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 3nef_1_B DATA FIRST_RESID 9 DATA SEQUENCE SDLTQDEFTQ LSQSIAEFHT YQLGNGRCSS LLAQRIHAPP ETVWSVVRRF DATA SEQUENCE DRPQIYKHFI KSCNVSEDFE MRVGCTRDVN VISGLPANTS RERLDLLDDD DATA SEQUENCE RRVTGFSITG GEHRLRNYKS VTTVHRFEKX XXXXXIWTVV LESYVVDVPE DATA SEQUENCE GNSEEDTRLF ADTVIRLNLQ KLASITEAMN RNN 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.533 174.600 -0.111 0.000 1.055 9 S CA 0.000 58.136 58.200 -0.106 0.000 1.107 9 S CB 0.000 63.127 63.200 -0.122 0.000 0.593 10 D N 0.972 121.305 120.400 -0.112 0.000 2.130 10 D HA 0.113 4.753 4.640 0.001 0.000 0.134 10 D C -0.532 175.710 176.300 -0.096 0.000 1.051 10 D CA -0.547 53.380 54.000 -0.120 0.000 1.052 10 D CB -0.495 40.258 40.800 -0.078 0.000 3.248 10 D HN 0.312 nan 8.370 nan 0.000 0.561 11 L N 1.915 123.031 121.223 -0.178 0.000 2.511 11 L HA 0.714 5.055 4.340 0.001 0.000 0.184 11 L C 0.197 176.830 176.870 -0.395 0.000 1.382 11 L CA 0.980 55.593 54.840 -0.380 0.000 3.034 11 L CB -0.044 41.586 42.059 -0.716 0.000 2.913 11 L HN 0.776 nan 8.230 nan 0.000 1.071 12 T N -1.642 112.542 114.554 -0.617 0.000 3.003 12 T HA 0.138 4.489 4.350 0.001 0.000 0.354 12 T C 0.051 174.613 174.700 -0.229 0.000 1.651 12 T CA -0.585 61.324 62.100 -0.318 0.000 1.103 12 T CB 1.381 70.115 68.868 -0.223 0.000 1.450 12 T HN 0.276 nan 8.240 nan 0.000 0.484 13 Q N 1.095 120.922 119.800 0.046 0.000 2.084 13 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 13 Q C 1.274 177.376 176.000 0.170 0.000 0.978 13 Q CA 1.971 57.896 55.803 0.203 0.000 0.844 13 Q CB -0.163 28.672 28.738 0.160 0.000 0.898 13 Q HN 0.630 nan 8.270 nan 0.000 0.426 14 D N 0.611 121.084 120.400 0.121 0.000 2.097 14 D HA -0.146 4.495 4.640 0.001 0.000 0.195 14 D C 1.850 178.286 176.300 0.228 0.000 0.989 14 D CA 1.176 55.282 54.000 0.177 0.000 0.827 14 D CB -0.126 40.800 40.800 0.209 0.000 0.966 14 D HN 0.364 nan 8.370 nan 0.000 0.456 15 E N -0.405 119.818 120.200 0.037 0.000 2.058 15 E HA -0.171 4.180 4.350 0.001 0.000 0.194 15 E C 1.939 178.590 176.600 0.086 0.000 0.997 15 E CA 0.662 57.000 56.400 -0.103 0.000 0.801 15 E CB -0.220 29.172 29.700 -0.512 0.000 0.746 15 E HN 0.225 nan 8.360 nan 0.000 0.450 16 F N 1.108 121.094 119.950 0.061 0.000 2.202 16 F HA -0.194 4.333 4.527 0.001 0.000 0.301 16 F C 2.515 178.356 175.800 0.069 0.000 1.082 16 F CA 1.332 59.362 58.000 0.050 0.000 1.313 16 F CB -0.823 38.196 39.000 0.031 0.000 1.024 16 F HN -0.006 nan 8.300 nan 0.000 0.495 17 T N -1.230 113.489 114.554 0.275 0.000 2.809 17 T HA -0.146 4.204 4.350 0.001 0.000 0.260 17 T C 1.936 176.725 174.700 0.149 0.000 1.039 17 T CA 1.028 63.237 62.100 0.182 0.000 1.141 17 T CB -0.300 68.657 68.868 0.149 0.000 0.869 17 T HN 0.254 nan 8.240 nan 0.000 0.437 18 Q N 0.491 120.398 119.800 0.178 0.000 2.124 18 Q HA 0.032 4.373 4.340 0.001 0.000 0.202 18 Q C 2.228 178.275 176.000 0.077 0.000 0.977 18 Q CA 1.046 56.903 55.803 0.091 0.000 0.850 18 Q CB -0.313 28.417 28.738 -0.012 0.000 0.901 18 Q HN 0.484 nan 8.270 nan 0.000 0.429 19 L N -0.383 120.905 121.223 0.109 0.000 2.418 19 L HA -0.019 4.321 4.340 0.001 0.000 0.218 19 L C 2.394 179.311 176.870 0.078 0.000 1.125 19 L CA 0.074 54.916 54.840 0.003 0.000 0.835 19 L CB -0.272 41.764 42.059 -0.039 0.000 0.953 19 L HN 0.137 nan 8.230 nan 0.000 0.454 20 S N -0.148 115.616 115.700 0.106 0.000 2.359 20 S HA -0.214 4.256 4.470 0.001 0.000 0.224 20 S C 2.063 176.708 174.600 0.077 0.000 1.035 20 S CA 1.433 59.689 58.200 0.093 0.000 1.018 20 S CB 0.004 63.251 63.200 0.077 0.000 0.876 20 S HN 0.419 nan 8.310 nan 0.000 0.448 21 Q N 0.555 120.397 119.800 0.070 0.000 2.079 21 Q HA -0.014 4.326 4.340 0.001 0.000 0.200 21 Q C 2.525 178.574 176.000 0.082 0.000 0.974 21 Q CA 1.358 57.191 55.803 0.051 0.000 0.840 21 Q CB -0.628 28.133 28.738 0.038 0.000 0.898 21 Q HN 0.535 nan 8.270 nan 0.000 0.430 22 S N 1.033 116.842 115.700 0.181 0.000 2.356 22 S HA -0.087 4.383 4.470 0.001 0.000 0.223 22 S C 2.079 176.866 174.600 0.312 0.000 1.032 22 S CA 0.826 59.232 58.200 0.343 0.000 1.005 22 S CB -0.250 63.277 63.200 0.544 0.000 0.867 22 S HN 0.310 nan 8.310 nan 0.000 0.449 23 I N 1.938 122.683 120.570 0.292 0.000 2.194 23 I HA -0.283 3.888 4.170 0.001 0.000 0.246 23 I C 2.744 178.916 176.117 0.092 0.000 1.093 23 I CA 1.186 62.655 61.300 0.281 0.000 1.355 23 I CB -0.614 37.497 38.000 0.185 0.000 1.046 23 I HN 0.276 nan 8.210 nan 0.000 0.413 24 A N 0.273 123.105 122.820 0.020 0.000 1.883 24 A HA -0.292 4.028 4.320 0.001 0.000 0.217 24 A C 2.346 179.824 177.584 -0.177 0.000 1.186 24 A CA 2.230 54.226 52.037 -0.069 0.000 0.624 24 A CB -0.647 18.317 19.000 -0.061 0.000 0.822 24 A HN 0.533 nan 8.150 nan 0.000 0.444 25 E N -2.179 117.869 120.200 -0.254 0.000 2.112 25 E HA -0.062 4.289 4.350 0.001 0.000 0.190 25 E C 1.182 177.368 176.600 -0.691 0.000 0.979 25 E CA 0.967 57.039 56.400 -0.547 0.000 0.814 25 E CB -0.024 29.178 29.700 -0.829 0.000 0.762 25 E HN 0.604 nan 8.360 nan 0.000 0.460 26 F N -1.530 118.248 119.950 -0.286 0.000 2.712 26 F HA 0.198 4.725 4.527 0.001 0.000 0.297 26 F C 1.279 176.716 175.800 -0.605 0.000 1.114 26 F CA 0.135 57.845 58.000 -0.483 0.000 1.305 26 F CB 0.702 39.304 39.000 -0.663 0.000 1.086 26 F HN 0.051 nan 8.300 nan 0.000 0.599 27 H N -1.068 117.992 119.070 -0.017 0.000 2.649 27 H HA 0.372 4.929 4.556 0.001 0.000 0.258 27 H C -0.322 174.847 175.328 -0.265 0.000 1.165 27 H CA 0.119 56.147 56.048 -0.032 0.000 1.006 27 H CB 0.275 30.119 29.762 0.136 0.000 1.743 27 H HN -0.092 nan 8.280 nan 0.000 0.609 28 T N 1.002 115.242 114.554 -0.524 0.000 2.829 28 T HA 0.539 4.890 4.350 0.001 0.000 0.280 28 T C -0.803 173.474 174.700 -0.704 0.000 0.999 28 T CA -0.405 61.460 62.100 -0.393 0.000 0.983 28 T CB 1.574 70.324 68.868 -0.197 0.000 0.968 28 T HN 0.051 nan 8.240 nan 0.000 0.446 29 Y N 0.496 120.781 120.300 -0.024 0.000 2.553 29 Y HA 0.450 5.000 4.550 0.001 0.000 0.347 29 Y C 0.233 176.115 175.900 -0.031 0.000 1.019 29 Y CA -1.297 56.782 58.100 -0.036 0.000 1.032 29 Y CB 1.743 40.169 38.460 -0.057 0.000 1.284 29 Y HN 0.526 nan 8.280 nan 0.000 0.466 30 Q N 