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 1f73_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRDLKGIFSA LLVSFNEDGT INEKGLRQII RHNIDKMKVD GLYVGGSTGE DATA SEQUENCE NFMLSTEEKK EIFRIAKDEA KDQIALIAQV GSVNLKEAVE LGKYATELGY DATA SEQUENCE DCLSAVTPFY YKFSFPEIKH YYDTIIAETG SNMIVYSIPX XXXXNMGIEQ DATA SEQUENCE FGELYKNPKV LGVKFTAGDF YLLERLKKAY PNHLIWAGFD EMMLPAASLG DATA SEQUENCE VDGAIGSTFN VNGVRARQIF ELTKAGKLKE ALEIQHVTND LIEGILANGL DATA SEQUENCE YLTIKELLKL EGVDAGYCRE PMTSKATAEQ VAKAKDLKAK FLS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 1.598 122.124 120.500 0.044 0.000 2.401 2 R HA 0.175 4.514 4.340 -0.002 0.000 0.299 2 R C -0.577 175.780 176.300 0.096 0.000 1.064 2 R CA 0.014 56.151 56.100 0.062 0.000 1.000 2 R CB 0.450 30.789 30.300 0.065 0.000 0.973 2 R HN 0.478 nan 8.270 nan 0.000 0.438 3 D N 4.147 124.605 120.400 0.097 0.000 2.434 3 D HA -0.050 4.589 4.640 -0.002 0.000 0.252 3 D C 0.324 176.761 176.300 0.229 0.000 1.185 3 D CA 0.356 54.434 54.000 0.129 0.000 0.886 3 D CB 0.683 41.543 40.800 0.100 0.000 1.148 3 D HN 0.579 nan 8.370 nan 0.000 0.483 4 L N 3.137 124.531 121.223 0.286 0.000 2.628 4 L HA 0.145 4.484 4.340 -0.002 0.000 0.229 4 L C 1.294 178.524 176.870 0.600 0.000 1.137 4 L CA -0.132 54.992 54.840 0.472 0.000 0.909 4 L CB -0.131 42.176 42.059 0.413 0.000 1.137 4 L HN 0.152 nan 8.230 nan 0.000 0.470 5 K N 0.529 121.155 120.400 0.377 0.000 2.120 5 K HA 0.520 4.839 4.320 -0.002 0.000 0.245 5 K C 0.670 177.501 176.600 0.386 0.000 1.024 5 K CA 0.459 56.907 56.287 0.268 0.000 0.906 5 K CB 0.763 33.336 32.500 0.122 0.000 1.051 5 K HN 0.108 nan 8.250 nan 0.000 0.491 6 G N 0.306 109.247 108.800 0.234 0.000 2.472 6 G HA2 -0.165 3.795 3.960 -0.002 0.000 0.205 6 G HA3 -0.165 3.795 3.960 -0.002 0.000 0.205 6 G C -0.973 173.965 174.900 0.062 0.000 1.270 6 G CA -0.937 44.223 45.100 0.100 0.000 0.974 6 G HN 0.395 nan 8.290 nan 0.000 0.542 7 I N 0.913 121.442 120.570 -0.068 0.000 2.312 7 I HA 0.524 4.693 4.170 -0.002 0.000 0.291 7 I C -0.533 175.587 176.117 0.006 0.000 1.031 7 I CA -0.084 61.149 61.300 -0.111 0.000 1.293 7 I CB 0.188 38.000 38.000 -0.314 0.000 1.403 7 I HN 0.307 nan 8.210 nan 0.000 0.484 8 F N 3.493 123.523 119.950 0.134 0.000 2.467 8 F HA 0.330 4.856 4.527 -0.002 0.000 0.336 8 F C 0.773 176.737 175.800 0.274 0.000 1.123 8 F CA -0.420 57.678 58.000 0.164 0.000 0.964 8 F CB 1.848 40.906 39.000 0.096 0.000 1.136 8 F HN 0.277 nan 8.300 nan 0.000 0.447 9 S N 2.049 117.944 115.700 0.325 0.000 2.537 9 S HA 0.630 5.099 4.470 -0.002 0.000 0.275 9 S C -0.090 174.630 174.600 0.201 0.000 1.272 9 S CA -0.680 57.676 58.200 0.260 0.000 1.050 9 S CB 1.047 64.366 63.200 0.198 0.000 0.961 9 S HN 0.681 nan 8.310 nan 0.000 0.496 10 A N 3.531 126.405 122.820 0.091 0.000 2.376 10 A HA 0.399 4.719 4.320 -0.002 0.000 0.298 10 A C -0.114 177.550 177.584 0.133 0.000 1.271 10 A CA -0.475 51.653 52.037 0.152 0.000 0.926 10 A CB -0.310 18.716 19.000 0.044 0.000 1.141 10 A HN 0.723 nan 8.150 nan 0.000 0.539 11 L N 3.734 125.052 121.223 0.158 0.000 2.513 11 L HA 0.257 4.596 4.340 -0.002 0.000 0.272 11 L C -0.152 176.770 176.870 0.086 0.000 1.187 11 L CA 0.508 55.414 54.840 0.110 0.000 0.895 11 L CB -0.022 42.099 42.059 0.104 0.000 1.147 11 L HN 0.609 nan 8.230 nan 0.000 0.483 12 L N 5.267 126.532 121.223 0.070 0.000 2.399 12 L HA 0.495 4.834 4.340 -0.002 0.000 0.266 12 L C -0.312 176.547 176.870 -0.018 0.000 1.114 12 L CA -0.495 54.385 54.840 0.066 0.000 0.804 12 L CB 1.438 43.541 42.059 0.072 0.000 1.146 12 L HN 0.356 nan 8.230 nan 0.000 0.451 13 V N 0.807 120.666 119.914 -0.093 0.000 2.555 13 V HA 0.315 4.435 4.120 -0.002 0.000 0.302 13 V C -0.087 175.708 176.094 -0.498 0.000 1.038 13 V CA -0.597 61.504 62.300 -0.330 0.000 0.887 13 V CB 1.896 33.411 31.823 -0.513 0.000 0.991 13 V HN 0.765 nan 8.190 nan 0.000 0.434 14 S N 4.150 119.587 115.700 -0.438 0.000 2.475 14 S HA 0.701 5.170 4.470 -0.002 0.000 0.281 14 S C -1.015 173.317 174.600 -0.446 0.000 1.198 14 S CA -0.281 57.737 58.200 -0.302 0.000 1.063 14 S CB -0.055 63.065 63.200 -0.133 0.000 0.972 14 S HN 0.355 nan 8.310 nan 0.000 0.486 15 F N 3.449 123.454 119.950 0.092 0.000 2.522 15 F HA 0.501 5.027 4.527 -0.002 0.000 0.324 15 F C 0.910 176.789 175.800 0.132 0.000 1.077 15 F CA -1.103 56.944 58.000 0.079 0.000 0.944 15 F CB 1.186 40.218 39.000 0.054 0.000 1.175 15 F HN 0.462 nan 8.300 nan 0.000 0.468 16 N N 0.936 119.779 118.700 0.239 0.000 2.347 16 N HA 0.008 4.747 4.740 -0.002 0.000 0.253 16 N C 1.214 176.620 175.510 -0.173 0.000 1.274 16 N CA -0.134 52.976 53.050 0.099 0.000 0.941 16 N CB 0.456 38.966 38.487 0.038 0.000 1.200 16 N HN 0.815 nan 8.380 nan 0.000 0.514 17 E N 0.215 120.098 120.200 -0.528 0.000 2.160 17 E HA -0.223 4.126 4.350 -0.002 0.000 0.195 17 E C 0.229 176.578 176.600 -0.418 0.000 0.991 17 E CA 1.368 57.194 56.400 -0.957 0.000 0.810 17 E CB 0.029 29.293 29.700 -0.727 0.000 0.742 17 E HN 0.570 nan 8.360 nan 0.000 0.466 18 D N -1.307 118.961 120.400 -0.219 0.000 2.349 18 D HA 0.028 4.667 4.640 -0.002 0.000 0.224 18 D C 1.268 177.505 176.300 -0.105 0.000 1.029 18 D CA 0.830 54.750 54.000 -0.133 0.000 0.879 18 D CB 0.200 40.952 40.800 -0.081 0.000 0.906 18 D HN 0.352 nan 8.370 nan 0.000 0.528 19 G N 0.003 108.745 108.800 -0.098 0.000 2.199 19 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.254 19 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.254 19 G C 0.547 175.464 174.900 0.029 0.000 0.982 19 G CA 0.510 45.552 45.100 -0.095 0.000 0.632 19 G HN 0.777 nan 8.290 nan 0.000 0.529 20 T N -0.430 114.171 114.554 0.078 0.000 2.868 20 T HA 0.641 4.990 4.350 -0.002 0.000 0.292 20 T C 0.855 175.703 174.700 0.248 0.000 1.028 20 T CA -0.445 61.730 62.100 0.126 0.000 1.059 20 T CB 1.655 70.557 68.868 0.058 0.000 0.991 20 T HN 0.477 nan 8.240 nan 0.000 0.531 21 I N 2.511 123.200 120.570 0.199 0.000 2.588 21 I HA 0.101 4.270 4.170 -0.002 0.000 0.283 21 I C 0.900 177.030 176.117 0.023 0.000 1.119 21 I CA -0.292 61.059 61.300 0.085 0.000 1.419 21 I CB 0.317 38.329 38.000 0.020 0.000 1.394 21 I HN 0.650 nan 8.210 nan 0.000 0.562 22 N N 5.921 124.601 118.700 -0.033 0.000 2.558 22 N HA 0.023 4.762 4.740 -0.002 0.000 0.233 22 N C 0.721 176.209 175.510 -0.036 0.000 1.038 22 N CA 0.022 53.066 53.050 -0.011 0.000 0.934 22 N CB 0.677 39.172 38.487 0.012 0.000 1.175 22 N HN 0.634 nan 8.380 nan 0.000 0.512 23 E N 2.927 123.118 120.200 -0.016 0.000 2.058 23 E HA -0.251 4.098 4.350 -0.002 0.000 0.194 23 E C 0.975 177.567 176.600 -0.013 0.000 0.997 23 E CA 1.339 57.730 56.400 -0.015 0.000 0.801 23 E CB 0.253 29.954 29.700 0.002 0.000 0.746 23 E HN 0.387 nan 8.360 nan 0.000 0.450 24 K N -0.153 120.245 120.400 -0.003 0.000 2.044 24 K HA -0.127 4.192 4.320 -0.002 0.000 0.210 24 K C 1.906 178.503 176.600 -0.006 0.000 1.049 24 K CA 1.592 57.879 56.287 0.000 0.000 0.927 24 K CB -0.849 31.655 32.500 0.006 0.000 0.713 24 K HN 0.295 nan 8.250 nan 0.000 0.443 25 G N 0.692 109.485 108.800 -0.013 0.000 2.446 25 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.217 25 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.217 25 G C 1.405 176.283 174.900 -0.037 0.000 1.168 25 G CA 1.009 46.095 45.100 -0.023 0.000 0.771 25 G HN 0.284 nan 8.290 nan 0.000 0.551 26 L N 0.729 121.918 121.223 -0.055 0.000 2.012 26 L HA 0.011 4.350 4.340 -0.002 0.000 0.210 26 L C 2.870 179.728 176.870 -0.021 0.000 1.073 26 L CA 1.798 56.601 54.840 -0.061 0.000 0.748 26 L CB -0.631 41.377 42.059 -0.084 0.000 0.891 26 L HN 0.166 nan 8.230 nan 0.000 0.431 27 R N -0.979 119.516 120.500 -0.009 0.000 2.120 27 R HA -0.163 4.176 4.340 -0.002 0.000 0.234 27 R C 2.241 178.551 176.300 0.015 0.000 1.123 27 R CA 1.652 57.756 56.100 0.006 0.000 0.975 27 R CB -0.355 29.949 30.300 0.007 0.000 0.866 27 R HN 0.581 nan 8.270 nan 0.000 0.446 28 Q N 0.284 120.090 119.800 0.011 0.000 2.119 28 Q HA -0.107 4.232 4.340 -0.002 0.000 0.201 28 Q C 2.095 178.120 176.000 0.041 0.000 0.972 28 Q CA 1.173 56.989 55.803 0.023 0.000 0.847 28 Q CB -0.033 28.709 28.738 0.007 0.000 0.903 28 Q HN 0.393 nan 8.270 nan 0.000 0.433 29 I N 0.332 120.915 120.570 0.022 0.000 2.252 29 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 29 I C 2.085 178.252 176.117 0.084 0.000 1.102 29 I CA 1.051 62.378 61.300 0.044 0.000 1.385 29 I CB -0.229 37.777 38.000 0.010 0.000 1.064 29 I HN 0.186 nan 8.210 nan 0.000 0.414 30 I N 0.275 120.877 120.570 0.053 0.000 2.127 30 I HA -0.299 3.870 4.170 -0.002 0.000 0.241 30 I C 2.764 178.911 176.117 0.050 0.000 1.075 30 I CA 1.362 62.691 61.300 0.049 0.000 1.334 30 I CB -0.501 37.518 38.000 0.031 0.000 1.040 30 I HN 0.159 nan 8.210 nan 0.000 0.405 31 R N -0.168 120.363 120.500 0.051 0.000 2.091 31 R HA -0.234 4.105 4.340 -0.002 0.000 0.238 31 R C 2.326 178.663 176.300 0.061 0.000 1.136 31 R CA 1.848 57.973 56.100 0.043 0.000 0.959 31 R CB -1.022 29.302 30.300 0.041 0.000 0.856 31 R HN 0.483 nan 8.270 nan 0.000 0.437 32 H N 1.283 120.356 119.070 0.005 0.000 2.319 32 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 32 H C 1.861 177.196 175.328 0.011 0.000 1.092 32 H CA 1.885 57.939 56.048 0.009 0.000 1.302 32 H CB -0.080 29.691 29.762 0.014 0.000 1.373 32 H HN 0.143 nan 8.280 nan 0.000 0.497 33 N N -0.072 118.655 118.700 0.045 0.000 2.142 33 N HA -0.122 4.617 4.740 -0.002 0.000 0.186 33 N C 2.045 177.518 175.510 -0.061 0.000 1.023 33 N CA 1.576 54.622 53.050 -0.008 0.000 0.852 33 N CB 0.033 38.557 38.487 0.061 0.000 0.998 33 N HN 0.433 nan 8.380 nan 0.000 0.424 34 I N 1.146 121.689 120.570 -0.045 0.000 2.193 34 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 34 I C 1.377 177.450 176.117 -0.074 0.000 1.084 34 I CA 1.123 62.388 61.300 -0.058 0.000 1.365 34 I CB -0.156 37.819 38.000 -0.042 0.000 1.064 34 I HN -0.060 nan 8.210 nan 0.000 0.410 35 D N 0.432 120.787 120.400 -0.075 0.000 2.213 35 D HA -0.064 4.575 4.640 -0.002 0.000 0.205 35 D C 2.090 178.323 176.300 -0.111 0.000 0.961 35 D CA 0.895 54.850 54.000 -0.075 0.000 0.853 35 D CB 0.055 40.828 40.800 -0.044 0.000 0.967 35 D HN 0.202 nan 8.370 nan 0.000 0.496 36 K N -0.213 120.063 120.400 -0.206 0.000 2.286 36 K HA 0.222 4.541 4.320 -0.002 0.000 0.203 36 K C 1.812 