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 3cbc_1_C DATA FIRST_RESID 3 DATA SEQUENCE STSDLIPAPP LSKVPLQQNF QDNQFQGKWY VVGLAGNAIL REDKDPQKMY DATA SEQUENCE ATIYELKEDK SYNVTSVLFR KKKcDYWIRT FVPGSQPGEF TLGNIKSYPG DATA SEQUENCE LTSFLVRVVS TNYNQHAMVF FKKVSQNREY FKITLYGRTK ELTSELKENF DATA SEQUENCE IRFSKSLGLP ENHIVFPVPI DQcID 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.646 174.600 0.077 0.000 1.055 3 S CA 0.000 58.242 58.200 0.070 0.000 1.107 3 S CB 0.000 63.262 63.200 0.103 0.000 0.593 4 T N 0.410 114.997 114.554 0.055 0.000 3.332 4 T HA 0.618 4.968 4.350 -0.000 0.000 0.304 4 T C 0.575 175.293 174.700 0.031 0.000 0.971 4 T CA 0.276 62.400 62.100 0.040 0.000 0.954 4 T CB -0.044 68.841 68.868 0.028 0.000 1.175 4 T HN 1.127 nan 8.240 nan 0.000 0.519 5 S N 0.915 116.640 115.700 0.042 0.000 2.614 5 S HA 0.503 4.972 4.470 -0.000 0.000 0.265 5 S C -0.676 173.940 174.600 0.026 0.000 1.303 5 S CA -0.720 57.502 58.200 0.036 0.000 1.000 5 S CB 0.759 63.987 63.200 0.047 0.000 0.935 5 S HN 0.237 nan 8.310 nan 0.000 0.551 6 D N 0.612 121.025 120.400 0.021 0.000 2.372 6 D HA 0.414 5.053 4.640 -0.000 0.000 0.243 6 D C -0.316 175.992 176.300 0.013 0.000 1.121 6 D CA 0.152 54.157 54.000 0.008 0.000 0.898 6 D CB 0.345 41.150 40.800 0.008 0.000 1.202 6 D HN 0.431 nan 8.370 nan 0.000 0.428 7 L N 1.572 122.790 121.223 -0.008 0.000 2.362 7 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 7 L C 0.244 177.109 176.870 -0.008 0.000 1.002 7 L CA -1.036 53.798 54.840 -0.010 0.000 0.818 7 L CB 1.815 43.842 42.059 -0.052 0.000 1.298 7 L HN 0.178 nan 8.230 nan 0.000 0.420 8 I N 3.559 124.118 120.570 -0.017 0.000 2.683 8 I HA 0.057 4.227 4.170 -0.000 0.000 0.286 8 I C -1.893 174.295 176.117 0.119 0.000 1.175 8 I CA -1.276 60.031 61.300 0.012 0.000 1.429 8 I CB 0.452 38.422 38.000 -0.051 0.000 1.371 8 I HN 0.289 nan 8.210 nan 0.000 0.569 9 P HA 0.100 nan 4.420 nan 0.000 0.271 9 P C -0.667 176.597 177.300 -0.060 0.000 1.218 9 P CA -0.393 62.712 63.100 0.009 0.000 0.780 9 P CB 0.580 32.251 31.700 -0.049 0.000 0.901 10 A N 4.690 127.427 122.820 -0.138 0.000 2.511 10 A HA 0.345 4.665 4.320 -0.000 0.000 0.242 10 A C -1.750 175.554 177.584 -0.467 0.000 1.069 10 A CA -0.749 50.986 52.037 -0.504 0.000 0.763 10 A CB -1.210 17.683 19.000 -0.178 0.000 1.001 10 A HN 0.446 nan 8.150 nan 0.000 0.498 11 P HA 0.297 nan 4.420 nan 0.000 0.274 11 P C -2.688 174.440 177.300 -0.286 0.000 1.237 11 P CA -1.298 61.561 63.100 -0.402 0.000 0.793 11 P CB -0.253 31.176 31.700 -0.452 0.000 0.977 12 P HA 0.077 nan 4.420 nan 0.000 0.271 12 P C 0.980 178.152 177.300 -0.214 0.000 1.216 12 P CA -0.276 62.719 63.100 -0.175 0.000 0.771 12 P CB 0.530 32.150 31.700 -0.134 0.000 0.864 13 L N 2.989 124.095 121.223 -0.195 0.000 2.189 13 L HA -0.208 4.132 4.340 -0.000 0.000 0.214 13 L C 2.604 179.355 176.870 -0.198 0.000 1.097 13 L CA 2.270 56.972 54.840 -0.231 0.000 0.764 13 L CB -1.637 40.323 42.059 -0.165 0.000 0.900 13 L HN 0.508 nan 8.230 nan 0.000 0.436 14 S N -1.185 114.428 115.700 -0.147 0.000 2.419 14 S HA -0.233 4.237 4.470 -0.000 0.000 0.235 14 S C 1.838 176.372 174.600 -0.109 0.000 1.019 14 S CA 1.072 59.205 58.200 -0.113 0.000 0.982 14 S CB -0.417 62.730 63.200 -0.089 0.000 0.789 14 S HN 0.490 nan 8.310 nan 0.000 0.490 15 K N 0.598 120.914 120.400 -0.140 0.000 2.444 15 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 15 K C -0.623 175.929 176.600 -0.079 0.000 1.024 15 K CA 0.076 56.296 56.287 -0.112 0.000 1.077 15 K CB 0.461 32.869 32.500 -0.153 0.000 0.833 15 K HN 0.250 nan 8.250 nan 0.000 0.517 16 V N 3.554 123.371 119.914 -0.161 0.000 2.284 16 V HA 0.199 4.318 4.120 -0.000 0.000 0.274 16 V C -2.393 173.627 176.094 -0.123 0.000 1.023 16 V CA -2.115 60.094 62.300 -0.151 0.000 0.808 16 V CB 0.751 32.218 31.823 -0.593 0.000 1.035 16 V HN 0.010 nan 8.190 nan 0.000 0.445 17 P HA 0.229 nan 4.420 nan 0.000 0.270 17 P C -0.740 176.481 177.300 -0.131 0.000 1.223 17 P CA -0.362 62.673 63.100 -0.108 0.000 0.785 17 P CB 0.738 32.363 31.700 -0.126 0.000 0.923 18 L N 1.684 122.839 121.223 -0.114 0.000 2.322 18 L HA 0.399 4.739 4.340 -0.000 0.000 0.281 18 L C -0.293 176.527 176.870 -0.082 0.000 1.014 18 L CA -0.947 53.822 54.840 -0.119 0.000 0.815 18 L CB 1.445 43.435 42.059 -0.116 0.000 1.247 18 L HN 0.189 nan 8.230 nan 0.000 0.421 19 Q N 3.203 122.957 119.800 -0.076 0.000 2.247 19 Q HA 0.015 4.355 4.340 -0.000 0.000 0.288 19 Q C -0.426 175.611 176.000 0.061 0.000 1.079 19 Q CA 0.822 56.627 55.803 0.003 0.000 0.932 19 Q CB 0.297 29.069 28.738 0.057 0.000 1.133 19 Q HN 0.693 nan 8.270 nan 0.000 0.377 20 Q N 4.190 124.025 119.800 0.059 0.000 2.311 20 Q HA -0.015 4.324 4.340 -0.000 0.000 0.272 20 Q C -0.455 175.618 176.000 0.122 0.000 1.012 20 Q CA 0.304 56.148 55.803 0.068 0.000 0.891 20 Q CB 0.348 29.114 28.738 0.047 0.000 1.201 20 Q HN 0.848 nan 8.270 nan 0.000 0.391 21 N N 3.311 122.077 118.700 0.111 0.000 2.696 21 N HA -0.262 4.478 4.740 -0.000 0.000 0.256 21 N C -1.378 174.243 175.510 0.184 0.000 1.031 21 N CA 0.544 53.664 53.050 0.117 0.000 0.730 21 N CB -1.354 37.178 38.487 0.076 0.000 0.894 21 N HN 0.622 nan 8.380 nan 0.000 0.544 22 F N 0.958 120.959 119.950 0.086 0.000 2.608 22 F HA 0.102 4.629 4.527 -0.000 0.000 0.380 22 F C 0.864 176.759 175.800 0.157 0.000 1.083 22 F CA 0.253 58.348 58.000 0.158 0.000 1.266 22 F CB 0.484 39.529 39.000 0.074 0.000 1.076 22 F HN 0.268 nan 8.300 nan 0.000 0.574 23 Q N 5.627 125.072 119.800 -0.591 0.000 2.431 23 Q HA 0.100 4.440 4.340 -0.000 0.000 0.249 23 Q C 0.487 176.067 176.000 -0.700 0.000 1.025 23 Q CA -0.649 54.822 55.803 -0.553 0.000 0.835 23 Q CB 1.108 29.496 28.738 -0.583 0.000 1.207 23 Q HN 0.742 nan 8.270 nan 0.000 0.490 24 D N 2.114 122.292 120.400 -0.371 0.000 2.144 24 D HA -0.232 4.408 4.640 -0.000 0.000 0.199 24 D C 0.882 177.307 176.300 0.208 0.000 0.984 24 D CA 1.640 55.680 54.000 0.067 0.000 0.834 24 D CB -0.014 40.946 40.800 0.267 0.000 0.955 24 D HN 0.519 nan 8.370 nan 0.000 0.465 25 N N 0.493 119.223 118.700 0.050 0.000 2.188 25 N HA -0.169 4.570 4.740 -0.000 0.000 0.184 25 N C 1.660 177.205 175.510 