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 1vi1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRIAVDAXG GDHAPKAVID GVIKGIEAFD DLHITLVGDK TTIESHLTTT DATA SEQUENCE SDRITVLHAD EVIEPTDEPV RAVRRKKNSS XVLXAQEVAE NRADACISAG DATA SEQUENCE NTGALXTAGL FIVGRIKGID RPALAPTLPT VSGDGFLLLD VGANVDAKPE DATA SEQUENCE HLVQYAIXGS VYSQQVRGVT SPRVGLLNVG TEDKKGNELT KQTFQILKET DATA SEQUENCE ANINFIGNVE ARDLLDDVAD VVVTDGFTGN VTLKTLEGSA LSIFKXXRDV DATA SEQUENCE XTSTLXXXXX XXVLKPKLKE XKXKXEYSNY GGASLFGLKA PVIKAHGSSD DATA SEQUENCE SNAVFRAIRQ AREXVSQNVA ALIQEEVKEE KTDE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.595 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.208 58.200 0.013 0.000 1.107 0 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 1 L N 1.708 122.934 121.223 0.005 0.000 2.540 1 L HA 0.876 5.216 4.340 0.000 0.000 0.256 1 L C -1.216 175.657 176.870 0.006 0.000 1.001 1 L CA -0.207 54.629 54.840 -0.007 0.000 0.843 1 L CB 2.054 44.112 42.059 -0.003 0.000 1.436 1 L HN 0.996 nan 8.230 nan 0.000 0.410 2 R N 3.381 123.878 120.500 -0.005 0.000 2.536 2 R HA 0.727 5.067 4.340 0.000 0.000 0.269 2 R C -2.145 174.166 176.300 0.019 0.000 1.113 2 R CA -0.502 55.610 56.100 0.020 0.000 0.948 2 R CB 1.367 31.641 30.300 -0.042 0.000 1.237 2 R HN 0.692 nan 8.270 nan 0.000 0.441 3 I N 3.387 123.982 120.570 0.041 0.000 2.466 3 I HA 0.465 4.635 4.170 0.000 0.000 0.289 3 I C -0.191 175.947 176.117 0.035 0.000 1.026 3 I CA -1.071 60.246 61.300 0.029 0.000 1.078 3 I CB 2.110 40.127 38.000 0.029 0.000 1.249 3 I HN 0.739 nan 8.210 nan 0.000 0.429 4 A N 6.784 129.618 122.820 0.023 0.000 2.276 4 A HA 0.692 5.013 4.320 0.000 0.000 0.300 4 A C -0.461 177.136 177.584 0.021 0.000 1.235 4 A CA -0.350 51.702 52.037 0.024 0.000 0.867 4 A CB 0.606 19.616 19.000 0.017 0.000 1.137 4 A HN 0.464 nan 8.150 nan 0.000 0.527 5 V N 2.824 122.754 119.914 0.027 0.000 2.555 5 V HA 0.260 4.380 4.120 0.000 0.000 0.302 5 V C -0.344 175.761 176.094 0.018 0.000 1.038 5 V CA -0.774 61.540 62.300 0.023 0.000 0.887 5 V CB 1.860 33.704 31.823 0.034 0.000 0.991 5 V HN 0.924 nan 8.190 nan 0.000 0.434 6 D N 3.196 123.602 120.400 0.010 0.000 2.325 6 D HA 0.528 5.168 4.640 0.000 0.000 0.251 6 D C 0.192 176.494 176.300 0.004 0.000 1.196 6 D CA 0.198 54.201 54.000 0.004 0.000 0.866 6 D CB 1.599 42.396 40.800 -0.004 0.000 1.101 6 D HN 0.761 nan 8.370 nan 0.000 0.476 10 G N -0.160 108.629 108.800 -0.019 0.000 2.675 10 G HA2 0.178 4.138 3.960 0.000 0.000 0.686 10 G HA3 0.178 4.138 3.960 0.000 0.000 0.686 10 G C 0.212 175.073 174.900 -0.066 0.000 1.215 10 G CA 0.444 45.532 45.100 -0.018 0.000 0.777 10 G HN 0.768 nan 8.290 nan 0.000 0.638 11 D N 0.159 120.470 120.400 -0.149 0.000 2.087 11 D HA -0.098 4.542 4.640 0.000 0.000 0.192 11 D C 1.952 178.047 176.300 -0.342 0.000 0.993 11 D CA 1.952 55.754 54.000 -0.330 0.000 0.828 11 D CB -0.131 40.271 40.800 -0.664 0.000 0.968 11 D HN 0.642 nan 8.370 nan 0.000 0.448 12 H N 0.045 119.128 119.070 0.023 0.000 2.548 12 H HA 0.402 4.958 4.556 0.000 0.000 0.265 12 H C 1.054 176.391 175.328 0.015 0.000 0.969 12 H CA 0.328 56.391 56.048 0.024 0.000 1.155 12 H CB -0.043 29.738 29.762 0.031 0.000 1.394 12 H HN 0.036 nan 8.280 nan 0.000 0.570 13 A N 2.252 125.120 122.820 0.079 0.000 2.256 13 A HA 0.171 4.492 4.320 0.000 0.000 0.276 13 A C -0.694 176.868 177.584 -0.037 0.000 1.259 13 A CA -0.846 51.200 52.037 0.015 0.000 0.813 13 A CB -0.217 18.779 19.000 -0.006 0.000 1.200 13 A HN 0.069 nan 8.150 nan 0.000 0.506 14 P HA -0.054 nan 4.420 nan 0.000 0.223 14 P C 1.154 178.340 177.300 -0.190 0.000 1.151 14 P CA 1.098 64.077 63.100 -0.202 0.000 0.787 14 P CB 0.032 31.526 31.700 -0.342 0.000 0.788 15 K N 0.567 120.857 120.400 -0.183 0.000 2.015 15 K HA -0.240 4.080 4.320 0.000 0.000 0.220 15 K C 2.111 178.743 176.600 0.052 0.000 1.055 15 K CA 2.189 58.496 56.287 0.034 0.000 0.951 15 K CB -0.888 31.728 32.500 0.193 0.000 0.725 15 K HN 0.005 nan 8.250 nan 0.000 0.449 16 A N 0.176 123.037 122.820 0.068 0.000 1.917 16 A HA -0.181 4.139 4.320 0.000 0.000 0.219 16 A C 2.304 179.928 177.584 0.066 0.000 1.182 16 A CA 2.116 54.198 52.037 0.074 0.000 0.633 16 A CB -0.834 18.231 19.000 0.109 0.000 0.819 16 A HN 0.210 nan 8.150 nan 0.000 0.448 17 V N 0.220 120.164 119.914 0.049 0.000 2.295 17 V HA -0.275 3.845 4.120 0.000 0.000 0.246 17 V C 2.401 178.523 176.094 0.047 0.000 1.049 17 V CA 2.162 64.489 62.300 0.046 0.000 1.024 17 V CB -0.743 31.094 31.823 0.023 0.000 0.648 17 V HN 0.609 nan 8.190 nan 0.000 0.447 18 I N 0.026 120.612 120.570 0.026 0.000 2.493 18 I HA -0.175 3.995 4.170 0.000 0.000 0.254 18 I C 2.050 178.204 176.117 0.061 0.000 1.160 18 I CA 1.242 62.567 61.300 0.041 0.000 1.445 18 I CB -0.510 37.510 38.000 0.034 0.000 1.086 18 I HN 0.283 nan 8.210 nan 0.000 0.433 19 D N 1.119 121.557 120.400 0.063 0.000 2.183 19 D HA -0.069 4.571 4.640 0.000 0.000 0.203 19 D C 2.289 178.630 176.300 0.068 0.000 0.969 19 D CA 1.423 55.458 54.000 0.057 0.000 0.842 19 D CB -0.261 40.568 40.800 0.048 0.000 0.957 19 D HN 0.389 nan 8.370 nan 0.000 0.484 20 G N 0.759 109.615 108.800 0.094 0.000 2.394 20 G HA2 -0.166 3.794 3.960 0.000 0.000 0.215 20 G HA3 -0.166 3.794 3.960 0.000 0.000 0.215 20 G C 1.875 176.883 174.900 0.180 0.000 1.165 20 G CA 0.398 45.590 45.100 0.153 0.000 0.784 20 G HN 0.188 nan 8.290 nan 0.000 0.535 21 V N 1.339 121.330 119.914 0.128 0.000 2.287 21 V HA -0.191 3.929 4.120 0.000 0.000 0.248 21 V C 2.796 178.961 176.094 0.119 0.000 1.053 21 V CA 1.644 64.018 62.300 0.124 0.000 1.027 21 V CB -0.354 31.521 31.823 0.087 0.000 0.646 21 V HN 0.405 nan 8.190 nan 0.000 0.447 22 I N -0.662 119.957 120.570 0.083 0.000 2.361 22 I HA -0.191 3.979 4.170 0.000 0.000 0.251 22 I C 2.465 178.604 176.117 0.036 0.000 1.133 22 I CA 1.215 62.546 61.300 0.050 0.000 1.413 22 I CB -0.432 37.587 38.000 0.031 0.000 1.073 22 I HN 0.250 nan 8.210 nan 0.000 0.424 23 K N 0.793 121.220 120.400 0.044 0.000 2.283 23 K HA -0.041 4.279 4.320 0.000 0.000 0.202 23 K C 1.971 178.603 176.600 0.053 0.000 1.048 23 K CA 1.228 57.483 56.287 -0.053 0.000 0.948 23 K CB -0.341 32.052 32.500 -0.178 0.000 0.742 23 K HN 0.414 nan 8.250 nan 0.000 0.458 24 G N 1.402 110.380 108.800 0.296 0.000 2.603 24 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 24 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 24 G C 1.554 176.579 174.900 0.207 0.000 1.140 24 G CA 0.100 45.434 45.100 0.390 0.000 0.800 24 G HN 0.350 nan 8.290 nan 0.000 0.533 25 I N -2.016 118.629 120.570 0.125 0.000 2.761 25 I HA 0.211 4.381 4.170 0.000 0.000 0.261 25 I C 2.005 178.133 176.117 0.019 0.000 1.198 25 I CA 0.876 62.225 61.300 0.082 0.000 1.482 25 I CB -0.049 37.981 38.000 0.049 0.000 1.100 25 I HN 0.029 nan 8.210 nan 0.000 0.445 26 E N 1.805 121.987 120.200 -0.030 0.000 2.230 26 E HA 0.067 4.417 4.350 0.000 0.000 0.192 26 E C 2.239 178.759 176.600 -0.134 0.000 0.987 26 E CA 0.927 57.282 56.400 -0.075 0.000 0.841 26 E CB 0.053 29.694 29.700 -0.099 0.000 0.783 26 E HN 0.645 nan 8.360 nan 0.000 0.481 27 A N 0.355 123.026 122.820 -0.249 0.000 2.169 27 A HA 0.146 4.466 4.320 0.000 0.000 0.210 27 A C 0.089 177.398 177.584 -0.457 0.000 1.168 27 A CA 0.107 51.874 52.037 -0.450 0.000 0.813 27 A CB 0.342 18.903 19.000 -0.732 0.000 0.861 27 A HN 0.070 nan 8.150 nan 0.000 0.481 28 F N 0.616 120.630 119.950 0.105 0.000 2.513 28 F HA 0.324 4.851 4.527 0.000 0.000 0.358 28 F C 0.157 175.989 175.800 0.052 0.000 1.118 28 F CA -1.889 56.158 58.000 0.079 0.000 1.037 28 F CB 1.028 40.079 39.000 0.085 0.000 1.276 28 F HN 0.064 nan 8.300 nan 0.000 0.446 29 D N 1.087 121.600 120.400 0.188 0.000 2.310 29 D HA -0.140 4.500 4.640 0.000 0.000 0.212 29 D C 1.237 177.603 176.300 0.110 0.000 0.965 29 D CA 1.344 55.409 54.000 0.108 0.000 0.879 29 D CB 0.159 41.005 40.800 0.076 0.000 0.921 29 D HN 0.565 nan 8.370 nan 0.000 0.510 30 D N 0.160 120.649 120.400 0.148 0.000 2.349 30 D HA -0.022 4.618 4.640 0.000 0.000 0.214 30 D C 0.743 177.168 176.300 0.207 0.000 1.063 30 D CA -0.374 53.716 54.000 0.151 0.000 0.847 30 D CB -0.176 40.687 40.800 0.105 0.000 0.933 30 D HN 0.073 nan 8.370 nan 0.000 0.513 31 L N 1.399 122.742 121.223 0.200 0.000 2.326 31 L HA 0.415 4.755 4.340 0.000 0.000 0.278 31 L C -1.256 175.745 176.870 0.218 0.000 1.092 31 L CA -0.289 54.677 54.840 0.209 0.000 0.810 31 L CB 0.936 43.126 42.059 0.219 0.000 1.153 31 L HN -0.102 nan 8.230 nan 0.000 0.439 32 H N 4.689 123.794 119.070 0.058 0.000 2.690 32 H HA 0.698 5.254 4.556 0.000 0.000 0.368 32 H C -0.804 174.553 175.328 0.048 0.000 1.150 32 H CA -0.492 55.585 56.048 0.050 0.000 1.174 32 H CB 1.826 31.609 29.762 0.035 0.000 1.684 32 H HN 0.581 nan 8.280 nan 0.000 0.538 33 I N 1.143 121.810 120.570 0.161 0.000 2.647 33 I HA 0.243 4.413 4.170 0.000 0.000 0.295 33 I C -0.516 175.654 176.117 0.088 0.000 1.078 33 I CA -0.608 60.758 61.300 0.109 0.000 1.048 33 I CB 2.458 40.514 38.000 0.093 0.000 1.239 33 I HN 0.517 nan 8.210 nan 0.000 0.421 34 T N 6.572 121.167 114.554 0.068 0.000 2.853 34 T HA 0.431 4.781 4.350 0.000 0.000 0.317 34 T C -0.085 174.644 174.700 0.048 0.000 1.059 34 T CA -0.370 61.764 62.100 0.056 0.000 0.954 34 T CB 0.181 69.076 68.868 0.045 0.000 0.994 34 T HN 0.253 nan 8.240 nan 0.000 0.479 35 L N 4.053 125.305 121.223 0.048 0.000 2.361 35 L HA 0.333 4.673 4.340 0.000 0.000 0.278 35 L C -0.177 176.718 176.870 0.041 0.000 1.113 35 L CA -0.451 54.414 54.840 0.041 0.000 0.849 35 L CB 0.633 42.716 42.059 0.040 0.000 1.155 35 L HN 0.334 nan 8.230 nan 0.000 0.452 36 V N 3.927 123.861 119.914 0.032 0.000 2.357 36 V HA 0.870 4.990 4.120 0.000 0.000 0.284 36 V C 0.505 176.617 176.094 0.030 0.000 1.018 36 V CA -0.108 62.212 62.300 0.032 0.000 0.841 36 V CB 0.887 32.723 31.823 0.021 0.000 0.991 36 V HN 1.012 nan 8.190 nan 0.000 0.437 37 G N 3.782 112.612 108.800 0.050 0.000 2.393 37 G HA2 0.273 4.233 3.960 0.000 0.000 0.264 37 G HA3 0.273 4.233 3.960 0.000 0.000 0.264 37 G C -1.654 173.320 174.900 0.123 0.000 1.221 37 G CA -0.662 44.469 45.100 0.052 0.000 0.912 37 G HN 0.571 nan 8.290 nan 0.000 0.483 38 D N 0.015 120.486 120.400 0.118 0.000 2.336 38 D HA 0.412 5.052 4.640 0.000 0.000 0.249 38 D C 1.458 177.835 176.300 0.130 0.000 1.213 38 D CA -0.279 53.839 54.000 0.196 0.000 0.870 38 D CB 1.511 42.387 40.800 0.127 