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 2vhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIHLYDAKSF AKLRAAQYAA FHTDAPGSWF DHTSGVLESV EDGTPVLAIG DATA SEQUENCE VESGDAIVFD KNAQRIVAYK EKSVKAEDGS VSVVQVENGF MKQGHRGWLV DATA SEQUENCE DLTGELVGCS PVVAEFGGHR YASGMVIVTG KGNSGKTPLV HALGEALGGK DATA SEQUENCE DKYATVRFGE PLSGYNTDFN VFVDDIARAM LQHRVIVIDS LKNVIXXXXX DATA SEQUENCE XXXXXXISRG AFDLLSDIGA MAASRGCVVI ASLGPTSNDD KIVELVKEAS DATA SEQUENCE RSNSTSLVIS TDVDGEWQVL TRTGEGLQRL THTLQTSYGE HSVLTIHTSK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.422 32.600 -0.297 0.000 1.302 2 I N -1.178 119.245 120.570 -0.246 0.000 2.677 2 I HA 0.579 4.749 4.170 0.000 0.000 0.305 2 I C -1.027 174.822 176.117 -0.447 0.000 0.988 2 I CA -0.348 60.832 61.300 -0.201 0.000 1.260 2 I CB 1.139 39.083 38.000 -0.092 0.000 1.410 2 I HN 0.513 nan 8.210 nan 0.000 0.523 3 H N 5.152 124.169 119.070 -0.088 0.000 2.717 3 H HA 0.555 5.111 4.556 0.000 0.000 0.366 3 H C -1.048 174.015 175.328 -0.441 0.000 1.132 3 H CA -0.632 55.260 56.048 -0.260 0.000 1.180 3 H CB 2.512 32.117 29.762 -0.263 0.000 1.678 3 H HN 0.517 nan 8.280 nan 0.000 0.537 4 L N 2.843 123.823 121.223 -0.405 0.000 2.325 4 L HA 0.428 4.768 4.340 0.000 0.000 0.278 4 L C -1.067 175.475 176.870 -0.545 0.000 1.023 4 L CA -0.767 53.868 54.840 -0.342 0.000 0.811 4 L CB 0.903 42.872 42.059 -0.150 0.000 1.249 4 L HN 0.454 nan 8.230 nan 0.000 0.431 5 Y N -0.099 120.250 120.300 0.082 0.000 2.524 5 Y HA 0.409 4.959 4.550 0.000 0.000 0.347 5 Y C -0.391 175.542 175.900 0.055 0.000 1.005 5 Y CA -1.405 56.752 58.100 0.094 0.000 1.025 5 Y CB 1.789 40.338 38.460 0.147 0.000 1.275 5 Y HN 0.621 nan 8.280 nan 0.000 0.460 6 D N -0.091 120.454 120.400 0.241 0.000 2.621 6 D HA 0.602 5.242 4.640 0.000 0.000 0.255 6 D C 0.908 177.310 176.300 0.171 0.000 1.122 6 D CA -0.461 53.628 54.000 0.147 0.000 1.096 6 D CB 0.710 41.567 40.800 0.095 0.000 1.282 6 D HN 0.562 nan 8.370 nan 0.000 0.619 7 A N 0.093 122.979 122.820 0.110 0.000 1.873 7 A HA -0.266 4.054 4.320 0.000 0.000 0.218 7 A C 1.868 179.541 177.584 0.148 0.000 1.193 7 A CA 1.929 54.038 52.037 0.120 0.000 0.629 7 A CB -0.854 18.187 19.000 0.069 0.000 0.826 7 A HN 0.575 nan 8.150 nan 0.000 0.447 8 K N -0.082 120.384 120.400 0.110 0.000 2.025 8 K HA -0.118 4.202 4.320 0.000 0.000 0.207 8 K C 2.472 179.133 176.600 0.102 0.000 1.049 8 K CA 1.665 58.003 56.287 0.086 0.000 0.933 8 K CB -0.274 32.263 32.500 0.062 0.000 0.714 8 K HN 0.683 nan 8.250 nan 0.000 0.438 9 S N 0.669 116.462 115.700 0.155 0.000 2.406 9 S HA -0.132 4.338 4.470 0.000 0.000 0.228 9 S C 1.911 176.634 174.600 0.206 0.000 1.020 9 S CA 0.511 58.827 58.200 0.194 0.000 0.965 9 S CB -0.471 62.882 63.200 0.256 0.000 0.798 9 S HN 0.286 nan 8.310 nan 0.000 0.488 10 F N 3.089 123.057 119.950 0.030 0.000 2.146 10 F HA 0.140 4.667 4.527 0.000 0.000 0.298 10 F C 2.536 178.252 175.800 -0.140 0.000 1.096 10 F CA 0.715 58.597 58.000 -0.196 0.000 1.275 10 F CB -0.976 37.910 39.000 -0.190 0.000 1.008 10 F HN 0.284 nan 8.300 nan 0.000 0.480 11 A N 0.513 123.296 122.820 -0.062 0.000 1.908 11 A HA -0.247 4.073 4.320 0.000 0.000 0.218 11 A C 2.295 179.770 177.584 -0.182 0.000 1.181 11 A CA 2.073 54.022 52.037 -0.147 0.000 0.627 11 A CB -0.754 18.230 19.000 -0.027 0.000 0.818 11 A HN 0.467 nan 8.150 nan 0.000 0.445 12 K N -0.971 119.367 120.400 -0.103 0.000 2.057 12 K HA -0.137 4.183 4.320 0.000 0.000 0.207 12 K C 1.972 178.491 176.600 -0.135 0.000 1.049 12 K CA 1.388 57.625 56.287 -0.084 0.000 0.931 12 K CB -0.474 32.016 32.500 -0.017 0.000 0.714 12 K HN 0.414 nan 8.250 nan 0.000 0.440 13 L N 1.743 122.850 121.223 -0.193 0.000 1.990 13 L HA -0.230 4.110 4.340 0.000 0.000 0.213 13 L C 2.246 178.931 176.870 -0.308 0.000 1.072 13 L CA 1.784 56.471 54.840 -0.254 0.000 0.755 13 L CB -0.320 41.512 42.059 -0.378 0.000 0.889 13 L HN 0.061 nan 8.230 nan 0.000 0.432 14 R N -0.148 120.069 120.500 -0.471 0.000 2.081 14 R HA -0.088 4.252 4.340 0.000 0.000 0.235 14 R C 2.224 178.425 176.300 -0.164 0.000 1.131 14 R CA 1.392 57.268 56.100 -0.373 0.000 0.960 14 R CB -1.228 28.764 30.300 -0.514 0.000 0.856 14 R HN 0.594 nan 8.270 nan 0.000 0.436 15 A N 1.108 123.833 122.820 -0.158 0.000 1.908 15 A HA -0.124 4.196 4.320 0.000 0.000 0.218 15 A C 2.381 179.963 177.584 -0.004 0.000 1.181 15 A CA 1.975 53.968 52.037 -0.073 0.000 0.627 15 A CB -0.523 18.424 19.000 -0.088 0.000 0.818 15 A HN 0.373 nan 8.150 nan 0.000 0.445 16 A N -0.924 121.864 122.820 -0.053 0.000 1.897 16 A HA -0.147 4.173 4.320 0.000 0.000 0.215 16 A C 2.109 179.661 177.584 -0.053 0.000 1.181 16 A CA 1.526 53.533 52.037 -0.049 0.000 0.620 16 A CB -0.515 18.440 19.000 -0.076 0.000 0.821 16 A HN 0.638 nan 8.150 nan 0.000 0.443 17 Q N -1.917 117.841 119.800 -0.069 0.000 2.084 17 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 17 Q C 1.993 178.014 176.000 0.035 0.000 0.978 17 Q CA 1.884 57.648 55.803 -0.064 0.000 0.844 17 Q CB -0.375 28.307 28.738 -0.092 0.000 0.898 17 Q HN 0.822 nan 8.270 nan 0.000 0.426 18 Y N 0.703 120.992 120.300 -0.018 0.000 2.181 18 Y HA -0.243 4.307 4.550 0.000 0.000 0.288 18 Y C 2.210 178.210 175.900 0.168 0.000 1.146 18 Y CA 1.391 59.557 58.100 0.110 0.000 1.164 18 Y CB -0.244 38.248 38.460 0.053 0.000 0.982 18 Y HN 0.103 nan 8.280 nan 0.000 0.515 19 A N 0.259 123.213 122.820 0.224 0.000 1.930 19 A HA -0.092 4.228 4.320 0.000 0.000 0.217 19 A C 2.374 179.966 177.584 0.014 0.000 1.175 19 A CA 1.546 53.657 52.037 0.124 0.000 0.627 19 A CB -1.422 17.630 19.000 0.085 0.000 0.815 19 A HN 0.572 nan 8.150 nan 0.000 0.443 20 A N -1.589 121.210 122.820 -0.034 0.000 2.024 20 A HA -0.053 4.267 4.320 0.000 0.000 0.220 20 A C 1.960 179.496 177.584 -0.081 0.000 