0.059 0.000 1.018 25 N CA 1.014 54.105 53.050 0.068 0.000 0.858 25 N CB -0.519 37.969 38.487 0.001 0.000 0.989 25 N HN 0.098 nan 8.380 nan 0.000 0.426 26 Q N -0.505 119.263 119.800 -0.054 0.000 2.230 26 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 26 Q C 1.234 177.392 176.000 0.263 0.000 0.963 26 Q CA 0.622 56.386 55.803 -0.065 0.000 0.866 26 Q CB -0.313 28.116 28.738 -0.515 0.000 0.931 26 Q HN 0.512 nan 8.270 nan 0.000 0.452 27 F N 1.408 121.516 119.950 0.264 0.000 2.710 27 F HA 0.014 4.541 4.527 -0.000 0.000 0.298 27 F C 1.040 177.048 175.800 0.347 0.000 1.137 27 F CA 0.009 58.296 58.000 0.478 0.000 1.444 27 F CB 0.431 39.731 39.000 0.501 0.000 1.111 27 F HN 0.008 nan 8.300 nan 0.000 0.580 28 Q N 0.575 120.556 119.800 0.301 0.000 2.479 28 Q HA 0.361 4.700 4.340 -0.000 0.000 0.267 28 Q C 0.627 176.583 176.000 -0.073 0.000 1.071 28 Q CA 0.990 56.909 55.803 0.194 0.000 0.935 28 Q CB 0.368 29.227 28.738 0.201 0.000 1.295 28 Q HN 0.495 nan 8.270 nan 0.000 0.476 29 G N 1.006 109.763 108.800 -0.071 0.000 2.466 29 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.316 29 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.316 29 G C -1.284 173.425 174.900 -0.320 0.000 1.270 29 G CA -0.529 44.438 45.100 -0.222 0.000 0.982 29 G HN 0.563 nan 8.290 nan 0.000 0.506 30 K N -0.449 119.689 120.400 -0.436 0.000 2.172 30 K HA 0.546 4.866 4.320 -0.000 0.000 0.276 30 K C -1.043 175.124 176.600 -0.722 0.000 1.013 30 K CA -0.659 55.350 56.287 -0.464 0.000 0.913 30 K CB 0.659 32.898 32.500 -0.436 0.000 1.055 30 K HN 0.452 nan 8.250 nan 0.000 0.461 31 W N 3.264 124.252 121.300 -0.520 0.000 2.702 31 W HA 0.317 4.976 4.660 -0.000 0.000 0.331 31 W C -0.900 175.306 176.519 -0.521 0.000 1.049 31 W CA -0.718 56.286 57.345 -0.567 0.000 1.230 31 W CB 0.943 29.835 29.460 -0.948 0.000 1.408 31 W HN 0.429 nan 8.180 nan 0.000 0.492 32 Y N 1.391 121.740 120.300 0.081 0.000 2.299 32 Y HA 0.362 4.912 4.550 -0.000 0.000 0.326 32 Y C 0.486 176.434 175.900 0.080 0.000 1.164 32 Y CA -0.966 57.152 58.100 0.031 0.000 1.234 32 Y CB 0.730 39.207 38.460 0.029 0.000 1.219 32 Y HN -0.001 nan 8.280 nan 0.000 0.497 33 V N 5.031 124.987 119.914 0.070 0.000 2.313 33 V HA 0.001 4.121 4.120 -0.000 0.000 0.252 33 V C 0.613 176.703 176.094 -0.007 0.000 1.112 33 V CA -0.056 62.219 62.300 -0.040 0.000 0.984 33 V CB -0.197 31.301 31.823 -0.542 0.000 1.157 33 V HN 0.829 nan 8.190 nan 0.000 0.493 34 V N 3.459 123.408 119.914 0.057 0.000 2.951 34 V HA 0.255 4.375 4.120 -0.000 0.000 0.255 34 V C 1.240 177.368 176.094 0.056 0.000 1.088 34 V CA 1.347 63.695 62.300 0.079 0.000 1.109 34 V CB -0.124 31.767 31.823 0.114 0.000 0.724 34 V HN 0.840 nan 8.190 nan 0.000 0.471 35 G N -0.235 108.453 108.800 -0.186 0.000 2.706 35 G HA2 0.617 4.577 3.960 -0.000 0.000 0.297 35 G HA3 0.617 4.577 3.960 -0.000 0.000 0.297 35 G C -2.196 172.467 174.900 -0.395 0.000 1.403 35 G CA -0.395 44.427 45.100 -0.464 0.000 0.954 35 G HN -0.005 nan 8.290 nan 0.000 0.500 36 L N 1.155 122.301 121.223 -0.129 0.000 2.505 36 L HA 0.896 5.236 4.340 -0.000 0.000 0.266 36 L C -0.498 176.464 176.870 0.154 0.000 0.954 36 L CA -0.462 54.423 54.840 0.074 0.000 0.852 36 L CB 1.799 43.886 42.059 0.047 0.000 1.282 36 L HN 1.220 nan 8.230 nan 0.000 0.403 37 A N 2.777 125.724 122.820 0.211 0.000 2.515 37 A HA 1.043 5.363 4.320 -0.000 0.000 0.298 37 A C -0.470 177.082 177.584 -0.054 0.000 1.059 37 A CA 0.048 52.106 52.037 0.035 0.000 0.698 37 A CB 1.802 20.739 19.000 -0.106 0.000 1.289 37 A HN 1.463 nan 8.150 nan 0.000 0.404 38 G N 0.201 108.909 108.800 -0.154 0.000 2.328 38 G HA2 0.418 4.378 3.960 -0.000 0.000 0.295 38 G HA3 0.418 4.378 3.960 -0.000 0.000 0.295 38 G C -0.095 174.574 174.900 -0.385 0.000 1.413 38 G CA 0.099 44.943 45.100 -0.428 0.000 0.817 38 G HN 1.207 nan 8.290 nan 0.000 0.546 39 N N -0.756 117.530 118.700 -0.690 0.000 2.459 39 N HA 0.157 4.897 4.740 -0.000 0.000 0.181 39 N C 1.513 177.028 175.510 0.007 0.000 1.046 39 N CA 1.551 54.374 53.050 -0.379 0.000 0.904 39 N CB 0.146 38.453 38.487 -0.301 0.000 0.964 39 N HN 0.881 nan 8.380 nan 0.000 0.444 40 A N -0.070 122.772 122.820 0.036 0.000 2.430 40 A HA 0.354 4.674 4.320 -0.000 0.000 0.243 40 A C 0.127 177.718 177.584 0.012 0.000 1.254 40 A CA -0.383 51.700 52.037 0.077 0.000 0.914 40 A CB 0.103 19.096 19.000 -0.011 0.000 0.998 40 A HN 0.135 nan 8.150 nan 0.000 0.515 41 I N 1.046 121.640 120.570 0.040 0.000 2.331 41 I HA 0.417 4.587 4.170 -0.000 0.000 0.292 41 I C -0.493 175.558 176.117 -0.110 0.000 0.998 41 I CA -0.418 60.870 61.300 -0.021 0.000 1.267 41 I CB 0.915 38.902 38.000 -0.021 0.000 1.386 41 I HN 0.079 nan 8.210 nan 0.000 0.476 42 L N 5.867 126.995 121.223 -0.158 0.000 2.385 42 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 42 L C 0.319 177.105 176.870 -0.140 0.000 0.990 42 L CA -0.792 53.897 54.840 -0.252 0.000 0.821 42 L CB 2.356 44.287 42.059 -0.214 0.000 1.279 42 L HN 0.554 nan 8.230 nan 0.000 0.412 43 R N 2.335 122.756 120.500 -0.132 0.000 2.421 43 R HA 0.096 4.436 4.340 -0.000 0.000 0.305 43 R C -0.712 175.561 176.300 -0.045 0.000 1.039 43 R CA 0.095 56.161 56.100 -0.056 0.000 1.003 43 R CB 0.469 30.752 30.300 -0.028 0.000 0.959 43 R HN 0.449 nan 8.270 nan 0.000 0.427 44 E N 2.915 123.102 120.200 -0.022 0.000 2.437 44 E HA 0.123 4.473 4.350 -0.000 0.000 0.238 44 E C -0.779 175.821 176.600 -0.001 0.000 0.969 44 E CA -0.358 56.031 56.400 -0.018 0.000 0.759 44 E CB 1.197 30.882 29.700 -0.024 0.000 1.283 44 E HN 0.548 nan 8.360 nan 0.000 0.416 45 D N 2.676 123.078 120.400 0.003 0.000 2.310 45 D HA -0.120 4.520 4.640 -0.000 0.000 0.212 45 D C 1.847 178.152 176.300 0.009 0.000 0.965 45 D CA 1.020 55.028 54.000 0.012 0.000 0.879 45 D CB 0.273 41.081 40.800 0.013 0.000 0.921 45 D HN 0.470 nan 8.370 nan 0.000 0.510 46 K N 0.725 121.126 120.400 0.002 0.000 2.001 46 K HA -0.093 4.226 4.320 -0.000 0.000 0.208 46 K C 1.102 177.703 176.600 0.002 0.000 1.048 46 K CA 1.463 57.751 56.287 0.001 0.000 0.932 46 K CB -0.273 32.225 32.500 -0.005 0.000 0.715 46 K HN 0.075 nan 8.250 nan 0.000 0.437 47 D N 0.393 120.793 120.400 -0.001 0.000 