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 1xnf_1_B DATA FIRST_RESID 23 DATA SEQUENCE SWRKSEVLAV PLQPTLQQEV ILARXEQILA SRALTDDERA QLLYERGVLY DATA SEQUENCE DSLGLRALAR NDFSQALAIR PDXPEVFNYL GIYLTQAGNF DAAYEAFDSV DATA SEQUENCE LELDPTYNYA HLNRGIALYY GGRDKLAQDD LLAFYQDDPN DPFRSLWLYL DATA SEQUENCE AEQKLDEKQA KEVLKQHFEK SDKEQWGWNI VEFYLGNISE QTLXERLKAD DATA SEQUENCE ATDNTSLAEH LSETNFYLGK YYLSLGDLDS ATALFKLAVA NNVHNFVEHR DATA SEQUENCE YALLELSLLG QD 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.519 174.600 -0.136 0.000 1.055 23 S CA 0.000 58.144 58.200 -0.093 0.000 1.107 23 S CB 0.000 63.251 63.200 0.084 0.000 0.593 24 W N 4.221 125.519 121.300 -0.003 0.000 2.321 24 W HA -0.191 4.467 4.660 -0.004 0.000 0.285 24 W C 1.641 178.157 176.519 -0.006 0.000 1.213 24 W CA 1.751 59.093 57.345 -0.005 0.000 1.205 24 W CB -0.746 28.707 29.460 -0.012 0.000 1.134 24 W HN 0.696 nan 8.180 nan 0.000 0.549 25 R N 1.421 121.080 120.500 -1.401 0.000 2.148 25 R HA -0.062 4.275 4.340 -0.004 0.000 0.227 25 R C 1.915 177.911 176.300 -0.506 0.000 1.103 25 R CA 1.388 56.698 56.100 -1.318 0.000 0.983 25 R CB -0.803 28.753 30.300 -1.241 0.000 0.874 25 R HN 0.132 nan 8.270 nan 0.000 0.451 26 K N 0.738 120.935 120.400 -0.338 0.000 2.283 26 K HA 0.045 4.362 4.320 -0.004 0.000 0.202 26 K C 1.392 177.935 176.600 -0.095 0.000 1.048 26 K CA 1.197 57.380 56.287 -0.174 0.000 0.948 26 K CB 0.172 32.597 32.500 -0.126 0.000 0.742 26 K HN 0.115 nan 8.250 nan 0.000 0.458 27 S N 0.601 116.262 115.700 -0.065 0.000 2.575 27 S HA 0.047 4.515 4.470 -0.004 0.000 0.215 27 S C 0.296 174.915 174.600 0.032 0.000 0.966 27 S CA 0.114 58.319 58.200 0.009 0.000 0.911 27 S CB 0.158 63.393 63.200 0.058 0.000 0.780 27 S HN 0.205 nan 8.310 nan 0.000 0.514 28 E N 1.484 121.687 120.200 0.005 0.000 2.392 28 E HA 0.140 4.487 4.350 -0.004 0.000 0.256 28 E C -0.233 176.385 176.600 0.029 0.000 1.145 28 E CA -0.062 56.365 56.400 0.046 0.000 0.929 28 E CB 0.775 30.487 29.700 0.020 0.000 0.998 28 E HN -0.053 nan 8.360 nan 0.000 0.442 29 V N 3.662 123.605 119.914 0.048 0.000 2.455 29 V HA 0.205 4.322 4.120 -0.004 0.000 0.273 29 V C 0.302 176.416 176.094 0.033 0.000 1.045 29 V CA -0.003 62.321 62.300 0.039 0.000 0.976 29 V CB -0.013 31.841 31.823 0.052 0.000 0.993 29 V HN 0.335 nan 8.190 nan 0.000 0.475 30 L N 4.318 125.550 121.223 0.014 0.000 2.401 30 L HA 0.857 5.195 4.340 -0.004 0.000 0.266 30 L C 0.105 176.975 176.870 -0.001 0.000 0.991 30 L CA -0.564 54.280 54.840 0.006 0.000 0.818 30 L CB 2.127 44.177 42.059 -0.014 0.000 1.321 30 L HN 0.674 nan 8.230 nan 0.000 0.413 31 A N 1.830 124.648 122.820 -0.003 0.000 2.269 31 A HA 0.766 5.084 4.320 -0.004 0.000 0.327 31 A C -0.449 177.123 177.584 -0.020 0.000 1.112 31 A CA -0.562 51.465 52.037 -0.015 0.000 0.865 31 A CB 1.253 20.239 19.000 -0.023 0.000 1.227 31 A HN 0.380 nan 8.150 nan 0.000 0.498 32 V N 2.448 122.347 119.914 -0.026 0.000 2.470 32 V HA 0.181 4.299 4.120 -0.004 0.000 0.276 32 V C -2.105 173.969 176.094 -0.033 0.000 1.040 32 V CA -0.944 61.340 62.300 -0.026 0.000 1.008 32 V CB 0.350 32.158 31.823 -0.026 0.000 0.990 32 V HN 0.713 nan 8.190 nan 0.000 0.477 33 P HA -0.005 nan 4.420 nan 0.000 0.263 33 P C -0.304 176.968 177.300 -0.046 0.000 1.175 33 P CA -0.276 62.801 63.100 -0.037 0.000 0.761 33 P CB 0.241 31.931 31.700 -0.018 0.000 0.794 34 L N 4.056 125.231 121.223 -0.080 0.000 2.490 34 L HA 0.044 4.381 4.340 -0.004 0.000 0.274 34 L C 0.833 177.687 176.870 -0.027 0.000 1.201 34 L CA 0.976 55.770 54.840 -0.077 0.000 0.869 34 L CB -0.523 41.454 42.059 -0.136 0.000 1.123 34 L HN 0.381 nan 8.230 nan 0.000 0.484 35 Q N 3.351 123.141 119.800 -0.016 0.000 2.348 35 Q HA 0.535 4.872 4.340 -0.004 0.000 0.271 35 Q C -2.085 173.916 176.000 0.002 0.000 1.067 35 Q CA -2.103 53.702 55.803 0.004 0.000 0.839 35 Q CB 0.860 29.594 28.738 -0.007 0.000 1.354 35 Q HN 0.362 nan 8.270 nan 0.000 0.447 36 P HA -0.002 nan 4.420 nan 0.000 0.265 36 P C -0.268 177.022 177.300 -0.016 0.000 1.187 36 P CA 0.177 63.272 63.100 -0.008 0.000 0.766 36 P CB 0.248 31.940 31.700 -0.014 0.000 0.820 37 T N -0.216 114.325 114.554 -0.022 0.000 2.899 37 T HA 0.164 4.512 4.350 -0.004 0.000 0.284 37 T C 1.022 175.707 174.700 -0.025 0.000 1.004 37 T CA -0.799 61.287 62.100 -0.023 0.000 1.043 37 T CB 0.626 69.479 68.868 -0.025 0.000 1.013 37 T HN 0.162 nan 8.240 nan 0.000 0.518 38 L N 1.963 123.172 121.223 -0.023 0.000 2.012 38 L HA -0.011 4.327 4.340 -0.004 0.000 0.210 38 L C 3.180 180.034 176.870 -0.028 0.000 1.073 38 L CA 2.805 57.631 54.840 -0.024 0.000 0.748 38 L CB -1.681 40.366 42.059 -0.020 0.000 0.891 38 L HN 0.982 nan 8.230 nan 0.000 0.431 39 Q N -0.961 118.822 119.800 -0.027 0.000 2.124 39 Q HA -0.278 4.060 4.340 -0.004 0.000 0.202 39 Q C 2.173 178.149 176.000 -0.040 0.000 0.977 39 Q CA 2.101 57.886 55.803 -0.030 0.000 0.850 39 Q CB -0.986 27.737 28.738 -0.025 0.000 0.901 39 Q HN 0.786 nan 8.270 nan 0.000 0.429 40 Q N -0.433 119.342 119.800 -0.042 0.000 2.079 40 Q HA -0.148 4.190 4.340 -0.004 0.000 0.200 40 Q C 2.167 178.127 176.000 -0.068 0.000 0.974 40 Q CA 1.525 57.294 55.803 -0.057 0.000 0.840 40 Q CB 0.079 28.786 28.738 -0.052 0.000 0.898 40 Q HN 0.818 nan 8.270 nan 0.000 0.430 41 E N -0.135 120.034 120.200 -0.053 0.000 2.072 41 E HA -0.138 4.210 4.350 -0.004 0.000 0.191 41 E C 2.125 178.693 176.600 -0.054 0.000 0.985 41 E CA 1.096 57.465 56.400 -0.052 0.000 0.801 41 E CB 0.059 29.738 29.700 -0.035 0.000 0.750 41 E HN 0.126 nan 8.360 nan 0.000 0.452 42 V N 1.665 121.552 119.914 -0.046 0.000 2.287 42 V HA -0.275 3.842 4.120 -0.004 0.000 0.248 42 V C 2.264 178.325 176.094 -0.055 0.000 1.053 42 V CA 1.617 63.891 62.300 -0.043 0.000 1.027 42 V CB -0.384 31.419 31.823 -0.034 0.000 0.646 42 V HN 0.245 nan 8.190 nan 0.000 0.447 43 I N -0.777 119.754 120.570 -0.064 0.000 2.226 43 I HA -0.247 3.921 4.170 -0.004 0.000 0.245 43 I C 2.311 178.363 176.117 -0.108 0.000 1.100 43 I CA 1.499 62.753 61.300 -0.078 0.000 1.374 43 I CB -0.268 37.684 38.000 -0.080 0.000 1.057 43 I HN 0.243 nan 8.210 nan 0.000 0.413 44 L N 0.307 121.449 121.223 -0.134 0.000 2.046 44 L HA -0.217 4.121 4.340 -0.004 0.000 0.208 44 L C 2.837 179.634 176.870 -0.123 0.000 1.077 44 L CA 1.340 56.070 54.840 -0.183 0.000 0.747 44 L CB -0.673 41.261 42.059 -0.209 0.000 0.896 44 L HN 0.254 nan 8.230 nan 0.000 0.432 45 A N 0.369 123.140 122.820 -0.082 0.000 1.908 45 A HA -0.155 4.163 4.320 -0.004 0.000 0.218 45 A C 1.992 179.544 177.584 -0.054 0.000 1.181 45 A CA 1.723 53.727 52.037 -0.056 0.000 0.627 45 A CB -0.907 18.068 19.000 -0.042 0.000 0.818 45 A HN 0.378 nan 8.150 nan 0.000 0.445 49 Q N 0.948 120.729 119.800 -0.032 0.000 2.079 49 Q HA 0.021 4.359 4.340 -0.004 0.000 0.200 49 Q C 2.252 178.239 176.000 -0.022 0.000 0.974 49 Q CA 1.404 57.192 55.803 -0.024 0.000 0.840 49 Q CB 0.012 28.736 28.738 -0.023 0.000 0.898 49 Q HN 0.489 nan 8.270 nan 0.000 0.430 50 I N 0.464 121.019 120.570 -0.025 0.000 2.202 50 I HA -0.261 3.907 4.170 -0.004 0.000 0.242 50 I C 2.255 178.362 176.117 -0.018 0.000 1.091 50 I CA 0.878 62.166 61.300 -0.020 0.000 1.368 50 I CB -0.332 37.654 38.000 -0.022 0.000 1.058 50 I HN 0.108 nan 8.210 nan 0.000 0.410 51 L N 0.624 121.834 121.223 -0.022 0.000 2.131 51 L HA -0.195 4.143 4.340 -0.004 0.000 0.210 51 L C 2.724 179.586 176.870 -0.014 0.000 1.092 51 L CA 1.213 56.042 54.840 -0.018 0.000 0.759 51 L CB -0.616 41.429 42.059 -0.023 0.000 0.903 51 L HN 0.253 nan 8.230 nan 0.000 0.435 52 A N -0.558 122.252 122.820 -0.015 0.000 2.066 52 A HA -0.054 4.264 4.320 -0.004 0.000 0.218 52 A C 1.540 179.117 177.584 -0.011 0.000 1.157 52 A CA 0.883 52.913 52.037 -0.013 0.000 0.670 52 A CB -0.389 18.603 19.000 -0.014 0.000 0.804 52 A HN 0.462 nan 8.150 nan 0.000 0.453 53 S N -1.649 114.045 115.700 -0.011 0.000 2.632 53 S HA 0.513 4.980 4.470 -0.004 0.000 0.267 53 S C 0.883 175.479 174.600 -0.007 0.000 1.276 53 S CA 0.298 58.493 58.200 -0.009 0.000 0.998 53 S CB 1.197 64.392 63.200 -0.009 0.000 0.953 53 S HN 0.743 nan 8.310 nan 0.000 0.547 54 R N -0.152 120.345 120.500 -0.005 0.000 2.359 54 R HA 0.643 4.981 4.340 -0.004 0.000 0.231 54 R C 1.305 177.604 176.300 -0.003 0.000 0.913 54 R CA 0.474 56.571 56.100 -0.004 0.000 1.075 54 R CB -1.178 29.120 30.300 -0.004 0.000 1.087 54 R HN 1.142 nan 8.270 nan 0.000 0.515 55 A N 0.004 122.822 122.820 -0.003 0.000 2.684 55 A HA 0.674 4.992 4.320 -0.004 0.000 0.288 55 A C 0.388 177.971 177.584 -0.001 0.000 1.337 55 A CA 0.490 52.526 52.037 -0.002 0.000 0.946 55 A CB -0.610 18.389 19.000 -0.003 0.000 1.093 55 A HN 1.069 nan 8.150 nan 0.000 0.543 56 L N 0.218 121.441 121.223 0.000 0.000 2.362 56 L HA 0.841 5.178 4.340 -0.004 0.000 0.275 56 L C 0.482 177.354 176.870 0.004 0.000 0.998 56 L CA -0.347 54.495 54.840 0.002 0.000 0.820 56 L CB 0.359 42.419 42.059 0.002 0.000 1.270 56 L HN 0.533 nan 8.230 nan 0.000 0.415 57 T N -1.641 112.916 114.554 0.005 0.000 2.860 57 T HA 0.224 4.571 4.350 -0.004 0.000 0.299 57 T C 0.703 175.408 174.700 