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 2np5_1_C DATA FIRST_RESID 10 DATA SEQUENCE SPERLAAALF DVAAESGLEG ASVREVAKRA GVSIGAVQHH FSTKDEXFAF DATA SEQUENCE ALRTLVDKLL ARLSEVERGG DPARALFAAX SQLLPLDEAR SREAHVXAAF DATA SEQUENCE AVRAATSPSL AEIRRKTLFT IRTGLSAVLI GIGTPEAETR AALLLATVDG DATA SEQUENCE LALDAIGSPA LYPPEYLEHA LDIQIGXILQ GADV 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.465 174.600 -0.225 0.000 1.055 10 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 10 S CB 0.000 63.193 63.200 -0.013 0.000 0.593 11 P HA 0.006 nan 4.420 nan 0.000 0.218 11 P C 1.070 178.469 177.300 0.166 0.000 1.149 11 P CA 1.200 64.087 63.100 -0.355 0.000 0.817 11 P CB 0.008 31.210 31.700 -0.829 0.000 0.785 12 E N -0.005 120.296 120.200 0.168 0.000 2.051 12 E HA -0.153 4.191 4.350 -0.010 0.000 0.192 12 E C 2.358 179.054 176.600 0.160 0.000 0.991 12 E CA 0.882 57.423 56.400 0.236 0.000 0.799 12 E CB -0.246 29.534 29.700 0.133 0.000 0.748 12 E HN 0.164 nan 8.360 nan 0.000 0.449 13 R N 0.389 120.947 120.500 0.097 0.000 2.096 13 R HA -0.184 4.149 4.340 -0.010 0.000 0.240 13 R C 2.490 178.863 176.300 0.123 0.000 1.139 13 R CA 1.254 57.406 56.100 0.086 0.000 0.952 13 R CB -0.437 29.898 30.300 0.059 0.000 0.854 13 R HN 0.198 nan 8.270 nan 0.000 0.436 14 L N -0.191 121.131 121.223 0.164 0.000 2.083 14 L HA -0.161 4.173 4.340 -0.010 0.000 0.209 14 L C 2.667 179.665 176.870 0.213 0.000 1.083 14 L CA 1.252 56.222 54.840 0.218 0.000 0.752 14 L CB -0.520 41.753 42.059 0.357 0.000 0.899 14 L HN 0.253 nan 8.230 nan 0.000 0.433 15 A N -0.078 122.900 122.820 0.264 0.000 1.930 15 A HA -0.101 4.213 4.320 -0.010 0.000 0.217 15 A C 2.529 180.197 177.584 0.140 0.000 1.175 15 A CA 1.572 53.733 52.037 0.207 0.000 0.627 15 A CB -0.628 18.495 19.000 0.205 0.000 0.815 15 A HN 0.380 nan 8.150 nan 0.000 0.443 16 A N -0.157 122.735 122.820 0.121 0.000 1.898 16 A HA 0.222 4.536 4.320 -0.010 0.000 0.216 16 A C 2.481 180.154 177.584 0.148 0.000 1.181 16 A CA 1.896 53.996 52.037 0.105 0.000 0.620 16 A CB -0.925 18.114 19.000 0.064 0.000 0.819 16 A HN 0.971 nan 8.150 nan 0.000 0.442 17 A N -0.359 122.533 122.820 0.120 0.000 1.898 17 A HA -0.022 4.292 4.320 -0.010 0.000 0.216 17 A C 2.196 179.826 177.584 0.077 0.000 1.181 17 A CA 1.457 53.552 52.037 0.097 0.000 0.620 17 A CB -0.657 18.397 19.000 0.090 0.000 0.819 17 A HN 0.587 nan 8.150 nan 0.000 0.442 18 L N -1.668 119.601 121.223 0.076 0.000 1.989 18 L HA -0.182 4.152 4.340 -0.010 0.000 0.211 18 L C 2.377 179.240 176.870 -0.011 0.000 1.071 18 L CA 2.331 57.173 54.840 0.002 0.000 0.749 18 L CB -0.373 41.672 42.059 -0.023 0.000 0.890 18 L HN 0.474 nan 8.230 nan 0.000 0.431 19 F N 0.698 120.617 119.950 -0.052 0.000 2.126 19 F HA -0.290 4.230 4.527 -0.012 0.000 0.299 19 F C 2.032 177.792 175.800 -0.066 0.000 1.096 19 F CA 2.089 60.056 58.000 -0.053 0.000 1.255 19 F CB -0.295 38.694 39.000 -0.018 0.000 0.997 19 F HN 0.206 nan 8.300 nan 0.000 0.479 20 D N -0.028 120.435 120.400 0.104 0.000 2.097 20 D HA -0.160 4.474 4.640 -0.010 0.000 0.195 20 D C 2.505 178.747 176.300 -0.098 0.000 0.989 20 D CA 1.675 55.691 54.000 0.026 0.000 0.827 20 D CB -0.520 40.337 40.800 0.094 0.000 0.966 20 D HN 0.221 nan 8.370 nan 0.000 0.456 21 V N 1.148 121.009 119.914 -0.088 0.000 2.261 21 V HA -0.240 3.874 4.120 -0.010 0.000 0.246 21 V C 2.498 178.480 176.094 -0.187 0.000 1.047 21 V CA 1.833 64.071 62.300 -0.104 0.000 1.015 21 V CB -0.900 30.881 31.823 -0.070 0.000 0.642 21 V HN 0.198 nan 8.190 nan 0.000 0.446 22 A N 0.135 122.779 122.820 -0.293 0.000 1.892 22 A HA -0.225 4.089 4.320 -0.010 0.000 0.218 22 A C 2.422 179.688 177.584 -0.530 0.000 1.188 22 A CA 2.502 54.275 52.037 -0.440 0.000 0.631 22 A CB -0.915 17.742 19.000 -0.570 0.000 0.822 22 A HN 0.614 nan 8.150 nan 0.000 0.447 23 A N -0.593 121.889 122.820 -0.564 0.000 1.933 23 A HA -0.162 4.152 4.320 -0.010 0.000 0.218 23 A C 1.955 179.479 177.584 -0.100 0.000 1.175 23 A CA 1.692 53.472 52.037 -0.427 0.000 0.628 23 A CB -0.452 18.243 19.000 -0.509 0.000 0.814 23 A HN 0.670 nan 8.150 nan 0.000 0.444 24 E N -0.435 119.696 120.200 -0.115 0.000 2.051 24 E HA -0.078 4.266 4.350 -0.010 0.000 0.189 24 E C 1.666 178.263 176.600 -0.005 0.000 0.979 24 E CA 1.399 57.777 56.400 -0.037 0.000 0.803 24 E CB -0.054 29.620 29.700 -0.043 0.000 0.761 24 E HN 0.702 nan 8.360 nan 0.000 0.451 25 S N -0.625 115.051 115.700 -0.040 0.000 2.937 25 S HA 0.400 4.864 4.470 -0.010 0.000 0.252 25 S C 0.532 175.110 174.600 -0.037 0.000 1.022 25 S CA 0.025 58.211 58.200 -0.022 0.000 1.079 25 S CB 0.813 63.995 63.200 -0.031 0.000 1.035 25 S HN 0.368 nan 8.310 nan 0.000 0.594 26 G N 1.569 110.318 108.800 -0.084 0.000 2.888 26 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.441 26 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.441 26 G C 0.278 175.044 174.900 -0.222 0.000 1.461 26 G CA -0.184 44.812 45.100 -0.173 0.000 0.897 26 G HN 0.511 nan 8.290 nan 0.000 0.547 27 L N 0.912 121.983 121.223 -0.254 0.000 2.275 27 L HA -0.023 4.311 4.340 -0.010 0.000 0.215 27 L C 2.947 179.800 176.870 -0.029 0.000 1.119 27 L CA 1.770 56.468 54.840 -0.238 0.000 0.790 27 L CB -0.320 41.564 42.059 -0.292 0.000 0.919 27 L HN 0.867 nan 8.230 nan 0.000 0.443 28 E N 0.112 120.302 120.200 -0.017 0.000 2.333 28 E HA -0.169 4.175 4.350 -0.010 0.000 0.198 28 E C 1.783 178.394 176.600 0.018 0.000 1.007 28 E CA 1.366 57.778 56.400 0.020 0.000 0.845 28 E CB -0.348 29.355 29.700 0.005 0.000 0.766 28 E HN 0.416 nan 8.360 nan 0.000 0.507 29 G N 0.829 109.621 108.800 -0.013 0.000 2.777 29 G HA2 0.201 4.155 3.960 -0.010 0.000 0.211 29 G HA3 0.201 4.155 3.960 -0.010 0.000 0.211 29 G C 1.076 175.977 174.900 0.001 0.000 1.149 29 G CA 0.214 45.307 45.100 -0.012 0.000 0.785 29 G HN 0.380 nan 8.290 nan 0.000 0.536 30 A N 1.498 124.324 122.820 0.010 0.000 3.202 30 A HA 0.566 4.880 4.320 -0.010 0.000 0.258 30 A C 1.126 178.808 177.584 0.165 0.000 1.572 30 A CA -0.024 52.027 52.037 0.024 0.000 1.241 30 A CB -0.781 18.128 19.000 -0.152 0.000 