1.164 20 A CA 1.732 53.706 52.037 -0.104 0.000 0.643 20 A CB -0.534 18.340 19.000 -0.211 0.000 0.806 20 A HN 0.697 nan 8.150 nan 0.000 0.451 21 F N -1.366 118.453 119.950 -0.218 0.000 2.315 21 F HA 0.107 4.634 4.527 0.000 0.000 0.284 21 F C 2.407 178.001 175.800 -0.343 0.000 1.049 21 F CA 1.339 59.146 58.000 -0.322 0.000 1.323 21 F CB -0.041 38.661 39.000 -0.496 0.000 1.113 21 F HN 0.286 nan 8.300 nan 0.000 0.544 22 H N -1.166 117.784 119.070 -0.200 0.000 2.465 22 H HA 0.072 4.628 4.556 0.000 0.000 0.289 22 H C 1.860 177.085 175.328 -0.173 0.000 1.022 22 H CA 1.907 57.809 56.048 -0.242 0.000 1.340 22 H CB -0.096 29.469 29.762 -0.328 0.000 1.437 22 H HN 0.381 nan 8.280 nan 0.000 0.539 23 T N -2.776 111.780 114.554 0.003 0.000 2.954 23 T HA 0.055 4.405 4.350 0.000 0.000 0.252 23 T C 0.469 175.160 174.700 -0.014 0.000 0.983 23 T CA -0.394 61.714 62.100 0.013 0.000 0.941 23 T CB 0.327 69.234 68.868 0.065 0.000 1.141 23 T HN -0.134 nan 8.240 nan 0.000 0.500 24 D N 2.782 123.165 120.400 -0.029 0.000 2.449 24 D HA 0.501 5.141 4.640 0.000 0.000 0.236 24 D C 0.359 176.643 176.300 -0.025 0.000 1.149 24 D CA 0.251 54.243 54.000 -0.013 0.000 0.878 24 D CB 0.777 41.575 40.800 -0.004 0.000 1.198 24 D HN 0.596 nan 8.370 nan 0.000 0.446 25 A N 3.050 125.872 122.820 0.003 0.000 2.477 25 A HA 0.328 4.648 4.320 0.000 0.000 0.246 25 A C -2.110 175.479 177.584 0.007 0.000 1.078 25 A CA -0.974 51.064 52.037 0.002 0.000 0.770 25 A CB -0.192 18.819 19.000 0.019 0.000 1.011 25 A HN 0.331 nan 8.150 nan 0.000 0.494 26 P HA 0.192 nan 4.420 nan 0.000 0.264 26 P C 1.103 178.428 177.300 0.042 0.000 1.183 26 P CA 1.947 65.044 63.100 -0.004 0.000 0.763 26 P CB 0.563 32.258 31.700 -0.009 0.000 0.807 27 G N 2.507 111.353 108.800 0.076 0.000 2.189 27 G HA2 -0.332 3.628 3.960 0.000 0.000 0.267 27 G HA3 -0.332 3.628 3.960 0.000 0.000 0.267 27 G C 1.263 176.273 174.900 0.183 0.000 0.975 27 G CA 0.735 45.910 45.100 0.126 0.000 0.644 27 G HN 0.594 nan 8.290 nan 0.000 0.537 28 S N -1.443 114.354 115.700 0.160 0.000 2.406 28 S HA -0.065 4.405 4.470 0.000 0.000 0.228 28 S C 1.857 176.592 174.600 0.224 0.000 1.020 28 S CA 1.302 59.598 58.200 0.161 0.000 0.965 28 S CB -0.509 62.764 63.200 0.123 0.000 0.798 28 S HN 0.736 nan 8.310 nan 0.000 0.488 29 W N 1.131 122.476 121.300 0.075 0.000 2.388 29 W HA -0.098 4.562 4.660 -0.000 0.000 0.294 29 W C 1.805 178.393 176.519 0.115 0.000 1.212 29 W CA 0.740 58.129 57.345 0.074 0.000 1.271 29 W CB -0.374 29.109 29.460 0.039 0.000 1.126 29 W HN 0.379 nan 8.180 nan 0.000 0.535 30 F N 2.356 122.331 119.950 0.042 0.000 2.095 30 F HA -0.296 4.231 4.527 0.000 0.000 0.298 30 F C 2.040 177.751 175.800 -0.148 0.000 1.104 30 F CA 2.537 60.495 58.000 -0.069 0.000 1.232 30 F CB -0.754 38.250 39.000 0.006 0.000 0.987 30 F HN -0.245 nan 8.300 nan 0.000 0.475 31 D N -1.203 119.183 120.400 -0.024 0.000 2.144 31 D HA -0.218 4.422 4.640 0.000 0.000 0.199 31 D C 2.288 178.438 176.300 -0.251 0.000 0.984 31 D CA 1.442 55.365 54.000 -0.129 0.000 0.834 31 D CB -0.790 40.020 40.800 0.016 0.000 0.955 31 D HN 0.485 nan 8.370 nan 0.000 0.465 32 H N 0.874 119.734 119.070 -0.350 0.000 2.267 32 H HA -0.133 4.423 4.556 0.000 0.000 0.297 32 H C 1.925 176.887 175.328 -0.609 0.000 1.080 32 H CA 2.628 58.391 56.048 -0.475 0.000 1.278 32 H CB 0.055 29.439 29.762 -0.629 0.000 1.365 32 H HN 0.216 nan 8.280 nan 0.000 0.489 33 T N -1.691 112.377 114.554 -0.810 0.000 2.915 33 T HA -0.067 4.284 4.350 0.000 0.000 0.269 33 T C 2.337 176.639 174.700 -0.664 0.000 1.071 33 T CA 1.224 62.850 62.100 -0.789 0.000 1.132 33 T CB -0.506 67.897 68.868 -0.774 0.000 0.878 33 T HN 0.182 nan 8.240 nan 0.000 0.479 34 S N 1.567 116.864 115.700 -0.672 0.000 2.370 34 S HA 0.000 4.470 4.470 0.000 0.000 0.226 34 S C 2.418 176.777 174.600 -0.402 0.000 1.033 34 S CA 1.268 59.139 58.200 -0.548 0.000 1.011 34 S CB -1.157 61.713 63.200 -0.551 0.000 0.852 34 S HN 0.789 nan 8.310 nan 0.000 0.457 35 G N 1.115 109.668 108.800 -0.412 0.000 2.418 35 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 35 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 35 G C 1.447 176.142 174.900 -0.341 0.000 1.158 35 G CA 1.011 45.908 45.100 -0.338 0.000 0.771 35 G HN 0.434 nan 8.290 nan 0.000 0.545 36 V N 0.841 120.485 119.914 -0.451 0.000 2.343 36 V HA -0.112 4.008 4.120 0.000 0.000 0.247 36 V C 2.901 178.839 176.094 -0.259 0.000 1.051 36 V CA 1.391 63.476 62.300 -0.359 0.000 1.036 36 V CB -0.386 31.191 31.823 -0.409 0.000 0.654 36 V HN 0.337 nan 8.190 nan 0.000 0.451 37 L N -0.389 120.664 121.223 -0.284 0.000 2.056 37 L HA -0.177 4.163 4.340 0.000 0.000 0.207 37 L C 2.516 179.298 176.870 -0.147 0.000 1.078 37 L CA 1.607 56.328 54.840 -0.197 0.000 0.749 37 L CB -0.578 41.355 42.059 -0.210 0.000 0.901 37 L HN 0.345 nan 8.230 nan 0.000 0.433 38 E N -0.328 119.772 120.200 -0.167 0.000 2.265 38 E HA -0.177 4.173 4.350 0.000 0.000 0.196 38 E C 2.113 178.652 176.600 -0.102 0.000 0.996 38 E CA 1.284 57.609 56.400 -0.126 0.000 0.832 38 E CB -0.002 29.618 29.700 -0.134 0.000 0.756 38 E HN 0.483 nan 8.360 nan 0.000 0.491 39 S N 0.183 115.814 115.700 -0.115 0.000 2.558 39 S HA 0.003 4.473 4.470 0.000 0.000 0.217 39 S C 0.968 175.531 174.600 -0.062 0.000 0.975 39 S CA -0.110 58.038 58.200 -0.088 0.000 0.912 39 S CB -0.332 62.807 63.200 -0.101 0.000 0.776 39 S HN 0.122 nan 8.310 nan 0.000 0.526 40 V N 0.501 120.380 119.914 -0.060 0.000 2.686 40 V HA 0.433 4.553 4.120 0.000 0.000 0.295 40 V C 0.066 176.149 176.094 -0.019 0.000 1.055 40 V CA -1.078 61.202 62.300 -0.033 0.000 1.050 40 V CB 0.499 32.306 31.823 -0.026 0.000 0.984 40 V HN 0.369 nan 8.190 nan 0.000 0.482 41 E N 2.520 122.719 120.200 -0.002 0.000 2.437 41 E HA 0.037 4.387 