0.008 0.000 1.045 57 T CA 0.370 62.474 62.100 0.006 0.000 1.071 57 T CB 0.573 69.445 68.868 0.006 0.000 0.985 57 T HN 0.684 nan 8.240 nan 0.000 0.537 58 D N 0.656 121.061 120.400 0.007 0.000 2.116 58 D HA -0.116 4.522 4.640 -0.004 0.000 0.193 58 D C 1.777 178.084 176.300 0.012 0.000 0.998 58 D CA 1.312 55.317 54.000 0.009 0.000 0.836 58 D CB -0.302 40.502 40.800 0.008 0.000 0.951 58 D HN 0.625 nan 8.370 nan 0.000 0.449 59 D N 0.521 120.928 120.400 0.011 0.000 2.123 59 D HA -0.133 4.505 4.640 -0.004 0.000 0.196 59 D C 1.899 178.209 176.300 0.017 0.000 0.992 59 D CA 0.808 54.816 54.000 0.012 0.000 0.833 59 D CB -0.129 40.676 40.800 0.010 0.000 0.954 59 D HN 0.419 nan 8.370 nan 0.000 0.455 60 E N 0.176 120.386 120.200 0.016 0.000 2.150 60 E HA -0.118 4.230 4.350 -0.004 0.000 0.193 60 E C 2.165 178.778 176.600 0.022 0.000 0.985 60 E CA 0.360 56.771 56.400 0.018 0.000 0.814 60 E CB 0.120 29.828 29.700 0.013 0.000 0.752 60 E HN 0.113 nan 8.360 nan 0.000 0.466 61 R N 0.540 121.051 120.500 0.019 0.000 2.073 61 R HA -0.064 4.273 4.340 -0.004 0.000 0.229 61 R C 2.254 178.574 176.300 0.034 0.000 1.120 61 R CA 1.188 57.300 56.100 0.019 0.000 0.967 61 R CB -0.126 30.181 30.300 0.013 0.000 0.862 61 R HN 0.129 nan 8.270 nan 0.000 0.436 62 A N 0.393 123.234 122.820 0.037 0.000 1.877 62 A HA -0.229 4.088 4.320 -0.004 0.000 0.216 62 A C 2.052 179.690 177.584 0.091 0.000 1.186 62 A CA 1.517 53.586 52.037 0.053 0.000 0.620 62 A CB -0.620 18.399 19.000 0.032 0.000 0.822 62 A HN 0.360 nan 8.150 nan 0.000 0.443 63 Q N -0.508 119.337 119.800 0.075 0.000 2.061 63 Q HA -0.171 4.167 4.340 -0.004 0.000 0.204 63 Q C 1.883 177.966 176.000 0.138 0.000 0.984 63 Q CA 2.042 57.908 55.803 0.107 0.000 0.846 63 Q CB -0.600 28.177 28.738 0.066 0.000 0.902 63 Q HN 0.514 nan 8.270 nan 0.000 0.421 64 L N -0.659 120.609 121.223 0.076 0.000 2.056 64 L HA -0.087 4.251 4.340 -0.004 0.000 0.207 64 L C 1.865 178.751 176.870 0.028 0.000 1.078 64 L CA 1.302 56.167 54.840 0.042 0.000 0.749 64 L CB -0.696 41.370 42.059 0.011 0.000 0.901 64 L HN 0.284 nan 8.230 nan 0.000 0.433 65 L N -1.217 120.032 121.223 0.044 0.000 2.046 65 L HA -0.249 4.089 4.340 -0.004 0.000 0.208 65 L C 2.438 179.344 176.870 0.060 0.000 1.077 65 L CA 1.878 56.733 54.840 0.025 0.000 0.747 65 L CB -1.639 40.446 42.059 0.044 0.000 0.896 65 L HN 0.436 nan 8.230 nan 0.000 0.432 66 Y N 0.935 121.272 120.300 0.061 0.000 2.128 66 Y HA -0.274 4.272 4.550 -0.006 0.000 0.284 66 Y C 2.501 178.469 175.900 0.114 0.000 1.154 66 Y CA 2.053 60.255 58.100 0.170 0.000 1.149 66 Y CB -0.103 38.451 38.460 0.157 0.000 0.976 66 Y HN 0.334 nan 8.280 nan 0.000 0.505 67 E N -0.252 119.972 120.200 0.040 0.000 2.110 67 E HA -0.246 4.102 4.350 -0.004 0.000 0.193 67 E C 2.340 178.820 176.600 -0.201 0.000 0.988 67 E CA 1.190 57.540 56.400 -0.082 0.000 0.804 67 E CB -0.225 29.484 29.700 0.014 0.000 0.745 67 E HN 0.411 nan 8.360 nan 0.000 0.458 68 R N 0.344 120.719 120.500 -0.208 0.000 2.092 68 R HA -0.092 4.246 4.340 -0.004 0.000 0.231 68 R C 2.322 178.393 176.300 -0.382 0.000 1.119 68 R CA 1.323 57.230 56.100 -0.322 0.000 0.970 68 R CB -0.279 29.838 30.300 -0.306 0.000 0.864 68 R HN 0.208 nan 8.270 nan 0.000 0.440 69 G N 0.003 108.534 108.800 -0.448 0.000 2.418 69 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 69 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 69 G C 1.377 175.912 174.900 -0.609 0.000 1.158 69 G CA 0.832 45.419 45.100 -0.854 0.000 0.771 69 G HN 0.201 nan 8.290 nan 0.000 0.545 70 V N 0.838 120.502 119.914 -0.416 0.000 2.287 70 V HA -0.167 3.950 4.120 -0.004 0.000 0.248 70 V C 2.692 178.709 176.094 -0.130 0.000 1.053 70 V CA 1.709 63.865 62.300 -0.240 0.000 1.027 70 V CB -0.554 31.129 31.823 -0.232 0.000 0.646 70 V HN 0.348 nan 8.190 nan 0.000 0.447 71 L N -0.820 120.296 121.223 -0.179 0.000 2.017 71 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 71 L C 2.307 179.118 176.870 -0.098 0.000 1.073 71 L CA 2.084 56.833 54.840 -0.152 0.000 0.745 71 L CB -0.977 40.941 42.059 -0.234 0.000 0.894 71 L HN 0.324 nan 8.230 nan 0.000 0.432 72 Y N 0.140 120.326 120.300 -0.191 0.000 2.181 72 Y HA -0.243 4.304 4.550 -0.005 0.000 0.288 72 Y C 2.571 178.375 175.900 -0.160 0.000 1.146 72 Y CA 1.590 59.574 58.100 -0.193 0.000 1.164 72 Y CB -0.900 37.413 38.460 -0.244 0.000 0.982 72 Y HN 0.459 nan 8.280 nan 0.000 0.515 73 D N -0.633 119.796 120.400 0.047 0.000 2.104 73 D HA -0.193 4.445 4.640 -0.004 0.000 0.194 73 D C 2.224 178.583 176.300 0.098 0.000 0.994 73 D CA 1.836 55.905 54.000 0.115 0.000 0.830 73 D CB -0.221 40.714 40.800 0.226 0.000 0.959 73 D HN 0.255 nan 8.370 nan 0.000 0.452 74 S N -0.637 115.108 115.700 0.075 0.000 2.469 74 S HA -0.103 4.365 4.470 -0.004 0.000 0.238 74 S C 1.812 176.429 174.600 0.028 0.000 0.998 74 S CA 0.624 58.865 58.200 0.067 0.000 0.957 74 S CB -0.463 62.763 63.200 0.043 0.000 0.764 74 S HN 0.410 nan 8.310 nan 0.000 0.514 75 L N 0.495 121.675 121.223 -0.072 0.000 2.607 75 L HA 0.388 4.726 4.340 -0.004 0.000 0.228 75 L C 1.768 178.254 176.870 -0.639 0.000 1.123 75 L CA 0.292 55.003 54.840 -0.214 0.000 0.890 75 L CB -0.182 41.823 42.059 -0.090 0.000 1.103 75 L HN 0.564 nan 8.230 nan 0.000 0.468 76 G N 0.712 109.202 108.800 -0.517 0.000 2.157 76 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.248 76 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.248 76 G C 0.209 174.954 174.900 -0.258 0.000 0.979 76 G CA -0.229 44.576 45.100 -0.491 0.000 0.650 76 G HN 0.239 nan 8.290 nan 0.000 0.529 77 L N 0.734 121.829 121.223 -0.213 0.000 2.512 77 L HA 0.407 4.745 4.340 -0.004 0.000 0.247 77 L C 1.918 178.626 176.870 -0.270 0.000 1.204 77 L CA -0.598 54.092 54.840 -0.250 0.000 1.153 77 L CB 0.365 42.248 42.059 -0.294 0.000 1.415 77 L HN 0.137 nan 8.230 nan 0.000 0.406 78 R N 0.738 121.078 120.500 -0.267 0.000 2.153 78 R HA -0.028 4.309 4.340 -0.004 0.000 0.218 78 R C 2.232 178.245 176.300 -0.478 0.000 1.072 78 R CA 1.101 56.964 56.100 -0.394 0.000 0.990 78 R CB 0.021 29.977 30.300 -0.572 0.000 0.889 78 R HN 0.667 nan 8.270 nan 0.000 0.452 79 A N 1.130 123.727 122.820 -0.370 0.000 1.897 79 A HA -0.072 4.245 4.320 -0.004 0.000 0.215 79 A C 2.079 179.483 177.584 -0.301 0.000 1.181 79 A CA 0.923 52.780 52.037 -0.300 0.000 0.620 79 A CB -0.382 18.474 19.000 -0.241 0.000 0.821 79 A HN 0.158 nan 8.150 nan 0.000 0.443 80 L N -0.748 120.224 121.223 -0.419 0.000 2.141 80 L HA -0.176 4.162 4.340 -0.004 0.000 0.209 80 L C 3.062 179.670 176.870 -0.435 0.000 1.094 80 L CA 0.895 55.397 54.840 -0.563 0.000 0.763 80 L CB -0.499 40.855 42.059 -1.175 0.000 0.908 80 L HN 0.455 nan 8.230 nan 0.000 0.437 81 A N 0.179 122.772 122.820 -0.378 0.000 1.873 81 A HA -0.244 4.074 4.320 -0.004 0.000 0.215 81 A C 2.432 179.693 177.584 -0.538 0.000 1.186 81 A CA 1.697 53.453 52.037 -0.469 0.000 0.616 81 A CB -0.574 18.250 19.000 -0.293 0.000 0.823 81 A HN 0.331 nan 8.150 nan 0.000 0.442 82 R N -0.117 120.335 120.500 -0.080 0.000 2.091 82 R HA -0.244 4.094 4.340 -0.004 0.000 0.238 82 R C 2.140 178.448 176.300 0.015 0.000 1.136 82 R CA 2.084 58.291 56.100 0.179 0.000 0.959 82 R CB -0.440 29.950 30.300 0.149 0.000 0.856 82 R HN 0.613 nan 8.270 nan 0.000 0.437 83 N N 0.614 119.257 118.700 -0.096 0.000 2.069 83 N HA -0.185 4.552 4.740 -0.004 0.000 0.191 83 N C 1.156 176.620 175.510 -0.076 0.000 1.031 83 N CA 2.208 55.208 53.050 -0.082 0.000 0.852 83 N CB -0.290 38.128 38.487 -0.116 0.000 1.018 83 N HN 0.231 nan 8.380 nan 0.000 0.423 84 D N -0.629 119.679 120.400 -0.153 0.000 2.117 84 D HA -0.095 4.543 4.640 -0.004 0.000 0.198 84 D C 1.741 178.013 176.300 -0.047 0.000 0.982 84 D CA 0.869 54.785 54.000 -0.140 0.000 0.828 84 D CB -0.472 40.189 40.800 -0.231 0.000 0.967 84 D HN 0.392 nan 8.370 nan 0.000 0.464 85 F N 0.995 120.941 119.950 -0.007 0.000 2.134 85 F HA -0.159 4.366 4.527 -0.003 0.000 0.299 85 F C 2.718 178.500 175.800 -0.030 0.000 1.097 85 F CA 0.626 58.627 58.000 0.002 0.000 1.264 85 F CB -0.091 38.905 39.000 -0.006 0.000 1.001 85 F HN -0.125 nan 8.300 nan 0.000 0.479 86 S N -0.342 115.446 115.700 0.148 0.000 2.368 86 S HA -0.205 4.262 4.470 -0.004 0.000 0.224 86 S C 1.840 176.449 174.600 0.014 0.000 1.029 86 S CA 1.046 59.268 58.200 0.037 0.000 0.988 86 S CB -0.376 62.838 63.200 0.023 0.000 0.838 86 S HN 0.422 nan 8.310 nan 0.000 0.462 87 Q N 0.670 120.482 119.800 0.021 0.000 2.124 87 Q HA -0.059 4.279 4.340 -0.004 0.000 0.202 87 Q C 2.491 178.504 176.000 0.022 0.000 0.977 87 Q CA 1.361 57.170 55.803 0.011 0.000 0.850 87 Q CB -0.339 28.400 28.738 0.002 0.000 0.901 87 Q HN 0.596 nan 8.270 nan 0.000 0.429 88 A N 0.851 123.702 122.820 0.053 0.000 1.873 88 A HA -0.167 4.150 4.320 -0.004 0.000 0.215 88 A C 2.042 179.640 177.584 0.024 0.000 1.186 88 A CA 1.043 53.118 52.037 0.063 0.000 0.616 88 A CB -0.616 18.471 19.000 0.144 0.000 0.823 88 A HN 0.333 nan 8.150 nan 0.000 0.442 89 L N -0.209 121.011 121.223 -0.005 0.000 2.079 89 L HA -0.102 4.236 4.340 -0.004 0.000 0.210 89 L C 2.636 179.480 