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 1ubr_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.882 176.870 0.020 0.000 1.165 1 L CA 0.000 54.857 54.840 0.028 0.000 0.813 1 L CB 0.000 42.085 42.059 0.044 0.000 0.961 2 M N 0.301 119.907 119.600 0.010 0.000 2.660 2 M HA 0.664 5.144 4.480 -0.000 0.000 0.281 2 M C -0.917 175.358 176.300 -0.042 0.000 1.131 2 M CA 0.467 55.756 55.300 -0.017 0.000 0.858 2 M CB 1.441 34.047 32.600 0.009 0.000 1.732 2 M HN 0.193 nan 8.290 nan 0.000 0.516 3 G N 2.518 111.209 108.800 -0.181 0.000 3.125 3 G HA2 0.369 4.329 3.960 -0.000 0.000 0.136 3 G HA3 0.369 4.329 3.960 -0.000 0.000 0.136 3 G C -2.744 171.631 174.900 -0.874 0.000 1.411 3 G CA 0.030 44.797 45.100 -0.556 0.000 1.130 3 G HN 0.522 nan 8.290 nan 0.000 0.701 4 P HA -0.076 nan 4.420 nan 0.000 0.287 4 P C 1.092 178.294 177.300 -0.164 0.000 1.744 4 P CA 0.590 63.544 63.100 -0.243 0.000 1.448 4 P CB 0.146 31.778 31.700 -0.114 0.000 0.907 5 R N -0.858 119.597 120.500 -0.075 0.000 2.117 5 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 5 R C 0.858 177.145 176.300 -0.022 0.000 1.143 5 R CA 1.366 57.446 56.100 -0.033 0.000 0.968 5 R CB -0.376 29.912 30.300 -0.020 0.000 0.863 5 R HN 0.374 nan 8.270 nan 0.000 0.444 6 R N 1.261 121.748 120.500 -0.021 0.000 2.428 6 R HA 0.225 4.565 4.340 -0.000 0.000 0.294 6 R C -2.307 174.006 176.300 0.020 0.000 1.000 6 R CA -2.048 54.054 56.100 0.004 0.000 0.960 6 R CB 0.845 31.150 30.300 0.008 0.000 1.076 6 R HN -0.012 nan 8.270 nan 0.000 0.475 7 P HA -0.038 nan 4.420 nan 0.000 0.271 7 P C -0.597 176.762 177.300 0.099 0.000 1.216 7 P CA -0.005 63.143 63.100 0.080 0.000 0.771 7 P CB 1.215 32.973 31.700 0.096 0.000 0.864 8 S N 2.369 118.146 115.700 0.129 0.000 2.528 8 S HA 0.305 4.775 4.470 -0.000 0.000 0.277 8 S C -0.280 174.442 174.600 0.205 0.000 1.297 8 S CA -0.474 57.819 58.200 0.155 0.000 1.052 8 S CB -0.133 63.179 63.200 0.186 0.000 0.917 8 S HN 0.219 nan 8.310 nan 0.000 0.492 9 V N 5.916 125.942 119.914 0.187 0.000 2.540 9 V HA 0.480 4.599 4.120 -0.000 0.000 0.302 9 V C -0.493 175.736 176.094 0.225 0.000 1.035 9 V CA -0.741 61.688 62.300 0.214 0.000 0.873 9 V CB 1.922 33.855 31.823 0.183 0.000 0.992 9 V HN 0.722 nan 8.190 nan 0.000 0.428 10 V N 5.209 125.271 119.914 0.247 0.000 2.357 10 V HA 0.388 4.508 4.120 -0.000 0.000 0.284 10 V C -0.960 175.272 176.094 0.230 0.000 1.018 10 V CA -0.628 61.787 62.300 0.193 0.000 0.841 10 V CB 1.382 33.179 31.823 -0.044 0.000 0.991 10 V HN 0.803 nan 8.190 nan 0.000 0.437 11 Y N 6.023 126.410 120.300 0.146 0.000 2.334 11 Y HA 0.669 5.219 4.550 -0.000 0.000 0.336 11 Y C -0.493 175.413 175.900 0.011 0.000 0.960 11 Y CA -0.679 57.421 58.100 0.001 0.000 1.164 11 Y CB 1.153 39.552 38.460 -0.102 0.000 1.155 11 Y HN 0.498 nan 8.280 nan 0.000 0.478 12 L N 5.901 127.116 121.223 -0.014 0.000 2.331 12 L HA 0.462 4.801 4.340 -0.000 0.000 0.275 12 L C -0.661 176.171 176.870 -0.064 0.000 1.022 12 L CA -0.897 53.995 54.840 0.087 0.000 0.812 12 L CB 1.484 43.561 42.059 0.030 0.000 1.257 12 L HN 0.594 nan 8.230 nan 0.000 0.435 13 H N 2.615 121.768 119.070 0.139 0.000 2.638 13 H HA 0.341 4.896 4.556 -0.000 0.000 0.317 13 H C -0.582 174.801 175.328 0.092 0.000 1.006 13 H CA -0.577 55.543 56.048 0.119 0.000 1.222 13 H CB 1.618 31.452 29.762 0.120 0.000 1.419 13 H HN 0.628 nan 8.280 nan 0.000 0.489 14 N N 1.398 120.188 118.700 0.150 0.000 2.178 14 N HA 0.185 4.925 4.740 -0.000 0.000 0.255 14 N C 0.265 175.843 175.510 0.113 0.000 1.245 14 N CA -0.382 52.736 53.050 0.114 0.000 0.893 14 N CB -0.093 38.436 38.487 0.069 0.000 1.211 14 N HN 0.537 nan 8.380 nan 0.000 0.383 15 A N 0.910 123.780 122.820 0.082 0.000 2.391 15 A HA 0.458 4.778 4.320 -0.000 0.000 0.316 15 A C -0.613 177.012 177.584 0.068 0.000 1.381 15 A CA -0.068 52.010 52.037 0.067 0.000 0.998 15 A CB -0.621 18.404 19.000 0.043 0.000 1.147 15 A HN 0.579 nan 8.150 nan 0.000 0.545 16 E N 0.115 120.367 120.200 0.088 0.000 2.430 16 E HA 0.426 4.775 4.350 -0.000 0.000 0.279 16 E C -0.000 176.661 176.600 0.102 0.000 1.003 16 E CA -0.233 56.231 56.400 0.107 0.000 0.801 16 E CB 0.302 30.098 29.700 0.160 0.000 1.313 16 E HN 0.598 nan 8.360 nan 0.000 0.459 17 C N -0.969 118.394 119.300 0.104 0.000 3.038 17 C HA 0.439 4.899 4.460 -0.000 0.000 0.279 17 C C 0.712 175.768 174.990 0.111 0.000 1.276 17 C CA 0.557 59.627 59.018 0.086 0.000 1.697 17 C CB -1.212 26.569 27.740 0.068 0.000 2.032 17 C HN 0.846 nan 8.230 nan 0.000 0.636 18 T N -0.057 114.598 114.554 0.168 0.000 5.975 18 T HA -0.179 4.171 4.350 -0.000 0.000 0.273 18 T C 1.202 176.009 174.700 0.179 0.000 2.189 18 T CA 1.353 63.579 62.100 0.211 0.000 3.660 18 T CB -2.063 66.898 68.868 0.156 0.000 1.044 18 T HN 0.905 nan 8.240 nan 0.000 1.166 19 G N -0.257 108.629 108.800 0.143 0.000 2.422 19 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.218 19 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.218 19 G C 1.713 176.708 174.900 0.158 0.000 1.140 19 G CA 1.322 46.496 45.100 0.124 0.000 0.775 19 G HN 0.698 nan 8.290 nan 0.000 0.545 20 C N 0.421 119.830 119.300 0.181 0.000 2.466 20 C HA 0.044 4.504 4.460 -0.000 0.000 0.278 20 C C 3.348 178.597 174.990 0.433 0.000 1.288 20 C CA 1.102 60.271 59.018 0.250 0.000 1.722 20 C CB -0.760 27.067 27.740 0.144 0.000 2.017 20 C HN 0.411 nan 8.230 nan 0.000 0.488 21 S N 0.580 116.513 115.700 0.388 0.000 2.370 21 S HA -0.183 4.287 4.470 -0.000 0.000 0.226 21 S C 1.837 176.569 174.600 0.221 0.000 1.033 21 S CA 1.360 59.752 58.200 0.320 0.000 1.011 21 S CB -0.338 63.075 63.200 0.354 0.000 0.852 21 S HN 0.623 nan 8.310 nan 0.000 0.457 22 E N 1.237 121.552 120.200 0.191 0.000 2.110 22 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 22 E C 2.487 179.180 176.600 0.155 0.000 0.988 22 E CA 1.305 57.787 56.400 0.136 0.000 0.804 22 E CB -0.462 29.305 29.700 0.110 0.000 0.745 22 E HN 0.668 nan 8.360 nan 0.000 0.458 23 S N 0.540 116.365 115.700 0.209 0.000 2.399 23 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 23 S C 2.225 176.961 174.600 0.226 0.000 1.022 23 S CA 1.259 59.599 58.200 0.233 0.000 0.983 23 S CB -0.564 62.815 63.200 0.299 0.000 0.803 23 S HN 0.054 nan 8.310 nan 0.000 0.480 24 V N 1.445 121.494 119.914 0.225 0.000 2.515 24 V HA -0.032 4.088 4.120 -0.000 0.000 0.250 24 V C 2.337 178.484 176.094 0.088 0.000 1.058 24 V CA 1.131 63.508 62.300 0.128 0.000 1.064 24 V CB -0.928 30.948 31.823 0.087 0.000 0.675 24 V HN 0.365 nan 8.190 nan 0.000 0.461 25 L N -0.021 121.253 121.223 0.085 0.000 2.353 25 L HA -0.030 4.310 4.340 -0.000 0.000 0.220 25 L C 2.210 179.142 176.870 0.103 0.000 1.133 25 L CA 1.476 56.356 54.840 0.066 0.000 0.798 25 L CB -0.773 41.314 42.059 0.047 0.000 0.922 25 L HN 0.237 nan 8.230 nan 0.000 0.445 26 R N 0.036 120.608 120.500 0.120 0.000 2.320 26 R HA 0.305 4.645 4.340 -0.000 0.000 0.211 26 R C 0.688 177.064 176.300 0.127 0.000 0.931 26 R CA 0.220 56.401 56.100 0.133 0.000 1.071 26 R CB -1.000 29.382 30.300 0.136 0.000 1.025 26 R HN 0.212 nan 8.270 nan 0.000 0.495 27 A N 1.631 124.510 122.820 0.099 0.000 2.587 27 A HA 0.085 4.404 4.320 -0.000 0.000 0.235 27 A C -0.416 177.142 177.584 -0.043 0.000 1.044 27 A CA 0.347 52.412 52.037 0.048 0.000 0.754 27 A CB -0.201 18.813 19.000 0.022 0.000 0.968 27 A HN 0.334 nan 8.150 nan 0.000 0.509 28 F N 2.013 121.780 119.950 -0.305 0.000 2.539 28 F HA 0.439 4.965 4.527 -0.000 0.000 0.328 28 F C 0.063 175.560 175.800 -0.505 0.000 1.148 28 F CA -0.383 57.234 58.000 -0.638 0.000 0.940 28 F CB 1.203 39.999 39.000 -0.340 0.000 1.194 28 F HN 0.765 nan 8.300 nan 0.000 0.438 29 E N 4.546 124.044 120.200 -1.170 0.000 2.273 29 E HA -0.157 4.193 4.350 -0.000 0.000 0.177 29 E C -2.391 174.057 176.600 -0.254 0.000 1.511 29 E CA 0.271 56.300 56.400 -0.619 0.000 0.675 29 E CB -1.186 28.099 29.700 -0.692 0.000 1.094 29 E HN 0.490 nan 8.360 nan 0.000 0.348 30 P HA 0.289 nan 4.420 nan 0.000 0.281 30 P C -0.146 177.047 177.300 -0.178 0.000 1.249 30 P CA -0.358 62.663 63.100 -0.132 0.000 0.810 30 P CB 0.572 32.247 31.700 -0.041 0.000 1.008 31 Y N 0.443 120.698 120.300 -0.075 0.000 2.295 31 Y HA 0.090 4.640 4.550 -0.000 0.000 0.331 31 Y C 1.991 177.883 175.900 -0.014 0.000 1.311 31 Y CA -0.338 57.745 58.100 -0.027 0.000 1.430 31 Y CB 0.238 38.677 38.460 -0.035 0.000 1.339 31 Y HN 0.202 nan 8.280 nan 0.000 0.552 32 I N 1.449 122.126 120.570 0.178 0.000 2.394 32 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 32 I C 1.902 178.053 176.117 0.058 0.000 1.136 32 I CA 1.513 62.862 61.300 0.081 0.000 1.425 32 I CB -0.657 37.378 38.000 0.057 0.000 1.079 32 I HN 0.804 nan 8.210 nan 0.000 0.425 33 D N -1.161 119.280 120.400 0.068 0.000 2.117 33 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 33 D C 1.866 178.182 176.300 0.026 0.000 0.982 33 D CA 1.921 55.935 54.000 0.025 0.000 0.828 33 D CB -1.247 39.553 40.800 -0.000 0.000 0.967 33 D HN 0.270 nan 8.370 nan 0.000 0.464 34 T N 1.223 115.806 114.554 0.048 0.000 2.720 34 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 34 T C 1.881 176.597 174.700 0.025 0.000 1.037 34 T CA 0.742 62.862 62.100 0.034 0.000 1.144 34 T CB -0.158 68.740 68.868 0.050 0.000 0.864 34 T HN 0.050 nan 8.240 nan 0.000 0.444 35 L N 0.699 121.941 121.223 0.031 0.000 2.012 35 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 