178.265 176.600 -0.244 0.000 1.078 36 K CA 0.269 56.393 56.287 -0.273 0.000 0.957 36 K CB -0.064 32.107 32.500 -0.548 0.000 1.018 36 K HN 0.072 nan 8.250 nan 0.000 0.484 37 M N 1.428 120.861 119.600 -0.278 0.000 2.506 37 M HA 0.059 4.538 4.480 -0.002 0.000 0.260 37 M C -0.162 176.077 176.300 -0.102 0.000 1.104 37 M CA 0.597 55.810 55.300 -0.145 0.000 1.112 37 M CB -0.489 32.065 32.600 -0.077 0.000 1.401 37 M HN 0.059 nan 8.290 nan 0.000 0.473 38 K N 1.014 121.351 120.400 -0.105 0.000 3.077 38 K HA -0.120 4.199 4.320 -0.002 0.000 0.264 38 K C -0.069 176.473 176.600 -0.096 0.000 1.008 38 K CA 0.448 56.682 56.287 -0.088 0.000 0.740 38 K CB -2.746 29.711 32.500 -0.072 0.000 1.273 38 K HN 0.464 nan 8.250 nan 0.000 0.477 39 V N -2.289 117.563 119.914 -0.103 0.000 3.051 39 V HA 0.140 4.259 4.120 -0.002 0.000 0.306 39 V C 1.512 177.491 176.094 -0.192 0.000 1.083 39 V CA -0.155 62.063 62.300 -0.136 0.000 1.104 39 V CB 1.032 32.793 31.823 -0.105 0.000 1.027 39 V HN 0.127 nan 8.190 nan 0.000 0.483 40 D N 2.043 122.278 120.400 -0.275 0.000 2.277 40 D HA 0.254 4.893 4.640 -0.002 0.000 0.208 40 D C 0.759 176.711 176.300 -0.579 0.000 0.962 40 D CA 1.720 55.519 54.000 -0.334 0.000 0.865 40 D CB 0.676 41.314 40.800 -0.270 0.000 0.939 40 D HN 0.986 nan 8.370 nan 0.000 0.510 41 G N -0.542 107.750 108.800 -0.846 0.000 2.495 41 G HA2 0.514 4.473 3.960 -0.002 0.000 0.294 41 G HA3 0.514 4.473 3.960 -0.002 0.000 0.294 41 G C -1.886 172.781 174.900 -0.388 0.000 1.397 41 G CA -0.786 43.802 45.100 -0.854 0.000 0.790 41 G HN 0.016 nan 8.290 nan 0.000 0.486 42 L N -0.063 121.180 121.223 0.033 0.000 2.362 42 L HA 0.527 4.867 4.340 -0.002 0.000 0.271 42 L C -1.342 175.807 176.870 0.465 0.000 1.002 42 L CA -1.037 53.948 54.840 0.241 0.000 0.818 42 L CB 2.573 44.728 42.059 0.160 0.000 1.298 42 L HN 0.624 nan 8.230 nan 0.000 0.420 43 Y N 2.812 123.276 120.300 0.273 0.000 2.417 43 Y HA 0.543 5.092 4.550 -0.002 0.000 0.336 43 Y C -0.695 175.302 175.900 0.161 0.000 0.961 43 Y CA -0.629 57.577 58.100 0.177 0.000 1.215 43 Y CB 1.152 39.646 38.460 0.057 0.000 1.120 43 Y HN 0.219 nan 8.280 nan 0.000 0.499 44 V N 5.499 125.464 119.914 0.086 0.000 2.472 44 V HA 0.572 4.691 4.120 -0.002 0.000 0.290 44 V C 0.731 176.824 176.094 -0.002 0.000 1.037 44 V CA -0.011 62.361 62.300 0.120 0.000 0.908 44 V CB 1.080 33.103 31.823 0.332 0.000 0.985 44 V HN 1.026 nan 8.190 nan 0.000 0.454 45 G N 3.285 112.016 108.800 -0.113 0.000 2.132 45 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.234 45 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.234 45 G C 0.464 175.296 174.900 -0.114 0.000 0.989 45 G CA -0.047 44.922 45.100 -0.219 0.000 0.676 45 G HN 1.313 nan 8.290 nan 0.000 0.522 46 G N -0.306 108.513 108.800 0.032 0.000 2.563 46 G HA2 0.590 4.549 3.960 -0.002 0.000 0.283 46 G HA3 0.590 4.549 3.960 -0.002 0.000 0.283 46 G C 1.411 176.480 174.900 0.281 0.000 1.309 46 G CA 0.813 46.065 45.100 0.253 0.000 1.022 46 G HN 1.267 nan 8.290 nan 0.000 0.501 47 S N -1.482 114.482 115.700 0.441 0.000 2.419 47 S HA -0.135 4.334 4.470 -0.002 0.000 0.233 47 S C 2.006 176.831 174.600 0.377 0.000 1.016 47 S CA 1.881 60.358 58.200 0.462 0.000 0.974 47 S CB -0.506 62.926 63.200 0.386 0.000 0.786 47 S HN 0.462 nan 8.310 nan 0.000 0.492 48 T N 1.622 116.364 114.554 0.313 0.000 2.915 48 T HA 0.083 4.432 4.350 -0.002 0.000 0.269 48 T C 1.687 176.580 174.700 0.321 0.000 1.071 48 T CA 1.182 63.489 62.100 0.345 0.000 1.132 48 T CB -0.660 68.296 68.868 0.147 0.000 0.878 48 T HN 0.653 nan 8.240 nan 0.000 0.479 49 G N 0.427 109.352 108.800 0.210 0.000 3.026 49 G HA2 0.141 4.101 3.960 -0.002 0.000 0.208 49 G HA3 0.141 4.101 3.960 -0.002 0.000 0.208 49 G C 0.245 175.249 174.900 0.174 0.000 1.169 49 G CA -0.146 45.038 45.100 0.139 0.000 0.788 49 G HN 0.565 nan 8.290 nan 0.000 0.533 50 E N -0.759 119.545 120.200 0.174 0.000 2.791 50 E HA -0.256 4.093 4.350 -0.002 0.000 0.271 50 E C 1.450 178.087 176.600 0.061 0.000 1.044 50 E CA 0.456 56.914 56.400 0.098 0.000 0.814 50 E CB -1.314 28.490 29.700 0.174 0.000 1.400 50 E HN 0.606 nan 8.360 nan 0.000 0.423 51 N N 0.178 118.872 118.700 -0.011 0.000 2.069 51 N HA -0.176 4.564 4.740 -0.002 0.000 0.191 51 N C 1.304 176.648 175.510 -0.276 0.000 1.031 51 N CA 1.622 54.532 53.050 -0.234 0.000 0.852 51 N CB -0.165 38.016 38.487 -0.510 0.000 1.018 51 N HN 0.234 nan 8.380 nan 0.000 0.423 52 F N 0.535 120.521 119.950 0.060 0.000 2.771 52 F HA 0.135 4.661 4.527 -0.002 0.000 0.299 52 F C 1.898 177.718 175.800 0.035 0.000 1.177 52 F CA 0.430 58.478 58.000 0.080 0.000 1.450 52 F CB -0.062 39.003 39.000 0.109 0.000 1.114 52 F HN 0.032 nan 8.300 nan 0.000 0.587 53 M N -0.313 119.336 119.600 0.081 0.000 2.371 53 M HA 0.221 4.700 4.480 -0.002 0.000 0.246 53 M C -0.015 176.255 176.300 -0.051 0.000 1.103 53 M CA 0.275 55.575 55.300 -0.001 0.000 1.010 53 M CB 0.343 32.893 32.600 -0.084 0.000 1.457 53 M HN -0.046 nan 8.290 nan 0.000 0.486 54 L N -0.747 120.451 121.223 -0.042 0.000 2.331 54 L HA 0.528 4.867 4.340 -0.002 0.000 0.268 54 L C 0.673 177.521 176.870 -0.036 0.000 1.015 54 L CA -0.920 53.889 54.840 -0.051 0.000 0.807 54 L CB 1.567 43.604 42.059 -0.038 0.000 1.293 54 L HN 0.052 nan 8.230 nan 0.000 0.451 55 S N -1.460 114.219 115.700 -0.035 0.000 2.632 55 S HA 0.169 4.638 4.470 -0.002 0.000 0.271 55 S C 0.857 175.434 174.600 -0.038 0.000 1.260 55 S CA -0.319 57.863 58.200 -0.031 0.000 1.010 55 S CB 1.454 64.636 63.200 -0.030 0.000 0.965 55 S HN 0.630 nan 8.310 nan 0.000 0.534 56 T N 1.538 116.071 114.554 -0.034 0.000 2.759 56 T HA -0.083 4.266 4.350 -0.002 0.000 0.269 56 T C 1.561 176.230 174.700 -0.053 0.000 1.042 56 T CA 1.460 63.538 62.100 -0.037 0.000 1.140 56 T CB -0.400 68.448 68.868 -0.032 0.000 0.864 56 T HN 0.632 nan 8.240 nan 0.000 0.455 57 E N 1.216 121.382 120.200 -0.057 0.000 2.106 57 E HA -0.086 4.263 4.350 -0.002 0.000 0.192 57 E C 2.262 178.833 176.600 -0.048 0.000 0.984 57 E CA 0.993 57.353 56.400 -0.066 0.000 0.806 57 E CB -0.179 29.489 29.700 -0.053 0.000 0.750 57 E HN 0.629 nan 8.360 nan 0.000 0.458 58 E N 0.475 120.653 120.200 -0.037 0.000 2.072 58 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 58 E C 2.077 178.638 176.600 -0.066 0.000 0.985 58 E CA 0.943 57.329 56.400 -0.023 0.000 0.801 58 E CB 0.004 29.707 29.700 0.005 0.000 0.750 58 E HN 0.139 nan 8.360 nan 0.000 0.452 59 K N 1.001 121.337 120.400 -0.108 0.000 2.032 59 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 59 K C 2.093 178.563 176.600 -0.217 0.000 1.048 59 K CA 1.349 57.489 56.287 -0.245 0.000 0.927 59 K CB -0.055 32.331 32.500 -0.189 0.000 0.712 59 K HN -0.020 nan 8.250 nan 0.000 0.441 60 K N 0.851 121.256 120.400 0.008 0.000 2.057 60 K HA -0.165 4.154 4.320 -0.002 0.000 0.207 60 K C 2.147 178.900 176.600 0.254 0.000 1.049 60 K CA 1.221 57.639 56.287 0.218 0.000 0.931 60 K CB -0.034 32.365 32.500 -0.168 0.000 0.714 60 K HN 0.201 nan 8.250 nan 0.000 0.440 61 E N 0.798 121.048 120.200 0.083 0.000 2.085 61 E HA -0.197 4.152 4.350 -0.002 0.000 0.194 61 E C 2.050 178.691 176.600 0.069 0.000 0.994 61 E CA 1.119 57.573 56.400 0.089 0.000 0.801 61 E CB -0.105 29.615 29.700 0.033 0.000 0.743 61 E HN 0.282 nan 8.360 nan 0.000 0.453 62 I N 0.300 120.846 120.570 -0.039 0.000 2.226 62 I HA -0.282 3.887 4.170 -0.002 0.000 0.245 62 I C 2.066 178.187 176.117 0.006 0.000 1.100 62 I CA 1.012 62.255 61.300 -0.095 0.000 1.374 62 I CB -0.261 37.598 38.000 -0.236 0.000 1.057 62 I HN 0.045 nan 8.210 nan 0.000 0.413 63 F N 0.686 120.689 119.950 0.087 0.000 2.134 63 F HA -0.179 4.347 4.527 -0.001 0.000 0.299 63 F C 2.668 178.577 175.800 0.182 0.000 1.097 63 F CA 1.378 59.438 58.000 0.100 0.000 1.264 63 F CB -0.850 38.112 39.000 -0.063 0.000 1.001 63 F HN -0.019 nan 8.300 nan 0.000 0.479 64 R N 0.905 121.614 120.500 0.348 0.000 2.070 64 R HA -0.166 4.173 4.340 -0.002 0.000 0.233 64 R C 2.266 178.660 176.300 0.156 0.000 1.137 64 R CA 1.955 58.190 56.100 0.225 0.000 0.945 64 R CB -0.659 29.794 30.300 0.254 0.000 0.845 64 R HN 0.268 nan 8.270 nan 0.000 0.430 65 I N 1.093 121.741 120.570 0.130 0.000 2.163 65 I HA -0.258 3.911 4.170 -0.002 0.000 0.243 65 I C 2.669 178.834 176.117 0.081 0.000 1.085 65 I CA 1.442 62.790 61.300 0.080 0.000 1.347 65 I CB -0.421 37.607 38.000 0.047 0.000 1.044 65 I HN 0.332 nan 8.210 nan 0.000 0.408 66 A N 0.638 123.534 122.820 0.126 0.000 1.933 66 A HA -0.257 4.062 4.320 -0.002 0.000 0.218 66 A C 2.275 179.893 177.584 0.056 0.000 1.175 66 A CA 2.068 54.174 52.037 0.115 0.000 0.628 66 A CB -0.416 18.703 19.000 0.198 0.000 0.814 66 A HN 0.302 nan 8.150 nan 0.000 0.444 67 K N 0.289 120.725 120.400 0.060 0.000 2.116 67 K HA -0.110 4.209 4.320 -0.002 0.000 0.203 67 K C 1.549 178.118 176.600 -0.052 0.000 1.052 67 K CA 1.738 57.969 56.287 -0.094 0.000 0.952 67 K CB -0.372 32.036 32.500 -0.154 0.000 0.729 67 K HN 0.400 nan 8.250 nan 0.000 0.446 68 D N -0.112 120.288 120.400 0.000 0.000 2.144 68 D HA -0.159 4.480 4.640 -0.002 0.000 0.200 68 D C 1.733 178.029 176.300 -0.006 0.000 0.978 68 D CA 1.081 55.080 54.000 -0.001 0.000 0.833 68 D CB 0.038 40.850 40.800 0.020 0.000 0.961 68 D HN 0.336 nan 8.370 nan 0.000 0.470 69 E N -0.369 119.832 120.200 0.001 0.000 2.076 69 E HA 0.084 4.433 4.350 -0.002 0.000 0.190 69 E C 1.713 178.303 176.600 -0.015 0.000 0.979 69 E CA 1.237 57.636 56.400 -0.001 0.000 0.807 69 E CB -0.323 29.383 29.700 0.009 0.000 0.761 69 E HN 0.253 nan 8.360 nan 0.000 0.454 70 A N -0.131 122.671 122.820 -0.030 0.000 2.132 70 A HA 0.141 4.460 4.320 -0.002 0.000 0.213 70 A C 0.987 178.536 177.584 -0.059 0.000 1.154 70 A CA 0.861 52.871 52.037 -0.045 0.000 0.753 70 A CB -0.202 18.764 19.000 -0.057 0.000 0.826 70 A HN 0.219 nan 8.150 nan 0.000 0.469 71 K N -1.266 119.095 120.400 -0.064 0.000 1.721 71 K HA -0.232 4.087 4.320 -0.002 0.000 0.121 71 K C -0.201 176.350 176.600 -0.081 0.000 1.152 71 K CA 2.107 58.354 56.287 -0.066 0.000 0.360 71 K CB -0.959 31.515 32.500 -0.044 0.000 0.626 71 K HN 0.392 nan 8.250 nan 0.000 0.878 72 D N 0.408 120.770 120.400 -0.063 0.000 2.623 72 D HA 0.101 4.740 4.640 -0.002 0.000 0.252 72 D C 0.470 176.739 176.300 -0.052 0.000 1.294 72 D CA 0.102 54.065 54.000 -0.062 0.000 0.824 72 D CB 0.481 41.249 40.800 -0.052 0.000 1.070 72 D HN 0.299 nan 8.370 nan 0.000 0.487 73 Q N 0.107 119.875 119.800 -0.053 0.000 2.297 73 Q HA 0.055 4.394 4.340 -0.002 0.000 0.204 73 Q C 1.145 177.109 176.000 -0.060 0.000 0.962 73 Q CA 0.900 56.674 55.803 -0.049 0.000 0.879 73 Q CB 0.460 29.170 28.738 -0.046 0.000 0.947 73 Q HN 0.485 nan 8.270 nan 0.000 0.462 74 I N -5.375 115.152 120.570 -0.072 0.000 3.191 74 I HA 0.728 4.897 4.170 -0.002 0.000 0.313 74 I C -1.165 174.905 176.117 -0.078 0.000 1.193 74 I CA -1.854 59.390 61.300 -0.093 0.000 0.968 74 I CB 1.431 39.356 38.000 -0.125 0.000 1.262 74 I HN -0.275 nan 8.210 nan 0.000 0.456 75 A N 2.946 125.716 122.820 -0.083 0.000 2.371 75 A HA 0.762 5.081 4.320 -0.002 0.000 0.257 75 A C -0.600 177.033 177.584 0.082 0.000 1.089 75 A CA -0.207 51.852 52.037 0.036 0.000 0.794 75 A CB 0.354 19.469 19.000 0.191 0.000 1.029 75 A HN 0.650 nan 8.150 nan 0.000 0.488 76 L N 2.343 123.641 121.223 0.124 0.000 2.439 76 L HA 0.463 4.802 4.340 -0.002 0.000 0.270 76 L C -0.972 176.056 176.870 0.263 0.000 0.972 76 L CA -0.107 54.810 54.840 0.129 0.000 0.836 76 L CB 1.727 43.638 42.059 -0.245 0.000 1.255 76 L HN 0.602 nan 8.230 nan 0.000 0.404 77 I N 2.577 123.343 120.570 0.327 0.000 2.412 77 I HA 0.620 4.789 4.170 -0.002 0.000 0.296 77 I C 0.157 176.322 176.117 0.080 0.000 0.987 77 I CA -0.428 60.966 61.300 0.157 0.000 1.180 77 I CB 2.068 40.082 38.000 0.024 0.000 1.340 77 I HN 0.630 nan 8.210 nan 0.000 0.455 78 A N 5.834 128.588 122.820 -0.109 0.000 2.287 78 A HA 0.449 4.768 4.320 -0.002 0.000 0.317 78 A C -0.560 176.853 177.584 -0.285 0.000 1.220 78 A CA -0.534 51.287 52.037 -0.360 0.000 0.835 78 A CB 1.104 19.399 19.000 -1.174 0.000 1.180 78 A HN 0.613 nan 8.150 nan 0.000 0.500 79 Q N 2.167 121.840 119.800 -0.213 0.000 2.314 79 Q HA 0.375 4.714 4.340 -0.002 0.000 0.257 79 Q C 0.158 176.219 176.000 0.102 0.000 0.975 79 Q CA 0.154 55.887 55.803 -0.116 0.000 0.933 79 Q CB 1.255 29.868 28.738 -0.207 0.000 1.195 79 Q HN 1.093 nan 8.270 nan 0.000 0.426 80 V N 1.661 121.632 119.914 0.095 0.000 3.330 80 V HA 0.497 4.616 4.120 -0.002 0.000 0.309 80 V C 0.782 176.949 176.094 0.122 0.000 1.481 80 V CA 0.099 62.458 62.300 0.099 0.000 1.068 80 V CB 0.246 32.060 31.823 -0.015 0.000 0.935 80 V HN 0.563 nan 8.190 nan 0.000 0.453 81 G N 0.491 109.426 108.800 0.225 0.000 2.690 81 G HA2 0.424 4.383 3.960 -0.002 0.000 0.239 81 G HA3 0.424 4.383 3.960 -0.002 0.000 0.239 81 G C -0.230 174.900 174.900 0.383 0.000 1.233 81 G CA 0.894 46.190 45.100 0.328 0.000 0.847 81 G HN 0.959 nan 8.290 nan 0.000 0.588 82 S N -1.390 114.534 115.700 0.374 0.000 2.611 82 S HA 0.206 4.675 4.470 -0.002 0.000 0.270 82 S C 0.607 175.223 174.600 0.026 0.000 1.131 82 S CA -0.172 58.188 58.200 0.266 0.000 0.826 82 S CB 1.116 64.411 63.200 0.158 0.000 1.095 82 S HN 0.602 nan 8.310 nan 0.000 0.461 83 V N 2.245 122.034 119.914 -0.208 0.000 3.041 83 V HA 0.119 4.238 4.120 -0.002 0.000 0.260 83 V C 1.078 177.130 176.094 -0.070 0.000 1.105 83 V CA 1.061 63.194 62.300 -0.279 0.000 1.125 83 V CB -0.720 30.880 31.823 -0.372 0.000 0.730 83 V HN 0.716 nan 8.190 nan 0.000 0.479 84 N N 1.415 120.105 118.700 -0.017 0.000 2.439 84 N HA 0.070 4.810 4.740 -0.002 0.000 0.243 84 N C 0.646 176.169 175.510 0.021 0.000 1.088 84 N CA -0.176 52.878 53.050 0.007 0.000 0.940 84 N CB 1.226 39.716 38.487 0.005 0.000 1.180 84 N HN 0.189 nan 8.380 nan 0.000 0.505 85 L N 4.923 126.157 121.223 0.017 0.000 2.131 85 L HA -0.027 4.313 4.340 -0.002 0.000 0.210 85 L C 1.737 178.570 176.870 -0.062 0.000 1.092 85 L CA 1.778 56.608 54.840 -0.018 0.000 0.759 85 L CB -0.163 41.885 42.059 -0.018 0.000 0.903 85 L HN 0.471 nan 8.230 nan 0.000 0.435 86 K N -0.552 119.825 120.400 -0.037 0.000 2.148 86 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 86 K C 2.035 178.613 176.600 -0.037 0.000 1.050 86 K CA 1.474 57.737 56.287 -0.041 0.000 0.942 86 K CB -0.119 32.365 32.500 -0.027 0.000 0.724 86 K HN 0.503 nan 8.250 nan 0.000 0.446 87 E N 0.910 121.097 120.200 -0.021 0.000 2.072 87 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 87 E C 1.969 178.560 176.600 -0.015 0.000 0.985 87 E CA 0.931 57.324 56.400 -0.011 0.000 0.801 87 E CB -0.009 29.697 29.700 0.009 0.000 0.750 87 E HN 0.287 nan 8.360 nan 0.000 0.452 88 A N 0.616 123.420 122.820 -0.028 0.000 1.883 88 A HA -0.173 4.146 4.320 -0.002 0.000 0.217 88 A C 2.414 179.938 177.584 -0.100 0.000 1.186 88 A CA 1.658 53.657 52.037 -0.064 0.000 0.624 88 A CB -0.810 18.098 19.000 -0.154 0.000 0.822 88 A HN 0.232 nan 8.150 nan 0.000 0.444 89 V N -0.108 119.737 119.914 -0.115 0.000 2.295 89 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 89 V C 2.540 178.596 176.094 -0.063 0.000 1.049 89 V CA 2.369 64.607 62.300 -0.104 0.000 1.024 89 V CB -0.761 31.002 31.823 -0.101 0.000 0.648 89 V HN 0.769 nan 8.190 nan 0.000 0.447 90 E N -0.073 120.102 120.200 -0.043 0.000 2.058 90 E HA -0.244 4.105 4.350 -0.002 0.000 0.194 90 E C 2.234 178.835 176.600 0.002 0.000 0.997 90 E CA 1.631 58.018 56.400 -0.022 0.000 0.801 90 E CB -0.149 29.536 29.700 -0.026 0.000 0.746 90 E HN 0.552 nan 8.360 nan 0.000 0.450 91 L N -0.169 121.060 121.223 0.009 0.000 2.093 91 L HA -0.081 4.258 4.340 -0.002 0.000 0.208 91 L C 2.607 179.445 176.870 -0.054 0.000 1.085 91 L CA 1.081 55.952 54.840 0.052 0.000 0.755 91 L CB -0.554 41.569 42.059 0.106 0.000 0.904 91 L HN 0.295 nan 8.230 nan 0.000 0.435 92 G N -0.008 108.738 108.800 -0.091 0.000 2.418 92 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.217 92 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.217 92 G C 1.674 176.504 174.900 -0.117 0.000 1.158 92 G CA 0.529 45.542 45.100 -0.145 0.000 0.771 92 G HN 0.287 nan 8.290 nan 0.000 0.545 93 K N -0.767 119.600 120.400 -0.054 0.000 2.026 93 K HA -0.116 4.203 4.320 -0.002 0.000 0.208 93 K C 2.224 178.831 176.600 0.011 0.000 1.048 93 K CA 1.252 57.525 56.287 -0.023 0.000 0.929 93 K CB -0.380 32.122 32.500 0.004 0.000 0.713 93 K HN 0.348 nan 8.250 nan 0.000 0.439 94 Y N 1.697 121.934 120.300 -0.105 0.000 2.128 94 Y HA -0.253 4.297 4.550 -0.001 0.000 0.284 94 Y C 2.289 178.098 175.900 -0.151 0.000 1.154 94 Y CA 1.328 59.375 58.100 -0.089 0.000 1.149 94 Y CB -0.608 37.822 38.460 -0.049 0.000 0.976 94 Y HN 0.058 nan 8.280 nan 0.000 0.505 95 A N -1.141 121.462 122.820 -0.361 0.000 1.933 95 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 95 A C 2.246 179.675 177.584 -0.259 0.000 1.175 95 A CA 2.206 53.868 52.037 -0.625 0.000 0.628 95 A CB -1.248 17.079 19.000 -1.121 0.000 0.814 95 A HN 0.502 nan 8.150 nan 0.000 0.444 96 T N 0.004 114.447 114.554 -0.185 0.000 2.821 96 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 96 T C 1.701 176.358 174.700 -0.072 0.000 1.046 96 T CA 1.630 63.677 62.100 -0.089 0.000 1.139 96 T CB -0.235 68.590 68.868 -0.071 0.000 0.871 96 T HN 0.673 nan 8.240 nan 0.000 0.454 97 E N 0.777 120.921 120.200 -0.093 0.000 2.153 97 E HA -0.003 4.346 4.350 -0.002 0.000 0.194 97 E C 1.922 178.456 176.600 -0.110 0.000 0.988 97 E CA 0.692 57.045 56.400 -0.078 0.000 0.811 97 E CB -0.222 29.453 29.700 -0.042 0.000 0.746 97 E HN 0.420 nan 8.360 nan 0.000 0.466 98 L N -0.690 120.429 121.223 -0.174 0.000 2.478 98 L HA 0.050 4.389 4.340 -0.002 0.000 0.223 98 L C 1.404 178.238 176.870 -0.060 0.000 1.140 98 L CA 0.598 55.359 54.840 -0.132 0.000 0.842 98 L CB -0.036 41.939 42.059 -0.139 0.000 0.953 98 L HN 0.369 nan 8.230 nan 0.000 0.452 99 G N -1.812 106.967 108.800 -0.034 0.000 2.148 99 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.203 99 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.203 99 G C -0.032 174.825 174.900 -0.072 0.000 0.993 99 G CA -0.655 44.410 45.100 -0.058 0.000 0.661 99 G HN 0.147 nan 8.290 nan 0.000 0.518 100 Y N 1.720 121.942 120.300 -0.131 0.000 2.597 100 Y HA 0.176 4.725 4.550 -0.002 0.000 0.336 100 Y C 1.784 177.640 175.900 -0.074 0.000 1.216 100 Y CA 0.695 58.728 58.100 -0.112 0.000 1.463 100 Y CB 0.545 38.891 38.460 -0.191 0.000 1.303 100 Y HN 0.145 nan 8.280 nan 0.000 0.576 101 D N 0.901 121.336 120.400 0.059 0.000 2.178 101 D HA -0.093 4.546 4.640 -0.002 0.000 0.202 101 D C 0.174 176.507 176.300 0.054 0.000 0.974 101 D CA 1.167 55.197 54.000 0.050 0.000 0.841 101 D CB 0.252 41.096 40.800 0.072 0.000 0.953 101 D HN 0.367 nan 8.370 nan 0.000 0.478 102 C N -0.132 119.204 119.300 0.059 0.000 3.285 102 C HA 0.494 4.953 4.460 -0.002 0.000 0.325 102 C C -1.346 173.631 174.990 -0.020 0.000 1.304 102 C CA -0.909 58.119 59.018 0.015 0.000 1.319 102 C CB 0.534 28.275 27.740 0.001 0.000 1.640 102 C HN 0.047 nan 8.230 nan 0.000 0.477 103 L N 2.457 123.655 121.223 -0.041 0.000 2.331 103 L HA 0.845 5.185 4.340 -0.002 0.000 0.268 103 L C 0.164 177.020 176.870 -0.024 0.000 1.015 103 L CA -0.134 54.661 54.840 -0.074 0.000 0.807 103 L CB 1.769 43.783 42.059 -0.074 0.000 1.293 103 L HN 0.721 nan 8.230 nan 0.000 0.451 104 S N -0.045 115.658 115.700 0.005 0.000 2.588 104 S HA 0.910 5.379 4.470 -0.002 0.000 0.275 104 S C -1.707 173.052 174.600 0.264 0.000 1.130 104 S CA -0.279 58.016 58.200 0.157 0.000 0.855 104 S CB 2.029 65.358 63.200 0.215 0.000 1.116 104 S HN 0.809 nan 8.310 nan 0.000 0.472 105 A N 1.962 125.049 122.820 0.446 0.000 2.513 105 A HA 0.634 4.953 4.320 -0.002 0.000 0.296 105 A C -0.722 177.035 177.584 0.289 0.000 1.052 105 A CA -0.467 51.817 52.037 0.412 0.000 0.714 105 A CB 1.084 20.282 19.000 0.330 0.000 1.279 105 A HN 1.145 nan 8.150 nan 0.000 0.397 106 V N 2.518 122.433 119.914 0.001 0.000 2.843 106 V HA 0.453 4.572 4.120 -0.002 0.000 0.305 106 V C 1.019 177.008 176.094 -0.176 0.000 1.065 106 V CA 0.774 62.733 62.300 -0.568 0.000 1.116 106 V CB 1.257 32.862 31.823 -0.363 0.000 0.968 106 V HN 1.335 nan 8.190 nan 0.000 0.487 107 T N 6.659 121.088 114.554 -0.208 0.000 2.934 107 T HA 0.204 4.553 4.350 -0.002 0.000 0.306 107 T C -2.357 172.139 174.700 -0.340 0.000 1.042 107 T CA -0.900 61.019 62.100 -0.301 0.000 1.145 107 T CB 0.525 69.329 68.868 -0.108 0.000 0.982 107 T HN 0.736 nan 8.240 nan 0.000 0.544 108 P HA 0.180 nan 4.420 nan 0.000 0.266 108 P C -0.620 176.675 177.300 -0.008 0.000 1.195 108 P CA -0.243 62.492 