176.870 -0.043 0.000 1.081 89 L CA 2.085 56.881 54.840 -0.073 0.000 0.752 89 L CB -0.546 41.392 42.059 -0.201 0.000 0.896 89 L HN 0.349 nan 8.230 nan 0.000 0.433 90 A N -0.758 122.047 122.820 -0.025 0.000 2.015 90 A HA -0.098 4.220 4.320 -0.004 0.000 0.219 90 A C 2.209 179.793 177.584 0.000 0.000 1.163 90 A CA 1.716 53.747 52.037 -0.010 0.000 0.646 90 A CB -0.710 18.286 19.000 -0.007 0.000 0.806 90 A HN 0.516 nan 8.150 nan 0.000 0.448 91 I N -1.708 118.863 120.570 0.003 0.000 2.333 91 I HA -0.029 4.139 4.170 -0.004 0.000 0.246 91 I C 1.521 177.642 176.117 0.007 0.000 1.106 91 I CA 0.831 62.135 61.300 0.007 0.000 1.411 91 I CB 0.101 38.108 38.000 0.011 0.000 1.082 91 I HN 0.249 nan 8.210 nan 0.000 0.420 92 R N 1.227 121.729 120.500 0.004 0.000 2.545 92 R HA 0.253 4.591 4.340 -0.004 0.000 0.289 92 R C -2.373 173.928 176.300 0.002 0.000 1.327 92 R CA -1.374 54.728 56.100 0.003 0.000 1.040 92 R CB 1.350 31.650 30.300 -0.001 0.000 1.176 92 R HN -0.148 nan 8.270 nan 0.000 0.518 93 P HA -0.088 nan 4.420 nan 0.000 0.222 93 P C -0.097 177.255 177.300 0.087 0.000 1.147 93 P CA 0.830 63.961 63.100 0.053 0.000 0.790 93 P CB 0.188 31.926 31.700 0.064 0.000 0.780 97 E N 1.234 121.121 120.200 -0.522 0.000 2.130 97 E HA -0.091 4.256 4.350 -0.004 0.000 0.196 97 E C 1.964 178.493 176.600 -0.119 0.000 0.998 97 E CA 1.658 57.838 56.400 -0.366 0.000 0.806 97 E CB -0.799 28.695 29.700 -0.344 0.000 0.738 97 E HN 0.207 nan 8.360 nan 0.000 0.459 98 V N 0.056 119.871 119.914 -0.165 0.000 2.323 98 V HA -0.171 3.947 4.120 -0.004 0.000 0.244 98 V C 1.806 177.761 176.094 -0.233 0.000 1.041 98 V CA 1.465 63.637 62.300 -0.213 0.000 1.025 98 V CB -0.473 31.227 31.823 -0.206 0.000 0.656 98 V HN 0.168 nan 8.190 nan 0.000 0.451 99 F N 0.903 120.755 119.950 -0.165 0.000 2.216 99 F HA -0.151 4.375 4.527 -0.002 0.000 0.300 99 F C 2.273 177.960 175.800 -0.188 0.000 1.085 99 F CA 1.832 59.734 58.000 -0.163 0.000 1.326 99 F CB -0.713 38.197 39.000 -0.149 0.000 1.027 99 F HN 0.227 nan 8.300 nan 0.000 0.497 100 N N -0.311 118.404 118.700 0.024 0.000 2.025 100 N HA -0.267 4.470 4.740 -0.004 0.000 0.194 100 N C 1.884 177.360 175.510 -0.056 0.000 1.044 100 N CA 1.855 54.952 53.050 0.079 0.000 0.851 100 N CB -0.693 37.840 38.487 0.077 0.000 1.036 100 N HN 0.273 nan 8.380 nan 0.000 0.422 101 Y N 0.476 120.624 120.300 -0.254 0.000 2.151 101 Y HA -0.160 4.389 4.550 -0.002 0.000 0.284 101 Y C 2.196 177.745 175.900 -0.585 0.000 1.166 101 Y CA 1.191 58.967 58.100 -0.541 0.000 1.163 101 Y CB -0.194 37.676 38.460 -0.984 0.000 0.974 101 Y HN 0.141 nan 8.280 nan 0.000 0.511 102 L N -1.331 119.769 121.223 -0.205 0.000 2.093 102 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 102 L C 2.660 179.454 176.870 -0.127 0.000 1.085 102 L CA 1.223 56.004 54.840 -0.098 0.000 0.755 102 L CB -1.061 40.956 42.059 -0.069 0.000 0.904 102 L HN 0.324 nan 8.230 nan 0.000 0.435 103 G N 0.164 108.776 108.800 -0.313 0.000 2.408 103 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.217 103 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.217 103 G C 1.596 176.468 174.900 -0.046 0.000 1.150 103 G CA 0.455 45.154 45.100 -0.668 0.000 0.776 103 G HN 0.258 nan 8.290 nan 0.000 0.542 104 I N -0.350 120.317 120.570 0.161 0.000 2.226 104 I HA -0.188 3.980 4.170 -0.004 0.000 0.245 104 I C 2.401 178.706 176.117 0.314 0.000 1.100 104 I CA 0.936 62.413 61.300 0.295 0.000 1.374 104 I CB -0.215 37.856 38.000 0.118 0.000 1.057 104 I HN 0.101 nan 8.210 nan 0.000 0.413 105 Y N 0.593 120.993 120.300 0.167 0.000 2.242 105 Y HA -0.118 4.429 4.550 -0.005 0.000 0.291 105 Y C 2.370 178.305 175.900 0.059 0.000 1.137 105 Y CA 0.717 58.887 58.100 0.116 0.000 1.181 105 Y CB -1.015 37.512 38.460 0.111 0.000 0.989 105 Y HN 0.104 nan 8.280 nan 0.000 0.527 106 L N -0.922 120.407 121.223 0.177 0.000 2.046 106 L HA -0.226 4.111 4.340 -0.004 0.000 0.208 106 L C 2.288 179.177 176.870 0.031 0.000 1.077 106 L CA 1.813 56.679 54.840 0.043 0.000 0.747 106 L CB -0.995 41.040 42.059 -0.040 0.000 0.896 106 L HN 0.150 nan 8.230 nan 0.000 0.432 107 T N -1.034 113.629 114.554 0.182 0.000 2.708 107 T HA -0.239 4.108 4.350 -0.004 0.000 0.266 107 T C 1.880 176.736 174.700 0.259 0.000 1.037 107 T CA 1.287 63.571 62.100 0.306 0.000 1.146 107 T CB -0.217 68.953 68.868 0.504 0.000 0.865 107 T HN 0.380 nan 8.240 nan 0.000 0.435 108 Q N 0.554 120.523 119.800 0.282 0.000 2.170 108 Q HA -0.000 4.338 4.340 -0.004 0.000 0.203 108 Q C 2.480 178.512 176.000 0.054 0.000 0.976 108 Q CA 1.292 57.209 55.803 0.190 0.000 0.858 108 Q CB -0.249 28.581 28.738 0.153 0.000 0.907 108 Q HN 0.553 nan 8.270 nan 0.000 0.433 109 A N -0.231 122.590 122.820 0.001 0.000 2.206 109 A HA 0.235 4.552 4.320 -0.004 0.000 0.211 109 A C 1.568 179.030 177.584 -0.204 0.000 1.158 109 A CA 0.881 52.869 52.037 -0.081 0.000 0.761 109 A CB -0.254 18.704 19.000 -0.070 0.000 0.801 109 A HN 0.478 nan 8.150 nan 0.000 0.473 110 G N -0.521 108.055 108.800 -0.373 0.000 2.179 110 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.260 110 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.260 110 G C 0.264 174.485 174.900 -1.131 0.000 0.977 110 G CA 0.294 44.882 45.100 -0.854 0.000 0.641 110 G HN 0.546 nan 8.290 nan 0.000 0.533 111 N N 0.818 119.119 118.700 -0.665 0.000 3.124 111 N HA 0.434 5.172 4.740 -0.004 0.000 0.284 111 N C 1.331 176.582 175.510 -0.432 0.000 1.209 111 N CA -0.595 52.180 53.050 -0.458 0.000 1.149 111 N CB -0.637 37.709 38.487 -0.234 0.000 1.434 111 N HN 0.312 nan 8.380 nan 0.000 0.529 112 F N 0.007 119.844 119.950 -0.189 0.000 2.146 112 F HA -0.101 4.423 4.527 -0.004 0.000 0.298 112 F C 1.894 177.110 175.800 -0.974 0.000 1.096 112 F CA 0.439 58.175 58.000 -0.441 0.000 1.275 112 F CB 0.062 38.913 39.000 -0.247 0.000 1.008 112 F HN 0.212 nan 8.300 nan 0.000 0.480 113 D N 0.783 120.920 120.400 -0.438 0.000 2.116 113 D HA -0.212 4.426 4.640 -0.004 0.000 0.193 113 D C 2.312 178.477 176.300 -0.224 0.000 0.998 113 D CA 1.680 55.497 54.000 -0.305 0.000 0.836 113 D CB -0.619 40.166 40.800 -0.024 0.000 0.951 113 D HN 0.278 nan 8.370 nan 0.000 0.449 114 A N 0.700 123.412 122.820 -0.180 0.000 1.968 114 A HA 0.077 4.395 4.320 -0.004 0.000 0.217 114 A C 2.285 179.784 177.584 -0.143 0.000 1.169 114 A CA 1.831 53.801 52.037 -0.111 0.000 0.638 114 A CB -0.539 18.409 19.000 -0.088 0.000 0.812 114 A HN 0.227 nan 8.150 nan 0.000 0.446 115 A N -0.660 122.039 122.820 -0.203 0.000 1.902 115 A HA -0.131 4.187 4.320 -0.004 0.000 0.217 115 A C 2.070 179.605 177.584 -0.081 0.000 1.181 115 A CA 1.499 53.416 52.037 -0.200 0.000 0.623 115 A CB -0.980 18.035 19.000 0.025 0.000 0.818 115 A HN 0.681 nan 8.150 nan 0.000 0.443 116 Y N -0.384 120.003 120.300 0.145 0.000 2.165 116 Y HA -0.254 4.293 4.550 -0.004 0.000 0.286 116 Y C 2.545 178.486 175.900 0.068 0.000 1.155 116 Y CA 1.199 59.410 58.100 0.185 0.000 1.164 116 Y CB -0.225 38.325 38.460 0.150 0.000 0.978 116 Y HN 0.510 nan 8.280 nan 0.000 0.513 117 E N 1.075 121.357 120.200 0.136 0.000 2.106 117 E HA -0.206 4.142 4.350 -0.004 0.000 0.192 117 E C 2.285 178.851 176.600 -0.057 0.000 0.984 117 E CA 0.928 57.352 56.400 0.040 0.000 0.806 117 E CB -0.157 29.559 29.700 0.027 0.000 0.750 117 E HN 0.423 nan 8.360 nan 0.000 0.458 118 A N 0.398 123.136 122.820 -0.136 0.000 1.898 118 A HA -0.099 4.219 4.320 -0.004 0.000 0.216 118 A C 1.892 179.335 177.584 -0.235 0.000 1.181 118 A CA 1.097 53.016 52.037 -0.196 0.000 0.620 118 A CB -0.815 18.005 19.000 -0.300 0.000 0.819 118 A HN 0.379 nan 8.150 nan 0.000 0.442 119 F N 0.193 120.163 119.950 0.033 0.000 2.206 119 F HA -0.109 4.416 4.527 -0.004 0.000 0.298 119 F C 2.049 177.812 175.800 -0.062 0.000 1.090 119 F CA 0.753 58.751 58.000 -0.004 0.000 1.323 119 F CB -0.220 38.797 39.000 0.029 0.000 1.028 119 F HN 0.146 nan 8.300 nan 0.000 0.492 120 D N 0.145 120.605 120.400 0.100 0.000 2.133 120 D HA -0.166 4.472 4.640 -0.004 0.000 0.195 120 D C 2.289 178.520 176.300 -0.114 0.000 0.997 120 D CA 1.545 55.546 54.000 0.003 0.000 0.840 120 D CB -0.504 40.302 40.800 0.011 0.000 0.947 120 D HN 0.086 nan 8.370 nan 0.000 0.452 121 S N -0.338 115.210 115.700 -0.253 0.000 2.383 121 S HA -0.093 4.375 4.470 -0.004 0.000 0.227 121 S C 2.315 176.645 174.600 -0.449 0.000 1.026 121 S CA 0.437 58.321 58.200 -0.528 0.000 0.981 121 S CB -0.174 62.317 63.200 -1.183 0.000 0.818 121 S HN 0.088 nan 8.310 nan 0.000 0.472 122 V N 2.204 121.961 119.914 -0.262 0.000 2.252 122 V HA -0.203 3.915 4.120 -0.004 0.000 0.249 122 V C 2.148 178.198 176.094 -0.073 0.000 1.056 122 V CA 1.751 63.983 62.300 -0.113 0.000 1.022 122 V CB -0.674 31.171 31.823 0.037 0.000 0.641 122 V HN 0.435 nan 8.190 nan 0.000 0.445 123 L N -0.395 120.799 121.223 -0.047 0.000 2.217 123 L HA -0.122 4.216 4.340 -0.004 0.000 0.211 123 L C 2.534 179.389 176.870 -0.025 0.000 1.107 123 L CA 1.468 56.293 54.840 -0.024 0.000 0.783 123 L CB -0.450 41.577 42.059 -0.053 0.000 0.919 123 L HN 0.464 nan 8.230 nan 0.000 0.442 124 E N 0.828 120.990 120.200 -0.064 0.000 2.072 124 E HA -0.198 4.150 4.350 -0.004 0.000 0.191 124 E C 2.302 178.870 176.600 -0.053 0.000 0.985 124 E CA 0.960 57.324 56.400 -0.060 0.000 0.801 124 E CB 0.023 29.668 29.700 -0.093 0.000 0.750 124 E HN 0.436 nan 8.360 nan 0.000 0.452 125 L N 0.066 121.241 121.223 -0.080 0.000 2.109 125 L HA -0.039 4.299 4.340 -0.004 0.000 0.207 125 L C 0.589 177.453 176.870 -0.010 0.000 1.086 125 L CA 0.773 55.585 54.840 -0.047 0.000 0.760 125 L CB 0.253 42.280 42.059 -0.053 0.000 0.910 125 L HN 0.135 nan 8.230 nan 0.000 0.437 126 D N -1.628 118.775 120.400 0.005 0.000 2.337 126 D HA 0.148 4.786 4.640 -0.004 0.000 0.238 126 D C -2.140 174.214 176.300 0.090 0.000 1.331 126 D CA -1.559 52.475 54.000 0.057 0.000 0.967 126 D CB 1.281 42.132 40.800 0.084 0.000 1.382 126 D HN -0.230 nan 8.370 nan 0.000 0.549 127 P HA -0.048 nan 4.420 nan 0.000 0.228 127 P C 1.061 178.445 177.300 0.140 0.000 1.151 127 P CA 0.932 64.089 63.100 0.094 0.000 0.770 127 P CB -0.047 31.699 31.700 0.077 0.000 0.786 128 T N -6.465 108.175 114.554 0.144 0.000 3.107 128 T HA 0.010 4.358 4.350 -0.004 0.000 0.249 128 T C 0.458 175.267 174.700 0.181 0.000 1.096 128 T CA -0.280 61.908 62.100 0.146 0.000 1.012 128 T CB -1.003 67.931 68.868 0.109 0.000 0.977 128 T HN -0.032 nan 8.240 nan 0.000 0.527 129 Y N 2.759 123.116 120.300 0.095 0.000 2.667 129 Y HA 0.366 4.914 4.550 -0.004 0.000 0.340 129 Y C 1.373 177.362 175.900 0.149 0.000 1.303 129 Y CA -1.232 56.937 58.100 0.115 0.000 1.769 129 Y CB -1.006 37.501 38.460 0.077 0.000 1.804 129 Y HN 0.206 nan 8.280 nan 0.000 0.451 130 N N 1.513 120.286 118.700 0.120 0.000 2.122 130 N HA -0.374 4.364 4.740 -0.004 0.000 0.199 130 N C 0.982 176.624 175.510 0.220 0.000 1.007 130 N CA 2.058 55.254 53.050 0.243 0.000 0.892 130 N CB -0.219 38.382 38.487 0.191 0.000 1.050 130 N HN 0.630 nan 8.380 nan 0.000 0.468 131 Y N 0.646 120.950 120.300 0.006 0.000 2.384 131 Y HA -0.122 4.426 4.550 -0.003 0.000 0.289 131 Y C 2.313 178.075 175.900 -0.230 0.000 1.152 131 Y CA 1.009 59.023 58.100 -0.143 0.000 1.258 131 Y CB -0.375 37.991 38.460 -0.156 0.000 0.979 131 Y HN 0.164 nan 8.280 nan 0.000 0.549 132 A N -0.867 121.982 122.820 0.047 0.000 2.019 132 A HA -0.212 4.106 4.320 -0.004 0.000 0.219 132 A C 1.680 179.029 177.584 -0.393 0.000 1.164 132 A CA 1.770 53.732 52.037 -0.125 0.000 0.644 132 A CB -0.820 18.211 19.000 0.051 0.000 0.805 132 A HN 0.590 nan 8.150 nan 0.000 0.449 133 H N -1.246 117.709 119.070 -0.190 0.000 2.326 133 H HA -0.064 4.490 4.556 -0.004 0.000 0.301 133 H C 1.985 177.035 175.328 -0.463 0.000 1.081 133 H CA 1.477 57.398 56.048 -0.212 0.000 1.334 133 H CB -0.112 29.642 29.762 -0.014 0.000 1.385 133 H HN 0.427 nan 8.280 nan 0.000 0.504 134 L N 1.021 121.765 121.223 -0.798 0.000 1.989 134 L HA -0.204 4.134 4.340 -0.004 0.000 0.211 134 L C 1.325 177.758 176.870 -0.729 0.000 1.071 134 L CA 1.966 56.151 54.840 -1.091 0.000 0.749 134 L CB -0.618 40.313 42.059 -1.880 0.000 0.890 134 L HN 0.222 nan 8.230 nan 0.000 0.431 135 N N -1.165 117.101 118.700 -0.723 0.000 2.216 135 N HA -0.137 4.601 4.740 -0.004 0.000 0.183 135 N C 1.926 176.848 175.510 -0.979 0.000 1.017 135 N CA 0.893 53.488 53.050 -0.758 0.000 0.861 135 N CB -0.171 37.896 38.487 -0.699 0.000 0.986 135 N HN 0.305 nan 8.380 nan 0.000 0.428 136 R N 0.733 120.596 120.500 -1.063 0.000 2.090 136 R HA -0.036 4.301 4.340 -0.004 0.000 0.228 136 R C 2.237 178.434 176.300 -0.171 0.000 1.110 136 R CA 1.196 56.998 56.100 -0.496 0.000 0.973 136 R CB -0.296 29.875 30.300 -0.215 0.000 0.869 136 R HN 0.215 nan 8.270 nan 0.000 0.440 137 G N 1.149 109.810 108.800 -0.232 0.000 2.446 137 G HA2 -0.257 3.701 3.960 -0.004 0.000 0.217 137 G HA3 -0.257 3.701 3.960 -0.004 0.000 0.217 137 G C 1.425 176.240 174.900 -0.142 0.000 1.168 137 G CA 0.960 45.971 45.100 -0.148 0.000 0.771 137 G HN 0.266 nan 8.290 nan 0.000 0.551 138 I N 1.314 121.698 120.570 -0.309 0.000 2.179 138 I HA -0.162 4.006 4.170 -0.004 0.000 0.242 138 I C 3.306 179.398 176.117 -0.041 0.000 1.088 138 I CA 0.949 62.031 61.300 -0.363 0.000 1.357 138 I CB -0.230 37.323 38.000 -0.746 0.000 1.051 138 I HN 0.249 nan 8.210 nan 0.000 0.409 139 A N 0.723 123.580 122.820 0.062 0.000 1.908 139 A HA -0.186 4.132 4.320 -0.004 0.000 0.218 139 A C 2.178 179.937 177.584 0.291 0.000 1.181 139 A CA 1.430 53.653 52.037 0.310 0.000 0.627 139 A CB -0.666 18.660 19.000 0.544 0.000 0.818 139 A HN 0.295 nan 8.150 nan 0.000 0.445 140 L N -1.670 119.710 121.223 0.261 0.000 2.093 140 L HA -0.127 4.210 4.340 -0.004 0.000 0.208 140 L C 2.340 179.211 176.870 0.003 0.000 1.085 140 L CA 1.856 56.765 54.840 0.116 0.000 0.755 140 L CB -1.671 40.358 42.059 -0.050 0.000 0.904 140 L HN 0.648 nan 8.230 nan 0.000 0.435 141 Y N -0.473 119.741 120.300 -0.142 0.000 2.097 141 Y HA -0.313 4.235 4.550 -0.004 0.000 0.282 141 Y C 2.576 178.266 175.900 -0.349 0.000 1.152 141 Y CA 1.766 59.732 58.100 -0.223 0.000 1.136 141 Y CB -0.736 37.593 38.460 -0.217 0.000 0.975 141 Y HN 0.169 nan 8.280 nan 0.000 0.498 142 Y N -0.363 119.717 120.300 -0.366 0.000 2.352 142 Y HA -0.018 4.529 4.550 -0.004 0.000 0.292 142 Y C 2.570 177.822 175.900 -1.080 0.000 1.136 142 Y CA 0.858 58.544 58.100 -0.691 0.000 1.227 142 Y CB -0.595 37.554 38.460 -0.518 0.000 0.991 142 Y HN 0.235 nan 8.280 nan 0.000 0.545 143 G N -0.878 107.374 108.800 -0.913 0.000 2.776 143 G HA2 0.191 4.148 3.960 -0.004 0.000 0.209 143 G HA3 0.191 4.148 3.960 -0.004 0.000 0.209 143 G C 1.467 176.271 174.900 -0.160 0.000 1.145 143 G CA 0.492 45.300 45.100 -0.488 0.000 0.791 143 G HN 0.550 nan 8.290 nan 0.000 0.530 144 G N -0.240 108.426 108.800 -0.224 0.000 2.148 144 G HA2 -0.290 3.667 3.960 -0.004 0.000 0.254 144 G HA3 -0.290 3.667 3.960 -0.004 0.000 0.254 144 G C 0.569 175.425 174.900 -0.073 0.000 0.981 144 G CA 0.110 45.127 45.100 -0.138 0.000 0.670 144 G HN 0.577 nan 8.290 nan 0.000 0.528 145 R N 0.625 121.088 120.500 -0.062 0.000 3.559 145 R HA 0.251 4.589 4.340 -0.004 0.000 0.273 145 R C 0.800 177.081 176.300 -0.031 0.000 1.423 145 R CA -0.327 55.746 56.100 -0.044 0.000 1.581 145 R CB 0.164 30.425 30.300 -0.066 0.000 1.338 145 R HN 0.294 nan 8.270 nan 0.000 0.667 146 D N 1.813 122.203 120.400 -0.017 0.000 2.117 146 D HA -0.204 4.433 4.640 -0.004 0.000 0.197 146 D C 2.159 178.465 176.300 0.011 0.000 0.987 146 D CA 1.717 55.728 54.000 0.019 0.000 0.829 146 D CB 0.347 41.159 40.800 0.020 0.000 0.961 146 D HN 0.425 nan 8.370 nan 0.000 0.460 147 K N 1.458 121.853 120.400 -0.007 0.000 2.026 147 K HA -0.088 4.230 4.320 -0.004 0.000 0.208 147 K C 2.334 178.926 176.600 -0.013 0.000 1.048 147 K CA 0.745 57.026 56.287 -0.009 0.000 0.929 147 K CB -1.282 31.210 32.500 -0.013 0.000 0.713 147 K HN 0.135 nan 8.250 nan 0.000 0.439 148 L N -0.011 121.195 121.223 -0.030 0.000 2.131 148 L HA -0.093 4.245 4.340 -0.004 0.000 0.210 148 L C 3.126 179.976 176.870 -0.033 0.000 1.092 148 L CA 1.012 55.825 54.840 -0.045 0.000 0.759 148 L CB -0.486 41.517 42.059 -0.094 0.000 0.903 148 L HN 0.486 nan 8.230 nan 0.000 0.435 149 A N -0.261 122.548 122.820 -0.019 0.000 1.902 149 A HA -0.249 4.069 4.320 -0.004 0.000 0.217 149 A C 2.218 179.814 177.584 0.020 0.000 1.181 149 A CA 1.504 53.545 52.037 0.006 0.000 0.623 149 A CB -0.429 18.605 19.000 0.057 0.000 0.818 149 A HN 0.469 nan 8.150 nan 0.000 0.443 150 Q N -0.340 119.474 119.800 0.025 0.000 2.084 150 Q HA -0.194 4.144 4.340 -0.004 0.000 0.202 150 Q C 1.513 177.529 176.000 0.027 0.000 0.978 150 Q CA 1.444 57.265 55.803 0.030 0.000 0.844 150 Q CB -0.278 28.471 28.738 0.020 0.000 0.898 150 Q HN 0.602 nan 8.270 nan 0.000 0.426 151 D N 0.840 121.249 120.400 0.014 0.000 2.104 151 D HA -0.158 4.480 4.640 -0.004 0.000 0.194 151 D C 1.445 177.755 176.300 0.015 0.000 0.994 151 D CA 1.161 55.168 54.000 0.012 0.000 0.830 151 D CB -0.227 40.577 40.800 0.006 0.000 0.959 151 D HN 0.199 nan 8.370 nan 0.000 0.452 152 D N 0.115 120.533 120.400 0.031 0.000 2.117 152 D HA -0.044 4.594 4.640 -0.004 0.000 0.198 152 D C 2.374 178.710 176.300 0.060 0.000 0.982 152 D CA 0.349 54.387 54.000 0.064 0.000 0.828 152 D CB -0.100 40.740 40.800 0.065 0.000 0.967 152 D HN 0.227 nan 8.370 nan 0.000 0.464 153 L N 0.299 121.557 121.223 0.059 0.000 2.156 153 L HA -0.099 4.239 4.340 -0.004 0.000 0.208 153 L C 2.344 179.313 176.870 0.165 0.000 1.095 153 L CA 0.175 55.086 54.840 0.118 0.000 0.770 153 L CB -0.187 41.940 42.059 0.114 0.000 0.914 153 L HN 0.050 nan 8.230 nan 0.000 0.439 154 L N 0.385 121.670 121.223 0.103 0.000 2.027 154 L HA -0.103 4.235 4.340 -0.004 0.000 0.206 154 L C 2.666 179.601 176.870 0.109 0.000 1.074 154 L CA 1.994 56.900 54.840 0.109 0.000 0.745 154 L CB -0.744 41.352 42.059 0.062 0.000 0.898 154 L HN 0.128 nan 8.230 nan 0.000 0.433 155 A N -0.937 121.890 122.820 0.012 0.000 1.908 155 A HA -0.283 4.035 4.320 -0.004 0.000 0.218 155 A C 2.277 179.829 177.584 -0.054 0.000 1.181 155 A CA 2.049 54.022 52.037 -0.106 0.000 0.627 155 A CB -1.223 17.544 19.000 -0.389 0.000 0.818 155 A HN 0.519 