35 L C 2.296 179.179 176.870 0.021 0.000 1.073 35 L CA 1.581 56.435 54.840 0.022 0.000 0.748 35 L CB -1.231 40.840 42.059 0.021 0.000 0.891 35 L HN 0.273 nan 8.230 nan 0.000 0.431 36 I N -1.414 119.165 120.570 0.015 0.000 2.716 36 I HA -0.128 4.042 4.170 -0.000 0.000 0.259 36 I C 2.187 178.308 176.117 0.008 0.000 1.172 36 I CA 0.708 62.013 61.300 0.010 0.000 1.478 36 I CB -0.744 37.251 38.000 -0.008 0.000 1.104 36 I HN 0.145 nan 8.210 nan 0.000 0.439 37 L N -0.275 120.951 121.223 0.006 0.000 2.298 37 L HA 0.059 4.399 4.340 -0.000 0.000 0.209 37 L C 1.724 178.596 176.870 0.003 0.000 1.084 37 L CA 1.482 56.323 54.840 0.002 0.000 0.816 37 L CB -0.454 41.603 42.059 -0.003 0.000 0.967 37 L HN 0.130 nan 8.230 nan 0.000 0.460 38 D N -2.411 117.993 120.400 0.007 0.000 2.597 38 D HA 0.060 4.700 4.640 -0.000 0.000 0.261 38 D C 1.830 178.135 176.300 0.008 0.000 1.023 38 D CA 0.960 54.963 54.000 0.005 0.000 0.927 38 D CB 0.455 41.257 40.800 0.004 0.000 1.168 38 D HN 0.105 nan 8.370 nan 0.000 0.491 39 T N 0.777 115.339 114.554 0.013 0.000 2.976 39 T HA 0.106 4.456 4.350 -0.000 0.000 0.257 39 T C 0.596 175.313 174.700 0.027 0.000 1.051 39 T CA 0.454 62.564 62.100 0.017 0.000 1.141 39 T CB 0.557 69.436 68.868 0.017 0.000 0.881 39 T HN -0.112 nan 8.240 nan 0.000 0.461 40 L N -0.179 121.064 121.223 0.033 0.000 2.327 40 L HA 0.615 4.955 4.340 -0.000 0.000 0.258 40 L C -0.408 176.488 176.870 0.044 0.000 1.024 40 L CA -0.902 53.967 54.840 0.048 0.000 0.825 40 L CB 2.021 44.117 42.059 0.061 0.000 1.386 40 L HN -0.086 nan 8.230 nan 0.000 0.417 41 S N 1.346 117.080 115.700 0.057 0.000 2.520 41 S HA 0.496 4.966 4.470 -0.000 0.000 0.324 41 S C -0.918 173.729 174.600 0.079 0.000 1.069 41 S CA -0.429 57.803 58.200 0.052 0.000 1.121 41 S CB 0.175 63.399 63.200 0.040 0.000 0.971 41 S HN 0.436 nan 8.310 nan 0.000 0.463 42 L N 5.475 126.741 121.223 0.073 0.000 2.334 42 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 42 L C 0.236 177.170 176.870 0.107 0.000 1.108 42 L CA 0.474 55.376 54.840 0.104 0.000 0.875 42 L CB 0.378 42.484 42.059 0.078 0.000 1.246 42 L HN 0.599 nan 8.230 nan 0.000 0.439 43 D N 3.571 124.055 120.400 0.138 0.000 2.367 43 D HA 0.049 4.688 4.640 -0.000 0.000 0.207 43 D C -0.820 175.604 176.300 0.207 0.000 1.034 43 D CA 0.753 54.830 54.000 0.129 0.000 0.861 43 D CB 0.327 41.185 40.800 0.096 0.000 0.943 43 D HN 0.447 nan 8.370 nan 0.000 0.515 44 Y N 0.337 120.689 120.300 0.088 0.000 2.436 44 Y HA 0.366 4.916 4.550 -0.000 0.000 0.327 44 Y C -1.751 174.275 175.900 0.210 0.000 1.138 44 Y CA -0.820 57.342 58.100 0.103 0.000 1.042 44 Y CB 1.300 39.784 38.460 0.041 0.000 1.302 44 Y HN -0.126 nan 8.280 nan 0.000 0.439 45 H N 5.229 124.073 119.070 -0.377 0.000 3.298 45 H HA 0.218 4.774 4.556 -0.000 0.000 0.328 45 H C -0.404 174.746 175.328 -0.296 0.000 1.278 45 H CA -0.318 55.623 56.048 -0.177 0.000 1.609 45 H CB 1.185 30.878 29.762 -0.115 0.000 2.082 45 H HN 0.980 nan 8.280 nan 0.000 0.465 46 E N 1.594 121.715 120.200 -0.132 0.000 2.265 46 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 46 E C 1.137 177.680 176.600 -0.094 0.000 0.996 46 E CA 1.768 58.048 56.400 -0.199 0.000 0.832 46 E CB 0.521 30.101 29.700 -0.200 0.000 0.756 46 E HN 0.562 nan 8.360 nan 0.000 0.491 47 T N 0.668 115.275 114.554 0.090 0.000 2.904 47 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 47 T C 1.897 176.553 174.700 -0.072 0.000 1.059 47 T CA 1.137 63.231 62.100 -0.009 0.000 1.137 47 T CB -0.030 68.892 68.868 0.090 0.000 0.879 47 T HN 0.352 nan 8.240 nan 0.000 0.467 48 I N -1.597 118.900 120.570 -0.121 0.000 4.439 48 I HA 0.415 4.585 4.170 -0.000 0.000 0.331 48 I C 0.542 176.586 176.117 -0.121 0.000 1.345 48 I CA -0.727 60.474 61.300 -0.166 0.000 1.193 48 I CB -0.098 37.735 38.000 -0.277 0.000 1.221 48 I HN 0.064 nan 8.210 nan 0.000 0.429 49 M N 0.934 120.471 119.600 -0.105 0.000 2.243 49 M HA 0.562 5.042 4.480 -0.000 0.000 0.341 49 M C 1.198 177.460 176.300 -0.065 0.000 1.130 49 M CA 0.576 55.823 55.300 -0.088 0.000 1.162 49 M CB 1.203 33.732 32.600 -0.119 0.000 1.497 49 M HN 0.060 nan 8.290 nan 0.000 0.456 50 A N 2.886 125.681 122.820 -0.043 0.000 1.897 50 A HA 0.289 4.609 4.320 -0.000 0.000 0.215 50 A C 1.337 178.910 177.584 -0.018 0.000 1.181 50 A CA 1.219 53.240 52.037 -0.028 0.000 0.620 50 A CB -0.836 18.154 19.000 -0.018 0.000 0.821 50 A HN 1.017 nan 8.150 nan 0.000 0.443 51 A N -0.738 122.076 122.820 -0.009 0.000 2.407 51 A HA 0.611 4.930 4.320 -0.000 0.000 0.248 51 A C 0.334 177.922 177.584 0.006 0.000 1.082 51 A CA 0.323 52.365 52.037 0.008 0.000 0.785 51 A CB 0.026 19.044 19.000 0.031 0.000 1.020 51 A HN 1.481 nan 8.150 nan 0.000 0.489 52 A N 0.476 123.307 122.820 0.017 0.000 2.486 52 A HA 0.908 5.228 4.320 -0.000 0.000 0.289 52 A C 0.857 178.466 177.584 0.042 0.000 1.176 52 A CA 0.223 52.274 52.037 0.023 0.000 0.757 52 A CB 0.399 19.405 19.000 0.010 0.000 1.337 52 A HN 2.834 nan 8.150 nan 0.000 0.423 53 G N 0.314 109.143 108.800 0.049 0.000 2.582 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.288 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.288 53 G C 0.482 175.421 174.900 0.065 0.000 1.247 53 G CA 0.898 46.029 45.100 0.052 0.000 0.972 53 G HN 0.790 nan 8.290 nan 0.000 0.557 54 D N 0.536 120.966 120.400 0.051 0.000 2.158 54 D HA -0.029 4.611 4.640 -0.000 0.000 0.197 54 D C 2.790 179.122 176.300 0.053 0.000 0.995 54 D CA 2.269 56.299 54.000 0.050 0.000 0.846 54 D CB -0.726 40.095 40.800 0.036 0.000 0.941 54 D HN 0.794 nan 8.370 nan 0.000 0.456 55 A N 1.011 123.860 122.820 0.049 0.000 1.933 55 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 55 A C 2.336 179.966 177.584 0.076 0.000 1.175 55 A CA 2.101 54.168 52.037 0.050 0.000 0.628 55 A CB -0.579 18.443 19.000 0.037 0.000 0.814 55 A HN 0.245 nan 8.150 nan 0.000 0.444 56 A N -0.292 122.588 122.820 0.100 0.000 1.898 56 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 56 A C 1.939 179.668 177.584 0.241 0.000 1.181 56 A CA 1.520 53.667 52.037 0.183 0.000 0.620 56 A CB -0.529 18.570 19.000 0.166 0.000 0.819 56 A HN 0.594 nan 8.150 nan 0.000 0.442 57 E N -0.283 120.005 120.200 0.147 0.000 2.085 57 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 57 E C 2.315 178.926 176.600 0.018 0.000 0.994 57 E CA 1.076 57.517 56.400 0.068 0.000 0.801 57 E CB -0.274 29.463 29.700 0.061 0.000 0.743 57 E HN 0.619 nan 8.360 nan 0.000 0.453 58 A N 1.423 124.265 122.820 0.037 0.000 1.898 58 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 58 A C 2.400 179.995 177.584 0.018 0.000 1.181 58 A CA 1.562 53.609 52.037 0.017 0.000 0.620 58 A CB -0.511 18.505 19.000 0.025 0.000 0.819 58 A HN 0.289 nan 8.150 nan 0.000 0.442 59 A N -0.391 122.467 122.820 0.063 0.000 1.908 59 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 59 A C 2.132 179.739 177.584 0.039 0.000 1.181 59 A CA 1.812 53.899 52.037 0.083 0.000 0.627 59 A CB -0.604 18.490 19.000 0.156 0.000 0.818 59 A HN 0.700 nan 8.150 nan 0.000 0.445 60 L N 0.367 121.571 121.223 -0.033 0.000 2.027 60 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 60 L C 2.440 179.157 176.870 -0.255 0.000 1.074 60 L CA 2.746 57.394 54.840 -0.320 0.000 0.745 60 L CB -0.669 40.948 42.059 -0.737 0.000 0.898 60 L HN 0.608 nan 8.230 nan 0.000 0.433 61 E N -0.284 119.814 120.200 -0.171 0.000 2.077 61 E HA -0.340 4.010 4.350 -0.000 0.000 0.193 61 E C 2.022 178.559 176.600 -0.106 0.000 0.989 61 E CA 1.912 58.230 56.400 -0.138 0.000 0.800 61 E CB -0.409 29.239 29.700 -0.087 0.000 0.746 61 E HN 0.811 nan 8.360 nan 0.000 0.452 62 Q N 0.076 119.836 119.800 -0.066 0.000 2.167 62 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 62 Q C 2.029 178.001 176.000 -0.046 0.000 0.970 62 Q CA 1.369 57.152 55.803 -0.033 0.000 0.855 62 Q CB -0.131 28.605 28.738 -0.004 0.000 0.911 62 Q HN 0.327 nan 8.270 nan 0.000 0.438 63 A N 0.714 123.476 122.820 -0.096 0.000 1.897 63 A HA -0.095 4.224 4.320 -0.000 0.000 0.215 63 A C 2.183 179.603 177.584 -0.273 0.000 1.181 63 A CA 1.451 53.410 52.037 -0.130 0.000 0.620 63 A CB -0.821 18.094 19.000 -0.142 0.000 0.821 63 A HN 0.436 nan 8.150 nan 0.000 0.443 64 V N -1.966 117.692 119.914 -0.427 0.000 2.548 64 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 64 V C 1.226 177.273 176.094 -0.079 0.000 1.055 64 V CA 2.087 64.025 62.300 -0.605 0.000 1.065 64 V CB -0.940 30.577 31.823 -0.510 0.000 0.681 64 V HN 0.439 nan 8.190 nan 0.000 0.462 65 N N 1.210 119.884 118.700 -0.044 0.000 2.370 65 N HA 0.123 4.863 4.740 -0.000 0.000 0.198 65 N C 0.800 176.350 175.510 0.067 0.000 1.156 65 N CA 0.756 53.825 53.050 0.032 0.000 0.839 65 N CB 0.189 38.678 38.487 0.004 0.000 0.989 65 N HN 0.620 nan 8.380 nan 0.000 0.468 66 S N 1.974 117.734 115.700 0.100 0.000 2.549 66 S HA 0.139 4.609 4.470 -0.000 0.000 0.283 66 S C -1.186 173.482 174.600 0.115 0.000 1.320 66 S CA -1.076 57.204 58.200 0.133 0.000 1.058 66 S CB 1.033 64.351 63.200 0.196 0.000 0.882 66 S HN 0.051 nan 8.310 nan 0.000 0.498 67 P HA -0.078 nan 4.420 nan 0.000 0.225 67 P C 0.737 177.961 177.300 -0.127 0.000 1.148 67 P CA 1.112 64.169 63.100 -0.073 0.000 0.779 67 P CB -0.141 31.463 31.700 -0.160 0.000 0.780 68 H N -0.633 118.477 119.070 0.066 0.000 2.529 68 H HA 0.209 4.765 4.556 -0.000 0.000 0.277 68 H C 1.254 176.632 175.328 