63.100 -0.609 0.000 0.768 108 P CB 0.302 31.236 31.700 -1.277 0.000 0.838 109 F N 0.791 120.811 119.950 0.116 0.000 2.900 109 F HA 0.531 5.057 4.527 -0.002 0.000 0.375 109 F C 1.411 177.359 175.800 0.247 0.000 1.258 109 F CA -1.268 56.819 58.000 0.146 0.000 1.094 109 F CB -0.316 38.674 39.000 -0.017 0.000 1.505 109 F HN 0.437 nan 8.300 nan 0.000 0.510 110 Y N -1.066 119.345 120.300 0.185 0.000 2.750 110 Y HA -0.382 4.167 4.550 -0.002 0.000 0.477 110 Y C -0.329 175.405 175.900 -0.277 0.000 1.138 110 Y CA 1.399 59.433 58.100 -0.110 0.000 2.829 110 Y CB -1.729 36.535 38.460 -0.325 0.000 1.073 110 Y HN 0.538 nan 8.280 nan 0.000 0.590 111 Y N 2.037 122.342 120.300 0.009 0.000 2.299 111 Y HA 0.343 4.892 4.550 -0.002 0.000 0.335 111 Y C 0.769 176.394 175.900 -0.458 0.000 1.287 111 Y CA -0.176 57.715 58.100 -0.348 0.000 1.424 111 Y CB 0.265 38.255 38.460 -0.784 0.000 1.326 111 Y HN -0.011 nan 8.280 nan 0.000 0.567 112 K N 3.319 123.578 120.400 -0.235 0.000 2.142 112 K HA 0.171 4.490 4.320 -0.002 0.000 0.250 112 K C -1.494 174.979 176.600 -0.213 0.000 1.148 112 K CA -0.115 56.075 56.287 -0.162 0.000 1.040 112 K CB -0.958 31.483 32.500 -0.098 0.000 1.569 112 K HN 0.464 nan 8.250 nan 0.000 0.361 113 F N 0.902 120.861 119.950 0.015 0.000 2.459 113 F HA 0.036 4.562 4.527 -0.001 0.000 0.346 113 F C 1.621 177.411 175.800 -0.017 0.000 1.128 113 F CA 0.013 57.997 58.000 -0.027 0.000 1.268 113 F CB 0.494 39.443 39.000 -0.086 0.000 1.161 113 F HN 0.322 nan 8.300 nan 0.000 0.583 114 S N 2.327 118.130 115.700 0.171 0.000 2.624 114 S HA 0.114 4.583 4.470 -0.002 0.000 0.263 114 S C 0.830 175.502 174.600 0.120 0.000 1.287 114 S CA -0.624 57.650 58.200 0.123 0.000 0.990 114 S CB 0.363 63.615 63.200 0.087 0.000 0.950 114 S HN 0.614 nan 8.310 nan 0.000 0.561 115 F N 2.550 122.518 119.950 0.030 0.000 2.102 115 F HA 0.127 4.653 4.527 -0.002 0.000 0.298 115 F C -1.168 174.649 175.800 0.029 0.000 1.105 115 F CA 0.939 58.946 58.000 0.012 0.000 1.239 115 F CB -1.627 37.364 39.000 -0.015 0.000 0.991 115 F HN 0.450 nan 8.300 nan 0.000 0.474 116 P HA -0.189 nan 4.420 nan 0.000 0.216 116 P C 1.256 178.469 177.300 -0.145 0.000 1.150 116 P CA 2.128 65.153 63.100 -0.125 0.000 0.843 116 P CB -0.083 31.623 31.700 0.011 0.000 0.787 117 E N -0.825 119.327 120.200 -0.082 0.000 2.072 117 E HA -0.122 4.227 4.350 -0.002 0.000 0.191 117 E C 2.011 178.532 176.600 -0.133 0.000 0.985 117 E CA 0.841 57.215 56.400 -0.043 0.000 0.801 117 E CB -0.519 29.218 29.700 0.062 0.000 0.750 117 E HN 0.232 nan 8.360 nan 0.000 0.452 118 I N 1.131 121.559 120.570 -0.235 0.000 2.226 118 I HA -0.284 3.885 4.170 -0.002 0.000 0.245 118 I C 2.533 178.522 176.117 -0.213 0.000 1.100 118 I CA 1.127 62.247 61.300 -0.300 0.000 1.374 118 I CB -0.129 37.730 38.000 -0.235 0.000 1.057 118 I HN 0.014 nan 8.210 nan 0.000 0.413 119 K N 0.134 120.284 120.400 -0.416 0.000 2.097 119 K HA -0.256 4.063 4.320 -0.002 0.000 0.205 119 K C 2.378 178.950 176.600 -0.047 0.000 1.050 119 K CA 1.318 57.459 56.287 -0.244 0.000 0.938 119 K CB -0.249 31.961 32.500 -0.483 0.000 0.718 119 K HN 0.390 nan 8.250 nan 0.000 0.442 120 H N -0.626 118.368 119.070 -0.127 0.000 2.423 120 H HA -0.179 4.376 4.556 -0.002 0.000 0.297 120 H C 1.837 177.135 175.328 -0.050 0.000 1.075 120 H CA 1.799 57.805 56.048 -0.070 0.000 1.342 120 H CB -0.010 29.709 29.762 -0.073 0.000 1.395 120 H HN 0.383 nan 8.280 nan 0.000 0.530 121 Y N 0.725 120.845 120.300 -0.300 0.000 2.145 121 Y HA -0.281 4.268 4.550 -0.002 0.000 0.286 121 Y C 1.911 177.589 175.900 -0.369 0.000 1.145 121 Y CA 1.801 59.657 58.100 -0.408 0.000 1.148 121 Y CB -0.828 37.328 38.460 -0.506 0.000 0.981 121 Y HN 0.068 nan 8.280 nan 0.000 0.507 122 Y N 1.009 121.269 120.300 -0.066 0.000 2.145 122 Y HA -0.231 4.318 4.550 -0.001 0.000 0.286 122 Y C 2.400 178.192 175.900 -0.180 0.000 1.145 122 Y CA 1.799 59.820 58.100 -0.132 0.000 1.148 122 Y CB -0.843 37.620 38.460 0.006 0.000 0.981 122 Y HN 0.186 nan 8.280 nan 0.000 0.507 123 D N -0.977 119.411 120.400 -0.020 0.000 2.149 123 D HA -0.142 4.498 4.640 -0.002 0.000 0.198 123 D C 2.050 178.248 176.300 -0.170 0.000 0.990 123 D CA 1.845 55.799 54.000 -0.076 0.000 0.839 123 D CB -0.441 40.319 40.800 -0.066 0.000 0.948 123 D HN 0.326 nan 8.370 nan 0.000 0.460 124 T N 0.668 115.027 114.554 -0.326 0.000 2.812 124 T HA -0.006 4.343 4.350 -0.002 0.000 0.264 124 T C 2.255 176.816 174.700 -0.232 0.000 1.042 124 T CA 0.367 62.275 62.100 -0.320 0.000 1.140 124 T CB -0.036 68.567 68.868 -0.443 0.000 0.870 124 T HN 0.143 nan 8.240 nan 0.000 0.445 125 I N 0.641 121.045 120.570 -0.276 0.000 2.179 125 I HA -0.119 4.050 4.170 -0.002 0.000 0.242 125 I C 2.217 178.256 176.117 -0.129 0.000 1.088 125 I CA 1.263 62.424 61.300 -0.232 0.000 1.357 125 I CB -0.349 37.472 38.000 -0.299 0.000 1.051 125 I HN 0.201 nan 8.210 nan 0.000 0.409 126 I N 0.619 121.135 120.570 -0.090 0.000 2.179 126 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 126 I C 2.786 178.873 176.117 -0.050 0.000 1.088 126 I CA 1.469 62.742 61.300 -0.045 0.000 1.357 126 I CB -0.513 37.480 38.000 -0.010 0.000 1.051 126 I HN 0.185 nan 8.210 nan 0.000 0.409 127 A N 0.274 123.056 122.820 -0.063 0.000 1.873 127 A HA -0.173 4.146 4.320 -0.002 0.000 0.215 127 A C 2.187 179.741 177.584 -0.050 0.000 1.186 127 A CA 1.408 53.416 52.037 -0.049 0.000 0.616 127 A CB -0.422 18.547 19.000 -0.053 0.000 0.823 127 A HN 0.327 nan 8.150 nan 0.000 0.442 128 E N -0.355 119.803 120.200 -0.070 0.000 2.268 128 E HA -0.107 4.242 4.350 -0.002 0.000 0.195 128 E C 2.070 178.638 176.600 -0.053 0.000 0.995 128 E CA 1.664 58.027 56.400 -0.062 0.000 0.836 128 E CB -0.377 29.275 29.700 -0.080 0.000 0.763 128 E HN 0.863 nan 8.360 nan 0.000 0.491 129 T N -4.466 110.054 114.554 -0.057 0.000 3.038 129 T HA 0.300 4.649 4.350 -0.002 0.000 0.244 129 T C 1.646 176.323 174.700 -0.037 0.000 1.016 129 T CA 0.865 62.934 62.100 -0.051 0.000 1.098 129 T CB 0.581 69.410 68.868 -0.065 0.000 0.954 129 T HN 0.176 nan 8.240 nan 0.000 0.469 130 G N 0.870 109.650 108.800 -0.032 0.000 2.175 130 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.244 130 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.244 130 G C 0.222 175.111 174.900 -0.018 0.000 0.982 130 G CA 0.168 45.255 45.100 -0.021 0.000 0.641 130 G HN 0.769 nan 8.290 nan 0.000 0.527 131 S N 0.830 116.515 115.700 -0.025 0.000 2.646 131 S HA 0.600 5.069 4.470 -0.002 0.000 0.276 131 S C 0.448 175.044 174.600 -0.007 0.000 1.222 131 S CA -0.726 57.462 58.200 -0.019 0.000 1.014 131 S CB 0.916 64.094 63.200 -0.036 0.000 0.991 131 S HN 0.413 nan 8.310 nan 0.000 0.533 132 N N 0.998 119.700 118.700 0.004 0.000 2.424 132 N HA 0.419 5.158 4.740 -0.002 0.000 0.257 132 N C -0.516 175.006 175.510 0.020 0.000 1.250 132 N CA -0.160 52.901 53.050 0.018 0.000 0.946 132 N CB 0.387 38.890 38.487 0.027 0.000 1.175 132 N HN 0.439 nan 8.380 nan 0.000 0.477 133 M N 1.001 120.623 119.600 0.037 0.000 2.446 133 M HA 0.512 4.991 4.480 -0.002 0.000 0.294 133 M C -1.832 174.504 176.300 0.060 0.000 1.158 133 M CA -0.315 55.013 55.300 0.046 0.000 0.899 133 M CB 1.403 34.036 32.600 0.054 0.000 1.687 133 M HN 0.407 nan 8.290 nan 0.000 0.455 134 I N 5.554 126.162 120.570 0.064 0.000 2.355 134 I HA 0.480 4.649 4.170 -0.002 0.000 0.288 134 I C -0.150 176.073 176.117 0.176 0.000 0.999 134 I CA -1.088 60.269 61.300 0.095 0.000 1.163 134 I CB 1.361 39.307 38.000 -0.091 0.000 1.316 134 I HN 0.654 nan 8.210 nan 0.000 0.454 135 V N 4.997 124.995 119.914 0.139 0.000 3.214 135 V HA 0.631 4.750 4.120 -0.002 0.000 0.306 135 V C -0.745 175.596 176.094 0.412 0.000 1.078 135 V CA -0.255 62.102 62.300 0.095 0.000 1.077 135 V CB 1.339 33.000 31.823 -0.271 0.000 1.121 135 V HN 0.785 nan 8.190 nan 0.000 0.468 136 Y N 0.225 120.694 120.300 0.282 0.000 2.661 136 Y HA 0.701 5.250 4.550 -0.002 0.000 0.339 136 Y C -0.821 175.214 175.900 0.226 0.000 1.186 136 Y CA -0.244 57.997 58.100 0.235 0.000 1.137 136 Y CB 0.503 39.072 38.460 0.180 0.000 1.354 136 Y HN 1.189 nan 8.280 nan 0.000 0.469 137 S N 3.522 119.343 115.700 0.202 0.000 2.632 137 S HA 0.880 5.349 4.470 -0.002 0.000 0.289 137 S C -0.805 173.865 174.600 0.116 0.000 1.115 137 S CA -0.441 57.786 58.200 0.045 0.000 0.889 137 S CB 1.947 65.178 63.200 0.052 0.000 1.116 137 S HN 1.379 nan 8.310 nan 0.000 0.486 138 I N -0.816 119.767 120.570 0.023 0.000 2.822 138 I HA 0.849 5.018 4.170 -0.002 0.000 0.312 138 I C -2.448 173.667 176.117 -0.003 0.000 1.011 138 I CA -1.962 59.345 61.300 0.012 0.000 1.105 138 I CB 1.189 39.136 38.000 -0.089 0.000 1.291 138 I HN 0.687 nan 8.210 nan 0.000 0.474 146 M N 0.001 119.605 119.600 0.007 0.000 4.045 146 M HA -0.086 4.393 4.480 -0.002 0.000 0.157 146 M C -0.358 175.950 176.300 0.014 0.000 1.532 146 M CA 0.864 56.121 55.300 -0.072 0.000 1.097 146 M CB -0.934 31.572 32.600 -0.157 0.000 1.346 146 M HN 0.085 nan 8.290 nan 0.000 0.192 147 G N 3.856 112.644 108.800 -0.019 0.000 2.510 147 G HA2 0.585 4.544 3.960 -0.002 0.000 0.280 147 G HA3 0.585 4.544 3.960 -0.002 0.000 0.280 147 G C 0.763 175.769 174.900 0.177 0.000 1.386 147 G CA -0.348 44.803 45.100 0.084 0.000 1.047 147 G HN 0.802 nan 8.290 nan 0.000 0.527 148 I N 0.020 120.677 120.570 0.145 0.000 2.163 148 I HA -0.163 4.006 4.170 -0.002 0.000 0.243 148 I C 2.546 178.748 176.117 0.141 0.000 1.085 148 I CA 1.707 63.119 61.300 0.187 0.000 1.347 148 I CB -0.824 37.221 38.000 0.075 0.000 1.044 148 I HN 0.812 nan 8.210 nan 0.000 0.408 149 E N 0.583 120.791 120.200 0.013 0.000 2.110 149 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 149 E C 2.116 178.593 176.600 -0.206 0.000 0.988 149 E CA 1.199 57.565 56.400 -0.057 0.000 0.804 149 E CB 0.062 29.711 29.700 -0.084 0.000 0.745 149 E HN 0.559 nan 8.360 nan 0.000 0.458 150 Q N -0.789 118.789 119.800 -0.370 0.000 2.137 150 Q HA -0.090 4.249 4.340 -0.002 0.000 0.198 150 Q C 1.900 177.623 176.000 -0.462 0.000 0.960 150 Q CA 1.121 56.466 55.803 -0.763 0.000 0.847 150 Q CB -0.036 28.091 28.738 -1.019 0.000 0.915 150 Q HN 0.313 nan 8.270 nan 0.000 0.448 151 F N 0.139 119.899 119.950 -0.316 0.000 2.234 151 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 151 F C 2.275 177.560 175.800 -0.858 0.000 1.087 151 F CA 1.238 58.876 58.000 -0.604 0.000 1.340 151 F CB -0.708 37.930 39.000 -0.604 0.000 1.031 151 F HN 0.136 nan 8.300 nan 0.000 0.500 152 G N -0.317 108.275 108.800 -0.347 0.000 2.421 152 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.216 152 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.216 152 G C 1.668 176.481 174.900 -0.145 0.000 1.171 152 G CA 0.729 45.653 45.100 -0.293 0.000 0.775 152 G HN 0.197 nan 8.290 nan 0.000 0.543 153 E N 0.559 120.726 120.200 -0.054 0.000 2.058 153 E HA -0.074 4.275 4.350 -0.002 0.000 0.194 153 E C 2.720 179.389 176.600 0.115 0.000 0.997 153 E CA 0.581 57.035 56.400 0.090 0.000 0.801 153 E CB -0.439 29.411 29.700 0.250 0.000 0.746 153 E HN 0.463 nan 8.360 nan 0.000 0.450 154 L N -0.051 121.218 121.223 0.077 0.000 2.083 154 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 154 L C 2.241 179.183 176.870 0.119 0.000 1.083 154 L CA 0.980 55.858 54.840 0.063 0.000 0.752 154 L CB -0.513 41.532 42.059 -0.024 0.000 0.899 154 L HN 0.131 nan 8.230 nan 0.000 0.433 155 Y N 0.231 120.463 120.300 -0.114 0.000 2.578 155 Y HA -0.056 4.494 4.550 -0.001 0.000 0.297 155 Y C 2.221 178.085 175.900 -0.059 0.000 1.176 155 Y CA -0.098 57.890 58.100 -0.187 0.000 1.315 155 Y CB -0.882 37.195 38.460 -0.638 0.000 1.031 155 Y HN 0.160 nan 8.280 nan 0.000 0.524 156 K N 0.105 120.577 120.400 0.120 0.000 2.283 156 K HA -0.119 4.200 4.320 -0.002 0.000 0.202 156 K C 0.770 177.435 176.600 0.109 0.000 1.048 156 K CA 0.462 56.815 56.287 0.109 0.000 0.948 156 K CB -0.048 32.507 32.500 0.091 0.000 0.742 156 K HN 0.058 nan 8.250 nan 0.000 0.458 157 N N 1.659 120.428 118.700 0.115 0.000 2.401 157 N HA 0.015 4.754 4.740 -0.002 0.000 0.255 157 N C -1.883 173.695 175.510 0.112 0.000 1.110 157 N CA -1.755 51.353 53.050 0.097 0.000 0.949 157 N CB 1.224 39.763 38.487 0.086 0.000 1.110 157 N HN -0.061 nan 8.380 nan 0.000 0.490 158 P HA -0.074 nan 4.420 nan 0.000 0.230 158 P C 0.168 177.502 177.300 0.056 0.000 1.158 158 P CA 1.018 64.166 63.100 0.081 0.000 0.769 158 P CB 0.391 32.124 31.700 0.056 0.000 0.807 159 K N -0.412 120.021 120.400 0.054 0.000 2.444 159 K HA 0.143 4.462 4.320 -0.002 0.000 0.193 159 K C 0.353 176.985 176.600 0.054 0.000 1.024 159 K CA -0.010 56.301 56.287 0.040 0.000 1.077 159 K CB 0.313 32.831 32.500 0.029 0.000 0.833 159 K HN 0.009 nan 8.250 nan 0.000 0.517 160 V N 2.918 122.882 119.914 0.083 0.000 2.405 160 V HA 0.042 4.161 4.120 -0.002 0.000 0.264 160 V C 1.239 177.381 176.094 0.079 0.000 1.048 160 V CA 0.101 62.464 62.300 0.104 0.000 0.966 160 V CB 0.674 32.604 31.823 0.178 0.000 1.015 160 V HN 0.255 nan 8.190 nan 0.000 0.477 161 L N 4.212 125.486 121.223 0.086 0.000 2.270 161 L HA 0.383 4.722 4.340 -0.002 0.000 0.210 161 L C 1.242 178.160 176.870 0.080 0.000 1.104 161 L CA 1.046 55.926 54.840 0.066 0.000 0.804 161 L CB -0.281 41.874 42.059 0.160 0.000 0.937 161 L HN 0.846 nan 8.230 nan 0.000 0.450 162 G N -0.864 108.056 108.800 0.200 0.000 2.367 162 G HA2 0.266 4.226 3.960 -0.002 0.000 0.272 162 G HA3 0.266 4.226 3.960 -0.002 0.000 0.272 162 G C -1.987 173.202 174.900 0.481 0.000 1.271 162 G CA 0.016 45.282 45.100 0.277 0.000 0.893 162 G HN -0.232 nan 8.290 nan 0.000 0.485 163 V N 0.164 120.376 119.914 0.498 0.000 2.841 163 V HA 0.791 4.910 4.120 -0.002 0.000 0.310 163 V C -0.628 175.753 176.094 0.477 0.000 1.090 163 V CA -0.813 61.765 62.300 0.464 0.000 0.930 163 V CB 1.839 33.896 31.823 0.389 0.000 1.014 163 V HN 0.896 nan 8.190 nan 0.000 0.425 164 K N 5.677 126.278 120.400 0.337 0.000 2.250 164 K HA 0.297 4.616 4.320 -0.002 0.000 0.280 164 K C -1.160 175.526 176.600 0.143 0.000 1.098 164 K CA -0.439 55.941 56.287 0.155 0.000 0.916 164 K CB 0.353 32.754 32.500 -0.165 0.000 1.209 164 K HN 0.618 nan 8.250 nan 0.000 0.461 165 F N 4.386 124.313 119.950 -0.039 0.000 2.438 165 F HA 0.038 4.565 4.527 -0.001 0.000 0.360 165 F C 1.235 176.882 175.800 -0.255 0.000 1.118 165 F CA 0.449 58.404 58.000 -0.074 0.000 1.164 165 F CB 0.947 39.900 39.000 -0.078 0.000 1.131 165 F HN 0.652 nan 8.300 nan 0.000 0.527 166 T N 1.728 116.127 114.554 -0.258 0.000 2.969 166 T HA 0.439 4.788 4.350 -0.002 0.000 0.250 166 T C 0.714 175.499 174.700 0.142 0.000 1.021 166 T CA 0.257 62.285 62.100 -0.121 0.000 1.003 166 T CB -0.037 68.801 68.868 -0.051 0.000 1.040 166 T HN 0.508 nan 8.240 nan 0.000 0.492 167 A N 1.202 123.999 122.820 -0.038 0.000 2.363 167 A HA 0.650 4.969 4.320 -0.002 0.000 0.270 167 A C 1.204 178.895 177.584 0.177 0.000 1.121 167 A CA -0.194 51.868 52.037 0.042 0.000 0.800 167 A CB 0.040 18.986 19.000 -0.091 0.000 1.052 167 A HN 0.476 nan 8.150 nan 0.000 0.493 168 G N 1.609 110.487 108.800 0.129 0.000 3.263 168 G HA2 0.252 4.211 3.960 -0.002 0.000 0.246 168 G HA3 0.252 4.211 3.960 -0.002 0.000 0.246 168 G C -0.124 174.868 174.900 0.153 0.000 0.982 168 G CA 0.187 45.310 45.100 0.040 0.000 1.897 168 G HN 0.706 nan 8.290 nan 0.000 0.624 169 D N 0.167 120.659 120.400 0.153 0.000 2.473 169 D HA 0.253 4.892 4.640 -0.002 0.000 0.226 169 D C 0.520 176.925 176.300 0.175 0.000 1.089 169 D CA -1.039 53.099 54.000 0.229 0.000 0.883 169 D CB 0.406 41.335 40.800 0.215 0.000 1.029 169 D HN 0.069 nan 8.370 nan 0.000 0.517 170 F N 2.257 122.314 119.950 0.178 0.000 2.661 170 F HA -0.032 4.494 4.527 -0.002 0.000 0.298 170 F C 1.535 177.434 175.800 0.165 0.000 1.137 170 F CA 0.174 58.248 58.000 0.123 0.000 1.454 170 F CB -0.149 38.880 39.000 0.049 0.000 1.103 170 F HN 0.456 nan 8.300 nan 0.000 0.577 171 Y N 0.321 120.724 120.300 0.171 0.000 2.206 171 Y HA -0.110 4.439 4.550 -0.002 0.000 0.292 171 Y C 2.136 178.079 175.900 0.073 0.000 1.123 171 Y CA 1.023 59.186 58.100 0.105 0.000 1.142 171 Y CB -0.827 37.692 38.460 0.097 0.000 1.006 171 Y HN 0.062 nan 8.280 nan 0.000 0.518 172 L N 0.041 121.263 121.223 -0.003 0.000 2.042 172 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 172 L C 2.273 179.094 176.870 -0.082 0.000 1.076 172 L CA 1.689 56.490 54.840 -0.064 0.000 0.749 172 L CB -1.227 40.932 42.059 0.167 0.000 0.893 172 L HN 0.357 nan 8.230 nan 0.000 0.432 173 L N -0.199 120.921 121.223 -0.172 0.000 2.012 173 L HA -0.213 4.127 4.340 -0.002 0.000 0.210 173 L C 2.566 179.256 176.870 -0.300 0.000 1.073 173 L CA 2.137 56.620 54.840 -0.595 0.000 0.748 173 L CB -1.020 40.545 42.059 -0.824 0.000 0.891 173 L HN 0.519 nan 8.230 nan 0.000 0.431 174 E N -0.345 119.785 120.200 -0.117 0.000 2.077 174 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 174 E C 2.214 178.769 176.600 -0.075 0.000 0.989 174 E CA 0.988 57.363 56.400 -0.042 0.000 0.800 174 E CB -0.075 29.671 29.700 0.077 0.000 0.746 174 E HN 0.436 nan 8.360 nan 0.000 0.452 175 R N 0.490 120.918 120.500 -0.119 0.000 2.081 175 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 175 R C 2.615 178.835 176.300 -0.132 0.000 1.131 175 R CA 0.615 56.624 56.100 -0.152 0.000 0.960 175 R CB -0.929 29.206 30.300 -0.275 0.000 0.856 175 R HN 0.322 nan 8.270 nan 0.000 0.436 176 L N 0.775 121.924 121.223 -0.123 0.000 2.046 176 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 176 L C 2.356 179.207 176.870 -0.032 0.000 1.077 176 L CA 1.460 56.261 54.840 -0.064 0.000 0.747 176 L CB -0.208 41.759 42.059 -0.153 0.000 0.896 176 L HN 0.056 nan 8.230 nan 0.000 0.432 177 K N 0.342 120.689 120.400 -0.087 0.000 2.148 177 K HA -0.217 4.102 4.320 -0.002 0.000 0.204 177 K C 1.969 178.531 176.600 -0.064 0.000 1.050 177 K CA 1.223 57.474 56.287 -0.060 0.000 0.942 177 K CB 0.009 32.458 32.500 -0.084 0.000 0.724 177 K HN -0.009 nan 8.250 nan 0.000 0.446 178 K N 0.080 120.426 120.400 -0.090 0.000 2.062 178 K HA 0.097 4.417 4.320 -0.002 0.000 0.205 178 K C 1.698 178.196 176.600 -0.170 0.000 1.051 178 K CA 1.510 57.739 56.287 -0.097 0.000 0.941 178 K CB -0.477 31.979 32.500 -0.074 0.000 0.719 178 K HN 0.073 nan 8.250 nan 0.000 0.440 179 A N -0.605 122.039 122.820 -0.294 0.000 1.930 179 A HA 0.027 4.347 4.320 -0.002 0.000 0.215 179 A C 0.174 177.255 177.584 -0.837 0.000 1.176 179 A CA 0.868 52.536 52.037 -0.615 0.000 0.632 179 A CB -0.350 18.131 19.000 -0.865 0.000 0.819 179 A HN 0.335 nan 8.150 nan 0.000 0.445 180 Y N -0.554 119.791 120.300 0.076 0.000 2.658 180 Y HA 0.314 4.863 4.550 -0.002 0.000 0.362 180 Y C -1.913 174.064 175.900 0.128 0.000 1.017 180 Y CA -2.694 55.498 58.100 0.153 0.000 1.134 180 Y CB 0.638 39.228 38.460 0.217 0.000 1.144 180 Y HN 0.218 nan 8.280 nan 0.000 0.655 181 P HA -0.093 nan 4.420 nan 0.000 0.226 181 P C 0.435 177.758 177.300 0.037 0.000 1.153 181 P CA 1.274 64.403 63.100 0.048 0.000 0.777 181 P CB 0.619 32.323 31.700 0.007 0.000 0.794 182 N N -1.329 117.411 118.700 0.067 0.000 2.353 182 N HA 0.002 4.741 4.740 -0.002 0.000 0.185 182 N C 0.221 175.618 175.510 -0.189 0.000 1.098 182 N CA 0.278 53.294 53.050 -0.056 0.000 0.872 182 N CB -0.347 38.095 38.487 -0.075 0.000 0.970 182 N HN 0.361 nan 8.380 nan 0.000 0.467 183 H N -0.151 118.875 119.070 -0.073 0.000 2.481 183 H HA 0.368 4.923 4.556 -0.001 0.000 0.339 183 H C 0.255 175.479 175.328 -0.174 0.000 1.131 183 H CA -0.255 55.675 56.048 -0.196 0.000 1.301 183 H CB 1.226 30.749 29.762 -0.398 0.000 1.476 183 H HN -0.116 nan 8.280 nan 0.000 0.529 184 L N 3.269 124.399 121.223 -0.155 0.000 2.357 184 L HA 0.417 4.757 4.340 -0.002 0.000 0.273 184 L C -0.299 176.355 176.870 -0.359 0.000 1.080 184 L CA -0.377 54.235 54.840 -0.379 0.000 0.803 184 L CB 0.857 42.479 42.059 -0.728 0.000 1.174 184 L HN 0.429 nan 8.230 nan 0.000 0.443 185 I N 0.864 121.158 120.570 -0.459 0.000 2.466 185 I HA 0.303 4.472 4.170 -0.002 0.000 0.289 185 I C -0.983 174.932 176.117 -0.337 0.000 1.026 185 I CA -0.377 60.783 61.300 -0.234 0.000 1.078 185 I CB 1.842 39.742 38.000 -0.168 0.000 1.249 185 I HN 0.422 nan 8.210 nan 0.000 0.429 186 W N 4.981 126.253 121.300 -0.048 0.000 2.376 186 W HA 0.629 5.289 4.660 -0.000 0.000 0.312 186 W C 0.029 176.467 176.519 -0.134 0.000 1.060 186 W CA -0.929 56.356 57.345 -0.100 0.000 1.221 186 W CB 1.907 31.256 29.460 -0.184 0.000 1.281 186 W HN 0.451 nan 8.180 nan 0.000 0.456 187 A N 1.559 124.404 122.820 0.042 0.000 2.440 187 A HA 0.512 4.831 4.320 -0.002 0.000 0.251 187 A C 1.051 178.426 177.584 -0.348 0.000 1.089 