nan 8.150 nan 0.000 0.445 156 F N -0.922 118.952 119.950 -0.126 0.000 2.102 156 F HA -0.157 4.367 4.527 -0.004 0.000 0.298 156 F C 2.165 177.925 175.800 -0.067 0.000 1.105 156 F CA 1.591 59.526 58.000 -0.107 0.000 1.239 156 F CB -0.743 38.195 39.000 -0.103 0.000 0.991 156 F HN 0.431 nan 8.300 nan 0.000 0.474 157 Y N 1.234 121.500 120.300 -0.056 0.000 2.114 157 Y HA -0.326 4.222 4.550 -0.004 0.000 0.282 157 Y C 2.370 178.152 175.900 -0.196 0.000 1.165 157 Y CA 2.341 60.354 58.100 -0.144 0.000 1.148 157 Y CB -0.872 37.518 38.460 -0.117 0.000 0.972 157 Y HN 0.229 nan 8.280 nan 0.000 0.504 158 Q N -0.238 119.461 119.800 -0.168 0.000 2.226 158 Q HA -0.191 4.147 4.340 -0.004 0.000 0.204 158 Q C 1.487 177.301 176.000 -0.309 0.000 0.975 158 Q CA 1.398 57.055 55.803 -0.243 0.000 0.866 158 Q CB -0.097 28.614 28.738 -0.046 0.000 0.915 158 Q HN 0.559 nan 8.270 nan 0.000 0.440 159 D N 0.170 120.371 120.400 -0.332 0.000 2.277 159 D HA -0.053 4.585 4.640 -0.004 0.000 0.208 159 D C -0.004 176.083 176.300 -0.355 0.000 0.962 159 D CA 0.934 54.744 54.000 -0.317 0.000 0.865 159 D CB 0.278 40.870 40.800 -0.346 0.000 0.939 159 D HN 0.064 nan 8.370 nan 0.000 0.510 160 D N -1.424 118.702 120.400 -0.457 0.000 2.634 160 D HA 0.109 4.746 4.640 -0.004 0.000 0.236 160 D C -2.329 173.727 176.300 -0.407 0.000 1.323 160 D CA -1.256 52.524 54.000 -0.367 0.000 0.884 160 D CB 1.201 41.817 40.800 -0.307 0.000 1.496 160 D HN -0.183 nan 8.370 nan 0.000 0.525 161 P HA 0.042 nan 4.420 nan 0.000 0.230 161 P C 0.911 178.199 177.300 -0.020 0.000 1.158 161 P CA 0.440 63.158 63.100 -0.637 0.000 0.769 161 P CB 0.348 31.655 31.700 -0.654 0.000 0.807 162 N N -0.644 118.073 118.700 0.029 0.000 2.467 162 N HA -0.054 4.684 4.740 -0.004 0.000 0.184 162 N C 0.247 175.940 175.510 0.305 0.000 1.106 162 N CA 0.708 53.913 53.050 0.260 0.000 0.892 162 N CB -0.408 38.161 38.487 0.137 0.000 0.969 162 N HN 0.151 nan 8.380 nan 0.000 0.454 163 D N 1.647 122.090 120.400 0.071 0.000 2.365 163 D HA 0.110 4.748 4.640 -0.004 0.000 0.237 163 D C -1.508 174.587 176.300 -0.342 0.000 1.190 163 D CA -2.203 51.765 54.000 -0.054 0.000 0.867 163 D CB 1.456 42.243 40.800 -0.021 0.000 1.050 163 D HN 0.045 nan 8.370 nan 0.000 0.491 164 P HA -0.143 nan 4.420 nan 0.000 0.219 164 P C 1.369 178.034 177.300 -1.058 0.000 1.146 164 P CA 0.866 62.865 63.100 -1.834 0.000 0.808 164 P CB -0.032 30.277 31.700 -2.318 0.000 0.779 165 F N 0.589 120.311 119.950 -0.380 0.000 2.293 165 F HA -0.047 4.478 4.527 -0.003 0.000 0.300 165 F C 2.622 178.482 175.800 0.100 0.000 1.086 165 F CA 0.985 58.908 58.000 -0.128 0.000 1.375 165 F CB -0.722 38.320 39.000 0.071 0.000 1.045 165 F HN -0.182 nan 8.300 nan 0.000 0.516 166 R N -0.383 120.240 120.500 0.205 0.000 2.115 166 R HA -0.075 4.262 4.340 -0.004 0.000 0.230 166 R C 2.222 178.672 176.300 0.249 0.000 1.111 166 R CA 1.420 57.708 56.100 0.312 0.000 0.976 166 R CB -0.658 29.780 30.300 0.232 0.000 0.870 166 R HN 0.153 nan 8.270 nan 0.000 0.445 167 S N 1.234 116.997 115.700 0.105 0.000 2.406 167 S HA -0.002 4.465 4.470 -0.004 0.000 0.228 167 S C 1.960 176.601 174.600 0.068 0.000 1.020 167 S CA 0.784 59.049 58.200 0.108 0.000 0.965 167 S CB -0.058 63.258 63.200 0.193 0.000 0.798 167 S HN 0.182 nan 8.310 nan 0.000 0.488 168 L N -0.749 120.401 121.223 -0.121 0.000 2.056 168 L HA -0.074 4.263 4.340 -0.004 0.000 0.207 168 L C 2.210 179.064 176.870 -0.027 0.000 1.078 168 L CA 1.263 55.970 54.840 -0.223 0.000 0.749 168 L CB -0.353 41.300 42.059 -0.676 0.000 0.901 168 L HN 0.396 nan 8.230 nan 0.000 0.433 169 W N -0.791 120.584 121.300 0.126 0.000 2.388 169 W HA -0.182 4.476 4.660 -0.003 0.000 0.294 169 W C 2.307 178.839 176.519 0.022 0.000 1.212 169 W CA 0.174 57.576 57.345 0.096 0.000 1.271 169 W CB -0.102 29.416 29.460 0.095 0.000 1.126 169 W HN 0.064 nan 8.180 nan 0.000 0.535 170 L N -0.379 121.005 121.223 0.268 0.000 2.083 170 L HA -0.223 4.114 4.340 -0.004 0.000 0.209 170 L C 2.264 179.210 176.870 0.127 0.000 1.083 170 L CA 1.814 56.754 54.840 0.166 0.000 0.752 170 L CB -1.541 40.596 42.059 0.129 0.000 0.899 170 L HN 0.205 nan 8.230 nan 0.000 0.433 171 Y N -1.173 119.161 120.300 0.057 0.000 2.181 171 Y HA -0.244 4.304 4.550 -0.004 0.000 0.288 171 Y C 2.177 178.094 175.900 0.027 0.000 1.146 171 Y CA 1.564 59.694 58.100 0.049 0.000 1.164 171 Y CB -0.172 38.339 38.460 0.084 0.000 0.982 171 Y HN 0.126 nan 8.280 nan 0.000 0.515 172 L N 0.485 121.673 121.223 -0.059 0.000 2.046 172 L HA -0.133 4.204 4.340 -0.004 0.000 0.208 172 L C 2.685 179.414 176.870 -0.234 0.000 1.077 172 L CA 1.935 56.632 54.840 -0.239 0.000 0.747 172 L CB -2.007 39.800 42.059 -0.420 0.000 0.896 172 L HN 0.421 nan 8.230 nan 0.000 0.432 173 A N -1.084 121.637 122.820 -0.164 0.000 2.067 173 A HA -0.149 4.169 4.320 -0.004 0.000 0.219 173 A C 2.127 179.708 177.584 -0.004 0.000 1.158 173 A CA 1.224 53.267 52.037 0.011 0.000 0.661 173 A CB -0.294 18.733 19.000 0.044 0.000 0.801 173 A HN 0.531 nan 8.150 nan 0.000 0.452 174 E N -0.640 119.501 120.200 -0.099 0.000 2.340 174 E HA -0.118 4.230 4.350 -0.004 0.000 0.194 174 E C 1.980 178.468 176.600 -0.186 0.000 0.996 174 E CA 0.783 57.115 56.400 -0.113 0.000 0.869 174 E CB -0.048 29.596 29.700 -0.093 0.000 0.835 174 E HN 0.865 nan 8.360 nan 0.000 0.493 175 Q N 1.527 121.121 119.800 -0.343 0.000 2.364 175 Q HA -0.085 4.253 4.340 -0.004 0.000 0.207 175 Q C 1.461 177.360 176.000 -0.169 0.000 0.970 175 Q CA 1.311 56.895 55.803 -0.366 0.000 0.888 175 Q CB -0.003 28.349 28.738 -0.644 0.000 0.951 175 Q HN 0.017 nan 8.270 nan 0.000 0.469 176 K N 0.205 120.549 120.400 -0.093 0.000 2.116 176 K HA 0.098 4.415 4.320 -0.004 0.000 0.203 176 K C 1.880 178.447 176.600 -0.055 0.000 1.052 176 K CA 1.088 57.341 56.287 -0.057 0.000 0.952 176 K CB 0.007 32.487 32.500 -0.032 0.000 0.729 176 K HN 0.204 nan 8.250 nan 0.000 0.446 177 L N 0.092 121.283 121.223 -0.053 0.000 2.072 177 L HA -0.067 4.271 4.340 -0.004 0.000 0.205 177 L C 0.518 177.361 176.870 -0.046 0.000 1.079 177 L CA 0.813 55.627 54.840 -0.043 0.000 0.752 177 L CB 0.034 42.072 42.059 -0.037 0.000 0.906 177 L HN 0.179 nan 8.230 nan 0.000 0.436 178 D N -0.917 119.447 120.400 -0.060 0.000 2.445 178 D HA 0.034 4.671 4.640 -0.004 0.000 0.236 178 D C 0.463 176.725 176.300 -0.064 0.000 1.315 178 D CA -0.097 53.872 54.000 -0.052 0.000 0.924 178 D CB 0.865 41.641 40.800 -0.041 0.000 1.447 178 D HN 0.107 nan 8.370 nan 0.000 0.532 179 E N 1.905 122.067 120.200 -0.064 0.000 2.110 179 E HA -0.214 4.134 4.350 -0.004 0.000 0.193 179 E C 2.020 178.619 176.600 -0.001 0.000 0.988 179 E CA 1.704 58.069 56.400 -0.058 0.000 0.804 179 E CB 0.350 30.022 29.700 -0.046 0.000 0.745 179 E HN 0.392 nan 8.360 nan 0.000 0.458 180 K N 0.684 121.077 120.400 -0.011 0.000 2.009 180 K HA -0.233 4.084 4.320 -0.004 0.000 0.210 180 K C 1.943 178.545 176.600 0.003 0.000 1.049 180 K CA 1.816 58.101 56.287 -0.003 0.000 0.929 180 K CB -1.019 31.471 32.500 -0.016 0.000 0.714 180 K HN 0.110 nan 8.250 nan 0.000 0.440 181 Q N -0.250 119.543 119.800 -0.011 0.000 2.084 181 Q HA 0.087 4.424 4.340 -0.004 0.000 0.202 181 Q C 2.326 178.325 176.000 -0.001 0.000 0.978 181 Q CA 2.065 57.859 55.803 -0.015 0.000 0.844 181 Q CB -0.638 28.084 28.738 -0.026 0.000 0.898 181 Q HN 0.592 nan 8.270 nan 0.000 0.426 182 A N 0.752 123.573 122.820 0.002 0.000 1.903 182 A HA -0.302 4.016 4.320 -0.004 0.000 0.219 182 A C 1.995 179.735 177.584 0.259 0.000 1.191 182 A CA 2.151 54.221 52.037 0.054 0.000 0.638 182 A CB -0.576 18.320 19.000 -0.174 0.000 0.823 182 A HN 0.408 nan 8.150 nan 0.000 0.451 183 K N -1.218 119.329 120.400 0.244 0.000 2.103 183 K HA -0.087 4.231 4.320 -0.004 0.000 0.204 183 K C 2.017 178.646 176.600 0.048 0.000 1.052 183 K CA 0.994 57.382 56.287 0.167 0.000 0.945 183 K CB -0.102 32.454 32.500 0.093 0.000 0.722 183 K HN 0.325 nan 8.250 nan 0.000 0.443 184 E N 0.931 121.142 120.200 0.018 0.000 2.077 184 E HA -0.127 4.221 4.350 -0.004 0.000 0.193 184 E C 2.025 178.584 176.600 -0.069 0.000 0.989 184 E CA 0.822 57.207 56.400 -0.025 0.000 0.800 184 E CB -0.150 29.532 29.700 -0.031 0.000 0.746 184 E HN -0.006 nan 8.360 nan 0.000 0.452 185 V N 1.372 121.232 119.914 -0.090 0.000 2.358 185 V HA -0.198 3.920 4.120 -0.004 0.000 0.246 185 V C 2.571 178.470 176.094 -0.324 0.000 1.047 185 V CA 1.283 63.431 62.300 -0.253 0.000 1.035 185 V CB -0.428 31.266 31.823 -0.214 0.000 0.658 185 V HN 0.277 nan 8.190 nan 0.000 0.452 186 L N 0.034 121.221 121.223 -0.060 0.000 2.046 186 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 186 L C 2.616 179.531 176.870 0.075 0.000 1.077 186 L CA 2.072 56.944 54.840 0.053 0.000 0.747 186 L CB -0.378 41.710 42.059 0.048 0.000 0.896 186 L HN 0.354 nan 8.230 nan 0.000 0.432 187 K N -0.270 120.144 120.400 0.024 0.000 2.032 187 K HA -0.262 4.055 4.320 -0.004 0.000 0.209 187 K C 2.004 178.638 176.600 0.057 0.000 1.048 187 K CA 1.885 58.214 56.287 0.069 0.000 0.927 187 K CB -0.046 32.466 32.500 0.020 0.000 0.712 187 K HN 0.452 nan 8.250 nan 