1.127 30 A HN 0.444 nan 8.150 nan 0.000 0.648 31 S N -0.674 115.096 115.700 0.116 0.000 2.579 31 S HA 0.222 4.686 4.470 -0.010 0.000 0.275 31 S C 1.361 176.038 174.600 0.127 0.000 1.345 31 S CA -0.116 58.155 58.200 0.118 0.000 1.031 31 S CB 0.883 64.125 63.200 0.070 0.000 0.892 31 S HN 0.405 nan 8.310 nan 0.000 0.529 32 V N 2.669 122.659 119.914 0.127 0.000 2.278 32 V HA -0.301 3.813 4.120 -0.010 0.000 0.251 32 V C 3.413 179.569 176.094 0.103 0.000 1.062 32 V CA 2.868 65.245 62.300 0.128 0.000 1.038 32 V CB -2.203 29.689 31.823 0.115 0.000 0.646 32 V HN 0.998 nan 8.190 nan 0.000 0.447 33 R N 0.207 120.754 120.500 0.078 0.000 2.080 33 R HA -0.252 4.082 4.340 -0.010 0.000 0.236 33 R C 2.161 178.496 176.300 0.059 0.000 1.137 33 R CA 2.211 58.349 56.100 0.062 0.000 0.943 33 R CB -1.181 29.147 30.300 0.047 0.000 0.846 33 R HN 0.638 nan 8.270 nan 0.000 0.431 34 E N 0.269 120.503 120.200 0.056 0.000 2.150 34 E HA -0.059 4.285 4.350 -0.010 0.000 0.193 34 E C 1.964 178.594 176.600 0.049 0.000 0.985 34 E CA 1.382 57.809 56.400 0.044 0.000 0.814 34 E CB -0.182 29.537 29.700 0.033 0.000 0.752 34 E HN 0.329 nan 8.360 nan 0.000 0.466 35 V N 0.763 120.717 119.914 0.067 0.000 2.427 35 V HA -0.200 3.914 4.120 -0.010 0.000 0.248 35 V C 2.365 178.512 176.094 0.088 0.000 1.051 35 V CA 1.555 63.901 62.300 0.076 0.000 1.048 35 V CB -0.951 30.929 31.823 0.096 0.000 0.666 35 V HN 0.428 nan 8.190 nan 0.000 0.456 36 A N 0.522 123.398 122.820 0.092 0.000 1.865 36 A HA -0.301 4.013 4.320 -0.010 0.000 0.217 36 A C 2.356 179.979 177.584 0.065 0.000 1.191 36 A CA 2.343 54.432 52.037 0.087 0.000 0.623 36 A CB -0.608 18.441 19.000 0.081 0.000 0.826 36 A HN 0.531 nan 8.150 nan 0.000 0.444 37 K N -0.479 119.953 120.400 0.053 0.000 2.113 37 K HA -0.246 4.068 4.320 -0.010 0.000 0.208 37 K C 2.046 178.671 176.600 0.043 0.000 1.047 37 K CA 2.053 58.366 56.287 0.042 0.000 0.928 37 K CB -0.167 32.353 32.500 0.035 0.000 0.716 37 K HN 0.315 nan 8.250 nan 0.000 0.446 38 R N -0.313 120.216 120.500 0.048 0.000 2.297 38 R HA 0.123 4.457 4.340 -0.010 0.000 0.197 38 R C 1.354 177.685 176.300 0.053 0.000 0.943 38 R CA 1.001 57.129 56.100 0.046 0.000 1.038 38 R CB 0.149 30.476 30.300 0.044 0.000 0.957 38 R HN 0.289 nan 8.270 nan 0.000 0.484 39 A N -2.048 120.808 122.820 0.060 0.000 2.192 39 A HA 0.525 4.839 4.320 -0.010 0.000 0.208 39 A C 1.329 178.945 177.584 0.053 0.000 1.220 39 A CA 0.518 52.593 52.037 0.064 0.000 0.900 39 A CB 0.537 19.588 19.000 0.084 0.000 0.937 39 A HN 0.424 nan 8.150 nan 0.000 0.487 40 G N -1.268 107.562 108.800 0.049 0.000 4.373 40 G HA2 0.244 4.198 3.960 -0.010 0.000 0.195 40 G HA3 0.244 4.198 3.960 -0.010 0.000 0.195 40 G C -0.056 174.867 174.900 0.039 0.000 1.377 40 G CA 0.477 45.602 45.100 0.041 0.000 0.858 40 G HN 1.365 nan 8.290 nan 0.000 0.307 41 V N -0.126 119.817 119.914 0.048 0.000 2.876 41 V HA 0.800 4.914 4.120 -0.010 0.000 0.312 41 V C 0.257 176.380 176.094 0.048 0.000 1.085 41 V CA -0.422 61.907 62.300 0.049 0.000 0.945 41 V CB 1.324 33.187 31.823 0.067 0.000 1.017 41 V HN 0.814 nan 8.190 nan 0.000 0.428 42 S N 1.115 116.836 115.700 0.034 0.000 2.810 42 S HA 0.123 4.587 4.470 -0.010 0.000 0.329 42 S C 1.716 176.345 174.600 0.048 0.000 1.231 42 S CA 0.543 58.761 58.200 0.029 0.000 1.042 42 S CB 0.294 63.498 63.200 0.008 0.000 0.756 42 S HN 1.740 nan 8.310 nan 0.000 0.504 43 I N 2.574 123.173 120.570 0.047 0.000 2.502 43 I HA -0.063 4.101 4.170 -0.010 0.000 0.258 43 I C 2.256 178.409 176.117 0.060 0.000 1.172 43 I CA 2.198 63.534 61.300 0.059 0.000 1.430 43 I CB -1.776 36.254 38.000 0.049 0.000 1.086 43 I HN 0.898 nan 8.210 nan 0.000 0.440 44 G N -0.550 108.275 108.800 0.042 0.000 2.453 44 G HA2 0.155 4.109 3.960 -0.010 0.000 0.215 44 G HA3 0.155 4.109 3.960 -0.010 0.000 0.215 44 G C 1.971 176.895 174.900 0.041 0.000 1.147 44 G CA 1.051 46.173 45.100 0.036 0.000 0.802 44 G HN 0.971 nan 8.290 nan 0.000 0.535 45 A N 0.563 123.401 122.820 0.030 0.000 1.940 45 A HA 0.005 4.319 4.320 -0.010 0.000 0.219 45 A C 2.581 180.228 177.584 0.105 0.000 1.176 45 A CA 1.983 54.038 52.037 0.029 0.000 0.631 45 A CB -0.609 18.415 19.000 0.039 0.000 0.814 45 A HN 0.262 nan 8.150 nan 0.000 0.446 46 V N -0.294 119.700 119.914 0.134 0.000 2.237 46 V HA -0.301 3.813 4.120 -0.010 0.000 0.245 46 V C 2.680 178.869 176.094 0.160 0.000 1.046 46 V CA 2.291 64.713 62.300 0.204 0.000 1.007 46 V CB -1.027 30.934 31.823 0.230 0.000 0.638 46 V HN 0.694 nan 8.190 nan 0.000 0.445 47 Q N -0.356 119.516 119.800 0.121 0.000 2.234 47 Q HA -0.258 4.076 4.340 -0.010 0.000 0.206 47 Q C 2.188 178.191 176.000 0.005 0.000 0.980 47 Q CA 1.919 57.771 55.803 0.081 0.000 0.869 47 Q CB -0.583 28.193 28.738 0.064 0.000 0.912 47 Q HN 0.813 nan 8.270 nan 0.000 0.436 48 H N -1.240 117.750 119.070 -0.134 0.000 2.357 48 H HA -0.130 4.420 4.556 -0.010 0.000 0.301 48 H C 1.299 176.385 175.328 -0.402 0.000 1.082 48 H CA 1.787 57.675 56.048 -0.268 0.000 1.342 48 H CB 0.219 29.771 29.762 -0.349 0.000 1.389 48 H HN 0.478 nan 8.280 nan 0.000 0.511 49 H N -1.012 117.846 119.070 -0.354 0.000 2.465 49 H HA 0.030 4.580 4.556 -0.010 0.000 0.289 49 H C -0.098 174.696 175.328 -0.889 0.000 1.022 49 H CA 0.491 56.084 56.048 -0.757 0.000 1.340 49 H CB 0.185 29.300 29.762 -1.078 0.000 1.437 49 H HN 0.154 nan 8.280 nan 0.000 0.539 50 F N 0.532 120.503 119.950 0.035 0.000 2.499 50 F HA 0.199 4.720 4.527 -0.009 0.000 0.333 50 F C 1.302 177.106 175.800 0.007 0.000 1.138 50 F CA -0.842 57.169 58.000 0.018 0.000 0.945 50 F CB 1.662 40.697 39.000 0.059 0.000 1.181 50 F HN -0.136 nan 8.300 nan 0.000 0.435 51 S N -0.241 115.541 115.700 0.137 0.000 2.428 51 S HA 0.000 4.464 4.470 -0.010 0.000 0.230 51 S C 0.761 175.412 174.600 0.084 0.000 1.014 51 S CA 0.891 59.134 58.200 0.072 0.000 0.957 51 S CB -0.561 62.655 63.200 0.027 0.000 0.784 51 S HN 0.710 nan 8.310 nan 0.000 0.499 52 T N -1.798 112.822 114.554 0.110 0.000 2.916 52 T HA 0.516 4.860 4.350 -0.010 0.000 0.292 52 T C 0.344 175.085 174.700 0.067 0.000 1.055 52 T