2.049 121.925 119.800 0.127 0.000 2.364 30 Q HA 0.158 4.498 4.340 0.001 0.000 0.267 30 Q C 0.143 176.185 176.000 0.070 0.000 0.999 30 Q CA 0.015 55.859 55.803 0.068 0.000 0.886 30 Q CB 0.684 29.450 28.738 0.047 0.000 1.243 30 Q HN 0.916 nan 8.270 nan 0.000 0.415 31 L N 3.030 124.280 121.223 0.044 0.000 2.162 31 L HA 0.066 4.407 4.340 0.001 0.000 0.205 31 L C 1.261 178.144 176.870 0.022 0.000 1.086 31 L CA 1.210 56.069 54.840 0.032 0.000 0.778 31 L CB -0.436 41.638 42.059 0.024 0.000 0.928 31 L HN 0.881 nan 8.230 nan 0.000 0.446 32 G N -1.496 107.317 108.800 0.021 0.000 3.329 32 G HA2 0.034 3.994 3.960 0.001 0.000 0.180 32 G HA3 0.034 3.994 3.960 0.001 0.000 0.180 32 G C 0.252 175.163 174.900 0.019 0.000 1.640 32 G CA -0.038 45.073 45.100 0.018 0.000 1.018 32 G HN 0.387 nan 8.290 nan 0.000 0.581 33 N N 0.010 118.720 118.700 0.018 0.000 2.725 33 N HA -0.219 4.521 4.740 0.001 0.000 0.249 33 N C 1.185 176.708 175.510 0.021 0.000 1.103 33 N CA 1.621 54.683 53.050 0.019 0.000 0.707 33 N CB -1.328 37.172 38.487 0.020 0.000 1.043 33 N HN 1.808 nan 8.380 nan 0.000 0.553 34 G N -0.689 108.124 108.800 0.021 0.000 2.143 34 G HA2 -0.343 3.617 3.960 0.001 0.000 0.248 34 G HA3 -0.343 3.617 3.960 0.001 0.000 0.248 34 G C 0.132 175.049 174.900 0.029 0.000 0.991 34 G CA 0.849 45.964 45.100 0.024 0.000 0.689 34 G HN 0.586 nan 8.290 nan 0.000 0.522 35 R N -1.096 119.420 120.500 0.025 0.000 2.912 35 R HA 0.813 5.154 4.340 0.001 0.000 0.262 35 R C 0.038 176.348 176.300 0.016 0.000 1.057 35 R CA -0.111 56.003 56.100 0.023 0.000 0.981 35 R CB 1.952 32.258 30.300 0.011 0.000 1.201 35 R HN 0.818 nan 8.270 nan 0.000 0.484 36 C N -0.839 118.466 119.300 0.009 0.000 3.173 36 C HA 0.873 5.334 4.460 0.001 0.000 0.310 36 C C -0.683 174.228 174.990 -0.131 0.000 1.306 36 C CA -0.647 58.363 59.018 -0.014 0.000 1.426 36 C CB 1.495 29.268 27.740 0.054 0.000 1.800 36 C HN 0.947 nan 8.230 nan 0.000 0.470 37 S N 1.353 116.893 115.700 -0.268 0.000 2.638 37 S HA 0.922 5.392 4.470 0.001 0.000 0.274 37 S C -0.867 173.363 174.600 -0.618 0.000 1.157 37 S CA -0.381 57.413 58.200 -0.677 0.000 0.826 37 S CB 1.593 64.370 63.200 -0.705 0.000 1.139 37 S HN 1.994 nan 8.310 nan 0.000 0.474 38 S N -0.417 114.763 115.700 -0.865 0.000 2.567 38 S HA 0.660 5.130 4.470 0.001 0.000 0.270 38 S C -2.431 172.035 174.600 -0.222 0.000 1.152 38 S CA -0.669 57.292 58.200 -0.399 0.000 0.835 38 S CB 1.377 64.448 63.200 -0.215 0.000 1.115 38 S HN 1.277 nan 8.310 nan 0.000 0.459 39 L N 3.606 124.808 121.223 -0.035 0.000 2.381 39 L HA 0.823 5.164 4.340 0.001 0.000 0.274 39 L C -2.023 174.867 176.870 0.034 0.000 0.988 39 L CA -0.257 54.591 54.840 0.013 0.000 0.824 39 L CB 1.196 43.273 42.059 0.029 0.000 1.263 39 L HN 0.629 nan 8.230 nan 0.000 0.410 40 L N 4.947 126.197 121.223 0.045 0.000 2.362 40 L HA 0.952 5.292 4.340 0.001 0.000 0.271 40 L C -0.259 176.631 176.870 0.034 0.000 1.002 40 L CA -0.302 54.575 54.840 0.063 0.000 0.818 40 L CB 1.992 44.118 42.059 0.112 0.000 1.298 40 L HN 0.777 nan 8.230 nan 0.000 0.420 41 A N 2.187 125.027 122.820 0.033 0.000 2.365 41 A HA 0.856 5.176 4.320 0.001 0.000 0.318 41 A C -1.085 176.517 177.584 0.030 0.000 1.091 41 A CA -0.505 51.544 52.037 0.021 0.000 0.763 41 A CB 1.697 20.694 19.000 -0.005 0.000 1.248 41 A HN 0.593 nan 8.150 nan 0.000 0.442 42 Q N 1.194 121.017 119.800 0.039 0.000 2.274 42 Q HA 0.450 4.790 4.340 0.001 0.000 0.268 42 Q C -0.706 175.304 176.000 0.017 0.000 1.015 42 Q CA -0.322 55.499 55.803 0.031 0.000 0.775 42 Q CB 1.309 30.079 28.738 0.052 0.000 1.256 42 Q HN 0.771 nan 8.270 nan 0.000 0.442 43 R N 3.814 124.297 120.500 -0.028 0.000 2.441 43 R HA 0.555 4.896 4.340 0.001 0.000 0.284 43 R C -0.801 175.428 176.300 -0.119 0.000 1.070 43 R CA -0.095 55.961 56.100 -0.073 0.000 1.047 43 R CB 0.559 30.752 30.300 -0.177 0.000 1.016 43 R HN 0.760 nan 8.270 nan 0.000 0.477 44 I N 4.020 124.524 120.570 -0.110 0.000 2.512 44 I HA 0.171 4.342 4.170 0.001 0.000 0.287 44 I C -0.450 175.605 176.117 -0.103 0.000 1.069 44 I CA -0.776 60.474 61.300 -0.084 0.000 1.056 44 I CB 1.910 39.921 38.000 0.018 0.000 1.229 44 I HN 0.602 nan 8.210 nan 0.000 0.429 45 H N 6.156 125.297 119.070 0.119 0.000 2.855 45 H HA 0.634 5.191 4.556 0.001 0.000 0.238 45 H C -0.183 175.216 175.328 0.117 0.000 1.847 45 H CA -0.079 56.051 56.048 0.137 0.000 1.368 45 H CB 0.230 30.033 29.762 0.068 0.000 1.758 45 H HN 0.692 nan 8.280 nan 0.000 0.546 46 A N 2.802 125.736 122.820 0.189 0.000 2.599 46 A HA 0.535 4.856 4.320 0.001 0.000 0.290 46 A C -2.938 174.716 177.584 0.118 0.000 1.101 46 A CA -1.686 50.432 52.037 0.134 0.000 0.674 46 A CB 1.356 20.412 19.000 0.093 0.000 1.277 46 A HN 0.089 nan 8.150 nan 0.000 0.419 47 P HA 0.243 nan 4.420 nan 0.000 0.271 47 P C -1.959 175.374 177.300 0.056 0.000 1.216 47 P CA -1.145 61.993 63.100 0.064 0.000 0.776 47 P CB 0.467 32.198 31.700 0.051 0.000 0.881 48 P HA -0.193 nan 4.420 nan 0.000 0.220 48 P C 1.136 178.483 177.300 0.079 0.000 1.148 48 P CA 1.548 64.668 63.100 0.034 0.000 0.803 48 P CB -0.031 31.646 31.700 -0.038 0.000 0.782 49 E N 0.011 120.251 120.200 0.066 0.000 2.077 49 E HA -0.134 4.216 4.350 0.001 0.000 0.193 49 E C 1.727 178.401 176.600 0.123 0.000 0.989 49 E CA 1.501 57.969 56.400 0.113 0.000 0.800 49 E CB -1.958 27.784 29.700 0.070 0.000 0.746 49 E HN 0.178 nan 8.360 nan 0.000 0.452 50 T N 1.904 116.505 114.554 0.078 0.000 2.684 50 T HA -0.095 4.255 4.350 0.001 0.000 0.267 50 T C 2.242 176.971 174.700 0.048 0.000 1.036 50 T CA 1.696 63.829 62.100 0.055 0.000 1.148 50 T CB -0.351 68.545 68.868 0.046 0.000 0.863 50 T HN 0.014 nan 8.240 nan 0.000 0.436 51 V N 0.739 120.693 119.914 0.065 0.000 2.261 51 V HA -0.152 3.968 4.120 0.001 0.000 0.246 51 V C 2.061 178.194 176.094 0.065 0.000 1.047 51 V CA 1.518 63.843 62.300 0.042 0.000 1.015 51 V CB -0.718 31.141 31.823 0.059 0.000 0.642 51 V HN 0.692 nan 8.190 nan 0.000 0.446 52 W N 1.539 122.804 121.300 -0.059 0.000 2.350 52 W HA -0.233 4.428 4.660 0.001 0.000 0.289 52 W C 2.586 179.085 176.519 -0.033 0.000 1.215 52 W CA 1.846 59.158 57.345 -0.054 0.000 1.236 52 W CB -0.148 