2.412 47 D HA 0.278 4.918 4.640 -0.000 0.000 0.276 47 D C -2.763 173.540 176.300 0.006 0.000 1.196 47 D CA -2.349 51.651 54.000 -0.000 0.000 0.905 47 D CB 1.042 41.835 40.800 -0.013 0.000 1.081 47 D HN 0.217 nan 8.370 nan 0.000 0.502 48 P HA 0.107 nan 4.420 nan 0.000 0.271 48 P C -0.156 177.169 177.300 0.041 0.000 1.218 48 P CA -0.418 62.702 63.100 0.033 0.000 0.780 48 P CB 0.745 32.472 31.700 0.045 0.000 0.901 49 Q N 2.373 122.202 119.800 0.048 0.000 2.286 49 Q HA -0.002 4.338 4.340 -0.000 0.000 0.290 49 Q C -0.409 175.649 176.000 0.096 0.000 1.049 49 Q CA 1.002 56.844 55.803 0.065 0.000 0.923 49 Q CB 0.131 28.914 28.738 0.075 0.000 1.183 49 Q HN 0.222 nan 8.270 nan 0.000 0.383 50 K N 3.497 123.964 120.400 0.111 0.000 2.144 50 K HA 0.251 4.571 4.320 -0.000 0.000 0.270 50 K C 0.000 176.718 176.600 0.196 0.000 1.005 50 K CA -0.577 55.796 56.287 0.142 0.000 0.932 50 K CB 0.925 33.520 32.500 0.159 0.000 1.021 50 K HN 0.701 nan 8.250 nan 0.000 0.462 51 M N 3.684 123.384 119.600 0.167 0.000 2.248 51 M HA 0.051 4.531 4.480 -0.000 0.000 0.345 51 M C -1.006 175.450 176.300 0.260 0.000 1.243 51 M CA 0.321 55.719 55.300 0.164 0.000 1.090 51 M CB 0.200 32.856 32.600 0.093 0.000 1.683 51 M HN 0.590 nan 8.290 nan 0.000 0.450 52 Y N 2.782 123.163 120.300 0.134 0.000 2.662 52 Y HA 0.927 5.477 4.550 -0.000 0.000 0.335 52 Y C -1.402 174.595 175.900 0.161 0.000 1.066 52 Y CA -1.338 56.834 58.100 0.121 0.000 1.116 52 Y CB 0.866 39.364 38.460 0.063 0.000 1.308 52 Y HN 0.716 nan 8.280 nan 0.000 0.502 53 A N 0.427 123.354 122.820 0.178 0.000 2.413 53 A HA 0.835 5.155 4.320 -0.000 0.000 0.307 53 A C -1.236 176.373 177.584 0.042 0.000 1.087 53 A CA -0.801 51.231 52.037 -0.008 0.000 0.750 53 A CB 1.450 20.376 19.000 -0.122 0.000 1.296 53 A HN 0.782 nan 8.150 nan 0.000 0.423 54 T N 1.764 116.281 114.554 -0.061 0.000 2.879 54 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 54 T C -0.660 173.973 174.700 -0.112 0.000 0.993 54 T CA -0.006 62.062 62.100 -0.053 0.000 0.975 54 T CB 0.675 69.564 68.868 0.035 0.000 0.981 54 T HN 0.450 nan 8.240 nan 0.000 0.439 55 I N 3.272 123.741 120.570 -0.168 0.000 2.339 55 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 55 I C -0.969 175.021 176.117 -0.210 0.000 0.994 55 I CA -0.924 60.296 61.300 -0.134 0.000 1.191 55 I CB 1.088 39.023 38.000 -0.109 0.000 1.343 55 I HN 0.613 nan 8.210 nan 0.000 0.458 56 Y N 4.678 124.892 120.300 -0.144 0.000 2.353 56 Y HA 0.370 4.920 4.550 -0.000 0.000 0.340 56 Y C 0.068 175.989 175.900 0.036 0.000 0.972 56 Y CA -0.539 57.469 58.100 -0.153 0.000 1.157 56 Y CB 1.156 39.407 38.460 -0.348 0.000 1.157 56 Y HN 0.491 nan 8.280 nan 0.000 0.495 57 E N 4.092 124.442 120.200 0.248 0.000 2.155 57 E HA 0.280 4.630 4.350 -0.000 0.000 0.264 57 E C -1.057 175.760 176.600 0.362 0.000 0.886 57 E CA -0.643 55.906 56.400 0.248 0.000 0.752 57 E CB 1.793 31.555 29.700 0.103 0.000 1.133 57 E HN 0.523 nan 8.360 nan 0.000 0.414 58 L N 3.819 125.246 121.223 0.340 0.000 2.360 58 L HA 0.236 4.576 4.340 -0.000 0.000 0.276 58 L C -0.178 176.736 176.870 0.074 0.000 1.121 58 L CA 0.110 55.040 54.840 0.149 0.000 0.845 58 L CB 0.396 42.520 42.059 0.109 0.000 1.143 58 L HN 0.417 nan 8.230 nan 0.000 0.452 59 K N 2.719 123.139 120.400 0.034 0.000 2.109 59 K HA 0.108 4.428 4.320 -0.000 0.000 0.243 59 K C 0.744 177.357 176.600 0.023 0.000 1.006 59 K CA -0.509 55.800 56.287 0.037 0.000 0.917 59 K CB 1.156 33.684 32.500 0.046 0.000 1.081 59 K HN 0.545 nan 8.250 nan 0.000 0.468 60 E N 1.205 121.421 120.200 0.025 0.000 2.118 60 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 60 E C 0.770 177.383 176.600 0.022 0.000 0.992 60 E CA 1.884 58.297 56.400 0.021 0.000 0.804 60 E CB 0.094 29.807 29.700 0.020 0.000 0.741 60 E HN 0.638 nan 8.360 nan 0.000 0.458 61 D N -0.368 120.049 120.400 0.028 0.000 2.336 61 D HA -0.114 4.526 4.640 -0.000 0.000 0.229 61 D C 0.192 176.515 176.300 0.037 0.000 1.061 61 D CA 0.270 54.291 54.000 0.034 0.000 0.875 61 D CB 0.208 41.033 40.800 0.043 0.000 0.904 61 D HN -0.021 nan 8.370 nan 0.000 0.525 62 K N -0.654 119.758 120.400 0.020 0.000 3.446 62 K HA -0.146 4.174 4.320 -0.000 0.000 0.312 62 K C 0.142 176.742 176.600 -0.001 0.000 1.329 62 K CA 0.979 57.266 56.287 0.001 0.000 0.935 62 K CB -2.910 29.607 32.500 0.028 0.000 1.281 62 K HN 0.579 nan 8.250 nan 0.000 0.457 63 S N -0.600 115.122 115.700 0.036 0.000 2.652 63 S HA 0.610 5.080 4.470 -0.000 0.000 0.270 63 S C 0.089 174.702 174.600 0.023 0.000 1.243 63 S CA -0.712 57.546 58.200 0.097 0.000 0.999 63 S CB 1.027 64.322 63.200 0.159 0.000 0.973 63 S HN 0.166 nan 8.310 nan 0.000 0.544 64 Y N 0.678 121.103 120.300 0.208 0.000 2.330 64 Y HA 0.377 4.927 4.550 -0.000 0.000 0.336 64 Y C 0.556 176.467 175.900 0.019 0.000 1.036 64 Y CA -0.903 57.270 58.100 0.122 0.000 1.125 64 Y CB 1.123 39.653 38.460 0.117 0.000 1.194 64 Y HN 0.606 nan 8.280 nan 0.000 0.469 65 N N 2.649 121.447 118.700 0.162 0.000 2.411 65 N HA 0.214 4.954 4.740 -0.000 0.000 0.259 65 N C -1.231 174.211 175.510 -0.112 0.000 1.103 65 N CA -0.052 53.011 53.050 0.022 0.000 0.954 65 N CB 1.293 39.795 38.487 0.024 0.000 1.085 65 N HN 0.278 nan 8.380 nan 0.000 0.485 66 V N 2.592 122.326 119.914 -0.301 0.000 2.357 66 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 66 V C 0.127 175.999 176.094 -0.369 0.000 1.018 66 V CA -0.537 61.410 62.300 -0.590 0.000 0.841 66 V CB 1.492 32.596 31.823 -1.199 0.000 0.991 66 V HN 0.502 nan 8.190 nan 0.000 0.437 67 T N 3.510 117.895 114.554 -0.282 0.000 2.791 67 T HA 0.400 4.750 4.350 -0.000 0.000 0.288 67 T C -0.010 174.644 174.700 -0.077 0.000 0.999 67 T CA -0.328 61.701 62.100 -0.117 0.000 0.952 67 T CB 1.281 70.124 68.868 -0.041 0.000 0.938 67 T HN 0.570 nan 8.240 nan 0.000 0.444 68 S N 2.088 117.776 115.700 -0.019 0.000 2.489 68 S HA 0.651 5.121 4.470 -0.000 0.000 0.291 68 S C -0.465 174.167 174.600 0.053 0.000 1.151 68 S CA -0.718 57.514 58.200 0.053 0.000 1.082 68 S CB 1.643 64.891 63.200 0.079 0.000 1.019 68 S HN 0.603 nan 8.310 nan 0.000 0.492 69 V N 6.118 126.069 119.914 0.061 0.000 2.483 69 V HA 0.704 4.824 4.120 -0.000 