CA -0.972 61.167 62.100 0.065 0.000 1.009 52 T CB 2.230 71.113 68.868 0.025 0.000 1.118 52 T HN 0.024 nan 8.240 nan 0.000 0.497 53 K N 0.565 120.968 120.400 0.005 0.000 2.074 53 K HA -0.238 4.075 4.320 -0.010 0.000 0.209 53 K C 1.610 178.129 176.600 -0.135 0.000 1.048 53 K CA 2.331 58.586 56.287 -0.052 0.000 0.926 53 K CB -0.446 31.966 32.500 -0.147 0.000 0.713 53 K HN 0.782 nan 8.250 nan 0.000 0.444 54 D N 0.352 120.662 120.400 -0.151 0.000 2.144 54 D HA -0.119 4.515 4.640 -0.010 0.000 0.199 54 D C 0.643 176.949 176.300 0.011 0.000 0.984 54 D CA 0.725 54.650 54.000 -0.124 0.000 0.834 54 D CB 0.169 40.914 40.800 -0.091 0.000 0.955 54 D HN 0.292 nan 8.370 nan 0.000 0.465 58 A N 0.283 123.186 122.820 0.138 0.000 1.898 58 A HA -0.141 4.173 4.320 -0.010 0.000 0.216 58 A C 1.985 179.542 177.584 -0.046 0.000 1.181 58 A CA 1.896 53.938 52.037 0.008 0.000 0.620 58 A CB -1.145 17.887 19.000 0.052 0.000 0.819 58 A HN 0.330 nan 8.150 nan 0.000 0.442 59 F N 1.048 120.932 119.950 -0.109 0.000 2.134 59 F HA -0.103 4.419 4.527 -0.009 0.000 0.299 59 F C 2.518 178.253 175.800 -0.108 0.000 1.097 59 F CA 1.183 59.140 58.000 -0.072 0.000 1.264 59 F CB -0.416 38.588 39.000 0.006 0.000 1.001 59 F HN 0.249 nan 8.300 nan 0.000 0.479 60 A N 0.138 122.883 122.820 -0.125 0.000 1.902 60 A HA -0.174 4.140 4.320 -0.010 0.000 0.217 60 A C 2.099 179.475 177.584 -0.348 0.000 1.181 60 A CA 1.730 53.668 52.037 -0.165 0.000 0.623 60 A CB -1.255 17.752 19.000 0.011 0.000 0.818 60 A HN 0.476 nan 8.150 nan 0.000 0.443 61 L N -0.073 120.789 121.223 -0.601 0.000 2.046 61 L HA -0.117 4.217 4.340 -0.010 0.000 0.208 61 L C 2.430 179.039 176.870 -0.436 0.000 1.077 61 L CA 1.856 56.225 54.840 -0.784 0.000 0.747 61 L CB -0.626 40.825 42.059 -1.013 0.000 0.896 61 L HN 0.339 nan 8.230 nan 0.000 0.432 62 R N -1.288 118.984 120.500 -0.381 0.000 2.091 62 R HA -0.143 4.191 4.340 -0.010 0.000 0.238 62 R C 2.054 178.149 176.300 -0.341 0.000 1.136 62 R CA 1.865 57.777 56.100 -0.315 0.000 0.959 62 R CB -0.813 29.314 30.300 -0.288 0.000 0.856 62 R HN 0.422 nan 8.270 nan 0.000 0.437 63 T N 1.841 116.121 114.554 -0.458 0.000 2.708 63 T HA -0.121 4.223 4.350 -0.010 0.000 0.266 63 T C 1.830 176.377 174.700 -0.254 0.000 1.037 63 T CA 0.962 62.833 62.100 -0.381 0.000 1.146 63 T CB -0.153 68.464 68.868 -0.418 0.000 0.865 63 T HN 0.183 nan 8.240 nan 0.000 0.435 64 L N 0.966 122.049 121.223 -0.233 0.000 2.017 64 L HA -0.097 4.237 4.340 -0.010 0.000 0.208 64 L C 2.476 179.259 176.870 -0.145 0.000 1.073 64 L CA 1.209 55.944 54.840 -0.175 0.000 0.745 64 L CB -0.348 41.662 42.059 -0.081 0.000 0.894 64 L HN 0.091 nan 8.230 nan 0.000 0.432 65 V N 0.178 119.999 119.914 -0.155 0.000 2.287 65 V HA -0.329 3.785 4.120 -0.010 0.000 0.248 65 V C 2.168 178.200 176.094 -0.102 0.000 1.053 65 V CA 2.142 64.373 62.300 -0.114 0.000 1.027 65 V CB -0.709 31.044 31.823 -0.117 0.000 0.646 65 V HN 0.509 nan 8.190 nan 0.000 0.447 66 D N -0.264 120.062 120.400 -0.124 0.000 2.123 66 D HA -0.139 4.495 4.640 -0.010 0.000 0.196 66 D C 2.269 178.514 176.300 -0.091 0.000 0.992 66 D CA 0.974 54.913 54.000 -0.101 0.000 0.833 66 D CB -0.240 40.491 40.800 -0.114 0.000 0.954 66 D HN 0.282 nan 8.370 nan 0.000 0.455 67 K N 0.430 120.763 120.400 -0.111 0.000 2.057 67 K HA -0.091 4.223 4.320 -0.010 0.000 0.207 67 K C 2.144 178.695 176.600 -0.082 0.000 1.049 67 K CA 0.233 56.458 56.287 -0.104 0.000 0.931 67 K CB -0.776 31.639 32.500 -0.142 0.000 0.714 67 K HN 0.191 nan 8.250 nan 0.000 0.440 68 L N 1.384 122.560 121.223 -0.079 0.000 2.012 68 L HA -0.136 4.198 4.340 -0.010 0.000 0.210 68 L C 2.084 178.927 176.870 -0.045 0.000 1.073 68 L CA 1.510 56.317 54.840 -0.055 0.000 0.748 68 L CB -0.572 41.459 42.059 -0.047 0.000 0.891 68 L HN 0.066 nan 8.230 nan 0.000 0.431 69 L N -0.457 120.738 121.223 -0.045 0.000 2.083 69 L HA -0.168 4.165 4.340 -0.010 0.000 0.209 69 L C 2.688 179.539 176.870 -0.031 0.000 1.083 69 L CA 1.116 55.935 54.840 -0.034 0.000 0.752 69 L CB -1.024 41.016 42.059 -0.031 0.000 0.899 69 L HN 0.407 nan 8.230 nan 0.000 0.433 70 A N -0.125 122.673 122.820 -0.037 0.000 1.969 70 A HA -0.208 4.106 4.320 -0.010 0.000 0.218 70 A C 2.432 180.000 177.584 -0.027 0.000 1.169 70 A CA 1.497 53.515 52.037 -0.032 0.000 0.635 70 A CB -0.438 18.540 19.000 -0.037 0.000 0.810 70 A HN 0.300 nan 8.150 nan 0.000 0.445 71 R N -0.505 119.977 120.500 -0.031 0.000 2.057 71 R HA 0.045 4.379 4.340 -0.010 0.000 0.229 71 R C 2.049 178.338 176.300 -0.018 0.000 1.136 71 R CA 1.190 57.275 56.100 -0.025 0.000 0.952 71 R CB -0.414 29.869 30.300 -0.029 0.000 0.848 71 R HN 0.524 nan 8.270 nan 0.000 0.430 72 L N 0.482 121.692 121.223 -0.021 0.000 2.021 72 L HA -0.291 4.043 4.340 -0.010 0.000 0.215 72 L C 2.586 179.448 176.870 -0.012 0.000 1.074 72 L CA 1.920 56.750 54.840 -0.017 0.000 0.760 72 L CB -0.808 41.237 42.059 -0.022 0.000 0.889 72 L HN 0.378 nan 8.230 nan 0.000 0.433 73 S N -0.180 115.512 115.700 -0.014 0.000 2.419 73 S HA -0.221 4.243 4.470 -0.010 0.000 0.233 73 S C 1.757 176.353 174.600 -0.006 0.000 1.016 73 S CA 1.265 59.459 58.200 -0.010 0.000 0.974 73 S CB -0.314 62.880 63.200 -0.011 0.000 0.786 73 S HN 0.718 nan 8.310 nan 0.000 0.492 74 E N 1.404 121.600 120.200 -0.006 0.000 2.051 74 E HA -0.085 4.259 4.350 -0.010 0.000 0.189 74 E C 2.144 178.747 176.600 0.003 0.000 0.979 74 E CA 1.381 57.780 56.400 -0.002 0.000 0.803 74 E CB -0.588 29.110 29.700 -0.003 0.000 0.761 74 E HN 0.579 nan 8.360 nan 0.000 0.451 75 V N -0.716 119.201 119.914 0.006 0.000 3.052 75 V HA 0.052 4.166 4.120 -0.010 0.000 0.254 75 V C 1.140 177.245 176.094 0.017 0.000 1.100 75 V CA 1.139 63.449 62.300 0.016 0.000 1.112 75 V CB -0.371 31.465 31.823 0.021 0.000 0.738 75 V HN 0.214 nan 8.190 nan 0.000 0.469 76 E N 1.273 121.478 120.200 0.008 0.000 2.490 76 E HA 0.315 4.659 4.350 -0.010 0.000 0.232 76 E C 0.101 176.703 176.600 0.004 0.000 1.091 76 E CA -0.337 56.067 56.400 0.007 0.000 1.050 76 E CB 0.058 29.758 29.700 -0.001 0.000 1.342 76 E HN 0.311 nan 8.360 nan 0.000 