0.000 0.441 188 Q N -0.808 118.965 119.800 -0.046 0.000 2.084 188 Q HA -0.173 4.165 4.340 -0.004 0.000 0.202 188 Q C 2.145 178.155 176.000 0.017 0.000 0.978 188 Q CA 1.405 57.167 55.803 -0.067 0.000 0.844 188 Q CB -0.143 28.508 28.738 -0.144 0.000 0.898 188 Q HN 0.445 nan 8.270 nan 0.000 0.426 189 H N -0.568 118.543 119.070 0.069 0.000 2.353 189 H HA -0.124 4.429 4.556 -0.004 0.000 0.300 189 H C 1.746 177.101 175.328 0.044 0.000 1.090 189 H CA 1.093 57.229 56.048 0.147 0.000 1.327 189 H CB -0.480 29.413 29.762 0.219 0.000 1.383 189 H HN 0.245 nan 8.280 nan 0.000 0.508 190 F N 1.904 121.825 119.950 -0.048 0.000 2.102 190 F HA -0.172 4.353 4.527 -0.004 0.000 0.298 190 F C 2.514 178.030 175.800 -0.474 0.000 1.105 190 F CA 2.164 59.867 58.000 -0.495 0.000 1.239 190 F CB -0.717 38.160 39.000 -0.204 0.000 0.991 190 F HN 0.277 nan 8.300 nan 0.000 0.474 191 E N 1.056 121.012 120.200 -0.406 0.000 2.150 191 E HA -0.217 4.131 4.350 -0.004 0.000 0.193 191 E C 2.171 178.552 176.600 -0.364 0.000 0.985 191 E CA 1.454 57.572 56.400 -0.469 0.000 0.814 191 E CB -0.961 28.600 29.700 -0.231 0.000 0.752 191 E HN 0.604 nan 8.360 nan 0.000 0.466 192 K N 1.018 121.285 120.400 -0.220 0.000 2.155 192 K HA -0.048 4.270 4.320 -0.004 0.000 0.203 192 K C 1.533 178.011 176.600 -0.203 0.000 1.052 192 K CA 0.920 57.124 56.287 -0.138 0.000 0.948 192 K CB -0.189 32.322 32.500 0.018 0.000 0.728 192 K HN 0.421 nan 8.250 nan 0.000 0.448 193 S N 1.270 116.763 115.700 -0.345 0.000 2.608 193 S HA -0.028 4.440 4.470 -0.004 0.000 0.261 193 S C 0.706 175.067 174.600 -0.398 0.000 1.314 193 S CA -0.072 57.904 58.200 -0.374 0.000 0.992 193 S CB 1.014 63.745 63.200 -0.781 0.000 0.935 193 S HN 0.425 nan 8.310 nan 0.000 0.564 194 D N -0.594 119.656 120.400 -0.251 0.000 2.363 194 D HA -0.055 4.583 4.640 -0.004 0.000 0.220 194 D C 0.452 176.608 176.300 -0.240 0.000 0.994 194 D CA 0.298 54.181 54.000 -0.195 0.000 0.890 194 D CB -0.684 40.074 40.800 -0.071 0.000 0.906 194 D HN 0.790 nan 8.370 nan 0.000 0.530 195 K N -1.783 118.351 120.400 -0.444 0.000 3.209 195 K HA -0.263 4.054 4.320 -0.004 0.000 0.289 195 K C 1.213 177.818 176.600 0.007 0.000 1.191 195 K CA 1.090 57.128 56.287 -0.416 0.000 0.851 195 K CB -2.009 30.255 32.500 -0.393 0.000 1.242 195 K HN 0.505 nan 8.250 nan 0.000 0.480 196 E N 1.211 121.490 120.200 0.132 0.000 2.166 196 E HA -0.007 4.341 4.350 -0.004 0.000 0.192 196 E C 0.754 177.510 176.600 0.260 0.000 0.967 196 E CA 0.601 57.100 56.400 0.165 0.000 0.840 196 E CB -0.004 29.769 29.700 0.122 0.000 0.795 196 E HN 0.544 nan 8.360 nan 0.000 0.470 197 Q N -1.303 118.718 119.800 0.369 0.000 2.327 197 Q HA 0.257 4.595 4.340 -0.004 0.000 0.254 197 Q C 0.472 176.626 176.000 0.256 0.000 0.952 197 Q CA -0.464 55.517 55.803 0.296 0.000 0.884 197 Q CB 0.876 29.740 28.738 0.209 0.000 1.224 197 Q HN 0.679 nan 8.270 nan 0.000 0.422 198 W N 3.134 124.509 121.300 0.125 0.000 2.350 198 W HA -0.110 4.548 4.660 -0.004 0.000 0.289 198 W C 1.669 178.150 176.519 -0.063 0.000 1.215 198 W CA 1.689 59.071 57.345 0.062 0.000 1.236 198 W CB -0.105 29.400 29.460 0.074 0.000 1.130 198 W HN 0.849 nan 8.180 nan 0.000 0.541 199 G N -0.799 107.918 108.800 -0.139 0.000 2.559 199 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.216 199 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.216 199 G C 0.922 175.335 174.900 -0.812 0.000 1.126 199 G CA 0.577 45.311 45.100 -0.611 0.000 0.778 199 G HN 0.423 nan 8.290 nan 0.000 0.543 200 W N 1.010 122.029 121.300 -0.469 0.000 2.421 200 W HA -0.036 4.622 4.660 -0.003 0.000 0.270 200 W C 2.272 178.456 176.519 -0.558 0.000 1.233 200 W CA 0.359 57.465 57.345 -0.398 0.000 1.226 200 W CB -0.011 29.392 29.460 -0.093 0.000 1.121 200 W HN 0.125 nan 8.180 nan 0.000 0.579 201 N N 0.640 119.013 118.700 -0.545 0.000 2.149 201 N HA -0.176 4.561 4.740 -0.004 0.000 0.188 201 N C 1.516 176.725 175.510 -0.503 0.000 1.019 201 N CA 1.689 54.358 53.050 -0.633 0.000 0.857 201 N CB -0.676 37.158 38.487 -1.089 0.000 0.997 201 N HN 0.251 nan 8.380 nan 0.000 0.426 202 I N 0.540 120.771 120.570 -0.565 0.000 2.252 202 I HA -0.188 3.980 4.170 -0.004 0.000 0.245 202 I C 2.145 177.994 176.117 -0.447 0.000 1.102 202 I CA 0.580 61.639 61.300 -0.402 0.000 1.385 202 I CB -0.232 37.502 38.000 -0.444 0.000 1.064 202 I HN -0.115 nan 8.210 nan 0.000 0.414 203 V N 0.793 120.389 119.914 -0.529 0.000 2.287 203 V HA -0.291 3.827 4.120 -0.004 0.000 0.248 203 V C 2.396 178.239 176.094 -0.418 0.000 1.053 203 V CA 1.951 63.981 62.300 -0.450 0.000 1.027 203 V CB -0.665 31.030 31.823 -0.214 0.000 0.646 203 V HN 0.445 nan 8.190 nan 0.000 0.447 204 E N -0.781 119.126 120.200 -0.488 0.000 2.153 204 E HA -0.227 4.120 4.350 -0.004 0.000 0.194 204 E C 2.040 178.480 176.600 -0.267 0.000 0.988 204 E CA 1.433 57.553 56.400 -0.466 0.000 0.811 204 E CB -0.206 29.244 29.700 -0.416 0.000 0.746 204 E HN 0.657 nan 8.360 nan 0.000 0.466 205 F N 0.652 120.437 119.950 -0.275 0.000 2.113 205 F HA -0.235 4.290 4.527 -0.004 0.000 0.297 205 F C 1.965 177.658 175.800 -0.179 0.000 1.103 205 F CA 1.245 59.117 58.000 -0.213 0.000 1.248 205 F CB -0.314 38.572 39.000 -0.189 0.000 0.999 205 F HN -0.045 nan 8.300 nan 0.000 0.475 206 Y N 0.716 120.713 120.300 -0.505 0.000 2.256 206 Y HA -0.176 4.371 4.550 -0.004 0.000 0.288 206 Y C 2.227 177.828 175.900 -0.498 0.000 1.155 206 Y CA 1.317 59.094 58.100 -0.538 0.000 1.203 206 Y CB -0.912 37.248 38.460 -0.501 0.000 0.980 206 Y HN 0.110 nan 8.280 nan 0.000 0.530 207 L N -1.593 119.456 121.223 -0.290 0.000 2.478 207 L HA 0.084 4.421 4.340 -0.004 0.000 0.223 207 L C 1.817 178.539 176.870 -0.248 0.000 1.140 207 L CA 0.843 55.534 54.840 -0.248 0.000 0.842 207 L CB -0.607 41.314 42.059 -0.231 0.000 0.953 207 L HN 0.391 nan 8.230 nan 0.000 0.452 208 G N -0.034 108.557 108.800 -0.349 0.000 2.143 208 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.249 208 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.249 208 G C 0.670 175.446 174.900 -0.206 0.000 0.981 208 G CA 0.508 45.421 45.100 -0.311 0.000 0.665 208 G HN 0.368 nan 8.290 nan 0.000 0.528 209 N N 0.061 118.648 118.700 -0.189 0.000 2.300 209 N HA 0.116 4.854 4.740 -0.004 0.000 0.179 209 N C 1.333 176.795 175.510 -0.081 0.000 1.016 209 N CA 1.582 54.560 53.050 -0.119 0.000 0.876 209 N CB 0.046 38.460 38.487 -0.122 0.000 0.979 209 N HN 0.936 nan 8.380 nan 0.000 0.432 210 I N -2.650 117.876 120.570 -0.074 0.000 2.828 210 I HA 0.496 4.664 4.170 -0.004 0.000 0.302 210 I C 0.139 176.305 176.117 0.083 0.000 1.101 210 I CA -1.237 60.064 61.300 0.003 0.000 1.031 210 I CB 2.196 40.202 38.000 0.010 0.000 1.231 210 I HN -0.166 nan 8.210 nan 0.000 0.427 211 S N 1.887 117.647 115.700 0.101 0.000 2.608 211 S HA 0.162 4.630 4.470 -0.004 0.000 0.261 211 S C 0.795 175.526 174.600 0.218 0.000 1.314 211 S CA 0.015 58.316 58.200 0.167 0.000 0.992 211 S CB 1.417 64.677 63.200 0.099 0.000 0.935 211 S HN 0.911 nan 8.310 nan 0.000 0.564 212 E N 0.142 120.456 120.200 0.190 0.000 2.106 212 E HA -0.225 4.123 4.350 -0.004 0.000 0.192 212 E C 2.152 178.728 176.600 -0.039 0.000 0.984 212 E CA 1.147 57.472 56.400 -0.126 0.000 0.806 212 E CB -0.184 29.431 29.700 -0.141 0.000 0.750 212 E HN 0.836 nan 8.360 nan 0.000 0.458 213 Q N -0.245 119.575 119.800 0.033 0.000 2.096 213 Q HA -0.166 4.172 4.340 -0.004 0.000 0.204 213 Q C 1.910 177.938 176.000 0.046 0.000 0.982 213 Q CA 2.217 58.044 55.803 0.041 0.000 0.850 213 Q CB -0.033 28.735 28.738 0.051 0.000 0.901 213 Q HN 0.198 nan 8.270 nan 0.000 0.422 214 T N 1.281 115.865 114.554 0.050 0.000 2.746 214 T HA -0.091 4.257 4.350 -0.004 0.000 0.267 214 T C 0.796 175.529 174.700 0.056 0.000 1.039 214 T CA 0.681 62.812 62.100 0.052 0.000 1.142 214 T CB -0.263 68.633 68.868 0.046 0.000 0.866 214 T HN 0.235 nan 8.240 nan 0.000 0.444 218 R N 1.147 121.766 120.500 0.198 0.000 2.115 218 R HA -0.032 4.305 4.340 -0.004 0.000 0.230 218 R C 2.278 178.848 176.300 0.449 0.000 1.111 218 R CA 1.046 57.334 56.100 0.313 0.000 0.976 218 R CB -0.092 30.379 30.300 0.285 0.000 0.870 218 R HN 0.091 nan 8.270 nan 0.000 0.445 219 L N 1.713 123.160 121.223 0.374 0.000 2.044 219 L HA -0.108 4.230 4.340 -0.004 0.000 0.205 219 L C 1.483 178.330 176.870 -0.038 0.000 1.075 219 L CA 1.897 56.725 54.840 -0.020 0.000 0.747 219 L CB -0.642 41.431 42.059 0.023 0.000 0.903 219 L HN -0.016 nan 8.230 nan 0.000 0.435 220 K N -0.103 120.327 120.400 0.050 0.000 2.097 220 K HA -0.047 4.270 4.320 -0.004 0.000 0.205 220 K C 2.069 178.697 176.600 0.047 0.000 1.050 220 K CA 1.289 57.600 56.287 0.041 0.000 0.938 220 K CB -0.223 32.306 32.500 0.049 0.000 0.718 220 K HN 0.462 nan 8.250 nan 0.000 0.442 221 A N 1.434 124.300 122.820 0.078 0.000 1.969 221 A HA -0.219 4.099 4.320 -0.004 0.000 0.218 221 A C 1.788 179.423 177.584 0.086 0.000 1.169 221 A CA 1.983 54.071 52.037 0.086 0.000 0.635 221 A CB -0.407 18.660 19.000 0.112 0.000 0.810 221 A HN 0.336 nan 8.150 nan 0.000 0.445 222 D N -0.460 119.988 120.400 0.080 0.000 2.162 222 D HA 