0.000 1.076 38 D HN 0.499 nan 8.370 nan 0.000 0.483 39 K N 2.154 122.614 120.400 0.101 0.000 2.052 39 K HA -0.252 4.069 4.320 0.000 0.000 0.215 39 K C 1.433 178.005 176.600 -0.046 0.000 1.053 39 K CA 2.292 58.537 56.287 -0.071 0.000 0.934 39 K CB -0.627 31.677 32.500 -0.325 0.000 0.717 39 K HN 0.473 nan 8.250 nan 0.000 0.450 40 T N 0.067 114.588 114.554 -0.056 0.000 2.643 40 T HA -0.130 4.220 4.350 0.000 0.000 0.264 40 T C 1.759 176.485 174.700 0.044 0.000 1.045 40 T CA 2.239 64.333 62.100 -0.010 0.000 1.155 40 T CB -0.767 68.097 68.868 -0.008 0.000 0.863 40 T HN 0.460 nan 8.240 nan 0.000 0.420 41 T N 2.050 116.643 114.554 0.064 0.000 2.685 41 T HA -0.195 4.155 4.350 0.000 0.000 0.268 41 T C 2.280 177.066 174.700 0.143 0.000 1.034 41 T CA 1.877 64.042 62.100 0.108 0.000 1.149 41 T CB -1.106 67.805 68.868 0.072 0.000 0.860 41 T HN 0.514 nan 8.240 nan 0.000 0.449 42 I N 1.464 122.080 120.570 0.077 0.000 2.315 42 I HA -0.033 4.137 4.170 0.000 0.000 0.248 42 I C 2.368 178.553 176.117 0.113 0.000 1.117 42 I CA 1.994 63.330 61.300 0.061 0.000 1.404 42 I CB -1.226 36.797 38.000 0.039 0.000 1.071 42 I HN 0.401 nan 8.210 nan 0.000 0.419 43 E N 0.784 121.037 120.200 0.089 0.000 2.150 43 E HA -0.137 4.213 4.350 0.000 0.000 0.193 43 E C 2.293 178.943 176.600 0.084 0.000 0.985 43 E CA 1.391 57.832 56.400 0.069 0.000 0.814 43 E CB -0.135 29.584 29.700 0.032 0.000 0.752 43 E HN 0.755 nan 8.360 nan 0.000 0.466 44 S N 0.162 115.931 115.700 0.115 0.000 2.660 44 S HA -0.057 4.413 4.470 0.000 0.000 0.228 44 S C 0.582 175.150 174.600 -0.053 0.000 0.966 44 S CA 0.596 58.818 58.200 0.037 0.000 0.940 44 S CB -0.136 63.077 63.200 0.021 0.000 0.773 44 S HN 0.334 nan 8.310 nan 0.000 0.535 45 H N 0.161 119.239 119.070 0.013 0.000 3.241 45 H HA 0.389 4.945 4.556 0.000 0.000 0.260 45 H C 0.160 175.496 175.328 0.014 0.000 1.084 45 H CA -0.303 55.754 56.048 0.015 0.000 1.203 45 H CB 0.486 30.261 29.762 0.022 0.000 1.524 45 H HN 0.325 nan 8.280 nan 0.000 0.521 46 L N 0.027 121.321 121.223 0.117 0.000 2.349 46 L HA 0.570 4.910 4.340 0.000 0.000 0.278 46 L C 0.700 177.592 176.870 0.036 0.000 0.996 46 L CA -0.581 54.300 54.840 0.069 0.000 0.825 46 L CB 2.160 44.257 42.059 0.064 0.000 1.243 46 L HN 0.071 nan 8.230 nan 0.000 0.412 47 T N -0.612 113.955 114.554 0.022 0.000 2.837 47 T HA -0.023 4.327 4.350 0.000 0.000 0.242 47 T C 0.930 175.635 174.700 0.007 0.000 1.044 47 T CA 0.923 63.028 62.100 0.008 0.000 1.202 47 T CB -0.880 67.987 68.868 -0.000 0.000 0.905 47 T HN 0.735 nan 8.240 nan 0.000 0.413 48 T N 3.280 117.837 114.554 0.005 0.000 2.734 48 T HA 0.256 4.606 4.350 0.000 0.000 0.269 48 T C -0.055 174.647 174.700 0.005 0.000 0.964 48 T CA -0.420 61.681 62.100 0.002 0.000 1.226 48 T CB -0.900 67.966 68.868 -0.003 0.000 0.910 48 T HN 0.440 nan 8.240 nan 0.000 0.534 49 T N 4.024 118.580 114.554 0.004 0.000 2.834 49 T HA 0.410 4.760 4.350 0.000 0.000 0.298 49 T C 0.685 175.385 174.700 0.001 0.000 0.966 49 T CA -0.804 61.299 62.100 0.006 0.000 1.141 49 T CB 0.295 69.167 68.868 0.006 0.000 0.905 49 T HN 0.821 nan 8.240 nan 0.000 0.535 50 S N 1.538 117.239 115.700 0.001 0.000 2.566 50 S HA 0.414 4.884 4.470 0.000 0.000 0.298 50 S C 0.173 174.767 174.600 -0.010 0.000 1.083 50 S CA -1.090 57.105 58.200 -0.010 0.000 0.978 50 S CB 1.773 64.963 63.200 -0.017 0.000 1.073 50 S HN 0.587 nan 8.310 nan 0.000 0.491 51 D N 0.415 120.802 120.400 -0.021 0.000 2.349 51 D HA 0.041 4.681 4.640 0.000 0.000 0.224 51 D C 1.072 177.346 176.300 -0.043 0.000 1.029 51 D CA 0.422 54.413 54.000 -0.015 0.000 0.879 51 D CB 0.104 40.899 40.800 -0.008 0.000 0.906 51 D HN 0.494 nan 8.370 nan 0.000 0.528 52 R N 0.035 120.481 120.500 -0.091 0.000 2.334 52 R HA 0.270 4.611 4.340 0.000 0.000 0.216 52 R C 0.588 176.869 176.300 -0.032 0.000 0.905 52 R CA 0.116 56.112 56.100 -0.174 0.000 1.064 52 R CB 0.927 31.067 30.300 -0.266 0.000 1.046 52 R HN 0.060 nan 8.270 nan 0.000 0.508 53 I N 1.509 122.082 120.570 0.005 0.000 2.354 53 I HA 0.198 4.369 4.170 0.000 0.000 0.286 53 I C -0.226 175.919 176.117 0.045 0.000 1.007 53 I CA -0.249 61.072 61.300 0.036 0.000 1.167 53 I CB 1.850 39.869 38.000 0.032 0.000 1.320 53 I HN -0.016 nan 8.210 nan 0.000 0.458 54 T N 5.111 119.702 114.554 0.061 0.000 2.936 54 T HA 0.631 4.981 4.350 0.000 0.000 0.282 54 T C -0.251 174.479 174.700 0.051 0.000 1.003 54 T CA -0.568 61.566 62.100 0.057 0.000 1.005 54 T CB 2.729 71.637 68.868 0.068 0.000 1.097 54 T HN 0.197 nan 8.240 nan 0.000 0.532 55 V N 1.332 121.274 119.914 0.047 0.000 2.789 55 V HA 0.653 4.773 4.120 0.000 0.000 0.311 55 V C -1.295 174.833 176.094 0.057 0.000 1.073 55 V CA -0.828 61.502 62.300 0.049 0.000 0.921 55 V CB 2.133 33.981 31.823 0.042 0.000 1.009 55 V HN 0.696 nan 8.190 nan 0.000 0.426 56 L N 3.672 124.935 121.223 0.067 0.000 2.376 56 L HA 0.520 4.860 4.340 0.000 0.000 0.275 56 L C -0.256 176.689 176.870 0.124 0.000 0.987 56 L CA -0.162 54.725 54.840 0.079 0.000 0.828 56 L CB 1.512 43.603 42.059 0.053 0.000 1.249 56 L HN 0.786 nan 8.230 nan 0.000 0.409 57 H N 4.763 123.841 119.070 0.014 0.000 2.944 57 H HA 0.524 5.081 4.556 0.000 0.000 0.278 57 H C -0.817 174.517 175.328 0.010 0.000 1.083 57 H CA -0.179 55.877 56.048 0.012 0.000 1.479 57 H CB 0.942 30.711 29.762 0.013 0.000 1.486 57 H HN 0.786 nan 8.280 nan 0.000 0.493 58 A N 4.838 127.602 122.820 -0.093 0.000 2.316 58 A HA 0.062 4.382 4.320 0.000 0.000 0.324 58 A C 0.791 178.216 177.584 -0.265 0.000 1.375 58 A CA -0.735 51.188 52.037 -0.189 0.000 0.882 58 A CB 0.601 19.569 19.000 -0.053 0.000 1.152 58 A HN 0.940 nan 8.150 nan 0.000 0.512 59 D N 2.039 122.204 120.400 -0.392 0.000 2.182 59 D HA -0.107 4.533 4.640 0.000 0.000 0.201 59 D C 0.707 176.950 176.300 -0.093 0.000 0.986 59 D CA 1.898 55.750 54.000 -0.247 0.000 0.847 59 D CB 0.419 41.090 40.800 -0.216 0.000 0.942 59 D HN 0.799 nan 8.370 nan 0.000 0.467 60 E N -1.358 118.796 120.200 -0.077 0.000 2.393 60 E HA 0.602 4.952 4.350 0.000 0.000 0.265 60 E C -1.106 175.477 176.600 -0.028 0.000 0.941 60 E CA -1.135 55.242 56.400 -0.039 0.000 0.801 60 E CB 2.555 32.234 29.700 -0.035 0.000 1.313 60 E HN -0.249 nan 8.360 nan 0.000 0.435 61 V N 0.199 120.102 119.914 -0.017 0.000 2.876 61 V HA 0.528 4.648 4.120 0.000 0.000 0.312 61 V C -0.232 175.855 176.094 -0.012 0.000 1.085 61 V CA -0.781 61.511 62.300 -0.014 0.000 0.945 61 V CB 1.736 33.553 31.823 -0.010 0.000 1.017 61 V HN 0.760 nan 8.190 nan 0.000 0.428 62 I N 2.197 122.760 120.570 -0.013 0.000 2.276 62 I HA 0.611 4.781 4.170 0.000 0.000 0.290 62 I C 0.647 176.757 176.117 -0.013 0.000 1.109 62 I CA -0.659 60.634 61.300 -0.011 0.000 1.229 62 I CB -0.271 37.723 38.000 -0.010 0.000 1.452 62 I HN 0.748 nan 8.210 nan 0.000 0.497 63 E N 5.463 125.656 120.200 -0.011 0.000 2.485 63 E HA 0.066 4.416 4.350 0.000 0.000 0.266 63 E C -1.720 174.871 176.600 -0.015 0.000 1.137 63 E CA -1.344 55.048 56.400 -0.013 0.000 1.010 63 E CB 0.137 29.831 29.700 -0.010 0.000 0.986 63 E HN 0.577 nan 8.360 nan 0.000 0.460 64 P HA 0.050 nan 4.420 nan 0.000 0.259 64 P C 0.316 177.606 177.300 -0.017 0.000 1.480 64 P CA 0.624 63.712 63.100 -0.021 0.000 0.842 64 P CB -0.067 31.617 31.700 -0.025 0.000 1.513 65 T N -6.583 107.963 114.554 -0.013 0.000 3.029 65 T HA 0.131 4.481 4.350 0.000 0.000 0.256 65 T C 0.435 175.131 174.700 -0.007 0.000 0.914 65 T CA -0.246 61.848 62.100 -0.010 0.000 0.880 65 T CB -0.515 68.348 68.868 -0.009 0.000 1.246 65 T HN -0.087 nan 8.240 nan 0.000 0.523 66 D N 2.574 122.970 120.400 -0.007 0.000 2.390 66 D HA 0.169 4.810 4.640 0.000 0.000 0.236 66 D C 0.301 176.601 176.300 -0.001 0.000 1.189 66 D CA 0.197 54.194 54.000 -0.004 0.000 0.887 66 D CB 0.420 41.217 40.800 -0.004 0.000 1.198 66 D HN 0.151 nan 8.370 nan 0.000 0.444 67 E N 1.293 121.495 120.200 0.002 0.000 2.257 67 E HA 0.058 4.408 4.350 0.000 0.000 0.278 67 E C -1.830 174.777 176.600 0.011 0.000 1.049 67 E CA -1.807 54.597 56.400 0.007 0.000 0.876 67 E CB 1.181 30.886 29.700 0.008 0.000 1.035 67 E HN 0.110 nan 8.360 nan 0.000 0.419 68 P HA -0.223 nan 4.420 nan 0.000 0.211 68 P C 1.435 178.759 177.300 0.040 0.000 1.181 68 P CA 1.120 64.231 63.100 0.019 0.000 0.929 68 P CB 0.105 31.814 31.700 0.015 0.000 0.789 69 V N -0.293 119.656 119.914 0.059 0.000 2.278 69 V HA -0.299 3.821 4.120 0.000 0.000 0.251 69 V C 2.639 178.762 176.094 0.048 0.000 1.062 69 V CA 2.232 64.582 62.300 0.084 0.000 1.038 69 V CB -1.109 30.768 31.823 0.090 0.000 0.646 69 V HN 0.092 nan 8.190 nan 0.000 0.447 70 R N -0.175 120.341 120.500 0.027 0.000 2.066 70 R HA -0.133 4.208 4.340 0.000 0.000 0.232 70 R C 2.401 178.708 176.300 0.012 0.000 1.131 70 R CA 1.520 57.627 56.100 0.013 0.000 0.955 70 R CB -0.494 29.811 30.300 0.007 0.000 0.851 70 R HN 0.512 nan 8.270 nan 0.000 0.432 71 A N 0.235 123.063 122.820 0.014 0.000 1.865 71 A HA -0.153 4.167 4.320 0.000 0.000 0.217 71 A C 2.228 179.820 177.584 0.013 0.000 1.191 71 A CA 1.840 53.883 52.037 0.009 0.000 0.623 71 A CB -0.800 18.203 19.000 0.006 0.000 0.826 71 A HN 0.231 nan 8.150 nan 0.000 0.444 72 V N -0.092 119.838 119.914 0.027 0.000 2.594 72 V HA -0.222 3.899 4.120 0.000 0.000 0.253 72 V C 2.609 178.724 176.094 0.034 0.000 1.069 72 V CA 2.283 64.606 62.300 0.038 0.000 1.082 72 V CB -0.827 31.037 31.823 0.069 0.000 0.680 72 V HN 0.678 nan 8.190 nan 0.000 0.469 73 R N -0.374 120.141 120.500 0.026 0.000 2.140 73 R HA 0.006 4.346 4.340 0.000 0.000 0.213 73 R C 2.409 178.709 176.300 0.000 0.000 1.059 73 R CA 0.831 56.936 56.100 0.008 0.000 1.000 73 R CB 0.011 30.308 30.300 -0.004 0.000 0.910 73 R HN 0.392 nan 8.270 nan 0.000 0.455 74 R N 0.107 120.607 120.500 0.001 0.000 2.087 74 R HA 0.109 4.449 4.340 0.000 0.000 0.216 74 R C 0.185 176.482 176.300 -0.006 0.000 1.114 74 R CA 0.453 56.551 56.100 -0.004 0.000 1.002 74 R CB 0.422 30.720 30.300 -0.004 0.000 0.903 74 R HN -0.128 nan 8.270 nan 0.000 0.445 75 K N 1.823 122.220 120.400 -0.005 0.000 2.480 75 K HA 0.045 4.365 4.320 0.000 0.000 0.241 75 K C 0.458 177.052 176.600 -0.011 0.000 1.261 75 K CA 0.182 56.463 56.287 -0.010 0.000 1.193 75 K CB 1.043 33.537 32.500 -0.010 0.000 1.598 75 K HN 0.188 nan 8.250 nan 0.000 0.278 76 K N 0.951 121.344 120.400 -0.011 0.000 2.574 76 K HA -0.064 4.257 4.320 0.000 0.000 0.193 76 K C 0.989 177.577 176.600 -0.020 0.000 1.035 76 K CA 