29.279 29.460 -0.056 0.000 1.130 52 W HN 0.524 nan 8.180 nan 0.000 0.541 53 S N 0.040 115.695 115.700 -0.075 0.000 2.442 53 S HA -0.162 4.309 4.470 0.001 0.000 0.236 53 S C 1.567 176.048 174.600 -0.198 0.000 1.007 53 S CA 1.407 59.506 58.200 -0.167 0.000 0.965 53 S CB -0.622 62.556 63.200 -0.037 0.000 0.773 53 S HN 0.091 nan 8.310 nan 0.000 0.504 54 V N 0.873 120.684 119.914 -0.171 0.000 2.685 54 V HA 0.054 4.174 4.120 0.001 0.000 0.244 54 V C 2.519 178.493 176.094 -0.199 0.000 1.054 54 V CA 0.889 63.099 62.300 -0.151 0.000 1.076 54 V CB -0.313 31.425 31.823 -0.141 0.000 0.725 54 V HN 0.422 nan 8.190 nan 0.000 0.467 55 V N 1.753 121.492 119.914 -0.291 0.000 2.515 55 V HA -0.188 3.932 4.120 0.001 0.000 0.250 55 V C 2.548 178.436 176.094 -0.344 0.000 1.058 55 V CA 2.183 64.328 62.300 -0.258 0.000 1.064 55 V CB -0.833 30.917 31.823 -0.121 0.000 0.675 55 V HN 0.691 nan 8.190 nan 0.000 0.461 56 R N 0.019 120.069 120.500 -0.749 0.000 2.307 56 R HA 0.004 4.344 4.340 0.001 0.000 0.199 56 R C 1.147 177.279 176.300 -0.280 0.000 1.000 56 R CA 0.249 55.855 56.100 -0.823 0.000 1.023 56 R CB -0.151 29.317 30.300 -1.386 0.000 0.908 56 R HN 0.161 nan 8.270 nan 0.000 0.473 57 R N 1.619 122.018 120.500 -0.167 0.000 3.710 57 R HA 0.005 4.346 4.340 0.001 0.000 0.201 57 R C 0.160 176.477 176.300 0.028 0.000 1.641 57 R CA -0.311 55.762 56.100 -0.044 0.000 1.390 57 R CB -0.657 29.608 30.300 -0.058 0.000 1.341 57 R HN 0.258 nan 8.270 nan 0.000 0.728 58 F N 2.107 122.031 119.950 -0.045 0.000 2.192 58 F HA -0.255 4.272 4.527 0.000 0.000 0.301 58 F C 1.696 177.418 175.800 -0.129 0.000 1.079 58 F CA 2.043 60.021 58.000 -0.036 0.000 1.303 58 F CB 0.299 39.353 39.000 0.090 0.000 1.024 58 F HN 0.387 nan 8.300 nan 0.000 0.494 59 D N -0.781 119.515 120.400 -0.173 0.000 2.347 59 D HA -0.100 4.540 4.640 0.001 0.000 0.215 59 D C 0.514 176.600 176.300 -0.357 0.000 0.976 59 D CA 0.502 54.223 54.000 -0.466 0.000 0.884 59 D CB -0.346 40.129 40.800 -0.541 0.000 0.915 59 D HN 0.237 nan 8.370 nan 0.000 0.526 60 R N 0.876 121.227 120.500 -0.248 0.000 2.738 60 R HA 0.208 4.548 4.340 0.001 0.000 0.280 60 R C -1.983 174.204 176.300 -0.187 0.000 1.456 60 R CA -1.202 54.778 56.100 -0.199 0.000 1.612 60 R CB 1.279 31.504 30.300 -0.125 0.000 1.286 60 R HN 0.120 nan 8.270 nan 0.000 0.660 61 P HA -0.141 nan 4.420 nan 0.000 0.220 61 P C 0.524 177.610 177.300 -0.356 0.000 1.148 61 P CA 1.083 63.985 63.100 -0.329 0.000 0.803 61 P CB 0.516 31.961 31.700 -0.425 0.000 0.782 62 Q N -0.158 119.482 119.800 -0.267 0.000 2.291 62 Q HA -0.068 4.272 4.340 0.001 0.000 0.206 62 Q C 2.214 178.100 176.000 -0.190 0.000 0.976 62 Q CA 0.901 56.563 55.803 -0.236 0.000 0.875 62 Q CB -1.177 27.455 28.738 -0.177 0.000 0.927 62 Q HN 0.298 nan 8.270 nan 0.000 0.450 63 I N -0.317 120.183 120.570 -0.118 0.000 2.236 63 I HA -0.307 3.863 4.170 0.001 0.000 0.249 63 I C 1.705 177.837 176.117 0.025 0.000 1.102 63 I CA 1.791 63.076 61.300 -0.025 0.000 1.365 63 I CB -0.148 37.878 38.000 0.043 0.000 1.051 63 I HN 0.429 nan 8.210 nan 0.000 0.420 64 Y N -1.485 118.723 120.300 -0.153 0.000 2.515 64 Y HA 0.429 4.980 4.550 0.001 0.000 0.267 64 Y C 0.433 176.186 175.900 -0.246 0.000 1.058 64 Y CA -0.930 57.065 58.100 -0.175 0.000 1.231 64 Y CB -0.171 38.231 38.460 -0.097 0.000 1.350 64 Y HN -0.256 nan 8.280 nan 0.000 0.554 65 K N 1.983 121.914 120.400 -0.781 0.000 2.174 65 K HA 0.271 4.591 4.320 0.001 0.000 0.275 65 K C -1.134 175.215 176.600 -0.418 0.000 1.015 65 K CA -0.542 55.377 56.287 -0.613 0.000 0.933 65 K CB 0.943 33.090 32.500 -0.587 0.000 1.025 65 K HN 0.326 nan 8.250 nan 0.000 0.463 66 H N 0.531 119.518 119.070 -0.137 0.000 2.488 66 H HA 0.190 4.746 4.556 0.001 0.000 0.347 66 H C -0.338 174.975 175.328 -0.026 0.000 1.174 66 H CA -0.043 55.900 56.048 -0.176 0.000 1.307 66 H CB 0.397 30.024 29.762 -0.225 0.000 1.517 66 H HN 0.559 nan 8.280 nan 0.000 0.554 67 F N -1.162 118.825 119.950 0.063 0.000 2.926 67 F HA -0.204 4.324 4.527 0.001 0.000 0.288 67 F C -0.519 175.255 175.800 -0.045 0.000 0.756 67 F CA 0.091 58.095 58.000 0.006 0.000 1.292 67 F CB -1.824 37.182 39.000 0.010 0.000 1.482 67 F HN 0.343 nan 8.300 nan 0.000 0.400 68 I N 0.714 121.293 120.570 0.015 0.000 2.328 68 I HA 0.135 4.305 4.170 0.001 0.000 0.287 68 I C 1.349 177.430 176.117 -0.060 0.000 1.012 68 I CA -0.450 60.822 61.300 -0.046 0.000 1.195 68 I CB 1.547 39.472 38.000 -0.124 0.000 1.350 68 I HN 0.110 nan 8.210 nan 0.000 0.464 69 K N 4.461 124.838 120.400 -0.039 0.000 1.973 69 K HA -0.063 4.258 4.320 0.001 0.000 0.210 69 K C 0.658 177.218 176.600 -0.068 0.000 1.045 69 K CA 1.276 57.536 56.287 -0.045 0.000 0.937 69 K CB 0.280 32.763 32.500 -0.028 0.000 0.721 69 K HN 0.736 nan 8.250 nan 0.000 0.438 70 S N -1.858 113.795 115.700 -0.078 0.000 2.638 70 S HA 0.426 4.897 4.470 0.001 0.000 0.274 70 S C -1.387 173.138 174.600 -0.126 0.000 1.157 70 S CA -1.070 57.072 58.200 -0.097 0.000 0.826 70 S CB 1.898 65.050 63.200 -0.080 0.000 1.139 70 S HN 0.296 nan 8.310 nan 0.000 0.474 71 C N 2.845 122.054 119.300 -0.152 0.000 2.571 71 C HA 0.724 5.184 4.460 0.001 0.000 0.343 71 C C -1.230 173.638 174.990 -0.204 0.000 1.082 71 C CA -0.469 58.430 59.018 -0.199 0.000 1.339 71 C CB -0.911 26.669 27.740 -0.265 0.000 1.893 71 C HN 1.036 nan 8.230 nan 0.000 0.445 72 N N 3.831 122.426 118.700 -0.175 0.000 2.417 72 N HA 0.779 5.520 4.740 0.001 0.000 0.300 72 N C -0.455 174.946 175.510 -0.182 0.000 1.102 72 N CA -0.655 52.298 53.050 -0.162 0.000 0.886 72 N CB 1.719 40.146 38.487 -0.100 0.000 1.203 72 N HN 0.572 nan 8.380 nan 0.000 0.496 73 V N -2.266 117.527 119.914 -0.203 0.000 3.155 73 V HA 0.667 4.787 4.120 0.001 0.000 0.313 73 V C 0.195 176.279 176.094 -0.016 0.000 1.162 73 V CA -1.107 61.087 62.300 -0.176 0.000 1.048 73 V CB 1.387 32.845 31.823 -0.607 0.000 1.092 73 V HN 0.723 nan 8.190 nan 0.000 0.447 74 S N 0.879 116.656 115.700 0.130 0.000 2.566 74 S HA 0.084 4.554 4.470 0.001 0.000 0.280 74 S C 1.138 175.819 174.600 0.134 0.000 1.343 74 S CA -0.088 58.194 58.200 0.137 0.000 1.036 74 S CB 0.480 63.784 63.200 0.173 0.000 0.866 74 S HN 0.905 