4.350 0.000 0.000 0.263 41 E C -0.498 176.109 176.600 0.013 0.000 1.030 41 E CA -0.103 56.302 56.400 0.009 0.000 0.934 41 E CB 0.292 30.008 29.700 0.026 0.000 0.943 41 E HN 0.788 nan 8.360 nan 0.000 0.444 42 D N 0.736 121.143 120.400 0.012 0.000 2.488 42 D HA 0.103 4.743 4.640 0.000 0.000 0.238 42 D C 1.201 177.521 176.300 0.034 0.000 1.138 42 D CA 1.245 55.252 54.000 0.013 0.000 0.873 42 D CB 0.734 41.539 40.800 0.009 0.000 1.183 42 D HN 0.723 nan 8.370 nan 0.000 0.458 43 G N 1.825 110.641 108.800 0.026 0.000 2.234 43 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 43 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 43 G C 0.559 175.471 174.900 0.020 0.000 0.987 43 G CA 0.481 45.608 45.100 0.046 0.000 0.625 43 G HN 0.605 nan 8.290 nan 0.000 0.532 44 T N 3.697 118.249 114.554 -0.004 0.000 2.851 44 T HA 0.482 4.832 4.350 0.000 0.000 0.298 44 T C -2.130 172.445 174.700 -0.208 0.000 0.977 44 T CA -0.478 61.563 62.100 -0.097 0.000 1.126 44 T CB 1.605 70.468 68.868 -0.009 0.000 0.916 44 T HN 0.126 nan 8.240 nan 0.000 0.529 45 P HA 0.087 nan 4.420 nan 0.000 0.267 45 P C 0.756 177.984 177.300 -0.121 0.000 1.205 45 P CA -0.189 62.732 63.100 -0.298 0.000 0.765 45 P CB 0.520 31.957 31.700 -0.438 0.000 0.828 46 V N 1.337 121.238 119.914 -0.021 0.000 3.572 46 V HA 0.408 4.528 4.120 0.000 0.000 0.260 46 V C 0.062 176.245 176.094 0.149 0.000 1.324 46 V CA 0.363 62.730 62.300 0.113 0.000 1.068 46 V CB 0.053 31.987 31.823 0.186 0.000 0.837 46 V HN 0.285 nan 8.190 nan 0.000 0.450 47 L N 1.501 122.714 121.223 -0.018 0.000 2.505 47 L HA 0.924 5.264 4.340 0.000 0.000 0.266 47 L C -0.645 176.154 176.870 -0.118 0.000 0.954 47 L CA -0.305 54.402 54.840 -0.222 0.000 0.852 47 L CB 1.665 43.430 42.059 -0.489 0.000 1.282 47 L HN 0.308 nan 8.230 nan 0.000 0.403 48 A N 5.685 128.398 122.820 -0.178 0.000 2.342 48 A HA 0.857 5.177 4.320 0.000 0.000 0.323 48 A C -1.254 176.270 177.584 -0.100 0.000 1.125 48 A CA -0.465 51.510 52.037 -0.103 0.000 0.785 48 A CB 1.129 20.052 19.000 -0.129 0.000 1.221 48 A HN 0.798 nan 8.150 nan 0.000 0.463 49 I N 1.546 122.102 120.570 -0.023 0.000 2.686 49 I HA 0.620 4.790 4.170 0.000 0.000 0.295 49 I C 0.497 176.635 176.117 0.035 0.000 1.114 49 I CA -0.684 60.595 61.300 -0.035 0.000 1.038 49 I CB 1.969 39.918 38.000 -0.084 0.000 1.238 49 I HN 0.768 nan 8.210 nan 0.000 0.420 50 G N 6.477 115.308 108.800 0.052 0.000 2.361 50 G HA2 0.439 4.399 3.960 0.000 0.000 0.260 50 G HA3 0.439 4.399 3.960 0.000 0.000 0.260 50 G C -0.058 174.973 174.900 0.219 0.000 1.261 50 G CA -0.237 44.939 45.100 0.126 0.000 0.897 50 G HN 0.622 nan 8.290 nan 0.000 0.499 51 V N 1.073 121.133 119.914 0.244 0.000 3.295 51 V HA 0.430 4.550 4.120 0.000 0.000 0.308 51 V C 1.538 177.834 176.094 0.337 0.000 1.068 51 V CA -0.039 62.464 62.300 0.339 0.000 1.062 51 V CB 1.308 33.320 31.823 0.314 0.000 1.162 51 V HN 0.845 nan 8.190 nan 0.000 0.456 52 E N 1.142 121.560 120.200 0.365 0.000 2.086 52 E HA -0.262 4.088 4.350 0.000 0.000 0.200 52 E C 2.033 178.648 176.600 0.025 0.000 1.012 52 E CA 2.455 58.906 56.400 0.085 0.000 0.812 52 E CB -0.269 29.501 29.700 0.117 0.000 0.743 52 E HN 1.049 nan 8.360 nan 0.000 0.453 53 S N -1.460 114.273 115.700 0.055 0.000 2.469 53 S HA -0.003 4.467 4.470 0.000 0.000 0.238 53 S C 1.692 176.302 174.600 0.017 0.000 0.998 53 S CA 1.011 59.216 58.200 0.008 0.000 0.957 53 S CB 0.082 63.261 63.200 -0.036 0.000 0.764 53 S HN 0.635 nan 8.310 nan 0.000 0.514 54 G N 0.599 109.433 108.800 0.057 0.000 2.195 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.224 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.224 54 G C -0.208 174.734 174.900 0.069 0.000 0.990 54 G CA 0.050 45.193 45.100 0.072 0.000 0.639 54 G HN 0.540 nan 8.290 nan 0.000 0.514 55 D N 0.930 121.357 120.400 0.046 0.000 2.362 55 D HA 0.525 5.165 4.640 0.000 0.000 0.238 55 D C 0.659 177.054 176.300 0.159 0.000 1.212 55 D CA 1.125 55.166 54.000 0.069 0.000 0.902 55 D CB 1.186 41.958 40.800 -0.048 0.000 1.180 55 D HN 0.733 nan 8.370 nan 0.000 0.445 56 A N 0.948 123.879 122.820 0.185 0.000 2.350 56 A HA 0.604 4.924 4.320 0.000 0.000 0.324 56 A C -0.048 177.619 177.584 0.138 0.000 1.118 56 A CA -0.778 51.343 52.037 0.140 0.000 0.783 56 A CB 0.809 19.847 19.000 0.064 0.000 1.236 56 A HN 0.530 nan 8.150 nan 0.000 0.457 57 I N -0.352 120.237 120.570 0.032 0.000 2.676 57 I HA 0.839 5.009 4.170 0.000 0.000 0.309 57 I C -0.884 175.089 176.117 -0.240 0.000 0.990 57 I CA -0.965 60.218 61.300 -0.195 0.000 1.168 57 I CB 1.720 39.531 38.000 -0.314 0.000 1.343 57 I HN 0.239 nan 8.210 nan 0.000 0.482 58 V N 4.147 123.794 119.914 -0.445 0.000 2.604 58 V HA 0.531 4.651 4.120 0.000 0.000 0.305 58 V C -0.692 175.058 176.094 -0.573 0.000 1.043 58 V CA -0.343 61.754 62.300 -0.338 0.000 0.888 58 V CB 1.600 33.275 31.823 -0.246 0.000 0.995 58 V HN 0.583 nan 8.190 nan 0.000 0.429 59 F N 2.154 122.003 119.950 -0.170 0.000 2.579 59 F HA 0.627 5.154 4.527 0.000 0.000 0.324 59 F C 0.230 175.955 175.800 -0.124 0.000 1.058 59 F CA -0.821 57.095 58.000 -0.141 0.000 0.944 59 F CB 1.646 40.563 39.000 -0.137 0.000 1.245 59 F HN 0.674 nan 8.300 nan 0.000 0.477 60 D N 0.496 120.952 120.400 0.093 0.000 2.529 60 D HA 0.166 4.806 4.640 0.000 0.000 0.273 60 D C 0.725 177.062 176.300 0.063 0.000 1.197 60 D CA -0.643 53.377 54.000 0.033 0.000 1.070 60 D CB 0.646 41.442 40.800 -0.007 0.000 1.134 60 D HN 0.638 nan 8.370 nan 0.000 0.590 61 K N -0.212 120.205 120.400 0.029 0.000 2.280 61 K HA -0.122 4.199 4.320 0.000 0.000 0.202 61 K C 0.323 176.925 176.600 0.004 0.000 1.047 61 K CA 1.083 57.382 56.287 0.020 0.000 0.942 61 K CB -0.584 31.907 32.500 -0.014 0.000 0.739 61 K HN 0.342 nan 8.250 nan 0.000 0.457 62 N N 0.606 