1.044 57.325 56.287 -0.011 0.000 0.982 76 K CB -0.446 32.049 32.500 -0.009 0.000 0.795 76 K HN 0.300 nan 8.250 nan 0.000 0.491 77 N N -0.327 118.355 118.700 -0.031 0.000 2.240 77 N HA 0.071 4.811 4.740 0.000 0.000 0.240 77 N C -0.388 175.087 175.510 -0.059 0.000 1.277 77 N CA 0.247 53.267 53.050 -0.051 0.000 0.873 77 N CB 0.816 39.261 38.487 -0.068 0.000 1.222 77 N HN 0.402 nan 8.380 nan 0.000 0.507 78 S N -0.988 114.689 115.700 -0.038 0.000 2.634 78 S HA 0.439 4.909 4.470 0.000 0.000 0.261 78 S C 0.780 175.363 174.600 -0.029 0.000 1.271 78 S CA -0.750 57.430 58.200 -0.034 0.000 0.985 78 S CB 0.885 64.073 63.200 -0.021 0.000 0.968 78 S HN 0.237 nan 8.310 nan 0.000 0.568 85 Q N 0.586 120.389 119.800 0.006 0.000 2.291 85 Q HA -0.075 4.265 4.340 0.000 0.000 0.205 85 Q C 1.424 177.428 176.000 0.006 0.000 0.970 85 Q CA 1.205 57.012 55.803 0.007 0.000 0.876 85 Q CB -0.011 28.731 28.738 0.008 0.000 0.935 85 Q HN 0.651 nan 8.270 nan 0.000 0.455 86 E N 0.466 120.669 120.200 0.005 0.000 2.051 86 E HA -0.153 4.197 4.350 0.000 0.000 0.192 86 E C 2.216 178.817 176.600 0.002 0.000 0.991 86 E CA 1.059 57.462 56.400 0.005 0.000 0.799 86 E CB -0.128 29.577 29.700 0.009 0.000 0.748 86 E HN 0.185 nan 8.360 nan 0.000 0.449 87 V N 1.732 121.646 119.914 0.001 0.000 2.255 87 V HA -0.290 3.830 4.120 0.000 0.000 0.247 87 V C 2.509 178.602 176.094 -0.001 0.000 1.051 87 V CA 2.005 64.304 62.300 -0.002 0.000 1.018 87 V CB -0.940 30.881 31.823 -0.004 0.000 0.641 87 V HN 0.275 nan 8.190 nan 0.000 0.445 88 A N -0.319 122.502 122.820 0.002 0.000 1.940 88 A HA -0.218 4.102 4.320 0.000 0.000 0.219 88 A C 1.855 179.441 177.584 0.004 0.000 1.176 88 A CA 1.740 53.780 52.037 0.005 0.000 0.631 88 A CB -0.387 18.619 19.000 0.010 0.000 0.814 88 A HN 0.701 nan 8.150 nan 0.000 0.446 89 E N -0.002 120.200 120.200 0.003 0.000 2.370 89 E HA 0.081 4.432 4.350 0.000 0.000 0.194 89 E C -0.646 175.954 176.600 -0.002 0.000 1.057 89 E CA -0.321 56.080 56.400 0.002 0.000 1.011 89 E CB -0.116 29.586 29.700 0.003 0.000 1.132 89 E HN 0.518 nan 8.360 nan 0.000 0.450 90 N N 1.494 120.192 118.700 -0.004 0.000 2.758 90 N HA -0.192 4.548 4.740 0.000 0.000 0.248 90 N C -0.061 175.442 175.510 -0.012 0.000 1.076 90 N CA 0.661 53.705 53.050 -0.009 0.000 0.696 90 N CB -1.018 37.463 38.487 -0.009 0.000 0.979 90 N HN 0.390 nan 8.380 nan 0.000 0.550 91 R N -0.752 119.742 120.500 -0.010 0.000 2.596 91 R HA 0.550 4.890 4.340 0.000 0.000 0.369 91 R C 0.069 176.362 176.300 -0.012 0.000 1.042 91 R CA 0.414 56.507 56.100 -0.012 0.000 1.120 91 R CB 1.089 31.387 30.300 -0.003 0.000 1.353 91 R HN 0.269 nan 8.270 nan 0.000 0.564 92 A N 0.165 122.977 122.820 -0.013 0.000 2.590 92 A HA 0.252 4.572 4.320 0.000 0.000 0.296 92 A C -1.039 176.537 177.584 -0.013 0.000 1.050 92 A CA -0.787 51.243 52.037 -0.011 0.000 0.697 92 A CB 1.155 20.155 19.000 -0.000 0.000 1.277 92 A HN 0.049 nan 8.150 nan 0.000 0.411 93 D N 0.274 120.665 120.400 -0.016 0.000 2.366 93 D HA 0.411 5.051 4.640 0.000 0.000 0.205 93 D C 0.736 177.029 176.300 -0.013 0.000 1.022 93 D CA 1.507 55.497 54.000 -0.017 0.000 0.868 93 D CB 0.957 41.742 40.800 -0.024 0.000 0.953 93 D HN 0.943 nan 8.370 nan 0.000 0.514 94 A N 0.259 123.073 122.820 -0.010 0.000 2.609 94 A HA 0.631 4.951 4.320 0.000 0.000 0.291 94 A C -1.117 176.465 177.584 -0.004 0.000 1.096 94 A CA -0.649 51.383 52.037 -0.007 0.000 0.684 94 A CB 1.642 20.636 19.000 -0.010 0.000 1.282 94 A HN 0.292 nan 8.150 nan 0.000 0.412 95 C N -0.052 119.244 119.300 -0.005 0.000 3.086 95 C HA 0.919 5.379 4.460 0.000 0.000 0.311 95 C C -1.099 173.885 174.990 -0.010 0.000 1.260 95 C CA -0.719 58.297 59.018 -0.004 0.000 1.426 95 C CB 0.071 27.807 27.740 -0.006 0.000 1.826 95 C HN 0.861 nan 8.230 nan 0.000 0.474 96 I N 2.169 122.735 120.570 -0.006 0.000 2.686 96 I HA 0.692 4.862 4.170 0.000 0.000 0.295 96 I C -0.227 175.884 176.117 -0.011 0.000 1.114 96 I CA 0.024 61.317 61.300 -0.011 0.000 1.038 96 I CB 2.208 40.209 38.000 0.000 0.000 1.238 96 I HN 0.926 nan 8.210 nan 0.000 0.420 97 S N 2.712 118.399 115.700 -0.023 0.000 2.556 97 S HA 0.786 5.257 4.470 0.000 0.000 0.271 97 S C -0.150 174.433 174.600 -0.028 0.000 1.135 97 S CA 0.057 58.244 58.200 -0.021 0.000 0.858 97 S CB 2.019 65.202 63.200 -0.028 0.000 1.114 97 S HN 0.714 nan 8.310 nan 0.000 0.468 98 A N 2.137 124.948 122.820 -0.016 0.000 2.469 98 A HA 0.609 4.929 4.320 0.000 0.000 0.245 98 A C 1.063 178.634 177.584 -0.022 0.000 1.221 98 A CA 0.426 52.456 52.037 -0.012 0.000 0.946 98 A CB -0.554 18.457 19.000 0.019 0.000 1.049 98 A HN 1.010 nan 8.150 nan 0.000 0.529 99 G N 0.287 109.071 108.800 -0.026 0.000 2.590 99 G HA2 0.173 4.134 3.960 0.000 0.000 0.276 99 G HA3 0.173 4.134 3.960 0.000 0.000 0.276 99 G C 0.190 175.068 174.900 -0.036 0.000 1.337 99 G CA -0.196 44.887 45.100 -0.028 0.000 1.030 99 G HN 0.351 nan 8.290 nan 0.000 0.534 100 N N -0.406 118.274 118.700 -0.033 0.000 2.386 100 N HA -0.071 4.669 4.740 0.000 0.000 0.273 100 N C 1.740 177.222 175.510 -0.046 0.000 1.331 100 N CA 0.910 53.939 53.050 -0.036 0.000 0.891 100 N CB 0.752 39.222 38.487 -0.028 0.000 1.139 100 N HN 0.499 nan 8.380 nan 0.000 0.487 101 T N 1.657 116.177 114.554 -0.057 0.000 2.720 101 T HA -0.125 4.225 4.350 0.000 0.000 0.268 101 T C 1.811 176.468 174.700 -0.071 0.000 1.037 101 T CA 1.958 64.013 62.100 -0.074 0.000 1.144 101 T CB -0.677 68.137 68.868 -0.090 0.000 0.864 101 T HN 0.537 nan 8.240 nan 0.000 0.444 102 G N 0.467 109.233 108.800 -0.056 0.000 2.422 102 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 102 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 102 G C 1.988 176.862 174.900 -0.043 0.000 1.146 102 G CA 0.993 46.064 45.100 -0.049 0.000 0.769 102 G HN 0.764 nan 8.290 nan 0.000 0.547 103 A N 0.022 122.822 122.820 -0.034 0.000 1.898 103 A HA 0.238 4.558 4.320 0.000 0.000 0.216 103 A C 1.548 179.109 177.584 -0.038 0.000 1.181 103 A CA 0.706 52.729 52.037 -0.023 0.000 0.620 103 A CB -0.417 18.573 19.000 -0.016 0.000 0.819 103 A HN 0.419 nan 8.150 nan 0.000 0.442 107 A N 1.543 124.323 122.820 -0.067 0.000 1.930 107 A HA 0.362 4.682 4.320 0.000 0.000 0.217 107 A C 2.349 179.894 177.584 -0.065 0.000 1.175 107 A CA 2.268 54.289 52.037 -0.027 0.000 0.627 107 A CB -1.332 17.660 19.000 -0.014 0.000 0.815 107 A HN 0.569 nan 8.150 nan 0.000 0.443 108 G N -0.184 108.551 108.800 -0.108 0.000 2.421 108 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 108 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 108 G C 1.508 176.314 174.900 -0.157 0.000 1.171 108 G CA 1.190 46.224 45.100 -0.110 0.000 0.775 108 G HN 0.441 nan 8.290 nan 0.000 0.543 109 L N -0.588 120.454 121.223 -0.301 0.000 2.017 109 L HA 0.147 4.487 4.340 0.000 0.000 0.208 109 L C 2.286 178.935 176.870 -0.369 0.000 1.073 109 L CA 1.673 56.248 54.840 -0.442 0.000 0.745 109 L CB -0.358 41.242 42.059 -0.766 0.000 0.894 109 L HN 0.198 nan 8.230 nan 0.000 0.432 110 F N -1.721 118.221 119.950 -0.013 0.000 2.698 110 F HA 0.179 4.706 4.527 0.000 0.000 0.295 110 F C 2.054 177.848 175.800 -0.010 0.000 1.124 110 F CA 0.218 58.211 58.000 -0.011 0.000 1.426 110 F CB -0.434 38.559 39.000 -0.011 0.000 1.120 110 F HN -0.009 nan 8.300 nan 0.000 0.583 111 I N -1.224 119.409 120.570 0.105 0.000 2.522 111 I HA -0.106 4.064 4.170 0.000 0.000 0.240 111 I C 2.163 178.301 176.117 0.035 0.000 1.078 111 I CA 0.530 61.870 61.300 0.066 0.000 1.422 111 I CB -0.457 37.569 38.000 0.042 0.000 1.188 111 I HN -0.211 nan 8.210 nan 0.000 0.442 112 V N 0.834 120.753 119.914 0.007 0.000 2.343 112 V HA -0.001 4.119 4.120 0.000 0.000 0.247 112 V C 1.142 177.238 176.094 0.003 0.000 1.051 112 V CA 1.353 63.652 62.300 -0.002 0.000 1.036 112 V CB -1.418 30.395 31.823 -0.017 0.000 0.654 112 V HN 0.738 nan 8.190 nan 0.000 0.451 113 G N -0.122 108.677 108.800 -0.001 0.000 2.710 113 G HA2 -0.149 3.811 3.960 0.000 0.000 0.668 113 G HA3 -0.149 3.811 3.960 0.000 0.000 0.668 113 G C -0.569 174.328 174.900 -0.006 0.000 1.320 113 G CA -0.527 44.579 45.100 0.010 0.000 0.860 113 G HN 0.424 nan 8.290 nan 0.000 0.538 114 R N -0.872 119.630 120.500 0.003 0.000 2.732 114 R HA 0.621 4.961 4.340 0.000 0.000 0.278 114 R C 0.620 176.925 176.300 0.009 0.000 0.976 114 R CA -1.007 55.094 56.100 0.002 0.000 0.963 114 R CB 1.562 31.864 30.300 0.004 0.000 1.150 114 R HN 0.514 nan 8.270 nan 0.000 0.478 115 I N 2.011 122.587 120.570 0.010 0.000 2.752 115 I HA -0.049 4.121 4.170 0.000 0.000 0.287 115 I C 0.954 177.078 176.117 0.011 0.000 1.188 115 I CA 0.317 61.622 61.300 0.009 0.000 1.427 115 I CB 0.282 38.287 38.000 0.008 0.000 1.365 115 I HN 0.302 nan 8.210 nan 0.000 0.585 116 K N 4.452 124.857 120.400 0.009 0.000 2.436 116 K HA 0.125 4.446 4.320 0.000 0.000 0.282 116 K C 0.822 177.428 176.600 0.011 0.000 1.044 116 K CA 0.976 57.269 56.287 0.010 0.000 1.028 116 K CB 0.127 32.631 32.500 0.007 0.000 0.919 116 K HN 0.970 nan 8.250 nan 0.000 0.474 117 G N 3.743 112.552 108.800 0.015 0.000 2.201 117 G HA2 -0.166 3.795 3.960 0.000 0.000 0.212 117 G HA3 -0.166 3.795 3.960 0.000 0.000 0.212 117 G C -0.065 174.850 174.900 0.024 0.000 0.994 117 G CA -0.439 44.671 45.100 0.016 0.000 0.644 117 G HN 0.516 nan 8.290 nan 0.000 0.508 118 I N 2.434 123.021 120.570 0.028 0.000 2.304 118 I HA 0.268 4.438 4.170 0.000 0.000 0.291 118 I C 0.949 177.086 176.117 0.033 0.000 1.018 118 I CA -0.627 60.697 61.300 0.039 0.000 1.260 118 I CB 0.965 38.991 38.000 0.043 0.000 1.390 118 I HN 0.027 nan 8.210 nan 0.000 0.475 119 D N 6.095 126.521 120.400 0.043 0.000 2.088 119 D HA -0.082 4.559 4.640 0.000 0.000 0.191 119 D C 0.669 176.936 176.300 -0.054 0.000 0.992 119 D CA 1.589 55.605 54.000 0.026 0.000 0.831 119 D CB 0.435 41.311 40.800 0.127 0.000 0.973 119 D HN 0.485 nan 8.370 nan 0.000 0.447 120 R N -0.063 120.372 120.500 -0.108 0.000 2.725 120 R HA 0.364 4.705 4.340 0.000 0.000 0.277 120 R C -2.395 173.931 176.300 0.043 0.000 0.987 120 R CA -1.370 54.666 56.100 -0.106 0.000 0.901 120 R CB 3.067 33.165 30.300 -0.337 0.000 1.207 120 R HN 0.039 nan 8.270 nan 0.000 0.463 121 P HA 0.423 nan 4.420 nan 0.000 0.282 121 P C -1.462 175.787 177.300 -0.085 0.000 1.287 121 P CA -0.564 62.543 63.100 0.012 0.000 0.792 121 P CB 1.257 32.924 31.700 -0.055 0.000 1.163 122 A N 0.414 123.085 122.820 -0.249 0.000 2.422 122 A HA 0.503 