0.454 77 R N 2.048 122.552 120.500 0.007 0.000 2.997 77 R HA 0.296 4.630 4.340 -0.010 0.000 0.358 77 R C 0.201 176.503 176.300 0.003 0.000 1.191 77 R CA 0.358 56.460 56.100 0.004 0.000 1.113 77 R CB 0.678 30.980 30.300 0.004 0.000 1.433 77 R HN 0.650 nan 8.270 nan 0.000 0.584 78 G N -0.250 108.551 108.800 0.003 0.000 2.615 78 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.218 78 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.218 78 G C 0.380 175.282 174.900 0.003 0.000 1.339 78 G CA -0.189 44.912 45.100 0.002 0.000 0.884 78 G HN 0.665 nan 8.290 nan 0.000 0.559 79 G N -0.167 108.634 108.800 0.001 0.000 2.594 79 G HA2 0.037 3.991 3.960 -0.010 0.000 0.297 79 G HA3 0.037 3.991 3.960 -0.010 0.000 0.297 79 G C 0.240 175.141 174.900 0.002 0.000 1.273 79 G CA 1.567 46.668 45.100 0.001 0.000 0.974 79 G HN 2.307 nan 8.290 nan 0.000 0.552 80 D N 1.909 122.309 120.400 0.001 0.000 2.472 80 D HA 0.331 4.965 4.640 -0.010 0.000 0.248 80 D C 0.009 176.313 176.300 0.007 0.000 1.174 80 D CA -0.399 53.601 54.000 0.001 0.000 0.883 80 D CB 0.972 41.769 40.800 -0.004 0.000 1.149 80 D HN 0.121 nan 8.370 nan 0.000 0.488 81 P HA -0.179 nan 4.420 nan 0.000 0.215 81 P C 1.057 178.371 177.300 0.024 0.000 1.157 81 P CA 1.248 64.355 63.100 0.011 0.000 0.863 81 P CB -0.032 31.671 31.700 0.005 0.000 0.787 82 A N 1.220 124.053 122.820 0.022 0.000 1.908 82 A HA -0.243 4.071 4.320 -0.010 0.000 0.218 82 A C 2.437 180.063 177.584 0.069 0.000 1.181 82 A CA 2.633 54.693 52.037 0.038 0.000 0.627 82 A CB -1.241 17.768 19.000 0.015 0.000 0.818 82 A HN 0.274 nan 8.150 nan 0.000 0.445 83 R N -0.240 120.283 120.500 0.039 0.000 2.092 83 R HA 0.173 4.507 4.340 -0.010 0.000 0.231 83 R C 2.051 178.410 176.300 0.098 0.000 1.119 83 R CA 1.722 57.850 56.100 0.046 0.000 0.970 83 R CB -0.727 29.573 30.300 -0.000 0.000 0.864 83 R HN 0.281 nan 8.270 nan 0.000 0.440 84 A N 1.454 124.313 122.820 0.065 0.000 1.898 84 A HA 0.017 4.331 4.320 -0.010 0.000 0.216 84 A C 2.280 179.904 177.584 0.066 0.000 1.181 84 A CA 1.243 53.314 52.037 0.057 0.000 0.620 84 A CB -0.559 18.459 19.000 0.029 0.000 0.819 84 A HN 0.329 nan 8.150 nan 0.000 0.442 85 L N -2.112 119.151 121.223 0.066 0.000 2.083 85 L HA -0.149 4.185 4.340 -0.010 0.000 0.209 85 L C 2.465 179.374 176.870 0.065 0.000 1.083 85 L CA 1.562 56.431 54.840 0.048 0.000 0.752 85 L CB -0.465 41.618 42.059 0.040 0.000 0.899 85 L HN 0.539 nan 8.230 nan 0.000 0.433 86 F N 0.574 120.513 119.950 -0.018 0.000 2.084 86 F HA -0.228 4.289 4.527 -0.018 0.000 0.296 86 F C 2.512 178.306 175.800 -0.010 0.000 1.111 86 F CA 1.405 59.396 58.000 -0.016 0.000 1.224 86 F CB -0.184 38.806 39.000 -0.016 0.000 0.991 86 F HN -0.003 nan 8.300 nan 0.000 0.471 87 A N 0.829 123.825 122.820 0.293 0.000 1.917 87 A HA 0.003 4.317 4.320 -0.010 0.000 0.219 87 A C 1.731 179.326 177.584 0.019 0.000 1.182 87 A CA 1.264 53.403 52.037 0.169 0.000 0.633 87 A CB -1.603 17.478 19.000 0.134 0.000 0.819 87 A HN 0.495 nan 8.150 nan 0.000 0.448 91 Q N 1.641 121.386 119.800 -0.093 0.000 2.291 91 Q HA 0.274 4.608 4.340 -0.010 0.000 0.205 91 Q C 1.786 177.764 176.000 -0.037 0.000 0.970 91 Q CA 1.172 56.948 55.803 -0.045 0.000 0.876 91 Q CB -0.527 28.190 28.738 -0.035 0.000 0.935 91 Q HN 0.698 nan 8.270 nan 0.000 0.455 92 L N -0.239 120.952 121.223 -0.055 0.000 2.567 92 L HA 0.146 4.480 4.340 -0.010 0.000 0.225 92 L C 0.529 177.379 176.870 -0.033 0.000 1.119 92 L CA -0.021 54.797 54.840 -0.036 0.000 0.871 92 L CB 0.134 42.166 42.059 -0.045 0.000 1.036 92 L HN 0.036 nan 8.230 nan 0.000 0.459 93 L N 1.355 122.549 121.223 -0.049 0.000 2.322 93 L HA 0.332 4.666 4.340 -0.010 0.000 0.279 93 L C -1.978 174.891 176.870 -0.003 0.000 1.036 93 L CA -1.810 53.008 54.840 -0.036 0.000 0.807 93 L CB 1.293 43.313 42.059 -0.064 0.000 1.226 93 L HN -0.230 nan 8.230 nan 0.000 0.433 94 P HA 0.104 nan 4.420 nan 0.000 0.237 94 P C 0.401 177.728 177.300 0.045 0.000 1.788 94 P CA 0.136 63.255 63.100 0.032 0.000 1.061 94 P CB 0.092 31.807 31.700 0.025 0.000 1.967 95 L N 0.546 121.795 121.223 0.043 0.000 2.554 95 L HA 0.133 4.467 4.340 -0.010 0.000 0.225 95 L C 0.649 177.553 176.870 0.058 0.000 1.104 95 L CA 0.533 55.407 54.840 0.057 0.000 0.866 95 L CB -0.099 41.993 42.059 0.055 0.000 1.047 95 L HN 0.262 nan 8.230 nan 0.000 0.468 96 D N -3.376 117.055 120.400 0.051 0.000 2.626 96 D HA 0.074 4.708 4.640 -0.010 0.000 0.278 96 D C 0.489 176.820 176.300 0.051 0.000 1.211 96 D CA -0.614 53.415 54.000 0.049 0.000 0.903 96 D CB 0.950 41.778 40.800 0.047 0.000 1.408 96 D HN -0.236 nan 8.370 nan 0.000 0.454 97 E N 0.465 120.694 120.200 0.049 0.000 2.085 97 E HA -0.178 4.166 4.350 -0.010 0.000 0.194 97 E C 1.865 178.509 176.600 0.075 0.000 0.994 97 E CA 2.350 58.782 56.400 0.054 0.000 0.801 97 E CB -0.643 29.084 29.700 0.047 0.000 0.743 97 E HN 0.517 nan 8.360 nan 0.000 0.453 98 A N 0.545 123.410 122.820 0.075 0.000 1.883 98 A HA -0.175 4.139 4.320 -0.010 0.000 0.217 98 A C 2.292 179.946 177.584 0.116 0.000 1.186 98 A CA 1.819 53.914 52.037 0.096 0.000 0.624 98 A CB -0.475 18.562 19.000 0.062 0.000 0.822 98 A HN 0.231 nan 8.150 nan 0.000 0.444 99 R N -0.926 119.623 120.500 0.082 0.000 2.193 99 R HA -0.012 4.322 4.340 -0.010 0.000 0.213 99 R C 2.537 178.889 176.300 0.086 0.000 1.055 99 R CA 0.958 57.105 56.100 0.077 0.000 0.995 99 R CB -0.199 30.128 30.300 0.045 0.000 0.893 99 R HN 0.586 nan 8.270 nan 0.000 0.459 100 S N 0.854 116.601 115.700 0.078 0.000 2.356 100 S HA -0.136 4.328 4.470 -0.010 0.000 0.223 100 S C 1.893 176.551 174.600 0.096 0.000 1.032 100 S CA 1.061 59.301 58.200 0.067 0.000 1.005 100 S CB 0.063 63.290 63.200 0.045 0.000 0.867 100 S HN 0.257 nan 8.310 nan 0.000 0.449 101 R N 0.613 121.184 120.500 0.119 0.000 2.083 101 R HA -0.073 4.261 4.340 -0.010 0.000 0.237 101 R C 2.499 178.891 176.300 0.153 0.000 1.137 101 R CA 1.873 58.037 56.100 0.107 0.000 0.951 101 R CB -0.420 29.968 30.300 0.148 0.000 0.851 101 R HN 0.593 nan 8.270 nan 0.000 0.434 102 E N 0.485 120.889 120.200 0.340 0.000 2.058 