0.084 0.000 0.999 68 H CA 1.142 57.229 56.048 0.065 0.000 1.256 68 H CB -0.059 29.741 29.762 0.064 0.000 1.402 68 H HN 0.180 nan 8.280 nan 0.000 0.566 69 G N 1.009 109.939 108.800 0.216 0.000 2.690 69 G HA2 -0.070 3.889 3.960 -0.000 0.000 0.686 69 G HA3 -0.070 3.889 3.960 -0.000 0.000 0.686 69 G C -0.831 174.233 174.900 0.274 0.000 1.277 69 G CA -0.326 44.880 45.100 0.175 0.000 0.799 69 G HN 0.366 nan 8.290 nan 0.000 0.613 70 F N -1.086 118.906 119.950 0.069 0.000 2.626 70 F HA 0.869 5.395 4.527 -0.000 0.000 0.311 70 F C -0.432 175.397 175.800 0.048 0.000 1.088 70 F CA -2.132 55.906 58.000 0.064 0.000 0.949 70 F CB 1.188 40.218 39.000 0.050 0.000 1.322 70 F HN 0.545 nan 8.300 nan 0.000 0.461 71 I N 2.419 123.068 120.570 0.131 0.000 2.359 71 I HA 0.644 4.814 4.170 -0.000 0.000 0.294 71 I C -0.090 176.130 176.117 0.172 0.000 0.987 71 I CA -0.997 60.304 61.300 0.002 0.000 1.225 71 I CB 1.671 39.685 38.000 0.023 0.000 1.366 71 I HN 0.919 nan 8.210 nan 0.000 0.466 72 A N 6.557 129.413 122.820 0.059 0.000 2.292 72 A HA 0.723 5.043 4.320 -0.000 0.000 0.319 72 A C -0.607 176.957 177.584 -0.033 0.000 1.206 72 A CA -0.458 51.658 52.037 0.132 0.000 0.835 72 A CB 0.944 20.033 19.000 0.148 0.000 1.164 72 A HN 0.461 nan 8.150 nan 0.000 0.505 73 V N 3.300 123.153 119.914 -0.102 0.000 2.417 73 V HA 0.461 4.580 4.120 -0.000 0.000 0.291 73 V C -0.420 175.375 176.094 -0.498 0.000 1.024 73 V CA -0.447 61.674 62.300 -0.298 0.000 0.861 73 V CB 1.486 33.098 31.823 -0.351 0.000 0.985 73 V HN 0.631 nan 8.190 nan 0.000 0.436 74 V N 4.344 124.037 119.914 -0.369 0.000 2.444 74 V HA 0.476 4.595 4.120 -0.000 0.000 0.294 74 V C -0.170 175.762 176.094 -0.270 0.000 1.022 74 V CA -0.597 61.518 62.300 -0.308 0.000 0.850 74 V CB 1.755 33.491 31.823 -0.144 0.000 0.992 74 V HN 0.965 nan 8.190 nan 0.000 0.426 75 E N 3.506 123.530 120.200 -0.294 0.000 2.166 75 E HA 0.661 5.011 4.350 -0.000 0.000 0.275 75 E C 0.028 176.611 176.600 -0.029 0.000 0.941 75 E CA 0.224 56.557 56.400 -0.113 0.000 0.784 75 E CB 1.791 31.465 29.700 -0.043 0.000 1.115 75 E HN 1.154 nan 8.360 nan 0.000 0.399 76 G N 1.969 110.773 108.800 0.007 0.000 2.675 76 G HA2 0.043 4.002 3.960 -0.000 0.000 0.686 76 G HA3 0.043 4.002 3.960 -0.000 0.000 0.686 76 G C 0.008 174.923 174.900 0.025 0.000 1.215 76 G CA -0.640 44.483 45.100 0.038 0.000 0.777 76 G HN 0.764 nan 8.290 nan 0.000 0.638 77 G N -0.888 107.934 108.800 0.037 0.000 2.537 77 G HA2 0.613 4.573 3.960 -0.000 0.000 0.273 77 G HA3 0.613 4.573 3.960 -0.000 0.000 0.273 77 G C 0.236 175.161 174.900 0.043 0.000 1.189 77 G CA -0.749 44.373 45.100 0.038 0.000 0.881 77 G HN 0.955 nan 8.290 nan 0.000 0.535 78 I N 2.313 122.911 120.570 0.046 0.000 2.307 78 I HA 0.222 4.391 4.170 -0.000 0.000 0.289 78 I C -2.041 174.113 176.117 0.062 0.000 1.021 78 I CA -1.988 59.345 61.300 0.056 0.000 1.224 78 I CB 2.151 40.184 38.000 0.056 0.000 1.376 78 I HN 0.201 nan 8.210 nan 0.000 0.470 79 P HA 0.119 nan 4.420 nan 0.000 0.276 79 P C 0.546 177.909 177.300 0.105 0.000 1.243 79 P CA -0.196 62.958 63.100 0.089 0.000 0.768 79 P CB 0.859 32.638 31.700 0.131 0.000 0.856 80 T N -0.725 113.886 114.554 0.094 0.000 2.985 80 T HA 0.375 4.725 4.350 -0.000 0.000 0.254 80 T C 0.849 175.607 174.700 0.098 0.000 1.021 80 T CA -0.081 62.070 62.100 0.084 0.000 0.957 80 T CB -0.098 68.805 68.868 0.059 0.000 1.047 80 T HN 0.359 nan 8.240 nan 0.000 0.511 81 A N 1.199 124.104 122.820 0.142 0.000 2.448 81 A HA 0.637 4.957 4.320 -0.000 0.000 0.239 81 A C 1.479 179.160 177.584 0.163 0.000 1.080 81 A CA 0.110 52.245 52.037 0.165 0.000 0.779 81 A CB -1.006 18.128 19.000 0.222 0.000 1.026 81 A HN 1.745 nan 8.150 nan 0.000 0.499 82 A N 1.070 123.947 122.820 0.096 0.000 2.704 82 A HA -0.181 4.139 4.320 -0.000 0.000 0.299 82 A C 0.844 178.416 177.584 -0.020 0.000 1.507 82 A CA 1.566 53.608 52.037 0.009 0.000 0.776 82 A CB -2.353 16.598 19.000 -0.082 0.000 1.027 82 A HN 2.422 nan 8.150 nan 0.000 0.475 83 N N -2.906 115.801 118.700 0.011 0.000 2.747 83 N HA -0.096 4.644 4.740 -0.000 0.000 0.249 83 N C 1.478 176.997 175.510 0.014 0.000 1.107 83 N CA 2.804 55.859 53.050 0.009 0.000 0.707 83 N CB -1.335 37.149 38.487 -0.005 0.000 1.054 83 N HN 2.469 nan 8.380 nan 0.000 0.555 84 G N -1.482 107.340 108.800 0.037 0.000 2.157 84 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.248 84 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.248 84 G C 0.959 175.876 174.900 0.029 0.000 0.979 84 G CA 0.293 45.427 45.100 0.057 0.000 0.650 84 G HN 0.418 nan 8.290 nan 0.000 0.529 85 I N -0.002 120.531 120.570 -0.062 0.000 2.530 85 I HA -0.007 4.163 4.170 -0.000 0.000 0.257 85 I C 2.199 178.221 176.117 -0.157 0.000 1.179 85 I CA 1.095 62.302 61.300 -0.154 0.000 1.440 85 I CB -0.364 37.475 38.000 -0.267 0.000 1.087 85 I HN 0.402 nan 8.210 nan 0.000 0.440 86 Y N -0.131 120.176 120.300 0.011 0.000 2.561 86 Y HA 0.282 4.832 4.550 -0.000 0.000 0.291 86 Y C 1.472 177.381 175.900 0.015 0.000 1.141 86 Y CA 0.311 58.417 58.100 0.009 0.000 1.303 86 Y CB -0.215 38.248 38.460 0.005 0.000 1.015 86 Y HN 0.069 nan 8.280 nan 0.000 0.547 87 G N 0.387 109.272 108.800 0.142 0.000 2.744 87 G HA2 0.582 4.541 3.960 -0.000 0.000 0.286 87 G HA3 0.582 4.541 3.960 -0.000 0.000 0.286 87 G C -1.142 173.805 174.900 0.078 0.000 1.497 87 G CA -0.830 44.333 45.100 0.106 0.000 1.070 87 G HN -0.059 nan 8.290 nan 0.000 0.539 88 K N 1.190 121.629 120.400 0.065 0.000 2.426 88 K HA 0.700 5.020 4.320 -0.000 0.000 0.251 88 K C -1.204 175.440 176.600 0.074 0.000 0.941 88 K CA -0.915 55.409 56.287 0.060 0.000 0.808 88 K CB 3.394 35.906 32.500 0.020 0.000 1.265 88 K HN 0.271 nan 8.250 nan 0.000 0.432 89 V N 1.337 121.313 119.914 0.104 0.000 2.588 89 V HA 0.445 4.565 4.120 -0.000 0.000 0.304 89 V C 0.254 176.436 176.094 0.147 0.000 1.042 89 V CA -0.529 61.843 62.300 0.120 0.000 0.877 89 V CB 1.244 33.156 31.823 0.149 0.000 0.996 89 V HN 1.035 nan 8.190 nan 0.000 0.425 90 A N 4.251 127.134 122.820 0.105 0.000 2.832 90 A HA -0.278 4.042 4.320 -0.000 0.000 0.280 90 A C 1.148 178.665 177.584 -0.111 0.000 1.464 90 A CA 1.344 53.436 52.037 0.091 0.000 0.804 90 A CB -2.243 16.894 19.000 0.230 0.000 1.020 90 A HN 1.630 nan 8.150 nan 0.000 0.563 91 N N -1.866 116.757 118.700 -0.127 0.000 2.741 91 N HA -0.226 4.514 4.740 -0.000 0.000 0.251 91 N C -0.203 175.064 175.510 -0.406 0.000 1.112 91 N CA 1.188 54.102 53.050 -0.225 0.000 0.750 91 N CB -0.864 37.489 38.487 -0.224 0.000 1.119 91 N HN 0.904 nan 8.380 nan 0.000 0.561 92 H N 0.244 119.323 119.070 0.014 0.000 2.492 92 H HA 0.223 4.778 4.556 -0.000 0.000 0.345 92 H C 0.480 175.819 175.328 0.019 0.000 1.136 92 H CA 0.177 56.232 56.048 0.012 0.000 1.202 92 H CB 1.572 31.340 29.762 0.009 0.000 1.524 92 H HN 0.188 nan 8.280 nan 0.000 0.506 93 T N -0.758 113.874 114.554 0.130 0.000 2.900 93 T HA 0.075 4.425 4.350 -0.000 0.000 0.307 93 T C 1.617 176.377 174.700 0.101 0.000 1.065 93 T CA -0.594 61.560 62.100 0.089 0.000 1.105 93 T CB 0.806 69.713 68.868 0.065 0.000 0.979 93 T HN 0.537 nan 8.240 nan 0.000 0.544 94 M N 1.273 120.926 119.600 0.089 0.000 2.213 94 M HA 0.016 4.495 4.480 -0.000 0.000 0.263 94 M C 2.209 178.550 176.300 0.069 0.000 1.062 94 M CA 1.184 56.533 55.300 0.083 0.000 1.105 94 M CB -0.454 32.197 32.600 0.084 0.000 1.385 94 M HN 0.629 nan 8.290 nan 0.000 0.417 95 L N 0.225 121.491 121.223 0.071 0.000 2.046 95 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 95 L C 1.956 178.864 176.870 0.062 0.000 1.077 95 L CA 2.056 56.937 54.840 0.069 0.000 0.747 95 L CB -0.447 41.656 42.059 0.074 0.000 0.896 95 L HN 0.305 nan 8.230 nan 0.000 0.432 96 D N -0.069 120.369 120.400 0.063 0.000 2.117 96 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 96 D C 2.161 178.473 176.300 0.020 0.000 0.982 96 D CA 1.379 55.410 54.000 0.050 0.000 0.828 96 D CB -0.076 40.766 40.800 0.071 0.000 0.967 96 D HN 0.395 nan 8.370 nan 0.000 0.464 97 I N -0.123 120.459 120.570 0.020 0.000 2.127 97 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 97 I C 2.463 178.571 176.117 -0.015 0.000 1.075 97 I CA 0.892 62.178 61.300 -0.023 0.000 1.334 97 I CB -0.269 37.729 38.000 -0.002 0.000 1.040 97 I HN 0.221 nan 8.210 nan 0.000 0.405 98 C N -0.155 119.152 119.300 0.011 0.000 2.435 98 C HA -0.090 4.370 4.460 -0.000 0.000 0.279 98 C C 3.150 178.143 174.990 0.005 0.000 1.321 98 C CA 0.888 59.913 59.018 0.011 0.000 1.752 98 C CB -0.911 26.840 27.740 0.019 0.000 1.959 98 C HN 0.479 nan 8.230 nan 0.000 0.500 99 S N 0.442 116.148 115.700 0.011 0.000 2.382 99 S HA -0.144 4.326 4.470 -0.000 0.000 0.228 99 S C 1.984 176.577 174.600 -0.011 0.000 1.027 99 S CA 1.272 59.471 58.200 -0.002 0.000 0.991 99 S CB -0.235 62.982 63.200 0.028 0.000 0.823 99 S HN 0.649 nan 8.310 nan 0.000 0.469 100 R N 0.039 120.533 120.500 -0.010 0.000 2.127 100 R HA 0.251 4.590 4.340 -0.000 0.000 0.217 100 R C 1.981 178.283 176.300 0.003 0.000 1.074 100 R CA 0.763 56.855 56.100 -0.015 0.000 0.991 100 R CB -0.168 30.108 30.300 -0.039 0.000 0.895 100 R HN 0.387 nan 8.270 nan 0.000 0.450 101 I N 0.513 121.089 120.570 0.010 0.000 2.494 101 I HA -0.141 4.029 4.170 -0.000 0.000 0.250 101 I C 2.035 178.242 176.117 0.150 0.000 1.112 101 I CA 0.741 62.084 61.300 0.072 0.000 1.438 101 I CB -0.008 37.999 38.000 0.013 0.000 1.111 101 I HN 