4.823 4.320 0.000 0.000 0.302 122 A C -1.165 176.139 177.584 -0.467 0.000 1.041 122 A CA -0.672 51.049 52.037 -0.527 0.000 0.708 122 A CB 0.851 19.221 19.000 -1.050 0.000 1.257 122 A HN 0.458 nan 8.150 nan 0.000 0.414 123 L N 2.330 123.304 121.223 -0.415 0.000 2.369 123 L HA 0.579 4.919 4.340 0.000 0.000 0.279 123 L C 0.437 176.995 176.870 -0.519 0.000 1.108 123 L CA 0.563 55.161 54.840 -0.404 0.000 0.852 123 L CB 0.881 42.764 42.059 -0.294 0.000 1.169 123 L HN 0.841 nan 8.230 nan 0.000 0.452 124 A N 7.857 130.258 122.820 -0.698 0.000 2.431 124 A HA 0.747 5.067 4.320 0.000 0.000 0.318 124 A C -2.666 174.544 177.584 -0.623 0.000 1.330 124 A CA -1.190 50.357 52.037 -0.816 0.000 0.804 124 A CB 0.191 18.177 19.000 -1.690 0.000 1.135 124 A HN 0.500 nan 8.150 nan 0.000 0.483 125 P HA 0.512 nan 4.420 nan 0.000 0.285 125 P C -0.514 176.606 177.300 -0.301 0.000 1.269 125 P CA -0.242 62.690 63.100 -0.279 0.000 0.844 125 P CB 1.521 33.115 31.700 -0.176 0.000 1.094 126 T N 2.195 116.605 114.554 -0.241 0.000 2.772 126 T HA 0.478 4.828 4.350 0.000 0.000 0.288 126 T C 0.292 174.736 174.700 -0.427 0.000 0.994 126 T CA -0.409 61.444 62.100 -0.411 0.000 0.951 126 T CB 0.028 68.599 68.868 -0.495 0.000 0.933 126 T HN 0.156 nan 8.240 nan 0.000 0.447 127 L N 5.048 125.983 121.223 -0.480 0.000 2.416 127 L HA 0.591 4.931 4.340 0.000 0.000 0.262 127 L C -1.943 174.884 176.870 -0.072 0.000 1.093 127 L CA -2.494 52.224 54.840 -0.204 0.000 0.801 127 L CB 0.947 42.881 42.059 -0.208 0.000 1.191 127 L HN 0.340 nan 8.230 nan 0.000 0.459 128 P HA 0.280 nan 4.420 nan 0.000 0.285 128 P C -1.232 176.229 177.300 0.267 0.000 1.269 128 P CA -0.321 62.945 63.100 0.277 0.000 0.844 128 P CB 1.744 33.536 31.700 0.154 0.000 1.094 129 T N -4.004 110.682 114.554 0.220 0.000 2.916 129 T HA 0.506 4.856 4.350 0.000 0.000 0.292 129 T C 1.721 176.472 174.700 0.085 0.000 1.064 129 T CA -0.338 61.842 62.100 0.133 0.000 1.011 129 T CB 0.411 69.333 68.868 0.090 0.000 1.152 129 T HN 0.168 nan 8.240 nan 0.000 0.510 130 V N 1.089 121.032 119.914 0.048 0.000 2.250 130 V HA -0.184 3.937 4.120 0.000 0.000 0.250 130 V C 2.810 178.928 176.094 0.041 0.000 1.060 130 V CA 3.373 65.696 62.300 0.038 0.000 1.030 130 V CB -1.586 30.250 31.823 0.021 0.000 0.643 130 V HN 1.093 nan 8.190 nan 0.000 0.445 131 S N -0.457 115.266 115.700 0.039 0.000 2.349 131 S HA 0.221 4.691 4.470 0.000 0.000 0.216 131 S C 1.770 176.406 174.600 0.059 0.000 1.033 131 S CA 3.092 61.317 58.200 0.042 0.000 1.021 131 S CB -0.092 63.131 63.200 0.040 0.000 0.968 131 S HN 2.210 nan 8.310 nan 0.000 0.426 132 G N -0.234 108.619 108.800 0.089 0.000 3.254 132 G HA2 -0.077 3.883 3.960 0.000 0.000 0.219 132 G HA3 -0.077 3.883 3.960 0.000 0.000 0.219 132 G C 0.313 175.320 174.900 0.180 0.000 0.964 132 G CA 0.629 45.800 45.100 0.117 0.000 0.823 132 G HN 0.526 nan 8.290 nan 0.000 0.579 133 D N 0.800 121.292 120.400 0.153 0.000 2.106 133 D HA 0.346 4.986 4.640 0.000 0.000 0.191 133 D C 1.703 178.150 176.300 0.245 0.000 0.997 133 D CA 2.437 56.541 54.000 0.173 0.000 0.834 133 D CB -0.082 40.789 40.800 0.119 0.000 0.956 133 D HN 1.602 nan 8.370 nan 0.000 0.448 134 G N -0.538 108.400 108.800 0.230 0.000 2.603 134 G HA2 0.262 4.222 3.960 0.000 0.000 0.686 134 G HA3 0.262 4.222 3.960 0.000 0.000 0.686 134 G C -0.875 174.163 174.900 0.230 0.000 1.286 134 G CA -0.661 44.534 45.100 0.158 0.000 0.871 134 G HN 0.625 nan 8.290 nan 0.000 0.568 135 F N -2.118 117.746 119.950 -0.143 0.000 2.713 135 F HA 0.826 5.353 4.527 0.000 0.000 0.311 135 F C -1.189 174.559 175.800 -0.087 0.000 1.141 135 F CA -1.876 56.085 58.000 -0.065 0.000 0.939 135 F CB 0.963 39.955 39.000 -0.013 0.000 1.325 135 F HN 0.613 nan 8.300 nan 0.000 0.453 136 L N 2.532 123.684 121.223 -0.119 0.000 2.322 136 L HA 0.598 4.938 4.340 0.000 0.000 0.279 136 L C -1.186 175.535 176.870 -0.248 0.000 1.036 136 L CA -1.144 53.557 54.840 -0.232 0.000 0.807 136 L CB 1.770 43.801 42.059 -0.046 0.000 1.226 136 L HN 0.686 nan 8.230 nan 0.000 0.433 137 L N 4.341 125.357 121.223 -0.344 0.000 2.366 137 L HA 0.422 4.763 4.340 0.000 0.000 0.266 137 L C -0.869 175.865 176.870 -0.227 0.000 1.010 137 L CA -0.216 54.484 54.840 -0.232 0.000 0.879 137 L CB 1.255 43.148 42.059 -0.276 0.000 1.228 137 L HN 0.376 nan 8.230 nan 0.000 0.439 138 L N 4.906 126.038 121.223 -0.153 0.000 2.265 138 L HA 0.474 4.814 4.340 0.000 0.000 0.288 138 L C -0.621 176.091 176.870 -0.263 0.000 1.058 138 L CA 0.380 55.069 54.840 -0.252 0.000 0.809 138 L CB 0.580 42.557 42.059 -0.136 0.000 1.179 138 L HN 0.650 nan 8.230 nan 0.000 0.429 139 D N 2.483 122.640 120.400 -0.405 0.000 4.535 139 D HA -0.148 4.493 4.640 0.000 0.000 0.236 139 D C 0.013 176.195 176.300 -0.197 0.000 1.142 139 D CA 1.137 54.921 54.000 -0.360 0.000 1.102 139 D CB -0.090 40.493 40.800 -0.361 0.000 0.703 139 D HN 0.361 nan 8.370 nan 0.000 0.331 140 V N 1.691 121.478 119.914 -0.212 0.000 3.159 140 V HA 0.842 4.962 4.120 0.000 0.000 0.333 140 V C 1.308 177.309 176.094 -0.154 0.000 1.424 140 V CA 1.166 63.364 62.300 -0.170 0.000 1.125 140 V CB 0.824 32.533 31.823 -0.190 0.000 1.075 140 V HN 0.842 nan 8.190 nan 0.000 0.482 141 G N -0.299 108.416 108.800 -0.142 0.000 4.062 141 G HA2 0.158 4.119 3.960 0.000 0.000 0.171 141 G HA3 0.158 4.119 3.960 0.000 0.000 0.171 141 G C 1.167 176.008 174.900 -0.097 0.000 0.858 141 G CA 0.593 45.626 45.100 -0.113 0.000 0.924 141 G HN 0.777 nan 8.290 nan 0.000 0.359 142 A N 0.892 123.633 122.820 -0.132 0.000 1.915 142 A HA 0.087 4.407 4.320 0.000 0.000 0.220 142 A C 0.990 178.532 177.584 -0.069 0.000 1.198 142 A CA 2.367 54.330 52.037 -0.123 0.000 0.647 142 A CB -0.766 18.134 19.000 -0.168 0.000 0.825 142 A HN 1.505 nan 8.150 nan 0.000 0.456 143 N N -3.397 115.287 118.700 -0.026 0.000 2.406 143 N HA 0.386 5.127 4.740 0.000 0.000 0.283 143 N C -0.139 175.416 175.510 0.075 0.000 1.074 143 N CA -0.171 52.892 53.050 0.022 0.000 0.916 143 N CB 1.790 40.286 38.487 0.015 0.000 1.639 143 N HN 0.293 nan 8.380 nan 0.000 0.485 144 V N -2.407 117.563 119.914 0.094 0.000 3.174 144 V HA 0.291 4.411 4.120 0.000 0.000 0.254 144 V C -0.090 176.075 176.094 0.119 0.000 1.120 144 V CA 0.934 63.319 62.300 0.142 0.000 1.114 144 V CB -0.152 31.774 31.823 0.171 0.000 0.756 144 V HN 0.712 nan 8.190 nan 0.000 0.467 145 D N 2.252 122.706 120.400 0.089 0.000 2.551 145 D HA 0.609 5.250 4.640 0.000 0.000 0.294 145 D C 0.458 176.825 176.300 0.112 0.000 1.201 145 D CA 0.339 54.381 54.000 0.070 0.000 0.941 145 D CB 1.454 42.275 40.800 0.036 0.000 0.995 145 D HN 0.570 nan 8.370 nan 0.000 0.502 146 A N 1.628 124.539 122.820 0.152 0.000 2.327 146 A HA 0.335 4.655 4.320 0.000 0.000 0.255 146 A C 0.531 178.184 177.584 0.116 0.000 1.099 146 A CA 0.004 52.184 52.037 0.238 0.000 0.801 146 A CB 0.966 20.108 19.000 0.236 0.000 1.062 146 A HN 0.232 nan 8.150 nan 0.000 0.496 147 K N 0.270 120.663 120.400 -0.012 0.000 2.281 147 K HA 0.395 4.715 4.320 0.000 0.000 0.242 147 K C -2.131 174.289 176.600 -0.299 0.000 0.971 147 K CA -1.880 54.247 56.287 -0.266 0.000 0.834 147 K CB 1.724 33.884 32.500 -0.567 0.000 1.181 147 K HN 0.248 nan 8.250 nan 0.000 0.435 148 P HA -0.279 nan 4.420 nan 0.000 0.215 148 P C 0.340 177.503 177.300 -0.228 0.000 1.163 148 P CA 1.643 64.643 63.100 -0.167 0.000 0.894 148 P CB 0.191 31.823 31.700 -0.114 0.000 0.791 149 E N -1.122 118.909 120.200 -0.282 0.000 2.068 149 E HA -0.300 4.050 4.350 0.000 0.000 0.207 149 E C 1.961 178.422 176.600 -0.231 0.000 1.032 149 E CA 1.773 58.022 56.400 -0.252 0.000 0.839 149 E CB -1.197 28.340 29.700 -0.272 0.000 0.758 149 E HN 0.545 nan 8.360 nan 0.000 0.457 150 H N 0.268 119.181 119.070 -0.261 0.000 2.319 150 H HA -0.137 4.419 4.556 0.000 0.000 0.299 150 H C 2.242 177.014 175.328 -0.928 0.000 1.092 150 H CA 0.876 56.623 56.048 -0.501 0.000 1.302 150 H CB -0.098 29.398 29.762 -0.442 0.000 1.373 150 H HN 0.012 nan 8.280 nan 0.000 0.497 151 L N 0.356 121.250 121.223 -0.548 0.000 2.042 151 L HA -0.187 4.153 4.340 0.000 0.000 0.210 151 L C 2.465 179.205 176.870 -0.217 0.000 1.076 151 L CA 1.059 55.656 54.840 -0.405 0.000 0.749 151 L CB -0.449 41.535 42.059 -0.125 0.000 0.893 151 L HN 0.165 nan 8.230 nan 0.000 0.432 152 V N -1.078 118.721 119.914 -0.192 0.000 2.407 152 V HA -0.303 3.817 4.120 0.000 0.000 0.248 152 V C 2.431 178.480 176.094 -0.074 0.000 1.055 152 V CA 1.535 63.754 62.300 -0.135 0.000 1.049 152 V CB -0.747 30.992 31.823 -0.139 0.000 0.662 152 V HN 0.541 nan 8.190 nan 0.000 0.455 153 Q N -1.042 118.703 119.800 -0.091 0.000 2.119 153 Q HA -0.184 4.156 4.340 0.000 0.000 0.201 153 Q C 2.326 178.422 176.000 0.159 0.000 0.972 153 Q CA 1.665 57.475 55.803 0.012 0.000 0.847 153 Q CB -0.290 28.460 28.738 0.021 0.000 0.903 153 Q HN 0.663 nan 8.270 nan 0.000 0.433 154 Y N 0.694 121.029 120.300 0.059 0.000 2.128 154 Y HA -0.193 4.357 4.550 0.000 0.000 0.284 154 Y C 2.550 178.497 175.900 0.078 0.000 1.154 154 Y CA 0.655 58.802 58.100 0.079 0.000 1.149 154 Y CB -1.368 37.131 38.460 0.065 0.000 0.976 154 Y HN 0.116 nan 8.280 nan 0.000 0.505 155 A N 0.451 123.386 122.820 0.192 0.000 1.917 155 A HA -0.136 4.184 4.320 0.000 0.000 0.219 155 A C 1.545 179.188 177.584 0.098 0.000 1.182 155 A CA 0.924 53.033 52.037 0.119 0.000 0.633 155 A CB -1.313 17.704 19.000 0.029 0.000 0.819 155 A HN 0.319 nan 8.150 nan 0.000 0.448 159 S N 0.477 116.241 115.700 0.107 0.000 2.365 159 S HA -0.136 4.334 4.470 0.000 0.000 0.225 159 S C 2.491 177.118 174.600 0.046 0.000 1.039 159 S CA 2.233 60.481 58.200 0.079 0.000 1.033 159 S CB -0.346 62.890 63.200 0.061 0.000 0.887 159 S HN 0.296 nan 8.310 nan 0.000 0.447 160 V N 0.617 120.535 119.914 0.007 0.000 2.231 160 V HA -0.205 3.915 4.120 0.000 0.000 0.248 160 V C 2.000 178.069 176.094 -0.043 0.000 1.054 160 V CA 2.399 64.678 62.300 -0.035 0.000 1.015 160 V CB -0.973 30.808 31.823 -0.070 0.000 0.638 160 V HN 0.691 nan 8.190 nan 0.000 0.444 161 Y N 0.640 120.812 120.300 -0.212 0.000 2.128 161 Y HA -0.281 4.269 4.550 0.000 0.000 0.284 161 Y C 2.933 178.800 175.900 -0.055 0.000 1.154 161 Y CA 2.076 60.055 58.100 -0.202 0.000 1.149 161 Y CB -0.465 37.781 38.460 -0.357 0.000 0.976 161 Y HN 0.192 nan 8.280 nan 0.000 0.505 162 S N -0.347 115.460 115.700 0.178 0.000 2.359 162 S HA -0.317 4.153 4.470 0.000 0.000 0.224 162 S C 2.037 176.643 