nan 8.310 nan 0.000 0.526 75 E N 1.336 121.587 120.200 0.085 0.000 2.118 75 E HA -0.147 4.204 4.350 0.001 0.000 0.195 75 E C 0.549 177.209 176.600 0.099 0.000 0.992 75 E CA 1.142 57.587 56.400 0.075 0.000 0.804 75 E CB -0.162 29.565 29.700 0.046 0.000 0.741 75 E HN 0.532 nan 8.360 nan 0.000 0.458 76 D N -0.198 120.261 120.400 0.099 0.000 2.324 76 D HA -0.022 4.618 4.640 0.001 0.000 0.235 76 D C 0.144 176.504 176.300 0.099 0.000 1.095 76 D CA -0.140 53.907 54.000 0.078 0.000 0.871 76 D CB -0.744 40.085 40.800 0.047 0.000 0.906 76 D HN 0.037 nan 8.370 nan 0.000 0.522 77 F N 2.307 122.270 119.950 0.023 0.000 2.612 77 F HA -0.019 4.508 4.527 0.000 0.000 0.389 77 F C 0.571 176.391 175.800 0.033 0.000 1.055 77 F CA 0.151 58.172 58.000 0.036 0.000 1.232 77 F CB 0.425 39.450 39.000 0.042 0.000 1.044 77 F HN -0.185 nan 8.300 nan 0.000 0.560 78 E N 7.765 127.465 120.200 -0.833 0.000 2.241 78 E HA 0.171 4.522 4.350 0.001 0.000 0.263 78 E C -0.799 175.223 176.600 -0.964 0.000 0.882 78 E CA -0.932 55.062 56.400 -0.675 0.000 0.769 78 E CB 1.228 30.750 29.700 -0.297 0.000 1.185 78 E HN 0.708 nan 8.360 nan 0.000 0.415 79 M N 6.168 125.338 119.600 -0.717 0.000 2.760 79 M HA 0.049 4.529 4.480 0.001 0.000 0.314 79 M C -0.250 175.917 176.300 -0.221 0.000 1.582 79 M CA 0.840 55.926 55.300 -0.356 0.000 1.484 79 M CB -0.785 31.824 32.600 0.016 0.000 1.621 79 M HN 0.460 nan 8.290 nan 0.000 0.470 80 R N 1.725 122.078 120.500 -0.246 0.000 2.799 80 R HA 0.602 4.942 4.340 0.001 0.000 0.270 80 R C -1.180 175.033 176.300 -0.144 0.000 1.010 80 R CA -1.052 54.959 56.100 -0.149 0.000 0.916 80 R CB 0.981 31.206 30.300 -0.126 0.000 1.228 80 R HN 0.128 nan 8.270 nan 0.000 0.469 81 V N 1.587 121.445 119.914 -0.094 0.000 2.644 81 V HA 0.165 4.286 4.120 0.001 0.000 0.305 81 V C 1.479 177.531 176.094 -0.070 0.000 1.053 81 V CA 2.248 64.500 62.300 -0.079 0.000 1.186 81 V CB 0.486 32.290 31.823 -0.033 0.000 0.895 81 V HN 1.143 nan 8.190 nan 0.000 0.490 82 G N 2.866 111.627 108.800 -0.065 0.000 2.254 82 G HA2 -0.253 3.708 3.960 0.001 0.000 0.225 82 G HA3 -0.253 3.708 3.960 0.001 0.000 0.225 82 G C 0.530 175.427 174.900 -0.005 0.000 1.003 82 G CA 0.018 45.104 45.100 -0.023 0.000 0.622 82 G HN 1.345 nan 8.290 nan 0.000 0.507 83 C N 1.780 121.051 119.300 -0.047 0.000 2.745 83 C HA 0.784 5.245 4.460 0.001 0.000 0.387 83 C C 1.159 176.285 174.990 0.226 0.000 1.312 83 C CA 0.703 59.758 59.018 0.061 0.000 2.204 83 C CB 0.432 28.164 27.740 -0.012 0.000 2.686 83 C HN 1.448 nan 8.230 nan 0.000 0.705 84 T N -0.898 113.893 114.554 0.395 0.000 2.858 84 T HA 0.890 5.240 4.350 0.001 0.000 0.285 84 T C -0.807 174.159 174.700 0.444 0.000 1.052 84 T CA -0.910 61.446 62.100 0.426 0.000 1.009 84 T CB 1.515 70.527 68.868 0.239 0.000 1.241 84 T HN 1.247 nan 8.240 nan 0.000 0.542 85 R N -0.244 120.381 120.500 0.208 0.000 2.629 85 R HA 0.559 4.899 4.340 0.001 0.000 0.266 85 R C -2.134 174.123 176.300 -0.071 0.000 1.051 85 R CA -0.899 55.164 56.100 -0.061 0.000 0.895 85 R CB 1.309 31.349 30.300 -0.433 0.000 1.246 85 R HN 0.522 nan 8.270 nan 0.000 0.459 86 D N 2.744 123.085 120.400 -0.098 0.000 2.392 86 D HA 0.202 4.842 4.640 0.001 0.000 0.228 86 D C -0.505 175.722 176.300 -0.122 0.000 1.074 86 D CA -0.316 53.639 54.000 -0.076 0.000 0.838 86 D CB 2.354 43.128 40.800 -0.044 0.000 1.067 86 D HN 0.398 nan 8.370 nan 0.000 0.511 87 V N 1.697 121.535 119.914 -0.126 0.000 2.370 87 V HA 0.410 4.530 4.120 0.001 0.000 0.279 87 V C -0.401 175.640 176.094 -0.087 0.000 1.029 87 V CA -0.741 61.475 62.300 -0.140 0.000 0.870 87 V CB 0.957 32.665 31.823 -0.193 0.000 0.984 87 V HN 0.274 nan 8.190 nan 0.000 0.451 88 N N 4.644 123.297 118.700 -0.078 0.000 2.406 88 N HA 0.486 5.227 4.740 0.001 0.000 0.251 88 N C -0.640 174.849 175.510 -0.034 0.000 1.069 88 N CA -0.448 52.573 53.050 -0.048 0.000 0.947 88 N CB 1.642 40.102 38.487 -0.044 0.000 1.111 88 N HN 0.664 nan 8.380 nan 0.000 0.497 89 V N 3.402 123.306 119.914 -0.016 0.000 2.509 89 V HA 0.254 4.374 4.120 0.001 0.000 0.284 89 V C 0.553 176.674 176.094 0.045 0.000 1.047 89 V CA -0.750 61.558 62.300 0.014 0.000 0.952 89 V CB 1.102 32.927 31.823 0.005 0.000 0.988 89 V HN 0.598 nan 8.190 nan 0.000 0.469 90 I N 4.726 125.360 120.570 0.107 0.000 2.329 90 I HA 0.148 4.318 4.170 0.001 0.000 0.295 90 I C 1.001 177.217 176.117 0.165 0.000 1.109 90 I CA 0.413 61.803 61.300 0.149 0.000 1.297 90 I CB 0.670 38.799 38.000 0.215 0.000 1.433 90 I HN 0.850 nan 8.210 nan 0.000 0.509 91 S N 2.645 118.388 115.700 0.073 0.000 2.649 91 S HA 0.237 4.707 4.470 0.001 0.000 0.246 91 S C 1.416 176.019 174.600 0.006 0.000 1.057 91 S CA 0.217 58.425 58.200 0.013 0.000 1.051 91 S CB 1.028 64.217 63.200 -0.018 0.000 1.018 91 S HN 0.877 nan 8.310 nan 0.000 0.569 92 G N 1.694 110.510 108.800 0.026 0.000 2.189 92 G HA2 -0.237 3.723 3.960 0.001 0.000 0.267 92 G HA3 -0.237 3.723 3.960 0.001 0.000 0.267 92 G C -0.099 174.798 174.900 -0.006 0.000 0.975 92 G CA 0.730 45.838 45.100 0.013 0.000 0.644 92 G HN 0.594 nan 8.290 nan 0.000 0.537 93 L N -0.112 121.103 121.223 -0.013 0.000 2.322 93 L HA 0.413 4.753 4.340 0.001 0.000 0.281 93 L C -0.664 176.198 176.870 -0.013 0.000 1.014 93 L CA -2.364 52.464 54.840 -0.020 0.000 0.815 93 L CB 1.303 43.341 42.059 -0.035 0.000 1.247 93 L HN -0.141 nan 8.230 nan 0.000 0.421 94 P HA -0.284 nan 4.420 nan 0.000 0.236 94 P C 0.185 177.481 177.300 -0.007 0.000 0.865 94 P CA 1.302 64.397 63.100 -0.009 0.000 1.105 94 P CB 0.086 31.780 31.700 -0.010 0.000 0.694 95 A N -0.932 121.883 122.820 -0.008 0.000 2.275 95 A HA 0.510 4.831 4.320 0.001 0.000 0.282 95 A C 0.387 177.966 177.584 -0.008 0.000 1.275 95 A CA 0.242 52.275 52.037 -0.007 0.000 0.842 95 A CB -0.254 18.742 19.000 -0.007 0.000 1.280 95 A HN 0.533 nan 8.150 nan 0.000 0.508 96 N N -1.300 117.394 118.700 -0.009 0.000 4.410 96 N HA 0.024 4.764 4.740 0.001 0.000 0.154 96 N C -1.664 173.839 175.510 -0.011 0.000 1.371 96 N CA -0.122 52.923 53.050 -0.009 0.000 0.935 96 N CB -0.113 38.369 38.487 -0.010 0.000 1.726 96 N HN 0.448 nan 8.380 nan 0.000 0.817 97 T N 1.200 115.748 114.554 -0.009 0.000 