0.212 4.850 4.640 -0.004 0.000 0.203 222 D C 1.000 177.329 176.300 0.048 0.000 0.967 222 D CA 0.761 54.807 54.000 0.077 0.000 0.840 222 D CB -0.174 40.611 40.800 -0.025 0.000 0.972 222 D HN 0.407 nan 8.370 nan 0.000 0.482 223 A N -0.466 122.365 122.820 0.018 0.000 2.477 223 A HA 0.373 4.691 4.320 -0.004 0.000 0.246 223 A C 0.976 178.548 177.584 -0.021 0.000 1.078 223 A CA 0.552 52.564 52.037 -0.040 0.000 0.770 223 A CB 0.318 19.293 19.000 -0.043 0.000 1.011 223 A HN 0.371 nan 8.150 nan 0.000 0.494 224 T N -1.768 112.765 114.554 -0.035 0.000 3.043 224 T HA 0.386 4.733 4.350 -0.004 0.000 0.272 224 T C -0.211 174.475 174.700 -0.023 0.000 0.990 224 T CA 0.415 62.506 62.100 -0.016 0.000 0.897 224 T CB -0.275 68.590 68.868 -0.004 0.000 1.111 224 T HN 0.836 nan 8.240 nan 0.000 0.529 225 D N -0.039 120.337 120.400 -0.040 0.000 2.713 225 D HA 0.230 4.867 4.640 -0.004 0.000 0.306 225 D C 0.415 176.684 176.300 -0.052 0.000 1.299 225 D CA -0.817 53.160 54.000 -0.038 0.000 0.823 225 D CB 0.370 41.149 40.800 -0.035 0.000 1.353 225 D HN -0.121 nan 8.370 nan 0.000 0.447 226 N N -1.187 117.485 118.700 -0.047 0.000 2.188 226 N HA -0.159 4.578 4.740 -0.004 0.000 0.184 226 N C 1.654 177.121 175.510 -0.072 0.000 1.018 226 N CA 2.563 55.583 53.050 -0.051 0.000 0.858 226 N CB -0.033 38.428 38.487 -0.042 0.000 0.989 226 N HN 0.536 nan 8.380 nan 0.000 0.426 227 T N -1.653 112.854 114.554 -0.078 0.000 2.812 227 T HA -0.094 4.253 4.350 -0.004 0.000 0.264 227 T C 1.989 176.609 174.700 -0.133 0.000 1.042 227 T CA 1.923 63.962 62.100 -0.102 0.000 1.140 227 T CB -0.768 68.044 68.868 -0.093 0.000 0.870 227 T HN 0.317 nan 8.240 nan 0.000 0.445 228 S N 1.656 117.270 115.700 -0.144 0.000 2.382 228 S HA -0.059 4.409 4.470 -0.004 0.000 0.228 228 S C 1.989 176.406 174.600 -0.306 0.000 1.027 228 S CA 1.203 59.255 58.200 -0.247 0.000 0.991 228 S CB -0.949 62.106 63.200 -0.241 0.000 0.823 228 S HN 0.418 nan 8.310 nan 0.000 0.469 229 L N 2.295 123.418 121.223 -0.165 0.000 1.994 229 L HA 0.138 4.476 4.340 -0.004 0.000 0.208 229 L C 2.734 179.570 176.870 -0.055 0.000 1.071 229 L CA 1.800 56.587 54.840 -0.088 0.000 0.745 229 L CB -1.363 40.668 42.059 -0.047 0.000 0.892 229 L HN 0.332 nan 8.230 nan 0.000 0.431 230 A N -0.838 121.937 122.820 -0.074 0.000 1.883 230 A HA -0.240 4.078 4.320 -0.004 0.000 0.217 230 A C 2.177 179.726 177.584 -0.059 0.000 1.186 230 A CA 1.949 53.946 52.037 -0.067 0.000 0.624 230 A CB -0.686 18.248 19.000 -0.110 0.000 0.822 230 A HN 0.621 nan 8.150 nan 0.000 0.444 231 E N -1.117 119.022 120.200 -0.103 0.000 2.072 231 E HA -0.201 4.146 4.350 -0.004 0.000 0.191 231 E C 1.876 178.616 176.600 0.234 0.000 0.985 231 E CA 1.268 57.664 56.400 -0.006 0.000 0.801 231 E CB -0.341 29.361 29.700 0.003 0.000 0.750 231 E HN 0.853 nan 8.360 nan 0.000 0.452 232 H N 0.305 119.408 119.070 0.055 0.000 2.387 232 H HA -0.079 4.475 4.556 -0.004 0.000 0.299 232 H C 2.210 177.601 175.328 0.105 0.000 1.090 232 H CA 0.725 56.771 56.048 -0.003 0.000 1.332 232 H CB 0.119 29.684 29.762 -0.329 0.000 1.386 232 H HN 0.076 nan 8.280 nan 0.000 0.516 233 L N -0.554 120.795 121.223 0.210 0.000 2.156 233 L HA -0.136 4.201 4.340 -0.004 0.000 0.208 233 L C 2.706 179.719 176.870 0.237 0.000 1.095 233 L CA 0.645 55.598 54.840 0.189 0.000 0.770 233 L CB -0.220 41.909 42.059 0.117 0.000 0.914 233 L HN 0.212 nan 8.230 nan 0.000 0.439 234 S N 0.009 115.854 115.700 0.241 0.000 2.355 234 S HA -0.190 4.278 4.470 -0.004 0.000 0.222 234 S C 1.830 176.668 174.600 0.397 0.000 1.031 234 S CA 1.440 59.812 58.200 0.287 0.000 0.993 234 S CB -0.007 63.330 63.200 0.228 0.000 0.859 234 S HN 0.438 nan 8.310 nan 0.000 0.453 235 E N -0.094 120.387 120.200 0.467 0.000 2.047 235 E HA -0.076 4.271 4.350 -0.004 0.000 0.191 235 E C 2.234 179.220 176.600 0.643 0.000 0.987 235 E CA 1.686 58.403 56.400 0.528 0.000 0.799 235 E CB -0.313 29.710 29.700 0.537 0.000 0.752 235 E HN 0.482 nan 8.360 nan 0.000 0.449 236 T N 1.197 116.082 114.554 0.551 0.000 2.737 236 T HA -0.080 4.268 4.350 -0.004 0.000 0.265 236 T C 1.586 176.510 174.700 0.374 0.000 1.038 236 T CA 0.934 63.330 62.100 0.493 0.000 1.144 236 T CB -0.190 68.919 68.868 0.401 0.000 0.866 236 T HN 0.081 nan 8.240 nan 0.000 0.434 237 N N 0.781 119.669 118.700 0.314 0.000 2.309 237 N HA -0.026 4.712 4.740 -0.004 0.000 0.182 237 N C 1.536 177.206 175.510 0.268 0.000 1.018 237 N CA 0.683 53.874 53.050 0.236 0.000 0.876 237 N CB -0.397 38.212 38.487 0.204 0.000 0.972 237 N HN 0.393 nan 8.380 nan 0.000 0.434 238 F N 0.859 120.937 119.950 0.214 0.000 2.113 238 F HA -0.160 4.365 4.527 -0.003 0.000 0.297 238 F C 1.829 177.717 175.800 0.147 0.000 1.103 238 F CA 1.239 59.380 58.000 0.235 0.000 1.248 238 F CB -0.422 38.622 39.000 0.073 0.000 0.999 238 F HN -0.079 nan 8.300 nan 0.000 0.475 239 Y N 0.419 120.927 120.300 0.346 0.000 2.242 239 Y HA -0.132 4.416 4.550 -0.004 0.000 0.291 239 Y C 2.334 178.409 175.900 0.292 0.000 1.137 239 Y CA 1.365 59.596 58.100 0.218 0.000 1.181 239 Y CB -0.798 37.748 38.460 0.145 0.000 0.989 239 Y HN 0.075 nan 8.280 nan 0.000 0.527 240 L N -1.054 120.367 121.223 0.330 0.000 2.056 240 L HA -0.155 4.182 4.340 -0.004 0.000 0.207 240 L C 2.680 179.708 176.870 0.263 0.000 1.078 240 L CA 1.287 56.313 54.840 0.310 0.000 0.749 240 L CB -1.127 41.033 42.059 0.169 0.000 0.901 240 L HN 0.330 nan 8.230 nan 0.000 0.433 241 G N -0.046 108.701 108.800 -0.088 0.000 2.446 241 G HA2 -0.243 3.715 3.960 -0.004 0.000 0.217 241 G HA3 -0.243 3.715 3.960 -0.004 0.000 0.217 241 G C 1.697 176.438 174.900 -0.264 0.000 1.168 241 G CA 0.504 45.227 45.100 -0.628 0.000 0.771 241 G HN 0.149 nan 8.290 nan 0.000 0.551 242 K N -0.221 120.174 120.400 -0.008 0.000 2.097 242 K HA -0.064 4.254 4.320 -0.004 0.000 0.205 242 K C 2.072 178.759 176.600 0.145 0.000 1.050 242 K CA 0.912 57.287 56.287 0.147 0.000 0.938 242 K CB -0.613 31.918 32.500 0.050 0.000 0.718 242 K HN 0.531 nan 8.250 nan 0.000 0.442 243 Y N 0.373 120.701 120.300 0.046 0.000 2.145 243 Y HA -0.284 4.264 4.550 -0.004 0.000 0.286 243 Y C 2.037 177.853 175.900 -0.140 0.000 1.145 243 Y CA 1.605 59.632 58.100 -0.123 0.000 1.148 243 Y CB -0.468 37.925 38.460 -0.112 0.000 0.981 243 Y HN -0.006 nan 8.280 nan 0.000 0.507 244 Y N -0.829 119.440 120.300 -0.051 0.000 2.263 244 Y HA -0.194 4.354 4.550 -0.004 0.000 0.292 244 Y C 2.315 178.128 175.900 -0.146 0.000 1.130 244 Y CA 1.245 59.254 58.100 -0.152 0.000 1.179 244 Y CB -0.539 37.887 38.460 -0.055 0.000 0.998 244 Y HN 0.260 nan 8.280 nan 0.000 0.532 245 L N -0.005 121.265 121.223 0.079 0.000 2.042 245 L HA -0.225 4.112 4.340 -0.004 0.000 0.210 245 L C 2.510 179.388 176.870 0.014 0.000 1.076 245 L CA 2.290 57.181 54.840 0.085 0.000 0.749 245 L CB -0.997 41.186 42.059 0.206 0.000 0.893 245 L HN 0.267 nan 8.230 nan 0.000 0.432 246 S N -1.514 114.158 115.700 -0.047 0.000 2.453 246 S HA -0.081 4.386 4.470 -0.004 0.000 0.231 246 S C 1.914 176.420 174.600 -0.156 0.000 1.005 246 S CA 0.783 58.932 58.200 -0.084 0.000 0.949 246 S CB -0.740 62.408 63.200 -0.086 0.000 0.774 246 S HN 0.504 nan 8.310 nan 0.000 0.510 247 L N 0.949 122.022 121.223 -0.250 0.000 2.551 247 L HA 0.197 4.535 4.340 -0.004 0.000 0.228 247 L C 2.015 178.820 176.870 -0.108 0.000 1.153 247 L CA 0.582 55.283 54.840 -0.231 0.000 0.851 247 L CB -0.941 40.906 42.059 -0.354 0.000 0.959 247 L HN 0.654 nan 8.230 nan 0.000 0.451 248 G N -0.036 108.729 108.800 -0.058 0.000 2.157 248 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.248 248 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.248 248 G C 0.125 175.027 174.900 0.003 0.000 0.979 248 G CA 0.244 45.333 45.100 -0.018 0.000 0.650 248 G HN 0.370 nan 8.290 nan 0.000 0.529 249 D N 0.821 121.235 120.400 0.024 0.000 2.522 249 D HA 0.410 5.048 4.640 -0.004 0.000 0.218 249 D C 1.764 178.079 176.300 0.024 0.000 1.149 249 D CA -0.640 53.386 54.000 0.044 0.000 0.981 249 D CB 0.175 41.056 40.800 0.136 0.000 1.041 249 D HN 0.014 nan 8.370 nan 0.000 0.518 250 L N 2.428 123.660 121.223 0.015 0.000 2.131 250 L HA -0.095 4.243 4.340 -0.004 0.000 0.210 250 L C 1.812 178.678 176.870 -0.007 0.000 1.092 250 L CA 1.301 56.158 54.840 0.027 0.000 0.759 250 L CB -0.405 41.675 42.059 0.035 0.000 0.903 250 L HN 0.297 nan 8.230 nan 0.000 0.435 251 D N -1.221 119.151 120.400 -0.047 0.000 2.103 251 D HA -0.094 4.544 4.640 -0.004 0.000 0.199 251 D C 2.300 178.491 176.300 -0.181 0.000 0.978 251 D CA 1.303 55.249 54.000 -0.090 0.000 0.829 251 D CB 0.075 40.811 40.800 -0.108 0.000 0.981 251 D HN 0.179 nan 8.370 nan 0.000 0.464 252 S N 0.681 116.225 115.700 -0.261 0.000 2.356 252 S HA -0.126 4.342 4.470 -0.004 0.000 0.223 252 S C 2.131 176.500 174.600 -0.385 0.000 1.032 252 S CA 1.110 59.034 58.200 -0.460 0.000 1.005 252 S CB -0.269 62.456 63.200 -0.791 0.000 0.867 252 S HN 0.350 nan 8.310 nan 0.000 0.449 253 A N 1.561 124.235 122.820 -0.243 0.000 1.892 253 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 253 A C 2.351 179.745 177.584 -0.317 0.000 1.188 253 