0.000 0.297 69 V C -1.347 174.738 176.094 -0.016 0.000 1.027 69 V CA -0.727 61.514 62.300 -0.097 0.000 0.855 69 V CB 0.827 32.597 31.823 -0.087 0.000 0.995 69 V HN 0.796 nan 8.190 nan 0.000 0.424 70 L N 3.773 124.930 121.223 -0.109 0.000 2.371 70 L HA 0.685 5.025 4.340 -0.000 0.000 0.262 70 L C -0.867 176.018 176.870 0.026 0.000 1.006 70 L CA -0.837 54.003 54.840 -0.001 0.000 0.818 70 L CB 2.120 44.114 42.059 -0.108 0.000 1.354 70 L HN 0.642 nan 8.230 nan 0.000 0.415 71 F N 1.620 121.534 119.950 -0.061 0.000 2.335 71 F HA 0.721 5.247 4.527 -0.000 0.000 0.365 71 F C 0.210 175.978 175.800 -0.052 0.000 1.122 71 F CA -0.275 57.690 58.000 -0.058 0.000 1.151 71 F CB 0.390 39.378 39.000 -0.020 0.000 1.282 71 F HN 0.794 nan 8.300 nan 0.000 0.513 72 R N 4.824 125.119 120.500 -0.342 0.000 2.532 72 R HA 0.431 4.771 4.340 -0.000 0.000 0.297 72 R C 0.108 176.182 176.300 -0.376 0.000 0.984 72 R CA -0.797 55.092 56.100 -0.351 0.000 0.884 72 R CB 0.788 30.969 30.300 -0.197 0.000 1.182 72 R HN 0.714 nan 8.270 nan 0.000 0.442 73 K N 2.205 122.373 120.400 -0.388 0.000 3.257 73 K HA -0.239 4.081 4.320 -0.000 0.000 0.270 73 K C -0.446 175.996 176.600 -0.263 0.000 0.984 73 K CA 1.166 57.292 56.287 -0.269 0.000 0.739 73 K CB -1.344 31.061 32.500 -0.158 0.000 1.351 73 K HN 0.974 nan 8.250 nan 0.000 0.463 74 K N -1.944 118.189 120.400 -0.445 0.000 3.274 74 K HA -0.242 4.078 4.320 -0.000 0.000 0.300 74 K C -0.265 176.377 176.600 0.070 0.000 1.230 74 K CA 1.635 57.824 56.287 -0.165 0.000 0.884 74 K CB -0.718 31.774 32.500 -0.014 0.000 1.242 74 K HN 0.469 nan 8.250 nan 0.000 0.467 75 K N -0.168 120.212 120.400 -0.033 0.000 2.443 75 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 75 K C -0.658 176.026 176.600 0.139 0.000 0.972 75 K CA -0.875 55.472 56.287 0.100 0.000 0.833 75 K CB 2.220 34.735 32.500 0.025 0.000 1.317 75 K HN 0.017 nan 8.250 nan 0.000 0.441 76 c N 2.246 120.918 118.600 0.120 0.000 2.349 76 c HA 0.245 4.814 4.570 -0.000 0.000 0.348 76 c C -0.386 173.557 174.090 -0.245 0.000 1.223 76 c CA -0.816 55.473 56.329 -0.065 0.000 1.746 76 c CB -1.056 41.403 42.510 -0.085 0.000 2.360 76 c HN 0.564 nan 8.230 nan 0.000 0.533 77 D N 2.094 122.322 120.400 -0.288 0.000 2.249 77 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 77 D C -0.641 175.433 176.300 -0.377 0.000 1.114 77 D CA 0.141 54.008 54.000 -0.221 0.000 0.854 77 D CB 0.610 41.328 40.800 -0.137 0.000 1.132 77 D HN 0.489 nan 8.370 nan 0.000 0.461 78 Y N 0.097 120.395 120.300 -0.004 0.000 2.364 78 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 78 Y C 0.418 176.305 175.900 -0.021 0.000 0.975 78 Y CA -0.678 57.415 58.100 -0.010 0.000 1.089 78 Y CB 1.122 39.577 38.460 -0.009 0.000 1.192 78 Y HN 0.479 nan 8.280 nan 0.000 0.454 79 W N 5.038 126.401 121.300 0.105 0.000 2.499 79 W HA 0.736 5.396 4.660 -0.000 0.000 0.320 79 W C -1.952 174.587 176.519 0.033 0.000 1.010 79 W CA -1.120 56.257 57.345 0.053 0.000 1.267 79 W CB 0.749 30.213 29.460 0.007 0.000 1.316 79 W HN 0.613 nan 8.180 nan 0.000 0.431 80 I N 4.506 125.096 120.570 0.032 0.000 2.441 80 I HA 0.839 5.009 4.170 -0.000 0.000 0.295 80 I C 0.040 176.167 176.117 0.017 0.000 0.994 80 I CA -1.734 59.562 61.300 -0.007 0.000 1.144 80 I CB 1.532 39.526 38.000 -0.009 0.000 1.314 80 I HN 0.710 nan 8.210 nan 0.000 0.445 81 R N 3.483 123.967 120.500 -0.027 0.000 2.766 81 R HA 0.613 4.953 4.340 -0.000 0.000 0.270 81 R C -1.647 174.662 176.300 0.014 0.000 1.035 81 R CA -0.759 55.369 56.100 0.046 0.000 0.911 81 R CB 1.069 31.413 30.300 0.074 0.000 1.243 81 R HN 0.482 nan 8.270 nan 0.000 0.460 82 T N 1.607 116.242 114.554 0.135 0.000 2.770 82 T HA 0.447 4.797 4.350 -0.000 0.000 0.283 82 T C -0.711 174.247 174.700 0.430 0.000 0.988 82 T CA -0.299 61.917 62.100 0.194 0.000 0.957 82 T CB 0.385 69.356 68.868 0.171 0.000 0.930 82 T HN 0.290 nan 8.240 nan 0.000 0.443 83 F N 2.671 122.719 119.950 0.163 0.000 2.361 83 F HA 0.412 4.939 4.527 -0.000 0.000 0.364 83 F C 0.294 176.297 175.800 0.338 0.000 1.120 83 F CA -1.097 57.051 58.000 0.246 0.000 1.102 83 F CB 1.096 40.196 39.000 0.166 0.000 1.183 83 F HN 0.171 nan 8.300 nan 0.000 0.476 84 V N 5.452 125.657 119.914 0.485 0.000 2.509 84 V HA 0.219 4.339 4.120 -0.000 0.000 0.284 84 V C -2.115 174.234 176.094 0.424 0.000 1.047 84 V CA -2.250 60.275 62.300 0.375 0.000 0.952 84 V CB 1.289 33.252 31.823 0.232 0.000 0.988 84 V HN 0.496 nan 8.190 nan 0.000 0.469 85 P HA 0.134 nan 4.420 nan 0.000 0.263 85 P C 0.387 177.678 177.300 -0.015 0.000 1.195 85 P CA 0.567 63.734 63.100 0.112 0.000 0.762 85 P CB 0.503 32.259 31.700 0.093 0.000 0.799 86 G N 1.500 110.194 108.800 -0.177 0.000 2.574 86 G HA2 0.123 4.083 3.960 -0.000 0.000 0.248 86 G HA3 0.123 4.083 3.960 -0.000 0.000 0.248 86 G C 1.114 175.947 174.900 -0.111 0.000 1.422 86 G CA -0.313 44.715 45.100 -0.118 0.000 1.051 86 G HN 0.340 nan 8.290 nan 0.000 0.560 87 S N -0.280 115.363 115.700 -0.096 0.000 2.399 87 S HA 0.019 4.489 4.470 -0.000 0.000 0.231 87 S C 0.766 175.315 174.600 -0.085 0.000 1.022 87 S CA 1.047 59.204 58.200 -0.072 0.000 0.983 87 S CB -0.083 63.081 63.200 -0.059 0.000 0.803 87 S HN 0.415 nan 8.310 nan 0.000 0.480 88 Q N 0.106 119.829 119.800 -0.128 0.000 2.394 88 Q HA 0.441 4.780 4.340 -0.000 0.000 0.273 88 Q C -3.039 172.852 176.000 -0.180 0.000 1.089 88 Q CA -2.703 53.027 55.803 -0.122 0.000 0.812 88 Q CB 1.022 29.694 28.738 -0.110 0.000 1.353 88 Q HN -0.013 nan 8.270 nan 0.000 0.438 89 P HA 0.087 nan 4.420 nan 0.000 0.264 89 P C 0.628 177.807 177.300 -0.201 0.000 1.193 89 P CA 1.120 64.179 63.100 -0.069 0.000 0.763 89 P CB 0.321 32.076 31.700 0.092 0.000 0.810 90 G N 1.819 110.272 108.800 -0.580 0.000 2.194 90 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 90 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 90 G C -0.060 174.278 174.900 -0.937 0.000 0.987 90 G CA -0.366 44.041 45.100 -1.156 0.000 0.635 90 G HN 0.544 nan 8.290 nan 0.000 0.520 91 E N -0.672 118.994 120.200 -0.890 0.000 2.202 91 E HA 0.729 5.079 4.350 -0.000 0.000 0.272 91 E C -0.944 175.039 176.600 -1.029 0.000 0.951 91 E CA -0.661 55.332 56.400 -0.679 0.000 0.813 91 E CB 1.236 30.720 29.700 -0.360 0.000 1.151 91 E HN 0.178 nan 8.360 nan 0.000 0.398 92 F N -0.115 119.773 119.950 -0.104 0.000 2.601 92 F HA 0.306 4.833 4.527 -0.000 0.000 0.309 92 F C 0.322 176.100 175.800 -0.036 0.000 1.089 92 F CA -0.883 57.100 58.000 -0.027 0.000 0.940 92 F CB 2.006 41.022 39.000 0.028 0.000 1.273 92 F HN 0.309 nan 8.300 nan 0.000 0.450 93 T N -0.533 114.154 114.554 0.220 0.000 2.948 93 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 93 T C -1.096 173.733 174.700 0.215 0.000 1.019 93 T CA -0.841 61.383 62.100 0.207 0.000 1.013 93 T CB 1.810 70.766 68.868 0.147 0.000 1.117 93 T HN 0.511 nan 8.240 nan 0.000 0.533 94 L N 1.831 123.150 121.223 0.161 0.000 2.276 94 L HA 0.627 4.967 4.340 -0.000 0.000 0.286 94 L C 0.727 177.643 176.870 0.078 0.000 1.061 94 L CA 0.100 54.925 54.840 -0.025 0.000 0.807 94 L CB 0.338 42.130 42.059 -0.445 0.000 1.177 94 L HN 1.012 nan 8.230 nan 0.000 0.429 95 G N 2.891 111.776 108.800 0.142 0.000 2.442 95 G HA2 0.153 4.113 3.960 -0.000 0.000 0.249 95 G HA3 0.153 4.113 3.960 -0.000 0.000 0.249 95 G C 0.285 175.295 174.900 0.182 0.000 1.263 95 G CA -0.166 45.028 45.100 0.157 0.000 0.846 95 G HN 0.949 nan 8.290 nan 0.000 0.555 96 N N 0.158 118.950 118.700 0.154 0.000 2.714 96 N HA -0.202 4.538 4.740 -0.000 0.000 0.253 96 N C 1.092 176.754 175.510 0.253 0.000 1.024 96 N CA 0.753 53.895 53.050 0.155 0.000 0.726 96 N CB -1.073 37.481 38.487 0.112 0.000 0.908 96 N HN 0.575 nan 8.380 nan 0.000 0.542 97 I N -0.111 120.591 120.570 0.220 0.000 2.454 97 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 97 I C 1.741 178.018 176.117 0.267 0.000 1.156 97 I CA 0.966 62.423 61.300 0.261 0.000 1.433 97 I CB 0.032 38.109 38.000 0.129 0.000 1.082 97 I HN 0.194 nan 8.210 nan 0.000 0.432 98 K N 0.622 121.115 120.400 0.156 0.000 2.209 98 K HA -0.119 4.201 4.320 -0.000 0.000 0.204 98 K C 2.105 178.740 176.600 0.059 0.000 1.048 98 K CA 1.493 57.839 56.287 0.099 0.000 0.940 98 K CB -0.459 32.078 32.500 0.062 0.000 0.729 98 K HN 0.503 nan 8.250 nan 0.000 0.451 99 S N -0.363 115.343 115.700 0.010 0.000 2.515 99 S HA -0.079 4.391 4.470 -0.000 0.000 0.231 99 S C 0.453 174.881 174.600 -0.287 0.000 0.987 99 S CA 0.005 58.104 58.200 -0.168 0.000 0.936 99 S CB -0.362 62.665 63.200 -0.288 0.000 0.766 99 S HN 0.142 nan 8.310 nan 0.000 0.528 100 Y N 2.939 123.244 120.300 0.007 0.000 2.385 100 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 100 Y C -2.623 173.290 175.900 0.021 0.000 0.965 100 Y CA -2.879 55.225 58.100 0.008 0.000 1.180 100 Y CB 0.653 39.113 38.460 0.000 0.000 1.139 100 Y HN 0.125 nan 8.280 nan 0.000 0.502 101 P HA 0.228 nan 4.420 nan 0.000 0.282 101 P C 0.882 178.242 177.300 0.101 0.000 1.262 101 P CA 0.390 63.542 63.100 0.086 0.000 0.773 101 P CB 1.250 32.979 31.700 0.048 0.000 0.879 102 G N 2.165 111.021 108.800 0.092 0.000 2.241 102 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 102 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 102 G C -0.259 174.706 174.900 0.109 0.000 0.998 102 G CA -0.199 44.956 45.100 0.092 0.000 0.621 102 G HN 0.579 nan 8.290 nan 0.000 0.519 103 L N 2.914 124.215 121.223 0.131 0.000 2.283 103 L HA 0.665 5.005 4.340 -0.000 0.000 0.287 103 L C 1.651 178.595 176.870 0.122 0.000 1.073 103 L CA 1.213 56.134 54.840 0.135 0.000 0.822 103 L CB 1.147 43.286 42.059 0.133 0.000 1.186 103 L HN 0.366 nan 8.230 nan 0.000 0.436 104 T N -0.611 114.010 114.554 0.112 0.000 2.990 104 T HA 0.277 4.627 4.350 -0.000 0.000 0.250 104 T C 0.644 175.404 174.700 0.099 0.000 1.041 104 T CA 0.228 62.385 62.100 0.094 0.000 1.010 104 T CB 0.078 68.989 68.868 0.073 0.000 1.003 104 T HN 0.464 nan 8.240 nan 0.000 0.499 105 S N -0.168 115.606 115.700 0.123 0.000 2.536 105 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 105 S C -2.367 172.359 174.600 0.209 0.000 1.134 105 S CA -0.781 57.497 58.200 0.130 0.000 0.897 105 S CB 1.635 64.885 63.200 0.082 0.000 1.094 105 S HN 0.366 nan 8.310 nan 0.000 0.473 106 F N 4.004 123.961 119.950 0.012 0.000 2.651 106 F HA 0.704 5.231 4.527 -0.000 0.000 0.329 106 F C -2.041 173.749 175.800 -0.016 0.000 1.186 106 F CA -0.585 57.412 58.000 -0.005 0.000 1.046 106 F CB 1.390 40.364 39.000 -0.043 0.000 1.296 106 F HN 0.576 nan 8.300 nan 0.000 0.497 107 L N 6.976 127.954 121.223 -0.407 0.000 2.436 107 L HA 0.850 5.189 4.340 -0.000 0.000 0.268 107 L C -1.800 174.823 176.870 -0.411 0.000 0.974 107 L CA -0.658 54.039 54.840 -0.239 0.000 0.826 107 L CB 2.117 44.122 42.059 -0.090 0.000 1.291 107 L HN 0.361 nan 8.230 nan 0.000 0.406 108 V N 4.823 124.574 119.914 -0.270 0.000 2.555 108 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 108 V C -0.418 175.569 176.094 -0.179 0.000 1.038 108 V CA -0.670 61.421 62.300 -0.348 0.000 0.887 108 V CB 1.764 33.408 31.823 -0.298 0.000 0.991 108 V HN 0.799 nan 8.190 nan 0.000 0.434 109 R N 3.118 123.504 120.500 -0.191 0.000 2.500 109 R HA 0.561 4.901 4.340 -0.000 0.000 0.299 109 R C -1.689 174.496 176.300 -0.193 0.000 1.038 109 R CA -0.485 55.526 56.100 -0.149 0.000 0.903 109 R CB 1.910 32.181 30.300 -0.048 0.000 1.177 109 R HN 0.552 nan 8.270 nan 0.000 0.455 110 V N 5.885 125.619 119.914 -0.301 0.000 2.446 110 V HA 0.001 4.121 4.120 -0.000 0.000 0.276 110 V C 1.334 177.293 176.094 -0.225 0.000 1.030 110 V CA 0.040 62.142 62.300 -0.329 0.000 1.033 110 V CB 1.114 32.592 31.823 -0.574 0.000 0.993 110 V HN 0.702 nan 8.190 nan 0.000 0.477 111 V N 3.892 123.707 119.914 -0.166 0.000 2.331 111 V HA 0.028 4.148 4.120 -0.000 0.000 0.242 111 V C 0.910 176.898 176.094 -0.177 0.000 1.034 111 V CA 1.627 63.819 62.300 -0.179 0.000 1.027 111 V CB 0.187 31.868 31.823 -0.237 0.000 0.667 111 V HN 0.987 nan 8.190 nan 0.000 0.457 112 S N -1.863 113.746 115.700 -0.152 0.000 2.537 112 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 112 S C -0.760 173.791 174.600 -0.081 0.000 1.148 112 S CA -0.310 57.828 58.200 -0.102 0.000 0.868 112 S CB 2.464 65.604 63.200 -0.100 0.000 1.115 112 S HN 0.254 nan 8.310 nan 0.000 0.461 113 T N 0.798 115.280 114.554 -0.120 0.000 2.977 113 T HA 0.451 4.801 4.350 -0.000 0.000 0.345 113 T C -1.023 173.454 174.700 -0.371 0.000 1.562 113 T CA -0.382 61.577 62.100 -0.235 0.000 1.090 113 T CB 1.130 69.826 68.868 -0.286 0.000 1.383 113 T HN 0.888 nan 8.240 nan 0.000 0.484 114 N N 2.335 120.806 118.700 -0.381 0.000 2.203 114 N HA 0.126 4.866 4.740 -0.000 0.000 0.207 114 N C 0.685 176.233 175.510 0.063 0.000 1.130 114 N CA 0.069 53.010 53.050 -0.181 0.000 0.861 114 N CB -0.552 37.812 38.487 -0.205 0.000 1.005 114 N HN 0.803 nan 8.380 nan 0.000 0.507 115 Y N -0.335 120.075 120.300 0.184 0.000 2.884 115 Y HA -0.396 4.153 4.550 -0.000 0.000 0.483 115 Y C 1.234 177.221 175.900 0.146 0.000 1.209 115 Y CA 1.870 60.142 58.100 0.287 0.000 2.681 115 Y CB -1.943 36.613 38.460 0.159 0.000 0.894 115 Y HN 0.484 nan 8.280 nan 0.000 0.529 116 N N -0.155 118.650 118.700 0.175 0.000 2.236 116 N HA 0.142 4.882 4.740 -0.000 0.000 0.196 116 N C 0.963 176.480 175.510 0.011 0.000 1.114 116 N CA 1.172 54.240 53.050 0.029 0.000 0.859 116 N CB 0.213 38.720 38.487 0.032 0.000 0.982 116 N HN 0.724 nan 8.380 nan 0.000 0.493 117 Q N -1.146 118.698 119.800 0.073 0.000 2.570 117 Q HA 0.153 4.492 4.340 -0.000 0.000 0.222 117 Q C -0.644 175.576 176.000 0.368 0.000 0.769 117 Q CA 0.206 56.099 55.803 0.150 0.000 0.934 117 Q CB 0.691 29.525 28.738 0.160 0.000 1.309 117 Q HN 0.668 nan 8.270 nan 0.000 0.565 118 H N -1.584 117.720 119.070 0.390 0.000 3.016 118 H HA 0.862 5.417 4.556 -0.000 0.000 0.362 118 H C -1.543 173.814 175.328 0.049 0.000 1.233 118 H CA -0.991 55.230 56.048 0.288 0.000 1.124 118 H CB 1.769 31.619 29.762 0.146 0.000 1.850 118 H HN 0.136 nan 8.280 nan 0.000 0.549 119 A N 1.830 124.659 122.820 0.016 0.000 2.594 119 A HA 0.627 4.947 4.320 -0.000 0.000 0.295 119 A C -1.373 176.143 177.584 -0.113 0.000 1.071 119 A CA -0.974 50.976 52.037 -0.145 0.000 0.685 119 A CB 1.628 20.350 19.000 -0.463 0.000 1.285 119 A HN 0.642 nan 8.150 nan 0.000 0.405 120 M N 2.045 121.586 119.600 -0.098 0.000 2.190 120 M HA 0.511 4.990 4.480 -0.000 0.000 0.312 120 M C -1.343 174.891 176.300 -0.111 0.000 0.990 120 M CA -0.665 54.582 55.300 -0.088 0.000 0.927 120 M CB 1.892 34.487 32.600 -0.009 0.000 1.571 120 M HN 0.411 nan 8.290 nan 0.000 0.427 121 V N 3.674 123.509 119.914 -0.132 0.000 2.588 121 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 121 V C -1.106 174.971 176.094 -0.029 0.000 1.042 121 V CA -0.747 61.457 62.300 -0.161 0.000 0.877 121 V CB 2.158 33.820 31.823 -0.269 0.000 0.996 121 V HN 0.718 nan 8.190 nan 0.000 0.425 122 F N 5.345 125.160 119.950 -0.225 0.000 2.408 122 F HA 0.774 5.301 4.527 -0.000 0.000 0.344 122 F C -0.973 174.610 175.800 -0.361 0.000 1.112 122 F CA -0.528 57.422 58.000 -0.084 0.000 1.096 122 F CB 0.829 39.833 39.000 0.007 0.000 1.129 122 F HN 0.362 nan 8.300 nan 0.000 0.486 123 F N 5.024 124.566 119.950 -0.679 0.000 2.532 123 F HA 0.534 5.061 4.527 -0.000 0.000 0.321 123 F C -0.402 174.861 175.800 -0.895 0.000 1.089 123 F CA -0.923 56.688 58.000 -0.648 0.000 0.926 123 F CB 2.069 40.846 39.000 -0.371 0.000 1.168 123 F HN 0.329 nan 8.300 nan 0.000 0.459 124 K N 3.206 123.303 120.400 -0.505 0.000 2.468 124 K HA 0.562 4.882 4.320 -0.000 0.000 0.252 124 K C -1.635 174.811 176.600 -0.256 0.000 0.932 124 K CA -0.840 55.275 56.287 -0.288 0.000 0.794 124 K CB 2.177 34.616 32.500 -0.101 0.000 1.241 124 K HN 0.793 nan 8.250 nan 0.000 0.428 125 K N 0.567 120.935 120.400 -0.054 0.000 2.532 125 K HA 0.450 4.770 4.320 -0.000 0.000 0.265 125 K C -1.524 175.155 176.600 0.132 0.000 0.948 125 K CA -1.005 55.314 56.287 0.054 0.000 0.842 125 K CB 2.060 34.659 32.500 0.165 0.000 1.392 125 K HN 0.159 nan 8.250 nan 0.000 0.436 126 V N 1.652 121.642 119.914 0.127 0.000 2.313 126 V HA 0.361 4.481 4.120 -0.000 0.000 0.278 126 V C -0.782 175.399 176.094 0.145 0.000 1.017 126 V CA -0.542 61.819 62.300 0.102 0.000 0.823 126 V CB 1.014 32.872 31.823 0.058 0.000 1.010 126 V HN 0.812 nan 8.190 nan 0.000 0.443 127 S N 4.530 120.348 115.700 0.197 0.000 2.552 127 S HA 0.433 4.902 4.470 -0.000 0.000 0.314 127 S C 0.164 174.867 174.600 0.171 0.000 1.099 127 S CA -0.482 57.844 58.200 0.211 0.000 1.070 127 S CB 0.817 64.188 63.200 0.285 0.000 0.998 127 S HN 0.794 nan 8.310 nan 0.000 0.474 128 Q N 2.866 122.736 119.800 0.116 0.000 2.475 128 Q HA -0.253 4.087 4.340 -0.000 0.000 0.280 128 Q C 0.071 176.100 176.000 0.048 0.000 1.234 128 Q CA 1.091 56.943 55.803 0.082 0.000 0.873 128 Q CB -2.685 26.109 28.738 0.093 0.000 1.256 128 Q HN 1.041 nan 8.270 nan 0.000 0.475 129 N N -1.317 117.407 118.700 0.039 0.000 2.753 129 N HA -0.235 4.505 4.740 -0.000 0.000 0.251 129 N C -0.485 175.005 175.510 -0.034 0.000 1.097 129 N CA 1.534 54.590 53.050 0.009 0.000 0.786 129 N CB -0.531 37.961 38.487 0.008 0.000 1.137 129 N HN 0.463 nan 8.380 nan 0.000 0.566 130 R N 0.943 121.403 120.500 -0.067 0.000 2.393 130 R HA 0.331 4.671 4.340 -0.000 0.000 0.310 130 R C -0.350 175.747 176.300 -0.338 0.000 0.968 130 R CA -0.591 55.372 56.100 -0.228 0.000 0.867 130 R CB 1.436 31.545 30.300 -0.318 0.000 1.124 130 R HN 0.192 nan 8.270 nan 0.000 0.450 131 E N 3.441 123.456 120.200 -0.308 0.000 2.044 131 E HA 0.124 4.474 4.350 -0.000 0.000 0.282 131 E C -1.149 175.316 176.600 -0.226 0.000 1.031 131 E CA -0.351 55.941 56.400 -0.180 0.000 0.824 131 E CB 0.516 30.178 29.700 -0.064 0.000 1.076 131 E HN 0.426 nan 8.360 nan 0.000 0.395 132 Y N 3.960 124.301 120.300 0.070 0.000 2.387 132 Y HA 0.417 4.967 4.550 -0.000 0.000 0.330 132 Y C -0.147 175.812 175.900 0.097 0.000 1.133 132 Y CA -0.939 57.191 58.100 0.051 0.000 1.152 132 Y CB 1.004 39.456 38.460 -0.014 0.000 1.215 132 Y HN 0.409 nan 8.280 nan 0.000 0.466 133 F N 0.476 120.454 119.950 0.047 0.000 2.588 133 F HA 0.845 5.372 4.527 -0.000 0.000 0.310 133 F C -1.479 174.265 175.800 -0.094 0.000 1.082 133 F CA -1.541 56.379 58.000 -0.133 0.000 0.929 133 F CB 1.779 40.699 39.000 -0.134 0.000 1.254 133 F HN 0.441 nan 8.300 nan 0.000 0.455 134 K N 1.995 122.299 120.400 -0.161 0.000 2.536 134 K HA 0.836 5.156 4.320 -0.000 0.000 0.269 134 K C -2.167 174.502 176.600 0.115 0.000 0.965 134 K CA -0.941 55.288 56.287 -0.098 0.000 