2.781 97 T HA 0.249 4.600 4.350 0.001 0.000 0.305 97 T C 0.146 174.842 174.700 -0.006 0.000 1.001 97 T CA -0.119 61.973 62.100 -0.013 0.000 0.950 97 T CB 0.566 69.427 68.868 -0.011 0.000 0.955 97 T HN 0.304 nan 8.240 nan 0.000 0.471 98 S N 3.894 119.586 115.700 -0.013 0.000 2.405 98 S HA 0.243 4.713 4.470 0.001 0.000 0.291 98 S C 0.379 174.988 174.600 0.014 0.000 1.137 98 S CA -0.757 57.445 58.200 0.003 0.000 1.061 98 S CB -0.043 63.150 63.200 -0.012 0.000 1.001 98 S HN 0.578 nan 8.310 nan 0.000 0.507 99 R N 3.996 124.524 120.500 0.046 0.000 2.267 99 R HA 0.243 4.583 4.340 0.001 0.000 0.319 99 R C -0.413 175.966 176.300 0.132 0.000 1.067 99 R CA -0.002 56.140 56.100 0.070 0.000 0.936 99 R CB 0.388 30.733 30.300 0.074 0.000 1.006 99 R HN 0.677 nan 8.270 nan 0.000 0.452 100 E N 3.429 123.723 120.200 0.155 0.000 2.256 100 E HA 0.343 4.694 4.350 0.001 0.000 0.267 100 E C -0.967 175.895 176.600 0.437 0.000 0.892 100 E CA -1.033 55.547 56.400 0.299 0.000 0.775 100 E CB 2.704 32.519 29.700 0.192 0.000 1.207 100 E HN 0.352 nan 8.360 nan 0.000 0.420 101 R N 2.465 123.252 120.500 0.480 0.000 2.561 101 R HA 0.311 4.651 4.340 0.001 0.000 0.297 101 R C -1.324 175.111 176.300 0.226 0.000 0.969 101 R CA -0.940 55.364 56.100 0.339 0.000 0.879 101 R CB 1.140 31.565 30.300 0.208 0.000 1.178 101 R HN 0.416 nan 8.270 nan 0.000 0.445 102 L N 4.457 125.574 121.223 -0.176 0.000 2.418 102 L HA 0.155 4.495 4.340 0.001 0.000 0.274 102 L C 0.186 177.009 176.870 -0.079 0.000 1.135 102 L CA 0.760 55.382 54.840 -0.364 0.000 0.870 102 L CB 0.921 42.490 42.059 -0.816 0.000 1.154 102 L HN 0.724 nan 8.230 nan 0.000 0.462 103 D N 4.482 124.901 120.400 0.031 0.000 2.324 103 D HA 0.195 4.835 4.640 0.001 0.000 0.212 103 D C -0.130 176.196 176.300 0.044 0.000 0.984 103 D CA 0.915 54.946 54.000 0.050 0.000 0.885 103 D CB 0.382 41.232 40.800 0.083 0.000 0.996 103 D HN 0.361 nan 8.370 nan 0.000 0.505 104 L N 0.215 121.471 121.223 0.055 0.000 2.424 104 L HA 0.540 4.880 4.340 0.001 0.000 0.258 104 L C -0.968 175.946 176.870 0.073 0.000 0.995 104 L CA -0.652 54.230 54.840 0.069 0.000 0.821 104 L CB 3.275 45.392 42.059 0.098 0.000 1.383 104 L HN -0.233 nan 8.230 nan 0.000 0.410 105 L N 2.378 123.651 121.223 0.083 0.000 2.753 105 L HA 0.390 4.730 4.340 0.001 0.000 0.259 105 L C -2.187 174.759 176.870 0.126 0.000 0.958 105 L CA 0.009 54.931 54.840 0.137 0.000 0.955 105 L CB 1.734 43.843 42.059 0.082 0.000 1.317 105 L HN 0.720 nan 8.230 nan 0.000 0.436 106 D N 3.286 123.769 120.400 0.138 0.000 2.476 106 D HA 0.208 4.848 4.640 0.001 0.000 0.251 106 D C 0.067 176.346 176.300 -0.035 0.000 1.291 106 D CA -0.228 53.789 54.000 0.030 0.000 0.939 106 D CB 1.684 42.458 40.800 -0.043 0.000 1.221 106 D HN 0.445 nan 8.370 nan 0.000 0.567 107 D N 2.058 122.501 120.400 0.072 0.000 2.277 107 D HA -0.089 4.552 4.640 0.001 0.000 0.208 107 D C 0.868 177.052 176.300 -0.194 0.000 0.962 107 D CA 0.573 54.623 54.000 0.084 0.000 0.865 107 D CB 0.622 41.572 40.800 0.250 0.000 0.939 107 D HN 0.489 nan 8.370 nan 0.000 0.510 108 D N 0.667 120.971 120.400 -0.160 0.000 2.103 108 D HA -0.048 4.592 4.640 0.001 0.000 0.199 108 D C 1.988 178.112 176.300 -0.293 0.000 0.978 108 D CA 0.697 54.587 54.000 -0.184 0.000 0.829 108 D CB -0.106 40.628 40.800 -0.109 0.000 0.981 108 D HN 0.198 nan 8.370 nan 0.000 0.464 109 R N 0.140 120.454 120.500 -0.312 0.000 2.240 109 R HA 0.191 4.531 4.340 0.001 0.000 0.203 109 R C 0.080 176.011 176.300 -0.615 0.000 1.011 109 R CA -0.034 55.856 56.100 -0.351 0.000 1.007 109 R CB 0.259 30.431 30.300 -0.214 0.000 0.911 109 R HN 0.077 nan 8.270 nan 0.000 0.468 110 R N 0.182 120.086 120.500 -0.994 0.000 3.201 110 R HA -0.114 4.226 4.340 0.001 0.000 0.254 110 R C -1.384 174.167 176.300 -1.248 0.000 0.978 110 R CA 0.251 55.205 56.100 -1.911 0.000 0.661 110 R CB -2.024 27.471 30.300 -1.341 0.000 1.170 110 R HN -0.004 nan 8.270 nan 0.000 0.430 111 V N 0.112 119.554 119.914 -0.788 0.000 2.577 111 V HA 0.610 4.730 4.120 0.001 0.000 0.303 111 V C 0.326 176.528 176.094 0.180 0.000 1.042 111 V CA -0.421 61.697 62.300 -0.303 0.000 0.872 111 V CB 2.190 33.662 31.823 -0.585 0.000 0.998 111 V HN 0.403 nan 8.190 nan 0.000 0.423 112 T N 2.454 117.178 114.554 0.282 0.000 2.865 112 T HA 0.924 5.275 4.350 0.001 0.000 0.294 112 T C -0.474 174.353 174.700 0.212 0.000 1.119 112 T CA 0.093 62.355 62.100 0.269 0.000 1.007 112 T CB 2.087 71.128 68.868 0.288 0.000 1.225 112 T HN 1.286 nan 8.240 nan 0.000 0.515 113 G N 1.093 110.037 108.800 0.240 0.000 2.579 113 G HA2 0.618 4.578 3.960 0.001 0.000 0.292 113 G HA3 0.618 4.578 3.960 0.001 0.000 0.292 113 G C -1.764 173.340 174.900 0.340 0.000 1.484 113 G CA -0.514 44.742 45.100 0.259 0.000 0.813 113 G HN 1.023 nan 8.290 nan 0.000 0.515 114 F N -0.854 119.215 119.950 0.199 0.000 2.686 114 F HA 0.893 5.420 4.527 0.000 0.000 0.311 114 F C -0.666 175.272 175.800 0.230 0.000 1.128 114 F CA -1.240 56.896 58.000 0.228 0.000 0.946 114 F CB 1.621 40.857 39.000 0.392 0.000 1.336 114 F HN 0.521 nan 8.300 nan 0.000 0.457 115 S N 1.473 117.364 115.700 0.319 0.000 2.542 115 S HA 0.642 5.112 4.470 0.001 0.000 0.293 115 S C -0.857 173.980 174.600 0.394 0.000 1.089 115 S CA -0.735 57.585 58.200 0.201 0.000 0.961 115 S CB 1.709 64.998 63.200 0.147 0.000 1.062 115 S HN 0.601 nan 8.310 nan 0.000 0.483 116 I N 2.800 123.579 120.570 0.348 0.000 2.301 116 I HA 0.164 4.334 4.170 0.001 0.000 0.292 116 I C 1.459 177.697 176.117 0.201 0.000 1.046 116 I CA -0.169 61.312 61.300 0.301 0.000 1.282 116 I CB 1.077 39.229 38.000 0.254 0.000 1.409 116 I HN 0.819 nan 8.210 nan 0.000 0.484 117 T N 1.418 116.077 114.554 0.175 0.000 3.107 117 T HA 0.408 4.758 4.350 0.001 0.000 0.249 117 T C 0.591 175.350 174.700 0.098 0.000 1.096 117 T CA 0.007 62.184 62.100 0.129 0.000 1.012 117 T CB 0.179 69.121 68.868 0.124 0.000 0.977 117 T HN 0.802 nan 8.240 nan 0.000 0.527 118 G N -2.051 106.805 108.800 0.095 0.000 2.325 118 G HA2 0.510 4.470 3.960 0.001 0.000 0.297 118 G HA3 0.510 4.470 3.960 0.001 0.000 0.297 118 G C 0.184 175.117 174.900 0.055 0.000 1.448 118 G CA -0.041 45.100 45.100 