102 E HA -0.196 4.148 4.350 -0.010 0.000 0.194 102 E C 2.085 178.809 176.600 0.207 0.000 0.997 102 E CA 1.291 57.922 56.400 0.385 0.000 0.801 102 E CB -0.158 29.682 29.700 0.234 0.000 0.746 102 E HN 0.369 nan 8.360 nan 0.000 0.450 103 A N 0.981 123.883 122.820 0.137 0.000 1.902 103 A HA -0.262 4.052 4.320 -0.010 0.000 0.217 103 A C 1.994 179.644 177.584 0.111 0.000 1.181 103 A CA 1.839 53.933 52.037 0.095 0.000 0.623 103 A CB -0.906 18.127 19.000 0.055 0.000 0.818 103 A HN 0.433 nan 8.150 nan 0.000 0.443 104 H N -0.648 118.408 119.070 -0.023 0.000 2.319 104 H HA -0.051 4.498 4.556 -0.011 0.000 0.299 104 H C 0.704 175.972 175.328 -0.100 0.000 1.092 104 H CA 1.119 57.123 56.048 -0.073 0.000 1.302 104 H CB -0.056 29.641 29.762 -0.109 0.000 1.373 104 H HN 0.280 nan 8.280 nan 0.000 0.497 108 A N -0.155 122.637 122.820 -0.046 0.000 1.883 108 A HA 0.092 4.406 4.320 -0.010 0.000 0.217 108 A C 1.780 179.288 177.584 -0.127 0.000 1.186 108 A CA 1.998 53.946 52.037 -0.149 0.000 0.624 108 A CB -0.845 17.938 19.000 -0.362 0.000 0.822 108 A HN 0.648 nan 8.150 nan 0.000 0.444 109 F N 0.215 120.152 119.950 -0.021 0.000 2.171 109 F HA -0.109 4.411 4.527 -0.012 0.000 0.300 109 F C 2.776 178.590 175.800 0.023 0.000 1.090 109 F CA 0.855 58.863 58.000 0.012 0.000 1.293 109 F CB -0.643 38.355 39.000 -0.003 0.000 1.013 109 F HN 0.262 nan 8.300 nan 0.000 0.486 110 A N -0.431 122.499 122.820 0.183 0.000 1.930 110 A HA -0.094 4.219 4.320 -0.010 0.000 0.217 110 A C 2.348 179.981 177.584 0.081 0.000 1.175 110 A CA 1.763 53.868 52.037 0.113 0.000 0.627 110 A CB -1.098 17.949 19.000 0.079 0.000 0.815 110 A HN 0.184 nan 8.150 nan 0.000 0.443 111 V N -0.283 119.668 119.914 0.062 0.000 2.379 111 V HA -0.153 3.961 4.120 -0.010 0.000 0.245 111 V C 2.581 178.706 176.094 0.052 0.000 1.044 111 V CA 2.075 64.400 62.300 0.042 0.000 1.036 111 V CB -0.725 31.110 31.823 0.021 0.000 0.664 111 V HN 0.588 nan 8.190 nan 0.000 0.453 112 R N 1.255 121.799 120.500 0.073 0.000 2.152 112 R HA -0.038 4.296 4.340 -0.010 0.000 0.232 112 R C 2.074 178.436 176.300 0.103 0.000 1.117 112 R CA 1.479 57.636 56.100 0.095 0.000 0.981 112 R CB -0.831 29.562 30.300 0.156 0.000 0.870 112 R HN 0.453 nan 8.270 nan 0.000 0.451 113 A N 0.279 123.168 122.820 0.115 0.000 2.024 113 A HA -0.099 4.215 4.320 -0.010 0.000 0.220 113 A C 2.313 179.929 177.584 0.053 0.000 1.164 113 A CA 1.569 53.658 52.037 0.086 0.000 0.643 113 A CB -0.919 18.130 19.000 0.081 0.000 0.806 113 A HN 0.463 nan 8.150 nan 0.000 0.451 114 A N -0.434 122.412 122.820 0.044 0.000 1.997 114 A HA -0.154 4.160 4.320 -0.010 0.000 0.221 114 A C 2.194 179.791 177.584 0.021 0.000 1.172 114 A CA 2.522 54.575 52.037 0.028 0.000 0.645 114 A CB -0.915 18.099 19.000 0.023 0.000 0.813 114 A HN 0.969 nan 8.150 nan 0.000 0.454 115 T N -4.965 109.602 114.554 0.022 0.000 3.040 115 T HA 0.393 4.737 4.350 -0.010 0.000 0.266 115 T C 0.301 175.004 174.700 0.006 0.000 1.005 115 T CA 0.589 62.695 62.100 0.009 0.000 0.906 115 T CB 0.032 68.900 68.868 -0.001 0.000 1.082 115 T HN 0.375 nan 8.240 nan 0.000 0.531 116 S N 1.705 117.419 115.700 0.022 0.000 2.745 116 S HA 0.513 4.977 4.470 -0.010 0.000 0.283 116 S C -2.342 172.275 174.600 0.028 0.000 1.170 116 S CA -1.319 56.894 58.200 0.022 0.000 1.119 116 S CB 1.671 64.897 63.200 0.042 0.000 1.035 116 S HN -0.084 nan 8.310 nan 0.000 0.483 117 P HA -0.138 nan 4.420 nan 0.000 0.216 117 P C 1.694 179.003 177.300 0.015 0.000 1.150 117 P CA 1.379 64.487 63.100 0.013 0.000 0.837 117 P CB 0.043 31.747 31.700 0.006 0.000 0.786 118 S N -0.660 115.051 115.700 0.019 0.000 2.356 118 S HA -0.128 4.336 4.470 -0.010 0.000 0.223 118 S C 1.966 176.576 174.600 0.017 0.000 1.032 118 S CA 1.136 59.347 58.200 0.018 0.000 1.005 118 S CB -1.676 61.539 63.200 0.026 0.000 0.867 118 S HN 0.071 nan 8.310 nan 0.000 0.449 119 L N 1.563 122.810 121.223 0.041 0.000 2.046 119 L HA -0.023 4.311 4.340 -0.010 0.000 0.208 119 L C 3.235 180.127 176.870 0.036 0.000 1.077 119 L CA 1.157 56.026 54.840 0.049 0.000 0.747 119 L CB -0.952 41.196 42.059 0.149 0.000 0.896 119 L HN 0.468 nan 8.230 nan 0.000 0.432 120 A N 0.077 122.921 122.820 0.040 0.000 1.908 120 A HA -0.263 4.051 4.320 -0.010 0.000 0.218 120 A C 2.208 179.800 177.584 0.014 0.000 1.181 120 A CA 2.047 54.102 52.037 0.030 0.000 0.627 120 A CB -0.440 18.576 19.000 0.027 0.000 0.818 120 A HN 0.407 nan 8.150 nan 0.000 0.445 121 E N 0.201 120.404 120.200 0.005 0.000 2.072 121 E HA -0.086 4.258 4.350 -0.010 0.000 0.190 121 E C 1.677 178.268 176.600 -0.015 0.000 0.982 121 E CA 1.214 57.610 56.400 -0.007 0.000 0.803 121 E CB -0.411 29.282 29.700 -0.012 0.000 0.755 121 E HN 0.622 nan 8.360 nan 0.000 0.453 122 I N 0.258 120.815 120.570 -0.022 0.000 2.163 122 I HA -0.278 3.886 4.170 -0.010 0.000 0.243 122 I C 2.739 178.838 176.117 -0.030 0.000 1.085 122 I CA 1.485 62.760 61.300 -0.042 0.000 1.347 122 I CB -0.297 37.654 38.000 -0.081 0.000 1.044 122 I HN 0.106 nan 8.210 nan 0.000 0.408 123 R N 0.931 121.421 120.500 -0.016 0.000 2.081 123 R HA -0.206 4.128 4.340 -0.010 0.000 0.235 123 R C 2.543 178.855 176.300 0.021 0.000 1.131 123 R CA 1.530 57.633 56.100 0.004 0.000 0.960 123 R CB -0.235 30.080 30.300 0.025 0.000 0.856 123 R HN 0.216 nan 8.270 nan 0.000 0.436 124 R N 0.690 121.203 120.500 0.022 0.000 2.073 124 R HA -0.138 4.196 4.340 -0.010 0.000 0.234 124 R C 1.879 178.217 176.300 0.062 0.000 1.134 124 R CA 1.841 57.965 56.100 0.039 0.000 0.952 124 R CB -0.043 30.268 30.300 0.019 0.000 0.850 124 R HN 0.188 nan 8.270 nan 0.000 0.433 125 K N -0.677 119.739 120.400 0.027 0.000 2.097 125 K HA -0.069 4.245 4.320 -0.010 0.000 0.205 125 K C 2.033 178.690 176.600 0.096 0.000 1.050 125 K CA 1.830 58.139 56.287 0.038 0.000 0.938 125 K CB -0.060 32.432 32.500 -0.013 0.000 0.718 125 K HN 0.240 nan 8.250 nan 0.000 0.442 126 T N 2.143 116.726 114.554 0.050 0.000 2.708 126 T HA -0.106 4.238 4.350 -0.010 0.000 0.266 126 T C 1.910 176.644 174.700 0.056 0.000 1.037 126 T CA 1.065 63.187 62.100 0.037 0.000 