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 1ubl_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 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.084 42.059 0.042 0.000 0.961 2 M N -0.741 118.866 119.600 0.012 0.000 2.949 2 M HA 0.912 5.392 4.480 -0.000 0.000 0.270 2 M C -0.438 175.834 176.300 -0.048 0.000 1.221 2 M CA 0.369 55.659 55.300 -0.017 0.000 0.818 2 M CB 1.445 34.047 32.600 0.004 0.000 1.635 2 M HN 0.095 nan 8.290 nan 0.000 0.492 3 G N -0.447 108.232 108.800 -0.202 0.000 2.929 3 G HA2 0.605 4.565 3.960 -0.000 0.000 0.123 3 G HA3 0.605 4.565 3.960 -0.000 0.000 0.123 3 G C -3.153 171.065 174.900 -1.138 0.000 1.212 3 G CA -0.038 44.729 45.100 -0.554 0.000 1.238 3 G HN 0.638 nan 8.290 nan 0.000 0.617 4 P HA 0.218 nan 4.420 nan 0.000 0.239 4 P C 1.170 178.364 177.300 -0.177 0.000 1.215 4 P CA 0.313 63.165 63.100 -0.414 0.000 0.654 4 P CB 0.138 31.780 31.700 -0.097 0.000 1.146 5 R N -0.338 120.115 120.500 -0.078 0.000 3.571 5 R HA -0.224 4.116 4.340 -0.000 0.000 0.521 5 R C 0.451 176.733 176.300 -0.030 0.000 0.320 5 R CA 1.877 57.950 56.100 -0.044 0.000 0.521 5 R CB -2.091 28.182 30.300 -0.044 0.000 0.607 5 R HN 0.327 nan 8.270 nan 0.000 0.285 6 R N 1.930 122.412 120.500 -0.029 0.000 2.404 6 R HA 0.334 4.673 4.340 -0.000 0.000 0.291 6 R C -1.942 174.366 176.300 0.013 0.000 1.025 6 R CA -1.493 54.606 56.100 -0.003 0.000 0.991 6 R CB 0.863 31.165 30.300 0.002 0.000 1.053 6 R HN 0.347 nan 8.270 nan 0.000 0.479 7 P HA -0.040 nan 4.420 nan 0.000 0.271 7 P C -0.595 176.762 177.300 0.095 0.000 1.216 7 P CA -0.020 63.125 63.100 0.074 0.000 0.771 7 P CB 1.176 32.931 31.700 0.091 0.000 0.864 8 S N 2.274 118.050 115.700 0.126 0.000 2.499 8 S HA 0.282 4.752 4.470 -0.000 0.000 0.275 8 S C -0.258 174.467 174.600 0.208 0.000 1.257 8 S CA -0.497 57.795 58.200 0.155 0.000 1.050 8 S CB -0.204 63.108 63.200 0.186 0.000 0.937 8 S HN 0.210 nan 8.310 nan 0.000 0.490 9 V N 6.156 126.183 119.914 0.188 0.000 2.448 9 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 9 V C -0.372 175.863 176.094 0.235 0.000 1.025 9 V CA -0.729 61.702 62.300 0.219 0.000 0.859 9 V CB 1.851 33.787 31.823 0.187 0.000 0.988 9 V HN 0.722 nan 8.190 nan 0.000 0.431 10 V N 5.460 125.533 119.914 0.264 0.000 2.347 10 V HA 0.369 4.488 4.120 -0.000 0.000 0.280 10 V C -0.875 175.368 176.094 0.247 0.000 1.021 10 V CA -0.608 61.819 62.300 0.211 0.000 0.847 10 V CB 1.266 33.084 31.823 -0.008 0.000 0.990 10 V HN 0.790 nan 8.190 nan 0.000 0.444 11 Y N 5.947 126.345 120.300 0.164 0.000 2.331 11 Y HA 0.663 5.213 4.550 -0.000 0.000 0.338 11 Y C -0.404 175.506 175.900 0.017 0.000 0.976 11 Y CA -0.641 57.478 58.100 0.032 0.000 1.137 11 Y CB 1.201 39.651 38.460 -0.017 0.000 1.172 11 Y HN 0.492 nan 8.280 nan 0.000 0.478 12 L N 5.846 127.048 121.223 -0.036 0.000 2.325 12 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 12 L C -0.683 176.123 176.870 -0.106 0.000 1.023 12 L CA -0.910 53.964 54.840 0.058 0.000 0.811 12 L CB 1.456 43.524 42.059 0.015 0.000 1.249 12 L HN 0.587 nan 8.230 nan 0.000 0.431 13 H N 2.678 121.828 119.070 0.134 0.000 2.638 13 H HA 0.353 4.909 4.556 -0.000 0.000 0.317 13 H C -0.587 174.793 175.328 0.087 0.000 1.006 13 H CA -0.543 55.574 56.048 0.114 0.000 1.222 13 H CB 1.586 31.413 29.762 0.108 0.000 1.419 13 H HN 0.629 nan 8.280 nan 0.000 0.489 14 N N 1.334 120.125 118.700 0.151 0.000 2.129 14 N HA 0.190 4.929 4.740 -0.000 0.000 0.245 14 N C 0.262 175.839 175.510 0.112 0.000 1.262 14 N CA -0.436 52.681 53.050 0.112 0.000 0.910 14 N CB -0.078 38.450 38.487 0.068 0.000 1.215 14 N HN 0.528 nan 8.380 nan 0.000 0.366 15 A N 1.007 123.876 122.820 0.082 0.000 2.415 15 A HA 0.422 4.741 4.320 -0.000 0.000 0.309 15 A C -0.577 177.048 177.584 0.068 0.000 1.356 15 A CA -0.025 52.052 52.037 0.066 0.000 0.998 15 A CB -0.742 18.282 19.000 0.041 0.000 1.145 15 A HN 0.570 nan 8.150 nan 0.000 0.545 16 E N 0.148 120.401 120.200 0.088 0.000 2.430 16 E HA 0.443 4.793 4.350 -0.000 0.000 0.279 16 E C 0.047 176.707 176.600 0.100 0.000 1.003 16 E CA -0.247 56.218 56.400 0.108 0.000 0.801 16 E CB 0.339 30.140 29.700 0.169 0.000 1.313 16 E HN 0.568 nan 8.360 nan 0.000 0.459 17 C N -1.100 118.262 119.300 0.104 0.000 3.038 17 C HA 0.427 4.887 4.460 -0.000 0.000 0.279 17 C C 0.717 175.771 174.990 0.108 0.000 1.276 17 C CA 0.537 59.605 59.018 0.084 0.000 1.697 17 C CB -1.235 26.547 27.740 0.069 0.000 2.032 17 C HN 0.839 nan 8.230 nan 0.000 0.636 18 T N -0.045 114.608 114.554 0.166 0.000 6.412 18 T HA -0.189 4.161 4.350 -0.000 0.000 0.279 18 T C 1.230 176.038 174.700 0.181 0.000 2.177 18 T CA 1.414 63.637 62.100 0.205 0.000 3.599 18 T CB -2.065 66.885 68.868 0.136 0.000 1.259 18 T HN 0.910 nan 8.240 nan 0.000 1.146 19 G N -0.219 108.668 108.800 0.147 0.000 2.432 19 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 19 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 19 G C 1.723 176.723 174.900 0.167 0.000 1.135 19 G CA 1.329 46.507 45.100 0.130 0.000 0.767 19 G HN 0.700 nan 8.290 nan 0.000 0.550 20 C N 0.446 119.863 119.300 0.195 0.000 2.446 20 C HA 0.029 4.489 4.460 -0.000 0.000 0.277 20 C C 3.362 178.622 174.990 0.450 0.000 1.275 20 C CA 1.166 60.346 59.018 0.270 0.000 1.727 20 C CB -0.782 27.064 27.740 0.177 0.000 2.010 20 C HN 0.415 nan 8.230 nan 0.000 0.486 21 S N 0.505 116.449 115.700 0.407 0.000 2.359 21 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 21 S C 1.841 176.571 174.600 0.216 0.000 1.035 21 S CA 1.297 59.697 58.200 0.334 0.000 1.018 21 S CB -0.339 63.087 63.200 0.376 0.000 0.876 21 S HN 0.620 nan 8.310 nan 0.000 0.448 22 E N 1.329 121.642 120.200 0.189 0.000 2.118 22 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 22 E C 2.498 179.189 176.600 0.153 0.000 0.992 22 E CA 1.374 57.854 56.400 0.133 0.000 0.804 22 E CB -0.515 29.250 29.700 0.109 0.000 0.741 22 E HN 0.662 nan 8.360 nan 0.000 0.458 23 S N 0.584 116.410 115.700 0.210 0.000 2.383 23 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 23 S C 2.232 176.966 174.600 0.222 0.000 1.030 23 S CA 1.387 59.729 58.200 0.237 0.000 1.002 23 S CB -0.600 62.783 63.200 0.304 0.000 0.829 23 S HN 0.064 nan 8.310 nan 0.000 0.467 24 V N 2.141 122.185 119.914 0.217 0.000 2.515 24 V HA -0.020 4.099 4.120 -0.000 0.000 0.250 24 V C 2.429 178.568 176.094 0.076 0.000 1.058 24 V CA 1.386 63.754 62.300 0.112 0.000 1.064 24 V CB -0.919 30.943 31.823 0.064 0.000 0.675 24 V HN 0.497 nan 8.190 nan 0.000 0.461 25 L N -0.277 120.990 121.223 0.073 0.000 2.362 25 L HA -0.066 4.274 4.340 -0.000 0.000 0.219 25 L C 2.330 179.260 176.870 0.100 0.000 1.134 25 L CA 0.823 55.699 54.840 0.060 0.000 0.807 25 L CB -0.477 41.606 42.059 0.041 0.000 0.927 25 L HN 0.271 nan 8.230 nan 0.000 0.447 26 R N 0.615 121.185 120.500 0.118 0.000 2.310 26 R HA 0.234 4.573 4.340 -0.000 0.000 0.202 26 R C 0.765 177.141 176.300 0.127 0.000 0.933 26 R CA 0.086 56.266 56.100 0.133 0.000 1.054 26 R CB -0.778 29.604 30.300 0.136 0.000 0.985 26 R HN 0.145 nan 8.270 nan 0.000 0.489 27 A N 1.706 124.586 122.820 0.099 0.000 2.587 27 A HA 0.063 4.383 4.320 -0.000 0.000 0.235 27 A C -0.417 177.145 177.584 -0.037 0.000 1.044 27 A CA 0.365 52.431 52.037 0.049 0.000 0.754 27 A CB -0.241 18.773 19.000 0.022 0.000 0.968 27 A HN 0.309 nan 8.150 nan 0.000 0.509 28 F N 1.594 121.364 119.950 -0.300 0.000 2.507 28 F HA 0.421 4.948 4.527 -0.000 0.000 0.328 28 F C 0.315 175.817 175.800 -0.496 0.000 1.136 28 F CA -0.371 57.247 58.000 -0.637 0.000 0.930 28 F CB 1.147 39.941 39.000 -0.344 0.000 1.166 28 F HN 0.872 nan 8.300 nan 0.000 0.436 29 E N 4.662 124.154 120.200 -1.180 0.000 2.273 29 E HA -0.168 4.182 4.350 -0.000 0.000 0.177 29 E C -2.334 174.100 176.600 -0.278 0.000 1.511 29 E CA 0.012 56.014 56.400 -0.663 0.000 0.675 29 E CB -1.143 28.088 29.700 -0.780 0.000 1.094 29 E HN 0.355 nan 8.360 nan 0.000 0.348 30 P HA 0.199 nan 4.420 nan 0.000 0.286 30 P C -0.484 176.713 177.300 -0.170 0.000 1.261 30 P CA -0.205 62.813 63.100 -0.136 0.000 0.821 30 P CB 0.559 32.231 31.700 -0.047 0.000 1.013 31 Y N 0.541 120.796 120.300 -0.076 0.000 2.295 31 Y HA 0.083 4.633 4.550 -0.000 0.000 0.331 31 Y C 2.011 177.901 175.900 -0.016 0.000 1.311 31 Y CA -0.295 57.789 58.100 -0.026 0.000 1.430 31 Y CB 0.318 38.760 38.460 -0.030 0.000 1.339 31 Y HN 0.209 nan 8.280 nan 0.000 0.552 32 I N 1.401 122.079 120.570 0.181 0.000 2.493 32 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 32 I C 1.832 177.981 176.117 0.052 0.000 1.160 32 I CA 1.462 62.808 61.300 0.077 0.000 1.445 32 I CB -0.617 37.413 38.000 0.050 0.000 1.086 32 I HN 0.790 nan 8.210 nan 0.000 0.433 33 D N -1.232 119.207 120.400 0.064 0.000 2.117 33 D HA -0.177 4.462 4.640 -0.000 0.000 0.198 33 D C 1.888 178.202 176.300 0.023 0.000 0.982 33 D CA 1.870 55.882 54.000 0.021 0.000 0.828 33 D CB -1.274 39.524 40.800 -0.004 0.000 0.967 33 D HN 0.254 nan 8.370 nan 0.000 0.464 34 T N 1.115 115.696 114.554 0.045 0.000 2.720 34 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 34 T C 2.159 176.872 174.700 0.021 0.000 1.037 34 T CA 0.997 63.115 62.100 0.031 0.000 1.144 34 T CB -0.389 68.507 68.868 0.046 0.000 0.864 34 T HN 0.143 nan 8.240 nan 0.000 0.444 35 L N 0.080 121.318 121.223 0.025 0.000 2.046 35 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 35 L C 2.207 179.086 