0.061 nan 8.210 nan 0.000 0.431 102 L N 0.992 122.257 121.223 0.070 0.000 2.093 102 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 102 L C -0.470 176.393 176.870 -0.011 0.000 1.085 102 L CA 1.235 56.099 54.840 0.040 0.000 0.755 102 L CB -1.905 40.154 42.059 -0.002 0.000 0.904 102 L HN 0.188 nan 8.230 nan 0.000 0.435 103 P HA -0.138 nan 4.420 nan 0.000 0.228 103 P C 1.003 178.281 177.300 -0.037 0.000 1.151 103 P CA 1.208 64.283 63.100 -0.041 0.000 0.770 103 P CB -0.007 31.668 31.700 -0.041 0.000 0.786 104 K N -1.029 119.377 120.400 0.010 0.000 2.379 104 K HA 0.240 4.559 4.320 -0.000 0.000 0.194 104 K C 0.928 177.387 176.600 -0.235 0.000 1.031 104 K CA -0.189 56.106 56.287 0.014 0.000 1.037 104 K CB 0.135 32.753 32.500 0.197 0.000 0.824 104 K HN 0.064 nan 8.250 nan 0.000 0.516 105 A N 1.279 123.835 122.820 -0.440 0.000 2.407 105 A HA 0.025 4.345 4.320 -0.000 0.000 0.248 105 A C 0.943 178.219 177.584 -0.514 0.000 1.082 105 A CA -0.280 51.177 52.037 -0.967 0.000 0.785 105 A CB 0.459 19.066 19.000 -0.655 0.000 1.020 105 A HN 0.087 nan 8.150 nan 0.000 0.489 106 Q N -0.130 119.386 119.800 -0.474 0.000 2.230 106 Q HA 0.135 4.475 4.340 -0.000 0.000 0.202 106 Q C 0.512 176.415 176.000 -0.162 0.000 0.963 106 Q CA 1.431 57.118 55.803 -0.193 0.000 0.866 106 Q CB -0.248 28.453 28.738 -0.062 0.000 0.931 106 Q HN 0.919 nan 8.270 nan 0.000 0.452 107 A N -0.467 122.189 122.820 -0.274 0.000 2.589 107 A HA 0.588 4.908 4.320 -0.000 0.000 0.296 107 A C -1.334 176.079 177.584 -0.284 0.000 1.062 107 A CA -0.600 51.244 52.037 -0.323 0.000 0.686 107 A CB 1.653 20.249 19.000 -0.673 0.000 1.282 107 A HN -0.069 nan 8.150 nan 0.000 0.404 108 V N 2.124 121.907 119.914 -0.219 0.000 2.540 108 V HA 0.530 4.650 4.120 -0.000 0.000 0.302 108 V C -0.602 175.406 176.094 -0.144 0.000 1.035 108 V CA -0.238 61.968 62.300 -0.156 0.000 0.873 108 V CB 1.591 33.346 31.823 -0.112 0.000 0.992 108 V HN 0.706 nan 8.190 nan 0.000 0.428 109 I N 3.755 124.249 120.570 -0.126 0.000 2.389 109 I HA 0.624 4.794 4.170 -0.000 0.000 0.288 109 I C 0.467 176.537 176.117 -0.078 0.000 0.999 109 I CA -0.584 60.661 61.300 -0.092 0.000 1.129 109 I CB 1.816 39.769 38.000 -0.080 0.000 1.288 109 I HN 0.691 nan 8.210 nan 0.000 0.444 110 A N 6.617 129.397 122.820 -0.068 0.000 2.347 110 A HA 0.333 4.653 4.320 -0.000 0.000 0.287 110 A C -1.142 176.432 177.584 -0.017 0.000 1.199 110 A CA -0.001 51.989 52.037 -0.077 0.000 0.851 110 A CB -0.053 18.875 19.000 -0.119 0.000 1.118 110 A HN 0.600 nan 8.150 nan 0.000 0.525 111 Y N 2.502 122.709 120.300 -0.155 0.000 2.334 111 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 111 Y C 0.458 176.322 175.900 -0.060 0.000 0.960 111 Y CA 0.224 58.266 58.100 -0.096 0.000 1.164 111 Y CB 0.956 39.364 38.460 -0.087 0.000 1.155 111 Y HN 1.560 nan 8.280 nan 0.000 0.478 112 G N 3.170 111.699 108.800 -0.452 0.000 2.697 112 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 112 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 112 G C 0.426 175.202 174.900 -0.206 0.000 1.179 112 G CA -0.385 44.506 45.100 -0.348 0.000 0.765 112 G HN 0.651 nan 8.290 nan 0.000 0.649 113 T N 0.433 114.930 114.554 -0.096 0.000 2.778 113 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 113 T C 2.589 177.319 174.700 0.050 0.000 1.050 113 T CA 2.355 64.446 62.100 -0.015 0.000 1.137 113 T CB -0.339 68.697 68.868 0.280 0.000 0.860 113 T HN 0.743 nan 8.240 nan 0.000 0.468 114 C N 1.485 120.837 119.300 0.086 0.000 2.436 114 C HA 0.066 4.526 4.460 -0.000 0.000 0.277 114 C C 3.223 178.219 174.990 0.010 0.000 1.241 114 C CA 0.420 59.489 59.018 0.085 0.000 1.721 114 C CB -1.406 26.381 27.740 0.079 0.000 2.043 114 C HN 0.660 nan 8.230 nan 0.000 0.472 115 A N 0.963 123.753 122.820 -0.049 0.000 1.969 115 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 115 A C 2.260 179.762 177.584 -0.137 0.000 1.169 115 A CA 2.477 54.470 52.037 -0.074 0.000 0.635 115 A CB -1.026 17.922 19.000 -0.087 0.000 0.810 115 A HN 0.713 nan 8.150 nan 0.000 0.445 116 T N -3.888 110.488 114.554 -0.296 0.000 2.770 116 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 116 T C 1.029 175.511 174.700 -0.364 0.000 1.039 116 T CA 1.387 63.159 62.100 -0.546 0.000 1.142 116 T CB -0.325 67.832 68.868 -1.186 0.000 0.868 116 T HN 0.271 nan 8.240 nan 0.000 0.435 117 F N 0.521 120.498 119.950 0.045 0.000 2.798 117 F HA 0.630 5.156 4.527 -0.000 0.000 0.328 117 F C 1.867 177.712 175.800 0.075 0.000 1.098 117 F CA -0.757 57.278 58.000 0.059 0.000 1.172 117 F CB 0.521 39.568 39.000 0.078 0.000 1.072 117 F HN 0.474 nan 8.300 nan 0.000 0.555 118 G N -0.168 108.749 108.800 0.194 0.000 2.424 118 G HA2 0.115 4.075 3.960 -0.000 0.000 0.207 118 G HA3 0.115 4.075 3.960 -0.000 0.000 0.207 118 G C 1.012 176.000 174.900 0.146 0.000 1.061 118 G CA 0.100 45.286 45.100 0.142 0.000 0.657 118 G HN 1.108 nan 8.290 nan 0.000 0.508 119 G N -1.201 107.748 108.800 0.250 0.000 2.598 119 G HA2 0.014 3.973 3.960 -0.000 0.000 0.244 119 G HA3 0.014 3.973 3.960 -0.000 0.000 0.244 119 G C 1.270 176.241 174.900 0.117 0.000 1.302 119 G CA 1.854 47.147 45.100 0.322 0.000 0.903 119 G HN 1.741 nan 8.290 nan 0.000 0.575 120 V N 1.526 121.382 119.914 -0.097 0.000 2.407 120 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 120 V C 2.899 178.700 176.094 -0.488 0.000 1.055 120 V CA 3.181 64.977 62.300 -0.840 0.000 1.049 120 V CB -0.467 30.814 31.823 -0.903 0.000 0.662 120 V HN 0.889 nan 8.190 nan 0.000 0.455 121 Q N 0.211 119.867 119.800 -0.239 0.000 2.435 121 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 121 Q C 1.798 177.715 176.000 -0.137 0.000 0.956 121 Q CA 1.440 57.132 55.803 -0.184 0.000 0.917 121 Q CB -0.482 28.184 28.738 -0.120 0.000 0.997 121 Q HN 0.639 nan 8.270 nan 0.000 0.497 122 A N 0.888 123.655 122.820 -0.090 0.000 2.218 122 A HA 0.484 4.803 4.320 -0.000 0.000 0.209 122 A C 1.208 178.766 177.584 -0.043 0.000 1.168 122 A CA 0.339 52.353 52.037 -0.037 0.000 0.804 122 A CB -0.219 18.802 19.000 0.033 0.000 0.834 122 A HN 0.442 nan 8.150 nan 0.000 0.482 123 A N 0.590 123.348 122.820 -0.102 0.000 2.466 123 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 123 A C 0.377 177.916 177.584 -0.075 0.000 1.074 123 A CA -0.198 51.794 52.037 -0.074 0.000 0.774 123 A CB -0.017 18.890 19.000 -0.156 0.000 1.015 123 A HN 0.483 nan 8.150 nan 0.000 0.498 124 K N 1.590 121.963 120.400 -0.045 0.000 2.524 124 K HA 0.106 4.426 4.320 -0.000 0.000 0.279 124 K C -1.610 174.952 176.600 -0.063 0.000 0.993 124 K CA -0.328 55.931 56.287 -0.046 0.000 1.030 124 K CB 0.350 32.830 32.500 -0.033 0.000 0.891 124 K HN 0.549 nan 8.250 nan 0.000 0.488 125 P HA 0.011 nan 4.420 nan 0.000 0.254 125 P C -0.935 176.327 177.300 -0.063 0.000 1.494 125 P CA -0.052 63.016 63.100 -0.052 0.000 0.961 125 P CB -0.167 31.505 31.700 -0.046 0.000 1.493 126 N N 1.482 120.134 118.700 -0.080 0.000 2.667 126 N HA -0.118 4.622 4.740 -0.000 0.000 0.263 126 N C -1.398 174.044 175.510 -0.115 0.000 1.038 126 N CA -0.310 52.686 53.050 -0.090 0.000 0.749 126 N CB 0.044 38.499 38.487 -0.053 0.000 0.892 126 N HN 0.165 nan 8.380 nan 0.000 0.546 127 P HA -0.140 nan 4.420 nan 0.000 0.220 127 P C 1.131 178.222 177.300 -0.349 0.000 1.148 127 P CA 1.549 64.522 63.100 -0.213 0.000 0.803 127 P CB -0.080 31.479 31.700 -0.234 0.000 0.782 128 T N -5.272 109.058 114.554 -0.374 0.000 3.122 128 T HA 0.385 4.734 4.350 -0.000 0.000 0.250 128 T C 1.279 175.928 174.700 -0.085 0.000 1.067 128 T CA 0.250 62.089 62.100 -0.434 0.000 0.966 128 T CB -1.028 67.594 68.868 -0.409 0.000 1.002 128 T HN 0.223 nan 8.240 nan 0.000 0.542 129 G N 1.534 110.299 108.800 -0.059 0.000 2.323 129 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.292 129 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.292 129 G C 0.249 175.158 174.900 0.015 0.000 1.040 129 G CA -0.151 44.950 45.100 0.001 0.000 0.942 129 G HN 1.212 nan 8.290 nan 0.000 0.506 130 A N -0.318 122.499 122.820 -0.006 0.000 2.440 130 A HA 0.662 4.982 4.320 -0.000 0.000 0.251 130 A C 0.635 178.240 177.584 0.034 0.000 1.089 130 A CA 0.485 52.530 52.037 0.014 0.000 0.779 130 A CB 0.521 19.517 19.000 -0.008 0.000 1.022 130 A HN 0.550 nan 8.150 nan 0.000 0.492 131 K N 1.325 121.754 120.400 0.049 0.000 2.435 131 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 131 K C 0.411 177.051 176.600 0.068 0.000 0.954 131 K CA -0.514 55.811 56.287 0.063 0.000 0.820 131 K CB 2.163 34.700 32.500 0.063 0.000 1.292 131 K HN 0.832 nan 8.250 nan 0.000 0.436 132 G N 0.153 109.005 108.800 0.087 0.000 2.667 132 G HA2 0.108 4.068 3.960 -0.000 0.000 0.250 132 G HA3 0.108 4.068 3.960 -0.000 0.000 0.250 132 G C 1.018 175.945 174.900 0.046 0.000 1.212 132 G CA -0.572 44.568 45.100 0.066 0.000 0.874 132 G HN 0.313 nan 8.290 nan 0.000 0.561 133 V N 1.047 120.968 119.914 0.013 0.000 2.295 133 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 133 V C 2.641 178.747 176.094 0.020 0.000 1.049 133 V CA 1.974 64.278 62.300 0.007 0.000 1.024 133 V CB -0.464 31.344 31.823 -0.025 0.000 0.648 133 V HN 0.643 nan 8.190 nan 0.000 0.447 134 N N -0.000 118.713 118.700 0.022 0.000 2.270 134 N HA -0.139 4.601 4.740 -0.000 0.000 0.181 134 N C 1.619 177.163 175.510 0.057 0.000 1.016 134 N CA 1.429 54.498 53.050 0.031 0.000 0.870 134 N CB -0.392 38.115 38.487 