187 A CA 0.314 52.229 52.037 -0.203 0.000 0.779 187 A CB 0.525 19.533 19.000 0.014 0.000 1.022 187 A HN 0.846 nan 8.150 nan 0.000 0.492 188 G N 0.951 109.279 108.800 -0.786 0.000 3.126 188 G HA2 0.369 4.328 3.960 -0.002 0.000 0.224 188 G HA3 0.369 4.328 3.960 -0.002 0.000 0.224 188 G C -0.094 174.564 174.900 -0.404 0.000 1.142 188 G CA -0.094 44.688 45.100 -0.529 0.000 0.759 188 G HN 0.644 nan 8.290 nan 0.000 0.550 189 F N 1.122 121.117 119.950 0.076 0.000 2.293 189 F HA 0.504 5.030 4.527 -0.002 0.000 0.370 189 F C 0.186 176.053 175.800 0.111 0.000 1.090 189 F CA -2.640 55.407 58.000 0.079 0.000 1.133 189 F CB 0.842 39.928 39.000 0.143 0.000 1.360 189 F HN -0.209 nan 8.300 nan 0.000 0.489 190 D N 1.387 121.915 120.400 0.213 0.000 2.149 190 D HA -0.206 4.433 4.640 -0.002 0.000 0.198 190 D C 1.945 178.396 176.300 0.251 0.000 0.990 190 D CA 1.607 55.748 54.000 0.236 0.000 0.839 190 D CB -0.115 40.733 40.800 0.079 0.000 0.948 190 D HN 0.686 nan 8.370 nan 0.000 0.460 191 E N 0.235 120.553 120.200 0.197 0.000 2.478 191 E HA -0.117 4.232 4.350 -0.002 0.000 0.198 191 E C 0.912 177.603 176.600 0.151 0.000 1.046 191 E CA 0.452 56.938 56.400 0.143 0.000 0.870 191 E CB -0.238 29.517 29.700 0.092 0.000 0.818 191 E HN 0.363 nan 8.360 nan 0.000 0.527 192 M N 0.532 120.280 119.600 0.248 0.000 3.002 192 M HA 0.310 4.789 4.480 -0.002 0.000 0.398 192 M C 1.265 177.787 176.300 0.370 0.000 1.366 192 M CA -0.220 55.205 55.300 0.208 0.000 0.824 192 M CB 0.700 33.346 32.600 0.076 0.000 1.414 192 M HN -0.015 nan 8.290 nan 0.000 0.501 193 M N 0.755 120.554 119.600 0.332 0.000 2.099 193 M HA -0.172 4.307 4.480 -0.002 0.000 0.262 193 M C 1.891 178.354 176.300 0.272 0.000 1.067 193 M CA 1.909 57.416 55.300 0.346 0.000 1.124 193 M CB 0.108 32.885 32.600 0.295 0.000 1.353 193 M HN 0.511 nan 8.290 nan 0.000 0.410 194 L N 1.703 123.025 121.223 0.164 0.000 1.971 194 L HA -0.102 4.237 4.340 -0.002 0.000 0.215 194 L C -0.924 175.995 176.870 0.081 0.000 1.072 194 L CA 2.442 57.335 54.840 0.087 0.000 0.758 194 L CB -2.337 39.729 42.059 0.011 0.000 0.889 194 L HN 0.165 nan 8.230 nan 0.000 0.433 195 P HA -0.147 nan 4.420 nan 0.000 0.218 195 P C 1.449 178.901 177.300 0.253 0.000 1.148 195 P CA 2.159 65.260 63.100 0.003 0.000 0.822 195 P CB -0.265 31.232 31.700 -0.339 0.000 0.784 196 A N 0.604 123.688 122.820 0.440 0.000 1.872 196 A HA 0.030 4.349 4.320 -0.002 0.000 0.214 196 A C 2.477 180.215 177.584 0.258 0.000 1.187 196 A CA 1.931 54.248 52.037 0.466 0.000 0.614 196 A CB -1.541 17.801 19.000 0.570 0.000 0.826 196 A HN 0.202 nan 8.150 nan 0.000 0.442 197 A N 0.394 123.355 122.820 0.236 0.000 2.019 197 A HA -0.092 4.227 4.320 -0.002 0.000 0.219 197 A C 2.419 180.022 177.584 0.032 0.000 1.164 197 A CA 2.210 54.323 52.037 0.127 0.000 0.644 197 A CB -0.888 18.171 19.000 0.098 0.000 0.805 197 A HN 1.034 nan 8.150 nan 0.000 0.449 198 S N -0.685 115.046 115.700 0.052 0.000 2.481 198 S HA 0.069 4.538 4.470 -0.002 0.000 0.231 198 S C 1.280 175.895 174.600 0.025 0.000 0.996 198 S CA 1.023 59.232 58.200 0.015 0.000 0.942 198 S CB -0.387 62.818 63.200 0.009 0.000 0.768 198 S HN 0.428 nan 8.310 nan 0.000 0.520 199 L N 0.986 122.244 121.223 0.058 0.000 2.700 199 L HA 0.412 4.751 4.340 -0.002 0.000 0.234 199 L C 1.479 178.346 176.870 -0.005 0.000 1.156 199 L CA 0.212 55.073 54.840 0.035 0.000 0.946 199 L CB -0.054 42.045 42.059 0.066 0.000 1.216 199 L HN 0.547 nan 8.230 nan 0.000 0.493 200 G N 0.731 109.524 108.800 -0.012 0.000 2.137 200 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.237 200 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.237 200 G C 0.356 175.236 174.900 -0.034 0.000 1.002 200 G CA 0.145 45.222 45.100 -0.038 0.000 0.702 200 G HN 0.242 nan 8.290 nan 0.000 0.515 201 V N -2.468 117.452 119.914 0.010 0.000 3.178 201 V HA 0.348 4.467 4.120 -0.002 0.000 0.306 201 V C 1.152 177.265 176.094 0.032 0.000 1.107 201 V CA 0.840 63.134 62.300 -0.010 0.000 1.195 201 V CB 0.929 32.777 31.823 0.042 0.000 0.993 201 V HN 0.192 nan 8.190 nan 0.000 0.493 202 D N 2.156 122.481 120.400 -0.125 0.000 2.346 202 D HA 0.313 4.953 4.640 -0.002 0.000 0.206 202 D C 0.728 176.999 176.300 -0.048 0.000 1.001 202 D CA 1.415 55.339 54.000 -0.127 0.000 0.871 202 D CB 1.055 41.597 40.800 -0.430 0.000 0.943 202 D HN 0.966 nan 8.370 nan 0.000 0.518 203 G N -0.163 108.532 108.800 -0.176 0.000 2.489 203 G HA2 0.550 4.509 3.960 -0.002 0.000 0.305 203 G HA3 0.550 4.509 3.960 -0.002 0.000 0.305 203 G C -1.961 172.896 174.900 -0.071 0.000 1.311 203 G CA -0.110 44.861 45.100 -0.214 0.000 0.813 203 G HN 0.173 nan 8.290 nan 0.000 0.480 204 A N -0.652 122.213 122.820 0.075 0.000 2.520 204 A HA 0.788 5.107 4.320 -0.002 0.000 0.298 204 A C -1.333 176.457 177.584 0.343 0.000 1.051 204 A CA -0.468 51.682 52.037 0.188 0.000 0.690 204 A CB 1.275 20.378 19.000 0.172 0.000 1.281 204 A HN 0.832 nan 8.150 nan 0.000 0.402 205 I N 1.858 122.503 120.570 0.124 0.000 2.382 205 I HA 0.636 4.805 4.170 -0.002 0.000 0.286 205 I C 0.519 176.476 176.117 -0.265 0.000 1.002 205 I CA -0.134 61.127 61.300 -0.066 0.000 1.135 205 I CB 2.144 39.852 38.000 -0.487 0.000 1.288 205 I HN 0.832 nan 8.210 nan 0.000 0.448 206 G N 2.306 110.799 108.800 -0.512 0.000 2.718 206 G HA2 0.354 4.313 3.960 -0.002 0.000 0.295 206 G HA3 0.354 4.313 3.960 -0.002 0.000 0.295 206 G C 0.288 174.764 174.900 -0.707 0.000 1.421 206 G CA -0.105 44.456 45.100 -0.897 0.000 0.902 206 G HN 0.558 nan 8.290 nan 0.000 0.501 207 S N -0.883 114.543 115.700 -0.456 0.000 2.406 207 S HA -0.124 4.345 4.470 -0.002 0.000 0.228 207 S C 2.198 176.659 174.600 -0.232 0.000 1.020 207 S CA 2.074 60.115 58.200 -0.265 0.000 0.965 207 S CB -0.514 62.548 63.200 -0.231 0.000 0.798 207 S HN 1.221 nan 8.310 nan 0.000 0.488 208 T N -1.296 113.082 114.554 -0.293 0.000 3.118 208 T HA 0.153 4.502 4.350 -0.002 0.000 0.260 208 T C 1.091 175.853 174.700 0.103 0.000 1.139 208 T CA 0.123 62.173 62.100 -0.083 0.000 1.085 208 T CB -0.744 68.108 68.868 -0.027 0.000 0.934 208 T HN 0.283 nan 8.240 nan 0.000 0.518 209 F N 2.356 122.321 119.950 0.024 0.000 2.502 209 F HA 0.238 4.764 4.527 -0.001 0.000 0.298 209 F C 2.146 177.976 175.800 0.050 0.000 1.111 209 F CA -0.866 57.152 58.000 0.029 0.000 1.445 209 F CB -1.242 37.769 39.000 0.018 0.000 1.081 209 F HN 0.271 nan 8.300 nan 0.000 0.558 210 N N 0.647 119.465 118.700 0.197 0.000 2.348 210 N HA -0.113 4.626 4.740 -0.002 0.000 0.185 210 N C 1.800 177.448 175.510 0.230 0.000 1.019 210 N CA 1.909 55.069 53.050 0.185 0.000 0.880 210 N CB 0.179 38.734 38.487 0.113 0.000 0.965 210 N HN 0.394 nan 8.380 nan 0.000 0.437 211 V N -3.919 116.109 119.914 0.189 0.000 3.539 211 V HA 0.309 4.428 4.120 -0.002 0.000 0.262 211 V C 0.810 177.009 176.094 0.176 0.000 1.381 211 V CA 0.148 62.567 62.300 0.198 0.000 1.060 211 V CB 0.182 32.081 31.823 0.126 0.000 0.842 211 V HN -0.045 nan 8.190 nan 0.000 0.445 212 N N 1.298 120.103 118.700 0.175 0.000 2.338 212 N HA 0.322 5.061 4.740 -0.002 0.000 0.251 212 N C 1.567 177.154 175.510 0.129 0.000 1.199 212 N CA 0.686 53.826 53.050 0.150 0.000 0.879 212 N CB 0.651 39.225 38.487 0.146 0.000 1.159 212 N HN 0.411 nan 8.380 nan 0.000 0.514 213 G N -0.609 108.255 108.800 0.107 0.000 2.450 213 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.220 213 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 213 G C 1.352 176.215 174.900 -0.061 0.000 1.130 213 G CA 0.972 46.072 45.100 0.000 0.000 0.760 213 G HN 0.238 nan 8.290 nan 0.000 0.557 214 V N 0.482 120.385 119.914 -0.019 0.000 2.270 214 V HA -0.135 3.984 4.120 -0.002 0.000 0.245 214 V C 2.920 179.003 176.094 -0.018 0.000 1.043 214 V CA 1.895 64.181 62.300 -0.022 0.000 1.014 214 V CB -0.449 31.371 31.823 -0.005 0.000 0.645 214 V HN 0.309 nan 8.190 nan 0.000 0.447 215 R N 0.055 120.557 120.500 0.004 0.000 2.081 215 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 215 R C 2.436 178.727 176.300 -0.016 0.000 1.131 215 R CA 1.469 57.575 56.100 0.010 0.000 0.960 215 R CB -0.658 29.662 30.300 0.034 0.000 0.856 215 R HN 0.538 nan 8.270 nan 0.000 0.436 216 A N 1.333 124.113 122.820 -0.067 0.000 1.908 216 A HA -0.226 4.093 4.320 -0.002 0.000 0.218 216 A C 2.165 179.644 177.584 -0.175 0.000 1.181 216 A CA 1.559 53.479 52.037 -0.195 0.000 0.627 216 A CB -0.531 18.096 19.000 -0.621 0.000 0.818 216 A HN 0.257 nan 8.150 nan 0.000 0.445 217 R N -0.479 119.927 120.500 -0.156 0.000 2.081 217 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 217 R C 2.357 178.681 176.300 0.040 0.000 1.131 217 R CA 1.822 57.895 56.100 -0.046 0.000 0.960 217 R CB -0.309 29.958 30.300 -0.056 0.000 0.856 217 R HN 0.720 nan 8.270 nan 0.000 0.436 218 Q N 0.142 119.949 119.800 0.011 0.000 2.061 218 Q HA -0.178 4.161 4.340 -0.002 0.000 0.204 218 Q C 2.207 178.225 176.000 0.029 0.000 0.984 218 Q CA 1.956 57.770 55.803 0.018 0.000 0.846 218 Q CB -0.175 28.568 28.738 0.009 0.000 0.902 218 Q HN 0.393 nan 8.270 nan 0.000 0.421 219 I N -0.073 120.522 120.570 0.041 0.000 2.127 219 I HA -0.293 3.876 4.170 -0.002 0.000 0.241 219 I C 2.143 178.313 176.117 0.088 0.000 1.075 219 I CA 1.188 62.519 61.300 0.052 0.000 1.334 219 I CB -0.299 37.742 38.000 0.068 0.000 1.040 219 I HN 0.149 nan 8.210 nan 0.000 0.405 220 F N 1.720 121.646 119.950 -0.040 0.000 2.069 220 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 220 F C 2.509 178.292 175.800 -0.028 0.000 1.113 220 F CA 1.964 59.946 58.000 -0.031 0.000 1.214 220 F CB -0.339 38.629 39.000 -0.054 0.000 0.978 220 F HN 0.065 nan 8.300 nan 0.000 0.474 221 E N -0.061 120.132 120.200 -0.012 0.000 2.107 221 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 221 E C 2.337 178.874 176.600 -0.106 0.000 0.982 221 E CA 1.158 57.497 56.400 -0.101 0.000 0.809 221 E CB -0.250 29.448 29.700 -0.003 0.000 0.756 221 E HN 0.431 nan 8.360 nan 0.000 0.459 222 L N 0.637 121.824 121.223 -0.060 0.000 2.093 222 L HA -0.135 4.204 4.340 -0.002 0.000 0.208 222 L C 2.481 179.302 176.870 -0.081 0.000 1.085 222 L CA 1.122 55.928 54.840 -0.056 0.000 0.755 222 L CB -0.404 41.635 42.059 -0.033 0.000 0.904 222 L HN 0.139 nan 8.230 nan 0.000 0.435 223 T N -0.834 113.661 114.554 -0.098 0.000 2.777 223 T HA -0.115 