176.870 0.014 0.000 1.077 35 L CA 0.884 55.734 54.840 0.016 0.000 0.747 35 L CB -0.453 41.614 42.059 0.013 0.000 0.896 35 L HN 0.236 nan 8.230 nan 0.000 0.432 36 I N -1.173 119.402 120.570 0.008 0.000 2.716 36 I HA -0.141 4.028 4.170 -0.000 0.000 0.259 36 I C 1.947 178.066 176.117 0.003 0.000 1.172 36 I CA 1.097 62.399 61.300 0.003 0.000 1.478 36 I CB -0.526 37.465 38.000 -0.015 0.000 1.104 36 I HN 0.122 nan 8.210 nan 0.000 0.439 37 L N -0.556 120.668 121.223 0.002 0.000 2.408 37 L HA 0.088 4.428 4.340 -0.000 0.000 0.215 37 L C 1.662 178.533 176.870 0.000 0.000 1.081 37 L CA 1.351 56.191 54.840 -0.001 0.000 0.840 37 L CB -0.461 41.595 42.059 -0.005 0.000 1.002 37 L HN 0.137 nan 8.230 nan 0.000 0.468 38 D N -2.270 118.132 120.400 0.003 0.000 2.766 38 D HA 0.056 4.696 4.640 -0.000 0.000 0.284 38 D C 1.856 178.158 176.300 0.004 0.000 1.050 38 D CA 0.991 54.992 54.000 0.002 0.000 0.945 38 D CB 0.369 41.169 40.800 0.000 0.000 1.272 38 D HN 0.084 nan 8.370 nan 0.000 0.482 39 T N 1.018 115.578 114.554 0.009 0.000 2.851 39 T HA 0.073 4.423 4.350 -0.000 0.000 0.262 39 T C 0.610 175.323 174.700 0.022 0.000 1.043 39 T CA 0.618 62.726 62.100 0.012 0.000 1.140 39 T CB 0.394 69.270 68.868 0.013 0.000 0.872 39 T HN -0.107 nan 8.240 nan 0.000 0.446 40 L N -0.546 120.694 121.223 0.028 0.000 2.341 40 L HA 0.604 4.944 4.340 -0.000 0.000 0.254 40 L C -0.359 176.534 176.870 0.039 0.000 1.040 40 L CA -0.947 53.919 54.840 0.043 0.000 0.837 40 L CB 1.827 43.920 42.059 0.057 0.000 1.425 40 L HN -0.087 nan 8.230 nan 0.000 0.414 41 S N 1.028 116.760 115.700 0.052 0.000 2.594 41 S HA 0.527 4.997 4.470 -0.000 0.000 0.322 41 S C -0.974 173.671 174.600 0.075 0.000 1.085 41 S CA -0.409 57.820 58.200 0.048 0.000 1.116 41 S CB 0.195 63.416 63.200 0.035 0.000 0.979 41 S HN 0.457 nan 8.310 nan 0.000 0.465 42 L N 5.418 126.681 121.223 0.068 0.000 2.312 42 L HA 0.480 4.819 4.340 -0.000 0.000 0.287 42 L C 0.230 177.164 176.870 0.106 0.000 1.091 42 L CA 0.480 55.380 54.840 0.100 0.000 0.846 42 L CB 0.396 42.494 42.059 0.065 0.000 1.219 42 L HN 0.599 nan 8.230 nan 0.000 0.439 43 D N 3.686 124.170 120.400 0.139 0.000 2.360 43 D HA 0.048 4.688 4.640 -0.000 0.000 0.210 43 D C -0.849 175.575 176.300 0.207 0.000 1.047 43 D CA 0.743 54.821 54.000 0.130 0.000 0.854 43 D CB 0.283 41.141 40.800 0.097 0.000 0.936 43 D HN 0.457 nan 8.370 nan 0.000 0.514 44 Y N 0.363 120.719 120.300 0.092 0.000 2.436 44 Y HA 0.352 4.902 4.550 -0.000 0.000 0.327 44 Y C -1.734 174.291 175.900 0.208 0.000 1.138 44 Y CA -0.819 57.343 58.100 0.104 0.000 1.042 44 Y CB 1.293 39.781 38.460 0.046 0.000 1.302 44 Y HN -0.118 nan 8.280 nan 0.000 0.439 45 H N 5.449 124.306 119.070 -0.356 0.000 3.298 45 H HA 0.218 4.774 4.556 -0.000 0.000 0.328 45 H C -0.422 174.738 175.328 -0.281 0.000 1.278 45 H CA -0.265 55.687 56.048 -0.161 0.000 1.609 45 H CB 1.207 30.903 29.762 -0.110 0.000 2.082 45 H HN 0.993 nan 8.280 nan 0.000 0.465 46 E N 1.603 121.683 120.200 -0.200 0.000 2.265 46 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 46 E C 1.122 177.661 176.600 -0.102 0.000 0.996 46 E CA 1.718 57.983 56.400 -0.223 0.000 0.832 46 E CB 0.528 30.105 29.700 -0.206 0.000 0.756 46 E HN 0.562 nan 8.360 nan 0.000 0.491 47 T N 0.856 115.454 114.554 0.073 0.000 2.857 47 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 47 T C 1.961 176.644 174.700 -0.027 0.000 1.048 47 T CA 1.172 63.280 62.100 0.013 0.000 1.139 47 T CB -0.061 68.873 68.868 0.110 0.000 0.874 47 T HN 0.352 nan 8.240 nan 0.000 0.455 48 I N -1.372 119.170 120.570 -0.046 0.000 4.227 48 I HA 0.413 4.583 4.170 -0.000 0.000 0.334 48 I C 0.604 176.667 176.117 -0.090 0.000 1.341 48 I CA -0.712 60.516 61.300 -0.120 0.000 1.123 48 I CB -0.133 37.732 38.000 -0.225 0.000 1.097 48 I HN 0.077 nan 8.210 nan 0.000 0.399 49 M N 0.861 120.414 119.600 -0.078 0.000 2.240 49 M HA 0.571 5.051 4.480 -0.000 0.000 0.333 49 M C 1.171 177.438 176.300 -0.056 0.000 1.110 49 M CA 0.512 55.768 55.300 -0.074 0.000 1.173 49 M CB 1.269 33.802 32.600 -0.112 0.000 1.458 49 M HN 0.050 nan 8.290 nan 0.000 0.458 50 A N 2.869 125.667 122.820 -0.037 0.000 1.897 50 A HA 0.294 4.614 4.320 -0.000 0.000 0.215 50 A C 1.335 178.909 177.584 -0.016 0.000 1.181 50 A CA 1.191 53.214 52.037 -0.024 0.000 0.620 50 A CB -0.836 18.155 19.000 -0.015 0.000 0.821 50 A HN 1.017 nan 8.150 nan 0.000 0.443 51 A N -0.681 122.134 122.820 -0.008 0.000 2.386 51 A HA 0.600 4.920 4.320 -0.000 0.000 0.248 51 A C 0.346 177.933 177.584 0.004 0.000 1.082 51 A CA 0.326 52.367 52.037 0.007 0.000 0.789 51 A CB -0.006 19.011 19.000 0.029 0.000 1.025 51 A HN 1.462 nan 8.150 nan 0.000 0.490 52 A N 0.516 123.346 122.820 0.016 0.000 2.435 52 A HA 0.893 5.212 4.320 -0.000 0.000 0.296 52 A C 0.903 178.510 177.584 0.040 0.000 1.147 52 A CA 0.240 52.289 52.037 0.021 0.000 0.775 52 A CB 0.466 19.472 19.000 0.010 0.000 1.340 52 A HN 2.832 nan 8.150 nan 0.000 0.427 53 G N 0.479 109.308 108.800 0.048 0.000 2.596 53 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.295 53 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.295 53 G C 0.511 175.449 174.900 0.064 0.000 1.240 53 G CA 0.939 46.071 45.100 0.052 0.000 0.985 53 G HN 0.781 nan 8.290 nan 0.000 0.555 54 D N 0.653 121.084 120.400 0.051 0.000 2.149 54 D HA 0.004 4.643 4.640 -0.000 0.000 0.198 54 D C 2.766 179.097 176.300 0.052 0.000 0.990 54 D CA 2.208 56.238 54.000 0.050 0.000 0.839 54 D CB -0.704 40.117 40.800 0.036 0.000 0.948 54 D HN 0.780 nan 8.370 nan 0.000 0.460 55 A N 0.870 123.719 122.820 0.048 0.000 1.930 55 A HA 0.038 4.358 4.320 -0.000 0.000 0.217 55 A C 2.308 179.936 177.584 0.074 0.000 1.175 55 A CA 1.853 53.919 52.037 0.049 0.000 0.627 55 A CB -0.469 18.553 19.000 0.037 0.000 0.815 55 A HN 0.234 nan 8.150 nan 0.000 0.443 56 A N -0.114 122.764 122.820 0.097 0.000 1.898 56 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 56 A C 1.917 179.642 177.584 0.236 0.000 1.181 56 A CA 1.458 53.599 52.037 0.174 0.000 0.620 56 A CB -0.484 18.609 19.000 0.154 0.000 0.819 56 A HN 0.593 nan 8.150 nan 0.000 0.442 57 E N -0.192 120.094 120.200 0.144 0.000 2.110 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 57 E C 2.277 178.887 176.600 0.017 0.000 0.988 57 E CA 0.998 57.438 56.400 0.067 0.000 0.804 57 E CB -0.268 29.463 29.700 0.051 0.000 0.745 57 E HN 0.618 nan 8.360 nan 0.000 0.458 58 A N 1.456 124.298 122.820 0.037 0.000 1.930 58 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 58 A C 2.387 179.982 177.584 0.019 0.000 1.175 58 A CA 1.443 53.489 52.037 0.016 0.000 0.627 58 A CB -0.440 18.574 19.000 0.024 0.000 0.815 58 A HN 0.279 nan 8.150 nan 0.000 0.443 59 A N -0.325 122.534 122.820 0.065 0.000 1.902 59 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 59 A C 2.114 179.727 177.584 0.049 0.000 1.181 59 A CA 1.766 53.856 52.037 0.088 0.000 0.623 59 A CB -0.624 18.470 19.000 0.156 0.000 0.818 59 A HN 0.635 nan 8.150 nan 0.000 0.443 60 L N 0.032 121.245 121.223 -0.017 0.000 2.017 60 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 60 L C 2.281 179.003 176.870 -0.248 0.000 1.073 60 L CA 2.738 57.397 54.840 -0.301 0.000 0.745 60 L CB -0.759 40.902 42.059 -0.665 0.000 0.894 60 L HN 0.602 nan 8.230 nan 0.000 0.432 61 E N -1.118 118.983 120.200 -0.165 0.000 2.085 61 E HA -0.315 4.035 4.350 -0.000 0.000 0.194 61 E C 2.239 178.777 176.600 -0.103 0.000 0.994 61 E CA 1.562 57.883 56.400 -0.132 0.000 0.801 61 E CB -0.218 29.432 29.700 -0.083 0.000 0.743 61 E HN 0.679 nan 8.360 nan 0.000 0.453 62 Q N -0.308 119.453 119.800 -0.065 0.000 2.119 62 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 62 Q C 2.024 177.994 176.000 -0.050 0.000 0.972 62 Q CA 1.357 57.140 55.803 -0.034 0.000 0.847 62 Q CB -0.154 28.582 28.738 -0.004 0.000 0.903 62 Q HN 0.342 nan 8.270 nan 0.000 0.433 63 A N 0.368 123.131 122.820 -0.096 0.000 1.898 63 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 63 A C 2.158 179.571 177.584 -0.285 0.000 1.181 63 A CA 1.672 53.627 52.037 -0.136 0.000 0.620 63 A CB -0.834 18.081 19.000 -0.142 0.000 0.819 63 A HN 0.409 nan 8.150 nan 0.000 0.442 64 V N -2.045 117.614 119.914 -0.424 0.000 2.548 64 V HA -0.092 4.028 4.120 -0.000 0.000 0.249 64 V C 1.258 177.278 176.094 -0.124 0.000 1.055 64 V CA 1.945 63.884 62.300 -0.601 0.000 1.065 64 V CB -0.948 30.593 31.823 -0.470 0.000 0.681 64 V HN 0.438 nan 8.190 nan 0.000 0.462 65 N N 0.871 119.532 118.700 -0.066 0.000 2.314 65 N HA 0.144 4.884 4.740 -0.000 0.000 0.200 65 N C 0.744 176.285 175.510 0.052 0.000 1.135 65 N CA 0.579 53.639 53.050 0.016 0.000 0.835 65 N CB 0.298 38.781 38.487 -0.006 0.000 0.989 65 N HN 0.556 nan 8.380 nan 0.000 0.478 66 S N 2.089 117.838 115.700 0.081 0.000 2.549 66 S HA 0.122 4.592 4.470 -0.000 0.000 0.283 66 S C -1.094 173.571 174.600 0.109 0.000 1.320 66 S CA -1.036 57.237 58.200 0.122 0.000 1.058 66 S CB 0.925 64.238 63.200 0.188 0.000 0.882 66 S HN 0.101 nan 8.310 nan 0.000 0.498 67 P HA -0.067 nan 4.420 nan 0.000 0.230 67 P C 0.661 177.877 177.300 -0.138 0.000 1.158 67 P CA 1.036 64.087 63.100 -0.082 0.000 0.769 67 P CB -0.122 31.474 31.700 -0.173 0.000 0.807 68 H N -0.449 118.660 119.070 0.065 0.000 2.547 68 H HA 0.191 4.747 4.556 -0.000 0.000 0.272 68 H C 1.338 176.717 175.328 0.086 0.000 0.989 68 H CA 0.984 57.071 56.048 