119.311 118.700 0.009 0.000 2.276 62 N HA 0.219 4.959 4.740 0.000 0.000 0.212 62 N C -0.282 175.240 175.510 0.021 0.000 1.127 62 N CA 0.396 53.447 53.050 0.001 0.000 0.834 62 N CB 1.023 39.509 38.487 -0.002 0.000 1.014 62 N HN 0.364 nan 8.380 nan 0.000 0.491 63 A N -0.201 122.646 122.820 0.046 0.000 2.899 63 A HA -0.205 4.115 4.320 0.000 0.000 0.257 63 A C -0.029 177.681 177.584 0.210 0.000 1.335 63 A CA 0.809 52.886 52.037 0.066 0.000 0.924 63 A CB -1.402 17.576 19.000 -0.035 0.000 1.105 63 A HN 0.279 nan 8.150 nan 0.000 0.765 64 Q N -0.215 119.683 119.800 0.165 0.000 2.243 64 Q HA 0.442 4.782 4.340 0.000 0.000 0.252 64 Q C 0.401 176.428 176.000 0.046 0.000 0.909 64 Q CA -0.441 55.429 55.803 0.112 0.000 0.922 64 Q CB 1.031 29.788 28.738 0.032 0.000 1.215 64 Q HN 0.609 nan 8.270 nan 0.000 0.427 65 R N 2.075 122.509 120.500 -0.110 0.000 2.590 65 R HA 0.266 4.606 4.340 0.000 0.000 0.274 65 R C -0.344 175.785 176.300 -0.285 0.000 1.061 65 R CA -0.071 55.769 56.100 -0.434 0.000 1.081 65 R CB 0.372 30.380 30.300 -0.487 0.000 0.984 65 R HN 0.555 nan 8.270 nan 0.000 0.448 66 I N 5.399 125.773 120.570 -0.327 0.000 2.336 66 I HA 0.056 4.226 4.170 0.000 0.000 0.292 66 I C 1.175 177.167 176.117 -0.209 0.000 0.991 66 I CA -0.359 60.818 61.300 -0.205 0.000 1.227 66 I CB 1.903 39.791 38.000 -0.187 0.000 1.366 66 I HN 0.597 nan 8.210 nan 0.000 0.466 67 V N 4.155 123.988 119.914 -0.135 0.000 3.263 67 V HA 0.523 4.643 4.120 0.000 0.000 0.248 67 V C 0.592 176.655 176.094 -0.052 0.000 1.145 67 V CA 0.689 62.915 62.300 -0.124 0.000 1.107 67 V CB 0.560 32.322 31.823 -0.101 0.000 0.797 67 V HN 0.715 nan 8.190 nan 0.000 0.467 68 A N -0.423 122.395 122.820 -0.004 0.000 2.465 68 A HA 0.747 5.067 4.320 0.000 0.000 0.292 68 A C -1.688 175.970 177.584 0.124 0.000 1.041 68 A CA -0.385 51.677 52.037 0.041 0.000 0.718 68 A CB 1.219 20.229 19.000 0.017 0.000 1.266 68 A HN 0.807 nan 8.150 nan 0.000 0.403 69 Y N 2.318 122.598 120.300 -0.033 0.000 2.287 69 Y HA 0.409 4.959 4.550 0.000 0.000 0.325 69 Y C -0.135 175.755 175.900 -0.016 0.000 1.139 69 Y CA -0.461 57.622 58.100 -0.027 0.000 1.167 69 Y CB 1.230 39.669 38.460 -0.035 0.000 1.158 69 Y HN 0.805 nan 8.280 nan 0.000 0.434 70 K N 4.892 125.081 120.400 -0.351 0.000 2.489 70 K HA -0.036 4.284 4.320 0.000 0.000 0.278 70 K C 0.130 176.542 176.600 -0.313 0.000 1.000 70 K CA 0.041 56.164 56.287 -0.273 0.000 1.012 70 K CB 0.534 32.888 32.500 -0.243 0.000 0.903 70 K HN 0.858 nan 8.250 nan 0.000 0.485 71 E N 3.450 123.583 120.200 -0.112 0.000 2.966 71 E HA -0.200 4.150 4.350 0.000 0.000 0.254 71 E C -0.980 175.580 176.600 -0.067 0.000 0.923 71 E CA 1.005 57.383 56.400 -0.037 0.000 0.960 71 E CB 0.380 30.073 29.700 -0.011 0.000 0.901 71 E HN 0.428 nan 8.360 nan 0.000 0.525 72 K N 2.493 122.904 120.400 0.019 0.000 2.468 72 K HA 0.363 4.683 4.320 0.000 0.000 0.252 72 K C -1.457 175.198 176.600 0.091 0.000 0.932 72 K CA -0.672 55.640 56.287 0.042 0.000 0.794 72 K CB 1.852 34.389 32.500 0.063 0.000 1.241 72 K HN 0.317 nan 8.250 nan 0.000 0.428 73 S N 1.515 117.252 115.700 0.062 0.000 2.578 73 S HA 0.687 5.157 4.470 0.000 0.000 0.301 73 S C -1.369 173.268 174.600 0.061 0.000 1.091 73 S CA -0.688 57.550 58.200 0.063 0.000 1.032 73 S CB 1.735 64.962 63.200 0.044 0.000 1.064 73 S HN 0.363 nan 8.310 nan 0.000 0.508 74 V N 2.453 122.406 119.914 0.065 0.000 2.733 74 V HA 0.463 4.583 4.120 0.000 0.000 0.306 74 V C -0.587 175.537 176.094 0.050 0.000 1.084 74 V CA -0.871 61.463 62.300 0.058 0.000 0.905 74 V CB 2.001 33.866 31.823 0.069 0.000 1.010 74 V HN 0.767 nan 8.190 nan 0.000 0.424 75 K N 2.867 123.289 120.400 0.037 0.000 2.293 75 K HA 0.788 5.108 4.320 0.000 0.000 0.267 75 K C 0.119 176.733 176.600 0.023 0.000 1.010 75 K CA -0.232 56.072 56.287 0.027 0.000 0.875 75 K CB 1.481 33.992 32.500 0.019 0.000 1.106 75 K HN 0.949 nan 8.250 nan 0.000 0.450 76 A N 3.196 126.028 122.820 0.019 0.000 2.296 76 A HA 0.136 4.457 4.320 0.000 0.000 0.264 76 A C 0.837 178.420 177.584 -0.002 0.000 1.097 76 A CA -0.135 51.910 52.037 0.013 0.000 0.811 76 A CB 0.279 19.282 19.000 0.005 0.000 1.072 76 A HN 0.970 nan 8.150 nan 0.000 0.495 77 E N 0.241 120.438 120.200 -0.004 0.000 2.130 77 E HA -0.237 4.113 4.350 0.000 0.000 0.196 77 E C 0.777 177.357 176.600 -0.034 0.000 0.998 77 E CA 1.591 57.984 56.400 -0.011 0.000 0.806 77 E CB -0.106 29.593 29.700 -0.001 0.000 0.738 77 E HN 0.823 nan 8.360 nan 0.000 0.459 78 D N -1.010 119.353 120.400 -0.062 0.000 2.349 78 D HA -0.027 4.613 4.640 0.000 0.000 0.224 78 D C 1.317 177.588 176.300 -0.050 0.000 1.029 78 D CA 0.913 54.866 54.000 -0.079 0.000 0.879 78 D CB 0.356 41.075 40.800 -0.137 0.000 0.906 78 D HN 0.270 nan 8.370 nan 0.000 0.528 79 G N 0.442 109.224 108.800 -0.031 0.000 2.217 79 G HA2 -0.294 3.666 3.960 0.000 0.000 0.246 79 G HA3 -0.294 3.666 3.960 0.000 0.000 0.246 79 G C 0.421 175.313 174.900 -0.012 0.000 0.990 79 G CA 0.375 45.465 45.100 -0.018 0.000 0.627 79 G HN 0.799 nan 8.290 nan 0.000 0.522 80 S N -0.556 115.132 115.700 -0.019 0.000 2.585 80 S HA 0.645 5.115 4.470 0.000 0.000 0.273 80 S C 0.047 174.652 174.600 0.007 0.000 1.339 80 S CA 0.019 58.213 58.200 -0.010 0.000 1.028 80 S CB 2.410 65.596 63.200 -0.023 0.000 0.906 80 S HN 1.108 nan 8.310 nan 0.000 0.528 81 V N 1.960 121.886 119.914 0.019 0.000 2.487 81 V HA 0.572 4.692 4.120 0.000 0.000 0.298 81 V C 0.035 176.162 176.094 0.056 0.000 1.028 81 V CA -0.673 61.649 62.300 0.035 0.000 0.860 81 V CB 1.795 33.638 31.823 0.032 0.000 0.991 81 V HN 1.005 nan 8.190 nan 0.000 0.427 82 S N 3.868 119.615 115.700 0.079 0.000 2.442 82 S HA 0.717 5.187 4.470 0.000 0.000 0.297 82 S C -0.745 173.919 174.600 0.107 0.000 1.131 82 S CA -0.449 57.825 58.200 0.124 