174.600 0.011 0.000 1.035 162 S CA 1.826 60.101 58.200 0.125 0.000 1.018 162 S CB -0.484 62.809 63.200 0.154 0.000 0.876 162 S HN 0.787 nan 8.310 nan 0.000 0.448 163 Q N -1.046 118.751 119.800 -0.005 0.000 2.389 163 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 163 Q C 1.900 177.862 176.000 -0.063 0.000 0.944 163 Q CA 0.627 56.417 55.803 -0.022 0.000 0.908 163 Q CB -0.028 28.706 28.738 -0.005 0.000 1.002 163 Q HN 0.401 nan 8.270 nan 0.000 0.493 164 Q N -0.070 119.662 119.800 -0.113 0.000 2.159 164 Q HA 0.027 4.367 4.340 0.000 0.000 0.194 164 Q C 2.262 178.149 176.000 -0.187 0.000 0.968 164 Q CA 1.400 57.120 55.803 -0.138 0.000 0.837 164 Q CB 0.066 28.715 28.738 -0.148 0.000 0.920 164 Q HN 0.289 nan 8.270 nan 0.000 0.485 165 V N 1.474 121.186 119.914 -0.336 0.000 2.446 165 V HA -0.079 4.041 4.120 0.000 0.000 0.244 165 V C 2.033 177.975 176.094 -0.253 0.000 1.039 165 V CA 1.259 63.322 62.300 -0.395 0.000 1.045 165 V CB -0.308 30.995 31.823 -0.866 0.000 0.681 165 V HN 0.240 nan 8.190 nan 0.000 0.459 166 R N 0.384 120.758 120.500 -0.211 0.000 2.297 166 R HA 0.200 4.540 4.340 0.000 0.000 0.197 166 R C 1.738 178.031 176.300 -0.013 0.000 0.943 166 R CA 0.783 56.855 56.100 -0.046 0.000 1.038 166 R CB -0.112 30.211 30.300 0.038 0.000 0.957 166 R HN 0.588 nan 8.270 nan 0.000 0.484 167 G N 1.548 110.324 108.800 -0.040 0.000 2.168 167 G HA2 -0.269 3.691 3.960 0.000 0.000 0.257 167 G HA3 -0.269 3.691 3.960 0.000 0.000 0.257 167 G C 0.276 175.178 174.900 0.005 0.000 0.997 167 G CA 0.350 45.440 45.100 -0.017 0.000 0.708 167 G HN 0.165 nan 8.290 nan 0.000 0.520 168 V N 1.019 120.942 119.914 0.015 0.000 2.521 168 V HA 0.256 4.376 4.120 0.000 0.000 0.286 168 V C 1.966 178.073 176.094 0.022 0.000 1.034 168 V CA 0.792 63.111 62.300 0.031 0.000 1.045 168 V CB 0.893 32.747 31.823 0.051 0.000 0.974 168 V HN 0.427 nan 8.190 nan 0.000 0.480 169 T N 3.210 117.777 114.554 0.022 0.000 2.520 169 T HA -0.151 4.199 4.350 0.000 0.000 0.258 169 T C 1.108 175.820 174.700 0.020 0.000 1.125 169 T CA 2.089 64.199 62.100 0.017 0.000 1.206 169 T CB -0.066 68.811 68.868 0.016 0.000 0.864 169 T HN 0.752 nan 8.240 nan 0.000 0.400 170 S N 2.798 118.513 115.700 0.025 0.000 2.269 170 S HA 0.387 4.857 4.470 0.000 0.000 0.194 170 S C -2.960 171.665 174.600 0.042 0.000 1.547 170 S CA -1.782 56.436 58.200 0.030 0.000 1.186 170 S CB 0.300 63.515 63.200 0.025 0.000 1.069 170 S HN 0.018 nan 8.310 nan 0.000 0.473 171 P HA -0.023 nan 4.420 nan 0.000 0.259 171 P C -0.556 176.791 177.300 0.078 0.000 1.163 171 P CA 0.400 63.542 63.100 0.070 0.000 0.760 171 P CB 0.118 31.868 31.700 0.083 0.000 0.762 172 R N 2.265 122.812 120.500 0.078 0.000 2.296 172 R HA 0.298 4.638 4.340 0.000 0.000 0.323 172 R C -0.324 176.046 176.300 0.115 0.000 1.067 172 R CA -0.594 55.553 56.100 0.078 0.000 0.946 172 R CB 0.372 30.704 30.300 0.052 0.000 0.991 172 R HN 0.272 nan 8.270 nan 0.000 0.448 173 V N 2.855 122.860 119.914 0.153 0.000 2.407 173 V HA 0.497 4.617 4.120 0.000 0.000 0.278 173 V C 0.723 176.982 176.094 0.276 0.000 1.037 173 V CA -0.522 61.906 62.300 0.214 0.000 0.900 173 V CB 1.635 33.593 31.823 0.225 0.000 0.983 173 V HN 0.928 nan 8.190 nan 0.000 0.459 174 G N 3.607 112.553 108.800 0.243 0.000 2.482 174 G HA2 0.617 4.577 3.960 0.000 0.000 0.317 174 G HA3 0.617 4.577 3.960 0.000 0.000 0.317 174 G C -1.538 173.547 174.900 0.307 0.000 1.241 174 G CA -0.722 44.521 45.100 0.239 0.000 0.967 174 G HN 0.569 nan 8.290 nan 0.000 0.482 175 L N 2.301 123.757 121.223 0.389 0.000 2.257 175 L HA 0.485 4.826 4.340 0.000 0.000 0.290 175 L C 0.011 177.019 176.870 0.229 0.000 1.044 175 L CA -0.943 54.096 54.840 0.333 0.000 0.810 175 L CB 1.166 43.502 42.059 0.462 0.000 1.193 175 L HN 0.426 nan 8.230 nan 0.000 0.425 176 L N 6.681 128.012 121.223 0.180 0.000 2.562 176 L HA 0.246 4.587 4.340 0.000 0.000 0.271 176 L C -0.210 176.732 176.870 0.121 0.000 1.167 176 L CA 0.995 55.917 54.840 0.137 0.000 0.917 176 L CB -0.583 41.553 42.059 0.128 0.000 1.187 176 L HN 0.844 nan 8.230 nan 0.000 0.482 177 N N 2.763 121.520 118.700 0.095 0.000 3.204 177 N HA 0.269 5.009 4.740 0.000 0.000 0.285 177 N C -0.704 174.831 175.510 0.042 0.000 1.536 177 N CA -0.390 52.702 53.050 0.070 0.000 0.832 177 N CB 1.879 40.406 38.487 0.067 0.000 1.645 177 N HN 0.316 nan 8.380 nan 0.000 0.586 178 V N -0.229 119.699 119.914 0.023 0.000 3.319 178 V HA 0.619 4.740 4.120 0.000 0.000 0.317 178 V C 0.159 176.251 176.094 -0.003 0.000 1.411 178 V CA 0.777 63.085 62.300 0.013 0.000 1.112 178 V CB -0.477 31.354 31.823 0.013 0.000 1.031 178 V HN 0.770 nan 8.190 nan 0.000 0.448 179 G N -1.006 107.787 108.800 -0.012 0.000 2.466 179 G HA2 0.342 4.302 3.960 0.000 0.000 0.291 179 G HA3 0.342 4.302 3.960 0.000 0.000 0.291 179 G C 0.251 175.128 174.900 -0.039 0.000 1.460 179 G CA 0.427 45.511 45.100 -0.028 0.000 0.791 179 G HN 0.248 nan 8.290 nan 0.000 0.505 180 T N -2.063 112.465 114.554 -0.044 0.000 3.040 180 T HA 0.208 4.558 4.350 0.000 0.000 0.252 180 T C 0.737 175.381 174.700 -0.095 0.000 1.064 180 T CA 0.730 62.802 62.100 -0.047 0.000 1.110 180 T CB -0.053 68.799 68.868 -0.026 0.000 0.921 180 T HN 0.464 nan 8.240 nan 0.000 0.480 181 E N 2.334 122.471 120.200 -0.104 0.000 2.485 181 E HA 0.084 4.434 4.350 0.000 0.000 0.266 181 E C 0.694 177.104 176.600 -0.317 0.000 1.090 181 E CA 0.265 56.580 56.400 -0.141 0.000 0.987 181 E CB 0.210 29.849 29.700 -0.102 0.000 0.974 181 E HN 0.217 nan 8.360 nan 0.000 0.455 182 D N 1.215 121.393 120.400 -0.369 0.000 2.117 182 D HA -0.131 4.509 4.640 0.000 0.000 0.197 182 D C 1.045 176.993 176.300 -0.586 0.000 0.987 182 D CA 1.307 54.851 54.000 -0.760 0.000 0.829 182 D CB 0.022 40.705 40.800 -0.195 0.000 0.961 182 D HN 0.299 nan 8.370 nan 0.000 0.460 183 K N 0.135 120.374 120.400 -0.269 0.000 2.486 183 K HA -0.001 4.319 4.320 0.000 0.000 0.194 183 K C 0.529 177.040 176.600 -0.148 0.000 1.033 183 K CA 0.199 56.388 56.287 -0.163 0.000 1.004 183 K CB 0.352 32.801 32.500 -0.085 0.000 0.798 183 K HN -0.030 nan 8.250 nan 0.000 0.495 184 K N 0.795 121.089 120.400 -0.177 0.000 2.286 184 K HA 0.148 4.468 4.320 0.000 0.000 0.256 184 K C 0.832 177.385 176.600 -0.078 0.000 0.999 184 K CA 0.777 56.998 56.287 -0.110 0.000 0.908 184 K CB 0.307 32.747 32.500 -0.100 0.000 0.981 184 K HN 0.320 nan 8.250 nan 0.000 0.500 185 G N 0.830 109.610 108.800 -0.034 0.000 2.631 185 G HA2 -0.232 3.728 3.960 0.000 0.000 0.504 185 G HA3 -0.232 3.728 3.960 0.000 0.000 0.504 185 G C -0.511 174.390 174.900 0.002 0.000 1.306 185 G CA -0.280 44.818 45.100 -0.004 0.000 0.897 185 G HN 0.715 nan 8.290 nan 0.000 0.520 186 N N -0.142 118.567 118.700 0.016 0.000 2.294 186 N HA 0.398 5.138 4.740 0.000 0.000 0.248 186 N C 1.101 176.618 175.510 0.011 0.000 1.300 186 N CA 0.347 53.405 53.050 0.013 0.000 0.925 186 N CB 0.371 38.870 38.487 0.019 0.000 1.188 186 N HN 0.768 nan 8.380 nan 0.000 0.512 187 E N -0.868 119.335 120.200 0.005 0.000 2.160 187 E HA -0.139 4.211 4.350 0.000 0.000 0.195 187 E C 1.514 178.119 176.600 0.009 0.000 0.991 187 E CA 0.709 57.111 56.400 0.004 0.000 0.810 187 E CB -0.350 29.349 29.700 -0.003 0.000 0.742 187 E HN 0.606 nan 8.360 nan 0.000 0.466 188 L N -0.052 121.178 121.223 0.012 0.000 2.027 188 L HA -0.114 4.226 4.340 0.000 0.000 0.206 188 L C 2.086 178.973 176.870 0.029 0.000 1.074 188 L CA 2.373 57.220 54.840 0.012 0.000 0.745 188 L CB -1.133 40.938 42.059 0.020 0.000 0.898 188 L HN 0.091 nan 8.230 nan 0.000 0.433 189 T N -0.197 114.386 114.554 0.048 0.000 2.746 189 T HA -0.170 4.180 4.350 0.000 0.000 0.267 189 T C 1.910 176.669 174.700 0.098 0.000 1.039 189 T CA 1.626 63.773 62.100 0.078 0.000 1.142 189 T CB -0.200 68.715 68.868 0.077 0.000 0.866 189 T HN 0.323 nan 8.240 nan 0.000 0.444 190 K N 0.943 121.379 120.400 0.060 0.000 2.032 190 K HA -0.149 4.171 4.320 0.000 0.000 0.209 190 K C 2.622 179.287 176.600 0.108 0.000 1.048 190 K CA 1.472 57.795 56.287 0.060 0.000 0.927 190 K CB -0.206 32.305 32.500 0.018 0.000 0.712 190 K HN 0.458 nan 8.250 nan 0.000 0.441 191 Q N -0.302 119.535 119.800 0.061 0.000 2.124 191 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 191 Q C 2.093 178.116 176.000 0.038 0.000 0.977 191 Q CA 1.705 57.532 55.803 0.040 0.000 0.850 191 Q CB -0.096 28.643 28.738 0.002 0.000 0.901 191 Q HN 0.306 nan 8.270 nan 0.000 0.429 192 T N 0.860 115.438 114.554 0.040 0.000 2.708 192 T HA -0.169 4.181 4.350 0.000 0.000 0.266 192 T C 1.364 176.066 174.700 0.004 0.000 1.037 192 T CA 1.147 63.245 62.100 -0.004 0.000 1.146 192 T CB -0.457 68.414 68.868 0.004 0.000 0.865 192 T HN 0.275 nan 8.240 nan 0.000 0.435 193 F N 2.071 122.007 119.950 -0.024 0.000 2.115 193 F HA -0.236 4.291 4.527 0.000 0.000 0.300 193 F C 2.596 178.402 175.800 0.010 0.000 1.092 193 F CA 1.450 59.474 58.000 0.041 0.000 1.245 193 F CB -0.206 38.885 39.000 0.151 0.000 0.995 193 F HN 0.034 nan 8.300 nan 0.000 0.481 194 Q N 0.494 120.405 119.800 0.184 0.000 2.050 194 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 194 Q C 2.473 178.434 176.000 -0.065 0.000 0.980 194 Q CA 2.149 58.003 55.803 0.084 0.000 0.840 194 Q CB -0.649 28.152 28.738 0.106 0.000 0.898 194 Q HN 0.548 nan 8.270 nan 0.000 0.424 195 I N 0.531 121.045 120.570 -0.093 0.000 2.226 195 I HA -0.273 3.897 4.170 0.000 0.000 0.245 195 I C 2.196 178.171 176.117 -0.236 0.000 1.100 195 I CA 0.894 62.112 61.300 -0.136 0.000 1.374 195 I CB -0.334 37.592 38.000 -0.123 0.000 1.057 195 I HN 0.109 nan 8.210 nan 0.000 0.413 196 L N 0.268 121.241 121.223 -0.417 0.000 2.362 196 L HA -0.175 4.165 4.340 0.000 0.000 0.219 196 L C 2.677 179.206 176.870 -0.568 0.000 1.134 196 L CA 0.799 55.223 54.840 -0.693 0.000 0.807 196 L CB -0.544 40.679 42.059 -1.393 0.000 0.927 196 L HN 0.066 nan 8.230 nan 0.000 0.447 197 K N -0.018 120.167 120.400 -0.359 0.000 2.217 197 K HA -0.063 4.257 4.320 0.000 0.000 0.202 197 K C 1.505 178.069 176.600 -0.059 0.000 1.051 197 K CA 0.946 57.172 56.287 -0.101 0.000 0.952 197 K CB -0.121 32.313 32.500 -0.110 0.000 0.736 197 K HN 0.522 nan 8.250 nan 0.000 0.453 198 E N -0.377 119.770 120.200 -0.089 0.000 2.476 198 E HA 0.080 4.430 4.350 0.000 0.000 0.196 198 E C -0.333 176.230 176.600 -0.062 0.000 1.029 198 E CA 0.007 56.372 56.400 -0.058 0.000 0.896 198 E CB 0.834 30.501 29.700 -0.054 0.000 1.012 198 E HN 