0.065 0.000 1.214 68 H CB -0.138 29.662 29.762 0.064 0.000 1.389 68 H HN 0.190 nan 8.280 nan 0.000 0.577 69 G N 1.232 110.164 108.800 0.220 0.000 2.814 69 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.677 69 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.677 69 G C -0.665 174.415 174.900 0.300 0.000 1.429 69 G CA -0.189 45.036 45.100 0.209 0.000 0.868 69 G HN 0.421 nan 8.290 nan 0.000 0.553 70 F N -1.754 118.239 119.950 0.071 0.000 2.662 70 F HA 0.856 5.382 4.527 -0.000 0.000 0.312 70 F C -0.446 175.387 175.800 0.055 0.000 1.113 70 F CA -2.086 55.955 58.000 0.068 0.000 0.951 70 F CB 1.096 40.128 39.000 0.054 0.000 1.344 70 F HN 0.562 nan 8.300 nan 0.000 0.462 71 I N 2.318 122.961 120.570 0.120 0.000 2.392 71 I HA 0.671 4.841 4.170 -0.000 0.000 0.295 71 I C -0.119 176.084 176.117 0.143 0.000 0.985 71 I CA -1.000 60.294 61.300 -0.009 0.000 1.221 71 I CB 1.711 39.728 38.000 0.028 0.000 1.366 71 I HN 0.918 nan 8.210 nan 0.000 0.467 72 A N 6.318 129.159 122.820 0.035 0.000 2.305 72 A HA 0.760 5.080 4.320 -0.000 0.000 0.322 72 A C -0.684 176.880 177.584 -0.034 0.000 1.187 72 A CA -0.484 51.622 52.037 0.116 0.000 0.825 72 A CB 1.075 20.153 19.000 0.131 0.000 1.164 72 A HN 0.454 nan 8.150 nan 0.000 0.498 73 V N 3.099 122.955 119.914 -0.096 0.000 2.448 73 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 73 V C -0.454 175.344 176.094 -0.494 0.000 1.025 73 V CA -0.453 61.678 62.300 -0.283 0.000 0.859 73 V CB 1.528 33.155 31.823 -0.327 0.000 0.988 73 V HN 0.641 nan 8.190 nan 0.000 0.431 74 V N 4.303 123.996 119.914 -0.368 0.000 2.448 74 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 74 V C -0.183 175.748 176.094 -0.273 0.000 1.025 74 V CA -0.599 61.514 62.300 -0.313 0.000 0.859 74 V CB 1.771 33.506 31.823 -0.147 0.000 0.988 74 V HN 0.965 nan 8.190 nan 0.000 0.431 75 E N 3.401 123.428 120.200 -0.288 0.000 2.171 75 E HA 0.664 5.013 4.350 -0.000 0.000 0.271 75 E C -0.007 176.583 176.600 -0.017 0.000 0.916 75 E CA 0.197 56.541 56.400 -0.094 0.000 0.774 75 E CB 1.798 31.497 29.700 -0.003 0.000 1.128 75 E HN 1.156 nan 8.360 nan 0.000 0.403 76 G N 1.947 110.757 108.800 0.018 0.000 2.650 76 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 76 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 76 G C -0.001 174.916 174.900 0.028 0.000 1.205 76 G CA -0.641 44.486 45.100 0.045 0.000 0.781 76 G HN 0.761 nan 8.290 nan 0.000 0.648 77 G N -0.861 107.963 108.800 0.040 0.000 2.537 77 G HA2 0.618 4.578 3.960 -0.000 0.000 0.273 77 G HA3 0.618 4.578 3.960 -0.000 0.000 0.273 77 G C 0.228 175.154 174.900 0.043 0.000 1.189 77 G CA -0.761 44.362 45.100 0.039 0.000 0.881 77 G HN 0.954 nan 8.290 nan 0.000 0.535 78 I N 2.183 122.780 120.570 0.046 0.000 2.312 78 I HA 0.228 4.398 4.170 -0.000 0.000 0.290 78 I C -2.028 174.125 176.117 0.061 0.000 1.008 78 I CA -2.046 59.287 61.300 0.055 0.000 1.226 78 I CB 2.224 40.258 38.000 0.056 0.000 1.371 78 I HN 0.205 nan 8.210 nan 0.000 0.468 79 P HA 0.102 nan 4.420 nan 0.000 0.276 79 P C 0.573 177.935 177.300 0.105 0.000 1.253 79 P CA -0.168 62.984 63.100 0.087 0.000 0.766 79 P CB 0.787 32.562 31.700 0.125 0.000 0.845 80 T N -0.488 114.121 114.554 0.092 0.000 2.985 80 T HA 0.351 4.701 4.350 -0.000 0.000 0.254 80 T C 0.856 175.614 174.700 0.097 0.000 1.021 80 T CA -0.073 62.077 62.100 0.083 0.000 0.957 80 T CB -0.088 68.814 68.868 0.058 0.000 1.047 80 T HN 0.349 nan 8.240 nan 0.000 0.511 81 A N 1.173 124.077 122.820 0.141 0.000 2.466 81 A HA 0.620 4.940 4.320 -0.000 0.000 0.238 81 A C 1.444 179.129 177.584 0.168 0.000 1.074 81 A CA 0.124 52.263 52.037 0.169 0.000 0.774 81 A CB -1.039 18.092 19.000 0.219 0.000 1.015 81 A HN 1.775 nan 8.150 nan 0.000 0.498 82 A N 1.266 124.143 122.820 0.095 0.000 2.640 82 A HA -0.180 4.140 4.320 -0.000 0.000 0.300 82 A C 0.869 178.441 177.584 -0.021 0.000 1.499 82 A CA 1.631 53.672 52.037 0.007 0.000 0.759 82 A CB -2.358 16.586 19.000 -0.092 0.000 1.048 82 A HN 2.530 nan 8.150 nan 0.000 0.450 83 N N -2.791 115.915 118.700 0.011 0.000 2.741 83 N HA -0.077 4.663 4.740 -0.000 0.000 0.250 83 N C 1.514 177.032 175.510 0.013 0.000 1.115 83 N CA 2.849 55.903 53.050 0.007 0.000 0.724 83 N CB -1.278 37.203 38.487 -0.009 0.000 1.090 83 N HN 2.503 nan 8.380 nan 0.000 0.558 84 G N -1.079 107.743 108.800 0.037 0.000 2.159 84 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.256 84 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.256 84 G C 0.851 175.770 174.900 0.031 0.000 0.977 84 G CA 0.579 45.715 45.100 0.058 0.000 0.652 84 G HN 0.979 nan 8.290 nan 0.000 0.531 85 I N -2.690 117.844 120.570 -0.061 0.000 3.001 85 I HA 0.228 4.398 4.170 -0.000 0.000 0.268 85 I C 1.898 177.938 176.117 -0.127 0.000 1.267 85 I CA 0.238 61.463 61.300 -0.124 0.000 1.472 85 I CB -0.725 37.156 38.000 -0.198 0.000 1.089 85 I HN 0.139 nan 8.210 nan 0.000 0.468 86 Y N 2.214 122.521 120.300 0.011 0.000 2.571 86 Y HA 0.379 4.929 4.550 -0.000 0.000 0.294 86 Y C 1.572 177.482 175.900 0.015 0.000 1.141 86 Y CA 0.216 58.321 58.100 0.009 0.000 1.308 86 Y CB -0.272 38.191 38.460 0.005 0.000 1.002 86 Y HN 0.308 nan 8.280 nan 0.000 0.551 87 G N 0.219 109.107 108.800 0.148 0.000 2.739 87 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 87 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 87 G C -1.115 173.833 174.900 0.080 0.000 1.478 87 G CA -0.807 44.358 45.100 0.107 0.000 1.062 87 G HN -0.060 nan 8.290 nan 0.000 0.532 88 K N 0.947 121.388 120.400 0.068 0.000 2.477 88 K HA 0.708 5.028 4.320 -0.000 0.000 0.255 88 K C -1.271 175.377 176.600 0.079 0.000 0.952 88 K CA -0.913 55.414 56.287 0.066 0.000 0.826 88 K CB 3.370 35.888 32.500 0.030 0.000 1.331 88 K HN 0.276 nan 8.250 nan 0.000 0.437 89 V N 1.389 121.367 119.914 0.107 0.000 2.531 89 V HA 0.434 4.553 4.120 -0.000 0.000 0.301 89 V C 0.130 176.317 176.094 0.155 0.000 1.034 89 V CA -0.497 61.876 62.300 0.122 0.000 0.865 89 V CB 1.206 33.114 31.823 0.143 0.000 0.995 89 V HN 1.034 nan 8.190 nan 0.000 0.424 90 A N 4.385 127.278 122.820 0.122 0.000 2.832 90 A HA -0.271 4.048 4.320 -0.000 0.000 0.280 90 A C 1.163 178.757 177.584 0.016 0.000 1.464 90 A CA 1.330 53.444 52.037 0.128 0.000 0.804 90 A CB -2.208 16.925 19.000 0.223 0.000 1.020 90 A HN 1.631 nan 8.150 nan 0.000 0.563 91 N N -1.872 116.803 118.700 -0.042 0.000 2.741 91 N HA -0.219 4.521 4.740 -0.000 0.000 0.251 91 N C -0.251 175.069 175.510 -0.317 0.000 1.112 91 N CA 1.227 54.182 53.050 -0.159 0.000 0.750 91 N CB -0.888 37.489 38.487 -0.183 0.000 1.119 91 N HN 0.904 nan 8.380 nan 0.000 0.561 92 H N 0.341 119.419 119.070 0.014 0.000 2.492 92 H HA 0.212 4.768 4.556 -0.000 0.000 0.345 92 H C 0.438 175.777 175.328 0.018 0.000 1.136 92 H CA 0.156 56.211 56.048 0.012 0.000 1.202 92 H CB 1.658 31.426 29.762 0.009 0.000 1.524 92 H HN 0.196 nan 8.280 nan 0.000 0.506 93 T N -0.538 114.091 114.554 0.124 0.000 2.900 93 T HA 0.071 4.421 4.350 -0.000 0.000 0.307 93 T C 1.643 176.402 174.700 0.098 0.000 1.065 93 T CA -0.586 61.567 62.100 0.089 0.000 1.105 93 T CB 0.795 69.701 68.868 0.064 0.000 0.979 93 T HN 0.537 nan 8.240 nan 0.000 0.544 94 M N 1.426 121.079 119.600 0.087 0.000 2.159 94 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 94 M C 2.247 178.588 176.300 0.067 0.000 1.063 94 M CA 1.326 56.673 55.300 0.079 0.000 1.110 94 M CB -0.500 32.150 32.600 0.082 0.000 1.374 94 M HN 0.627 nan 8.290 nan 0.000 0.411 95 L N 0.253 121.518 121.223 0.071 0.000 2.017 95 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 95 L C 1.999 178.907 176.870 0.064 0.000 1.073 95 L CA 2.085 56.966 54.840 0.069 0.000 0.745 95 L CB -0.449 41.654 42.059 0.074 0.000 0.894 95 L HN 0.327 nan 8.230 nan 0.000 0.432 96 D N -0.141 120.299 120.400 0.065 0.000 2.117 96 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 96 D C 2.144 178.459 176.300 0.025 0.000 0.982 96 D CA 1.365 55.398 54.000 0.055 0.000 0.828 96 D CB -0.066 40.781 40.800 0.078 0.000 0.967 96 D HN 0.386 nan 8.370 nan 0.000 0.464 97 I N -0.082 120.501 120.570 0.022 0.000 2.127 97 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 97 I C 2.474 178.582 176.117 -0.016 0.000 1.075 97 I CA 0.868 62.154 61.300 -0.023 0.000 1.334 97 I CB -0.346 37.649 38.000 -0.009 0.000 1.040 97 I HN 0.231 nan 8.210 nan 0.000 0.405 98 C N -0.042 119.264 119.300 0.009 0.000 2.440 98 C HA -0.103 4.356 4.460 -0.000 0.000 0.278 98 C C 3.173 178.166 174.990 0.004 0.000 1.295 98 C CA 1.025 60.048 59.018 0.009 0.000 1.738 98 C CB -0.926 26.825 27.740 0.018 0.000 1.987 98 C HN 0.486 nan 8.230 nan 0.000 0.492 99 S N 0.216 115.923 115.700 0.011 0.000 2.399 99 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 99 S C 1.999 176.593 174.600 -0.010 0.000 1.022 99 S CA 1.181 59.380 58.200 -0.002 0.000 0.983 99 S CB -0.232 62.987 63.200 0.033 0.000 0.803 99 S HN 0.634 nan 8.310 nan 0.000 0.480 100 R N 0.117 120.613 120.500 -0.008 0.000 2.100 100 R HA 0.227 4.567 4.340 -0.000 0.000 0.220 100 R C 2.001 178.303 176.300 0.003 0.000 1.091 100 R CA 0.836 56.928 56.100 -0.013 0.000 0.986 100 R CB -0.178 30.100 30.300 -0.037 0.000 0.888 100 R HN 0.392 nan 8.270 nan 0.000 0.444 101 I N 0.446 121.021 120.570 0.009 0.000 2.494 101 I HA -0.146 4.024 4.170 -0.000 0.000 0.250 101 I C 2.072 178.277 176.117 0.147 0.000 1.112 101 I CA 0.700 62.043 61.300 