A CA 2.264 54.108 52.037 -0.323 0.000 0.631 253 A CB -1.549 17.393 19.000 -0.097 0.000 0.822 253 A HN 0.481 nan 8.150 nan 0.000 0.447 254 T N 0.334 114.863 114.554 -0.042 0.000 2.684 254 T HA -0.092 4.256 4.350 -0.004 0.000 0.267 254 T C 2.232 176.977 174.700 0.075 0.000 1.036 254 T CA 1.924 64.087 62.100 0.106 0.000 1.148 254 T CB -0.585 68.340 68.868 0.095 0.000 0.863 254 T HN 0.649 nan 8.240 nan 0.000 0.436 255 A N 1.078 123.892 122.820 -0.010 0.000 1.908 255 A HA -0.041 4.277 4.320 -0.004 0.000 0.218 255 A C 2.316 179.936 177.584 0.061 0.000 1.181 255 A CA 1.412 53.485 52.037 0.061 0.000 0.627 255 A CB -0.894 18.071 19.000 -0.059 0.000 0.818 255 A HN 0.486 nan 8.150 nan 0.000 0.445 256 L N -2.027 119.134 121.223 -0.103 0.000 2.093 256 L HA -0.116 4.221 4.340 -0.004 0.000 0.208 256 L C 2.469 179.337 176.870 -0.002 0.000 1.085 256 L CA 1.161 55.941 54.840 -0.100 0.000 0.755 256 L CB -0.512 41.401 42.059 -0.242 0.000 0.904 256 L HN 0.447 nan 8.230 nan 0.000 0.435 257 F N 0.183 120.202 119.950 0.114 0.000 2.146 257 F HA -0.195 4.330 4.527 -0.004 0.000 0.298 257 F C 2.518 178.389 175.800 0.118 0.000 1.096 257 F CA 0.899 58.984 58.000 0.141 0.000 1.275 257 F CB -0.210 38.873 39.000 0.138 0.000 1.008 257 F HN -0.081 nan 8.300 nan 0.000 0.480 258 K N 0.594 121.158 120.400 0.274 0.000 2.057 258 K HA -0.161 4.156 4.320 -0.004 0.000 0.207 258 K C 1.917 178.612 176.600 0.158 0.000 1.049 258 K CA 1.289 57.687 56.287 0.184 0.000 0.931 258 K CB -0.413 32.181 32.500 0.158 0.000 0.714 258 K HN 0.270 nan 8.250 nan 0.000 0.440 259 L N 0.465 121.787 121.223 0.166 0.000 2.083 259 L HA -0.198 4.139 4.340 -0.004 0.000 0.209 259 L C 2.564 179.527 176.870 0.156 0.000 1.083 259 L CA 1.088 56.016 54.840 0.146 0.000 0.752 259 L CB -0.565 41.587 42.059 0.155 0.000 0.899 259 L HN 0.226 nan 8.230 nan 0.000 0.433 260 A N -0.228 122.716 122.820 0.206 0.000 1.858 260 A HA -0.164 4.154 4.320 -0.004 0.000 0.216 260 A C 2.307 180.009 177.584 0.196 0.000 1.190 260 A CA 1.917 54.097 52.037 0.238 0.000 0.617 260 A CB -0.921 18.291 19.000 0.352 0.000 0.827 260 A HN 0.179 nan 8.150 nan 0.000 0.443 261 V N 0.046 120.048 119.914 0.147 0.000 2.490 261 V HA -0.240 3.878 4.120 -0.004 0.000 0.250 261 V C 2.946 179.122 176.094 0.137 0.000 1.061 261 V CA 1.688 64.032 62.300 0.073 0.000 1.064 261 V CB -1.251 30.541 31.823 -0.052 0.000 0.670 261 V HN 0.617 nan 8.190 nan 0.000 0.461 262 A N 0.348 123.228 122.820 0.099 0.000 2.131 262 A HA -0.215 4.103 4.320 -0.004 0.000 0.220 262 A C 1.976 179.579 177.584 0.031 0.000 1.158 262 A CA 1.707 53.783 52.037 0.064 0.000 0.665 262 A CB -0.595 18.439 19.000 0.055 0.000 0.795 262 A HN 0.642 nan 8.150 nan 0.000 0.460 263 N N -0.084 118.635 118.700 0.032 0.000 2.457 263 N HA -0.087 4.651 4.740 -0.004 0.000 0.180 263 N C -0.160 175.259 175.510 -0.152 0.000 1.050 263 N CA 0.838 53.866 53.050 -0.037 0.000 0.906 263 N CB -0.421 38.054 38.487 -0.020 0.000 0.968 263 N HN 0.657 nan 8.380 nan 0.000 0.445 264 N N -0.380 118.208 118.700 -0.187 0.000 2.735 264 N HA -0.142 4.596 4.740 -0.004 0.000 0.248 264 N C -1.055 173.883 175.510 -0.954 0.000 1.083 264 N CA -0.167 52.526 53.050 -0.596 0.000 0.703 264 N CB -1.002 37.258 38.487 -0.378 0.000 1.005 264 N HN -0.061 nan 8.380 nan 0.000 0.550 265 V N 1.014 120.461 119.914 -0.778 0.000 2.162 265 V HA 0.055 4.172 4.120 -0.004 0.000 0.255 265 V C 1.145 176.697 176.094 -0.903 0.000 1.304 265 V CA -0.055 61.768 62.300 -0.795 0.000 1.198 265 V CB -0.039 31.250 31.823 -0.889 0.000 1.333 265 V HN 0.358 nan 8.190 nan 0.000 0.493 266 H N 2.200 120.858 119.070 -0.687 0.000 2.421 266 H HA -0.138 4.417 4.556 -0.003 0.000 0.298 266 H C 2.071 177.284 175.328 -0.191 0.000 1.087 266 H CA 1.887 57.553 56.048 -0.636 0.000 1.330 266 H CB 0.070 29.669 29.762 -0.272 0.000 1.388 266 H HN 0.726 nan 8.280 nan 0.000 0.526 267 N N 0.585 119.303 118.700 0.029 0.000 2.398 267 N HA -0.082 4.655 4.740 -0.004 0.000 0.188 267 N C -0.255 175.429 175.510 0.289 0.000 1.122 267 N CA -0.035 53.123 53.050 0.180 0.000 0.866 267 N CB -0.512 38.096 38.487 0.200 0.000 0.970 267 N HN 0.240 nan 8.380 nan 0.000 0.462 268 F N 0.257 120.200 119.950 -0.012 0.000 2.484 268 F HA 0.059 4.584 4.527 -0.004 0.000 0.360 268 F C 1.750 177.534 175.800 -0.026 0.000 1.101 268 F CA -1.042 56.952 58.000 -0.010 0.000 1.251 268 F CB 1.295 40.286 39.000 -0.014 0.000 1.132 268 F HN -0.197 nan 8.300 nan 0.000 0.570 269 V N 3.205 123.172 119.914 0.089 0.000 2.317 269 V HA -0.343 3.775 4.120 -0.004 0.000 0.251 269 V C 1.717 177.755 176.094 -0.093 0.000 1.065 269 V CA 2.215 64.525 62.300 0.015 0.000 1.049 269 V CB -0.475 31.412 31.823 0.106 0.000 0.651 269 V HN 0.712 nan 8.190 nan 0.000 0.450 270 E N -1.334 118.795 120.200 -0.118 0.000 2.152 270 E HA -0.182 4.166 4.350 -0.004 0.000 0.192 270 E C 1.979 178.467 176.600 -0.187 0.000 0.983 270 E CA 1.213 57.321 56.400 -0.488 0.000 0.818 270 E CB -0.298 29.288 29.700 -0.190 0.000 0.758 270 E HN 0.840 nan 8.360 nan 0.000 0.467 271 H N 0.665 119.713 119.070 -0.036 0.000 2.307 271 H HA 0.080 4.634 4.556 -0.004 0.000 0.303 271 H C 1.833 177.106 175.328 -0.092 0.000 1.073 271 H CA 1.616 57.661 56.048 -0.006 0.000 1.338 271 H CB 0.248 30.013 29.762 0.005 0.000 1.389 271 H HN -0.062 nan 8.280 nan 0.000 0.503 272 R N -0.702 119.729 120.500 -0.115 0.000 2.096 272 R HA -0.199 4.139 4.340 -0.004 0.000 0.240 272 R C 1.930 177.946 176.300 -0.474 0.000 1.139 272 R CA 2.082 57.949 56.100 -0.388 0.000 0.952 272 R CB -0.512 29.335 30.300 -0.755 0.000 0.854 272 R HN 0.498 nan 8.270 nan 0.000 0.436 273 Y N -0.305 119.975 120.300 -0.033 0.000 2.517 273 Y HA 0.146 4.693 4.550 -0.004 0.000 0.281 273 Y C 2.416 178.386 175.900 0.116 0.000 1.125 273 Y CA 0.011 58.125 58.100 0.022 0.000 1.283 273 Y CB -0.011 38.587 38.460 0.230 0.000 1.042 273 Y HN 0.111 nan 8.280 nan 0.000 0.547 274 A N 0.807 123.741 122.820 0.189 0.000 1.883 274 A HA -0.175 4.143 4.320 -0.004 0.000 0.217 274 A C 2.114 179.651 177.584 -0.078 0.000 1.186 274 A CA 1.504 53.624 52.037 0.139 0.000 0.624 274 A CB -0.983 18.189 19.000 0.288 0.000 0.822 274 A HN 0.485 nan 8.150 nan 0.000 0.444 275 L N -1.120 120.036 121.223 -0.113 0.000 2.046 275 L HA -0.183 4.155 4.340 -0.004 0.000 0.208 275 L C 2.570 179.399 176.870 -0.070 0.000 1.077 275 L CA 1.223 56.000 54.840 -0.105 0.000 0.747 275 L CB -0.526 41.449 42.059 -0.141 0.000 0.896 275 L HN 0.494 nan 8.230 nan 0.000 0.432 276 L N -0.218 120.974 121.223 -0.052 0.000 1.994 276 L HA -0.211 4.127 4.340 -0.004 0.000 0.208 276 L C 2.589 179.415 176.870 -0.073 0.000 1.071 276 L CA 1.843 56.659 54.840 -0.041 0.000 0.745 276 L CB -0.688 41.355 42.059 -0.026 0.000 0.892 276 L HN 0.192 nan 8.230 nan 0.000 0.431 277 E N -0.149 119.965 120.200 -0.144 0.000 2.085 277 E HA -0.237 4.111 4.350 -0.004 0.000 0.194 277 E C 2.344 178.865 176.600 -0.131 0.000 0.994 277 E CA 1.679 57.941 56.400 -0.230 0.000 0.801 277 E CB -0.470 28.720 29.700 -0.850 0.000 0.743 277 E HN 0.551 nan 8.360 nan 0.000 0.453 278 L N 0.643 121.796 121.223 -0.116 0.000 2.046 278 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 278 L C 2.732 179.621 176.870 0.031 0.000 1.077 278 L CA 1.104 55.963 54.840 0.032 0.000 0.747 278 L CB -0.428 41.664 42.059 0.056 0.000 0.896 278 L HN 0.097 nan 8.230 nan 0.000 0.432 279 S N 0.130 115.832 115.700 0.004 0.000 2.368 279 S HA -0.150 4.318 4.470 -0.004 0.000 0.225 279 S C 1.984 176.603 174.600 0.032 0.000 1.030 279 S CA 1.198 59.406 58.200 0.014 0.000 0.999 279 S CB -0.196 63.005 63.200 0.001 0.000 0.844 279 S HN 0.314 nan 8.310 nan 0.000 0.459 280 L N 0.630 121.877 121.223 0.040 0.000 2.093 280 L HA -0.027 4.311 4.340 -0.004 0.000 0.208 280 L C 2.346 179.259 176.870 0.071 0.000 1.085 280 L CA 0.938 55.817 54.840 0.065 0.000 0.755 280 L CB -0.508 41.604 42.059 0.089 0.000 0.904 280 L HN 0.311 nan 8.230 nan 0.000 0.435 281 L N -0.403 120.868 121.223 0.081 0.000 2.291 281 L HA -0.055 4.283 4.340 -0.004 0.000 0.214 281 L C 2.536 179.448 176.870 0.071 0.000 1.120 281 L CA 0.978 55.873 54.840 0.092 0.000 0.799 281 L CB -0.746 41.391 42.059 0.130 0.000 0.925 281 L HN 0.263 nan 8.230 nan 0.000 0.446 282 G N -1.160 107.676 108.800 0.059 0.000 2.408 282 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.215 282 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.215 282 G C 1.699 176.623 174.900 0.039 0.000 1.156 282 G CA 0.906 46.035 45.100 0.047 0.000 0.793 282 G HN 0.390 nan 8.290 nan 0.000 0.535 283 Q N 0.257 120.081 119.800 0.040 0.000 1.975 283 Q HA 0.072 4.410 4.340 -0.004 0.000 0.205 283 Q C 1.632 177.654 176.000 0.036 0.000 0.990 283 Q CA 2.091 57.915 55.803 0.035 0.000 0.845 283 Q CB -1.711 27.051 28.738 0.039 0.000 0.913 283 Q HN 0.677 nan 8.270 nan 0.000 0.420 284 D N 0.000 120.425 120.400 0.042 0.000 6.856 284 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 284 D CA 0.000 54.024 54.000 0.040 0.000 0.868 284 D CB 0.000 40.827 40.800 0.045 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683