0.860 134 K CB 2.614 35.063 32.500 -0.085 0.000 1.423 134 K HN 0.648 nan 8.250 nan 0.000 0.438 135 I N 1.108 121.811 120.570 0.221 0.000 2.465 135 I HA 0.308 4.477 4.170 -0.000 0.000 0.291 135 I C -0.489 175.847 176.117 0.365 0.000 1.014 135 I CA -0.457 61.079 61.300 0.394 0.000 1.093 135 I CB 2.209 40.522 38.000 0.522 0.000 1.267 135 I HN 0.786 nan 8.210 nan 0.000 0.431 136 T N 3.486 118.163 114.554 0.205 0.000 2.824 136 T HA 0.695 5.044 4.350 -0.000 0.000 0.280 136 T C -0.631 173.843 174.700 -0.377 0.000 0.995 136 T CA -0.723 61.307 62.100 -0.116 0.000 1.009 136 T CB 1.458 70.171 68.868 -0.258 0.000 0.955 136 T HN 0.388 nan 8.240 nan 0.000 0.452 137 L N 4.291 125.129 121.223 -0.641 0.000 2.255 137 L HA 0.488 4.827 4.340 -0.000 0.000 0.289 137 L C -1.487 175.256 176.870 -0.212 0.000 1.046 137 L CA -0.730 53.753 54.840 -0.596 0.000 0.816 137 L CB -0.330 41.117 42.059 -1.021 0.000 1.197 137 L HN 0.642 nan 8.230 nan 0.000 0.427 138 Y N 3.215 123.437 120.300 -0.130 0.000 2.334 138 Y HA 0.735 5.285 4.550 -0.000 0.000 0.328 138 Y C 0.839 176.857 175.900 0.197 0.000 1.130 138 Y CA -1.105 56.981 58.100 -0.023 0.000 1.163 138 Y CB 1.913 40.157 38.460 -0.360 0.000 1.207 138 Y HN 0.668 nan 8.280 nan 0.000 0.471 139 G N 2.459 111.584 108.800 0.541 0.000 2.524 139 G HA2 0.386 4.345 3.960 -0.000 0.000 0.310 139 G HA3 0.386 4.345 3.960 -0.000 0.000 0.310 139 G C 0.237 175.425 174.900 0.479 0.000 1.279 139 G CA -0.752 44.647 45.100 0.499 0.000 0.974 139 G HN 0.446 nan 8.290 nan 0.000 0.484 140 R N -0.231 120.429 120.500 0.267 0.000 2.148 140 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 140 R C 1.569 177.981 176.300 0.187 0.000 1.088 140 R CA 1.159 57.239 56.100 -0.034 0.000 0.985 140 R CB -0.413 29.771 30.300 -0.194 0.000 0.880 140 R HN 0.704 nan 8.270 nan 0.000 0.451 141 T N -2.788 111.903 114.554 0.228 0.000 2.938 141 T HA 0.342 4.692 4.350 -0.000 0.000 0.285 141 T C 0.782 175.508 174.700 0.043 0.000 1.028 141 T CA -0.836 61.358 62.100 0.156 0.000 1.005 141 T CB 1.986 70.882 68.868 0.047 0.000 1.157 141 T HN -0.140 nan 8.240 nan 0.000 0.550 142 K N 0.636 120.868 120.400 -0.280 0.000 2.525 142 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 142 K C 0.412 176.956 176.600 -0.094 0.000 1.029 142 K CA 0.534 56.620 56.287 -0.336 0.000 1.029 142 K CB 0.052 32.277 32.500 -0.458 0.000 0.814 142 K HN 0.627 nan 8.250 nan 0.000 0.503 143 E N 0.763 120.946 120.200 -0.029 0.000 2.343 143 E HA 0.465 4.815 4.350 -0.000 0.000 0.270 143 E C -0.682 175.949 176.600 0.050 0.000 0.895 143 E CA -0.746 55.660 56.400 0.009 0.000 0.767 143 E CB 2.094 31.787 29.700 -0.011 0.000 1.248 143 E HN -0.089 nan 8.360 nan 0.000 0.440 144 L N 0.252 121.505 121.223 0.051 0.000 2.359 144 L HA 0.422 4.762 4.340 -0.000 0.000 0.256 144 L C 0.231 177.117 176.870 0.027 0.000 1.026 144 L CA -1.162 53.715 54.840 0.061 0.000 0.828 144 L CB 2.372 44.481 42.059 0.084 0.000 1.406 144 L HN 0.725 nan 8.230 nan 0.000 0.413 145 T N -2.534 112.034 114.554 0.023 0.000 2.855 145 T HA 0.047 4.397 4.350 -0.000 0.000 0.314 145 T C 1.069 175.764 174.700 -0.008 0.000 1.077 145 T CA -0.292 61.811 62.100 0.005 0.000 1.095 145 T CB 0.996 69.869 68.868 0.007 0.000 0.987 145 T HN 0.559 nan 8.240 nan 0.000 0.546 146 S N 0.345 116.034 115.700 -0.018 0.000 2.383 146 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 146 S C 1.883 176.481 174.600 -0.004 0.000 1.030 146 S CA 1.442 59.625 58.200 -0.028 0.000 1.002 146 S CB -0.508 62.674 63.200 -0.029 0.000 0.829 146 S HN 0.911 nan 8.310 nan 0.000 0.467 147 E N 0.944 121.144 120.200 0.000 0.000 2.058 147 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 147 E C 1.951 178.558 176.600 0.011 0.000 0.997 147 E CA 1.064 57.468 56.400 0.006 0.000 0.801 147 E CB -0.165 29.534 29.700 -0.001 0.000 0.746 147 E HN 0.438 nan 8.360 nan 0.000 0.450 148 L N 0.424 121.638 121.223 -0.016 0.000 2.093 148 L HA -0.173 4.166 4.340 -0.000 0.000 0.208 148 L C 2.587 179.514 176.870 0.095 0.000 1.085 148 L CA 1.222 56.040 54.840 -0.036 0.000 0.755 148 L CB -0.259 41.721 42.059 -0.133 0.000 0.904 148 L HN 0.067 nan 8.230 nan 0.000 0.435 149 K N -0.445 120.028 120.400 0.122 0.000 2.057 149 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 149 K C 2.052 178.843 176.600 0.320 0.000 1.050 149 K CA 0.897 57.346 56.287 0.270 0.000 0.935 149 K CB -0.025 32.519 32.500 0.072 0.000 0.715 149 K HN 0.209 nan 8.250 nan 0.000 0.439 150 E N 0.896 121.193 120.200 0.162 0.000 2.106 150 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 150 E C 1.730 178.422 176.600 0.154 0.000 0.984 150 E CA 0.672 57.157 56.400 0.141 0.000 0.806 150 E CB -0.338 29.404 29.700 0.071 0.000 0.750 150 E HN 0.351 nan 8.360 nan 0.000 0.458 151 N N 0.204 118.991 118.700 0.145 0.000 2.104 151 N HA -0.179 4.561 4.740 -0.000 0.000 0.190 151 N C 1.918 177.567 175.510 0.231 0.000 1.024 151 N CA 0.891 54.025 53.050 0.141 0.000 0.853 151 N CB -0.172 38.365 38.487 0.083 0.000 1.008 151 N HN 0.117 nan 8.380 nan 0.000 0.424 152 F N 1.537 121.574 119.950 0.144 0.000 2.146 152 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 152 F C 2.206 178.132 175.800 0.210 0.000 1.096 152 F CA 0.963 59.080 58.000 0.196 0.000 1.275 152 F CB -0.143 38.966 39.000 0.182 0.000 1.008 152 F HN -0.024 nan 8.300 nan 0.000 0.480 153 I N 0.389 121.001 120.570 0.070 0.000 2.179 153 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 153 I C 2.634 178.722 176.117 -0.048 0.000 1.088 153 I CA 1.622 62.893 61.300 -0.047 0.000 1.357 153 I CB -0.541 37.547 38.000 0.146 0.000 1.051 153 I HN 0.127 nan 8.210 nan 0.000 0.409 154 R N 0.564 121.091 120.500 0.046 0.000 2.081 154 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 154 R C 2.388 178.731 176.300 0.072 0.000 1.131 154 R CA 1.720 57.854 56.100 0.055 0.000 0.960 154 R CB -0.378 29.971 30.300 0.082 0.000 0.856 154 R HN 0.245 nan 8.270 nan 0.000 0.436 155 F N 0.902 120.818 119.950 -0.057 0.000 2.146 155 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 155 F C 2.109 177.856 175.800 -0.089 0.000 1.096 155 F CA 1.642 59.610 58.000 -0.053 0.000 1.275 155 F CB -0.467 38.530 39.000 -0.006 0.000 1.008 155 F HN -0.041 nan 8.300 nan 0.000 0.480 156 S N 0.416 115.927 115.700 -0.315 0.000 2.368 156 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 156 S C 1.946 176.399 174.600 -0.245 0.000 1.030 156 S CA 1.494 59.460 58.200 -0.389 0.000 0.999 156 S CB -0.326 62.573 63.200 -0.502 0.000 0.844 156 S HN 0.386 nan 8.310 nan 0.000 0.459 157 K N 1.384 121.683 120.400 -0.169 0.000 2.097 157 K HA -0.060 4.259 4.320 -0.000 0.000 0.206 157 K C 2.500 179.036 176.600 -0.106 0.000 1.049 157 K CA 1.427 57.654 56.287 -0.100 0.000 0.933 157 K CB -0.275 32.193 32.500 -0.053 0.000 0.717 157 K HN 0.480 nan 8.250 nan 0.000 0.442 158 S N 0.999 116.618 115.700 -0.134 0.000 2.442 158 S HA -0.070 4.400 4.470 -0.000 0.000 0.236 158 S C 1.661 176.145 174.600 -0.193 0.000 1.007 158 S CA 0.779 58.901 58.200 -0.129 0.000 0.965 158 S CB -0.302 62.852 63.200 -0.078 0.000 0.773 158 S HN 0.226 nan 8.310 nan 0.000 0.504 159 L N 0.799 121.861 121.223 -0.269 0.000 2.611 159 L HA 0.367 4.707 4.340 -0.000 0.000 0.229 159 L C 1.708 178.511 176.870 -0.110 0.000 1.137 159 L CA 0.301 54.994 54.840 -0.246 0.000 0.901 159 L CB -0.565 41.322 42.059 -0.286 0.000 1.098 159 L HN 0.601 nan 8.230 nan 0.000 0.456 160 G N 0.525 109.278 108.800 -0.078 0.000 2.141 160 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 160 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 160 G C 0.041 174.935 174.900 -0.011 0.000 0.984 160 G CA -0.424 44.653 45.100 -0.037 0.000 0.660 160 G HN 0.206 nan 8.290 nan 0.000 0.525 161 L N 2.187 123.402 121.223 -0.013 0.000 2.292 161 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 161 L C -1.403 175.452 176.870 -0.025 0.000 1.065 161 L CA -2.134 52.680 54.840 -0.044 0.000 0.806 161 L CB 1.267 43.294 42.059 -0.053 0.000 1.175 161 L HN -0.015 nan 8.230 nan 0.000 0.431 162 P HA 0.166 nan 4.420 nan 0.000 0.278 162 P C 0.110 177.455 177.300 0.074 0.000 1.266 162 P CA -0.526 62.605 63.100 0.052 0.000 0.807 162 P CB 0.959 32.709 31.700 0.082 0.000 1.094 163 E N 0.593 120.827 120.200 0.055 0.000 2.097 163 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 163 E C 1.535 178.168 176.600 0.054 0.000 1.000 163 E CA 1.626 58.059 56.400 0.056 0.000 0.804 163 E CB -0.345 29.389 29.700 0.056 0.000 0.740 163 E HN 0.548 nan 8.360 nan 0.000 0.454 164 N N 0.355 119.082 118.700 0.046 0.000 2.550 164 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 164 N C 0.721 176.153 175.510 -0.129 0.000 1.110 164 N CA 0.970 54.005 53.050 -0.025 0.000 0.912 164 N CB -0.143 38.317 38.487 -0.045 0.000 0.968 164 N HN 0.339 nan 8.380 nan 0.000 0.448 165 H N -0.129 118.921 119.070 -0.033 0.000 2.505 165 H HA 0.367 4.923 4.556 -0.000 0.000 0.289 165 H C -0.180 175.098 175.328 -0.083 0.000 1.052 165 H CA -0.138 55.873 56.048 -0.063 0.000 1.156 165 H CB 0.791 30.504 29.762 -0.082 0.000 1.507 165 H HN 0.187 nan 8.280 nan 0.000 0.548 166 I N 1.998 122.570 120.570 0.003 0.000 2.439 166 I HA 0.179 4.349 4.170 -0.000 0.000 0.283 166 I C -0.192 175.879 176.117 -0.075 0.000 1.023 166 I CA -0.956 60.306 61.300 -0.063 0.000 1.100 166 I CB 2.080 40.031 38.000 -0.081 0.000 1.238 166 I HN -0.192 nan 8.210 nan 0.000 0.445 167 V N 2.556 122.383 119.914 -0.145 0.000 2.864 167 V HA 0.637 4.757 4.120 -0.000 0.000 0.314 167 V C -1.202 174.697 176.094 -0.325 0.000 1.073 167 V CA -0.681 61.557 62.300 -0.103 0.000 0.956 167 V CB 2.197 34.014 31.823 -0.010 0.000 1.023 167 V HN 0.466 nan 8.190 nan 0.000 0.435 168 F N 2.610 122.624 119.950 0.107 0.000 2.434 168 F HA 0.617 5.144 4.527 -0.000 0.000 0.367 168 F C -2.229 173.608 175.800 0.062 0.000 1.093 168 F CA -2.084 55.967 58.000 0.085 0.000 1.085 168 F CB 1.312 40.359 39.000 0.079 0.000 1.322 168 F HN 0.365 nan 8.300 nan 0.000 0.452 169 P HA -0.033 nan 4.420 nan 0.000 0.263 169 P C -0.343 177.032 177.300 0.125 0.000 1.175 169 P CA 0.013 63.193 63.100 0.133 0.000 0.761 169 P CB 0.551 32.322 31.700 0.119 0.000 0.794 170 V N 6.634 126.612 119.914 0.106 0.000 2.508 170 V HA 0.113 4.233 4.120 -0.000 0.000 0.281 170 V C -1.840 174.289 176.094 0.059 0.000 1.041 170 V CA -1.419 60.928 62.300 0.078 0.000 1.016 170 V CB 0.237 32.101 31.823 0.069 0.000 0.984 170 V HN 0.556 nan 8.190 nan 0.000 0.478 171 P HA 0.192 nan 4.420 nan 0.000 0.265 171 P C -0.327 176.968 177.300 -0.008 0.000 1.193 171 P CA 0.411 63.500 63.100 -0.019 0.000 0.765 171 P CB 0.329 31.993 31.700 -0.059 0.000 0.823 172 I N -0.925 119.638 120.570 -0.012 0.000 3.145 172 I HA 0.526 4.695 4.170 -0.000 0.000 0.313 172 I C -0.169 175.916 176.117 -0.052 0.000 1.122 172 I CA -0.838 60.452 61.300 -0.016 0.000 0.987 172 I CB 2.462 40.479 38.000 0.029 0.000 1.236 172 I HN -0.017 nan 8.210 nan 0.000 0.453 173 D N 0.529 120.879 120.400 -0.083 0.000 2.423 173 D HA 0.078 4.717 4.640 -0.000 0.000 0.212 173 D C 0.068 176.292 176.300 -0.127 0.000 1.060 173 D CA 0.634 54.581 54.000 -0.089 0.000 0.872 173 D CB 0.327 41.076 40.800 -0.084 0.000 1.012 173 D HN 0.545 nan 8.370 nan 0.000 0.503 174 Q N -0.325 119.324 119.800 -0.251 0.000 2.332 174 Q HA 0.203 4.543 4.340 -0.000 0.000 0.263 174 Q C 0.958 176.826 176.000 -0.219 0.000 0.979 174 Q CA 0.048 55.613 55.803 -0.397 0.000 0.885 174 Q CB 1.012 29.109 28.738 -1.069 0.000 1.218 174 Q HN 0.141 nan 8.270 nan 0.000 0.405 175 c N 0.116 118.641 118.600 -0.125 0.000 5.885 175 c HA -0.299 4.271 4.570 -0.000 0.000 0.328 175 c C 1.694 175.805 174.090 0.035 0.000 2.429 175 c CA 1.053 57.369 56.329 -0.022 0.000 2.193 175 c CB -2.351 40.145 42.510 -0.023 0.000 3.232 175 c HN 1.010 nan 8.230 nan 0.000 0.264 176 I N -0.480 120.126 120.570 0.060 0.000 3.578 176 I HA 0.220 4.390 4.170 -0.000 0.000 0.295 176 I C 0.492 176.713 176.117 0.175 0.000 1.280 176 I CA 0.921 62.303 61.300 0.136 0.000 1.347 176 I CB -0.285 37.853 38.000 0.231 0.000 1.051 176 I HN 0.353 nan 8.210 nan 0.000 0.460 177 D N 0.000 120.473 120.400 0.122 0.000 6.856 177 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 177 D CA 0.000 54.070 54.000 0.116 0.000 0.868 177 D CB 0.000 40.845 40.800 0.076 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683