0.072 0.000 1.438 101 I CB -0.033 37.973 38.000 0.010 0.000 1.111 101 I HN 0.072 nan 8.210 nan 0.000 0.431 102 L N 0.993 122.258 121.223 0.069 0.000 2.093 102 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 102 L C -0.403 176.461 176.870 -0.011 0.000 1.085 102 L CA 1.382 56.245 54.840 0.038 0.000 0.755 102 L CB -1.913 40.144 42.059 -0.003 0.000 0.904 102 L HN 0.179 nan 8.230 nan 0.000 0.435 103 P HA -0.148 nan 4.420 nan 0.000 0.225 103 P C 1.089 178.369 177.300 -0.034 0.000 1.148 103 P CA 1.221 64.297 63.100 -0.040 0.000 0.779 103 P CB 0.026 31.703 31.700 -0.039 0.000 0.780 104 K N -1.025 119.385 120.400 0.016 0.000 2.400 104 K HA 0.213 4.533 4.320 -0.000 0.000 0.194 104 K C 0.968 177.443 176.600 -0.209 0.000 1.033 104 K CA -0.132 56.174 56.287 0.031 0.000 1.021 104 K CB 0.027 32.658 32.500 0.219 0.000 0.808 104 K HN 0.066 nan 8.250 nan 0.000 0.505 105 A N 1.356 123.912 122.820 -0.440 0.000 2.445 105 A HA 0.010 4.329 4.320 -0.000 0.000 0.242 105 A C 0.956 178.228 177.584 -0.521 0.000 1.075 105 A CA -0.269 51.170 52.037 -0.997 0.000 0.777 105 A CB 0.455 19.044 19.000 -0.686 0.000 1.013 105 A HN 0.084 nan 8.150 nan 0.000 0.493 106 Q N -0.072 119.440 119.800 -0.481 0.000 2.172 106 Q HA 0.107 4.447 4.340 -0.000 0.000 0.200 106 Q C 0.576 176.484 176.000 -0.153 0.000 0.964 106 Q CA 1.529 57.217 55.803 -0.193 0.000 0.855 106 Q CB -0.286 28.418 28.738 -0.056 0.000 0.918 106 Q HN 0.911 nan 8.270 nan 0.000 0.444 107 A N -0.458 122.204 122.820 -0.263 0.000 2.574 107 A HA 0.606 4.926 4.320 -0.000 0.000 0.297 107 A C -1.287 176.127 177.584 -0.283 0.000 1.062 107 A CA -0.602 51.241 52.037 -0.324 0.000 0.686 107 A CB 1.768 20.351 19.000 -0.695 0.000 1.285 107 A HN -0.068 nan 8.150 nan 0.000 0.403 108 V N 2.043 121.824 119.914 -0.222 0.000 2.540 108 V HA 0.527 4.647 4.120 -0.000 0.000 0.302 108 V C -0.603 175.403 176.094 -0.146 0.000 1.035 108 V CA -0.239 61.966 62.300 -0.159 0.000 0.873 108 V CB 1.575 33.329 31.823 -0.115 0.000 0.992 108 V HN 0.711 nan 8.190 nan 0.000 0.428 109 I N 3.645 124.140 120.570 -0.125 0.000 2.389 109 I HA 0.657 4.826 4.170 -0.000 0.000 0.288 109 I C 0.398 176.471 176.117 -0.074 0.000 0.999 109 I CA -0.578 60.669 61.300 -0.088 0.000 1.129 109 I CB 1.845 39.802 38.000 -0.072 0.000 1.288 109 I HN 0.694 nan 8.210 nan 0.000 0.444 110 A N 6.549 129.330 122.820 -0.065 0.000 2.269 110 A HA 0.396 4.716 4.320 -0.000 0.000 0.302 110 A C -1.210 176.364 177.584 -0.017 0.000 1.266 110 A CA -0.119 51.873 52.037 -0.075 0.000 0.894 110 A CB 0.058 18.988 19.000 -0.116 0.000 1.147 110 A HN 0.603 nan 8.150 nan 0.000 0.537 111 Y N 2.485 122.697 120.300 -0.146 0.000 2.334 111 Y HA 0.511 5.061 4.550 -0.000 0.000 0.336 111 Y C 0.469 176.340 175.900 -0.048 0.000 0.960 111 Y CA 0.254 58.305 58.100 -0.082 0.000 1.164 111 Y CB 0.960 39.379 38.460 -0.070 0.000 1.155 111 Y HN 1.563 nan 8.280 nan 0.000 0.478 112 G N 3.197 111.720 108.800 -0.463 0.000 2.697 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.686 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.686 112 G C 0.421 175.201 174.900 -0.201 0.000 1.179 112 G CA -0.380 44.514 45.100 -0.343 0.000 0.765 112 G HN 0.650 nan 8.290 nan 0.000 0.649 113 T N 0.492 114.994 114.554 -0.087 0.000 2.803 113 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 113 T C 2.601 177.340 174.700 0.064 0.000 1.052 113 T CA 2.349 64.449 62.100 -0.000 0.000 1.136 113 T CB -0.336 68.703 68.868 0.286 0.000 0.864 113 T HN 0.743 nan 8.240 nan 0.000 0.467 114 C N 1.507 120.865 119.300 0.096 0.000 2.436 114 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 114 C C 3.216 178.215 174.990 0.016 0.000 1.241 114 C CA 0.455 59.529 59.018 0.093 0.000 1.721 114 C CB -1.403 26.388 27.740 0.085 0.000 2.043 114 C HN 0.655 nan 8.230 nan 0.000 0.472 115 A N 0.908 123.702 122.820 -0.043 0.000 1.969 115 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 115 A C 2.248 179.754 177.584 -0.131 0.000 1.169 115 A CA 2.398 54.394 52.037 -0.069 0.000 0.635 115 A CB -0.970 17.980 19.000 -0.082 0.000 0.810 115 A HN 0.717 nan 8.150 nan 0.000 0.445 116 T N -3.946 110.438 114.554 -0.284 0.000 2.809 116 T HA 0.039 4.389 4.350 -0.000 0.000 0.260 116 T C 1.035 175.516 174.700 -0.364 0.000 1.039 116 T CA 1.334 63.110 62.100 -0.540 0.000 1.141 116 T CB -0.314 67.847 68.868 -1.178 0.000 0.869 116 T HN 0.268 nan 8.240 nan 0.000 0.437 117 F N 0.510 120.487 119.950 0.046 0.000 2.798 117 F HA 0.631 5.158 4.527 -0.000 0.000 0.328 117 F C 1.872 177.718 175.800 0.077 0.000 1.098 117 F CA -0.738 57.298 58.000 0.060 0.000 1.172 117 F CB 0.519 39.567 39.000 0.080 0.000 1.072 117 F HN 0.473 nan 8.300 nan 0.000 0.555 118 G N -0.198 108.723 108.800 0.201 0.000 2.424 118 G HA2 0.122 4.081 3.960 -0.000 0.000 0.207 118 G HA3 0.122 4.081 3.960 -0.000 0.000 0.207 118 G C 1.024 176.015 174.900 0.151 0.000 1.061 118 G CA 0.107 45.295 45.100 0.148 0.000 0.657 118 G HN 1.084 nan 8.290 nan 0.000 0.508 119 G N -1.121 107.833 108.800 0.257 0.000 2.569 119 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.259 119 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.259 119 G C 1.307 176.283 174.900 0.127 0.000 1.263 119 G CA 1.959 47.261 45.100 0.337 0.000 0.928 119 G HN 1.742 nan 8.290 nan 0.000 0.572 120 V N 1.594 121.447 119.914 -0.101 0.000 2.343 120 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 120 V C 2.943 178.738 176.094 -0.498 0.000 1.051 120 V CA 3.205 64.986 62.300 -0.866 0.000 1.036 120 V CB -0.483 30.793 31.823 -0.912 0.000 0.654 120 V HN 0.897 nan 8.190 nan 0.000 0.451 121 Q N 0.282 119.935 119.800 -0.246 0.000 2.436 121 Q HA 0.038 4.378 4.340 -0.000 0.000 0.209 121 Q C 1.798 177.716 176.000 -0.137 0.000 0.965 121 Q CA 1.548 57.241 55.803 -0.183 0.000 0.910 121 Q CB -0.494 28.172 28.738 -0.120 0.000 0.980 121 Q HN 0.642 nan 8.270 nan 0.000 0.491 122 A N 0.843 123.609 122.820 -0.089 0.000 2.251 122 A HA 0.501 4.821 4.320 -0.000 0.000 0.209 122 A C 1.184 178.743 177.584 -0.043 0.000 1.187 122 A CA 0.314 52.329 52.037 -0.037 0.000 0.823 122 A CB -0.205 18.814 19.000 0.032 0.000 0.846 122 A HN 0.447 nan 8.150 nan 0.000 0.486 123 A N 0.591 123.348 122.820 -0.104 0.000 2.466 123 A HA 0.351 4.670 4.320 -0.000 0.000 0.238 123 A C 0.377 177.915 177.584 -0.076 0.000 1.074 123 A CA -0.191 51.801 52.037 -0.076 0.000 0.774 123 A CB 0.025 18.930 19.000 -0.158 0.000 1.015 123 A HN 0.474 nan 8.150 nan 0.000 0.498 124 K N 1.510 121.883 120.400 -0.046 0.000 2.489 124 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 124 K C -1.643 174.919 176.600 -0.064 0.000 1.000 124 K CA -0.501 55.758 56.287 -0.047 0.000 1.012 124 K CB 0.367 32.846 32.500 -0.034 0.000 0.903 124 K HN 0.546 nan 8.250 nan 0.000 0.485 125 P HA 0.020 nan 4.420 nan 0.000 0.259 125 P C -0.885 176.377 177.300 -0.062 0.000 1.530 125 P CA -0.054 63.015 63.100 -0.052 0.000 1.022 125 P CB -0.149 31.523 31.700 -0.046 0.000 1.514 126 N N 1.502 120.153 118.700 -0.081 0.000 2.696 126 N HA -0.113 4.627 4.740 -0.000 0.000 0.256 126 N C -1.383 174.058 175.510 -0.114 0.000 1.031 126 N CA -0.254 52.742 53.050 -0.089 0.000 0.730 126 N CB 0.018 38.473 38.487 -0.053 0.000 0.894 126 N HN 0.167 nan 8.380 nan 0.000 0.544 127 P HA -0.143 nan 4.420 nan 0.000 0.220 127 P C 1.132 178.223 177.300 -0.348 0.000 1.148 127 P CA 1.590 64.565 63.100 -0.209 0.000 0.803 127 P CB -0.097 31.468 31.700 -0.224 0.000 0.782 128 T N -5.229 109.091 114.554 -0.390 0.000 3.122 128 T HA 0.376 4.726 4.350 -0.000 0.000 0.250 128 T C 1.294 175.937 174.700 -0.095 0.000 1.067 128 T CA 0.268 62.093 62.100 -0.458 0.000 0.966 128 T CB -1.071 67.536 68.868 -0.435 0.000 1.002 128 T HN 0.226 nan 8.240 nan 0.000 0.542 129 G N 1.531 110.293 108.800 -0.064 0.000 2.323 129 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.292 129 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.292 129 G C 0.253 175.160 174.900 0.012 0.000 1.040 129 G CA -0.129 44.969 45.100 -0.002 0.000 0.942 129 G HN 1.206 nan 8.290 nan 0.000 0.506 130 A N -0.368 122.447 122.820 -0.009 0.000 2.425 130 A HA 0.681 5.001 4.320 -0.000 0.000 0.249 130 A C 0.629 178.232 177.584 0.033 0.000 1.084 130 A CA 0.462 52.506 52.037 0.012 0.000 0.781 130 A CB 0.562 19.557 19.000 -0.009 0.000 1.019 130 A HN 0.552 nan 8.150 nan 0.000 0.490 131 K N 1.108 121.536 120.400 0.048 0.000 2.435 131 K HA 0.547 4.867 4.320 -0.000 0.000 0.251 131 K C 0.356 176.996 176.600 0.067 0.000 0.954 131 K CA -0.529 55.796 56.287 0.062 0.000 0.820 131 K CB 2.169 34.706 32.500 0.062 0.000 1.292 131 K HN 0.837 nan 8.250 nan 0.000 0.436 132 G N 0.132 108.983 108.800 0.086 0.000 2.636 132 G HA2 0.127 4.087 3.960 -0.000 0.000 0.246 132 G HA3 0.127 4.087 3.960 -0.000 0.000 0.246 132 G C 1.043 175.971 174.900 0.046 0.000 1.216 132 G CA -0.578 44.561 45.100 0.065 0.000 0.854 132 G HN 0.308 nan 8.290 nan 0.000 0.572 133 V N 1.134 121.056 119.914 0.013 0.000 2.287 133 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 133 V C 2.702 178.808 176.094 0.020 0.000 1.053 133 V CA 2.063 64.367 62.300 0.007 0.000 1.027 133 V CB -0.494 31.313 31.823 -0.026 0.000 0.646 133 V HN 0.653 nan 8.190 nan 0.000 0.447 134 N N 0.021 118.733 118.700 0.021 0.000 2.244 134 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 134 N C 1.645 177.189 175.510 0.057 0.000 