0.168 nan 8.360 nan 0.000 0.475 199 T N 1.415 115.917 114.554 -0.086 0.000 2.997 199 T HA 0.242 4.593 4.350 0.000 0.000 0.311 199 T C 1.155 175.833 174.700 -0.036 0.000 1.079 199 T CA -0.141 61.916 62.100 -0.073 0.000 0.982 199 T CB 1.034 69.836 68.868 -0.109 0.000 1.032 199 T HN 0.120 nan 8.240 nan 0.000 0.581 200 A N 3.419 126.225 122.820 -0.023 0.000 1.986 200 A HA -0.179 4.141 4.320 0.000 0.000 0.220 200 A C 2.411 179.993 177.584 -0.003 0.000 1.171 200 A CA 1.312 53.344 52.037 -0.008 0.000 0.640 200 A CB -0.421 18.574 19.000 -0.008 0.000 0.811 200 A HN 0.634 nan 8.150 nan 0.000 0.451 201 N N -0.294 118.402 118.700 -0.008 0.000 2.348 201 N HA -0.092 4.648 4.740 0.000 0.000 0.185 201 N C 0.229 175.743 175.510 0.007 0.000 1.019 201 N CA 1.467 54.515 53.050 -0.003 0.000 0.880 201 N CB -0.324 38.157 38.487 -0.011 0.000 0.965 201 N HN 0.654 nan 8.380 nan 0.000 0.437 202 I N -3.350 117.228 120.570 0.013 0.000 3.074 202 I HA 0.337 4.508 4.170 0.000 0.000 0.310 202 I C -0.232 175.925 176.117 0.067 0.000 1.153 202 I CA -1.452 59.870 61.300 0.038 0.000 0.993 202 I CB 1.018 39.041 38.000 0.038 0.000 1.237 202 I HN -0.313 nan 8.210 nan 0.000 0.443 203 N N 2.646 121.396 118.700 0.083 0.000 2.663 203 N HA 0.195 4.935 4.740 0.000 0.000 0.250 203 N C -1.376 174.228 175.510 0.157 0.000 1.129 203 N CA -0.270 52.836 53.050 0.092 0.000 0.995 203 N CB -0.156 38.368 38.487 0.062 0.000 1.324 203 N HN 0.584 nan 8.380 nan 0.000 0.512 204 F N 5.230 125.165 119.950 -0.025 0.000 2.434 204 F HA 0.208 4.735 4.527 0.000 0.000 0.358 204 F C 1.476 177.256 175.800 -0.032 0.000 1.136 204 F CA -1.265 56.710 58.000 -0.042 0.000 1.157 204 F CB 0.195 39.134 39.000 -0.102 0.000 1.167 204 F HN 0.498 nan 8.300 nan 0.000 0.539 205 I N 3.324 123.726 120.570 -0.279 0.000 3.059 205 I HA 0.382 4.553 4.170 0.000 0.000 0.270 205 I C 0.884 176.658 176.117 -0.571 0.000 1.238 205 I CA 0.978 62.084 61.300 -0.323 0.000 1.478 205 I CB -0.687 37.235 38.000 -0.131 0.000 1.097 205 I HN 0.663 nan 8.210 nan 0.000 0.455 206 G N 1.617 109.694 108.800 -1.205 0.000 2.342 206 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 206 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 206 G C -1.070 173.740 174.900 -0.150 0.000 1.243 206 G CA -0.474 44.087 45.100 -0.898 0.000 1.083 206 G HN 0.333 nan 8.290 nan 0.000 0.500 207 N N -0.744 118.086 118.700 0.217 0.000 2.444 207 N HA 0.484 5.225 4.740 0.000 0.000 0.255 207 N C -0.525 175.035 175.510 0.084 0.000 1.255 207 N CA 0.114 53.285 53.050 0.201 0.000 0.933 207 N CB 1.718 40.273 38.487 0.114 0.000 1.143 207 N HN 0.609 nan 8.380 nan 0.000 0.453 208 V N 1.402 121.371 119.914 0.091 0.000 2.569 208 V HA 0.138 4.259 4.120 0.000 0.000 0.301 208 V C -0.237 175.882 176.094 0.043 0.000 1.044 208 V CA -0.726 61.604 62.300 0.050 0.000 0.874 208 V CB 1.740 33.599 31.823 0.060 0.000 1.002 208 V HN 0.562 nan 8.190 nan 0.000 0.424 209 E N 2.950 123.161 120.200 0.017 0.000 2.383 209 E HA 0.347 4.697 4.350 0.000 0.000 0.264 209 E C 0.833 177.441 176.600 0.014 0.000 1.050 209 E CA 0.201 56.610 56.400 0.015 0.000 0.896 209 E CB 1.536 31.238 29.700 0.003 0.000 0.982 209 E HN 0.775 nan 8.360 nan 0.000 0.424 210 A N 3.326 126.160 122.820 0.023 0.000 2.167 210 A HA -0.132 4.188 4.320 0.000 0.000 0.214 210 A C 1.842 179.434 177.584 0.012 0.000 1.151 210 A CA 0.625 52.679 52.037 0.029 0.000 0.735 210 A CB -0.345 18.681 19.000 0.044 0.000 0.802 210 A HN 0.648 nan 8.150 nan 0.000 0.467 211 R N -0.519 119.983 120.500 0.002 0.000 2.235 211 R HA -0.019 4.321 4.340 0.000 0.000 0.213 211 R C -0.228 176.059 176.300 -0.021 0.000 1.059 211 R CA 1.342 57.440 56.100 -0.004 0.000 0.997 211 R CB -0.293 30.005 30.300 -0.003 0.000 0.884 211 R HN 0.256 nan 8.270 nan 0.000 0.462 212 D N 0.985 121.361 120.400 -0.039 0.000 2.363 212 D HA 0.106 4.746 4.640 0.000 0.000 0.214 212 D C 1.715 177.927 176.300 -0.146 0.000 1.093 212 D CA -0.029 53.928 54.000 -0.073 0.000 0.837 212 D CB 0.298 41.059 40.800 -0.065 0.000 0.948 212 D HN 0.198 nan 8.370 nan 0.000 0.507 213 L N 0.179 121.313 121.223 -0.149 0.000 2.013 213 L HA -0.161 4.179 4.340 0.000 0.000 0.212 213 L C 2.121 178.701 176.870 -0.484 0.000 1.073 213 L CA 1.127 55.762 54.840 -0.343 0.000 0.753 213 L CB -0.364 41.669 42.059 -0.044 0.000 0.890 213 L HN 0.060 nan 8.230 nan 0.000 0.432 214 L N -0.761 120.362 121.223 -0.166 0.000 2.610 214 L HA -0.053 4.287 4.340 0.000 0.000 0.232 214 L C 0.734 177.548 176.870 -0.093 0.000 1.149 214 L CA 0.169 54.965 54.840 -0.074 0.000 0.872 214 L CB -0.257 41.817 42.059 0.024 0.000 0.992 214 L HN 0.147 nan 8.230 nan 0.000 0.447 215 D N 0.095 120.412 120.400 -0.138 0.000 2.643 215 D HA 0.022 4.662 4.640 0.000 0.000 0.244 215 D C -0.191 176.041 176.300 -0.113 0.000 1.257 215 D CA -0.146 53.797 54.000 -0.095 0.000 0.831 215 D CB 0.006 40.763 40.800 -0.072 0.000 1.043 215 D HN 0.014 nan 8.370 nan 0.000 0.488 216 D N 0.463 120.765 120.400 -0.163 0.000 2.740 216 D HA -0.164 4.476 4.640 0.000 0.000 0.231 216 D C 1.550 177.778 176.300 -0.121 0.000 1.194 216 D CA 0.668 54.585 54.000 -0.138 0.000 0.673 216 D CB -0.739 40.032 40.800 -0.048 0.000 0.995 216 D HN 0.343 nan 8.370 nan 0.000 0.411 217 V N -2.599 117.212 119.914 -0.172 0.000 3.235 217 V HA 0.495 4.615 4.120 0.000 0.000 0.259 217 V C 0.747 176.803 176.094 -0.063 0.000 1.133 217 V CA 1.591 63.830 62.300 -0.102 0.000 1.128 217 V CB 0.482 32.248 31.823 -0.094 0.000 0.757 217 V HN 0.548 nan 8.190 nan 0.000 0.469 218 A N -0.709 122.072 122.820 -0.066 0.000 2.601 218 A HA 0.557 4.877 4.320 0.000 0.000 0.291 218 A C -0.093 177.540 177.584 0.081 0.000 1.075 218 A CA 0.134 52.184 52.037 0.022 0.000 0.671 218 A CB 0.742 19.778 19.000 0.061 0.000 1.277 218 A HN 0.094 nan 8.150 nan 0.000 0.417 219 D N -0.526 119.946 120.400 0.120 0.000 2.327 219 D HA 0.165 4.806 4.640 0.000 0.000 0.205 219 D C -0.149 176.278 176.300 0.210 0.000 0.989 219 D CA 1.263 55.359 54.000 0.161 0.000 0.873 219 D CB 0.844 41.716 40.800 0.120 0.000 0.955 219 D HN 0.165 nan 8.370 nan 0.000 0.515 220 V N 1.913 121.948 119.914 0.202 0.000 2.482 220 V HA 0.196 4.317 4.120 0.000 0.000 0.295 220 V C -0.316 175.911 176.094 0.222 0.000 1.026 220 V CA -0.666 61.755 62.300 0.201 0.000 0.856 220 V CB 2.620 34.546 31.823 0.173 0.000 1.001 220 V HN -0.246 nan 8.190 nan 0.000 0.424 221 V N 6.135 126.198 119.914 0.249 0.000 2.398 221 V HA 0.522 4.642 4.120 0.000 0.000 0.286 221 V C 0.004 176.202 176.094 0.174 0.000 1.026 221 V CA -0.532 61.910 62.300 0.237 0.000 0.868 221 V CB 1.972 33.995 31.823 0.334 0.000 0.982 221 V HN 0.725 nan 8.190 nan 0.000 0.443 222 V N 2.799 122.822 119.914 0.182 0.000 2.532 222 V HA 0.969 5.089 4.120 0.000 0.000 0.295 222 V C -0.303 175.897 176.094 0.175 0.000 1.041 222 V CA 0.152 62.560 62.300 0.181 0.000 0.926 222 V CB 1.726 33.672 31.823 0.205 0.000 0.992 222 V HN 0.914 nan 8.190 nan 0.000 0.457 223 T N 2.367 117.032 114.554 0.185 0.000 2.665 223 T HA 0.442 4.793 4.350 0.000 0.000 0.303 223 T C -1.627 173.200 174.700 0.211 0.000 1.334 223 T CA 0.069 62.268 62.100 0.166 0.000 1.011 223 T CB 1.669 70.605 68.868 0.113 0.000 1.573 223 T HN 1.199 nan 8.240 nan 0.000 0.492 224 D N -0.333 120.175 120.400 0.179 0.000 2.253 224 D HA 0.517 5.157 4.640 0.000 0.000 0.249 224 D C 1.506 177.895 176.300 0.149 0.000 1.049 224 D CA -0.136 53.988 54.000 0.206 0.000 0.929 224 D CB 0.761 41.670 40.800 0.181 0.000 1.176 224 D HN 0.623 nan 8.370 nan 0.000 0.437 225 G N 0.841 109.720 108.800 0.132 0.000 2.505 225 G HA2 -0.362 3.598 3.960 0.000 0.000 0.220 225 G HA3 -0.362 3.598 3.960 0.000 0.000 0.220 225 G C 1.070 176.005 174.900 0.058 0.000 1.145 225 G CA 0.587 45.718 45.100 0.052 0.000 0.761 225 G HN 0.562 nan 8.290 nan 0.000 0.571 226 F N 1.775 121.732 119.950 0.012 0.000 2.046 226 F HA -0.130 4.398 4.527 0.000 0.000 0.297 226 F C 2.974 178.777 175.800 0.004 0.000 1.123 226 F CA 2.331 60.334 58.000 0.005 0.000 1.199 226 F CB -0.446 38.562 39.000 0.013 0.000 0.972 226 F HN 0.117 nan 8.300 nan 0.000 0.474 227 T N -0.199 114.443 114.554 0.146 0.000 2.962 227 T HA -0.052 4.298 4.350 0.000 0.000 0.270 227 T C 2.008 176.681 174.700 -0.044 0.000 1.088 227 T CA 1.005 63.129 62.100 0.041 0.000 1.127 227 T CB -0.915 68.034 68.868 0.136 0.000 0.883 227 T HN 0.491 nan 8.240 nan 0.000 0.493 228 G N 1.833 110.610 108.800 -0.039 0.000 2.414 228 G HA2 -0.239 3.721 3.960 0.000 0.000 0.215 228 G HA3 -0.239 3.721 3.960 0.000 0.000 0.215 228 G C 1.609 176.435 174.900 -0.124 0.000 1.188 228 G CA 0.462 45.524 45.100 -0.062 0.000 0.783 228 G HN 0.427 nan 8.290 nan 0.000 0.537 229 N N 0.548 119.145 118.700 -0.172 0.000 2.188 229 N HA -0.094 4.646 4.740 0.000 0.000 0.184 229 N C 2.280 177.647 175.510 -0.238 0.000 1.018 229 N CA 1.200 54.125 53.050 -0.208 0.000 0.858 229 N CB -0.167 38.187 38.487 -0.222 0.000 0.989 229 N HN 0.163 nan 8.380 nan 0.000 0.426 230 V N 0.491 120.221 119.914 -0.306 0.000 2.427 230 V HA -0.138 3.982 4.120 0.000 0.000 0.248 230 V C 2.264 178.270 176.094 -0.147 0.000 1.051 230 V CA 1.718 63.862 62.300 -0.260 0.000 1.048 230 V CB -0.766 30.869 31.823 -0.314 0.000 0.666 230 V HN 0.353 nan 8.190 nan 0.000 0.456 231 T N 0.300 114.789 114.554 -0.107 0.000 2.821 231 T HA -0.148 4.202 4.350 0.000 0.000 0.267 231 T C 1.855 176.521 174.700 -0.056 0.000 1.046 231 T CA 1.694 63.765 62.100 -0.050 0.000 1.139 231 T CB -0.238 68.627 68.868 -0.005 0.000 0.871 231 T HN 0.300 nan 8.240 nan 0.000 0.454 232 L N 1.694 122.858 121.223 -0.099 0.000 2.027 232 L HA 0.025 4.365 4.340 0.000 0.000 0.206 232 L C 2.715 179.469 176.870 -0.193 0.000 1.074 232 L CA 2.464 57.221 54.840 -0.140 0.000 0.745 232 L CB -0.858 41.099 42.059 -0.171 0.000 0.898 232 L HN 0.192 nan 8.230 nan 0.000 0.433 233 K N -1.447 118.848 120.400 -0.174 0.000 2.148 233 K HA -0.078 4.242 4.320 0.000 0.000 0.204 233 K C 1.941 178.465 176.600 -0.128 0.000 1.050 233 K CA 1.878 58.064 56.287 -0.168 0.000 0.942 233 K CB -1.845 30.566 32.500 -0.147 0.000 0.724 233 K HN 0.580 nan 8.250 nan 0.000 0.446 234 T N 1.502 115.998 114.554 -0.096 0.000 2.674 234 T HA -0.072 4.278 4.350 0.000 0.000 0.265 234 T C 2.037 176.711 174.700 -0.044 0.000 1.039 234 T CA 1.401 63.465 62.100 -0.060 0.000 1.150 234 T CB -0.308 68.535 68.868 -0.040 0.000 0.864 234 T HN 0.350 nan 8.240 nan 0.000 0.427 