 2.459 180.046 177.584 0.006 0.000 1.177 159 A CA 2.189 54.227 52.037 0.001 0.000 0.636 159 A CB -1.268 17.731 19.000 -0.000 0.000 0.815 159 A HN 0.527 nan 8.150 nan 0.000 0.449 160 A N -0.728 122.098 122.820 0.010 0.000 1.970 160 A HA 0.158 4.478 4.320 -0.001 0.000 0.216 160 A C 2.112 179.704 177.584 0.013 0.000 1.170 160 A CA 1.120 53.165 52.037 0.014 0.000 0.645 160 A CB -0.467 18.545 19.000 0.020 0.000 0.816 160 A HN 0.454 nan 8.150 nan 0.000 0.447 161 L N -0.650 120.579 121.223 0.011 0.000 2.046 161 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 161 L C 2.468 179.342 176.870 0.006 0.000 1.077 161 L CA 1.131 55.976 54.840 0.008 0.000 0.747 161 L CB -0.518 41.544 42.059 0.004 0.000 0.896 161 L HN 0.351 nan 8.230 nan 0.000 0.432 162 L N -0.449 120.777 121.223 0.004 0.000 2.141 162 L HA -0.174 4.165 4.340 -0.001 0.000 0.209 162 L C 2.231 179.103 176.870 0.004 0.000 1.094 162 L CA 1.018 55.860 54.840 0.003 0.000 0.763 162 L CB -0.505 41.555 42.059 0.002 0.000 0.908 162 L HN 0.321 nan 8.230 nan 0.000 0.437 163 N N 0.579 119.282 118.700 0.006 0.000 2.381 163 N HA -0.064 4.676 4.740 -0.001 0.000 0.182 163 N C 0.718 176.232 175.510 0.008 0.000 1.025 163 N CA 0.632 53.686 53.050 0.006 0.000 0.888 163 N CB 0.062 38.553 38.487 0.008 0.000 0.965 163 N HN 0.268 nan 8.380 nan 0.000 0.438 164 A N 0.528 123.353 122.820 0.009 0.000 2.477 164 A HA 0.306 4.625 4.320 -0.001 0.000 0.246 164 A C -0.139 177.451 177.584 0.009 0.000 1.078 164 A CA 0.036 52.079 52.037 0.011 0.000 0.770 164 A CB 0.214 19.223 19.000 0.014 0.000 1.011 164 A HN 0.359 nan 8.150 nan 0.000 0.494 165 R N 1.474 121.980 120.500 0.010 0.000 2.451 165 R HA 0.485 4.825 4.340 -0.001 0.000 0.307 165 R C -0.767 175.539 176.300 0.011 0.000 0.965 165 R CA -0.546 55.559 56.100 0.008 0.000 0.865 165 R CB 1.856 32.160 30.300 0.007 0.000 1.174 165 R HN 0.704 nan 8.270 nan 0.000 0.455 166 V N 0.329 120.249 119.914 0.010 0.000 2.881 166 V HA 0.688 4.808 4.120 -0.001 0.000 0.316 166 V C -2.485 173.616 176.094 0.011 0.000 1.070 166 V CA -2.916 59.392 62.300 0.012 0.000 0.976 166 V CB 1.804 33.635 31.823 0.013 0.000 1.038 166 V HN 0.545 nan 8.190 nan 0.000 0.446 167 P HA 0.239 nan 4.420 nan 0.000 0.275 167 P C -0.679 176.628 177.300 0.011 0.000 1.227 167 P CA -0.241 62.865 63.100 0.011 0.000 0.781 167 P CB 0.459 32.166 31.700 0.012 0.000 0.906 168 K N 1.515 121.921 120.400 0.010 0.000 2.448 168 K HA 0.232 4.552 4.320 -0.001 0.000 0.278 168 K C -0.162 176.447 176.600 0.015 0.000 1.009 168 K CA -0.060 56.233 56.287 0.011 0.000 0.995 168 K CB 0.286 32.792 32.500 0.010 0.000 0.917 168 K HN 0.265 nan 8.250 nan 0.000 0.481 169 V N 4.044 123.969 119.914 0.019 0.000 2.628 169 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 169 V C -0.105 176.012 176.094 0.039 0.000 1.045 169 V CA -0.878 61.438 62.300 0.028 0.000 0.905 169 V CB 1.909 33.748 31.823 0.028 0.000 0.997 169 V HN 0.690 nan 8.190 nan 0.000 0.436 170 R N 2.029 122.558 120.500 0.049 0.000 2.513 170 R HA 0.397 4.736 4.340 -0.001 0.000 0.301 170 R C -1.711 174.652 176.300 0.105 0.000 0.968 170 R CA -0.712 55.424 56.100 0.060 0.000 0.872 170 R CB 2.209 32.524 30.300 0.024 0.000 1.177 170 R HN 0.796 nan 8.270 nan 0.000 0.444 171 Y N 4.103 124.399 120.300 -0.006 0.000 2.425 171 Y HA 0.161 4.711 4.550 -0.000 0.000 0.347 171 Y C -0.125 175.772 175.900 -0.005 0.000 0.976 171 Y CA -0.540 57.557 58.100 -0.006 0.000 1.190 171 Y CB 0.550 39.005 38.460 -0.007 0.000 1.136 171 Y HN 0.452 nan 8.280 nan 0.000 0.517 172 N N 5.234 123.686 118.700 -0.415 0.000 2.470 172 N HA -0.016 4.723 4.740 -0.001 0.000 0.268 172 N C 0.345 175.451 175.510 -0.673 0.000 1.136 172 N CA 0.374 53.184 53.050 -0.399 0.000 0.961 172 N CB 0.882 39.229 38.487 -0.233 0.000 1.067 172 N HN 0.849 nan 8.380 nan 0.000 0.468 173 E N 2.542 122.494 120.200 -0.413 0.000 2.250 173 E HA -0.044 4.306 4.350 -0.001 0.000 0.192 173 E C 0.522 177.014 176.600 -0.181 0.000 0.986 173 E CA 0.606 56.818 56.400 -0.314 0.000 0.849 173 E CB 0.380 30.020 29.700 -0.101 0.000 0.797 173 E HN 0.710 nan 8.360 nan 0.000 