0.068 0.000 0.838 118 G HN 1.056 nan 8.290 nan 0.000 0.579 119 G N -0.980 107.842 108.800 0.038 0.000 3.922 119 G HA2 0.305 4.265 3.960 0.001 0.000 0.208 119 G HA3 0.305 4.265 3.960 0.001 0.000 0.208 119 G C 0.779 175.689 174.900 0.016 0.000 1.491 119 G CA 1.334 46.449 45.100 0.024 0.000 1.017 119 G HN 2.304 nan 8.290 nan 0.000 0.603 120 E N 1.250 121.462 120.200 0.019 0.000 2.265 120 E HA 0.536 4.886 4.350 0.001 0.000 0.272 120 E C 0.928 177.537 176.600 0.015 0.000 1.067 120 E CA 1.132 57.536 56.400 0.007 0.000 0.900 120 E CB -0.804 28.892 29.700 -0.007 0.000 1.017 120 E HN 2.061 nan 8.360 nan 0.000 0.431 121 H N 1.299 120.370 119.070 0.002 0.000 2.525 121 H HA 0.370 4.926 4.556 0.001 0.000 0.275 121 H C 2.161 177.489 175.328 0.000 0.000 0.984 121 H CA 1.563 57.614 56.048 0.004 0.000 1.264 121 H CB 0.123 29.881 29.762 -0.007 0.000 1.432 121 H HN 0.774 nan 8.280 nan 0.000 0.549 122 R N 0.765 121.256 120.500 -0.015 0.000 2.313 122 R HA 0.528 4.868 4.340 0.001 0.000 0.199 122 R C 0.713 177.039 176.300 0.044 0.000 0.958 122 R CA 0.822 56.909 56.100 -0.022 0.000 1.047 122 R CB -0.850 29.386 30.300 -0.107 0.000 0.955 122 R HN 0.606 nan 8.270 nan 0.000 0.481 123 L N 1.618 122.871 121.223 0.051 0.000 2.574 123 L HA 0.377 4.717 4.340 0.001 0.000 0.258 123 L C -0.809 176.137 176.870 0.127 0.000 1.520 123 L CA -0.958 53.939 54.840 0.095 0.000 0.775 123 L CB 1.229 43.272 42.059 -0.027 0.000 1.028 123 L HN 0.069 nan 8.230 nan 0.000 0.516 124 R N 1.815 122.379 120.500 0.106 0.000 2.401 124 R HA 0.163 4.503 4.340 0.001 0.000 0.299 124 R C 0.415 176.787 176.300 0.120 0.000 1.064 124 R CA -0.134 56.025 56.100 0.098 0.000 1.000 124 R CB 0.238 30.578 30.300 0.067 0.000 0.973 124 R HN 0.404 nan 8.270 nan 0.000 0.438 125 N N 1.116 119.889 118.700 0.121 0.000 2.747 125 N HA -0.277 4.463 4.740 0.001 0.000 0.249 125 N C -0.591 174.992 175.510 0.122 0.000 1.107 125 N CA 0.725 53.839 53.050 0.107 0.000 0.707 125 N CB -1.729 36.801 38.487 0.072 0.000 1.054 125 N HN 0.625 nan 8.380 nan 0.000 0.555 126 Y N 1.402 121.722 120.300 0.032 0.000 2.511 126 Y HA 0.236 4.786 4.550 0.001 0.000 0.332 126 Y C 0.655 176.530 175.900 -0.042 0.000 1.177 126 Y CA 0.496 58.600 58.100 0.006 0.000 1.422 126 Y CB 0.592 39.051 38.460 -0.000 0.000 1.271 126 Y HN 0.072 nan 8.280 nan 0.000 0.550 127 K N 4.424 124.513 120.400 -0.519 0.000 2.553 127 K HA 0.483 4.803 4.320 0.001 0.000 0.250 127 K C -1.643 174.619 176.600 -0.563 0.000 0.953 127 K CA -0.566 55.476 56.287 -0.409 0.000 0.800 127 K CB 1.137 33.552 32.500 -0.142 0.000 1.243 127 K HN 0.718 nan 8.250 nan 0.000 0.435 128 S N 1.323 116.696 115.700 -0.545 0.000 2.599 128 S HA 0.741 5.211 4.470 0.001 0.000 0.294 128 S C -0.978 173.613 174.600 -0.014 0.000 1.094 128 S CA -0.674 57.377 58.200 -0.249 0.000 0.931 128 S CB 1.959 65.055 63.200 -0.174 0.000 1.093 128 S HN 0.230 nan 8.310 nan 0.000 0.488 129 V N 1.564 121.586 119.914 0.180 0.000 2.656 129 V HA 0.640 4.760 4.120 0.001 0.000 0.307 129 V C -0.457 175.844 176.094 0.346 0.000 1.051 129 V CA -0.489 61.941 62.300 0.216 0.000 0.893 129 V CB 2.082 33.992 31.823 0.144 0.000 0.999 129 V HN 1.067 nan 8.190 nan 0.000 0.426 130 T N 3.006 117.737 114.554 0.295 0.000 2.792 130 T HA 0.661 5.011 4.350 0.001 0.000 0.280 130 T C -0.121 174.715 174.700 0.226 0.000 0.990 130 T CA -0.491 61.801 62.100 0.320 0.000 0.960 130 T CB 1.510 70.570 68.868 0.320 0.000 0.939 130 T HN 0.928 nan 8.240 nan 0.000 0.439 131 T N -0.178 114.526 114.554 0.249 0.000 2.876 131 T HA 0.769 5.119 4.350 0.001 0.000 0.289 131 T C -0.610 174.087 174.700 -0.006 0.000 1.014 131 T CA -0.743 61.381 62.100 0.041 0.000 0.986 131 T CB 1.282 70.219 68.868 0.115 0.000 1.021 131 T HN 0.294 nan 8.240 nan 0.000 0.458 132 V N 3.601 123.334 119.914 -0.302 0.000 2.555 132 V HA 0.550 4.670 4.120 0.001 0.000 0.302 132 V C -0.518 175.273 176.094 -0.504 0.000 1.038 132 V CA -0.784 61.407 62.300 -0.182 0.000 0.887 132 V CB 1.442 33.260 31.823 -0.009 0.000 0.991 132 V HN 0.961 nan 8.190 nan 0.000 0.434 133 H N 3.466 122.523 119.070 -0.022 0.000 2.771 133 H HA 0.479 5.036 4.556 0.001 0.000 0.361 133 H C -0.660 174.566 175.328 -0.170 0.000 1.108 133 H CA -0.752 55.232 56.048 -0.107 0.000 1.201 133 H CB 2.599 32.352 29.762 -0.015 0.000 1.681 133 H HN 0.532 nan 8.280 nan 0.000 0.534 134 R N 2.565 122.901 120.500 -0.274 0.000 2.368 134 R HA 0.416 4.756 4.340 0.001 0.000 0.302 134 R C -1.424 174.448 176.300 -0.714 0.000 1.002 134 R CA -0.396 55.499 56.100 -0.342 0.000 0.929 134 R CB 0.614 30.749 30.300 -0.275 0.000 1.073 134 R HN 0.316 nan 8.270 nan 0.000 0.464 135 F N 1.319 120.893 119.950 -0.628 0.000 2.556 135 F HA 0.478 5.005 4.527 0.001 0.000 0.314 135 F C 0.562 175.785 175.800 -0.961 0.000 1.106 135 F CA -0.180 57.228 58.000 -0.986 0.000 0.911 135 F CB 2.129 40.049 39.000 -1.800 0.000 1.190 135 F HN 0.646 nan 8.300 nan 0.000 0.448 136 E N 0.515 120.460 120.200 -0.425 0.000 2.431 136 E HA 0.974 5.324 4.350 0.001 0.000 0.268 136 E C -1.192 175.447 176.600 0.065 0.000 0.953 136 E CA -0.379 55.933 56.400 -0.147 0.000 0.810 136 E CB 1.822 31.476 29.700 -0.077 0.000 1.369 136 E HN 0.887 nan 8.360 nan 0.000 0.440 145 W N 3.694 125.082 121.300 0.148 0.000 3.055 145 W HA 0.917 5.577 4.660 0.001 0.000 0.340 145 W C -1.682 174.922 176.519 0.143 0.000 1.180 145 W CA -0.881 56.538 57.345 0.124 0.000 1.077 145 W CB 1.022 30.539 29.460 0.096 0.000 1.479 145 W HN 0.546 nan 8.180 nan 0.000 0.593 146 T N 1.479 116.177 114.554 0.239 0.000 2.887 146 T HA 0.574 4.924 4.350 0.001 0.000 0.288 146 T C -1.246 173.611 174.700 0.261 0.000 1.021 146 T CA -0.589 61.613 62.100 0.170 0.000 1.000 146 T CB 1.771 70.710 68.868 0.118 0.000 1.034 146 T HN 0.389 nan 8.240 nan 0.000 0.467 147 V N 2.822 122.921 119.914 0.308 0.000 2.495 147 V HA 0.488 4.609 4.120 0.001 0.000 0.298 147 V C -0.302 175.951 176.094 0.264 0.000 1.031 147 V CA -0.728 61.720 62.300 0.247 0.000 0.871 147 V CB 1.857 33.821 31.823 0.234 0.000 0.988 147 V HN 0.716 nan 8.190 nan 0.000 0.432 148 V N 6.134 126.154 119.914 0.178 0.000 2.427 148 V HA 0.464 4.584 4.120 0.001 0.000 0.286 