0.000 1.092 82 S CB 1.165 64.468 63.200 0.172 0.000 0.998 82 S HN 0.501 nan 8.310 nan 0.000 0.478 83 V N 5.884 125.863 119.914 0.108 0.000 2.409 83 V HA 0.510 4.630 4.120 0.000 0.000 0.291 83 V C -0.510 175.641 176.094 0.095 0.000 1.020 83 V CA -0.726 61.630 62.300 0.093 0.000 0.848 83 V CB 1.521 33.388 31.823 0.073 0.000 0.990 83 V HN 0.698 nan 8.190 nan 0.000 0.430 84 V N 4.902 124.886 119.914 0.116 0.000 2.417 84 V HA 0.596 4.716 4.120 0.000 0.000 0.291 84 V C -0.268 175.955 176.094 0.214 0.000 1.024 84 V CA -0.409 61.959 62.300 0.114 0.000 0.861 84 V CB 1.556 33.412 31.823 0.055 0.000 0.985 84 V HN 0.958 nan 8.190 nan 0.000 0.436 85 Q N 3.235 123.132 119.800 0.162 0.000 2.315 85 Q HA 0.726 5.066 4.340 0.000 0.000 0.273 85 Q C -2.168 173.916 176.000 0.139 0.000 1.053 85 Q CA -0.441 55.474 55.803 0.187 0.000 0.817 85 Q CB 2.794 31.590 28.738 0.098 0.000 1.326 85 Q HN 0.570 nan 8.270 nan 0.000 0.423 86 V N 2.719 122.734 119.914 0.168 0.000 2.680 86 V HA 0.618 4.738 4.120 0.000 0.000 0.309 86 V C -0.817 175.322 176.094 0.075 0.000 1.052 86 V CA -0.597 61.754 62.300 0.086 0.000 0.908 86 V CB 1.893 33.737 31.823 0.035 0.000 1.001 86 V HN 0.823 nan 8.190 nan 0.000 0.431 87 E N 2.855 123.091 120.200 0.060 0.000 2.343 87 E HA 0.318 4.668 4.350 0.000 0.000 0.288 87 E C -0.525 176.122 176.600 0.079 0.000 0.907 87 E CA -0.512 55.923 56.400 0.059 0.000 0.792 87 E CB 1.131 30.868 29.700 0.062 0.000 1.275 87 E HN 0.813 nan 8.360 nan 0.000 0.402 88 N N 2.841 121.572 118.700 0.053 0.000 2.735 88 N HA -0.276 4.464 4.740 0.000 0.000 0.248 88 N C 0.611 176.156 175.510 0.058 0.000 1.083 88 N CA 1.198 54.293 53.050 0.074 0.000 0.703 88 N CB -0.878 37.682 38.487 0.121 0.000 1.005 88 N HN 0.912 nan 8.380 nan 0.000 0.550 89 G N -2.404 106.331 108.800 -0.109 0.000 2.199 89 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 89 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 89 G C -0.079 174.384 174.900 -0.727 0.000 0.982 89 G CA 0.308 45.152 45.100 -0.426 0.000 0.632 89 G HN 0.387 nan 8.290 nan 0.000 0.529 90 F N -0.090 119.830 119.950 -0.050 0.000 2.547 90 F HA 0.623 5.150 4.527 0.000 0.000 0.316 90 F C 0.603 176.382 175.800 -0.034 0.000 1.121 90 F CA -1.027 56.946 58.000 -0.045 0.000 0.911 90 F CB 1.821 40.807 39.000 -0.023 0.000 1.179 90 F HN 0.068 nan 8.300 nan 0.000 0.443 91 M N 4.110 123.782 119.600 0.120 0.000 2.504 91 M HA -0.075 4.405 4.480 0.000 0.000 0.378 91 M C 1.011 177.364 176.300 0.088 0.000 1.706 91 M CA 0.273 55.611 55.300 0.064 0.000 1.036 91 M CB 0.504 33.122 32.600 0.030 0.000 2.129 91 M HN 0.707 nan 8.290 nan 0.000 0.474 92 K N 4.112 124.558 120.400 0.076 0.000 2.098 92 K HA 0.101 4.421 4.320 0.000 0.000 0.203 92 K C -0.274 176.360 176.600 0.057 0.000 1.051 92 K CA 1.527 57.854 56.287 0.067 0.000 0.957 92 K CB 0.531 33.069 32.500 0.064 0.000 0.738 92 K HN 0.797 nan 8.250 nan 0.000 0.447 93 Q N -1.456 118.379 119.800 0.058 0.000 2.389 93 Q HA 0.570 4.910 4.340 0.000 0.000 0.277 93 Q C -0.587 175.441 176.000 0.046 0.000 1.082 93 Q CA -0.603 55.234 55.803 0.057 0.000 0.810 93 Q CB 2.424 31.199 28.738 0.061 0.000 1.374 93 Q HN 0.312 nan 8.270 nan 0.000 0.422 94 G N 0.946 109.779 108.800 0.054 0.000 2.260 94 G HA2 0.035 3.995 3.960 0.000 0.000 0.250 94 G HA3 0.035 3.995 3.960 0.000 0.000 0.250 94 G C -1.668 173.281 174.900 0.081 0.000 1.340 94 G CA -0.513 44.603 45.100 0.028 0.000 1.056 94 G HN 0.884 nan 8.290 nan 0.000 0.471 95 H N -0.536 118.553 119.070 0.031 0.000 3.008 95 H HA 0.700 5.256 4.556 0.000 0.000 0.354 95 H C -0.481 174.855 175.328 0.013 0.000 1.252 95 H CA -0.935 55.130 56.048 0.028 0.000 1.117 95 H CB 1.082 30.866 29.762 0.035 0.000 1.857 95 H HN 0.698 nan 8.280 nan 0.000 0.547 96 R N 0.302 120.889 120.500 0.144 0.000 2.539 96 R HA 0.445 4.785 4.340 0.000 0.000 0.275 96 R C 0.432 176.808 176.300 0.126 0.000 1.077 96 R CA 0.725 56.859 56.100 0.058 0.000 1.097 96 R CB 0.742 31.068 30.300 0.043 0.000 1.018 96 R HN 1.002 nan 8.270 nan 0.000 0.483 97 G N 1.594 110.373 108.800 -0.035 0.000 2.428 97 G HA2 -0.212 3.748 3.960 0.000 0.000 0.202 97 G HA3 -0.212 3.748 3.960 0.000 0.000 0.202 97 G C -1.422 173.378 174.900 -0.166 0.000 1.247 97 G CA -0.852 44.196 45.100 -0.087 0.000 1.020 97 G HN 0.585 nan 8.290 nan 0.000 0.529 98 W N 0.622 121.986 121.300 0.107 0.000 2.253 98 W HA 0.544 5.204 4.660 0.000 0.000 0.322 98 W C 1.598 178.183 176.519 0.110 0.000 1.342 98 W CA -0.394 56.997 57.345 0.077 0.000 1.218 98 W CB 0.512 30.020 29.460 0.081 0.000 1.205 98 W HN 0.426 nan 8.180 nan 0.000 0.551 99 L N 4.241 125.603 121.223 0.231 0.000 2.554 99 L HA 0.096 4.436 4.340 0.000 0.000 0.225 99 L C 0.566 177.528 176.870 0.153 0.000 1.104 99 L CA -0.050 54.837 54.840 0.079 0.000 0.866 99 L CB -0.587 41.422 42.059 -0.083 0.000 1.047 99 L HN 0.293 nan 8.230 nan 0.000 0.468 100 V N -4.322 115.713 119.914 0.202 0.000 2.815 100 V HA 0.457 4.577 4.120 0.000 0.000 0.314 100 V C -0.665 175.512 176.094 0.138 0.000 1.064 100 V CA -1.019 61.360 62.300 0.132 0.000 0.952 100 V CB 2.179 34.042 31.823 0.066 0.000 1.020 100 V HN -0.080 nan 8.190 nan 0.000 0.439 101 D N 2.213 122.668 120.400 0.093 0.000 2.344 101 D HA 0.278 4.918 4.640 0.000 0.000 0.253 101 D C 0.708 177.023 176.300 0.025 0.000 1.255 101 D CA 0.140 54.194 54.000 0.089 0.000 0.894 101 D CB 0.847 41.702 40.800 0.093 0.000 1.067 101 D HN 0.632 nan 8.370 nan 0.000 0.492 102 L N 2.656 123.872 121.223 -0.012 0.000 2.477 102 L HA 0.023 4.363 4.340 0.000 0.000 0.220 102 L C 1.990 178.940 176.870 0.134 0.000 1.106 102 L CA 0.883 55.666 54.840 -0.095 0.000 0.851 102 L CB -0.025 41.836 42.059 -0.329 0.000 0.994 102 L HN 0.489 nan 8.230 nan 0.000 0.462 103 T N -4.675 110.015 114.554 0.227 0.000 3.026 