0.482 174 E N 0.238 120.348 120.200 -0.149 0.000 2.230 174 E HA -0.034 4.315 4.350 -0.001 0.000 0.192 174 E C 1.494 178.041 176.600 -0.089 0.000 0.987 174 E CA 0.816 57.162 56.400 -0.089 0.000 0.841 174 E CB 0.239 29.897 29.700 -0.070 0.000 0.783 174 E HN -0.021 nan 8.360 nan 0.000 0.481 175 T N -1.453 113.023 114.554 -0.130 0.000 2.990 175 T HA 0.149 4.499 4.350 -0.001 0.000 0.250 175 T C 1.235 175.872 174.700 -0.106 0.000 1.041 175 T CA 0.688 62.727 62.100 -0.102 0.000 1.010 175 T CB 0.524 69.334 68.868 -0.097 0.000 1.003 175 T HN 0.390 nan 8.240 nan 0.000 0.499 176 G N 1.887 110.576 108.800 -0.185 0.000 2.220 176 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.269 176 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.269 176 G C 0.106 174.976 174.900 -0.049 0.000 0.977 176 G CA 0.769 45.807 45.100 -0.105 0.000 0.634 176 G HN 0.593 nan 8.290 nan 0.000 0.539 177 E N -0.155 119.973 120.200 -0.119 0.000 2.312 177 E HA 0.554 4.903 4.350 -0.001 0.000 0.259 177 E C -0.515 176.086 176.600 0.001 0.000 1.122 177 E CA -0.540 55.848 56.400 -0.020 0.000 0.922 177 E CB 1.439 31.120 29.700 -0.032 0.000 1.109 177 E HN 0.182 nan 8.360 nan 0.000 0.442 178 V N 2.889 122.846 119.914 0.072 0.000 2.350 178 V HA 0.214 4.334 4.120 -0.001 0.000 0.285 178 V C -0.686 175.435 176.094 0.044 0.000 1.014 178 V CA -0.573 61.789 62.300 0.104 0.000 0.831 178 V CB 1.250 33.152 31.823 0.132 0.000 1.000 178 V HN 0.613 nan 8.190 nan 0.000 0.433 179 E N 2.157 122.373 120.200 0.026 0.000 2.227 179 E HA 0.361 4.711 4.350 -0.001 0.000 0.282 179 E C -0.249 176.362 176.600 0.019 0.000 1.015 179 E CA -0.293 56.114 56.400 0.011 0.000 0.823 179 E CB 1.803 31.501 29.700 -0.003 0.000 1.081 179 E HN 0.553 nan 8.360 nan 0.000 0.396 180 T N 4.078 118.640 114.554 0.015 0.000 2.749 180 T HA 0.398 4.748 4.350 -0.001 0.000 0.287 180 T C -0.274 174.431 174.700 0.010 0.000 0.970 180 T CA -0.603 61.506 62.100 0.015 0.000 0.980 180 T CB 0.083 68.960 68.868 0.015 0.000 0.924 180 T HN 0.292 nan 8.240 nan 0.000 0.456 181 L N 3.700 124.928 121.223 0.010 0.000 2.416 181 L HA 0.514 4.853 4.340 -0.001 0.000 0.262 181 L C 1.326 178.199 176.870 0.006 0.000 1.093 181 L CA -1.038 53.806 54.840 0.006 0.000 0.801 181 L CB 0.604 42.667 42.059 0.006 0.000 1.191 181 L HN 0.512 nan 8.230 nan 0.000 0.459 182 D N -0.208 120.194 120.400 0.004 0.000 2.224 182 D HA -0.090 4.549 4.640 -0.001 0.000 0.205 182 D C 0.665 176.967 176.300 0.004 0.000 0.965 182 D CA 0.768 54.770 54.000 0.003 0.000 0.852 182 D CB 0.338 41.139 40.800 0.002 0.000 0.947 182 D HN 0.580 nan 8.370 nan 0.000 0.494 183 E N 1.433 121.636 120.200 0.004 0.000 2.415 183 E HA 0.048 4.398 4.350 -0.001 0.000 0.263 183 E C 0.056 176.659 176.600 0.005 0.000 0.995 183 E CA 0.027 56.430 56.400 0.004 0.000 0.915 183 E CB 0.640 30.343 29.700 0.004 0.000 0.951 183 E HN 0.046 nan 8.360 nan 0.000 0.449 184 T N 1.345 115.902 114.554 0.005 0.000 2.923 184 T HA 0.523 4.873 4.350 -0.001 0.000 0.281 184 T C -0.325 174.379 174.700 0.005 0.000 0.995 184 T CA -0.798 61.306 62.100 0.006 0.000 0.985 184 T CB 1.495 70.367 68.868 0.006 0.000 1.114 184 T HN 0.640 nan 8.240 nan 0.000 0.548 185 E N -0.431 119.772 120.200 0.006 0.000 2.407 185 E HA 0.569 4.918 4.350 -0.001 0.000 0.279 185 E C -3.297 173.305 176.600 0.004 0.000 1.012 185 E CA -2.412 53.991 56.400 0.005 0.000 0.800 185 E CB 1.249 30.951 29.700 0.004 0.000 1.276 185 E HN 0.368 nan 8.360 nan 0.000 0.452 186 P HA 0.163 nan 4.420 nan 0.000 0.274 186 P C -0.432 176.869 177.300 0.001 0.000 1.256 186 P CA -0.415 62.687 63.100 0.003 0.000 0.795 186 P CB 0.500 32.201 31.700 0.002 0.000 1.038 187 L N 2.069 123.292 121.223 0.001 0.000 2.453 187 L HA 0.270 4.609 4.340 -0.001 0.000 0.261 187 L C -1.567 175.300 176.870 -0.004 0.000 1.179 187 L CA -1.785 53.054 54.840 -0.003 0.000 0.813 187 L CB 0.092 42.149 42.059 -0.003 0.000 1.110 187 L HN 0.280 nan 8.230 nan 0.000 0.466 188 P HA 0.059 nan 4.420 nan 0.000 0.249 188 P C -0.700 176.596 177.300 -0.007 0.000 1.737 188 P CA 0.013 63.108 63.100 -0.007 0.000 1.128 188 P CB -0.061 