148 V C -0.439 175.749 176.094 0.156 0.000 1.034 148 V CA -0.600 61.813 62.300 0.188 0.000 0.893 148 V CB 1.574 33.468 31.823 0.117 0.000 0.982 148 V HN 0.513 nan 8.190 nan 0.000 0.452 149 L N 4.572 125.908 121.223 0.188 0.000 2.322 149 L HA 0.600 4.940 4.340 0.001 0.000 0.281 149 L C -0.132 176.756 176.870 0.030 0.000 1.014 149 L CA -0.038 54.813 54.840 0.018 0.000 0.815 149 L CB 1.456 43.459 42.059 -0.094 0.000 1.247 149 L HN 0.784 nan 8.230 nan 0.000 0.421 150 E N 1.818 122.028 120.200 0.017 0.000 2.256 150 E HA 0.682 5.033 4.350 0.001 0.000 0.268 150 E C -1.338 175.356 176.600 0.157 0.000 0.877 150 E CA -0.334 56.162 56.400 0.161 0.000 0.757 150 E CB 1.663 31.509 29.700 0.244 0.000 1.183 150 E HN 0.637 nan 8.360 nan 0.000 0.418 151 S N 2.753 118.629 115.700 0.293 0.000 2.667 151 S HA 0.774 5.245 4.470 0.001 0.000 0.292 151 S C -1.104 173.623 174.600 0.212 0.000 1.126 151 S CA -0.710 57.645 58.200 0.259 0.000 0.881 151 S CB 1.176 64.657 63.200 0.469 0.000 1.132 151 S HN 0.572 nan 8.310 nan 0.000 0.492 152 Y N -1.889 118.321 120.300 -0.150 0.000 2.638 152 Y HA 0.851 5.401 4.550 0.001 0.000 0.335 152 Y C -1.394 174.047 175.900 -0.765 0.000 1.155 152 Y CA -1.402 56.417 58.100 -0.469 0.000 1.046 152 Y CB 0.955 39.067 38.460 -0.580 0.000 1.303 152 Y HN 0.787 nan 8.280 nan 0.000 0.460 153 V N 2.382 121.914 119.914 -0.637 0.000 2.876 153 V HA 0.921 5.042 4.120 0.001 0.000 0.312 153 V C -1.795 174.193 176.094 -0.177 0.000 1.085 153 V CA -0.617 61.364 62.300 -0.532 0.000 0.945 153 V CB 1.812 33.295 31.823 -0.568 0.000 1.017 153 V HN 1.103 nan 8.190 nan 0.000 0.428 154 V N 3.942 123.853 119.914 -0.005 0.000 3.120 154 V HA 0.563 4.684 4.120 0.001 0.000 0.303 154 V C -1.284 174.865 176.094 0.091 0.000 1.238 154 V CA -0.625 61.738 62.300 0.106 0.000 1.008 154 V CB 2.548 34.547 31.823 0.294 0.000 1.064 154 V HN 1.054 nan 8.190 nan 0.000 0.434 155 D N 2.247 122.702 120.400 0.092 0.000 2.372 155 D HA 0.346 4.986 4.640 0.001 0.000 0.243 155 D C -0.249 176.100 176.300 0.081 0.000 1.121 155 D CA 0.318 54.360 54.000 0.071 0.000 0.898 155 D CB 1.596 42.434 40.800 0.063 0.000 1.202 155 D HN 0.351 nan 8.370 nan 0.000 0.428 156 V N 4.144 124.096 119.914 0.063 0.000 2.406 156 V HA 0.219 4.339 4.120 0.001 0.000 0.272 156 V C -1.900 174.220 176.094 0.042 0.000 1.043 156 V CA -1.521 60.815 62.300 0.059 0.000 0.915 156 V CB 0.991 32.844 31.823 0.050 0.000 0.988 156 V HN 0.466 nan 8.190 nan 0.000 0.466 157 P HA 0.009 nan 4.420 nan 0.000 0.264 157 P C 0.903 178.210 177.300 0.013 0.000 1.179 157 P CA 0.088 63.199 63.100 0.018 0.000 0.763 157 P CB 0.566 32.267 31.700 0.002 0.000 0.806 158 E N 2.033 122.239 120.200 0.010 0.000 2.219 158 E HA -0.138 4.212 4.350 0.001 0.000 0.198 158 E C 1.974 178.576 176.600 0.004 0.000 0.998 158 E CA 1.834 58.239 56.400 0.008 0.000 0.818 158 E CB -0.557 29.147 29.700 0.007 0.000 0.741 158 E HN 0.696 nan 8.360 nan 0.000 0.477 159 G N 0.178 108.977 108.800 -0.002 0.000 2.595 159 G HA2 -0.070 3.890 3.960 0.001 0.000 0.213 159 G HA3 -0.070 3.890 3.960 0.001 0.000 0.213 159 G C 0.857 175.753 174.900 -0.006 0.000 1.141 159 G CA -0.295 44.801 45.100 -0.006 0.000 0.806 159 G HN 0.140 nan 8.290 nan 0.000 0.530 160 N N 0.700 119.397 118.700 -0.004 0.000 2.399 160 N HA 0.358 5.098 4.740 0.001 0.000 0.250 160 N C 0.571 176.087 175.510 0.010 0.000 1.272 160 N CA 0.051 53.100 53.050 -0.002 0.000 0.928 160 N CB 1.137 39.625 38.487 0.000 0.000 1.158 160 N HN 0.266 nan 8.380 nan 0.000 0.463 161 S N -0.959 114.749 115.700 0.013 0.000 2.713 161 S HA 0.226 4.696 4.470 0.001 0.000 0.283 161 S C 0.878 175.499 174.600 0.035 0.000 1.161 161 S CA -0.596 57.617 58.200 0.021 0.000 0.999 161 S CB 1.579 64.790 63.200 0.019 0.000 1.039 161 S HN 0.610 nan 8.310 nan 0.000 0.548 162 E N 0.774 120.997 120.200 0.039 0.000 2.072 162 E HA -0.185 4.165 4.350 0.001 0.000 0.190 162 E C 1.825 178.465 176.600 0.066 0.000 0.982 162 E CA 1.525 57.956 56.400 0.052 0.000 0.803 162 E CB -0.230 29.495 29.700 0.042 0.000 0.755 162 E HN 0.921 nan 8.360 nan 0.000 0.453 163 E N 0.531 120.764 120.200 0.055 0.000 2.110 163 E HA -0.207 4.143 4.350 0.001 0.000 0.193 163 E C 1.588 178.234 176.600 0.076 0.000 0.988 163 E CA 1.232 57.669 56.400 0.063 0.000 0.804 163 E CB -0.224 29.504 29.700 0.047 0.000 0.745 163 E HN 0.124 nan 8.360 nan 0.000 0.458 164 D N 1.222 121.658 120.400 0.060 0.000 2.137 164 D HA -0.174 4.466 4.640 0.001 0.000 0.189 164 D C 2.099 178.463 176.300 0.107 0.000 0.998 164 D CA 2.404 56.440 54.000 0.058 0.000 0.839 164 D CB -0.792 40.022 40.800 0.022 0.000 0.962 164 D HN 0.221 nan 8.370 nan 0.000 0.446 165 T N 0.679 115.301 114.554 0.113 0.000 2.635 165 T HA -0.198 4.152 4.350 0.001 0.000 0.267 165 T C 2.019 176.854 174.700 0.225 0.000 1.040 165 T CA 1.469 63.675 62.100 0.177 0.000 1.156 165 T CB -0.208 68.753 68.868 0.155 0.000 0.863 165 T HN 0.123 nan 8.240 nan 0.000 0.430 166 R N 0.052 120.672 120.500 0.200 0.000 2.091 166 R HA -0.088 4.252 4.340 0.001 0.000 0.238 166 R C 2.371 178.788 176.300 0.194 0.000 1.136 166 R CA 1.198 57.439 56.100 0.236 0.000 0.959 166 R CB -0.503 29.893 30.300 0.160 0.000 0.856 166 R HN 0.211 nan 8.270 nan 0.000 0.437 167 L N 0.142 121.458 121.223 0.155 0.000 2.017 167 L HA -0.155 4.185 4.340 0.001 0.000 0.208 167 L C 1.904 178.861 176.870 0.145 0.000 1.073 167 L CA 1.629 56.548 54.840 0.131 0.000 0.745 167 L CB -0.907 41.218 42.059 0.110 0.000 0.894 167 L HN 0.140 nan 8.230 nan 0.000 0.432 168 F N 0.460 120.415 119.950 0.008 0.000 2.026 168 F HA -0.206 4.321 4.527 0.001 0.000 0.296 168 F C 2.384 178.153 175.800 -0.053 0.000 1.133 168 F CA 1.864 59.842 58.000 -0.037 0.000 1.188 168 F CB -1.062 37.901 39.000 -0.060 0.000 0.968 168 F HN 0.109 nan 8.300 nan 0.000 0.476 169 A N -0.003 122.613 122.820 -0.341 0.000 1.948 169 A HA -0.250 4.071 4.320 0.001 0.000 0.220 169 A C 1.929 179.349 177.584 -0.273 0.000 1.177 169 A CA 2.234 53.956 52.037 -0.525 0.000 0.636 169 A CB -1.233 17.413 19.000 -0.591 0.000 0.815 169 A HN 0.536 nan 8.150 nan 0.000 0.449 170 D N -0.902 119.479 120.400 -0.031 0.000 2.117 170 D HA -0.071 