0.034 0.000 0.979 134 N HN 0.560 nan 8.380 nan 0.000 0.431 135 D N 0.809 121.254 120.400 0.074 0.000 2.097 135 D HA 0.017 4.657 4.640 -0.000 0.000 0.197 135 D C 1.767 178.125 176.300 0.096 0.000 0.984 135 D CA 1.256 55.306 54.000 0.083 0.000 0.826 135 D CB -0.180 40.672 40.800 0.086 0.000 0.973 135 D HN 0.144 nan 8.370 nan 0.000 0.460 136 A N 0.035 122.910 122.820 0.092 0.000 1.940 136 A HA -0.069 4.251 4.320 -0.000 0.000 0.219 136 A C 2.128 179.828 177.584 0.194 0.000 1.176 136 A CA 1.245 53.352 52.037 0.116 0.000 0.631 136 A CB -0.488 18.566 19.000 0.089 0.000 0.814 136 A HN 0.409 nan 8.150 nan 0.000 0.446 137 L N -1.677 119.617 121.223 0.118 0.000 3.014 137 L HA 0.152 4.492 4.340 -0.000 0.000 0.263 137 L C 1.649 178.493 176.870 -0.043 0.000 1.207 137 L CA -0.211 54.635 54.840 0.011 0.000 1.017 137 L CB 0.047 42.077 42.059 -0.048 0.000 1.360 137 L HN 0.269 nan 8.230 nan 0.000 0.560 138 K N 1.105 121.569 120.400 0.106 0.000 2.052 138 K HA -0.263 4.057 4.320 -0.000 0.000 0.215 138 K C 1.939 178.572 176.600 0.055 0.000 1.053 138 K CA 2.669 59.007 56.287 0.085 0.000 0.934 138 K CB -0.207 32.369 32.500 0.126 0.000 0.717 138 K HN 0.652 nan 8.250 nan 0.000 0.450 139 H N -1.095 117.981 119.070 0.010 0.000 2.521 139 H HA 0.020 4.576 4.556 -0.000 0.000 0.286 139 H C 1.500 176.832 175.328 0.007 0.000 1.034 139 H CA 0.664 56.717 56.048 0.009 0.000 1.278 139 H CB -0.161 29.607 29.762 0.010 0.000 1.386 139 H HN 0.112 nan 8.280 nan 0.000 0.567 140 L N 0.394 121.336 121.223 -0.468 0.000 2.628 140 L HA 0.337 4.677 4.340 -0.000 0.000 0.229 140 L C 1.393 178.176 176.870 -0.145 0.000 1.137 140 L CA 0.319 54.977 54.840 -0.305 0.000 0.909 140 L CB 0.374 42.212 42.059 -0.369 0.000 1.137 140 L HN 0.720 nan 8.230 nan 0.000 0.470 141 G N 0.302 109.044 108.800 -0.097 0.000 2.162 141 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.260 141 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.260 141 G C 0.295 175.161 174.900 -0.056 0.000 0.976 141 G CA 0.086 45.154 45.100 -0.054 0.000 0.655 141 G HN 0.126 nan 8.290 nan 0.000 0.533 142 V N 1.495 121.366 119.914 -0.072 0.000 2.521 142 V HA 0.393 4.513 4.120 -0.000 0.000 0.286 142 V C 0.370 176.440 176.094 -0.040 0.000 1.034 142 V CA 0.221 62.485 62.300 -0.060 0.000 1.045 142 V CB 1.397 33.181 31.823 -0.065 0.000 0.974 142 V HN 0.236 nan 8.190 nan 0.000 0.480 143 K N 4.482 124.858 120.400 -0.041 0.000 2.592 143 K HA 0.537 4.857 4.320 -0.000 0.000 0.212 143 K C -0.231 176.342 176.600 -0.045 0.000 1.013 143 K CA -0.206 56.062 56.287 -0.031 0.000 1.034 143 K CB 1.831 34.319 32.500 -0.020 0.000 1.292 143 K HN 0.714 nan 8.250 nan 0.000 0.521 144 A N 3.480 126.272 122.820 -0.047 0.000 2.388 144 A HA 0.379 4.698 4.320 -0.000 0.000 0.257 144 A C 0.415 177.963 177.584 -0.059 0.000 1.095 144 A CA -0.452 51.546 52.037 -0.065 0.000 0.791 144 A CB 0.065 19.025 19.000 -0.067 0.000 1.029 144 A HN 0.698 nan 8.150 nan 0.000 0.489 145 I N 2.577 123.107 120.570 -0.068 0.000 2.598 145 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 145 I C -0.054 176.028 176.117 -0.059 0.000 1.140 145 I CA 0.054 61.325 61.300 -0.049 0.000 1.420 145 I CB 0.235 38.212 38.000 -0.039 0.000 1.387 145 I HN 0.524 nan 8.210 nan 0.000 0.553 146 N N 8.014 126.663 118.700 -0.084 0.000 2.426 146 N HA 0.422 5.162 4.740 -0.000 0.000 0.257 146 N C -0.602 174.793 175.510 -0.192 0.000 1.002 146 N CA -0.227 52.717 53.050 -0.176 0.000 0.942 146 N CB 1.425 39.767 38.487 -0.242 0.000 1.112 146 N HN 0.420 nan 8.380 nan 0.000 0.499 147 I N 1.955 122.463 120.570 -0.104 0.000 2.347 147 I HA 0.353 4.523 4.170 -0.000 0.000 0.283 147 I C 0.463 176.523 176.117 -0.096 0.000 1.058 147 I CA -0.631 60.686 61.300 0.029 0.000 1.202 147 I CB 0.911 39.105 38.000 0.323 0.000 1.386 147 I HN 0.340 nan 8.210 nan 0.000 0.475 148 A N 4.749 127.412 122.820 -0.262 0.000 2.264 148 A HA 0.959 5.279 4.320 -0.000 0.000 0.304 148 A C 0.394 178.025 177.584 0.078 0.000 1.100 148 A CA 0.063 51.980 52.037 -0.200 0.000 0.839 148 A CB 0.946 19.805 19.000 -0.236 0.000 1.121 148 A HN 0.912 nan 8.150 nan 0.000 0.496 149 G N -2.274 106.534 108.800 0.013 0.000 2.334 149 G HA2 0.304 4.264 3.960 -0.000 0.000 0.566 149 G HA3 0.304 4.264 3.960 -0.000 0.000 0.566 149 G C -0.847 174.035 174.900 -0.029 0.000 1.413 149 G CA -0.087 45.023 45.100 0.016 0.000 0.993 149 G HN 1.872 nan 8.290 nan 0.000 0.642 150 C N 3.438 122.717 119.300 -0.035 0.000 3.335 150 C HA 0.693 5.153 4.460 -0.000 0.000 0.217 150 C C -1.438 173.559 174.990 0.011 0.000 1.330 150 C CA -0.923 58.126 59.018 0.051 0.000 1.470 150 C CB -0.978 26.886 27.740 0.206 0.000 1.806 150 C HN 0.792 nan 8.230 nan 0.000 0.468 151 P HA 0.575 nan 4.420 nan 0.000 0.280 151 P C -2.922 174.378 177.300 0.001 0.000 1.272 151 P CA -1.471 61.609 63.100 -0.033 0.000 0.819 151 P CB 0.455 32.161 31.700 0.010 0.000 1.122 152 P HA 0.081 nan 4.420 nan 0.000 0.273 152 P C 0.062 177.528 177.300 0.277 0.000 1.250 152 P CA -0.232 62.917 63.100 0.083 0.000 0.793 152 P CB 0.236 31.911 31.700 -0.043 0.000 1.011 153 N N 1.934 120.790 118.700 0.259 0.000 2.475 153 N HA 0.025 4.765 4.740 -0.000 0.000 0.267 153 N C -1.425 174.192 175.510 0.178 0.000 1.169 153 N CA -1.444 51.691 53.050 0.142 0.000 0.947 153 N CB 0.345 38.695 38.487 -0.229 0.000 1.061 153 N HN 0.225 nan 8.380 nan 0.000 0.466 154 P HA -0.142 nan 4.420 nan 0.000 0.223 154 P C 1.196 178.527 177.300 0.052 0.000 1.151 154 P CA 0.871 64.082 63.100 0.185 0.000 0.787 154 P CB -0.029 31.772 31.700 0.167 0.000 0.788 155 Y N 2.145 122.367 120.300 -0.130 0.000 2.193 155 Y HA -0.230 4.320 4.550 -0.000 0.000 0.285 155 Y C 1.880 177.534 175.900 -0.410 0.000 1.166 155 Y CA 1.807 59.774 58.100 -0.222 0.000 1.181 155 Y CB -0.728 37.576 38.460 -0.260 0.000 0.976 155 Y HN -0.098 nan 8.280 nan 0.000 0.520 156 N N 0.098 118.585 118.700 -0.355 0.000 2.300 156 N HA -0.119 4.621 4.740 -0.000 0.000 0.179 156 N C 1.718 177.043 175.510 -0.308 0.000 1.016 156 N CA 1.150 53.711 53.050 -0.815 0.000 0.876 156 N CB -0.530 37.656 38.487 -0.502 0.000 0.979 156 N HN 0.402 nan 8.380 nan 0.000 0.432 157 L N 0.714 121.885 121.223 -0.086 0.000 2.044 157 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 157 L C 1.919 178.728 176.870 -0.102 0.000 1.075 157 L CA 1.243 56.025 54.840 -0.095 0.000 0.747 157 L CB -0.598 41.248 42.059 -0.354 0.000 0.903 157 L HN -0.128 nan 8.230 nan 0.000 0.435 158 V N 0.151 119.983 119.914 -0.138 0.000 2.343 158 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 158 V C 2.612 178.658 176.094 -0.080 0.000 1.051 158 V CA 1.707 63.945 62.300 -0.103 0.000 1.036 158 V CB -1.544 30.207 31.823 -0.119 0.000 0.654 158 V HN 0.631 nan 8.190 nan 0.000 0.451 159 G N -0.590 108.108 108.800 -0.170 0.000 2.442 159 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.219 159 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.219 159 G C 1.698 176.741 174.900 0.239 0.000 1.141 159 G CA 1.590 46.701 45.100 0.019 0.000 0.763 159 G HN 0.472 nan 8.290 nan 0.000 0.554 160 T N 1.111 115.815 114.554 0.250 0.000 2.777 160 T HA 0.011 4.360 4.350 -0.000 0.000 0.266 160 T C 2.401 177.238 174.700 0.228 0.000 1.040 160 T CA 0.794 63.053 62.100 0.265 0.000 1.141 160 T CB -0.123 68.881 68.868 0.228 0.000 0.868 160 T HN 0.234 nan 8.240 nan 0.000 0.444 161 I N 0.797 121.454 120.570 0.145 0.000 2.226 161 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 161 I C 2.445 178.678 176.117 0.192 0.000 1.100 161 I CA 0.942 62.338 61.300 0.160 0.000 1.374 161 I CB -0.372 37.676 38.000 0.081 0.000 1.057 161 I HN 0.083 nan 8.210 nan 0.000 0.413 162 V N 0.070 120.066 119.914 0.136 0.000 2.343 162 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 162 V C 2.265 178.435 176.094 0.126 0.000 1.051 162 V CA 1.910 64.269 62.300 0.099 0.000 1.036 162 V CB -0.757 31.098 31.823 0.053 0.000 0.654 162 V HN 0.410 nan 8.190 nan 0.000 0.451 163 Y N -0.112 120.232 120.300 0.073 0.000 2.128 163 Y HA -0.337 4.213 4.550 -0.000 0.000 0.284 163 Y C 2.459 178.400 175.900 0.068 0.000 1.154 163 Y CA 2.179 60.316 58.100 0.062 0.000 1.149 163 Y CB -0.522 37.984 38.460 0.075 0.000 0.976 163 Y HN 0.378 nan 8.280 nan 0.000 0.505 164 Y N 0.191 120.631 120.300 0.233 0.000 2.181 164 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 164 Y C 2.008 177.929 175.900 0.036 0.000 1.146 164 Y CA 1.937 60.125 58.100 0.147 0.000 1.164 164 Y CB -0.609 37.923 38.460 0.119 0.000 0.982 164 Y HN 0.151 nan 8.280 nan 0.000 0.515 165 L N 0.420 121.614 121.223 -0.049 0.000 2.141 165 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 165 L C 2.631 179.381 176.870 -0.200 0.000 1.094 165 L CA 1.762 56.504 54.840 -0.163 0.000 0.763 165 L CB -0.576 41.474 42.059 -0.014 0.000 0.908 165 L HN 0.190 nan 8.230 nan 0.000 0.437 166 K N 0.375 120.670 120.400 -0.176 0.000 2.007 166 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 166 K C 1.509 177.955 176.600 -0.258 0.000 1.047 166 K CA 1.389 57.555 56.287 -0.201 0.000 0.937 166 K CB 0.078 32.449 32.500 -0.214 0.000 0.718 166 K HN 0.322 nan 8.250 nan 0.000 0.438 167 N N 0.567 119.057 118.700 -0.349 0.000 2.299 167 N HA -0.011 4.729 4.740 -0.000 0.000 0.187 167 N C -0.354 175.012 175.510 -0.240 0.000 1.099 167 N CA 0.251 53.105 53.050 -0.326 0.000 0.867 167 N CB 0.610 38.772 38.487 -0.542 0.000 0.974 