4.234 4.350 -0.002 0.000 0.266 223 T C 1.862 176.474 174.700 -0.147 0.000 1.040 223 T CA 0.833 62.870 62.100 -0.105 0.000 1.141 223 T CB -0.042 68.777 68.868 -0.082 0.000 0.868 223 T HN 0.120 nan 8.240 nan 0.000 0.444 224 K N 1.731 121.989 120.400 -0.238 0.000 2.280 224 K HA 0.151 4.471 4.320 -0.002 0.000 0.202 224 K C 2.141 178.654 176.600 -0.146 0.000 1.047 224 K CA 0.837 56.985 56.287 -0.232 0.000 0.942 224 K CB -0.510 31.777 32.500 -0.355 0.000 0.739 224 K HN 0.391 nan 8.250 nan 0.000 0.457 225 A N 0.091 122.840 122.820 -0.118 0.000 2.251 225 A HA 0.283 4.602 4.320 -0.002 0.000 0.209 225 A C 1.360 178.905 177.584 -0.065 0.000 1.187 225 A CA 0.879 52.867 52.037 -0.081 0.000 0.823 225 A CB -0.231 18.728 19.000 -0.068 0.000 0.846 225 A HN 0.341 nan 8.150 nan 0.000 0.486 226 G N -0.271 108.488 108.800 -0.068 0.000 2.148 226 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.254 226 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.254 226 G C 0.255 175.128 174.900 -0.045 0.000 0.981 226 G CA 0.537 45.605 45.100 -0.054 0.000 0.670 226 G HN 0.546 nan 8.290 nan 0.000 0.528 227 K N 0.710 121.081 120.400 -0.047 0.000 2.758 227 K HA 0.464 4.783 4.320 -0.002 0.000 0.250 227 K C 1.877 178.453 176.600 -0.041 0.000 1.268 227 K CA -0.524 55.740 56.287 -0.039 0.000 1.228 227 K CB 0.016 32.495 32.500 -0.035 0.000 1.715 227 K HN 0.350 nan 8.250 nan 0.000 0.334 228 L N 0.475 121.673 121.223 -0.042 0.000 2.083 228 L HA -0.224 4.115 4.340 -0.002 0.000 0.209 228 L C 1.960 178.801 176.870 -0.049 0.000 1.083 228 L CA 1.514 56.327 54.840 -0.046 0.000 0.752 228 L CB -0.396 41.637 42.059 -0.043 0.000 0.899 228 L HN 0.399 nan 8.230 nan 0.000 0.433 229 K N 0.417 120.795 120.400 -0.037 0.000 2.026 229 K HA -0.182 4.137 4.320 -0.002 0.000 0.208 229 K C 2.028 178.608 176.600 -0.033 0.000 1.048 229 K CA 1.604 57.872 56.287 -0.031 0.000 0.929 229 K CB -0.103 32.387 32.500 -0.015 0.000 0.713 229 K HN 0.255 nan 8.250 nan 0.000 0.439 230 E N 0.775 120.959 120.200 -0.026 0.000 2.106 230 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 230 E C 1.901 178.482 176.600 -0.031 0.000 0.984 230 E CA 1.182 57.569 56.400 -0.020 0.000 0.806 230 E CB -0.156 29.535 29.700 -0.015 0.000 0.750 230 E HN 0.334 nan 8.360 nan 0.000 0.458 231 A N 0.833 123.627 122.820 -0.042 0.000 1.898 231 A HA -0.118 4.201 4.320 -0.002 0.000 0.216 231 A C 2.135 179.672 177.584 -0.079 0.000 1.181 231 A CA 1.022 53.032 52.037 -0.044 0.000 0.620 231 A CB -0.562 18.413 19.000 -0.043 0.000 0.819 231 A HN 0.260 nan 8.150 nan 0.000 0.442 232 L N 0.010 121.159 121.223 -0.123 0.000 2.046 232 L HA -0.154 4.185 4.340 -0.002 0.000 0.208 232 L C 2.164 178.823 176.870 -0.352 0.000 1.077 232 L CA 2.269 56.953 54.840 -0.259 0.000 0.747 232 L CB -0.603 41.300 42.059 -0.260 0.000 0.896 232 L HN 0.358 nan 8.230 nan 0.000 0.432 233 E N -0.064 120.051 120.200 -0.143 0.000 2.110 233 E HA -0.208 4.142 4.350 -0.002 0.000 0.193 233 E C 2.321 178.932 176.600 0.019 0.000 0.988 233 E CA 1.867 58.264 56.400 -0.004 0.000 0.804 233 E CB -0.340 29.385 29.700 0.042 0.000 0.745 233 E HN 0.620 nan 8.360 nan 0.000 0.458 234 I N 0.669 121.233 120.570 -0.010 0.000 2.286 234 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 234 I C 2.648 178.769 176.117 0.006 0.000 1.104 234 I CA 0.788 62.096 61.300 0.013 0.000 1.397 234 I CB -0.196 37.812 38.000 0.013 0.000 1.072 234 I HN 0.046 nan 8.210 nan 0.000 0.417 235 Q N 0.616 120.394 119.800 -0.037 0.000 2.096 235 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 235 Q C 2.210 178.216 176.000 0.012 0.000 0.982 235 Q CA 1.828 57.614 55.803 -0.028 0.000 0.850 235 Q CB -0.176 28.516 28.738 -0.078 0.000 0.901 235 Q HN 0.467 nan 8.270 nan 0.000 0.422 236 H N -1.143 117.926 119.070 -0.002 0.000 2.352 236 H HA -0.075 4.480 4.556 -0.001 0.000 0.299 236 H C 2.014 177.322 175.328 -0.033 0.000 1.097 236 H CA 1.755 57.796 56.048 -0.011 0.000 1.311 236 H CB -0.343 29.421 29.762 0.004 0.000 1.377 236 H HN 0.174 nan 8.280 nan 0.000 0.504 237 V N 0.154 120.129 119.914 0.101 0.000 2.488 237 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 237 V C 2.419 178.412 176.094 -0.168 0.000 1.046 237 V CA 1.798 64.099 62.300 0.002 0.000 1.053 237 V CB -0.698 31.175 31.823 0.084 0.000 0.679 237 V HN 0.419 nan 8.190 nan 0.000 0.458 238 T N 0.852 115.364 114.554 -0.069 0.000 2.665 238 T HA -0.206 4.143 4.350 -0.002 0.000 0.268 238 T C 1.808 176.435 174.700 -0.123 0.000 1.035 238 T CA 2.011 64.062 62.100 -0.081 0.000 1.151 238 T CB -0.380 68.495 68.868 0.012 0.000 0.862 238 T HN 0.419 nan 8.240 nan 0.000 0.438 239 N N 0.978 119.641 118.700 -0.062 0.000 2.331 239 N HA -0.044 4.696 4.740 -0.002 0.000 0.180 239 N C 1.479 176.922 175.510 -0.113 0.000 1.019 239 N CA 0.692 53.715 53.050 -0.045 0.000 0.881 239 N CB -0.317 38.187 38.487 0.029 0.000 0.972 239 N HN 0.341 nan 8.380 nan 0.000 0.435 240 D N 0.201 120.479 120.400 -0.203 0.000 2.117 240 D HA -0.086 4.553 4.640 -0.002 0.000 0.198 240 D C 1.973 177.991 176.300 -0.470 0.000 0.982 240 D CA 0.361 54.207 54.000 -0.257 0.000 0.828 240 D CB -0.252 40.405 40.800 -0.239 0.000 0.967 240 D HN 0.150 nan 8.370 nan 0.000 0.464 241 L N 0.716 121.439 121.223 -0.834 0.000 2.017 241 L HA -0.090 4.250 4.340 -0.002 0.000 0.208 241 L C 2.092 178.843 176.870 -0.199 0.000 1.073 241 L CA 1.423 55.879 54.840 -0.641 0.000 0.745 241 L CB -0.477 41.261 42.059 -0.535 0.000 0.894 241 L HN -0.026 nan 8.230 nan 0.000 0.432 242 I N -0.283 120.198 120.570 -0.149 0.000 2.226 242 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 242 I C 2.570 178.665 176.117 -0.037 0.000 1.100 242 I CA 1.689 62.953 61.300 -0.060 0.000 1.374 242 I CB -0.425 37.559 38.000 -0.027 0.000 1.057 242 I HN 0.489 nan 8.210 nan 0.000 0.413 243 E N 1.150 121.325 120.200 -0.041 0.000 2.085 243 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 243 E C 2.249 178.856 176.600 0.013 0.000 0.994 243 E CA 1.497 57.892 56.400 -0.008 0.000 0.801 243 E CB -0.210 29.487 29.700 -0.006 0.000 0.743 243 E HN 0.517 nan 8.360 nan 0.000 0.453 244 G N 0.984 109.798 108.800 0.024 0.000 2.403 244 G HA2 -0.179 3.781 3.960 -0.002 0.000 0.216 244 G HA3 -0.179 3.781 3.960 -0.002 0.000 0.216 244 G C 1.597 176.526 174.900 0.049 0.000 1.154 244 G CA 0.609 45.749 45.100 0.065 0.000 0.784 244 G HN 0.234 nan 8.290 nan 0.000 0.538 245 I N 0.376 120.962 120.570 0.028 0.000 2.142 245 I HA -0.151 4.018 4.170 -0.002 0.000 0.240 245 I C 2.745 178.867 176.117 0.007 0.000 1.078 245 I CA 0.804 62.114 61.300 0.016 0.000 1.343 245 I CB -0.223 37.773 38.000 -0.007 0.000 1.046 245 I HN 0.130 nan 8.210 nan 0.000 0.405 246 L N 0.479 121.701 121.223 -0.001 0.000 2.012 246 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 246 L C 2.852 179.734 176.870 0.020 0.000 1.073 246 L CA 1.519 56.361 54.840 0.002 0.000 0.748 246 L CB -0.804 41.256 42.059 0.003 0.000 0.891 246 L HN 0.259 nan 8.230 nan 0.000 0.431 247 A N -0.357 122.478 122.820 0.025 0.000 1.933 247 A HA -0.260 4.059 4.320 -0.002 0.000 0.218 247 A C 2.108 179.713 177.584 0.035 0.000 1.175 247 A CA 2.081 54.137 52.037 0.031 0.000 0.628 247 A CB -0.754 18.266 19.000 0.033 0.000 0.814 247 A HN 0.543 nan 8.150 nan 0.000 0.444 248 N N -0.637 118.086 118.700 0.037 0.000 2.463 248 N HA 0.149 4.888 4.740 -0.002 0.000 0.181 248 N C 0.310 175.847 175.510 0.045 0.000 1.078 248 N CA 0.763 53.837 53.050 0.041 0.000 0.902 248 N CB 0.159 38.671 38.487 0.043 0.000 0.970 248 N HN 0.565 nan 8.380 nan 0.000 0.451 249 G N 1.545 110.374 108.800 0.047 0.000 3.199 249 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.680 249 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.680 249 G C 0.258 175.194 174.900 0.061 0.000 1.197 249 G CA -0.183 44.960 45.100 0.070 0.000 1.143 249 G HN 0.185 nan 8.290 nan 0.000 0.492 250 L N 3.048 124.285 121.223 0.024 0.000 1.963 250 L HA -0.068 4.271 4.340 -0.002 0.000 0.220 250 L C 2.640 179.448 176.870 -0.104 0.000 1.076 250 L CA 2.810 57.590 54.840 -0.101 0.000 0.772 250 L CB -0.869 41.028 42.059 -0.271 0.000 0.892 250 L HN 0.708 nan 8.230 nan 0.000 0.435 251 Y N -0.678 119.646 120.300 0.041 0.000 2.145 251 Y HA -0.226 4.323 4.550 -0.001 0.000 0.286 251 Y C 2.451 178.380 175.900 0.048 0.000 1.145 251 Y CA 1.611 59.742 58.100 0.052 0.000 1.148 251 Y CB -0.627 37.877 38.460 0.073 0.000 0.981 251 Y HN 0.169 nan 8.280 nan 0.000 0.507 252 L N -0.792 120.558 121.223 0.212 0.000 2.046 252 L HA -0.221 4.119 4.340 -0.002 0.000 0.208 252 L C 2.327 179.238 176.870 0.069 0.000 1.077 252 L CA 1.694 56.607 54.840 0.122 0.000 0.747 252 L CB -0.857 41.261 42.059 0.099 0.000 0.896 252 L HN 0.271 nan 8.230 nan 0.000 0.432 253 T N 0.153 114.741 114.554 0.057 0.000 2.777 253 T HA -0.119 4.231 4.350 -0.002 0.000 0.266 253 T C 1.905 176.621 174.700 0.026 0.000 1.040 253 T CA 1.268 63.389 62.100 0.036 0.000 1.141 253 T CB -0.193 68.695 68.868 0.032 0.000 0.868 253 T HN 0.198 nan 8.240 nan 0.000 0.444 254 I N 0.801 121.382 120.570 0.018 0.000 2.286 254 I HA -0.181 3.988 4.170 -0.002 0.000 0.248 254 I C 2.507 178.633 176.117 0.015 0.000 1.115 254 I CA 1.332 62.640 61.300 0.012 0.000 1.392 254 I CB -0.335 37.661 38.000 -0.007 0.000 1.065 254 I HN 0.202 nan 8.210 nan 0.000 0.418 255 K N 0.419 120.838 120.400 0.031 0.000 2.057 255 K HA -0.138 4.181 4.320 -0.002 0.000 0.206 255 K C 2.075 178.665 176.600 -0.015 0.000 1.050 255 K CA 0.989 57.284 56.287 0.014 0.000 0.935 255 K CB -0.087 32.436 32.500 0.039 0.000 0.715 255 K HN 0.208 nan 8.250 nan 0.000 0.439 256 E N 1.200 121.396 120.200 -0.007 0.000 2.110 256 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 256 E C 2.116 178.706 176.600 -0.017 0.000 0.988 256 E CA 0.958 57.347 56.400 -0.018 0.000 0.804 256 E CB -0.234 29.463 29.700 -0.006 0.000 0.745 256 E HN 0.301 nan 8.360 nan 0.000 0.458 257 L N 0.275 121.495 121.223 -0.004 0.000 2.046 257 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 257 L C 2.593 179.439 176.870 -0.040 0.000 1.077 257 L CA 0.833 55.672 54.840 -0.002 0.000 0.747 257 L CB -0.441 41.633 42.059 0.024 0.000 0.896 257 L HN 0.105 nan 8.230 nan 0.000 0.432 258 L N -0.437 120.741 121.223 -0.074 0.000 2.083 258 