4.569 4.640 0.001 0.000 0.197 170 D C 2.089 178.398 176.300 0.015 0.000 0.987 170 D CA 1.775 55.820 54.000 0.076 0.000 0.829 170 D CB -0.514 40.363 40.800 0.129 0.000 0.961 170 D HN 0.417 nan 8.370 nan 0.000 0.460 171 T N 0.023 114.558 114.554 -0.031 0.000 2.674 171 T HA -0.098 4.253 4.350 0.001 0.000 0.265 171 T C 2.212 176.887 174.700 -0.041 0.000 1.039 171 T CA 0.864 62.954 62.100 -0.017 0.000 1.150 171 T CB -0.425 68.442 68.868 -0.000 0.000 0.864 171 T HN -0.043 nan 8.240 nan 0.000 0.427 172 V N 1.342 121.152 119.914 -0.173 0.000 2.287 172 V HA -0.152 3.968 4.120 0.001 0.000 0.248 172 V C 2.386 178.480 176.094 0.001 0.000 1.053 172 V CA 1.556 63.778 62.300 -0.130 0.000 1.027 172 V CB -0.595 30.996 31.823 -0.387 0.000 0.646 172 V HN 0.471 nan 8.190 nan 0.000 0.447 173 I N -0.344 120.216 120.570 -0.015 0.000 2.252 173 I HA -0.210 3.960 4.170 0.001 0.000 0.245 173 I C 2.708 178.903 176.117 0.131 0.000 1.102 173 I CA 1.385 62.738 61.300 0.089 0.000 1.385 173 I CB -0.357 37.717 38.000 0.124 0.000 1.064 173 I HN 0.236 nan 8.210 nan 0.000 0.414 174 R N 1.622 122.184 120.500 0.103 0.000 2.091 174 R HA -0.153 4.187 4.340 0.001 0.000 0.238 174 R C 2.040 178.416 176.300 0.127 0.000 1.136 174 R CA 1.779 57.942 56.100 0.106 0.000 0.959 174 R CB -0.827 29.521 30.300 0.080 0.000 0.856 174 R HN 0.295 nan 8.270 nan 0.000 0.437 175 L N 0.353 121.657 121.223 0.136 0.000 2.017 175 L HA -0.181 4.159 4.340 0.001 0.000 0.208 175 L C 1.963 179.023 176.870 0.318 0.000 1.073 175 L CA 1.512 56.466 54.840 0.190 0.000 0.745 175 L CB -0.651 41.480 42.059 0.120 0.000 0.894 175 L HN 0.253 nan 8.230 nan 0.000 0.432 176 N N 0.312 119.187 118.700 0.291 0.000 2.104 176 N HA -0.173 4.568 4.740 0.001 0.000 0.190 176 N C 1.930 177.630 175.510 0.316 0.000 1.024 176 N CA 1.329 54.523 53.050 0.240 0.000 0.853 176 N CB -0.456 38.123 38.487 0.152 0.000 1.008 176 N HN 0.292 nan 8.380 nan 0.000 0.424 177 L N 0.848 122.221 121.223 0.251 0.000 2.141 177 L HA -0.149 4.192 4.340 0.001 0.000 0.209 177 L C 2.361 179.313 176.870 0.137 0.000 1.094 177 L CA 1.019 55.971 54.840 0.187 0.000 0.763 177 L CB -0.307 41.840 42.059 0.147 0.000 0.908 177 L HN 0.208 nan 8.230 nan 0.000 0.437 178 Q N -0.156 119.732 119.800 0.146 0.000 2.046 178 Q HA -0.228 4.112 4.340 0.001 0.000 0.200 178 Q C 2.254 178.326 176.000 0.120 0.000 0.975 178 Q CA 1.452 57.326 55.803 0.118 0.000 0.836 178 Q CB 0.007 28.815 28.738 0.116 0.000 0.896 178 Q HN 0.307 nan 8.270 nan 0.000 0.428 179 K N 0.472 120.967 120.400 0.158 0.000 2.057 179 K HA -0.187 4.134 4.320 0.001 0.000 0.207 179 K C 2.043 178.701 176.600 0.097 0.000 1.049 179 K CA 0.812 57.165 56.287 0.110 0.000 0.931 179 K CB -0.117 32.389 32.500 0.010 0.000 0.714 179 K HN 0.091 nan 8.250 nan 0.000 0.440 180 L N 1.179 122.481 121.223 0.133 0.000 1.990 180 L HA -0.208 4.133 4.340 0.001 0.000 0.213 180 L C 2.215 179.080 176.870 -0.008 0.000 1.072 180 L CA 2.309 57.145 54.840 -0.007 0.000 0.755 180 L CB -0.855 41.103 42.059 -0.169 0.000 0.889 180 L HN 0.245 nan 8.230 nan 0.000 0.432 181 A N -0.981 121.855 122.820 0.027 0.000 1.865 181 A HA -0.265 4.055 4.320 0.001 0.000 0.217 181 A C 2.540 180.149 177.584 0.041 0.000 1.191 181 A CA 2.610 54.666 52.037 0.032 0.000 0.623 181 A CB -1.389 17.637 19.000 0.042 0.000 0.826 181 A HN 0.688 nan 8.150 nan 0.000 0.444 182 S N 0.573 116.303 115.700 0.050 0.000 2.368 182 S HA -0.192 4.278 4.470 0.001 0.000 0.225 182 S C 2.030 176.652 174.600 0.037 0.000 1.030 182 S CA 1.603 59.831 58.200 0.047 0.000 0.999 182 S CB -0.931 62.299 63.200 0.050 0.000 0.844 182 S HN 0.943 nan 8.310 nan 0.000 0.459 183 I N 1.285 121.873 120.570 0.030 0.000 2.439 183 I HA -0.027 4.143 4.170 0.001 0.000 0.251 183 I C 2.398 178.525 176.117 0.015 0.000 1.139 183 I CA 1.623 62.935 61.300 0.020 0.000 1.438 183 I CB -1.151 36.859 38.000 0.017 0.000 1.085 183 I HN 0.468 nan 8.210 nan 0.000 0.427 184 T N -2.313 112.247 114.554 0.011 0.000 3.055 184 T HA 0.053 4.403 4.350 0.001 0.000 0.265 184 T C 1.564 176.285 174.700 0.035 0.000 1.111 184 T CA 0.959 63.066 62.100 0.012 0.000 1.118 184 T CB -0.331 68.536 68.868 -0.002 0.000 0.909 184 T HN 0.530 nan 8.240 nan 0.000 0.501 185 E N 0.770 120.997 120.200 0.044 0.000 2.299 185 E HA 0.267 4.617 4.350 0.001 0.000 0.193 185 E C 2.406 179.035 176.600 0.047 0.000 0.998 185 E CA 0.538 56.975 56.400 0.061 0.000 0.851 185 E CB -0.102 29.645 29.700 0.077 0.000 0.795 185 E HN 0.660 nan 8.360 nan 0.000 0.492 186 A N 0.852 123.693 122.820 0.035 0.000 1.897 186 A HA -0.130 4.191 4.320 0.001 0.000 0.215 186 A C 2.095 179.693 177.584 0.024 0.000 1.181 186 A CA 0.914 52.967 52.037 0.026 0.000 0.620 186 A CB -0.334 18.678 19.000 0.021 0.000 0.821 186 A HN 0.122 nan 8.150 nan 0.000 0.443 187 M N -0.332 119.282 119.600 0.022 0.000 2.202 187 M HA -0.193 4.287 4.480 0.001 0.000 0.262 187 M C 2.093 178.409 176.300 0.026 0.000 1.063 187 M CA 1.811 57.123 55.300 0.020 0.000 1.097 187 M CB -0.498 32.112 32.600 0.016 0.000 1.382 187 M HN 0.576 nan 8.290 nan 0.000 0.413 188 N N 0.776 119.497 118.700 0.035 0.000 2.028 188 N HA -0.119 4.621 4.740 0.001 0.000 0.194 188 N C 1.569 177.101 175.510 0.036 0.000 1.050 188 N CA 1.666 54.741 53.050 0.042 0.000 0.848 188 N CB -0.102 38.420 38.487 0.058 0.000 1.038 188 N HN 0.178 nan 8.380 nan 0.000 0.423 189 R N -0.515 120.005 120.500 0.034 0.000 2.159 189 R HA -0.001 4.339 4.340 0.001 0.000 0.237 189 R C 0.468 176.781 176.300 0.021 0.000 1.131 189 R CA 1.263 57.379 56.100 0.027 0.000 0.982 189 R CB -0.249 30.065 30.300 0.024 0.000 0.868 189 R HN 0.346 nan 8.270 nan 0.000 0.453 190 N N -0.341 118.371 118.700 0.020 0.000 2.314 190 N HA 0.012 4.753 4.740 0.001 0.000 0.200 190 N C -0.010 175.509 175.510 0.015 0.000 1.135 190 N CA 0.286 53.345 53.050 0.015 0.000 0.835 190 N CB 0.058 38.553 38.487 0.013 0.000 0.989 190 N HN 0.312 nan 8.380 nan 0.000 0.478 191 N N 0.000 118.711 118.700 0.019 0.000 1.763 191 N HA 0.000 4.740 4.740 0.001 0.000 0.220 191 N CA 0.000 53.061 53.050 0.019 0.000 0.885 191 N CB 0.000 38.500 38.487 0.022 0.000 1.341 191 N HN 0.000 nan 8.380 nan 0.000 0.667