167 N HN 0.063 nan 8.380 nan 0.000 0.477 168 K N -0.300 119.889 120.400 -0.351 0.000 3.160 168 K HA -0.155 4.165 4.320 -0.000 0.000 0.280 168 K C -0.816 175.676 176.600 -0.181 0.000 1.154 168 K CA 0.735 56.781 56.287 -0.402 0.000 0.822 168 K CB -1.571 30.792 32.500 -0.227 0.000 1.239 168 K HN 0.443 nan 8.250 nan 0.000 0.489 169 A N -1.516 121.295 122.820 -0.015 0.000 2.586 169 A HA 0.808 5.127 4.320 -0.000 0.000 0.291 169 A C -0.905 176.944 177.584 0.443 0.000 1.062 169 A CA -0.459 51.725 52.037 0.245 0.000 0.666 169 A CB 0.826 19.915 19.000 0.147 0.000 1.281 169 A HN 0.551 nan 8.150 nan 0.000 0.421 170 A N 1.706 124.720 122.820 0.324 0.000 2.386 170 A HA 0.676 4.996 4.320 -0.000 0.000 0.248 170 A C -1.871 175.797 177.584 0.139 0.000 1.082 170 A CA -0.817 51.352 52.037 0.218 0.000 0.789 170 A CB -0.567 18.482 19.000 0.082 0.000 1.025 170 A HN 0.644 nan 8.150 nan 0.000 0.490 171 P HA 0.117 nan 4.420 nan 0.000 0.275 171 P C -0.264 176.902 177.300 -0.223 0.000 1.266 171 P CA -0.588 62.149 63.100 -0.606 0.000 0.793 171 P CB 0.332 31.370 31.700 -1.104 0.000 1.074 172 E N 0.010 120.094 120.200 -0.193 0.000 2.558 172 E HA 0.055 4.404 4.350 -0.000 0.000 0.255 172 E C -0.915 175.635 176.600 -0.082 0.000 0.968 172 E CA -0.116 56.228 56.400 -0.093 0.000 0.939 172 E CB 0.027 29.682 29.700 -0.074 0.000 0.921 172 E HN 0.138 nan 8.360 nan 0.000 0.477 173 L N 4.589 125.790 121.223 -0.037 0.000 2.334 173 L HA 0.270 4.610 4.340 -0.000 0.000 0.273 173 L C 0.151 177.022 176.870 0.002 0.000 1.013 173 L CA -0.635 54.197 54.840 -0.014 0.000 0.816 173 L CB 1.361 43.415 42.059 -0.008 0.000 1.278 173 L HN 0.701 nan 8.230 nan 0.000 0.431 174 D N -0.313 120.097 120.400 0.017 0.000 2.440 174 D HA 0.082 4.722 4.640 -0.000 0.000 0.269 174 D C 0.966 177.276 176.300 0.016 0.000 1.249 174 D CA 0.101 54.114 54.000 0.022 0.000 1.055 174 D CB 0.286 41.111 40.800 0.041 0.000 1.104 174 D HN 0.438 nan 8.370 nan 0.000 0.561 175 S N -1.404 114.305 115.700 0.014 0.000 2.555 175 S HA -0.059 4.410 4.470 -0.000 0.000 0.230 175 S C 1.302 175.911 174.600 0.014 0.000 0.978 175 S CA -0.053 58.153 58.200 0.010 0.000 0.934 175 S CB -0.280 62.921 63.200 0.002 0.000 0.766 175 S HN 0.351 nan 8.310 nan 0.000 0.533 176 L N 1.634 122.872 121.223 0.025 0.000 2.741 176 L HA 0.444 4.784 4.340 -0.000 0.000 0.237 176 L C 0.538 177.469 176.870 0.103 0.000 1.178 176 L CA 0.008 54.892 54.840 0.074 0.000 0.973 176 L CB -1.543 40.560 42.059 0.075 0.000 1.255 176 L HN 0.281 nan 8.230 nan 0.000 0.498 177 N N 0.321 119.046 118.700 0.041 0.000 2.776 177 N HA -0.226 4.513 4.740 -0.000 0.000 0.250 177 N C 0.036 175.533 175.510 -0.022 0.000 1.112 177 N CA 0.634 53.693 53.050 0.015 0.000 0.733 177 N CB -0.579 37.919 38.487 0.018 0.000 1.097 177 N HN 0.341 nan 8.380 nan 0.000 0.558 178 R N 0.153 120.626 120.500 -0.046 0.000 2.368 178 R HA 0.433 4.773 4.340 -0.000 0.000 0.302 178 R C -2.419 173.915 176.300 0.056 0.000 1.002 178 R CA -1.705 54.319 56.100 -0.127 0.000 0.929 178 R CB 0.797 30.821 30.300 -0.459 0.000 1.073 178 R HN 0.018 nan 8.270 nan 0.000 0.464 179 P HA -0.052 nan 4.420 nan 0.000 0.263 179 P C 0.700 178.083 177.300 0.139 0.000 1.195 179 P CA 0.282 63.449 63.100 0.112 0.000 0.762 179 P CB 0.772 32.540 31.700 0.113 0.000 0.799 180 T N 0.353 114.905 114.554 -0.004 0.000 3.007 180 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 180 T C 1.414 176.050 174.700 -0.106 0.000 1.107 180 T CA 0.995 63.094 62.100 -0.000 0.000 1.118 180 T CB -0.890 67.961 68.868 -0.028 0.000 0.889 180 T HN 0.439 nan 8.240 nan 0.000 0.506 181 M N -1.269 118.142 119.600 -0.315 0.000 2.460 181 M HA 0.241 4.721 4.480 -0.000 0.000 0.263 181 M C 0.940 176.926 176.300 -0.523 0.000 1.071 181 M CA 1.340 56.347 55.300 -0.488 0.000 1.096 181 M CB -0.626 31.549 32.600 -0.708 0.000 1.408 181 M HN 0.183 nan 8.290 nan 0.000 0.463 182 F N -1.151 118.771 119.950 -0.046 0.000 2.667 182 F HA 0.342 4.869 4.527 -0.000 0.000 0.288 182 F C 0.841 176.360 175.800 -0.468 0.000 1.086 182 F CA -0.319 57.518 58.000 -0.272 0.000 1.297 182 F CB 0.057 38.804 39.000 -0.420 0.000 1.059 182 F HN -0.050 nan 8.300 nan 0.000 0.624 183 F N -0.301 119.730 119.950 0.135 0.000 2.668 183 F HA 0.402 4.929 4.527 -0.000 0.000 0.301 183 F C 1.938 177.759 175.800 0.035 0.000 1.106 183 F CA -0.224 57.830 58.000 0.089 0.000 1.289 183 F CB -0.054 39.009 39.000 0.105 0.000 1.006 183 F HN -0.032 nan 8.300 nan 0.000 0.535 184 G N -0.537 108.325 108.800 0.102 0.000 2.813 184 G HA2 0.049 4.009 3.960 -0.000 0.000 0.209 184 G HA3 0.049 4.009 3.960 -0.000 0.000 0.209 184 G C 0.518 175.438 174.900 0.033 0.000 1.150 184 G CA 0.197 45.331 45.100 0.057 0.000 0.785 184 G HN 0.269 nan 8.290 nan 0.000 0.535 185 Q N 0.199 120.010 119.800 0.018 0.000 2.377 185 Q HA 0.416 4.756 4.340 -0.000 0.000 0.271 185 Q C -0.321 175.687 176.000 0.012 0.000 1.077 185 Q CA -0.714 55.088 55.803 -0.002 0.000 0.820 185 Q CB 1.970 30.683 28.738 -0.041 0.000 1.347 185 Q HN 0.195 nan 8.270 nan 0.000 0.444 186 T N -2.222 112.345 114.554 0.022 0.000 2.900 186 T HA 0.051 4.401 4.350 -0.000 0.000 0.307 186 T C 1.267 175.975 174.700 0.013 0.000 1.065 186 T CA -0.244 61.882 62.100 0.042 0.000 1.105 186 T CB 0.859 69.771 68.868 0.074 0.000 0.979 186 T HN 0.537 nan 8.240 nan 0.000 0.544 187 V N 0.882 120.817 119.914 0.034 0.000 2.515 187 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 187 V C 2.255 178.375 176.094 0.044 0.000 1.058 187 V CA 2.306 64.597 62.300 -0.016 0.000 1.064 187 V CB -1.520 30.302 31.823 -0.003 0.000 0.675 187 V HN 1.099 nan 8.190 nan 0.000 0.461 188 H N 2.133 121.200 119.070 -0.005 0.000 2.353 188 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 188 H C 2.232 177.515 175.328 -0.074 0.000 1.090 188 H CA 2.376 58.404 56.048 -0.035 0.000 1.327 188 H CB -0.319 29.379 29.762 -0.106 0.000 1.383 188 H HN 0.790 nan 8.280 nan 0.000 0.508 189 E N -0.123 119.992 120.200 -0.140 0.000 2.338 189 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 189 E C 1.492 177.986 176.600 -0.178 0.000 1.007 189 E CA 1.080 57.352 56.400 -0.212 0.000 0.849 189 E CB -0.102 29.543 29.700 -0.093 0.000 0.774 189 E HN 0.660 nan 8.360 nan 0.000 0.506 190 Q N 0.173 119.884 119.800 -0.149 0.000 2.319 190 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 190 Q C 0.213 176.141 176.000 -0.119 0.000 0.896 190 Q CA -0.207 55.505 55.803 -0.152 0.000 0.942 190 Q CB 0.762 29.375 28.738 -0.209 0.000 1.083 190 Q HN 0.243 nan 8.270 nan 0.000 0.510 191 C N 1.925 121.187 119.300 -0.063 0.000 2.527 191 C HA 0.244 4.703 4.460 -0.000 0.000 0.396 191 C C -1.183 173.874 174.990 0.111 0.000 1.289 191 C CA -1.863 57.234 59.018 0.133 0.000 2.047 191 C CB 0.587 28.468 27.740 0.235 0.000 2.568 191 C HN 0.304 nan 8.230 nan 0.000 0.573 192 P HA -0.037 nan 4.420 nan 0.000 0.226 192 P C 0.920 178.288 177.300 0.113 0.000 1.153 192 P CA 1.216 64.393 63.100 0.128 0.000 0.777 192 P CB -0.119 31.682 31.700 0.169 0.000 0.794 193 R N -1.080 119.520 120.500 0.167 0.000 2.310 193 R HA 0.138 4.478 4.340 -0.000 0.000 0.202 193 R C 1.807 178.191 176.300 0.140 0.000 0.933 193 R CA -0.216 56.007 56.100 0.204 0.000 1.054 193 R CB -0.638 29.825 30.300 0.271 0.000 0.985 193 R HN 0.143 nan 8.270 nan 0.000 0.489 194 L N 2.351 123.595 121.223 0.035 0.000 2.043 194 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 194 L C -1.028 175.850 176.870 0.015 0.000 1.075 194 L CA 2.002 56.823 54.840 -0.031 0.000 0.752 194 L CB -0.747 41.193 42.059 -0.199 0.000 0.891 194 L HN 0.007 nan 8.230 nan 0.000 0.432 195 P HA -0.161 nan 4.420 nan 0.000 0.218 195 P C 1.250 178.412 177.300 -0.229 0.000 1.148 195 P CA 1.558 64.556 63.100 -0.170 0.000 0.822 195 P CB -0.238 31.301 31.700 -0.268 0.000 0.784 196 H N -2.130 116.855 119.070 -0.143 0.000 2.363 196 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 196 H C 1.950 177.084 175.328 -0.324 0.000 1.074 196 H CA 1.031 56.876 56.048 -0.340 0.000 1.354 196 H CB -1.095 28.434 29.762 -0.388 0.000 1.397 196 H HN 0.128 nan 8.280 nan 0.000 0.516 197 F N 2.479 122.368 119.950 -0.101 0.000 2.065 197 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 197 F C 1.893 177.627 175.800 -0.109 0.000 1.112 197 F CA 1.755 59.724 58.000 -0.051 0.000 1.212 197 F CB -0.155 38.976 39.000 0.218 0.000 0.975 197 F HN -0.018 nan 8.300 nan 0.000 0.476 198 D N 0.390 120.866 120.400 0.126 0.000 2.149 198 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 198 D C 2.049 178.252 176.300 -0.162 0.000 0.990 198 D CA 1.531 55.532 54.000 0.002 0.000 0.839 198 D CB -0.537 40.281 40.800 0.029 0.000 0.948 198 D HN 0.393 nan 8.370 nan 0.000 0.460 199 A N -0.527 122.152 122.820 -0.235 0.000 2.251 199 A HA 0.432 4.752 4.320 -0.000 0.000 0.209 199 A C 1.642 179.007 177.584 -0.365 0.000 1.187 199 A CA 0.823 52.699 52.037 -0.269 0.000 0.823 199 A CB -0.309 18.521 19.000 -0.284 0.000 0.846 199 A HN 0.218 nan 8.150 nan 0.000 0.486 200 G N -0.080 108.404 108.800 -0.526 0.000 2.249 200 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 200 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 200 G C -0.207 174.155 174.900 -0.896 0.000 1.036 200 G CA 0.424 45.114 45.100 -0.683 0.000 0.824 200 G HN 0.661 nan 8.290 nan 0.000 0.504 201 E N -0.155 119.433 120.200 -1.020 0.000 1.986 201 E HA 0.477 4.827 4.350 -0.000 0.000 0.264 201 E C -0.425 175.813 176.600 -0.604 0.000 1.023 201 E CA -0.426 55.402 56.400 -0.953 0.000 0.834 201 E CB 0.296 29.042 29.700 -1.591 0.000 1.111 201 E HN 0.298 nan 8.360 nan 0.000 0.417 202 F N 1.069 121.181 119.950 0.271 0.000 2.469 202 F HA 0.437 4.963 4.527 -0.000 0.000 0.332 202 F C 0.651 176.636 175.800 0.307 0.000 1.103 202 F CA -1.271 56.889 58.000 0.268 0.000 0.979 202 F CB 1.235 40.335 39.000 0.167 0.000 1.137 202 F HN 0.264 nan 8.300 nan 0.000 0.463 203 A N 4.590 127.628 122.820 0.363 0.000 2.488 203 A HA 0.353 4.673 4.320 -0.000 0.000 0.249 203 A C -1.664 175.941 177.584 0.035 0.000 1.083 203 A CA -0.936 51.166 52.037 0.108 0.000 0.768 203 A CB -0.148 18.847 19.000 -0.008 0.000 1.017 203 A HN 0.591 nan 8.150 nan 0.000 0.496 204 P HA 0.046 nan 4.420 nan 0.000 0.245 204 P C 0.071 177.295 177.300 -0.128 0.000 1.203 204 P CA 0.961 64.036 63.100 -0.042 0.000 0.792 204 P CB 0.198 31.885 31.700 -0.022 0.000 0.997 205 S N -2.386 113.198 115.700 -0.193 0.000 2.587 205 S HA 0.361 4.831 4.470 -0.000 0.000 0.269 205 S C 0.091 174.522 174.600 -0.282 0.000 1.154 205 S CA -0.632 57.425 58.200 -0.237 0.000 0.824 205 S CB -0.144 62.997 63.200 -0.098 0.000 1.118 205 S HN -0.234 nan 8.310 nan 0.000 0.462 206 F N 1.903 121.831 119.950 -0.037 0.000 2.325 206 F HA 0.085 4.612 4.527 -0.000 0.000 0.299 206 F C 2.627 178.403 175.800 -0.040 0.000 1.090 206 F CA 1.271 59.250 58.000 -0.035 0.000 1.392 206 F CB -0.050 38.926 39.000 -0.040 0.000 1.053 206 F HN 0.829 nan 8.300 nan 0.000 0.521 207 E N 0.937 121.199 120.200 0.102 0.000 2.481 207 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 207 E C 0.714 177.305 176.600 -0.016 0.000 1.047 207 E CA 0.526 56.949 56.400 0.039 0.000 0.867 207 E CB -0.776 28.938 29.700 0.024 0.000 0.858 207 E HN 0.340 nan 8.360 nan 0.000 0.513 208 S N 0.967 116.636 115.700 -0.052 0.000 2.584 208 S HA 0.058 4.528 4.470 -0.000 0.000 0.270 208 S C 0.952 175.469 174.600 -0.137 0.000 1.346 208 S CA -0.555 57.583 58.200 -0.105 0.000 1.018 208 S CB 1.338 64.453 63.200 -0.141 0.000 0.899 208 S HN -0.027 nan 8.310 nan 0.000 0.542 209 E N 1.605 121.698 120.200 -0.178 0.000 2.153 209 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 209 E C 1.801 178.182 176.600 -0.364 0.000 0.988 209 E CA 1.378 57.647 56.400 -0.219 0.000 0.811 209 E CB -0.466 29.110 29.700 -0.207 0.000 0.746 209 E HN 0.819 nan 8.360 nan 0.000 0.466 210 E N 1.096 120.989 120.200 -0.512 0.000 2.077 210 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 210 E C 1.978 178.323 176.600 -0.425 0.000 0.989 210 E CA 1.342 57.231 56.400 -0.851 0.000 0.800 210 E CB -0.318 28.902 29.700 -0.801 0.000 0.746 210 E HN 0.277 nan 8.360 nan 0.000 0.452 211 A N 0.958 123.654 122.820 -0.207 0.000 1.902 211 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 211 A C 2.143 179.701 177.584 -0.043 0.000 1.181 211 A CA 1.694 53.692 52.037 -0.065 0.000 0.623 211 A CB -0.485 18.505 19.000 -0.017 0.000 0.818 211 A HN 0.139 nan 8.150 nan 0.000 0.443 212 R N 0.122 120.575 120.500 -0.079 0.000 2.091 212 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 212 R C 1.511 177.788 176.300 -0.038 0.000 1.136 212 R CA 1.854 57.925 56.100 -0.047 0.000 0.959 212 R CB -0.214 30.048 30.300 -0.062 0.000 0.856 212 R HN 0.465 nan 8.270 nan 0.000 0.437 213 K N -0.904 119.438 120.400 -0.097 0.000 2.487 213 K HA 0.069 4.389 4.320 -0.000 0.000 0.192 213 K C 0.582 177.255 176.600 0.122 0.000 1.027 213 K CA 0.575 56.855 56.287 -0.013 0.000 1.054 213 K CB 0.521 32.959 32.500 -0.102 0.000 0.824 213 K HN 0.520 nan 8.250 nan 0.000 0.510 214 G N 1.153 110.009 108.800 0.093 0.000 2.137 214 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.237 214 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.237 214 G C -0.362 174.645 174.900 0.179 0.000 1.002 214 G CA -0.435 44.759 45.100 0.156 0.000 0.702 214 G HN 0.130 nan 8.290 nan 0.000 0.515 215 W N -0.568 120.555 121.300 -0.295 0.000 2.034 215 W HA 0.572 5.232 4.660 -0.000 0.000 0.357 215 W C 1.537 178.008 176.519 -0.080 0.000 1.326 215 W CA -0.983 56.090 57.345 -0.454 0.000 1.318 215 W CB -0.168 29.070 29.460 -0.371 0.000 1.193 215 W HN 0.472 nan 8.180 nan 0.000 0.620 216 C N 3.107 122.541 119.300 0.223 0.000 2.657 216 C HA 0.147 4.606 4.460 -0.000 0.000 0.420 216 C C 1.407 176.645 174.990 0.412 0.000 1.323 216 C CA -0.326 58.910 59.018 0.363 0.000 1.894 216 C CB -0.979 27.037 27.740 0.460 0.000 2.681 216 C HN 0.562 nan 8.230 nan 0.000 0.613 217 L N 5.119 126.548 121.223 0.344 0.000 2.653 217 L HA 0.099 4.439 4.340 -0.000 0.000 0.231 217 L C 1.420 178.426 176.870 0.226 0.000 1.153 217 L CA 0.093 55.064 54.840 0.220 0.000 0.933 217 L CB -0.781 41.367 42.059 0.148 0.000 1.175 217 L HN 0.907 nan 8.230 nan 0.000 0.473 218 Y N 1.502 121.954 120.300 0.253 0.000 2.181 218 Y HA -0.304 4.246 4.550 -0.000 0.000 0.288 218 Y C 2.506 178.373 175.900 -0.056 0.000 1.146 218 Y CA 2.042 60.214 58.100 0.121 0.000 1.164 218 Y CB 0.230 38.807 38.460 0.195 0.000 0.982 218 Y HN 0.281 nan 8.280 nan 0.000 0.515 219 E N -0.561 119.612 120.200 -0.044 0.000 2.338 219 E HA -0.141 4.209 4.350 -0.000 0.000 0.197 219 E C 1.066 177.585 176.600 -0.135 0.000 1.007 219 E CA 0.533 56.838 56.400 -0.158 0.000 0.849 219 E CB -0.075 29.566 29.700 -0.098 0.000 0.774 219 E HN 0.369 nan 8.360 nan 0.000 0.506 220 L N -0.391 120.767 121.223 -0.108 0.000 2.653 220 L HA 0.296 4.636 4.340 -0.000 0.000 0.231 220 L C 1.245 178.122 176.870 0.012 0.000 1.153 220 L CA 1.087 55.872 54.840 -0.093 0.000 0.933 220 L CB 0.508 42.370 42.059 -0.328 0.000 1.175 220 L HN 0.304 nan 8.230 nan 0.000 0.473 221 G N -1.949 106.777 108.800 -0.123 0.000 2.184 221 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.206 221 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.206 221 G C 0.532 175.342 174.900 -0.150 0.000 0.995 221 G CA -0.085 44.928 45.100 -0.144 0.000 0.651 221 G HN 0.292 nan 8.290 nan 0.000 0.511 222 C N 2.047 121.286 119.300 -0.102 0.000 2.590 222 C HA 0.475 4.934 4.460 -0.000 0.000 0.411 222 C C 1.565 176.562 174.990 0.011 0.000 1.420 222 C CA 0.398 59.422 59.018 0.009 0.000 1.643 222 C CB 0.133 27.953 27.740 0.133 0.000 2.528 222 C HN 0.347 nan 8.230 nan 0.000 0.606 223 K N 4.234 124.660 120.400 0.045 0.000 2.410 223 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 223 K C 1.860 178.508 176.600 0.081 0.000 1.023 223 K CA 0.667 56.985 56.287 0.052 0.000 1.149 223 K CB -0.343 32.187 32.500 0.050 0.000 0.859 223 K HN 0.993 nan 8.250 nan 0.000 0.514 224 G N 2.940 111.818 108.800 0.130 0.000 2.513 224 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.219 224 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.219 224 G C -1.057 173.906 174.900 0.106 0.000 1.160 224 G CA 0.640 45.842 45.100 0.169 0.000 0.767 224 G HN 0.282 nan 8.290 nan 0.000 0.571 225 P HA 0.018 nan 4.420 nan 0.000 0.225 225 P C 1.392 178.680 177.300 -0.019 0.000 1.148 225 P CA 1.334 64.328 63.100 -0.176 0.000 0.779 225 P CB 0.027 31.515 31.700 -0.354 0.000 0.780 226 V N -6.477 113.453 119.914 0.026 0.000 3.176 226 V HA 0.338 4.458 4.120 -0.000 0.000 0.332 226 V C 0.053 176.169 176.094 0.038 0.000 1.414 226 V CA -0.124 62.196 62.300 0.033 0.000 1.133 226 V CB -0.423 31.422 31.823 0.036 0.000 1.088 226 V HN -0.184 nan 8.190 nan 0.000 0.473 227 T N 3.914 118.499 114.554 0.051 0.000 2.824 227 T HA 0.672 5.021 4.350 -0.000 0.000 0.282 227 T C -0.397 174.351 174.700 0.081 0.000 0.993 227 T CA -0.270 61.862 62.100 0.054 0.000 0.967 227 T CB 1.699 70.591 68.868 0.040 0.000 0.960 227 T HN 0.142 nan 8.240 nan 0.000 0.441 228 M N 3.801 123.472 119.600 0.119 0.000 2.129 228 M HA 0.504 4.984 4.480 -0.000 0.000 0.348 228 M C 0.077 176.532 176.300 0.259 0.000 1.116 228 M CA -0.324 55.079 55.300 0.171 0.000 1.022 228 M CB 0.092 32.822 32.600 0.217 0.000 1.599 228 M HN 0.732 nan 8.290 nan 0.000 0.449 229 N N 1.540 120.297 118.700 0.095 0.000 3.348 229 N HA 0.228 4.968 4.740 -0.000 0.000 0.233 229 N C -0.901 174.494 175.510 -0.191 0.000 1.440 229 N CA -0.519 52.504 53.050 -0.045 0.000 0.887 229 N CB 1.649 40.170 38.487 0.056 0.000 1.410 229 N HN 0.784 nan 8.380 nan 0.000 0.502 230 N N -0.193 118.322 118.700 -0.309 0.000 2.328 230 N HA 0.189 4.929 4.740 -0.000 0.000 0.247 230 N C 0.373 175.627 175.510 -0.427 0.000 1.165 230 N CA -0.441 52.411 53.050 -0.329 0.000 0.873 230 N CB 0.093 38.401 38.487 -0.298 0.000 1.125 230 N HN 0.310 nan 8.380 nan 0.000 0.513 231 C N 1.063 120.125 119.300 -0.396 0.000 2.413 231 C HA -0.046 4.414 4.460 -0.000 0.000 0.276 231 C C -0.212 174.245 174.990 -0.888 0.000 1.236 231 C CA 0.767 59.505 59.018 -0.466 0.000 1.735 231 C CB -1.365 26.351 27.740 -0.041 0.000 2.031 231 C HN 0.456 nan 8.230 nan 0.000 0.474 232 P HA -0.079 nan 4.420 nan 0.000 0.226 232 P C 1.502 178.390 177.300 -0.687 0.000 1.153 232 P CA 1.303 63.534 63.100 -1.448 0.000 0.777 232 P CB -0.151 30.894 31.700 -1.092 0.000 0.794 233 K N -0.194 119.891 120.400 -0.525 0.000 2.063 233 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 233 K C 1.660 178.028 176.600 -0.386 0.000 1.039 233 K CA 1.056 57.123 56.287 -0.367 0.000 0.957 233 K CB -0.155 32.158 32.500 -0.311 0.000 0.764 233 K HN -0.092 nan 8.250 nan 0.000 0.447 234 I N 1.581 121.855 120.570 -0.495 0.000 2.703 234 I