1.146 126 T CB -0.169 68.698 68.868 -0.001 0.000 0.865 126 T HN 0.106 nan 8.240 nan 0.000 0.435 127 L N -0.225 121.037 121.223 0.066 0.000 2.056 127 L HA -0.004 4.330 4.340 -0.010 0.000 0.207 127 L C 2.258 179.176 176.870 0.079 0.000 1.078 127 L CA 1.245 56.118 54.840 0.055 0.000 0.749 127 L CB -0.547 41.544 42.059 0.054 0.000 0.901 127 L HN 0.203 nan 8.230 nan 0.000 0.433 128 F N 0.741 120.683 119.950 -0.013 0.000 2.126 128 F HA -0.271 4.254 4.527 -0.004 0.000 0.299 128 F C 2.459 178.252 175.800 -0.013 0.000 1.096 128 F CA 2.115 60.108 58.000 -0.012 0.000 1.255 128 F CB -0.298 38.695 39.000 -0.010 0.000 0.997 128 F HN -0.056 nan 8.300 nan 0.000 0.479 129 T N 1.308 115.969 114.554 0.178 0.000 2.708 129 T HA -0.170 4.174 4.350 -0.010 0.000 0.266 129 T C 2.060 176.738 174.700 -0.037 0.000 1.037 129 T CA 2.029 64.177 62.100 0.080 0.000 1.146 129 T CB -0.436 68.491 68.868 0.099 0.000 0.865 129 T HN 0.259 nan 8.240 nan 0.000 0.435 130 I N 0.294 120.847 120.570 -0.029 0.000 2.252 130 I HA -0.110 4.054 4.170 -0.010 0.000 0.245 130 I C 2.838 178.904 176.117 -0.085 0.000 1.102 130 I CA 1.146 62.418 61.300 -0.047 0.000 1.385 130 I CB -0.316 37.665 38.000 -0.031 0.000 1.064 130 I HN 0.075 nan 8.210 nan 0.000 0.414 131 R N 0.284 120.716 120.500 -0.113 0.000 2.091 131 R HA -0.152 4.182 4.340 -0.010 0.000 0.238 131 R C 2.333 178.511 176.300 -0.204 0.000 1.136 131 R CA 2.059 58.071 56.100 -0.147 0.000 0.959 131 R CB -0.277 29.924 30.300 -0.165 0.000 0.856 131 R HN 0.313 nan 8.270 nan 0.000 0.437 132 T N -0.791 113.579 114.554 -0.306 0.000 2.777 132 T HA -0.085 4.259 4.350 -0.010 0.000 0.266 132 T C 1.703 176.309 174.700 -0.157 0.000 1.040 132 T CA 1.298 63.215 62.100 -0.305 0.000 1.141 132 T CB -0.439 68.170 68.868 -0.432 0.000 0.868 132 T HN 0.535 nan 8.240 nan 0.000 0.444 133 G N 1.546 110.276 108.800 -0.117 0.000 2.446 133 G HA2 -0.147 3.807 3.960 -0.010 0.000 0.217 133 G HA3 -0.147 3.807 3.960 -0.010 0.000 0.217 133 G C 1.496 176.359 174.900 -0.062 0.000 1.168 133 G CA 0.554 45.612 45.100 -0.070 0.000 0.771 133 G HN 0.434 nan 8.290 nan 0.000 0.551 134 L N 0.682 121.864 121.223 -0.068 0.000 2.012 134 L HA -0.118 4.216 4.340 -0.010 0.000 0.210 134 L C 3.227 180.064 176.870 -0.056 0.000 1.073 134 L CA 1.366 56.173 54.840 -0.055 0.000 0.748 134 L CB -0.499 41.526 42.059 -0.057 0.000 0.891 134 L HN 0.181 nan 8.230 nan 0.000 0.431 135 S N -0.152 115.502 115.700 -0.076 0.000 2.370 135 S HA -0.202 4.261 4.470 -0.010 0.000 0.226 135 S C 2.174 176.741 174.600 -0.055 0.000 1.033 135 S CA 1.282 59.440 58.200 -0.071 0.000 1.011 135 S CB -0.322 62.820 63.200 -0.097 0.000 0.852 135 S HN 0.514 nan 8.310 nan 0.000 0.457 136 A N 1.032 123.818 122.820 -0.057 0.000 1.898 136 A HA -0.031 4.283 4.320 -0.010 0.000 0.216 136 A C 2.339 179.905 177.584 -0.029 0.000 1.181 136 A CA 1.420 53.432 52.037 -0.041 0.000 0.620 136 A CB -0.889 18.087 19.000 -0.039 0.000 0.819 136 A HN 0.337 nan 8.150 nan 0.000 0.442 137 V N 0.265 120.161 119.914 -0.029 0.000 2.287 137 V HA -0.281 3.833 4.120 -0.010 0.000 0.248 137 V C 2.574 178.657 176.094 -0.018 0.000 1.053 137 V CA 2.128 64.416 62.300 -0.020 0.000 1.027 137 V CB -0.780 31.032 31.823 -0.018 0.000 0.646 137 V HN 0.579 nan 8.190 nan 0.000 0.447 138 L N -0.903 120.306 121.223 -0.022 0.000 2.093 138 L HA -0.124 4.210 4.340 -0.010 0.000 0.208 138 L C 2.329 179.188 176.870 -0.018 0.000 1.085 138 L CA 1.413 56.242 54.840 -0.019 0.000 0.755 138 L CB -0.490 41.556 42.059 -0.022 0.000 0.904 138 L HN 0.269 nan 8.230 nan 0.000 0.435 139 I N 0.093 120.650 120.570 -0.021 0.000 2.315 139 I HA -0.180 3.984 4.170 -0.010 0.000 0.248 139 I C 2.569 178.677 176.117 -0.014 0.000 1.117 139 I CA 1.377 62.666 61.300 -0.018 0.000 1.404 139 I CB -0.719 37.269 38.000 -0.021 0.000 1.071 139 I HN 0.254 nan 8.210 nan 0.000 0.419 140 G N 1.487 110.278 108.800 -0.014 0.000 2.470 140 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.220 140 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.220 140 G C 1.461 176.356 174.900 -0.008 0.000 1.121 140 G CA 0.704 45.797 45.100 -0.010 0.000 0.766 140 G HN 0.634 nan 8.290 nan 0.000 0.553 141 I N -3.566 116.999 120.570 -0.009 0.000 3.941 141 I HA 0.519 4.683 4.170 -0.010 0.000 0.335 141 I C 1.192 177.305 176.117 -0.007 0.000 1.402 141 I CA 0.175 61.471 61.300 -0.007 0.000 1.112 141 I CB 0.192 38.189 38.000 -0.006 0.000 1.043 141 I HN 0.099 nan 8.210 nan 0.000 0.395 142 G N 1.983 110.778 108.800 -0.008 0.000 2.198 142 G HA2 -0.238 3.716 3.960 -0.010 0.000 0.257 142 G HA3 -0.238 3.716 3.960 -0.010 0.000 0.257 142 G C 0.099 174.995 174.900 -0.008 0.000 1.042 142 G CA 0.351 45.447 45.100 -0.007 0.000 0.791 142 G HN 0.473 nan 8.290 nan 0.000 0.502 143 T N 2.144 116.692 114.554 -0.009 0.000 2.888 143 T HA 0.424 4.768 4.350 -0.010 0.000 0.301 143 T C -1.704 172.990 174.700 -0.010 0.000 1.001 143 T CA -0.305 61.789 62.100 -0.010 0.000 1.147 143 T CB 1.265 70.126 68.868 -0.012 0.000 0.931 143 T HN 0.186 nan 8.240 nan 0.000 0.541 144 P HA 0.071 nan 4.420 nan 0.000 0.266 144 P C 0.285 177.579 177.300 -0.009 0.000 1.195 144 P CA 0.009 63.104 63.100 -0.008 0.000 0.768 144 P CB 0.255 31.951 31.700 -0.006 0.000 0.838 145 E N 0.983 121.177 120.200 -0.009 0.000 2.269 145 E HA -0.313 4.031 4.350 -0.010 0.000 0.223 145 E C 1.098 177.689 176.600 -0.015 0.000 1.244 145 E CA 0.626 57.020 56.400 -0.010 0.000 0.713 145 E CB -1.285 28.410 29.700 -0.008 0.000 1.178 145 E HN 0.605 nan 8.360 nan 0.000 0.370 146 A N 0.588 123.398 122.820 -0.017 0.000 1.892 146 A HA -0.265 4.049 4.320 -0.010 0.000 0.218 146 A C 2.036 179.603 177.584 -0.029 0.000 1.188 146 A CA 1.953 53.977 52.037 -0.022 0.000 0.631 146 A CB -0.184 18.802 19.000 -0.024 0.000 0.822 146 A HN 0.435 nan 8.150 nan 0.000 0.447 147 E N -1.303 118.878 120.200 -0.031 0.000 2.072 147 E HA -0.100 4.244 4.350 -0.010 0.000 0.191 147 E C 2.133 178.712 176.600 -0.036 0.000 0.985 147 E CA 1.510 57.885 56.400 -0.042 0.000 0.801 147 E CB -0.225 29.450 29.700 -0.041 0.000 0.750 147 E