235 L N 0.723 121.932 121.223 -0.024 0.000 1.970 235 L HA -0.176 4.164 4.340 0.000 0.000 0.212 235 L C 2.859 179.750 176.870 0.035 0.000 1.071 235 L CA 1.881 56.748 54.840 0.046 0.000 0.751 235 L CB -0.610 41.536 42.059 0.144 0.000 0.889 235 L HN 0.408 nan 8.230 nan 0.000 0.432 236 E N 0.229 120.357 120.200 -0.121 0.000 2.021 236 E HA -0.244 4.106 4.350 0.000 0.000 0.200 236 E C 2.125 178.683 176.600 -0.070 0.000 1.015 236 E CA 1.621 57.914 56.400 -0.179 0.000 0.824 236 E CB -0.409 28.980 29.700 -0.519 0.000 0.762 236 E HN 0.435 nan 8.360 nan 0.000 0.454 237 G N 0.379 109.126 108.800 -0.088 0.000 2.469 237 G HA2 -0.369 3.592 3.960 0.000 0.000 0.219 237 G HA3 -0.369 3.592 3.960 0.000 0.000 0.219 237 G C 1.752 176.614 174.900 -0.063 0.000 1.150 237 G CA 1.178 46.240 45.100 -0.063 0.000 0.763 237 G HN 0.410 nan 8.290 nan 0.000 0.561 238 S N 0.682 116.346 115.700 -0.059 0.000 2.370 238 S HA -0.052 4.418 4.470 0.000 0.000 0.226 238 S C 2.716 177.233 174.600 -0.137 0.000 1.033 238 S CA 1.836 59.995 58.200 -0.068 0.000 1.011 238 S CB -0.490 62.685 63.200 -0.043 0.000 0.852 238 S HN 0.621 nan 8.310 nan 0.000 0.457 239 A N 1.494 124.208 122.820 -0.177 0.000 1.858 239 A HA 0.052 4.372 4.320 0.000 0.000 0.216 239 A C 2.222 179.475 177.584 -0.553 0.000 1.190 239 A CA 1.520 53.279 52.037 -0.464 0.000 0.617 239 A CB -0.989 17.784 19.000 -0.379 0.000 0.827 239 A HN 0.555 nan 8.150 nan 0.000 0.443 240 L N -0.343 120.738 121.223 -0.237 0.000 1.956 240 L HA -0.272 4.068 4.340 0.000 0.000 0.216 240 L C 3.357 180.203 176.870 -0.039 0.000 1.073 240 L CA 1.804 56.600 54.840 -0.073 0.000 0.762 240 L CB -0.989 41.072 42.059 0.004 0.000 0.889 240 L HN 0.556 nan 8.230 nan 0.000 0.433 241 S N 0.627 116.300 115.700 -0.045 0.000 2.380 241 S HA -0.264 4.206 4.470 0.000 0.000 0.229 241 S C 2.002 176.600 174.600 -0.002 0.000 1.050 241 S CA 2.399 60.589 58.200 -0.016 0.000 1.100 241 S CB -0.930 62.256 63.200 -0.023 0.000 0.984 241 S HN 0.346 nan 8.310 nan 0.000 0.434 242 I N -0.026 120.516 120.570 -0.046 0.000 2.226 242 I HA -0.168 4.002 4.170 0.000 0.000 0.245 242 I C 2.209 178.407 176.117 0.135 0.000 1.100 242 I CA 1.232 62.534 61.300 0.004 0.000 1.374 242 I CB -0.643 37.327 38.000 -0.049 0.000 1.057 242 I HN 0.253 nan 8.210 nan 0.000 0.413 243 F N 1.429 121.394 119.950 0.025 0.000 2.075 243 F HA -0.106 4.421 4.527 0.000 0.000 0.297 243 F C 1.875 177.686 175.800 0.017 0.000 1.113 243 F CA 0.639 58.652 58.000 0.021 0.000 1.218 243 F CB -1.135 37.879 39.000 0.024 0.000 0.984 243 F HN 0.001 nan 8.300 nan 0.000 0.472 248 D N 1.320 121.739 120.400 0.031 0.000 2.249 248 D HA 0.159 4.800 4.640 0.000 0.000 0.205 248 D C 1.348 177.659 176.300 0.018 0.000 0.962 248 D CA 1.139 55.153 54.000 0.024 0.000 0.860 248 D CB 0.236 41.052 40.800 0.026 0.000 0.955 248 D HN 0.334 nan 8.370 nan 0.000 0.505 252 S N 0.068 115.771 115.700 0.005 0.000 2.427 252 S HA 0.165 4.635 4.470 0.000 0.000 0.224 252 S C 1.639 176.241 174.600 0.004 0.000 1.047 252 S CA 1.625 59.828 58.200 0.005 0.000 0.953 252 S CB -0.034 63.170 63.200 0.007 0.000 0.824 252 S HN 0.312 nan 8.310 nan 0.000 0.502 253 T N 0.680 115.235 114.554 0.003 0.000 2.993 253 T HA 0.507 4.857 4.350 0.000 0.000 0.260 253 T C -0.210 174.490 174.700 0.000 0.000 0.939 253 T CA -0.205 61.896 62.100 0.002 0.000 0.886 253 T CB 0.210 69.079 68.868 0.002 0.000 1.209 253 T HN 0.138 nan 8.240 nan 0.000 0.518 263 L N 0.648 121.857 121.223 -0.023 0.000 2.558 263 L HA 0.541 4.881 4.340 0.000 0.000 0.301 263 L C 1.813 178.663 176.870 -0.034 0.000 1.267 263 L CA 1.982 56.807 54.840 -0.025 0.000 0.854 263 L CB -1.011 41.034 42.059 -0.024 0.000 1.103 263 L HN 1.698 nan 8.230 nan 0.000 0.522 264 K N 2.525 122.905 120.400 -0.034 0.000 2.057 264 K HA -0.061 4.259 4.320 0.000 0.000 0.207 264 K C 0.567 177.139 176.600 -0.047 0.000 1.049 264 K CA 1.661 57.923 56.287 -0.041 0.000 0.931 264 K CB -1.928 30.551 32.500 -0.035 0.000 0.714 264 K HN 0.976 nan 8.250 nan 0.000 0.440 265 P HA -0.094 nan 4.420 nan 0.000 0.218 265 P C 1.752 179.027 177.300 -0.042 0.000 1.152 265 P CA 1.941 65.017 63.100 -0.039 0.000 0.826 265 P CB -0.009 31.673 31.700 -0.031 0.000 0.790 266 K N 0.781 121.158 120.400 -0.037 0.000 2.057 266 K HA -0.044 4.276 4.320 0.000 0.000 0.207 266 K C 2.608 179.180 176.600 -0.046 0.000 1.049 266 K CA 2.191 58.458 56.287 -0.035 0.000 0.931 266 K CB -2.057 30.427 32.500 -0.027 0.000 0.714 266 K HN 0.169 nan 8.250 nan 0.000 0.440 267 L N 0.702 121.891 121.223 -0.058 0.000 2.141 267 L HA 0.133 4.473 4.340 0.000 0.000 0.209 267 L C 3.017 179.819 176.870 -0.114 0.000 1.094 267 L CA 2.938 57.727 54.840 -0.085 0.000 0.763 267 L CB -2.229 39.773 42.059 -0.095 0.000 0.908 267 L HN 0.719 nan 8.230 nan 0.000 0.437 268 K N 0.558 120.899 120.400 -0.098 0.000 2.103 268 K HA 0.065 4.386 4.320 0.000 0.000 0.207 268 K C 1.570 178.118 176.600 -0.086 0.000 1.048 268 K CA 1.938 58.164 56.287 -0.102 0.000 0.930 268 K CB -1.608 30.847 32.500 -0.075 0.000 0.716 268 K HN 1.203 nan 8.250 nan 0.000 0.444 276 Y N 0.969 121.247 120.300 -0.036 0.000 2.193 276 Y HA -0.167 4.383 4.550 0.000 0.000 0.285 276 Y C 2.660 178.403 175.900 -0.262 0.000 1.166 276 Y CA 2.511 60.556 58.100 -0.092 0.000 1.181 276 Y CB 0.214 38.610 38.460 -0.106 0.000 0.976 276 Y HN 0.646 nan 8.280 nan 0.000 0.520 277 S N -0.816 114.706 115.700 -0.297 0.000 2.851 277 S HA 0.017 4.488 4.470 0.000 0.000 0.227 277 S C 1.097 175.660 174.600 -0.061 0.000 0.958 277 S CA 0.527 58.509 58.200 -0.363 0.000 0.990 277 S CB -1.493 61.565 63.200 -0.236 0.000 0.790 277 S HN 0.553 nan 8.310 nan 0.000 0.509 278 N N -0.056 118.621 118.700 -0.039 0.000 2.235 278 N HA 0.277 5.018 4.740 0.000 0.000 0.209 278 N C 0.700 176.111 175.510 -0.164 0.000 1.122 278 N CA -0.426 52.572 53.050 -0.088 0.000 0.845 278 N CB -0.515 37.880 38.487 -0.154 0.000 1.004 278 N HN 0.662 nan 8.380 nan 0.000 0.499 279 Y N -1.351 118.993 120.300 0.074 0.000 2.500 279 Y HA 0.394 4.944 4.550 0.000 0.000 0.246 279 Y C 1.893 177.868 175.900 0.124 0.000 1.146 279 Y CA 0.369 58.528 58.100 0.098 0.000 1.230 279 Y CB 1.455 39.968 38.460 0.090 0.000 1.214 279 Y HN 0.374 nan 8.280 nan 0.000 0.526 280 G N -0.182 108.781 108.800 0.271 0.000 2.195 280 G HA2 0.054 4.014 3.960 0.000 0.000 0.224 280 G HA3 0.054 4.014 3.960 0.000 0.000 0.224 280 G C 0.474 175.476 174.900 0.171 0.000 0.990 280 G CA -0.201 45.020 45.100 0.202 0.000 0.639 280 G HN 1.077 nan 8.290 nan 0.000 0.514 281 G N -1.123 107.802 108.800 0.209 0.000 2.587 281 G HA2 0.527 4.487 3.960 0.000 0.000 0.686 281 G HA3 0.527 4.487 3.960 0.000 0.000 0.686 281 G C -0.113 174.714 174.900 -0.122 0.000 1.236 281 G CA 0.787 45.837 45.100 -0.084 0.000 0.820 281 G HN 2.152 nan 8.290 nan 0.000 0.645 282 A N 0.558 123.221 122.820 -0.261 0.000 2.290 282 A HA 0.894 5.214 4.320 0.000 0.000 0.310 282 A C 0.668 178.093 177.584 -0.265 0.000 1.202 282 A CA 0.769 52.640 52.037 -0.277 0.000 0.837 282 A CB 1.449 20.270 19.000 -0.299 0.000 1.139 282 A HN 2.119 nan 8.150 nan 0.000 0.509 283 S N 1.199 116.696 115.700 -0.338 0.000 2.687 283 S HA 0.627 5.097 4.470 0.000 0.000 0.283 283 S C -0.324 174.086 174.600 -0.316 0.000 1.170 283 S CA -0.528 57.533 58.200 -0.232 0.000 1.008 283 S CB 0.536 63.693 63.200 -0.072 0.000 1.026 283 S HN 0.598 nan 8.310 nan 0.000 0.541 284 L N 3.789 124.923 121.223 -0.149 0.000 2.407 284 L HA 0.398 4.738 4.340 0.000 0.000 0.261 284 L C -0.681 176.207 176.870 0.029 0.000 1.108 284 L CA -0.326 54.429 54.840 -0.142 0.000 0.995 284 L CB -0.255 41.739 42.059 -0.109 0.000 1.349 284 L HN 0.665 nan 8.230 nan 0.000 0.423 285 F N 1.727 121.582 119.950 -0.159 0.000 2.602 285 F HA 0.131 4.658 4.527 0.000 0.000 0.385 285 F C 1.517 177.273 175.800 -0.073 0.000 1.063 285 F CA 0.541 58.474 58.000 -0.113 0.000 1.233 285 F CB 0.761 39.685 39.000 -0.126 0.000 1.067 285 F HN 0.674 nan 8.300 nan 0.000 0.564 286 G N 3.147 112.031 108.800 0.139 0.000 2.284 286 G HA2 -0.207 3.753 3.960 0.000 0.000 0.201 286 G HA3 -0.207 3.753 3.960 0.000 0.000 0.201 286 G C -0.176 174.744 174.900 0.032 0.000 0.998 286 G CA -0.690 44.456 45.100 0.075 0.000 0.651 286 G HN 0.460 nan 8.290 nan 0.000 0.489 287 L N 0.648 121.885 121.223 0.025 0.000 2.439 287 L HA 0.407 4.747 4.340 0.000 0.000 0.261 287 L C 1.882 178.755 176.870 0.005 0.000 1.153 287 L CA -0.588 54.252 54.840 0.001 0.000 0.808 287 L CB 0.653 42.703 42.059 -0.015 0.000 1.126 287 L HN 0.003 nan 8.230 nan 0.000 0.460 288 K N 0.872 121.272 120.400 -0.001 0.000 2.281 288 K HA -0.005 4.316 4.320 0.000 0.000 0.203 288 K C 0.227 176.826 176.600 -0.002 0.000 1.046 288 K CA 0.957 57.243 56.287 -0.001 0.000 0.938 288 K CB 0.020 32.520 32.500 -0.001 0.000 0.737 288 K HN 0.672 nan 8.250 nan 0.000 0.458 289 A N 0.907 123.726 122.820 -0.001 0.000 2.574 289 A HA 0.425 4.745 4.320 0.000 0.000 0.297 289 A C -2.881 174.707 177.584 0.007 0.000 1.062 289 A CA -1.550 50.486 52.037 -0.001 0.000 0.686 289 A CB 1.101 20.098 19.000 -0.005 0.000 1.285 289 A HN -0.201 nan 8.150 nan 0.000 0.403 290 P HA 0.289 nan 4.420 nan 0.000 0.265 290 P C -0.736 176.570 177.300 0.009 0.000 1.222 290 P CA 0.246 63.363 63.100 0.029 0.000 0.767 290 P CB 0.561 32.284 31.700 0.038 0.000 0.801 291 V N 6.351 126.266 119.914 0.000 0.000 2.378 291 V HA 0.375 4.496 4.120 0.000 0.000 0.288 291 V C 0.302 176.373 176.094 -0.040 0.000 1.016 291 V CA -0.396 61.889 62.300 -0.024 0.000 0.840 291 V CB 1.194 32.993 31.823 -0.041 0.000 0.994 291 V HN 0.380 nan 8.190 nan 0.000 0.431 292 I N 4.550 125.094 120.570 -0.042 0.000 2.378 292 I HA 0.449 4.619 4.170 0.000 0.000 0.291 292 I C -0.049 176.014 176.117 -0.089 0.000 0.992 292 I CA -0.934 60.327 61.300 -0.065 0.000 1.154 292 I CB 1.940 39.917 38.000 -0.039 0.000 1.315 292 I HN 0.408 nan 8.210 nan 0.000 0.448 293 K N 6.569 126.888 120.400 -0.136 0.000 2.219 293 K HA 0.517 4.837 4.320 0.000 0.000 0.280 293 K C -0.417 176.060 176.600 -0.206 0.000 1.104 293 K CA -0.180 56.013 56.287 -0.156 0.000 0.925 293 K CB 0.458 32.848 32.500 -0.184 0.000 1.261 293 K HN 0.636 nan 8.250 nan 0.000 0.445 294 A N 5.069 127.809 122.820 -0.133 0.000 2.388 294 A HA 0.229 4.549 4.320 0.000 0.000 0.257 294 A C -0.405 177.095 177.584 -0.140 0.000 1.095 294 A CA -0.428 51.538 52.037 -0.118 0.000 0.791 294 A CB -0.076 18.917 19.000 -0.011 