HA -0.020 4.150 4.170 -0.000 0.000 0.259 234 I C 0.434 176.262 176.117 -0.482 0.000 1.151 234 I CA 0.744 61.703 61.300 -0.567 0.000 1.470 234 I CB -0.870 36.661 38.000 -0.781 0.000 1.112 234 I HN 0.286 nan 8.210 nan 0.000 0.437 235 K N -0.430 119.667 120.400 -0.504 0.000 1.016 235 K HA -0.232 4.088 4.320 -0.000 0.000 0.786 235 K C -0.856 175.437 176.600 -0.512 0.000 1.947 235 K CA 0.772 56.858 56.287 -0.335 0.000 1.330 235 K CB -0.917 31.531 32.500 -0.086 0.000 2.468 235 K HN -0.034 nan 8.250 nan 0.000 0.366 236 F N 0.504 120.447 119.950 -0.012 0.000 2.508 236 F HA 0.285 4.812 4.527 -0.000 0.000 0.325 236 F C 0.675 176.452 175.800 -0.040 0.000 1.090 236 F CA -0.362 57.627 58.000 -0.018 0.000 0.945 236 F CB 1.679 40.694 39.000 0.025 0.000 1.156 236 F HN 0.677 nan 8.300 nan 0.000 0.463 237 N N 1.023 119.783 118.700 0.100 0.000 2.714 237 N HA -0.282 4.458 4.740 -0.000 0.000 0.250 237 N C -0.260 175.183 175.510 -0.113 0.000 1.117 237 N CA 0.833 53.890 53.050 0.012 0.000 0.719 237 N CB -1.220 37.306 38.487 0.066 0.000 1.081 237 N HN 0.642 nan 8.380 nan 0.000 0.557 238 Q N -3.845 115.834 119.800 -0.201 0.000 2.481 238 Q HA -0.228 4.112 4.340 -0.000 0.000 0.258 238 Q C 0.822 176.734 176.000 -0.147 0.000 0.961 238 Q CA 1.882 57.507 55.803 -0.297 0.000 1.121 238 Q CB -2.225 26.168 28.738 -0.574 0.000 1.503 238 Q HN 0.677 nan 8.270 nan 0.000 0.544 239 T N -3.381 111.144 114.554 -0.048 0.000 3.172 239 T HA 0.234 4.584 4.350 -0.000 0.000 0.261 239 T C -0.445 174.301 174.700 0.076 0.000 0.854 239 T CA 0.581 62.683 62.100 0.004 0.000 0.848 239 T CB 0.281 69.149 68.868 0.000 0.000 1.267 239 T HN 0.237 nan 8.240 nan 0.000 0.581 240 N N 0.163 118.951 118.700 0.147 0.000 3.020 240 N HA 0.574 5.314 4.740 -0.000 0.000 0.248 240 N C -2.148 173.614 175.510 0.420 0.000 1.480 240 N CA -0.418 52.763 53.050 0.218 0.000 0.874 240 N CB 1.786 40.343 38.487 0.117 0.000 1.433 240 N HN 0.341 nan 8.380 nan 0.000 0.530 241 W N -0.314 121.060 121.300 0.124 0.000 3.066 241 W HA 0.448 5.108 4.660 -0.000 0.000 0.330 241 W C -2.587 173.990 176.519 0.096 0.000 1.253 241 W CA -1.041 56.417 57.345 0.189 0.000 1.187 241 W CB -0.442 29.158 29.460 0.233 0.000 1.434 241 W HN 0.324 nan 8.180 nan 0.000 0.572 242 P HA -0.256 nan 4.420 nan 0.000 0.215 242 P C 1.814 178.816 177.300 -0.497 0.000 1.163 242 P CA 3.544 66.517 63.100 -0.210 0.000 0.894 242 P CB -0.002 31.668 31.700 -0.050 0.000 0.791 243 V N -2.020 117.201 119.914 -1.155 0.000 3.041 243 V HA -0.078 4.042 4.120 -0.000 0.000 0.260 243 V C 1.435 177.134 176.094 -0.658 0.000 1.105 243 V CA 1.854 63.700 62.300 -0.757 0.000 1.125 243 V CB -1.174 30.337 31.823 -0.519 0.000 0.730 243 V HN -0.071 nan 8.190 nan 0.000 0.479 244 D N 1.444 121.272 120.400 -0.955 0.000 2.312 244 D HA 0.093 4.733 4.640 -0.000 0.000 0.211 244 D C 1.921 178.102 176.300 -0.198 0.000 0.964 244 D CA 1.452 55.221 54.000 -0.385 0.000 0.877 244 D CB 0.026 40.679 40.800 -0.245 0.000 0.924 244 D HN 0.645 nan 8.370 nan 0.000 0.515 245 A N -0.573 122.120 122.820 -0.211 0.000 2.278 245 A HA 0.452 4.772 4.320 -0.000 0.000 0.212 245 A C 1.712 179.274 177.584 -0.037 0.000 1.213 245 A CA 0.830 52.811 52.037 -0.092 0.000 0.840 245 A CB -0.142 18.808 19.000 -0.084 0.000 0.866 245 A HN 0.201 nan 8.150 nan 0.000 0.489 246 G N -1.443 107.333 108.800 -0.041 0.000 2.157 246 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 246 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 246 G C 0.043 175.037 174.900 0.157 0.000 0.979 246 G CA 0.346 45.483 45.100 0.062 0.000 0.650 246 G HN 0.806 nan 8.290 nan 0.000 0.529 247 H N 1.299 120.369 119.070 -0.000 0.000 2.524 247 H HA 0.495 5.051 4.556 -0.000 0.000 0.353 247 H C -2.400 172.952 175.328 0.041 0.000 1.136 247 H CA -1.430 54.654 56.048 0.060 0.000 1.193 247 H CB 2.738 32.459 29.762 -0.068 0.000 1.558 247 H HN 0.116 nan 8.280 nan 0.000 0.515 248 P HA -0.070 nan 4.420 nan 0.000 0.269 248 P C 0.204 177.588 177.300 0.140 0.000 1.215 248 P CA -0.159 62.972 63.100 0.051 0.000 0.780 248 P CB 0.692 32.374 31.700 -0.030 0.000 0.898 249 C N 4.117 123.473 119.300 0.095 0.000 2.642 249 C HA 0.113 4.573 4.460 -0.000 0.000 0.420 249 C C 2.030 177.015 174.990 -0.008 0.000 1.349 249 C CA -0.155 58.908 59.018 0.074 0.000 1.821 249 C CB -2.032 25.799 27.740 0.151 0.000 2.637 249 C HN 0.605 nan 8.230 nan 0.000 0.605 250 I N 3.375 123.869 120.570 -0.126 0.000 3.976 250 I HA 0.394 4.564 4.170 -0.000 0.000 0.337 250 I C 1.241 177.278 176.117 -0.133 0.000 1.359 250 I CA 0.511 61.693 61.300 -0.197 0.000 1.098 250 I CB -0.487 37.103 38.000 -0.682 0.000 1.027 250 I HN 0.922 nan 8.210 nan 0.000 0.394 251 G N 2.262 110.938 108.800 -0.208 0.000 2.165 251 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.226 251 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.226 251 G C 0.711 175.205 174.900 -0.678 0.000 1.035 251 G CA 0.164 45.126 45.100 -0.231 0.000 0.744 251 G HN 0.796 nan 8.290 nan 0.000 0.501 252 C N -0.122 118.622 119.300 -0.925 0.000 2.539 252 C HA 0.500 4.960 4.460 -0.000 0.000 0.271 252 C C 2.489 176.994 174.990 -0.807 0.000 1.412 252 C CA 1.081 59.073 59.018 -1.710 0.000 1.729 252 C CB -1.014 26.107 27.740 -1.031 0.000 1.739 252 C HN 1.180 nan 8.230 nan 0.000 0.570 253 S N -0.743 114.766 115.700 -0.319 0.000 2.597 253 S HA 0.241 4.711 4.470 -0.000 0.000 0.224 253 S C 0.015 174.701 174.600 0.142 0.000 0.955 253 S CA -0.071 58.135 58.200 0.010 0.000 0.933 253 S CB -0.256 63.064 63.200 0.200 0.000 0.788 253 S HN 0.676 nan 8.310 nan 0.000 0.488 254 E N 2.946 123.169 120.200 0.038 0.000 2.202 254 E HA 0.441 4.791 4.350 -0.000 0.000 0.272 254 E C -2.851 173.818 176.600 0.115 0.000 0.951 254 E CA -2.754 53.686 56.400 0.067 0.000 0.813 254 E CB 1.019 30.726 29.700 0.011 0.000 1.151 254 E HN 0.148 nan 8.360 nan 0.000 0.398 255 P HA 0.012 nan 4.420 nan 0.000 0.268 255 P C -0.434 176.868 177.300 0.003 0.000 1.205 255 P CA 0.128 63.001 63.100 -0.377 0.000 0.771 255 P CB 0.390 31.553 31.700 -0.894 0.000 0.858 256 D N 0.249 120.731 120.400 0.136 0.000 3.012 256 D HA -0.229 4.410 4.640 -0.000 0.000 0.222 256 D C 0.720 177.077 176.300 0.096 0.000 1.167 256 D CA 0.995 55.058 54.000 0.106 0.000 0.854 256 D CB -2.082 38.737 40.800 0.031 0.000 1.107 256 D HN 0.571 nan 8.370 nan 0.000 0.421 257 F N -1.979 117.967 119.950 -0.006 0.000 2.293 257 F HA 0.015 4.541 4.527 -0.000 0.000 0.300 257 F C 2.128 177.874 175.800 -0.090 0.000 1.086 257 F CA 0.312 58.253 58.000 -0.099 0.000 1.375 257 F CB -0.875 38.017 39.000 -0.180 0.000 1.045 257 F HN 0.042 nan 8.300 nan 0.000 0.516 258 W N 1.585 122.526 121.300 -0.598 0.000 2.364 258 W HA -0.151 4.508 4.660 -0.000 0.000 0.281 258 W C 1.808 178.173 176.519 -0.257 0.000 1.219 258 W CA 1.293 58.380 57.345 -0.430 0.000 1.220 258 W CB -0.278 28.929 29.460 -0.421 0.000 1.127 258 W HN 0.110 nan 8.180 nan 0.000 0.556 259 D N -1.265 119.148 120.400 0.021 0.000 2.379 259 D HA 0.079 4.718 4.640 -0.000 0.000 0.218 259 D C 2.142 178.416 176.300 -0.043 0.000 1.006 259 D CA 1.000 54.987 54.000 -0.021 0.000 0.893 259 D CB -0.329 40.472 40.800 0.001 0.000 1.019 259 D HN 0.096 nan 8.370 nan 0.000 0.503 260 A N 0.837 123.650 122.820 -0.011 0.000 1.968 260 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 260 A C 1.905 179.480 177.584 -0.015 0.000 1.169 260 A CA 0.960 52.995 52.037 -0.005 0.000 0.638 260 A CB -0.107 18.906 19.000 0.022 0.000 0.812 260 A HN 0.055 nan 8.150 nan 0.000 0.446 261 M N 0.677 120.273 119.600 -0.007 0.000 2.371 261 M HA 0.089 4.569 4.480 -0.000 0.000 0.246 261 M C 0.476 176.667 176.300 -0.182 0.000 1.103 261 M CA 0.512 55.820 55.300 0.014 0.000 1.010 261 M CB -0.929 31.818 32.600 0.245 0.000 1.457 261 M HN 0.438 nan 8.290 nan 0.000 0.486 262 T N -0.100 114.241 114.554 -0.355 0.000 2.922 262 T HA 0.567 4.917 4.350 -0.000 0.000 0.285 262 T C -2.501 172.061 174.700 -0.231 0.000 1.005 262 T CA -1.552 60.237 62.100 -0.518 0.000 1.061 262 T CB 0.683 69.201 68.868 -0.583 0.000 1.007 262 T HN -0.007 nan 8.240 nan 0.000 0.502 263 P HA 0.215 nan 4.420 nan 0.000 0.268 263 P C 0.050 177.277 177.300 -0.122 0.000 1.205 263 P CA -0.478 62.533 63.100 -0.148 0.000 0.771 263 P CB 0.190 31.887 31.700 -0.006 0.000 0.858 264 F N 0.185 120.126 119.950 -0.016 0.000 2.365 264 F HA -0.058 4.469 4.527 -0.000 0.000 0.300 264 F C 1.362 176.955 175.800 -0.346 0.000 1.090 264 F CA 1.189 59.068 58.000 -0.201 0.000 1.408 264 F CB -0.752 38.068 39.000 -0.301 0.000 1.060 264 F HN 0.386 nan 8.300 nan 0.000 0.534 265 Y N -0.329 120.089 120.300 0.197 0.000 2.532 265 Y HA 0.265 4.815 4.550 -0.000 0.000 0.283 265 Y C 0.296 176.205 175.900 0.014 0.000 1.181 265 Y CA -0.318 57.850 58.100 0.115 0.000 1.256 265 Y CB -0.523 38.027 38.460 0.150 0.000 1.112 265 Y HN -0.001 nan 8.280 nan 0.000 0.521 266 Q N 0.063 119.893 119.800 0.051 0.000 2.377 266 Q HA 0.429 4.768 4.340 -0.000 0.000 0.271 266 Q C -0.910 175.010 176.000 -0.133 0.000 1.077 266 Q CA -0.690 55.093 55.803 -0.033 0.000 0.820 266 Q CB 2.356 31.082 28.738 -0.021 0.000 1.347 266 Q HN 0.310 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.569 118.700 -0.219 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.882 53.050 -0.279 0.000 0.885 267 N CB 0.000 38.013 38.487 -0.790 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667