31.633 31.700 -0.010 0.000 1.942 189 V N 3.415 123.327 119.914 -0.004 0.000 2.348 189 V HA 0.146 4.266 4.120 -0.001 0.000 0.270 189 V C 1.202 177.295 176.094 -0.002 0.000 1.037 189 V CA 0.146 62.444 62.300 -0.003 0.000 0.872 189 V CB 0.987 32.809 31.823 -0.001 0.000 1.002 189 V HN 0.349 nan 8.190 nan 0.000 0.464 190 E N 3.451 123.650 120.200 -0.003 0.000 2.562 190 E HA 0.297 4.646 4.350 -0.001 0.000 0.214 190 E C -0.128 176.474 176.600 0.003 0.000 0.979 190 E CA -0.041 56.359 56.400 -0.001 0.000 1.002 190 E CB 0.942 30.639 29.700 -0.005 0.000 1.048 190 E HN 0.595 nan 8.360 nan 0.000 0.488 191 K N 0.444 120.847 120.400 0.005 0.000 2.579 191 K HA 0.488 4.807 4.320 -0.001 0.000 0.284 191 K C -1.308 175.298 176.600 0.010 0.000 0.990 191 K CA -0.648 55.647 56.287 0.012 0.000 0.880 191 K CB 2.035 34.543 32.500 0.014 0.000 1.488 191 K HN -0.134 nan 8.250 nan 0.000 0.425 192 I N 2.780 123.359 120.570 0.016 0.000 2.782 192 I HA 0.215 4.385 4.170 -0.001 0.000 0.279 192 I C -2.365 173.758 176.117 0.009 0.000 1.247 192 I CA -1.661 59.644 61.300 0.009 0.000 1.062 192 I CB 1.306 39.309 38.000 0.006 0.000 1.421 192 I HN 0.188 nan 8.210 nan 0.000 0.558 193 P HA 0.198 nan 4.420 nan 0.000 0.276 193 P C -0.580 176.710 177.300 -0.016 0.000 1.230 193 P CA -0.048 63.051 63.100 -0.002 0.000 0.776 193 P CB 2.144 33.842 31.700 -0.004 0.000 0.888 194 V N 5.418 125.315 119.914 -0.029 0.000 2.577 194 V HA 0.338 4.457 4.120 -0.001 0.000 0.303 194 V C -2.398 173.669 176.094 -0.046 0.000 1.042 194 V CA -2.118 60.159 62.300 -0.039 0.000 0.872 194 V CB 2.166 33.958 31.823 -0.052 0.000 0.998 194 V HN 0.484 nan 8.190 nan 0.000 0.423 195 P HA 0.370 nan 4.420 nan 0.000 0.280 195 P C -0.967 176.327 177.300 -0.009 0.000 1.244 195 P CA -0.265 62.820 63.100 -0.025 0.000 0.784 195 P CB 1.198 32.891 31.700 -0.012 0.000 0.913 196 V N 3.799 123.701 119.914 -0.020 0.000 2.444 196 V HA 0.372 4.491 4.120 -0.001 0.000 0.294 196 V C 0.123 176.160 176.094 -0.096 0.000 1.022 196 V CA -0.208 62.073 62.300 -0.031 0.000 0.850 196 V CB 1.799 33.605 31.823 -0.029 0.000 0.992 196 V HN 0.470 nan 8.190 nan 0.000 0.426 197 T N 5.732 120.170 114.554 -0.193 0.000 2.797 197 T HA 0.701 5.051 4.350 -0.001 0.000 0.279 197 T C -0.773 173.709 174.700 -0.362 0.000 0.991 197 T CA -0.078 61.930 62.100 -0.153 0.000 0.979 197 T CB 0.685 69.517 68.868 -0.061 0.000 0.943 197 T HN 0.294 nan 8.240 nan 0.000 0.444 198 F N 1.541 121.496 119.950 0.008 0.000 2.469 198 F HA 0.666 5.193 4.527 -0.001 0.000 0.332 198 F C 0.472 176.330 175.800 0.097 0.000 1.103 198 F CA -1.211 56.821 58.000 0.053 0.000 0.979 198 F CB 1.309 40.378 39.000 0.115 0.000 1.137 198 F HN 0.580 nan 8.300 nan 0.000 0.463 199 A N 3.245 126.195 122.820 0.216 0.000 2.274 199 A HA 0.478 4.798 4.320 -0.001 0.000 0.309 199 A C -0.312 177.373 177.584 0.169 0.000 1.226 199 A CA -0.740 51.400 52.037 0.172 0.000 0.853 199 A CB 0.470 19.507 19.000 0.061 0.000 1.146 199 A HN 0.763 nan 8.150 nan 0.000 0.518 200 K N 3.256 123.748 120.400 0.154 0.000 2.248 200 K HA 0.559 4.878 4.320 -0.001 0.000 0.281 200 K C -1.397 175.139 176.600 -0.106 0.000 1.054 200 K CA -0.166 56.094 56.287 -0.046 0.000 0.903 200 K CB 0.286 32.551 32.500 -0.392 0.000 1.077 200 K HN 0.621 nan 8.250 nan 0.000 0.474 201 I N 5.275 125.774 120.570 -0.119 0.000 2.448 201 I HA 0.284 4.454 4.170 -0.001 0.000 0.281 201 I C 0.757 176.796 176.117 -0.131 0.000 1.027 201 I CA -0.299 60.931 61.300 -0.116 0.000 1.111 201 I CB 1.535 39.466 38.000 -0.115 0.000 1.236 201 I HN 1.068 nan 8.210 nan 0.000 0.452 202 G N 5.783 114.511 108.800 -0.120 0.000 2.595 202 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.297 202 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.297 202 G C 0.583 175.406 174.900 -0.128 0.000 1.181 202 G CA 0.376 45.410 45.100 -0.110 0.000 0.963 202 G HN 0.562 nan 8.290 nan 0.000 0.541 203 N N 0.986 119.618 118.700 -0.113 0.000 2.200 203 N HA 0.309 5.049 4.740 -0.001 0.000 0.224 203 N C -0.111 175.331 175.510 -0.112 0.000 1.179 203 N CA 0.109 53.093 53.050 -0.110 0.000 0.877 203 N CB 