0.000 1.029 294 A HN 0.839 nan 8.150 nan 0.000 0.489 295 H N 1.385 120.469 119.070 0.024 0.000 3.064 295 H HA -0.014 4.542 4.556 0.000 0.000 0.329 295 H C 1.680 177.027 175.328 0.031 0.000 1.020 295 H CA 1.182 57.247 56.048 0.027 0.000 1.402 295 H CB 0.495 30.292 29.762 0.057 0.000 1.379 295 H HN 0.868 nan 8.280 nan 0.000 0.594 296 G N 2.121 110.984 108.800 0.104 0.000 2.432 296 G HA2 -0.258 3.702 3.960 0.000 0.000 0.219 296 G HA3 -0.258 3.702 3.960 0.000 0.000 0.219 296 G C 1.222 176.166 174.900 0.073 0.000 1.135 296 G CA 0.835 45.966 45.100 0.053 0.000 0.767 296 G HN 0.586 nan 8.290 nan 0.000 0.550 297 S N 0.085 115.865 115.700 0.133 0.000 2.699 297 S HA 0.471 4.941 4.470 0.000 0.000 0.251 297 S C 0.353 175.116 174.600 0.272 0.000 1.179 297 S CA -0.428 57.893 58.200 0.202 0.000 1.200 297 S CB 0.154 63.455 63.200 0.169 0.000 0.848 297 S HN -0.011 nan 8.310 nan 0.000 0.472 298 S N 2.963 118.819 115.700 0.259 0.000 2.499 298 S HA 0.313 4.783 4.470 0.000 0.000 0.275 298 S C 0.232 174.936 174.600 0.174 0.000 1.257 298 S CA -0.665 57.658 58.200 0.205 0.000 1.050 298 S CB 0.544 63.850 63.200 0.176 0.000 0.937 298 S HN 0.850 nan 8.310 nan 0.000 0.490 299 D N 2.320 122.770 120.400 0.083 0.000 2.511 299 D HA 0.579 5.219 4.640 0.000 0.000 0.276 299 D C 1.485 177.817 176.300 0.054 0.000 1.220 299 D CA -0.234 53.771 54.000 0.009 0.000 1.077 299 D CB -0.115 40.664 40.800 -0.035 0.000 1.126 299 D HN 0.384 nan 8.370 nan 0.000 0.583 300 S N -0.378 115.344 115.700 0.036 0.000 2.370 300 S HA -0.217 4.253 4.470 0.000 0.000 0.226 300 S C 1.779 176.442 174.600 0.106 0.000 1.033 300 S CA 1.623 59.860 58.200 0.062 0.000 1.011 300 S CB -1.002 62.216 63.200 0.030 0.000 0.852 300 S HN 0.477 nan 8.310 nan 0.000 0.457 301 N N 1.777 120.531 118.700 0.090 0.000 2.142 301 N HA 0.094 4.834 4.740 0.000 0.000 0.186 301 N C 1.952 177.583 175.510 0.202 0.000 1.023 301 N CA 1.405 54.541 53.050 0.144 0.000 0.852 301 N CB -0.602 37.932 38.487 0.078 0.000 0.998 301 N HN 0.509 nan 8.380 nan 0.000 0.424 302 A N 0.516 123.421 122.820 0.141 0.000 1.940 302 A HA -0.097 4.224 4.320 0.000 0.000 0.219 302 A C 2.340 180.017 177.584 0.156 0.000 1.176 302 A CA 1.326 53.452 52.037 0.148 0.000 0.631 302 A CB -0.805 18.277 19.000 0.137 0.000 0.814 302 A HN 0.126 nan 8.150 nan 0.000 0.446 303 V N -1.265 118.741 119.914 0.152 0.000 2.427 303 V HA -0.200 3.920 4.120 0.000 0.000 0.248 303 V C 2.226 178.403 176.094 0.139 0.000 1.051 303 V CA 1.901 64.279 62.300 0.131 0.000 1.048 303 V CB -0.909 30.987 31.823 0.121 0.000 0.666 303 V HN 0.669 nan 8.190 nan 0.000 0.456 304 F N 1.612 121.611 119.950 0.082 0.000 2.102 304 F HA -0.196 4.331 4.527 0.000 0.000 0.298 304 F C 2.495 178.376 175.800 0.136 0.000 1.105 304 F CA 1.825 59.886 58.000 0.102 0.000 1.239 304 F CB -0.290 38.748 39.000 0.063 0.000 0.991 304 F HN -0.056 nan 8.300 nan 0.000 0.474 305 R N 0.066 120.558 120.500 -0.013 0.000 2.193 305 R HA -0.079 4.261 4.340 0.000 0.000 0.229 305 R C 2.289 178.557 176.300 -0.054 0.000 1.110 305 R CA 1.104 57.173 56.100 -0.051 0.000 0.988 305 R CB -0.584 29.779 30.300 0.106 0.000 0.871 305 R HN 0.448 nan 8.270 nan 0.000 0.458 306 A N 0.148 122.957 122.820 -0.018 0.000 1.943 306 A HA 0.029 4.350 4.320 0.000 0.000 0.213 306 A C 1.985 179.540 177.584 -0.049 0.000 1.181 306 A CA 0.585 52.622 52.037 -0.001 0.000 0.653 306 A CB -0.138 18.880 19.000 0.030 0.000 0.833 306 A HN 0.155 nan 8.150 nan 0.000 0.451 307 I N -0.733 119.784 120.570 -0.088 0.000 2.252 307 I HA -0.221 3.949 4.170 0.000 0.000 0.245 307 I C 2.684 178.695 176.117 -0.177 0.000 1.102 307 I CA 1.493 62.742 61.300 -0.085 0.000 1.385 307 I CB -0.362 37.633 38.000 -0.009 0.000 1.064 307 I HN 0.377 nan 8.210 nan 0.000 0.414 308 R N 0.950 121.276 120.500 -0.290 0.000 2.091 308 R HA -0.244 4.096 4.340 0.000 0.000 0.238 308 R C 2.338 178.521 176.300 -0.195 0.000 1.136 308 R CA 1.741 57.660 56.100 -0.302 0.000 0.959 308 R CB -0.208 29.933 30.300 -0.265 0.000 0.856 308 R HN 0.405 nan 8.270 nan 0.000 0.437 309 Q N -0.378 119.366 119.800 -0.093 0.000 2.079 309 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 309 Q C 1.949 177.942 176.000 -0.011 0.000 0.974 309 Q CA 1.634 57.435 55.803 -0.004 0.000 0.840 309 Q CB -0.100 28.684 28.738 0.076 0.000 0.898 309 Q HN 0.474 nan 8.270 nan 0.000 0.430 310 A N 1.026 123.824 122.820 -0.036 0.000 1.902 310 A HA -0.220 4.100 4.320 0.000 0.000 0.217 310 A C 2.082 179.621 177.584 -0.075 0.000 1.181 310 A CA 1.497 53.516 52.037 -0.030 0.000 0.623 310 A CB -0.614 18.368 19.000 -0.030 0.000 0.818 310 A HN 0.348 nan 8.150 nan 0.000 0.443 311 R N 0.338 120.747 120.500 -0.152 0.000 2.080 311 R HA -0.110 4.230 4.340 0.000 0.000 0.236 311 R C 0.673 176.866 176.300 -0.179 0.000 1.137 311 R CA 1.353 57.321 56.100 -0.221 0.000 0.943 311 R CB -0.242 29.789 30.300 -0.448 0.000 0.846 311 R HN 0.727 nan 8.270 nan 0.000 0.431 315 S N 0.320 115.980 115.700 -0.066 0.000 2.399 315 S HA -0.252 4.218 4.470 0.000 0.000 0.231 315 S C 1.533 176.097 174.600 -0.060 0.000 1.022 315 S CA 2.249 60.411 58.200 -0.062 0.000 0.983 315 S CB -0.250 62.906 63.200 -0.074 0.000 0.803 315 S HN 0.565 nan 8.310 nan 0.000 0.480 316 Q N 1.437 121.194 119.800 -0.072 0.000 2.415 316 Q HA 0.255 4.595 4.340 0.000 0.000 0.206 316 Q C -0.239 175.722 176.000 -0.065 0.000 0.946 316 Q CA -0.016 55.741 55.803 -0.076 0.000 0.951 316 Q CB -0.415 28.259 28.738 -0.106 0.000 1.026 316 Q HN 0.541 nan 8.270 nan 0.000 0.510 317 N N -0.678 117.990 118.700 -0.054 0.000 2.705 317 N HA -0.203 4.538 4.740 0.000 0.000 0.255 317 N C 0.163 175.642 175.510 -0.052 0.000 1.008 317 N CA 0.537 53.560 53.050 -0.045 0.000 0.742 317 N CB -1.070 37.393 38.487 -0.039 0.000 0.906 317 N HN 0.137 nan 8.380 nan 0.000 0.541 318 V N -0.100 119.779 119.914 -0.059 0.000 2.453 318 V HA -0.156 3.964 4.120 0.000 0.000 0.247 318 V C 2.325 178.378 176.094 -0.068 0.000 1.048 318 V CA 2.271 64.527 62.300 -0.074 0.000 1.049 318 V CB -0.210 31.566 31.823 -0.078 0.000 0.672 318 V HN 0.636 nan 8.190 nan 0.000 0.457 319 A N -0.326 122.466 122.820 -0.046 0.000 2.014 319 A HA 0.081 4.401 4.320 0.000 0.000 0.218 319 A C 2.317 179.883 177.584 -0.030 0.000 1.163 319 A CA 1.613 53.629 52.037 -0.035 0.000 0.652 319 A CB -0.416 18.571 19.000 -0.021 0.000 0.808 319 A HN 0.521 nan 8.150 nan 0.000 0.449 320 A N -0.097 122.705 122.820 -0.030 0.000 1.930 320 A HA 0.138 4.458 4.320 0.000 0.000 0.215 320 A C 2.058 179.626 177.584 -0.027 0.000 1.176 320 A CA 1.066 53.089 52.037 -0.024 0.000 0.632 320 A CB -0.487 18.499 19.000 -0.023 0.000 0.819 320 A HN 0.438 nan 8.150 nan 0.000 0.445 321 L N -0.579 120.623 121.223 -0.035 0.000 2.083 321 L HA -0.141 4.199 4.340 0.000 0.000 0.209 321 L C 2.390 179.239 176.870 -0.035 0.000 1.083 321 L CA 1.100 55.918 54.840 -0.036 0.000 0.752 321 L CB -0.626 41.407 42.059 -0.044 0.000 0.899 321 L HN 0.316 nan 8.230 nan 0.000 0.433 322 I N -0.261 120.284 120.570 -0.043 0.000 2.286 322 I HA -0.310 3.860 4.170 0.000 0.000 0.248 322 I C 2.772 178.879 176.117 -0.017 0.000 1.115 322 I CA 1.239 62.517 61.300 -0.036 0.000 1.392 322 I CB -0.146 37.825 38.000 -0.049 0.000 1.065 322 I HN 0.374 nan 8.210 nan 0.000 0.418 323 Q N 0.404 120.194 119.800 -0.016 0.000 2.170 323 Q HA -0.218 4.122 4.340 0.000 0.000 0.203 323 Q C 1.920 177.915 176.000 -0.008 0.000 0.976 323 Q CA 1.266 57.064 55.803 -0.008 0.000 0.858 323 Q CB 0.232 28.965 28.738 -0.008 0.000 0.907 323 Q HN 0.400 nan 8.270 nan 0.000 0.433 324 E N 0.065 120.258 120.200 -0.012 0.000 2.170 324 E HA -0.087 4.263 4.350 0.000 0.000 0.191 324 E C 1.599 178.193 176.600 -0.010 0.000 0.981 324 E CA 0.537 56.931 56.400 -0.011 0.000 0.830 324 E CB 0.231 29.923 29.700 -0.013 0.000 0.775 324 E HN 0.346 nan 8.360 nan 0.000 0.470 325 E N 0.501 120.694 120.200 -0.012 0.000 2.482 325 E HA -0.023 4.327 4.350 0.000 0.000 0.196 325 E C 1.870 178.466 176.600 -0.007 0.000 1.047 325 E CA 0.137 56.531 56.400 -0.010 0.000 0.869 325 E CB 0.236 29.929 29.700 -0.011 0.000 0.836 325 E HN 0.043 nan 8.360 nan 0.000 0.520 326 V N 1.012 120.923 119.914 -0.004 0.000 3.235 326 V HA -0.055 4.065 4.120 0.000 0.000 0.259 326 V C 0.851 176.942 176.094 -0.005 0.000 1.133 326 V CA 0.511 62.810 62.300 -0.001 0.000 1.128 326 V CB -0.118 31.710 31.823 0.007 0.000 0.757 326 V HN 0.110 nan 8.190 nan 0.000 0.469 327 K N 1.338 121.734 120.400 -0.006 0.000 2.448 327 K HA -0.004 4.316 4.320 0.000 0.000 0.278 327 K C 1.240 177.834 176.600 -0.010 0.000 1.009 327 K CA 0.119 56.403 56.287 -0.007 0.000 0.995 327 K CB 0.555 33.051 32.500 -0.006 0.000 0.917 327 K HN 0.492 nan 8.250 nan 0.000 0.481 328 E N 1.908 122.101 120.200 -0.010 0.000 2.265 328 E HA -0.256 4.094 4.350 0.000 0.000 0.196 328 E C 1.359 177.952 176.600 -0.012 0.000 0.996 328 E CA 1.010 57.402 56.400 -0.013 0.000 0.832 328 E CB -0.002 29.689 29.700 -0.013 0.000 0.756 328 E HN 0.643 nan 8.360 nan 0.000 0.491 329 E N 1.469 121.664 120.200 -0.010 0.000 2.268 329 E HA -0.152 4.198 4.350 0.000 0.000 0.195 329 E C 1.398 177.992 176.600 -0.009 0.000 0.995 329 E CA 0.872 57.267 56.400 -0.009 0.000 0.836 329 E CB 0.193 29.889 29.700 -0.007 0.000 0.763 329 E HN 0.294 nan 8.360 nan 0.000 0.491 330 K N -0.892 119.502 120.400 -0.010 0.000 2.354 330 K HA 0.061 4.381 4.320 0.000 0.000 0.194 330 K C 1.838 178.431 176.600 -0.013 0.000 1.045 330 K CA 0.933 57.214 56.287 -0.010 0.000 1.026 330 K CB 0.650 33.145 32.500 -0.009 0.000 0.866 330 K HN 0.075 nan 8.250 nan 0.000 0.530 331 T N -1.126 113.418 114.554 -0.016 0.000 3.040 331 T HA 0.032 4.382 4.350 0.000 0.000 0.252 331 T C 1.240 175.925 174.700 -0.024 0.000 1.064 331 T CA 0.402 62.488 62.100 -0.023 0.000 1.110 331 T CB 0.089 68.940 68.868 -0.029 0.000 0.921 331 T HN -0.110 nan 8.240 nan 0.000 0.480 332 D N 1.607 121.995 120.400 -0.020 0.000 2.165 332 D HA 0.207 4.848 4.640 0.000 0.000 0.213 332 D C 0.839 177.131 176.300 -0.013 0.000 0.983 332 D CA 1.040 55.029 54.000 -0.018 0.000 0.881 332 D CB 0.014 40.805 40.800 -0.015 0.000 1.028 332 D HN 0.431 nan 8.370 nan 0.000 0.457 333 E N 0.000 120.194 120.200 -0.010 0.000 2.725 333 E HA 0.000 4.350 4.350 0.000 0.000 0.291 333 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 333 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 333 E HN 0.000 nan 8.360 nan 0.000 0.440