1.016 134 N CA 1.573 54.642 53.050 0.031 0.000 0.866 134 N CB -0.450 38.058 38.487 0.035 0.000 0.980 134 N HN 0.586 nan 8.380 nan 0.000 0.430 135 D N 0.678 121.121 120.400 0.073 0.000 2.097 135 D HA 0.009 4.648 4.640 -0.000 0.000 0.197 135 D C 1.746 178.101 176.300 0.093 0.000 0.984 135 D CA 1.326 55.375 54.000 0.081 0.000 0.826 135 D CB -0.199 40.651 40.800 0.085 0.000 0.973 135 D HN 0.160 nan 8.370 nan 0.000 0.460 136 A N -0.025 122.849 122.820 0.090 0.000 1.933 136 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 136 A C 2.110 179.811 177.584 0.195 0.000 1.175 136 A CA 1.074 53.180 52.037 0.115 0.000 0.628 136 A CB -0.446 18.609 19.000 0.091 0.000 0.814 136 A HN 0.398 nan 8.150 nan 0.000 0.444 137 L N -1.583 119.714 121.223 0.123 0.000 2.910 137 L HA 0.179 4.519 4.340 -0.000 0.000 0.252 137 L C 1.642 178.493 176.870 -0.032 0.000 1.195 137 L CA -0.157 54.697 54.840 0.023 0.000 1.003 137 L CB 0.033 42.063 42.059 -0.047 0.000 1.328 137 L HN 0.293 nan 8.230 nan 0.000 0.540 138 K N 0.999 121.468 120.400 0.115 0.000 2.059 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 138 K C 1.981 178.618 176.600 0.062 0.000 1.050 138 K CA 2.513 58.851 56.287 0.085 0.000 0.927 138 K CB -0.121 32.448 32.500 0.114 0.000 0.714 138 K HN 0.645 nan 8.250 nan 0.000 0.447 139 H N -1.292 117.784 119.070 0.010 0.000 2.524 139 H HA 0.020 4.576 4.556 -0.000 0.000 0.282 139 H C 1.357 176.689 175.328 0.007 0.000 1.016 139 H CA 0.667 56.720 56.048 0.009 0.000 1.270 139 H CB -0.074 29.694 29.762 0.010 0.000 1.394 139 H HN 0.120 nan 8.280 nan 0.000 0.568 140 L N 0.262 121.217 121.223 -0.446 0.000 2.667 140 L HA 0.366 4.706 4.340 -0.000 0.000 0.232 140 L C 1.436 178.218 176.870 -0.147 0.000 1.138 140 L CA 0.298 54.955 54.840 -0.305 0.000 0.921 140 L CB 0.409 42.233 42.059 -0.391 0.000 1.180 140 L HN 0.689 nan 8.230 nan 0.000 0.487 141 G N 0.439 109.181 108.800 -0.096 0.000 2.162 141 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 141 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 141 G C 0.349 175.216 174.900 -0.055 0.000 0.976 141 G CA 0.127 45.194 45.100 -0.054 0.000 0.655 141 G HN 0.129 nan 8.290 nan 0.000 0.533 142 V N 0.643 120.514 119.914 -0.071 0.000 2.529 142 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 142 V C 0.723 176.792 176.094 -0.043 0.000 1.028 142 V CA 0.794 63.057 62.300 -0.062 0.000 1.074 142 V CB 1.153 32.936 31.823 -0.067 0.000 0.958 142 V HN 0.346 nan 8.190 nan 0.000 0.481 143 K N 4.370 124.744 120.400 -0.044 0.000 2.646 143 K HA 0.581 4.901 4.320 -0.000 0.000 0.210 143 K C -0.286 176.285 176.600 -0.048 0.000 1.020 143 K CA -0.272 55.995 56.287 -0.033 0.000 1.040 143 K CB 1.682 34.168 32.500 -0.024 0.000 1.253 143 K HN 0.764 nan 8.250 nan 0.000 0.532 144 A N 3.127 125.917 122.820 -0.051 0.000 2.401 144 A HA 0.316 4.636 4.320 -0.000 0.000 0.259 144 A C 0.273 177.820 177.584 -0.062 0.000 1.103 144 A CA -0.442 51.554 52.037 -0.068 0.000 0.789 144 A CB -0.026 18.932 19.000 -0.069 0.000 1.035 144 A HN 0.713 nan 8.150 nan 0.000 0.491 145 I N 2.644 123.172 120.570 -0.071 0.000 2.598 145 I HA -0.027 4.143 4.170 -0.000 0.000 0.284 145 I C 0.005 176.084 176.117 -0.063 0.000 1.140 145 I CA 0.115 61.383 61.300 -0.053 0.000 1.420 145 I CB 0.207 38.182 38.000 -0.043 0.000 1.387 145 I HN 0.524 nan 8.210 nan 0.000 0.553 146 N N 7.854 126.500 118.700 -0.090 0.000 2.425 146 N HA 0.456 5.196 4.740 -0.000 0.000 0.268 146 N C -0.645 174.748 175.510 -0.195 0.000 0.991 146 N CA -0.269 52.671 53.050 -0.183 0.000 0.931 146 N CB 1.618 39.953 38.487 -0.254 0.000 1.130 146 N HN 0.421 nan 8.380 nan 0.000 0.493 147 I N 1.928 122.433 120.570 -0.109 0.000 2.388 147 I HA 0.365 4.535 4.170 -0.000 0.000 0.281 147 I C 0.375 176.439 176.117 -0.088 0.000 1.046 147 I CA -0.652 60.665 61.300 0.029 0.000 1.187 147 I CB 0.990 39.188 38.000 0.329 0.000 1.351 147 I HN 0.348 nan 8.210 nan 0.000 0.472 148 A N 4.678 127.350 122.820 -0.247 0.000 2.271 148 A HA 0.962 5.281 4.320 -0.000 0.000 0.288 148 A C 0.392 178.030 177.584 0.091 0.000 1.094 148 A CA 0.060 51.983 52.037 -0.190 0.000 0.828 148 A CB 0.960 19.824 19.000 -0.225 0.000 1.091 148 A HN 0.912 nan 8.150 nan 0.000 0.493 149 G N -2.281 106.530 108.800 0.019 0.000 2.334 149 G HA2 0.311 4.270 3.960 -0.000 0.000 0.566 149 G HA3 0.311 4.270 3.960 -0.000 0.000 0.566 149 G C -0.859 174.026 174.900 -0.024 0.000 1.413 149 G CA -0.078 45.036 45.100 0.023 0.000 0.993 149 G HN 1.873 nan 8.290 nan 0.000 0.642 150 C N 3.405 122.687 119.300 -0.030 0.000 3.335 150 C HA 0.691 5.151 4.460 -0.000 0.000 0.217 150 C C -1.443 173.557 174.990 0.016 0.000 1.330 150 C CA -0.928 58.124 59.018 0.056 0.000 1.470 150 C CB -0.982 26.888 27.740 0.216 0.000 1.806 150 C HN 0.792 nan 8.230 nan 0.000 0.468 151 P HA 0.569 nan 4.420 nan 0.000 0.280 151 P C -2.924 174.380 177.300 0.007 0.000 1.272 151 P CA -1.461 61.624 63.100 -0.024 0.000 0.819 151 P CB 0.429 32.142 31.700 0.023 0.000 1.122 152 P HA 0.079 nan 4.420 nan 0.000 0.273 152 P C 0.066 177.537 177.300 0.284 0.000 1.250 152 P CA -0.240 62.914 63.100 0.090 0.000 0.793 152 P CB 0.234 31.910 31.700 -0.041 0.000 1.011 153 N N 2.072 120.931 118.700 0.266 0.000 2.452 153 N HA 0.018 4.757 4.740 -0.000 0.000 0.266 153 N C -1.384 174.231 175.510 0.175 0.000 1.209 153 N CA -1.383 51.751 53.050 0.140 0.000 0.929 153 N CB 0.344 38.692 38.487 -0.232 0.000 1.063 153 N HN 0.234 nan 8.380 nan 0.000 0.472 154 P HA -0.151 nan 4.420 nan 0.000 0.222 154 P C 1.209 178.543 177.300 0.057 0.000 1.147 154 P CA 0.885 64.096 63.100 0.184 0.000 0.790 154 P CB -0.020 31.782 31.700 0.170 0.000 0.780 155 Y N 2.196 122.416 120.300 -0.133 0.000 2.193 155 Y HA -0.233 4.317 4.550 -0.000 0.000 0.285 155 Y C 1.900 177.552 175.900 -0.413 0.000 1.166 155 Y CA 1.835 59.797 58.100 -0.229 0.000 1.181 155 Y CB -0.710 37.590 38.460 -0.267 0.000 0.976 155 Y HN -0.089 nan 8.280 nan 0.000 0.520 156 N N 0.048 118.547 118.700 -0.335 0.000 2.354 156 N HA -0.111 4.629 4.740 -0.000 0.000 0.179 156 N C 1.705 177.040 175.510 -0.292 0.000 1.021 156 N CA 1.088 53.660 53.050 -0.797 0.000 0.887 156 N CB -0.453 37.750 38.487 -0.474 0.000 0.974 156 N HN 0.402 nan 8.380 nan 0.000 0.437 157 L N 0.719 121.898 121.223 -0.074 0.000 2.023 157 L HA 0.010 4.349 4.340 -0.000 0.000 0.205 157 L C 1.928 178.743 176.870 -0.092 0.000 1.073 157 L CA 1.246 56.038 54.840 -0.080 0.000 0.745 157 L CB -0.615 41.239 42.059 -0.342 0.000 0.900 157 L HN -0.142 nan 8.230 nan 0.000 0.435 158 V N 0.222 120.056 119.914 -0.134 0.000 2.343 158 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 158 V C 2.610 178.654 176.094 -0.082 0.000 1.051 158 V CA 1.741 63.978 62.300 -0.105 0.000 1.036 158 V CB -1.615 30.133 31.823 -0.125 0.000 0.654 158 V HN 0.633 nan 8.190 nan 0.000 0.451 159 G N -0.620 108.076 108.800 -0.173 0.000 2.422 159 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 159 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 159 G C 1.693 176.739 174.900 0.244 0.000 1.146 159 G CA 1.523 46.630 45.100 0.012 0.000 0.769 159 G HN 0.471 nan 8.290 nan 0.000 0.547 160 T N 1.202 115.915 114.554 0.265 0.000 2.737 160 T HA -0.013 4.337 4.350 -0.000 0.000 0.265 160 T C 2.400 177.238 174.700 0.230 0.000 1.038 160 T CA 0.882 63.146 62.100 0.273 0.000 1.144 160 T CB -0.141 68.870 68.868 0.239 0.000 0.866 160 T HN 0.233 nan 8.240 nan 0.000 0.434 161 I N 0.825 121.486 120.570 0.150 0.000 2.179 161 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 161 I C 2.473 178.706 176.117 0.194 0.000 1.088 161 I CA 0.931 62.330 61.300 0.165 0.000 1.357 161 I CB -0.435 37.616 38.000 0.086 0.000 1.051 161 I HN 0.079 nan 8.210 nan 0.000 0.409 162 V N 0.207 120.201 119.914 0.134 0.000 2.332 162 V HA -0.339 3.781 4.120 -0.000 0.000 0.248 162 V C 2.282 178.453 176.094 0.127 0.000 1.055 162 V CA 2.095 64.453 62.300 0.096 0.000 1.038 162 V CB -0.813 31.040 31.823 0.049 0.000 0.651 162 V HN 0.418 nan 8.190 nan 0.000 0.450 163 Y N -0.143 120.202 120.300 0.076 0.000 2.145 163 Y HA -0.329 4.221 4.550 -0.000 0.000 0.286 163 Y C 2.481 178.428 175.900 0.079 0.000 1.145 163 Y CA 2.118 60.258 58.100 0.066 0.000 1.148 163 Y CB -0.603 37.904 38.460 0.078 0.000 0.981 163 Y HN 0.350 nan 8.280 nan 0.000 0.507 164 Y N 0.349 120.795 120.300 0.244 0.000 2.165 164 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 164 Y C 2.032 177.949 175.900 0.030 0.000 1.155 164 Y CA 1.976 60.160 58.100 0.141 0.000 1.164 164 Y CB -0.618 37.912 38.460 0.117 0.000 0.978 164 Y HN 0.180 nan 8.280 nan 0.000 0.513 165 L N 0.219 121.404 121.223 -0.064 0.000 2.201 165 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 165 L C 2.553 179.303 176.870 -0.199 0.000 1.105 165 L CA 1.722 56.459 54.840 -0.172 0.000 0.775 165 L CB -0.496 41.550 42.059 -0.022 0.000 0.913 165 L HN 0.180 nan 8.230 nan 0.000 0.440 166 K N 0.135 120.427 120.400 -0.179 0.000 2.076 166 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 166 K C 1.506 177.954 176.600 -0.254 0.000 1.051 166 K CA 1.201 57.369 56.287 -0.199 0.000 0.949 166 K CB 0.196 32.575 32.500 -0.201 0.000 0.726 166 K HN 0.305 nan 8.250 nan 0.000 0.443 167 N N 0.450 118.948 118.700 -0.336 0.000 2.220 167 N HA 0.035 4.775 4.740 -0.000 0.000 0.195 167 N C -0.519 174.852 175.510 -0.233 0.000 1.123 167 N CA 0.176 53.036 53.050 -0.317 0.000 0.874 167 N CB 0.792 38.966 38.487 -0.521 0.000 0.995 167 N HN 0.119 nan 8.380 nan 0.000 0.498 168 K N -0.078 120.116 120.400 -0.343 0.000 3.160 168 K HA -0.177 4.143 4.320 -0.000 0.000 0.280 168 K C -0.546 175.962 176.600 -0.152 0.000 1.154 168 K CA 0.592 56.638 56.287 -0.401 0.000 0.822 168 K CB -1.245 31.112 32.500 -0.238 0.000 1.239 168 K HN 0.349 nan 8.250 nan 0.000 0.489 169 A N -0.565 122.270 122.820 0.024 0.000 2.612 169 A HA 0.801 5.120 4.320 -0.000 0.000 0.293 169 A C -0.829 177.028 177.584 0.455 0.000 1.075 169 A CA -0.255 51.934 52.037 0.254 0.000 0.680 169 A CB 1.318 20.416 19.000 0.164 0.000 1.279 169 A HN 0.349 nan 8.150 nan 0.000 0.411 170 A N 1.737 124.755 122.820 0.331 0.000 2.425 170 A HA 0.674 4.994 4.320 -0.000 0.000 0.242 170 A C -1.895 175.772 177.584 0.138 0.000 1.077 170 A CA -0.869 51.304 52.037 0.228 0.000 0.781 170 A CB -0.546 18.505 19.000 0.084 0.000 1.020 170 A HN 0.649 nan 8.150 nan 0.000 0.494 171 P HA 0.117 nan 4.420 nan 0.000 0.277 171 P C -0.303 176.844 177.300 -0.254 0.000 1.276 171 P CA -0.559 62.131 63.100 -0.684 0.000 0.788 171 P CB 0.360 31.401 31.700 -1.098 0.000 1.114 172 E N -0.036 120.034 120.200 -0.217 0.000 2.465 172 E HA 0.098 4.448 4.350 -0.000 0.000 0.260 172 E C -0.963 175.582 176.600 -0.093 0.000 0.980 172 E CA -0.177 56.160 56.400 -0.105 0.000 0.927 172 E CB 0.074 29.724 29.700 -0.083 0.000 0.934 172 E HN 0.146 nan 8.360 nan 0.000 0.459 173 L N 4.474 125.670 121.223 -0.046 0.000 2.342 173 L HA 0.274 4.614 4.340 -0.000 0.000 0.271 173 L C 0.046 176.912 176.870 -0.006 0.000 1.008 173 L CA -0.588 54.238 54.840 -0.023 0.000 0.818 173 L CB 1.483 43.532 42.059 -0.017 0.000 1.296 173 L HN 0.705 nan 8.230 nan 0.000 0.427 174 D N -0.423 119.983 120.400 0.009 0.000 2.478 174 D HA 0.114 4.754 4.640 -0.000 0.000 0.274 174 D C 0.922 177.229 176.300 0.012 0.000 1.234 174 D CA 0.112 54.122 54.000 0.016 0.000 1.069 174 D CB 0.281 41.104 40.800 0.037 0.000 1.113 174 D HN 0.422 nan 8.370 nan 0.000 0.571 175 S N -1.415 114.292 115.700 0.011 0.000 2.561 175 S HA -0.045 4.425 4.470 -0.000 0.000 0.225 175 S C 1.249 175.857 174.600 0.013 0.000 0.977 175 S CA 0.015 58.220 58.200 0.008 0.000 0.926 175 S CB -0.393 62.807 63.200 0.001 0.000 0.769 175 S HN 0.352 nan 8.310 nan 0.000 0.533 176 L N 1.390 122.627 121.223 0.024 0.000 2.741 176 L HA 0.459 4.798 4.340 -0.000 0.000 0.237 176 L C 0.559 177.490 176.870 0.102 0.000 1.178 176 L CA -0.022 54.864 54.840 0.076 0.000 0.973 176 L CB -1.359 40.749 42.059 0.081 0.000 1.255 176 L HN 0.199 nan 8.230 nan 0.000 0.498 177 N N 0.280 119.002 118.700 0.037 0.000 2.782 177 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 177 N C 0.029 175.520 175.510 -0.032 0.000 1.101 177 N CA 0.644 53.699 53.050 0.008 0.000 0.764 177 N CB -0.596 37.898 38.487 0.012 0.000 1.122 177 N HN 0.350 nan 8.380 nan 0.000 0.561 178 R N 0.141 120.605 120.500 -0.059 0.000 2.428 178 R HA 0.440 4.779 4.340 -0.000 0.000 0.294 178 R C -2.424 173.897 176.300 0.034 0.000 1.000 178 R CA -1.723 54.287 56.100 -0.150 0.000 0.960 178 R CB 0.780 30.792 30.300 -0.481 0.000 1.076 178 R HN -0.003 nan 8.270 nan 0.000 0.475 179 P HA -0.057 nan 4.420 nan 0.000 0.263 179 P C 0.738 178.110 177.300 0.121 0.000 1.195 179 P CA 0.317 63.478 63.100 0.102 0.000 0.762 179 P CB 0.741 32.499 31.700 0.097 0.000 0.799 180 T N 0.569 115.113 114.554 -0.017 0.000 2.929 180 T HA -0.212 4.138 4.350 -0.000 0.000 0.271 180 T C 1.435 176.065 174.700 -0.117 0.000 1.085 180 T CA 1.163 63.254 62.100 -0.016 0.000 1.125 180 T CB -0.895 67.950 68.868 -0.039 0.000 0.874 180 T HN 0.445 nan 8.240 nan 0.000 0.494 181 M N -1.272 118.129 119.600 -0.332 0.000 2.460 181 M HA 0.231 4.711 4.480 -0.000 0.000 0.263 181 M C 0.986 176.985 176.300 -0.501 0.000 1.071 181 M CA 1.349 56.357 55.300 -0.486 0.000 1.096 181 M CB -0.609 31.569 32.600 -0.704 0.000 1.408 181 M HN 0.185 nan 8.290 nan 0.000 0.463 182 F N -1.016 118.919 119.950 -0.026 0.000 2.711 182 F HA 0.342 4.869 4.527 -0.000 0.000 0.296 182 F C 0.848 176.390 175.800 -0.429 0.000 1.096 182 F CA -0.293 57.562 58.000 -0.243 0.000 1.280 182 F CB 0.020 38.798 39.000 -0.371 0.000 1.060 182 F HN -0.037 nan 8.300 nan 0.000 0.608 183 F N -0.472 119.555 119.950 0.127 0.000 2.668 183 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 183 F C 1.947 177.767 175.800 0.033 0.000 1.106 183 F CA -0.209 57.843 58.000 0.086 0.000 1.289 183 F CB -0.036 39.026 39.000 0.104 0.000 1.006 183 F HN -0.041 nan 8.300 nan 0.000 0.535 184 G N -0.484 108.379 108.800 0.104 0.000 2.813 184 G HA2 0.045 4.005 3.960 -0.000 0.000 0.209 184 G HA3 0.045 4.005 3.960 -0.000 0.000 0.209 184 G C 0.515 175.434 174.900 0.033 0.000 1.150 184 G CA 0.188 45.323 45.100 0.058 0.000 0.785 184 G HN 0.262 nan 8.290 nan 0.000 0.535 185 Q N 0.320 120.131 119.800 0.018 0.000 2.377 185 Q HA 0.402 4.742 4.340 -0.000 0.000 0.271 185 Q C -0.258 175.748 176.000 0.011 0.000 1.077 185 Q CA -0.668 55.134 55.803 -0.002 0.000 0.820 185 Q CB 2.014 30.727 28.738 -0.041 0.000 1.347 185 Q HN 0.215 nan 8.270 nan 0.000 0.444 186 T N -2.088 112.479 114.554 0.021 0.000 2.900 186 T HA 0.079 4.428 4.350 -0.000 0.000 0.307 186 T C 1.344 176.052 174.700 0.012 0.000 1.065 186 T CA -0.634 61.491 62.100 0.040 0.000 1.105 186 T CB 0.633 69.545 68.868 0.072 0.000 0.979 186 T HN 0.342 nan 8.240 nan 0.000 0.544 187 V N 1.737 121.669 119.914 0.030 0.000 2.282 187 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 187 V C 2.506 178.624 176.094 0.041 0.000 1.057 187 V CA 2.572 64.871 62.300 -0.002 0.000 1.032 187 V CB -1.339 30.537 31.823 0.088 0.000 0.645 187 V HN 1.118 nan 8.190 nan 0.000 0.447 188 H N 1.225 120.290 119.070 -0.007 0.000 2.352 188 H HA -0.209 4.347 4.556 -0.000 0.000 0.299 188 H C 2.311 177.592 175.328 -0.077 0.000 1.097 188 H CA 2.140 58.165 56.048 -0.038 0.000 1.311 188 H CB -0.144 29.551 29.762 -0.110 0.000 1.377 188 H HN 0.717 nan 8.280 nan 0.000 0.504 189 E N -0.153 119.977 120.200 -0.117 0.000 2.338 189 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 189 E C 1.396 177.896 176.600 -0.166 0.000 1.007 189 E CA 1.083 57.371 56.400 -0.186 0.000 0.849 189 E CB -0.080 29.574 29.700 -0.077 0.000 0.774 189 E HN 0.659 nan 8.360 nan 0.000 0.506 190 Q N 0.136 119.848 119.800 -0.146 0.000 2.282 190 Q HA 0.164 4.504 4.340 -0.000 0.000 0.206 190 Q C 0.021 175.944 176.000 -0.128 0.000 0.878 190 Q CA -0.309 55.401 55.803 -0.155 0.000 0.944 190 Q CB 0.878 29.490 28.738 -0.210 0.000 1.100 190 Q HN 0.229 nan 8.270 nan 0.000 0.509 191 C N 1.924 121.181 119.300 -0.072 0.000 2.527 191 C HA 0.249 4.709 4.460 -0.000 0.000 0.396 191 C C -1.174 173.878 174.990 0.102 0.000 1.289 191 C CA -1.855 57.231 59.018 0.113 0.000 2.047 191 C CB 0.583 28.447 27.740 0.207 0.000 2.568 191 C HN 0.313 nan 8.230 nan 0.000 0.573 192 P HA -0.049 nan 4.420 nan 0.000 0.225 192 P C 0.923 178.296 177.300 0.121 0.000 1.148 192 P CA 1.252 64.432 63.100 0.133 0.000 0.779 192 P CB -0.099 31.709 31.700 0.180 0.000 0.780 193 R N -1.135 119.470 120.500 0.176 0.000 2.310 193 R HA 0.133 4.473 4.340 -0.000 0.000 0.202 193 R C 1.777 178.163 176.300 0.144 0.000 0.933 193 R CA -0.219 56.011 56.100 0.217 0.000 1.054 193 R CB -0.658 29.807 30.300 0.276 0.000 0.985 193 R HN 0.143 nan 8.270 nan 0.000 0.489 194 L N 2.300 123.540 121.223 0.029 0.000 2.043 194 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 194 L C -1.001 175.871 176.870 0.004 0.000 1.075 194 L CA 2.023 56.832 54.840 -0.051 0.000 0.752 194 L CB -0.712 41.225 42.059 -0.204 0.000 0.891 194 L HN 0.022 nan 8.230 nan 0.000 0.432 195 P HA -0.140 nan 4.420 nan 0.000 0.218 195 P C 1.291 178.455 177.300 -0.227 0.000 1.149 195 P CA 1.492 64.491 63.100 -0.168 0.000 0.817 195 P CB -0.239 31.301 31.700 -0.267 0.000 0.785 196 H N -1.859 117.122 119.070 -0.148 0.000 2.357 196 H HA -0.078 4.478 4.556 -0.000 0.000 0.301 196 H C 1.957 177.086 175.328 -0.332 0.000 1.082 196 H CA 1.087 56.931 56.048 -0.340 0.000 1.342 196 H CB -1.144 28.396 29.762 -0.370 0.000 1.389 196 H HN 0.121 nan 8.280 nan 0.000 0.511 197 F N 2.425 122.310 119.950 -0.108 0.000 2.091 197 F HA -0.251 4.276 4.527 -0.000 0.000 0.299 197 F C 1.871 177.602 175.800 -0.114 0.000 1.103 197 F CA 1.766 59.732 58.000 -0.055 0.000 1.228 197 F CB -0.124 39.009 39.000 0.223 0.000 0.984 197 F HN -0.013 nan 8.300 nan 0.000 0.477 198 D N 0.275 120.750 120.400 0.125 0.000 2.178 198 D HA -0.109 4.530 4.640 -0.000 0.000 0.201 198 D C 2.108 178.316 176.300 -0.152 0.000 0.980 198 D CA 1.407 55.414 54.000 0.013 0.000 0.842 198 D CB -0.505 40.320 40.800 0.042 0.000 0.948 198 D HN 0.384 nan 8.370 nan 0.000 0.472 199 A N -0.371 122.312 122.820 -0.228 0.000 2.238 199 A HA 0.400 4.720 4.320 -0.000 0.000 0.208 199 A C 1.656 179.025 177.584 -0.357 0.000 1.177 199 A CA 0.898 52.775 52.037 -0.267 0.000 0.804 199 A CB -0.346 18.481 19.000 -0.289 0.000 0.823 199 A HN 0.223 nan 8.150 nan 0.000 0.482 200 G N -0.154 108.340 108.800 -0.511 0.000 2.221 200 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.265 200 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.265 200 G C -0.243 174.124 174.900 -0.889 0.000 1.041 200 G CA 0.388 45.095 45.100 -0.655 0.000 0.807 200 G HN 0.653 nan 8.290 nan 0.000 0.502 201 E N -0.202 119.356 120.200 -1.070 