0.710 39.150 38.487 -0.079 0.000 1.072 203 N HN 0.414 nan 8.380 nan 0.000 0.519 204 I N 1.809 122.295 120.570 -0.140 0.000 2.441 204 I HA 0.379 4.549 4.170 -0.001 0.000 0.295 204 I C 0.125 176.146 176.117 -0.160 0.000 0.994 204 I CA -0.551 60.644 61.300 -0.176 0.000 1.144 204 I CB 1.968 39.776 38.000 -0.319 0.000 1.314 204 I HN -0.243 nan 8.210 nan 0.000 0.445 205 L N 5.820 126.992 121.223 -0.084 0.000 2.322 205 L HA 0.644 4.983 4.340 -0.001 0.000 0.279 205 L C -0.336 176.615 176.870 0.135 0.000 1.036 205 L CA -0.842 54.053 54.840 0.092 0.000 0.807 205 L CB 2.024 44.221 42.059 0.231 0.000 1.226 205 L HN 0.211 nan 8.230 nan 0.000 0.433 206 V N 3.179 123.196 119.914 0.172 0.000 2.577 206 V HA 0.339 4.459 4.120 -0.001 0.000 0.303 206 V C 0.019 176.173 176.094 0.100 0.000 1.042 206 V CA -0.554 61.798 62.300 0.087 0.000 0.872 206 V CB 2.799 34.534 31.823 -0.147 0.000 0.998 206 V HN 0.469 nan 8.190 nan 0.000 0.423 207 V N 4.275 124.190 119.914 0.002 0.000 2.775 207 V HA 0.319 4.439 4.120 -0.001 0.000 0.299 207 V C 0.573 176.385 176.094 -0.470 0.000 1.062 207 V CA 0.020 62.070 62.300 -0.415 0.000 1.063 207 V CB 1.038 32.577 31.823 -0.472 0.000 0.994 207 V HN 1.107 nan 8.190 nan 0.000 0.483 208 D N 2.217 122.243 120.400 -0.623 0.000 2.828 208 D HA -0.115 4.525 4.640 -0.001 0.000 0.241 208 D C -2.219 173.917 176.300 -0.274 0.000 1.142 208 D CA 0.038 53.685 54.000 -0.587 0.000 0.755 208 D CB -0.243 39.915 40.800 -1.070 0.000 1.014 208 D HN 0.474 nan 8.370 nan 0.000 0.420 209 P HA 0.126 nan 4.420 nan 0.000 0.271 209 P C 0.236 177.508 177.300 -0.048 0.000 1.216 209 P CA -0.361 62.692 63.100 -0.078 0.000 0.776 209 P CB 1.116 32.797 31.700 -0.030 0.000 0.881 210 S N 3.182 118.859 115.700 -0.040 0.000 2.617 210 S HA 0.096 4.566 4.470 -0.001 0.000 0.259 210 S C 1.597 176.181 174.600 -0.027 0.000 1.301 210 S CA -0.719 57.466 58.200 -0.025 0.000 0.984 210 S CB -0.081 63.103 63.200 -0.026 0.000 0.954 210 S HN 0.439 nan 8.310 nan 0.000 0.572 211 L N 0.433 121.619 121.223 -0.062 0.000 1.978 211 L HA -0.210 4.130 4.340 -0.001 0.000 0.218 211 L C 2.160 178.985 176.870 -0.074 0.000 1.075 211 L CA 2.303 57.072 54.840 -0.118 0.000 0.767 211 L CB -0.887 41.042 42.059 -0.217 0.000 0.890 211 L HN 0.739 nan 8.230 nan 0.000 0.434 212 D N -0.286 120.079 120.400 -0.058 0.000 2.158 212 D HA -0.234 4.405 4.640 -0.001 0.000 0.197 212 D C 2.044 178.329 176.300 -0.025 0.000 0.995 212 D CA 1.467 55.446 54.000 -0.036 0.000 0.846 212 D CB -0.079 40.710 40.800 -0.020 0.000 0.941 212 D HN 0.500 nan 8.370 nan 0.000 0.456 213 E N 0.405 120.589 120.200 -0.027 0.000 2.107 213 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 213 E C 1.967 178.558 176.600 -0.016 0.000 0.982 213 E CA 0.505 56.887 56.400 -0.029 0.000 0.809 213 E CB 0.026 29.703 29.700 -0.039 0.000 0.756 213 E HN 0.374 nan 8.360 nan 0.000 0.459 214 E N 0.528 120.725 120.200 -0.005 0.000 2.204 214 E HA -0.127 4.223 4.350 -0.001 0.000 0.194 214 E C 1.930 178.537 176.600 0.012 0.000 0.989 214 E CA 0.542 56.953 56.400 0.019 0.000 0.824 214 E CB 0.046 29.778 29.700 0.053 0.000 0.756 214 E HN 0.262 nan 8.360 nan 0.000 0.477 215 L N 0.406 121.626 121.223 -0.007 0.000 2.291 215 L HA -0.078 4.261 4.340 -0.001 0.000 0.214 215 L C 2.273 179.139 176.870 -0.007 0.000 1.120 215 L CA 0.581 55.416 54.840 -0.008 0.000 0.799 215 L CB -0.062 41.984 42.059 -0.021 0.000 0.925 215 L HN 0.160 nan 8.230 nan 0.000 0.446 216 V N -3.558 116.349 119.914 -0.012 0.000 3.605 216 V HA 0.152 4.271 4.120 -0.001 0.000 0.284 216 V C 1.086 177.165 176.094 -0.025 0.000 1.386 216 V CA -0.430 61.860 62.300 -0.018 0.000 1.053 216 V CB -0.034 31.776 31.823 -0.022 0.000 0.857 216 V HN 0.279 nan 8.190 nan 0.000 0.436 217 M N -0.165 119.424 119.600 -0.018 0.000 2.240 217 M HA 0.252 4.732 4.480 -0.001 0.000 0.317 217 M C 0.546 176.830 176.300 -0.027 0.000 1.087 217 M CA 0.751 56.038 55.300 -0.022 0.000 1.176 217 M CB 0.185 32.789 32.600 0.008 0.000 1.439 217 M HN 0.043 nan 8.290 nan 0.000 0.452 218 D N 1.047 121.413 120.400 -0.057 0.000 2.249 218 D HA 0.248 4.888 4.640 -0.001 0.000 0.205 218 D C 0.845 177.124 176.300 -0.035 0.000 0.962 218 D CA 1.240 55.199 54.000 -0.069 0.000 0.860 218 D CB 0.520 41.241 40.800 -0.132 0.000 0.955 218 D HN 0.864 nan 8.370 nan 0.000 0.505 219 G N -0.376 108.426 108.800 0.004 0.000 2.356 219 G HA2 0.376 4.336 3.960 -0.001 0.000 0.294 219 G HA3 0.376 4.336 3.960 -0.001 0.000 0.294 219 G C -1.739 173.331 174.900 0.282 0.000 1.423 219 G CA -0.724 44.451 45.100 0.124 0.000 0.806 219 G HN -0.051 nan 8.290 nan 0.000 0.527 220 K N -0.276 120.373 120.400 0.416 0.000 2.523 220 K HA 0.690 5.009 4.320 -0.001 0.000 0.257 220 K C -1.933 174.777 176.600 0.184 0.000 0.932 220 K CA -0.818 55.657 56.287 0.313 0.000 0.812 220 K CB 2.618 35.217 32.500 0.165 0.000 1.326 220 K HN 0.582 nan 8.250 nan 0.000 0.433 221 I N 2.192 122.790 120.570 0.047 0.000 2.569 221 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 221 I C -1.284 174.836 176.117 0.005 0.000 1.088 221 I CA -0.327 60.867 61.300 -0.176 0.000 1.047 221 I CB 2.390 39.970 38.000 -0.699 0.000 1.237 221 I HN 0.535 nan 8.210 nan 0.000 0.421 222 T N 7.923 122.467 114.554 -0.017 0.000 2.779 222 T HA 0.603 4.953 4.350 -0.001 0.000 0.280 222 T C -0.471 174.221 174.700 -0.013 0.000 0.987 222 T CA -0.216 61.890 62.100 0.011 0.000 0.966 222 T CB 1.054 69.920 68.868 -0.003 0.000 0.933 222 T HN 0.292 nan 8.240 nan 0.000 0.442 223 I N 2.894 123.467 120.570 0.005 0.000 2.410 223 I HA 0.289 4.459 4.170 -0.001 0.000 0.286 223 I C 0.127 176.191 176.117 -0.088 0.000 1.009 223 I CA -0.441 60.827 61.300 -0.053 0.000 1.111 223 I CB 1.865 39.826 38.000 -0.065 0.000 1.262 223 I HN 0.508 nan 8.210 nan 0.000 0.443 224 T N 4.217 118.713 114.554 -0.095 0.000 2.743 224 T HA 0.533 4.883 4.350 -0.001 0.000 0.292 224 T C 0.115 174.735 174.700 -0.133 0.000 0.972 224 T CA -0.615 61.428 62.100 -0.094 0.000 0.967 224 T CB 0.829 69.665 68.868 -0.052 0.000 0.926 224 T HN 0.686 nan 8.240 nan 0.000 0.459 225 T N 0.218 114.670 114.554 -0.169 0.000 2.907 225 T HA 0.749 5.099 4.350 -0.001 0.000 0.292 225 T C -0.865 173.822 174.700 -0.021 0.000 1.043 225 T CA -1.110 60.874 62.100 -0.193 0.000 1.003 225 T CB 1.837 70.308 68.868 -0.661 0.000 1.084 225 T HN 0.528 nan 8.240 nan 0.000 0.483 226 D N -0.430 120.027 120.400 0.096 0.000 2.506 226 D HA 0.250 4.890 4.640 -0.001 0.000 0.254 226 D C 1.204 177.608 176.300 0.174 0.000 1.089 226 D CA -0.916 53.152 54.000 0.113 0.000 1.050 226 D CB 0.667 41.523 40.800 0.094 0.000 1.221 226 D HN 0.620 nan 8.370 nan 0.000 0.589 227 E N -0.728 119.544 120.200 0.119 0.000 2.472 227 E HA -0.158 4.192 4.350 -0.001 0.000 0.200 227 E C 0.878 177.541 176.600 0.106 0.000 1.046 227 E CA 1.190 57.652 56.400 0.104 0.000 0.871 227 E CB -0.738 28.999 29.700 0.061 0.000 0.806 227 E HN 0.574 nan 8.360 nan 0.000 0.533 228 T N -3.096 111.551 114.554 0.156 0.000 3.122 228 T HA 0.383 4.732 4.350 -0.001 0.000 0.250 228 T C 1.297 176.066 174.700 0.116 0.000 1.067 228 T CA 0.323 62.525 62.100 0.169 0.000 0.966 228 T CB 0.056 69.081 68.868 0.263 0.000 1.002 228 T HN 0.309 nan 8.240 nan 0.000 0.542 229 G N 1.158 110.030 108.800 0.119 0.000 2.160 229 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.244 229 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.244 229 G C -0.318 174.569 174.900 -0.023 0.000 1.022 229 G CA 0.110 45.172 45.100 -0.064 0.000 0.741 229 G HN 0.775 nan 8.290 nan 0.000 0.508 230 H N -1.171 118.070 119.070 0.284 0.000 2.651 230 H HA 0.744 5.300 4.556 -0.001 0.000 0.353 230 H C 0.528 175.970 175.328 0.190 0.000 1.178 230 H CA -0.739 55.442 56.048 0.221 0.000 1.224 230 H CB 1.288 31.112 29.762 0.103 0.000 1.702 230 H HN 0.223 nan 8.280 nan 0.000 0.550 231 I N 0.893 121.603 120.570 0.233 0.000 2.377 231 I HA 0.175 4.345 4.170 -0.001 0.000 0.293 231 I C 0.416 176.570 176.117 0.061 0.000 0.987 231 I CA -0.233 61.102 61.300 0.060 0.000 1.185 231 I CB 1.739 39.744 38.000 0.009 0.000 1.341 231 I HN 0.679 nan 8.210 nan 0.000 0.455 232 S N 3.481 119.192 115.700 0.018 0.000 2.603 232 S HA 0.680 5.150 4.470 -0.001 0.000 0.232 232 S C 0.248 174.843 174.600 -0.009 0.000 1.016 232 S CA -0.118 58.087 58.200 0.010 0.000 0.976 232 S CB 0.631 63.835 63.200 0.007 0.000 0.921 232 S HN 0.782 nan 8.310 nan 0.000 0.516 233 A N 0.485 123.292 122.820 -0.022 0.000 2.565 233 A HA 0.635 4.955 4.320 -0.001 0.000 0.298 233 A C -1.374 176.186 177.584 -0.040 0.000 1.062 233 A CA -0.574 51.447 52.037 -0.027 0.000 0.723 233 A CB 1.108 20.093 19.000 -0.025 0.000 1.282 233 A HN 0.453 nan 8.150 nan 0.000 0.400 234 V N 1.290 121.182 119.914 -0.037 0.000 2.735 234 V HA 0.828 4.948 4.120 -0.001 0.000 0.310 234 V C -0.447 175.622 176.094 -0.043 0.000 1.061 234 V CA -0.468 61.803 62.300 -0.049 0.000 0.913 234 V CB 1.862 33.653 31.823 -0.055 0.000 1.005 234 V HN 1.012 nan 8.190 nan 0.000 0.428 235 Q N 3.222 122.992 119.800 -0.050 0.000 2.406 235 Q HA 0.316 4.656 4.340 -0.001 0.000 0.244 235 Q C -0.961 175.006 176.000 -0.055 0.000 0.884 235 Q CA -0.376 55.404 55.803 -0.039 0.000 0.813 235 Q CB 1.438 30.162 28.738 -0.023 0.000 1.368 235 Q HN 0.649 nan 8.270 nan 0.000 0.439 236 K N 2.265 122.627 120.400 -0.063 0.000 2.276 236 K HA 0.529 4.849 4.320 -0.001 0.000 0.283 236 K C -0.998 175.615 176.600 0.022 0.000 1.044 236 K CA 0.238 56.492 56.287 -0.055 0.000 0.944 236 K CB 0.580 33.051 32.500 -0.049 0.000 1.012 236 K HN 0.805 nan 8.250 nan 0.000 0.472 237 S N 2.638 118.374 115.700 0.060 0.000 2.627 237 S HA 0.614 5.083 4.470 -0.001 0.000 0.283 237 S C -0.962 173.696 174.600 0.097 0.000 1.127 237 S CA -0.807 57.432 58.200 0.064 0.000 0.863 237 S CB 1.672 64.897 63.200 0.042 0.000 1.121 237 S HN 0.703 nan 8.310 nan 0.000 0.479 238 E N -0.436 119.808 120.200 0.073 0.000 4.014 238 E HA -0.159 4.191 4.350 -0.001 0.000 0.209 238 E C 0.529 177.173 176.600 0.074 0.000 1.457 238 E CA 1.215 57.656 56.400 0.070 0.000 2.314 238 E CB -1.745 27.999 29.700 0.074 0.000 2.109 238 E HN 1.083 nan 8.360 nan 0.000 0.486 239 G N -0.669 108.166 108.800 0.058 0.000 2.630 239 G HA2 0.598 4.558 3.960 -0.001 0.000 0.223 239 G HA3 0.598 4.558 3.960 -0.001 0.000 0.223 239 G C 0.598 175.524 174.900 0.042 0.000 1.434 239 G CA 0.964 46.090 45.100 0.044 0.000 1.057 239 G HN 1.358 nan 8.290 nan 0.000 0.570 240 G N -2.303 106.497 108.800 -0.000 0.000 2.828 240 G HA2 0.452 4.411 3.960 -0.001 0.000 0.463 240 G HA3 0.452 4.411 3.960 -0.001 0.000 0.463 240 G C -0.196 174.682 174.900 -0.036 0.000 1.394 240 G CA 0.112 45.177 45.100 -0.059 0.000 0.862 240 G HN 2.114 nan 8.290 nan 0.000 0.540 241 A N -0.709 122.032 122.820 -0.133 0.000 2.539 241 A HA 0.923 5.243 4.320 -0.001 0.000 0.296 241 A C -0.965 176.479 177.584 -0.234 0.000 1.073 241 A CA -0.514 51.493 52.037 -0.050 0.000 0.700 241 A CB 1.348 20.330 19.000 -0.029 0.000 1.296 241 A HN 1.398 nan 8.150 nan 0.000 0.405 242 F N 0.963 120.911 119.950 -0.003 0.000 2.538 242 F HA 0.530 5.056 4.527 -0.001 0.000 0.325 242 F C 0.552 176.347 175.800 -0.009 0.000 1.066 242 F CA -0.684 57.312 58.000 -0.007 0.000 0.946 242 F CB 1.971 40.968 39.000 -0.004 0.000 1.199 242 F HN 0.300 nan 8.300 nan 0.000 0.473 243 K N 2.324 122.822 120.400 0.164 0.000 2.118 243 K HA 0.254 4.573 4.320 -0.001 0.000 0.267 243 K C 1.033 177.698 176.600 0.108 0.000 0.991 243 K CA -0.416 55.926 56.287 0.093 0.000 0.916 243 K CB 1.405 33.932 32.500 0.046 0.000 1.041 243 K HN 0.703 nan 8.250 nan 0.000 0.455 244 L N 2.147 123.412 121.223 0.070 0.000 2.085 244 L HA -0.318 4.021 4.340 -0.001 0.000 0.218 244 L C 2.036 178.938 176.870 0.053 0.000 1.080 244 L CA 1.908 56.779 54.840 0.053 0.000 0.776 244 L CB 0.022 42.103 42.059 0.036 0.000 0.891 244 L HN 0.663 nan 8.230 nan 0.000 0.437 245 E N -0.496 119.737 120.200 0.055 0.000 2.158 245 E HA -0.221 4.128 4.350 -0.001 0.000 0.191 245 E C 1.728 178.380 176.600 0.086 0.000 0.982 245 E CA 0.925 57.360 56.400 0.058 0.000 0.823 245 E CB -0.409 29.315 29.700 0.040 0.000 0.766 245 E HN 0.627 nan 8.360 nan 0.000 0.468 246 E N 1.058 121.315 120.200 0.095 0.000 2.110 246 E HA -0.100 4.250 4.350 -0.001 0.000 0.193 246 E C 2.249 178.912 176.600 0.106 0.000 0.988 246 E CA 1.202 57.687 56.400 0.141 0.000 0.804 246 E CB 0.019 