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 258 L C 2.587 179.380 176.870 -0.128 0.000 1.083 258 L CA 1.322 56.065 54.840 -0.162 0.000 0.752 258 L CB -0.390 41.570 42.059 -0.165 0.000 0.899 258 L HN 0.187 nan 8.230 nan 0.000 0.433 259 K N 0.121 120.474 120.400 -0.078 0.000 2.097 259 K HA -0.131 4.188 4.320 -0.002 0.000 0.206 259 K C 1.892 178.463 176.600 -0.048 0.000 1.049 259 K CA 1.119 57.368 56.287 -0.063 0.000 0.933 259 K CB -0.194 32.272 32.500 -0.056 0.000 0.717 259 K HN 0.269 nan 8.250 nan 0.000 0.442 260 L N 1.073 122.272 121.223 -0.039 0.000 2.551 260 L HA -0.076 4.263 4.340 -0.002 0.000 0.228 260 L C 1.319 178.177 176.870 -0.019 0.000 1.153 260 L CA 0.566 55.393 54.840 -0.022 0.000 0.851 260 L CB -0.088 41.966 42.059 -0.009 0.000 0.959 260 L HN 0.107 nan 8.230 nan 0.000 0.451 261 E N 0.119 120.293 120.200 -0.043 0.000 2.476 261 E HA 0.149 4.498 4.350 -0.002 0.000 0.196 261 E C 1.360 177.943 176.600 -0.029 0.000 1.029 261 E CA 0.597 56.979 56.400 -0.030 0.000 0.896 261 E CB 0.773 30.430 29.700 -0.070 0.000 1.012 261 E HN 0.374 nan 8.360 nan 0.000 0.475 262 G N 1.108 109.887 108.800 -0.035 0.000 2.136 262 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.242 262 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.242 262 G C 0.254 175.133 174.900 -0.035 0.000 0.989 262 G CA 0.306 45.393 45.100 -0.023 0.000 0.682 262 G HN 0.167 nan 8.290 nan 0.000 0.522 263 V N 1.017 120.887 119.914 -0.073 0.000 2.383 263 V HA 0.390 4.509 4.120 -0.002 0.000 0.275 263 V C 0.405 176.464 176.094 -0.058 0.000 1.036 263 V CA -0.478 61.777 62.300 -0.075 0.000 0.889 263 V CB 1.755 33.485 31.823 -0.155 0.000 0.985 263 V HN 0.305 nan 8.190 nan 0.000 0.459 264 D N 4.543 124.922 120.400 -0.035 0.000 2.541 264 D HA 0.208 4.847 4.640 -0.002 0.000 0.231 264 D C 1.047 177.328 176.300 -0.031 0.000 1.163 264 D CA 0.254 54.238 54.000 -0.027 0.000 1.077 264 D CB 0.854 41.649 40.800 -0.008 0.000 1.110 264 D HN 0.642 nan 8.370 nan 0.000 0.499 265 A N 2.316 125.110 122.820 -0.044 0.000 2.206 265 A HA 0.411 4.730 4.320 -0.002 0.000 0.211 265 A C 1.552 179.127 177.584 -0.015 0.000 1.158 265 A CA 0.712 52.726 52.037 -0.038 0.000 0.761 265 A CB -0.528 18.446 19.000 -0.043 0.000 0.801 265 A HN 0.713 nan 8.150 nan 0.000 0.473 266 G N -1.237 107.554 108.800 -0.016 0.000 2.574 266 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.282 266 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.282 266 G C -0.069 174.836 174.900 0.008 0.000 1.257 266 G CA 0.516 45.635 45.100 0.031 0.000 0.956 266 G HN 0.511 nan 8.290 nan 0.000 0.560 267 Y N -0.827 119.541 120.300 0.114 0.000 2.480 267 Y HA 0.605 5.154 4.550 -0.002 0.000 0.323 267 Y C 1.458 177.492 175.900 0.224 0.000 1.267 267 Y CA -0.603 57.578 58.100 0.134 0.000 1.336 267 Y CB 0.725 39.253 38.460 0.114 0.000 1.361 267 Y HN 0.733 nan 8.280 nan 0.000 0.518 268 C N 1.029 120.530 119.300 0.335 0.000 2.403 268 C HA 0.538 4.997 4.460 -0.002 0.000 0.361 268 C C 0.278 175.305 174.990 0.061 0.000 1.274 268 C CA -0.645 58.521 59.018 0.246 0.000 2.433 268 C CB 0.681 28.494 27.740 0.121 0.000 2.323 268 C HN 0.694 nan 8.230 nan 0.000 0.614 269 R N 1.452 121.814 120.500 -0.231 0.000 2.254 269 R HA 0.248 4.587 4.340 -0.002 0.000 0.318 269 R C -0.332 175.802 176.300 -0.277 0.000 1.031 269 R CA 0.258 56.044 56.100 -0.523 0.000 0.905 269 R CB 0.095 29.707 30.300 -1.148 0.000 1.050 269 R HN 0.717 nan 8.270 nan 0.000 0.456 270 E N 6.196 126.276 120.200 -0.200 0.000 2.417 270 E HA 0.030 4.379 4.350 -0.002 0.000 0.261 270 E C -1.663 174.861 176.600 -0.126 0.000 1.000 270 E CA -1.223 55.099 56.400 -0.129 0.000 0.919 270 E CB 0.944 30.588 29.700 -0.094 0.000 0.955 270 E HN 0.571 nan 8.360 nan 0.000 0.455 271 P HA 0.067 nan 4.420 nan 0.000 0.272 271 P C 0.174 177.440 177.300 -0.056 0.000 1.276 271 P CA 0.246 63.310 63.100 -0.060 0.000 0.871 271 P CB 0.579 32.254 31.700 -0.041 0.000 1.313 272 M N 0.170 119.719 119.600 -0.085 0.000 2.240 272 M HA 0.112 4.591 4.480 -0.002 0.000 0.333 272 M C 0.330 176.613 176.300 -0.028 0.000 1.110 272 M CA 0.615 55.874 55.300 -0.068 0.000 1.173 272 M CB 0.127 32.654 32.600 -0.120 0.000 1.458 272 M HN -0.242 nan 8.290 nan 0.000 0.458 273 T N 1.765 116.323 114.554 0.006 0.000 2.831 273 T HA 0.022 4.371 4.350 -0.002 0.000 0.291 273 T C 1.274 176.008 174.700 0.056 0.000 0.981 273 T CA -0.065 62.054 62.100 0.031 0.000 1.174 273 T CB 0.246 69.140 68.868 0.043 0.000 0.929 273 T HN 0.844 nan 8.240 nan 0.000 0.532 274 S N 3.271 119.015 115.700 0.073 0.000 2.414 274 S HA 0.054 4.523 4.470 -0.002 0.000 0.227 274 S C 0.574 175.322 174.600 0.246 0.000 1.022 274 S CA 0.350 58.642 58.200 0.154 0.000 0.958 274 S CB 0.067 63.351 63.200 0.141 0.000 0.797 274 S HN 0.599 nan 8.310 nan 0.000 0.493 275 K N 1.425 121.941 120.400 0.194 0.000 2.221 275 K HA 0.712 5.031 4.320 -0.002 0.000 0.258 275 K C -0.689 175.952 176.600 0.068 0.000 0.944 275 K CA -0.538 55.840 56.287 0.152 0.000 0.823 275 K CB 1.825 34.434 32.500 0.182 0.000 1.113 275 K HN 0.248 nan 8.250 nan 0.000 0.431 276 A N 1.809 124.640 122.820 0.019 0.000 2.371 276 A HA 0.248 4.567 4.320 -0.002 0.000 0.257 276 A C 0.534 178.130 177.584 0.020 0.000 1.089 276 A CA -0.333 51.715 52.037 0.019 0.000 0.794 276 A CB 0.072 19.072 19.000 -0.001 0.000 1.029 276 A HN 0.802 nan 8.150 nan 0.000 0.488 277 T N -0.988 113.581 114.554 0.025 0.000 2.788 277 T HA 0.486 4.835 4.350 -0.002 0.000 0.280 277 T C 1.415 176.124 174.700 0.015 0.000 0.984 277 T CA 0.030 62.144 62.100 0.022 0.000 0.972 277 T CB 0.802 69.684 68.868 0.024 0.000 1.039 277 T HN 1.234 nan 8.240 nan 0.000 0.530 278 A N 0.493 123.321 122.820 0.014 0.000 1.908 278 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 278 A C 2.166 179.756 177.584 0.011 0.000 1.181 278 A CA 1.859 53.902 52.037 0.010 0.000 0.627 278 A CB -1.133 17.873 19.000 0.010 0.000 0.818 278 A HN 0.929 nan 8.150 nan 0.000 0.445 279 E N 0.035 120.244 120.200 0.014 0.000 2.077 279 E HA -0.186 4.163 4.350 -0.002 0.000 0.193 279 E C 2.162 178.773 176.600 0.018 0.000 0.989 279 E CA 1.546 57.955 56.400 0.015 0.000 0.800 279 E CB -0.317 29.394 29.700 0.018 0.000 0.746 279 E HN 0.764 nan 8.360 nan 0.000 0.452 280 Q N 0.070 119.882 119.800 0.020 0.000 2.119 280 Q HA -0.082 4.257 4.340 -0.002 0.000 0.201 280 Q C 2.235 178.245 176.000 0.017 0.000 0.972 280 Q CA 1.191 57.008 55.803 0.023 0.000 0.847 280 Q CB 0.043 28.798 28.738 0.028 0.000 0.903 280 Q HN 0.160 nan 8.270 nan 0.000 0.433 281 V N 0.883 120.803 119.914 0.010 0.000 2.343 281 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 281 V C 2.265 178.363 176.094 0.006 0.000 1.051 281 V CA 1.816 64.118 62.300 0.003 0.000 1.036 281 V CB -0.994 30.826 31.823 -0.005 0.000 0.654 281 V HN 0.392 nan 8.190 nan 0.000 0.451 282 A N 0.200 123.025 122.820 0.008 0.000 1.908 282 A HA -0.297 4.022 4.320 -0.002 0.000 0.218 282 A C 2.303 179.893 177.584 0.011 0.000 1.181 282 A CA 2.375 54.416 52.037 0.007 0.000 0.627 282 A CB -0.509 18.495 19.000 0.007 0.000 0.818 282 A HN 0.551 nan 8.150 nan 0.000 0.445 283 K N -0.282 120.129 120.400 0.018 0.000 2.148 283 K HA 0.023 4.342 4.320 -0.002 0.000 0.204 283 K C 1.964 178.585 176.600 0.035 0.000 1.050 283 K CA 1.253 57.557 56.287 0.028 0.000 0.942 283 K CB -0.318 32.202 32.500 0.034 0.000 0.724 283 K HN 0.342 nan 8.250 nan 0.000 0.446 284 A N 1.260 124.098 122.820 0.030 0.000 1.930 284 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 284 A C 2.041 179.642 177.584 0.029 0.000 1.175 284 A CA 1.605 53.663 52.037 0.035 0.000 0.627 284 A CB -0.467 18.547 19.000 0.024 0.000 0.815 284 A HN 0.388 nan 8.150 nan 0.000 0.443 285 K N -0.366 120.042 120.400 0.014 0.000 2.057 285 K HA -0.228 4.091 4.320 -0.002 0.000 0.207 285 K C 1.727 178.324 176.600 -0.004 0.000 1.049 285 K CA 1.818 58.107 56.287 0.004 0.000 0.931 285 K CB -0.246 32.253 32.500 -0.001 0.000 0.714 285 K HN 0.372 nan 8.250 nan 0.000 0.440 286 D N 0.524 120.921 120.400 -0.005 0.000 2.117 286 D HA -0.138 4.501 4.640 -0.002 0.000 0.197 286 D C 1.966 178.240 176.300 -0.044 0.000 0.987 286 D CA 1.082 55.065 54.000 -0.028 0.000 0.829 286 D CB 0.009 40.800 40.800 -0.016 0.000 0.961 286 D HN 0.233 nan 8.370 nan 0.000 0.460 287 L N -0.227 121.012 121.223 0.027 0.000 2.083 287 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 287 L C 2.391 179.314 176.870 0.088 0.000 1.083 287 L CA 0.979 55.885 54.840 0.110 0.000 0.752 287 L CB -0.446 41.739 42.059 0.211 0.000 0.899 287 L HN 0.028 nan 8.230 nan 0.000 0.433 288 K N 0.915 121.348 120.400 0.055 0.000 2.009 288 K HA -0.171 4.148 4.320 -0.002 0.000 0.210 288 K C 2.045 178.644 176.600 -0.001 0.000 1.049 288 K CA 1.853 58.168 56.287 0.047 0.000 0.929 288 K CB -0.465 32.053 32.500 0.029 0.000 0.714 288 K HN 0.194 nan 8.250 nan 0.000 0.440 289 A N 0.861 123.655 122.820 -0.044 0.000 1.902 289 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 289 A C 2.020 179.510 177.584 -0.156 0.000 1.181 289 A CA 2.004 53.995 52.037 -0.076 0.000 0.623 289 A CB -0.503 18.452 19.000 -0.075 0.000 0.818 289 A HN 0.420 nan 8.150 nan 0.000 0.443 290 K N -1.840 118.368 120.400 -0.320 0.000 2.057 290 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 290 K C 1.022 177.252 176.600 -0.618 0.000 1.050 290 K CA 1.632 57.528 56.287 -0.652 0.000 0.935 290 K CB -0.184 31.586 32.500 -1.218 0.000 0.715 290 K HN 0.549 nan 8.250 nan 0.000 0.439 291 F N -1.029 118.937 119.950 0.028 0.000 2.784 291 F HA 0.251 4.777 4.527 -0.001 0.000 0.323 291 F C 0.976 176.799 175.800 0.038 0.000 1.085 291 F CA -0.072 57.948 58.000 0.034 0.000 1.196 291 F CB 0.558 39.581 39.000 0.039 0.000 1.053 291 F HN -0.196 nan 8.300 nan 0.000 0.578 292 L N -0.866 120.464 121.223 0.179 0.000 3.366 292 L HA 0.334 4.673 4.340 -0.002 0.000 0.304 292 L C 0.148 177.068 176.870 0.083 0.000 1.292 292 L CA 0.148 55.068 54.840 0.134 0.000 1.012 292 L CB 0.367 42.508 42.059 0.137 0.000 1.414 292 L HN -0.106 nan 8.230 nan 0.000 0.603 293 S N 0.000 115.735 115.700 0.059 0.000 2.498 293 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 293 S CA 0.000 58.222 58.200 0.036 0.000 1.107 293 S CB 0.000 63.208 63.200 0.013 0.000 0.593 293 S HN 0.000 nan 8.310 nan 0.000 0.517