0.000 2.042 201 E HA 0.498 4.847 4.350 -0.000 0.000 0.260 201 E C -0.451 175.725 176.600 -0.707 0.000 0.975 201 E CA -0.445 55.339 56.400 -1.026 0.000 0.799 201 E CB 0.366 29.083 29.700 -1.638 0.000 1.131 201 E HN 0.288 nan 8.360 nan 0.000 0.423 202 F N 1.042 121.129 119.950 0.229 0.000 2.469 202 F HA 0.452 4.979 4.527 -0.000 0.000 0.332 202 F C 0.606 176.600 175.800 0.323 0.000 1.103 202 F CA -1.287 56.868 58.000 0.259 0.000 0.979 202 F CB 1.276 40.373 39.000 0.161 0.000 1.137 202 F HN 0.272 nan 8.300 nan 0.000 0.463 203 A N 4.514 127.559 122.820 0.376 0.000 2.492 203 A HA 0.351 4.671 4.320 -0.000 0.000 0.254 203 A C -1.651 175.961 177.584 0.045 0.000 1.091 203 A CA -0.929 51.181 52.037 0.122 0.000 0.768 203 A CB -0.157 18.844 19.000 0.001 0.000 1.028 203 A HN 0.594 nan 8.150 nan 0.000 0.498 204 P HA 0.037 nan 4.420 nan 0.000 0.235 204 P C 0.121 177.348 177.300 -0.121 0.000 1.177 204 P CA 1.016 64.095 63.100 -0.034 0.000 0.785 204 P CB 0.205 31.897 31.700 -0.013 0.000 0.885 205 S N -2.382 113.207 115.700 -0.186 0.000 2.587 205 S HA 0.362 4.831 4.470 -0.000 0.000 0.269 205 S C 0.084 174.516 174.600 -0.281 0.000 1.154 205 S CA -0.633 57.428 58.200 -0.232 0.000 0.824 205 S CB -0.133 63.011 63.200 -0.093 0.000 1.118 205 S HN -0.231 nan 8.310 nan 0.000 0.462 206 F N 1.856 121.782 119.950 -0.038 0.000 2.407 206 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 206 F C 2.594 178.369 175.800 -0.042 0.000 1.097 206 F CA 1.201 59.179 58.000 -0.038 0.000 1.422 206 F CB -0.008 38.965 39.000 -0.045 0.000 1.067 206 F HN 0.826 nan 8.300 nan 0.000 0.539 207 E N 0.780 121.039 120.200 0.098 0.000 2.442 207 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 207 E C 0.702 177.292 176.600 -0.016 0.000 1.030 207 E CA 0.468 56.891 56.400 0.039 0.000 0.869 207 E CB -0.682 29.032 29.700 0.023 0.000 0.857 207 E HN 0.322 nan 8.360 nan 0.000 0.505 208 S N 1.064 116.733 115.700 -0.051 0.000 2.579 208 S HA 0.058 4.528 4.470 -0.000 0.000 0.275 208 S C 0.917 175.435 174.600 -0.137 0.000 1.345 208 S CA -0.538 57.601 58.200 -0.103 0.000 1.031 208 S CB 1.343 64.462 63.200 -0.136 0.000 0.892 208 S HN -0.039 nan 8.310 nan 0.000 0.529 209 E N 1.824 121.918 120.200 -0.176 0.000 2.153 209 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 209 E C 1.759 178.144 176.600 -0.358 0.000 0.988 209 E CA 1.321 57.593 56.400 -0.215 0.000 0.811 209 E CB -0.463 29.118 29.700 -0.198 0.000 0.746 209 E HN 0.835 nan 8.360 nan 0.000 0.466 210 E N 1.078 120.977 120.200 -0.501 0.000 2.077 210 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 210 E C 1.988 178.336 176.600 -0.420 0.000 0.989 210 E CA 1.335 57.233 56.400 -0.837 0.000 0.800 210 E CB -0.317 28.897 29.700 -0.810 0.000 0.746 210 E HN 0.275 nan 8.360 nan 0.000 0.452 211 A N 1.018 123.716 122.820 -0.204 0.000 1.902 211 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 211 A C 2.142 179.697 177.584 -0.048 0.000 1.181 211 A CA 1.733 53.730 52.037 -0.067 0.000 0.623 211 A CB -0.501 18.486 19.000 -0.022 0.000 0.818 211 A HN 0.138 nan 8.150 nan 0.000 0.443 212 R N 0.092 120.542 120.500 -0.084 0.000 2.105 212 R HA -0.134 4.206 4.340 -0.000 0.000 0.239 212 R C 1.510 177.783 176.300 -0.045 0.000 1.135 212 R CA 1.827 57.896 56.100 -0.052 0.000 0.967 212 R CB -0.211 30.049 30.300 -0.066 0.000 0.861 212 R HN 0.465 nan 8.270 nan 0.000 0.442 213 K N -0.881 119.455 120.400 -0.107 0.000 2.487 213 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 213 K C 0.594 177.250 176.600 0.093 0.000 1.027 213 K CA 0.594 56.861 56.287 -0.032 0.000 1.054 213 K CB 0.508 32.930 32.500 -0.131 0.000 0.824 213 K HN 0.519 nan 8.250 nan 0.000 0.510 214 G N 1.231 110.073 108.800 0.070 0.000 2.137 214 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.237 214 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.237 214 G C -0.348 174.635 174.900 0.138 0.000 1.002 214 G CA -0.408 44.771 45.100 0.131 0.000 0.702 214 G HN 0.136 nan 8.290 nan 0.000 0.515 215 W N -0.545 120.566 121.300 -0.315 0.000 2.079 215 W HA 0.555 5.215 4.660 -0.000 0.000 0.354 215 W C 1.547 178.014 176.519 -0.087 0.000 1.302 215 W CA -0.955 56.115 57.345 -0.457 0.000 1.281 215 W CB -0.163 29.088 29.460 -0.349 0.000 1.165 215 W HN 0.466 nan 8.180 nan 0.000 0.603 216 C N 3.263 122.687 119.300 0.207 0.000 2.679 216 C HA 0.139 4.599 4.460 -0.000 0.000 0.417 216 C C 1.439 176.674 174.990 0.408 0.000 1.302 216 C CA -0.318 58.914 59.018 0.355 0.000 1.973 216 C CB -0.914 27.099 27.740 0.456 0.000 2.715 216 C HN 0.566 nan 8.230 nan 0.000 0.628 217 L N 4.998 126.428 121.223 0.345 0.000 2.653 217 L HA 0.099 4.439 4.340 -0.000 0.000 0.231 217 L C 1.453 178.461 176.870 0.230 0.000 1.153 217 L CA 0.084 55.059 54.840 0.225 0.000 0.933 217 L CB -0.794 41.354 42.059 0.149 0.000 1.175 217 L HN 0.904 nan 8.230 nan 0.000 0.473 218 Y N 1.599 122.057 120.300 0.262 0.000 2.165 218 Y HA -0.326 4.224 4.550 -0.000 0.000 0.286 218 Y C 2.531 178.403 175.900 -0.046 0.000 1.155 218 Y CA 2.149 60.324 58.100 0.125 0.000 1.164 218 Y CB 0.205 38.784 38.460 0.199 0.000 0.978 218 Y HN 0.284 nan 8.280 nan 0.000 0.513 219 E N -0.592 119.584 120.200 -0.040 0.000 2.268 219 E HA -0.145 4.205 4.350 -0.000 0.000 0.195 219 E C 1.141 177.664 176.600 -0.128 0.000 0.995 219 E CA 0.571 56.884 56.400 -0.144 0.000 0.836 219 E CB -0.078 29.568 29.700 -0.090 0.000 0.763 219 E HN 0.360 nan 8.360 nan 0.000 0.491 220 L N -0.281 120.879 121.223 -0.106 0.000 2.629 220 L HA 0.266 4.606 4.340 -0.000 0.000 0.230 220 L C 1.322 178.203 176.870 0.019 0.000 1.151 220 L CA 1.171 55.956 54.840 -0.091 0.000 0.924 220 L CB 0.287 42.150 42.059 -0.327 0.000 1.137 220 L HN 0.326 nan 8.230 nan 0.000 0.457 221 G N -1.944 106.786 108.800 -0.116 0.000 2.184 221 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.206 221 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.206 221 G C 0.523 175.335 174.900 -0.147 0.000 0.995 221 G CA -0.083 44.935 45.100 -0.137 0.000 0.651 221 G HN 0.297 nan 8.290 nan 0.000 0.511 222 C N 2.086 121.325 119.300 -0.102 0.000 2.590 222 C HA 0.464 4.924 4.460 -0.000 0.000 0.411 222 C C 1.612 176.606 174.990 0.006 0.000 1.420 222 C CA 0.399 59.423 59.018 0.010 0.000 1.643 222 C CB 0.111 27.932 27.740 0.137 0.000 2.528 222 C HN 0.352 nan 8.230 nan 0.000 0.606 223 K N 4.254 124.680 120.400 0.044 0.000 2.387 223 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 223 K C 1.890 178.538 176.600 0.080 0.000 1.022 223 K CA 0.700 57.017 56.287 0.052 0.000 1.128 223 K CB -0.400 32.129 32.500 0.049 0.000 0.853 223 K HN 0.991 nan 8.250 nan 0.000 0.523 224 G N 2.922 111.800 108.800 0.130 0.000 2.505 224 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 224 G C -1.050 173.911 174.900 0.102 0.000 1.145 224 G CA 0.614 45.815 45.100 0.168 0.000 0.761 224 G HN 0.285 nan 8.290 nan 0.000 0.571 225 P HA 0.015 nan 4.420 nan 0.000 0.225 225 P C 1.395 178.682 177.300 -0.023 0.000 1.148 225 P CA 1.352 64.345 63.100 -0.178 0.000 0.779 225 P CB 0.042 31.543 31.700 -0.332 0.000 0.780 226 V N -6.645 113.283 119.914 0.024 0.000 3.159 226 V HA 0.335 4.455 4.120 -0.000 0.000 0.333 226 V C 0.061 176.176 176.094 0.035 0.000 1.424 226 V CA -0.109 62.209 62.300 0.030 0.000 1.125 226 V CB -0.368 31.475 31.823 0.034 0.000 1.075 226 V HN -0.188 nan 8.190 nan 0.000 0.482 227 T N 3.829 118.412 114.554 0.048 0.000 2.812 227 T HA 0.660 5.009 4.350 -0.000 0.000 0.282 227 T C -0.423 174.325 174.700 0.079 0.000 0.990 227 T CA -0.254 61.878 62.100 0.053 0.000 0.960 227 T CB 1.690 70.581 68.868 0.039 0.000 0.948 227 T HN 0.118 nan 8.240 nan 0.000 0.438 228 M N 3.882 123.553 119.600 0.117 0.000 2.080 228 M HA 0.491 4.970 4.480 -0.000 0.000 0.350 228 M C 0.109 176.558 176.300 0.248 0.000 1.173 228 M CA -0.305 55.097 55.300 0.170 0.000 1.052 228 M CB -0.127 32.606 32.600 0.221 0.000 1.577 228 M HN 0.724 nan 8.290 nan 0.000 0.455 229 N N 1.556 120.307 118.700 0.084 0.000 3.185 229 N HA 0.244 4.984 4.740 -0.000 0.000 0.238 229 N C -0.771 174.623 175.510 -0.193 0.000 1.451 229 N CA -0.520 52.492 53.050 -0.062 0.000 0.888 229 N CB 1.655 40.167 38.487 0.042 0.000 1.413 229 N HN 0.757 nan 8.380 nan 0.000 0.511 230 N N -0.255 118.259 118.700 -0.309 0.000 2.273 230 N HA 0.178 4.918 4.740 -0.000 0.000 0.231 230 N C 0.381 175.637 175.510 -0.423 0.000 1.134 230 N CA -0.417 52.436 53.050 -0.328 0.000 0.856 230 N CB 0.082 38.392 38.487 -0.294 0.000 1.068 230 N HN 0.310 nan 8.380 nan 0.000 0.510 231 C N 0.986 120.052 119.300 -0.390 0.000 2.413 231 C HA -0.024 4.436 4.460 -0.000 0.000 0.276 231 C C -0.223 174.257 174.990 -0.850 0.000 1.248 231 C CA 0.640 59.387 59.018 -0.452 0.000 1.742 231 C CB -1.344 26.392 27.740 -0.005 0.000 2.017 231 C HN 0.457 nan 8.230 nan 0.000 0.481 232 P HA -0.072 nan 4.420 nan 0.000 0.225 232 P C 1.465 178.356 177.300 -0.681 0.000 1.156 232 P CA 1.339 63.590 63.100 -1.414 0.000 0.787 232 P CB -0.106 30.927 31.700 -1.112 0.000 0.802 233 K N -0.246 119.842 120.400 -0.521 0.000 2.029 233 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 233 K C 1.711 178.082 176.600 -0.382 0.000 1.042 233 K CA 1.044 57.112 56.287 -0.364 0.000 0.949 233 K CB -0.181 32.135 32.500 -0.306 0.000 0.740 233 K HN -0.123 nan 8.250 nan 0.000 0.442 234 I N 1.550 121.827 120.570 -0.487 0.000 2.703 234 I HA -0.016 4.154 