HN 0.589 nan 8.360 nan 0.000 0.452 148 T N 0.517 115.057 114.554 -0.024 0.000 2.777 148 T HA -0.099 4.245 4.350 -0.010 0.000 0.266 148 T C 1.770 176.459 174.700 -0.019 0.000 1.040 148 T CA 0.938 63.027 62.100 -0.018 0.000 1.141 148 T CB -0.083 68.779 68.868 -0.011 0.000 0.868 148 T HN 0.086 nan 8.240 nan 0.000 0.444 149 R N 0.822 121.310 120.500 -0.020 0.000 2.092 149 R HA 0.051 4.385 4.340 -0.010 0.000 0.231 149 R C 2.799 179.083 176.300 -0.025 0.000 1.119 149 R CA 1.144 57.232 56.100 -0.020 0.000 0.970 149 R CB -0.425 29.865 30.300 -0.017 0.000 0.864 149 R HN 0.343 nan 8.270 nan 0.000 0.440 150 A N 1.468 124.268 122.820 -0.033 0.000 1.883 150 A HA -0.176 4.138 4.320 -0.010 0.000 0.217 150 A C 2.411 179.970 177.584 -0.042 0.000 1.186 150 A CA 1.826 53.837 52.037 -0.042 0.000 0.624 150 A CB -0.785 18.180 19.000 -0.057 0.000 0.822 150 A HN 0.398 nan 8.150 nan 0.000 0.444 151 A N -0.398 122.398 122.820 -0.040 0.000 1.917 151 A HA -0.134 4.180 4.320 -0.010 0.000 0.219 151 A C 2.219 179.789 177.584 -0.022 0.000 1.182 151 A CA 1.722 53.741 52.037 -0.031 0.000 0.633 151 A CB -0.662 18.324 19.000 -0.023 0.000 0.819 151 A HN 0.496 nan 8.150 nan 0.000 0.448 152 L N -1.336 119.875 121.223 -0.020 0.000 2.056 152 L HA -0.154 4.180 4.340 -0.010 0.000 0.207 152 L C 2.550 179.408 176.870 -0.020 0.000 1.078 152 L CA 1.081 55.912 54.840 -0.016 0.000 0.749 152 L CB -0.500 41.551 42.059 -0.012 0.000 0.901 152 L HN 0.475 nan 8.230 nan 0.000 0.433 153 L N -0.170 121.038 121.223 -0.025 0.000 1.990 153 L HA -0.252 4.082 4.340 -0.010 0.000 0.213 153 L C 2.347 179.196 176.870 -0.035 0.000 1.072 153 L CA 1.815 56.636 54.840 -0.031 0.000 0.755 153 L CB -0.667 41.372 42.059 -0.033 0.000 0.889 153 L HN 0.123 nan 8.230 nan 0.000 0.432 154 L N -0.169 121.034 121.223 -0.034 0.000 2.017 154 L HA -0.081 4.253 4.340 -0.010 0.000 0.208 154 L C 2.535 179.390 176.870 -0.025 0.000 1.073 154 L CA 2.144 56.964 54.840 -0.033 0.000 0.745 154 L CB -1.297 40.742 42.059 -0.032 0.000 0.894 154 L HN 0.328 nan 8.230 nan 0.000 0.432 155 A N -1.723 121.086 122.820 -0.019 0.000 1.908 155 A HA -0.222 4.092 4.320 -0.010 0.000 0.218 155 A C 2.267 179.841 177.584 -0.015 0.000 1.181 155 A CA 2.419 54.449 52.037 -0.012 0.000 0.627 155 A CB -1.198 17.798 19.000 -0.007 0.000 0.818 155 A HN 0.517 nan 8.150 nan 0.000 0.445 156 T N -0.549 113.994 114.554 -0.018 0.000 2.777 156 T HA -0.080 4.264 4.350 -0.010 0.000 0.266 156 T C 1.891 176.575 174.700 -0.026 0.000 1.040 156 T CA 1.401 63.492 62.100 -0.016 0.000 1.141 156 T CB -0.386 68.473 68.868 -0.014 0.000 0.868 156 T HN 0.145 nan 8.240 nan 0.000 0.444 157 V N 2.124 122.015 119.914 -0.038 0.000 2.287 157 V HA -0.199 3.915 4.120 -0.010 0.000 0.248 157 V C 2.386 178.452 176.094 -0.045 0.000 1.053 157 V CA 1.837 64.106 62.300 -0.051 0.000 1.027 157 V CB -0.625 31.157 31.823 -0.068 0.000 0.646 157 V HN 0.401 nan 8.190 nan 0.000 0.447 158 D N 0.625 121.005 120.400 -0.034 0.000 2.116 158 D HA -0.152 4.482 4.640 -0.010 0.000 0.193 158 D C 2.185 178.464 176.300 -0.035 0.000 0.998 158 D CA 1.777 55.761 54.000 -0.026 0.000 0.836 158 D CB -0.730 40.062 40.800 -0.013 0.000 0.951 158 D HN 0.474 nan 8.370 nan 0.000 0.449 159 G N 0.389 109.168 108.800 -0.034 0.000 2.418 159 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.217 159 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.217 159 G C 1.793 176.642 174.900 -0.085 0.000 1.158 159 G CA 0.216 45.289 45.100 -0.044 0.000 0.771 159 G HN 0.253 nan 8.290 nan 0.000 0.545 160 L N 0.506 121.682 121.223 -0.078 0.000 2.046 160 L HA -0.068 4.266 4.340 -0.010 0.000 0.208 160 L C 3.403 180.159 176.870 -0.190 0.000 1.077 160 L CA 1.030 55.797 54.840 -0.122 0.000 0.747 160 L CB -0.300 41.737 42.059 -0.037 0.000 0.896 160 L HN 0.330 nan 8.230 nan 0.000 0.432 161 A N -0.280 122.473 122.820 -0.112 0.000 1.877 161 A HA -0.229 4.085 4.320 -0.010 0.000 0.216 161 A C 2.154 179.670 177.584 -0.114 0.000 1.186 161 A CA 1.598 53.580 52.037 -0.090 0.000 0.620 161 A CB -0.691 18.283 19.000 -0.043 0.000 0.822 161 A HN 0.312 nan 8.150 nan 0.000 0.443 162 L N 0.297 121.458 121.223 -0.103 0.000 1.994 162 L HA -0.190 4.144 4.340 -0.010 0.000 0.208 162 L C 1.761 178.535 176.870 -0.159 0.000 1.071 162 L CA 2.645 57.429 54.840 -0.094 0.000 0.745 162 L CB -0.779 41.244 42.059 -0.059 0.000 0.892 162 L HN 0.362 nan 8.230 nan 0.000 0.431 163 D N -0.120 120.133 120.400 -0.246 0.000 2.133 163 D HA -0.228 4.406 4.640 -0.010 0.000 0.195 163 D C 2.138 178.116 176.300 -0.536 0.000 0.997 163 D CA 1.707 55.471 54.000 -0.394 0.000 0.840 163 D CB -0.300 40.162 40.800 -0.562 0.000 0.947 163 D HN 0.538 nan 8.370 nan 0.000 0.452 164 A N 0.884 123.357 122.820 -0.578 0.000 1.897 164 A HA -0.077 4.237 4.320 -0.010 0.000 0.215 164 A C 2.346 179.864 177.584 -0.109 0.000 1.181 164 A CA 1.209 53.043 52.037 -0.339 0.000 0.620 164 A CB -0.755 18.141 19.000 -0.175 0.000 0.821 164 A HN 0.411 nan 8.150 nan 0.000 0.443 165 I N -2.554 117.947 120.570 -0.115 0.000 2.286 165 I HA -0.014 4.150 4.170 -0.010 0.000 0.248 165 I C 2.040 178.098 176.117 -0.099 0.000 1.115 165 I CA 1.627 62.871 61.300 -0.094 0.000 1.392 165 I CB -0.687 37.255 38.000 -0.097 0.000 1.065 165 I HN 0.138 nan 8.210 nan 0.000 0.418 166 G N 0.198 108.946 108.800 -0.087 0.000 2.683 166 G HA2 0.102 4.056 3.960 -0.010 0.000 0.213 166 G HA3 0.102 4.056 3.960 -0.010 0.000 0.213 166 G C 0.623 175.511 174.900 -0.020 0.000 1.142 166 G CA 0.315 45.378 45.100 -0.062 0.000 0.793 166 G HN 0.440 nan 8.290 nan 0.000 0.534 167 S N 0.764 116.474 115.700 0.017 0.000 2.204 167 S HA 0.321 4.785 4.470 -0.010 0.000 0.147 167 S C -2.157 172.539 174.600 0.160 0.000 1.711 167 S CA -0.702 57.554 58.200 0.094 0.000 1.274 167 S CB 2.002 65.301 63.200 0.165 0.000 1.257 167 S HN -0.023 nan 8.310 nan 0.000 0.404 168 P HA -0.080 nan 4.420 nan 0.000 0.216 168 P C 1.546 178.896 177.300 0.084 0.000 1.150 168 P CA 0.934 64.090 63.100 0.094 0.000 0.837 168 P CB 0.146 31.869 31.700 0.037 0.000 0.786 169 A N -0.598 