29.854 29.700 0.225 0.000 0.745 246 E HN 0.063 nan 8.360 nan 0.000 0.458 247 V N 1.060 121.008 119.914 0.057 0.000 2.270 247 V HA -0.286 3.834 4.120 -0.001 0.000 0.245 247 V C 2.291 178.360 176.094 -0.041 0.000 1.043 247 V CA 1.710 63.982 62.300 -0.045 0.000 1.014 247 V CB -0.435 31.364 31.823 -0.040 0.000 0.645 247 V HN 0.273 nan 8.190 nan 0.000 0.447 248 M N -0.868 118.739 119.600 0.012 0.000 2.089 248 M HA -0.284 4.195 4.480 -0.001 0.000 0.257 248 M C 2.236 178.547 176.300 0.017 0.000 1.071 248 M CA 2.699 58.013 55.300 0.024 0.000 1.096 248 M CB -0.730 31.898 32.600 0.046 0.000 1.330 248 M HN 0.511 nan 8.290 nan 0.000 0.403 249 Y N 0.595 120.851 120.300 -0.073 0.000 2.128 249 Y HA -0.262 4.288 4.550 -0.001 0.000 0.284 249 Y C 2.309 178.088 175.900 -0.202 0.000 1.154 249 Y CA 1.831 59.873 58.100 -0.097 0.000 1.149 249 Y CB -0.459 37.945 38.460 -0.094 0.000 0.976 249 Y HN 0.173 nan 8.280 nan 0.000 0.505 250 A N -0.225 122.294 122.820 -0.502 0.000 1.902 250 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 250 A C 2.340 179.712 177.584 -0.354 0.000 1.181 250 A CA 2.011 53.516 52.037 -0.886 0.000 0.623 250 A CB -1.394 17.145 19.000 -0.768 0.000 0.818 250 A HN 0.390 nan 8.150 nan 0.000 0.443 251 V N 0.340 120.139 119.914 -0.191 0.000 2.255 251 V HA -0.299 3.820 4.120 -0.001 0.000 0.247 251 V C 2.533 178.645 176.094 0.030 0.000 1.051 251 V CA 2.377 64.630 62.300 -0.078 0.000 1.018 251 V CB -0.825 30.990 31.823 -0.013 0.000 0.641 251 V HN 0.617 nan 8.190 nan 0.000 0.445 252 E N -0.099 120.120 120.200 0.033 0.000 2.058 252 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 252 E C 2.258 178.897 176.600 0.065 0.000 0.997 252 E CA 2.065 58.524 56.400 0.098 0.000 0.801 252 E CB -0.414 29.288 29.700 0.005 0.000 0.746 252 E HN 0.631 nan 8.360 nan 0.000 0.450 253 T N 1.238 115.721 114.554 -0.120 0.000 2.777 253 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 253 T C 2.059 176.862 174.700 0.170 0.000 1.040 253 T CA 1.140 63.231 62.100 -0.014 0.000 1.141 253 T CB -0.266 68.505 68.868 -0.161 0.000 0.868 253 T HN 0.252 nan 8.240 nan 0.000 0.444 254 A N 1.169 124.113 122.820 0.206 0.000 1.903 254 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 254 A C 2.016 179.602 177.584 0.003 0.000 1.191 254 A CA 1.602 53.699 52.037 0.101 0.000 0.638 254 A CB -1.222 17.794 19.000 0.026 0.000 0.823 254 A HN 0.522 nan 8.150 nan 0.000 0.451 255 F N 0.046 120.018 119.950 0.036 0.000 2.216 255 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 255 F C 2.421 178.227 175.800 0.010 0.000 1.085 255 F CA 1.798 59.805 58.000 0.012 0.000 1.326 255 F CB 0.061 39.057 39.000 -0.006 0.000 1.027 255 F HN 0.312 nan 8.300 nan 0.000 0.497 256 K N 0.391 120.919 120.400 0.214 0.000 2.044 256 K HA -0.122 4.198 4.320 -0.001 0.000 0.204 256 K C 1.964 178.616 176.600 0.086 0.000 1.049 256 K CA 0.896 57.261 56.287 0.129 0.000 0.945 256 K CB 0.018 32.581 32.500 0.105 0.000 0.724 256 K HN -0.050 nan 8.250 nan 0.000 0.440 257 K N 1.166 121.618 120.400 0.087 0.000 2.057 257 K HA -0.069 4.251 4.320 -0.001 0.000 0.207 257 K C 2.252 178.827 176.600 -0.042 0.000 1.049 257 K CA 1.469 57.779 56.287 0.038 0.000 0.931 257 K CB -0.779 31.794 32.500 0.120 0.000 0.714 257 K HN 0.327 nan 8.250 nan 0.000 0.440 258 A N 1.609 124.421 122.820 -0.013 0.000 1.892 258 A HA -0.240 4.080 4.320 -0.001 0.000 0.218 258 A C 2.239 179.816 177.584 -0.012 0.000 1.188 258 A CA 2.106 54.124 52.037 -0.032 0.000 0.631 258 A CB -0.486 18.502 19.000 -0.020 0.000 0.822 258 A HN 0.328 nan 8.150 nan 0.000 0.447 259 E N 0.161 120.381 120.200 0.032 0.000 2.153 259 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 259 E C 1.858 178.452 176.600 -0.009 0.000 0.988 259 E CA 1.676 58.091 56.400 0.024 0.000 0.811 259 E CB -0.287 29.440 29.700 0.045 0.000 0.746 259 E HN 0.742 nan 8.360 nan 0.000 0.466 260 E N -0.526 119.659 120.200 -0.026 0.000 2.107 260 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 260 E C 2.103 178.653 176.600 -0.083 0.000 0.982 260 E CA 0.994 57.367 56.400 -0.044 0.000 0.809 260 E CB -0.032 29.644 