103 T HA 0.402 4.752 4.350 0.000 0.000 0.245 103 T C 1.287 176.148 174.700 0.268 0.000 1.004 103 T CA 0.474 62.795 62.100 0.368 0.000 1.069 103 T CB 0.707 69.722 68.868 0.245 0.000 1.005 103 T HN 0.342 nan 8.240 nan 0.000 0.472 104 G N 2.086 111.006 108.800 0.201 0.000 2.531 104 G HA2 -0.317 3.643 3.960 0.000 0.000 0.274 104 G HA3 -0.317 3.643 3.960 0.000 0.000 0.274 104 G C 0.534 175.539 174.900 0.175 0.000 1.159 104 G CA 0.351 45.559 45.100 0.179 0.000 0.969 104 G HN 0.462 nan 8.290 nan 0.000 0.554 105 E N -0.147 120.127 120.200 0.123 0.000 2.347 105 E HA 0.071 4.421 4.350 0.000 0.000 0.196 105 E C 1.109 177.656 176.600 -0.088 0.000 1.008 105 E CA 0.237 56.642 56.400 0.010 0.000 0.852 105 E CB 0.095 29.822 29.700 0.045 0.000 0.783 105 E HN 0.222 nan 8.360 nan 0.000 0.505 106 L N 2.325 123.532 121.223 -0.027 0.000 2.404 106 L HA 0.082 4.422 4.340 0.000 0.000 0.277 106 L C -0.329 176.466 176.870 -0.126 0.000 1.184 106 L CA -0.194 54.584 54.840 -0.104 0.000 1.013 106 L CB 0.090 42.063 42.059 -0.143 0.000 1.318 106 L HN -0.199 nan 8.230 nan 0.000 0.435 107 V N 0.718 120.557 119.914 -0.125 0.000 3.046 107 V HA 0.956 5.076 4.120 0.000 0.000 0.316 107 V C 0.835 176.878 176.094 -0.085 0.000 1.104 107 V CA -0.284 61.970 62.300 -0.077 0.000 1.006 107 V CB 1.284 33.091 31.823 -0.026 0.000 1.058 107 V HN 0.742 nan 8.190 nan 0.000 0.440 108 G N 0.485 109.255 108.800 -0.050 0.000 2.147 108 G HA2 -0.196 3.764 3.960 0.000 0.000 0.244 108 G HA3 -0.196 3.764 3.960 0.000 0.000 0.244 108 G C 0.183 175.030 174.900 -0.088 0.000 1.005 108 G CA 0.154 45.225 45.100 -0.048 0.000 0.713 108 G HN 1.188 nan 8.290 nan 0.000 0.515 109 C N 0.108 119.327 119.300 -0.135 0.000 2.362 109 C HA 0.763 5.223 4.460 0.000 0.000 0.363 109 C C 1.076 175.995 174.990 -0.118 0.000 1.220 109 C CA -0.119 58.799 59.018 -0.168 0.000 2.379 109 C CB 1.718 29.271 27.740 -0.312 0.000 2.351 109 C HN 0.510 nan 8.230 nan 0.000 0.582 110 S N 2.075 117.724 115.700 -0.084 0.000 2.080 110 S HA 0.261 4.731 4.470 0.000 0.000 0.162 110 S C -2.694 171.938 174.600 0.054 0.000 1.618 110 S CA -0.492 57.701 58.200 -0.012 0.000 1.200 110 S CB -0.041 63.143 63.200 -0.026 0.000 1.135 110 S HN 0.590 nan 8.310 nan 0.000 0.455 111 P HA -0.038 nan 4.420 nan 0.000 0.261 111 P C 0.278 177.610 177.300 0.054 0.000 1.183 111 P CA 0.049 63.119 63.100 -0.050 0.000 0.761 111 P CB 0.371 32.016 31.700 -0.093 0.000 0.785 112 V N 5.630 125.522 119.914 -0.036 0.000 2.584 112 V HA -0.083 4.037 4.120 0.000 0.000 0.303 112 V C 1.288 177.392 176.094 0.017 0.000 1.035 112 V CA 0.817 63.048 62.300 -0.115 0.000 1.172 112 V CB 0.698 32.319 31.823 -0.337 0.000 0.896 112 V HN 0.422 nan 8.190 nan 0.000 0.486 113 V N 6.304 126.251 119.914 0.055 0.000 3.125 113 V HA 0.660 4.780 4.120 0.000 0.000 0.249 113 V C 0.713 176.826 176.094 0.031 0.000 1.113 113 V CA 1.208 63.547 62.300 0.065 0.000 1.106 113 V CB 0.331 32.195 31.823 0.068 0.000 0.768 113 V HN 1.331 nan 8.190 nan 0.000 0.468 114 A N -0.622 122.230 122.820 0.053 0.000 2.544 114 A HA 0.675 4.995 4.320 0.000 0.000 0.291 114 A C -1.181 176.485 177.584 0.136 0.000 1.055 114 A CA -0.494 51.579 52.037 0.060 0.000 0.651 114 A CB 1.169 20.178 19.000 0.016 0.000 1.296 114 A HN 0.201 nan 8.150 nan 0.000 0.431 115 E N -0.392 119.891 120.200 0.139 0.000 2.293 115 E HA 0.717 5.067 4.350 0.000 0.000 0.270 115 E C -2.117 174.652 176.600 0.281 0.000 0.879 115 E CA -0.494 56.022 56.400 0.192 0.000 0.756 115 E CB 1.902 31.636 29.700 0.056 0.000 1.208 115 E HN 0.943 nan 8.360 nan 0.000 0.428 116 F N 2.059 122.100 119.950 0.153 0.000 2.639 116 F HA 0.416 4.943 4.527 0.000 0.000 0.320 116 F C 0.221 176.113 175.800 0.154 0.000 1.128 116 F CA 0.391 58.453 58.000 0.102 0.000 1.037 116 F CB 1.662 40.672 39.000 0.018 0.000 1.288 116 F HN 0.590 nan 8.300 nan 0.000 0.463 117 G N 2.948 111.357 108.800 -0.652 0.000 2.225 117 G HA2 0.150 4.110 3.960 0.000 0.000 0.267 117 G HA3 0.150 4.110 3.960 0.000 0.000 0.267 117 G C 1.220 175.914 174.900 -0.343 0.000 1.024 117 G CA 1.025 45.811 45.100 -0.524 0.000 0.784 117 G HN 2.483 nan 8.290 nan 0.000 0.507 118 G N -1.593 107.023 108.800 -0.306 0.000 2.148 118 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 118 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 118 G C 0.093 174.620 174.900 -0.622 0.000 0.981 118 G CA 0.895 45.751 45.100 -0.405 0.000 0.670 118 G HN 1.446 nan 8.290 nan 0.000 0.528 119 H N -0.480 118.512 119.070 -0.130 0.000 2.572 119 H HA 0.498 5.054 4.556 0.000 0.000 0.359 119 H C 0.380 175.625 175.328 -0.139 0.000 1.134 119 H CA -0.772 55.116 56.048 -0.267 0.000 1.187 119 H CB 1.258 30.586 29.762 -0.722 0.000 1.597 119 H HN 0.212 nan 8.280 nan 0.000 0.524 120 R N 1.809 122.252 120.500 -0.096 0.000 2.390 120 R HA 0.274 4.614 4.340 0.000 0.000 0.291 120 R C -0.793 175.417 176.300 -0.150 0.000 1.070 120 R CA -0.232 55.773 56.100 -0.158 0.000 1.014 120 R CB 0.655 30.633 30.300 -0.536 0.000 1.007 120 R HN 0.475 nan 8.270 nan 0.000 0.466 121 Y N 0.392 120.720 120.300 0.047 0.000 2.446 121 Y HA 0.467 5.017 4.550 0.000 0.000 0.338 121 Y C 0.373 176.365 175.900 0.154 0.000 1.055 121 Y CA -0.877 57.316 58.100 0.155 0.000 1.101 121 Y CB 1.952 40.476 38.460 0.106 0.000 1.221 121 Y HN 0.594 nan 8.280 nan 0.000 0.460 122 A N 1.650 124.694 122.820 0.373 0.000 2.316 122 A HA 0.554 4.874 4.320 0.000 0.000 0.284 122 A C 0.149 177.847 177.584 0.189 0.000 1.115 122 A CA -0.525 51.689 52.037 0.295 0.000 0.812 122 A CB 0.090 19.222 19.000 0.220 0.000 1.064 122 A HN 0.794 nan 8.150 nan 0.000 0.489 123 S N 1.075 116.866 115.700 0.153 0.000 2.617 123 S HA 0.733 5.203 4.470 0.000 0.000 0.259 123 S C 0.749 175.417 174.600 0.114 0.000 1.301 123 S CA 0.227 58.507 