4.170 -0.000 0.000 0.259 234 I C 0.402 176.231 176.117 -0.480 0.000 1.151 234 I CA 0.768 61.732 61.300 -0.560 0.000 1.470 234 I CB -0.920 36.615 38.000 -0.775 0.000 1.112 234 I HN 0.294 nan 8.210 nan 0.000 0.437 235 K N -0.395 119.708 120.400 -0.496 0.000 1.016 235 K HA -0.233 4.087 4.320 -0.000 0.000 0.786 235 K C -0.862 175.421 176.600 -0.528 0.000 1.947 235 K CA 0.779 56.871 56.287 -0.324 0.000 1.330 235 K CB -0.903 31.552 32.500 -0.076 0.000 2.468 235 K HN -0.035 nan 8.250 nan 0.000 0.366 236 F N 0.592 120.534 119.950 -0.013 0.000 2.508 236 F HA 0.278 4.805 4.527 -0.000 0.000 0.325 236 F C 0.660 176.436 175.800 -0.040 0.000 1.090 236 F CA -0.328 57.662 58.000 -0.017 0.000 0.945 236 F CB 1.653 40.669 39.000 0.026 0.000 1.156 236 F HN 0.674 nan 8.300 nan 0.000 0.463 237 N N 1.059 119.820 118.700 0.102 0.000 2.714 237 N HA -0.283 4.456 4.740 -0.000 0.000 0.250 237 N C -0.218 175.224 175.510 -0.113 0.000 1.117 237 N CA 0.820 53.878 53.050 0.012 0.000 0.719 237 N CB -1.265 37.261 38.487 0.065 0.000 1.081 237 N HN 0.640 nan 8.380 nan 0.000 0.557 238 Q N -3.863 115.816 119.800 -0.201 0.000 2.481 238 Q HA -0.233 4.107 4.340 -0.000 0.000 0.258 238 Q C 0.845 176.757 176.000 -0.148 0.000 0.961 238 Q CA 1.920 57.547 55.803 -0.293 0.000 1.121 238 Q CB -2.271 26.119 28.738 -0.580 0.000 1.503 238 Q HN 0.684 nan 8.270 nan 0.000 0.544 239 T N -3.313 111.212 114.554 -0.048 0.000 3.172 239 T HA 0.253 4.602 4.350 -0.000 0.000 0.261 239 T C -0.451 174.295 174.700 0.076 0.000 0.854 239 T CA 0.597 62.700 62.100 0.005 0.000 0.848 239 T CB 0.289 69.157 68.868 -0.000 0.000 1.267 239 T HN 0.245 nan 8.240 nan 0.000 0.581 240 N N 0.157 118.946 118.700 0.149 0.000 3.116 240 N HA 0.550 5.290 4.740 -0.000 0.000 0.244 240 N C -2.181 173.580 175.510 0.418 0.000 1.485 240 N CA -0.438 52.744 53.050 0.219 0.000 0.884 240 N CB 1.672 40.228 38.487 0.114 0.000 1.415 240 N HN 0.317 nan 8.380 nan 0.000 0.524 241 W N -0.292 121.085 121.300 0.129 0.000 3.066 241 W HA 0.462 5.121 4.660 -0.000 0.000 0.330 241 W C -2.577 174.000 176.519 0.097 0.000 1.253 241 W CA -1.069 56.394 57.345 0.196 0.000 1.187 241 W CB -0.479 29.125 29.460 0.240 0.000 1.434 241 W HN 0.325 nan 8.180 nan 0.000 0.572 242 P HA -0.226 nan 4.420 nan 0.000 0.215 242 P C 1.835 178.841 177.300 -0.490 0.000 1.163 242 P CA 2.569 65.538 63.100 -0.218 0.000 0.894 242 P CB 0.258 31.924 31.700 -0.057 0.000 0.791 243 V N -0.027 119.229 119.914 -1.096 0.000 2.427 243 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 243 V C 1.710 177.406 176.094 -0.663 0.000 1.051 243 V CA 2.009 63.809 62.300 -0.833 0.000 1.048 243 V CB -1.191 30.074 31.823 -0.930 0.000 0.666 243 V HN 0.095 nan 8.190 nan 0.000 0.456 244 D N 0.428 120.241 120.400 -0.979 0.000 2.310 244 D HA -0.013 4.627 4.640 -0.000 0.000 0.212 244 D C 1.842 178.021 176.300 -0.202 0.000 0.965 244 D CA 1.200 54.968 54.000 -0.386 0.000 0.879 244 D CB -0.041 40.618 40.800 -0.236 0.000 0.921 244 D HN 0.470 nan 8.370 nan 0.000 0.510 245 A N -0.504 122.183 122.820 -0.220 0.000 2.278 245 A HA 0.459 4.779 4.320 -0.000 0.000 0.212 245 A C 1.697 179.258 177.584 -0.039 0.000 1.213 245 A CA 0.737 52.717 52.037 -0.096 0.000 0.840 245 A CB -0.198 18.752 19.000 -0.083 0.000 0.866 245 A HN 0.187 nan 8.150 nan 0.000 0.489 246 G N -1.184 107.590 108.800 -0.043 0.000 2.143 246 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 246 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 246 G C 0.056 175.051 174.900 0.158 0.000 0.981 246 G CA 0.419 45.554 45.100 0.059 0.000 0.665 246 G HN 0.820 nan 8.290 nan 0.000 0.528 247 H N 1.166 120.235 119.070 -0.000 0.000 2.492 247 H HA 0.499 5.055 4.556 -0.000 0.000 0.345 247 H C -2.361 172.994 175.328 0.045 0.000 1.136 247 H CA -1.496 54.590 56.048 0.063 0.000 1.202 247 H CB 2.585 32.309 29.762 -0.063 0.000 1.524 247 H HN 0.113 nan 8.280 nan 0.000 0.506 248 P HA -0.066 nan 4.420 nan 0.000 0.269 248 P C 0.176 177.565 177.300 0.149 0.000 1.215 248 P CA -0.175 62.963 63.100 0.064 0.000 0.780 248 P CB 0.678 32.367 31.700 -0.018 0.000 0.898 249 C N 4.040 123.401 119.300 0.101 0.000 2.642 249 C HA 0.144 4.603 4.460 -0.000 0.000 0.420 249 C C 2.042 177.030 174.990 -0.004 0.000 1.349 249 C CA -0.201 58.863 59.018 0.076 0.000 1.821 249 C CB -1.969 25.860 27.740 0.150 0.000 2.637 249 C HN 0.614 nan 8.230 nan 0.000 0.605 250 I N 3.344 123.843 120.570 -0.117 0.000 3.928 250 I HA 0.385 4.554 4.170 -0.000 0.000 0.335 250 I C 1.244 177.292 176.117 -0.116 0.000 1.325 250 I CA 0.535 61.727 61.300 -0.181 0.000 1.107 250 I CB -0.516 37.083 38.000 -0.668 0.000 1.014 250 I HN 0.932 nan 8.210 nan 0.000 0.400 251 G N 2.254 110.938 108.800 -0.193 0.000 2.149 251 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.235 251 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.235 251 G C 0.726 175.217 174.900 -0.683 0.000 1.018 251 G CA 0.186 45.148 45.100 -0.229 0.000 0.728 251 G HN 0.793 nan 8.290 nan 0.000 0.508 252 C N -0.197 118.551 119.300 -0.921 0.000 2.522 252 C HA 0.483 4.942 4.460 -0.000 0.000 0.271 252 C C 2.552 177.066 174.990 -0.792 0.000 1.425 252 C CA 1.134 59.145 59.018 -1.678 0.000 1.751 252 C CB -0.963 26.174 27.740 -1.006 0.000 1.775 252 C HN 1.180 nan 8.230 nan 0.000 0.557 253 S N -0.692 114.828 115.700 -0.301 0.000 2.577 253 S HA 0.224 4.694 4.470 -0.000 0.000 0.219 253 S C 0.036 174.730 174.600 0.157 0.000 0.962 253 S CA -0.041 58.174 58.200 0.024 0.000 0.921 253 S CB -0.281 63.049 63.200 0.217 0.000 0.789 253 S HN 0.664 nan 8.310 nan 0.000 0.497 254 E N 2.985 123.208 120.200 0.039 0.000 2.214 254 E HA 0.438 4.788 4.350 -0.000 0.000 0.274 254 E C -2.837 173.820 176.600 0.095 0.000 0.977 254 E CA -2.822 53.612 56.400 0.058 0.000 0.827 254 E CB 0.832 30.535 29.700 0.005 0.000 1.130 254 E HN 0.144 nan 8.360 nan 0.000 0.394 255 P HA 0.002 nan 4.420 nan 0.000 0.266 255 P C -0.434 176.864 177.300 -0.003 0.000 1.195 255 P CA 0.163 63.022 63.100 -0.402 0.000 0.768 255 P CB 0.344 31.529 31.700 -0.858 0.000 0.838 256 D N 0.388 120.869 120.400 0.134 0.000 2.911 256 D HA -0.235 4.405 4.640 -0.000 0.000 0.227 256 D C 0.756 177.116 176.300 0.099 0.000 1.164 256 D CA 0.936 55.002 54.000 0.110 0.000 0.782 256 D CB -2.060 38.761 40.800 0.036 0.000 1.094 256 D HN 0.567 nan 8.370 nan 0.000 0.425 257 F N -1.865 118.074 119.950 -0.018 0.000 2.269 257 F HA -0.031 4.496 4.527 -0.000 0.000 0.301 257 F C 2.151 177.892 175.800 -0.097 0.000 1.082 257 F CA 0.464 58.400 58.000 -0.107 0.000 1.360 257 F CB -0.899 37.986 39.000 -0.192 0.000 1.041 257 F HN 0.047 nan 8.300 nan 0.000 0.512 258 W N 1.530 122.498 121.300 -0.554 0.000 2.350 258 W HA -0.155 4.505 4.660 -0.000 0.000 0.289 258 W C 1.885 178.244 176.519 -0.267 0.000 1.215 258 W CA 1.301 58.388 57.345 -0.430 0.000 1.236 258 W CB -0.330 28.878 29.460 -0.420 0.000 1.130 258 W HN 0.095 nan 8.180 nan 0.000 0.541 259 D N -1.120 119.292 120.400 0.021 0.000 2.324 259 D HA 0.068 4.708 4.640 -0.000 0.000 0.212 259 D C 2.154 178.425 176.300 -0.048 0.000 0.984 259 D CA 1.093 55.078 54.000 -0.026 0.000 0.885 259 D CB -0.392 40.408 40.800 -0.000 0.000 0.996 259 D HN 0.101 nan 8.370 nan 0.000 0.505 260 A N 0.766 123.577 122.820 -0.016 0.000 1.970 260 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 260 A C 1.896 179.469 177.584 -0.018 0.000 1.170 260 A CA 0.930 52.962 52.037 -0.008 0.000 0.645 260 A CB -0.104 18.907 19.000 0.018 0.000 0.816 260 A HN 0.052 nan 8.150 nan 0.000 0.447 261 M N 0.715 120.308 119.600 -0.012 0.000 2.428 261 M HA 0.088 4.568 4.480 -0.000 0.000 0.239 261 M C 0.484 176.670 176.300 -0.189 0.000 1.121 261 M CA 0.519 55.825 55.300 0.010 0.000 1.019 261 M CB -0.931 31.814 32.600 0.241 0.000 1.485 261 M HN 0.447 nan 8.290 nan 0.000 0.484 262 T N -0.261 114.072 114.554 -0.368 0.000 2.928 262 T HA 0.592 4.941 4.350 -0.000 0.000 0.284 262 T C -2.532 172.030 174.700 -0.230 0.000 1.008 262 T CA -1.614 60.172 62.100 -0.524 0.000 1.057 262 T CB 0.817 69.313 68.868 -0.619 0.000 1.018 262 T HN -0.013 nan 8.240 nan 0.000 0.493 263 P HA 0.226 nan 4.420 nan 0.000 0.271 263 P C 0.089 177.322 177.300 -0.112 0.000 1.216 263 P CA -0.495 62.517 63.100 -0.147 0.000 0.771 263 P CB 0.164 31.861 31.700 -0.005 0.000 0.864 264 F N 0.380 120.311 119.950 -0.031 0.000 2.269 264 F HA -0.096 4.431 4.527 -0.000 0.000 0.301 264 F C 1.359 176.951 175.800 -0.347 0.000 1.082 264 F CA 1.287 59.161 58.000 -0.210 0.000 1.360 264 F CB -0.839 37.974 39.000 -0.312 0.000 1.041 264 F HN 0.398 nan 8.300 nan 0.000 0.512 265 Y N -0.304 120.118 120.300 0.203 0.000 2.532 265 Y HA 0.264 4.814 4.550 -0.000 0.000 0.283 265 Y C 0.312 176.222 175.900 0.017 0.000 1.181 265 Y CA -0.310 57.861 58.100 0.118 0.000 1.256 265 Y CB -0.532 38.020 38.460 0.152 0.000 1.112 265 Y HN 0.013 nan 8.280 nan 0.000 0.521 266 Q N 0.028 119.863 119.800 0.060 0.000 2.377 266 Q HA 0.422 4.762 4.340 -0.000 0.000 0.271 266 Q C -0.930 174.996 176.000 -0.124 0.000 1.077 266 Q CA -0.687 55.102 55.803 -0.024 0.000 0.820 266 Q CB 2.428 31.159 28.738 -0.012 0.000 1.347 266 Q HN 0.307 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.575 118.700 -0.208 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.887 53.050 -0.271 0.000 0.885 267 N CB 0.000 38.023 38.487 -0.774 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667