29.700 -0.041 0.000 0.756 260 E HN 0.347 nan 8.360 nan 0.000 0.459 261 I N 0.357 120.850 120.570 -0.129 0.000 2.277 261 I HA -0.196 3.973 4.170 -0.001 0.000 0.243 261 I C 2.614 178.676 176.117 -0.092 0.000 1.094 261 I CA 0.640 61.844 61.300 -0.160 0.000 1.393 261 I CB -0.181 37.665 38.000 -0.257 0.000 1.078 261 I HN -0.016 nan 8.210 nan 0.000 0.417 262 R N 1.641 122.103 120.500 -0.063 0.000 2.134 262 R HA -0.244 4.096 4.340 -0.001 0.000 0.248 262 R C 2.247 178.531 176.300 -0.026 0.000 1.143 262 R CA 1.863 57.944 56.100 -0.032 0.000 0.957 262 R CB -0.121 30.173 30.300 -0.010 0.000 0.867 262 R HN 0.263 nan 8.270 nan 0.000 0.441 263 K N -0.027 120.357 120.400 -0.026 0.000 2.103 263 K HA -0.165 4.154 4.320 -0.001 0.000 0.207 263 K C 2.091 178.678 176.600 -0.022 0.000 1.048 263 K CA 1.544 57.820 56.287 -0.019 0.000 0.930 263 K CB -0.147 32.344 32.500 -0.015 0.000 0.716 263 K HN 0.297 nan 8.250 nan 0.000 0.444 264 L N 0.633 121.835 121.223 -0.034 0.000 2.131 264 L HA -0.097 4.243 4.340 -0.001 0.000 0.206 264 L C 2.359 179.213 176.870 -0.026 0.000 1.087 264 L CA 0.695 55.516 54.840 -0.032 0.000 0.767 264 L CB -0.397 41.635 42.059 -0.046 0.000 0.917 264 L HN 0.128 nan 8.230 nan 0.000 0.441 265 I N -0.330 120.221 120.570 -0.031 0.000 2.118 265 I HA -0.339 3.831 4.170 -0.001 0.000 0.241 265 I C 2.461 178.570 176.117 -0.013 0.000 1.070 265 I CA 1.235 62.522 61.300 -0.022 0.000 1.327 265 I CB -0.290 37.695 38.000 -0.024 0.000 1.034 265 I HN 0.215 nan 8.210 nan 0.000 0.405 266 L N 0.648 121.864 121.223 -0.012 0.000 2.042 266 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 266 L C 2.478 179.344 176.870 -0.005 0.000 1.076 266 L CA 1.798 56.634 54.840 -0.007 0.000 0.749 266 L CB -1.065 40.991 42.059 -0.005 0.000 0.893 266 L HN 0.279 nan 8.230 nan 0.000 0.432 267 E N -0.956 119.240 120.200 -0.007 0.000 2.077 267 E HA -0.198 4.151 4.350 -0.001 0.000 0.193 267 E C 2.215 178.813 176.600 -0.003 0.000 0.989 267 E CA 1.171 57.569 56.400 -0.005 0.000 0.800 267 E CB -0.204 29.493 29.700 -0.005 0.000 0.746 267 E HN 0.510 nan 8.360 nan 0.000 0.452 268 A N 0.978 123.795 122.820 -0.004 0.000 1.898 268 A HA -0.111 4.209 4.320 -0.001 0.000 0.216 268 A C 2.512 180.095 177.584 -0.001 0.000 1.181 268 A CA 0.922 52.957 52.037 -0.002 0.000 0.620 268 A CB -0.592 18.406 19.000 -0.003 0.000 0.819 268 A HN 0.104 nan 8.150 nan 0.000 0.442 269 V N 0.447 120.360 119.914 -0.001 0.000 2.287 269 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 269 V C 2.572 178.666 176.094 0.001 0.000 1.053 269 V CA 2.271 64.571 62.300 0.000 0.000 1.027 269 V CB -0.676 31.147 31.823 -0.000 0.000 0.646 269 V HN 0.529 nan 8.190 nan 0.000 0.447 270 E N 0.146 120.347 120.200 0.000 0.000 2.076 270 E HA -0.191 4.158 4.350 -0.001 0.000 0.190 270 E C 2.197 178.798 176.600 0.001 0.000 0.979 270 E CA 1.150 57.550 56.400 0.001 0.000 0.807 270 E CB -0.292 29.408 29.700 0.000 0.000 0.761 270 E HN 0.665 nan 8.360 nan 0.000 0.454 271 K N 1.177 121.577 120.400 0.001 0.000 2.218 271 K HA -0.098 4.222 4.320 -0.001 0.000 0.205 271 K C 1.713 178.314 176.600 0.002 0.000 1.046 271 K CA 1.389 57.677 56.287 0.002 0.000 0.933 271 K CB -0.041 32.460 32.500 0.002 0.000 0.728 271 K HN 0.045 nan 8.250 nan 0.000 0.454 272 A N 0.468 123.289 122.820 0.002 0.000 2.218 272 A HA 0.068 4.388 4.320 -0.001 0.000 0.209 272 A C 1.158 178.744 177.584 0.003 0.000 1.168 272 A CA 0.347 52.385 52.037 0.003 0.000 0.804 272 A CB -0.003 18.999 19.000 0.003 0.000 0.834 272 A HN 0.354 nan 8.150 nan 0.000 0.482 273 K N -0.406 119.995 120.400 0.002 0.000 2.374 273 K HA 0.155 4.475 4.320 -0.001 0.000 0.196 273 K C 0.452 177.053 176.600 0.002 0.000 1.023 273 K CA -0.112 56.176 56.287 0.002 0.000 1.103 273 K CB 0.250 32.751 32.500 0.002 0.000 0.848 273 K HN 0.411 nan 8.250 nan 0.000 0.528 274 Q N 0.000 119.801 119.800 0.002 0.000 2.315 274 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 274 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 274 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 274 Q HN 0.000 nan 8.270 nan 0.000 0.481