122.244 122.820 0.037 0.000 1.972 169 A HA -0.143 4.171 4.320 -0.010 0.000 0.219 169 A C 2.121 179.658 177.584 -0.078 0.000 1.169 169 A CA 1.315 53.344 52.037 -0.012 0.000 0.635 169 A CB -1.602 17.384 19.000 -0.024 0.000 0.810 169 A HN 0.159 nan 8.150 nan 0.000 0.446 170 L N -2.486 118.685 121.223 -0.087 0.000 2.395 170 L HA -0.017 4.317 4.340 -0.010 0.000 0.218 170 L C 0.215 176.654 176.870 -0.719 0.000 1.130 170 L CA 0.595 55.207 54.840 -0.380 0.000 0.826 170 L CB -0.023 41.816 42.059 -0.367 0.000 0.941 170 L HN 0.503 nan 8.230 nan 0.000 0.451 171 Y N -0.641 119.617 120.300 -0.070 0.000 2.473 171 Y HA 0.285 4.826 4.550 -0.015 0.000 0.345 171 Y C -2.157 173.795 175.900 0.088 0.000 0.932 171 Y CA -2.502 55.630 58.100 0.054 0.000 1.124 171 Y CB 0.027 38.540 38.460 0.088 0.000 1.162 171 Y HN -0.039 nan 8.280 nan 0.000 0.629 172 P HA 0.092 nan 4.420 nan 0.000 0.271 172 P C -2.271 175.140 177.300 0.185 0.000 1.233 172 P CA -1.306 61.874 63.100 0.133 0.000 0.789 172 P CB 1.388 33.136 31.700 0.080 0.000 0.951 173 P HA -0.177 nan 4.420 nan 0.000 0.216 173 P C 1.227 178.623 177.300 0.160 0.000 1.150 173 P CA 1.705 64.889 63.100 0.139 0.000 0.837 173 P CB -0.045 31.717 31.700 0.103 0.000 0.786 174 E N -2.023 118.267 120.200 0.151 0.000 2.106 174 E HA -0.203 4.141 4.350 -0.010 0.000 0.192 174 E C 1.879 178.594 176.600 0.192 0.000 0.984 174 E CA 0.928 57.416 56.400 0.147 0.000 0.806 174 E CB -0.978 28.786 29.700 0.106 0.000 0.750 174 E HN 0.338 nan 8.360 nan 0.000 0.458 175 Y N 0.935 121.291 120.300 0.094 0.000 2.163 175 Y HA -0.136 4.412 4.550 -0.004 0.000 0.288 175 Y C 1.784 177.784 175.900 0.167 0.000 1.136 175 Y CA 1.318 59.486 58.100 0.112 0.000 1.147 175 Y CB -0.122 38.363 38.460 0.041 0.000 0.987 175 Y HN -0.037 nan 8.280 nan 0.000 0.509 176 L N -0.045 121.327 121.223 0.248 0.000 2.042 176 L HA -0.264 4.070 4.340 -0.010 0.000 0.210 176 L C 2.362 179.274 176.870 0.071 0.000 1.076 176 L CA 1.910 56.844 54.840 0.157 0.000 0.749 176 L CB -0.547 41.614 42.059 0.170 0.000 0.893 176 L HN 0.296 nan 8.230 nan 0.000 0.432 177 E N -1.090 119.198 120.200 0.147 0.000 2.047 177 E HA -0.272 4.072 4.350 -0.010 0.000 0.191 177 E C 2.080 178.839 176.600 0.265 0.000 0.987 177 E CA 1.332 57.905 56.400 0.288 0.000 0.799 177 E CB -0.154 29.758 29.700 0.352 0.000 0.752 177 E HN 0.480 nan 8.360 nan 0.000 0.449 178 H N 0.650 119.740 119.070 0.032 0.000 2.319 178 H HA -0.067 4.490 4.556 0.002 0.000 0.299 178 H C 1.867 177.133 175.328 -0.103 0.000 1.092 178 H CA 1.936 57.953 56.048 -0.052 0.000 1.302 178 H CB -0.201 29.479 29.762 -0.137 0.000 1.373 178 H HN 0.153 nan 8.280 nan 0.000 0.497 179 A N 0.463 123.117 122.820 -0.278 0.000 1.902 179 A HA -0.122 4.192 4.320 -0.010 0.000 0.217 179 A C 2.409 179.901 177.584 -0.153 0.000 1.181 179 A CA 1.601 53.465 52.037 -0.288 0.000 0.623 179 A CB -0.960 17.899 19.000 -0.236 0.000 0.818 179 A HN 0.472 nan 8.150 nan 0.000 0.443 180 L N 0.094 121.275 121.223 -0.071 0.000 2.046 180 L HA -0.163 4.171 4.340 -0.010 0.000 0.208 180 L C 1.685 178.587 176.870 0.053 0.000 1.077 180 L CA 2.453 57.263 54.840 -0.050 0.000 0.747 180 L CB -0.774 41.172 42.059 -0.187 0.000 0.896 180 L HN 0.329 nan 8.230 nan 0.000 0.432 181 D N -0.329 120.153 120.400 0.137 0.000 2.104 181 D HA -0.196 4.438 4.640 -0.010 0.000 0.194 181 D C 2.287 178.554 176.300 -0.054 0.000 0.994 181 D CA 1.531 55.581 54.000 0.084 0.000 0.830 181 D CB -0.068 40.729 40.800 -0.005 0.000 0.959 181 D HN 0.264 nan 8.370 nan 0.000 0.452 182 I N 0.666 121.122 120.570 -0.192 0.000 2.179 182 I HA -0.239 3.925 4.170 -0.010 0.000 0.242 182 I C 2.446 178.509 176.117 -0.090 0.000 1.088 182 I CA 1.058 62.249 61.300 -0.183 0.000 1.357 182 I CB -1.224 36.604 38.000 -0.287 0.000 1.051 182 I HN 0.054 nan 8.210 nan 0.000 0.409 183 Q N 1.146 120.900 119.800 -0.075 0.000 2.061 183 Q HA -0.170 4.164 4.340 -0.010 0.000 0.204 183 Q C 2.185 178.170 176.000 -0.023 0.000 0.984 183 Q CA 1.818 57.596 55.803 -0.042 0.000 0.846 183 Q CB -0.387 28.327 28.738 -0.040 0.000 0.902 183 Q HN 0.529 nan 8.270 nan 0.000 0.421 184 I N 0.048 120.615 120.570 -0.006 0.000 2.179 184 I HA -0.153 4.011 4.170 -0.010 0.000 0.242 184 I C 1.523 177.642 176.117 0.002 0.000 1.088 184 I CA 0.651 61.959 61.300 0.013 0.000 1.357 184 I CB -0.894 37.142 38.000 0.061 0.000 1.051 184 I HN 0.281 nan 8.210 nan 0.000 0.409 188 L N 1.961 123.181 121.223 -0.006 0.000 2.554 188 L HA 0.116 4.450 4.340 -0.010 0.000 0.226 188 L C 0.685 177.552 176.870 -0.005 0.000 1.137 188 L CA 0.403 55.240 54.840 -0.005 0.000 0.863 188 L CB -0.230 41.827 42.059 -0.002 0.000 0.985 188 L HN 0.237 nan 8.230 nan 0.000 0.451 189 Q N 0.904 120.701 119.800 -0.006 0.000 2.255 189 Q HA 0.096 4.430 4.340 -0.010 0.000 0.280 189 Q C 1.181 177.178 176.000 -0.005 0.000 1.068 189 Q CA 1.132 56.932 55.803 -0.005 0.000 0.911 189 Q CB 0.770 29.505 28.738 -0.005 0.000 1.157 189 Q HN 0.455 nan 8.270 nan 0.000 0.380 190 G N 1.709 110.506 108.800 -0.004 0.000 2.195 190 G HA2 -0.272 3.682 3.960 -0.010 0.000 0.246 190 G HA3 -0.272 3.682 3.960 -0.010 0.000 0.246 190 G C 0.354 175.251 174.900 -0.005 0.000 0.984 190 G CA 0.070 45.167 45.100 -0.004 0.000 0.633 190 G HN 0.872 nan 8.290 nan 0.000 0.525 191 A N 0.474 123.291 122.820 -0.005 0.000 2.272 191 A HA 0.623 4.937 4.320 -0.010 0.000 0.275 191 A C 0.219 177.800 177.584 -0.005 0.000 1.096 191 A CA 0.402 52.435 52.037 -0.005 0.000 0.822 191 A CB 0.403 19.400 19.000 -0.006 0.000 1.088 191 A HN 0.774 nan 8.150 nan 0.000 0.495 192 D N 0.493 120.890 120.400 -0.005 0.000 2.363 192 D HA 0.449 5.083 4.640 -0.010 0.000 0.258 192 D C -0.762 175.535 176.300 -0.004 0.000 1.259 192 D CA -0.109 53.888 54.000 -0.004 0.000 0.921 192 D CB 0.461 41.259 40.800 -0.004 0.000 1.201 192 D HN 0.178 nan 8.370 nan 0.000 0.524 193 V N 0.000 119.912 119.914 -0.004 0.000 2.409 193 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 193 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 193 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556