58.200 0.133 0.000 0.984 123 S CB 0.587 63.888 63.200 0.168 0.000 0.954 123 S HN 2.685 nan 8.310 nan 0.000 0.572 124 G N -0.066 108.801 108.800 0.111 0.000 2.384 124 G HA2 0.089 4.049 3.960 0.000 0.000 0.204 124 G HA3 0.089 4.049 3.960 0.000 0.000 0.204 124 G C -0.796 174.146 174.900 0.070 0.000 1.237 124 G CA -0.235 44.920 45.100 0.091 0.000 1.060 124 G HN 1.233 nan 8.290 nan 0.000 0.514 125 M N 0.786 120.418 119.600 0.054 0.000 2.113 125 M HA 0.674 5.154 4.480 0.000 0.000 0.352 125 M C -0.400 175.922 176.300 0.036 0.000 1.170 125 M CA -0.510 54.814 55.300 0.040 0.000 1.053 125 M CB 1.537 34.158 32.600 0.035 0.000 1.601 125 M HN 0.664 nan 8.290 nan 0.000 0.459 126 V N 7.571 127.501 119.914 0.026 0.000 2.328 126 V HA 0.413 4.533 4.120 0.000 0.000 0.278 126 V C -0.076 176.024 176.094 0.011 0.000 1.021 126 V CA -0.512 61.800 62.300 0.020 0.000 0.838 126 V CB 0.729 32.559 31.823 0.011 0.000 0.999 126 V HN 0.791 nan 8.190 nan 0.000 0.447 127 I N 5.208 125.792 120.570 0.024 0.000 2.342 127 I HA 0.334 4.504 4.170 0.000 0.000 0.291 127 I C -0.259 175.878 176.117 0.033 0.000 1.010 127 I CA -0.381 60.939 61.300 0.033 0.000 1.308 127 I CB 1.732 39.761 38.000 0.048 0.000 1.400 127 I HN 0.287 nan 8.210 nan 0.000 0.488 128 V N 5.793 125.722 119.914 0.026 0.000 2.370 128 V HA 0.494 4.614 4.120 0.000 0.000 0.283 128 V C 0.080 176.245 176.094 0.118 0.000 1.023 128 V CA -0.173 62.149 62.300 0.037 0.000 0.857 128 V CB 1.415 33.187 31.823 -0.085 0.000 0.985 128 V HN 0.817 nan 8.190 nan 0.000 0.443 129 T N 2.775 117.449 114.554 0.199 0.000 2.812 129 T HA 0.898 5.248 4.350 0.000 0.000 0.294 129 T C -0.390 174.435 174.700 0.209 0.000 1.159 129 T CA 0.295 62.500 62.100 0.176 0.000 1.008 129 T CB 1.943 70.877 68.868 0.110 0.000 1.289 129 T HN 1.450 nan 8.240 nan 0.000 0.514 130 G N 1.246 110.117 108.800 0.118 0.000 2.359 130 G HA2 0.371 4.331 3.960 0.000 0.000 0.314 130 G HA3 0.371 4.331 3.960 0.000 0.000 0.314 130 G C 0.015 174.927 174.900 0.019 0.000 1.364 130 G CA 0.590 45.715 45.100 0.041 0.000 0.978 130 G HN 1.028 nan 8.290 nan 0.000 0.615 131 K N -1.165 119.220 120.400 -0.024 0.000 4.308 131 K HA -0.084 4.236 4.320 0.000 0.000 0.233 131 K C 0.967 177.568 176.600 0.001 0.000 0.710 131 K CA 3.580 59.850 56.287 -0.030 0.000 0.749 131 K CB -1.144 31.312 32.500 -0.074 0.000 0.766 131 K HN 2.850 nan 8.250 nan 0.000 0.824 132 G N 0.215 109.025 108.800 0.017 0.000 2.308 132 G HA2 0.238 4.198 3.960 0.000 0.000 0.182 132 G HA3 0.238 4.198 3.960 0.000 0.000 0.182 132 G C -1.125 173.793 174.900 0.031 0.000 1.488 132 G CA -0.075 45.041 45.100 0.027 0.000 1.144 132 G HN 0.724 nan 8.290 nan 0.000 0.608 133 N N -0.105 118.627 118.700 0.054 0.000 2.727 133 N HA -0.207 4.533 4.740 0.000 0.000 0.251 133 N C 1.491 177.048 175.510 0.080 0.000 1.040 133 N CA 1.487 54.579 53.050 0.070 0.000 0.712 133 N CB -1.262 37.251 38.487 0.043 0.000 0.912 133 N HN 1.134 nan 8.380 nan 0.000 0.545 134 S N -1.445 114.316 115.700 0.102 0.000 2.522 134 S HA 0.315 4.785 4.470 0.000 0.000 0.227 134 S C 1.398 176.165 174.600 0.279 0.000 0.986 134 S CA 0.241 58.485 58.200 0.074 0.000 0.929 134 S CB 0.472 63.625 63.200 -0.079 0.000 0.769 134 S HN 1.225 nan 8.310 nan 0.000 0.529 135 G N 1.736 110.732 108.800 0.327 0.000 2.356 135 G HA2 -0.207 3.753 3.960 0.000 0.000 0.233 135 G HA3 -0.207 3.753 3.960 0.000 0.000 0.233 135 G C 0.414 175.546 174.900 0.387 0.000 1.105 135 G CA 0.156 45.498 45.100 0.402 0.000 0.861 135 G HN 0.413 nan 8.290 nan 0.000 0.493 136 K N -0.784 119.799 120.400 0.306 0.000 2.057 136 K HA -0.034 4.286 4.320 0.000 0.000 0.206 136 K C 2.689 179.326 176.600 0.062 0.000 1.050 136 K CA 1.749 58.144 56.287 0.181 0.000 0.935 136 K CB -0.149 32.462 32.500 0.185 0.000 0.715 136 K HN 0.356 nan 8.250 nan 0.000 0.439 137 T N 1.498 116.125 114.554 0.123 0.000 2.674 137 T HA -0.079 4.271 4.350 0.000 0.000 0.265 137 T C -1.136 173.677 174.700 0.188 0.000 1.039 137 T CA 1.301 63.494 62.100 0.154 0.000 1.150 137 T CB -0.835 68.144 68.868 0.186 0.000 0.864 137 T HN 0.102 nan 8.240 nan 0.000 0.427 138 P HA -0.033 nan 4.420 nan 0.000 0.216 138 P C 1.587 178.878 177.300 -0.014 0.000 1.150 138 P CA 0.641 63.830 63.100 0.147 0.000 0.837 138 P CB -0.134 31.720 31.700 0.257 0.000 0.786 139 L N 0.042 121.186 121.223 -0.132 0.000 2.056 139 L HA -0.110 4.230 4.340 0.000 0.000 0.207 139 L C 2.186 178.840 176.870 -0.359 0.000 1.078 139 L CA 1.486 56.100 54.840 -0.376 0.000 0.749 139 L CB -1.160 40.414 42.059 -0.808 0.000 0.901 139 L HN -0.123 nan 8.230 nan 0.000 0.433 140 V N -3.361 116.383 119.914 -0.283 0.000 2.343 140 V HA -0.266 3.854 4.120 0.000 0.000 0.247 140 V C 2.474 178.311 176.094 -0.429 0.000 1.051 140 V CA 1.876 63.975 62.300 -0.335 0.000 1.036 140 V CB -1.373 30.283 31.823 -0.278 0.000 0.654 140 V HN 0.518 nan 8.190 nan 0.000 0.451 141 H N 1.101 120.035 119.070 -0.227 0.000 2.387 141 H HA 0.053 4.609 4.556 0.000 0.000 0.299 141 H C 2.530 177.617 175.328 -0.402 0.000 1.090 141 H CA 1.995 57.876 56.048 -0.278 0.000 1.332 141 H CB -0.281 29.454 29.762 -0.044 0.000 1.386 141 H HN 0.587 nan 8.280 nan 0.000 0.516 142 A N 0.967 123.665 122.820 -0.204 0.000 1.930 142 A HA -0.109 4.211 4.320 0.000 0.000 0.217 142 A C 2.438 179.772 177.584 -0.415 0.000 1.175 142 A CA 0.946 52.826 52.037 -0.261 0.000 0.627 142 A CB -0.538 18.331 19.000 -0.219 0.000 0.815 142 A HN 0.225 nan 8.150 nan 0.000 0.443 143 L N 0.016 120.966 121.223 -0.454 0.000 2.109 143 L HA 0.049 4.389 4.340 0.000 0.000 0.207 143 L C 2.426 178.948 176.870 -0.581 0.000 1.086 143 L CA 1.895 56.426 54.840 -0.514 0.000 0.760 143 L CB -1.276 40.521 42.059 -0.436 0.000 0.910 143 L HN 0.329 nan 8.230 nan 0.000 0.437 144 G N -0.790 107.592 108.800 -0.696 0.000 2.421 144 G HA2 -0.353 3.607 3.960 0.000 0.000 0.216 144 G HA3 -0.353 3.607 3.960 0.000 0.000 0.216 144 G C 1.425 175.827 174.900 -0.831 0.000 1.171 144 G CA 0.957 45.501 45.100 -0.926 0.000 0.775 144 G HN 0.509 nan 8.290 nan 0.000 0.543 145 E N 1.213 120.945 120.200 -0.780 0.000 2.051 145 E HA 0.005 4.355 4.350 0.000 0.000 0.192 145 E C 2.564 178.981 176.600 -0.305 0.000 0.991 145 E CA 1.893 58.134 56.400 -0.264 0.000 0.799 145 E CB -0.693 28.930 29.700 -0.128 0.000 0.748 145 E HN 0.291 nan 8.360 nan 0.000 0.449 146 A N 0.825 123.324 122.820 -0.534 0.000 1.873 146 A HA -0.049 4.271 4.320 0.000 0.000 0.215 146 A C 2.390 179.607 177.584 -0.612 0.000 1.186 146 A CA 1.463 52.999 52.037 -0.835 0.000 0.616 146 A CB -0.709 17.271 19.000 -1.699 0.000 0.823 146 A HN 0.364 nan 8.150 nan 0.000 0.442 147 L N -0.756 120.148 121.223 -0.532 0.000 2.217 147 L HA -0.064 4.276 4.340 0.000 0.000 0.211 147 L C 2.731 179.479 176.870 -0.203 0.000 1.107 147 L CA 0.833 55.466 54.840 -0.345 0.000 0.783 147 L CB -0.836 41.008 42.059 -0.359 0.000 0.919 147 L HN 0.511 nan 8.230 nan 0.000 0.442 148 G N -0.429 108.263 108.800 -0.180 0.000 2.421 148 G HA2 0.092 4.052 3.960 0.000 0.000 0.216 148 G HA3 0.092 4.052 3.960 0.000 0.000 0.216 148 G C 1.245 176.110 174.900 -0.057 0.000 1.171 148 G CA 0.917 45.973 45.100 -0.073 0.000 0.775 148 G HN 0.526 nan 8.290 nan 0.000 0.543 149 G N 0.446 109.206 108.800 -0.067 0.000 2.595 149 G HA2 -0.386 3.574 3.960 0.000 0.000 0.297 149 G HA3 -0.386 3.574 3.960 0.000 0.000 0.297 149 G C 1.218 176.118 174.900 0.000 0.000 1.181 149 G CA 0.937 46.023 45.100 -0.023 0.000 0.963 149 G HN 0.541 nan 8.290 nan 0.000 0.541 150 K N 1.437 121.840 120.400 0.006 0.000 2.366 150 K HA 0.122 4.442 4.320 0.000 0.000 0.198 150 K C 0.091 176.696 176.600 0.007 0.000 1.044 150 K CA 0.955 57.248 56.287 0.011 0.000 0.973 150 K CB 0.017 32.526 32.500 0.014 0.000 0.767 150 K HN 0.441 nan 8.250 nan 0.000 0.475 151 D N 1.287 121.687 120.400 0.000 0.000 2.181 151 D HA 0.144 4.784 4.640 0.000 0.000 0.248 151 D C -0.297 176.007 176.300 0.006 0.000 1.020 151 D CA -0.325 53.676 54.000 0.002 0.000 0.891 151 D CB 1.262 42.056 40.800 -0.009 0.000 1.187 151 D HN -0.117 nan 8.370 nan 0.000 0.443 152 K N 0.844 121.237 120.400 -0.012 0.000 2.319 152 K HA 0.115 4.435 4.320 0.000 0.000 0.265 152 K C -0.145 176.421 176.600 -0.056 0.000 1.000 152 K CA -0.147 56.101 56.287 -0.065 0.000 0.943 152 K CB 0.350 32.766 32.500 -0.139 0.000 0.950 152 K HN 0.431 nan 8.250 nan 0.000 0.485 153 Y N -1.200 119.026 120.300 -0.123 0.000 2.419 153 Y HA 0.613 5.163 4.550 0.000 0.000 0.328 153 Y C -0.508 175.270 175.900 -0.202 0.000 1.162 153 Y CA -1.436 56.570 58.100 -0.156 0.000 1.174 153 Y CB 0.976 39.350 38.460 -0.144 0.000 1.228 153 Y HN 0.493 nan 8.280 nan 0.000 0.473 154 A N 1.980 124.699 122.820 -0.169 0.000 2.290 154 A HA 0.636 4.957 4.320 0.000 0.000 0.310 154 A C -0.567 176.981 177.584 -0.061 0.000 1.202 154 A CA -0.647 51.226 52.037 -0.274 0.000 0.837 154 A CB 0.178 18.957 19.000 -0.368 0.000 1.139 154 A HN 0.808 nan 8.150 nan 0.000 0.509 155 T N 2.330 116.833 114.554 -0.086 0.000 2.772 155 T HA 0.457 4.807 4.350 0.000 0.000 0.288 155 T C -0.410 174.281 174.700 -0.015 0.000 0.994 155 T CA -0.257 61.851 62.100 0.013 0.000 0.951 155 T CB 0.966 69.884 68.868 0.084 0.000 0.933 155 T HN 0.383 nan 8.240 nan 0.000 0.447 156 V N 5.276 125.200 119.914 0.018 0.000 2.350 156 V HA 0.423 4.543 4.120 0.000 0.000 0.276 156 V C 0.387 176.529 176.094 0.080 0.000 1.028 156 V CA -0.738 61.596 62.300 0.056 0.000 0.860 156 V CB 0.866 32.750 31.823 0.102 0.000 0.990 156 V HN 0.701 nan 8.190 nan 0.000 0.453 157 R N 4.111 124.604 120.500 -0.013 0.000 2.393 157 R HA 0.672 5.012 4.340 0.000 0.000 0.310 157 R C -1.331 174.990 176.300 0.034 0.000 0.968 157 R CA -0.477 55.516 56.100 -0.179 0.000 0.867 157 R CB 1.872 31.715 30.300 -0.763 0.000 1.124 157 R HN 0.589 nan 8.270 nan 0.000 0.450 158 F N 0.372 120.304 119.950 -0.030 0.000 2.604 158 F HA 0.372 4.899 4.527 0.000 0.000 0.316 158 F C 0.221 176.074 175.800 0.088 0.000 1.136 158 F CA -0.353 57.593 58.000 -0.092 0.000 0.989 158 F CB 2.018 40.598 39.000 -0.700 0.000 1.258 158 F HN 0.713 nan 8.300 nan 0.000 0.451 159 G N 3.731 112.149 108.800 -0.638 0.000 2.314 159 G HA2 -0.148 3.812 3.960 0.000 0.000 0.292 159 G HA3 -0.148 3.812 3.960 0.000 0.000 0.292 159 G C -0.623 174.072 174.900 -0.342 0.000 1.059 159 G CA 0.251 44.903 45.100 -0.747 0.000 0.982 159 G HN 0.573 nan 8.290 nan 0.000 0.505 160 E N -0.430 119.575 120.200 -0.326 0.000 2.288 160 E HA 0.384 4.734 4.350 0.000 0.000 0.268 160 E C -2.461 173.859 176.600 -0.467 0.000 0.885 160 E CA -1.999 54.108 56.400 -0.488 0.000 0.767 160 E CB 2.414 31.639 29.700 -0.791 0.000 1.220 160 E HN 0.066 nan 8.360 nan 0.000 0.427 161 P HA 0.230 nan 4.420 nan 0.000 0.225 161 P C -0.539 176.637 177.300 -0.206 0.000 1.768 161 P CA 0.204 63.180 63.100 -0.207 0.000 0.943 161 P CB -0.099 31.515 31.700 -0.142 0.000 1.936 162 L N -0.376 120.683 121.223 -0.273 0.000 2.303 162 L HA 0.451 4.791 4.340 0.000 0.000 0.256 162 L C 0.626 177.511 176.870 0.024 0.000 1.034 162 L CA -1.200 53.544 54.840 -0.161 0.000 0.832 162 L CB 1.838 43.737 42.059 -0.267 0.000 1.403 162 L HN -0.078 nan 8.230 nan 0.000 0.419 163 S N -0.265 115.479 115.700 0.073 0.000 2.549 163 S HA 0.352 4.822 4.470 0.000 0.000 0.286 163 S C 1.056 175.757 174.600 0.167 0.000 1.314 163 S CA 0.154 58.410 58.200 0.092 0.000 1.062 163 S CB 0.816 64.049 63.200 0.055 0.000 0.865 163 S HN 1.193 nan 8.310 nan 0.000 0.498 164 G N 1.452 110.324 108.800 0.119 0.000 2.168 164 G HA2 -0.295 3.665 3.960 0.000 0.000 0.263 164 G HA3 -0.295 3.665 3.960 0.000 0.000 0.263 164 G C -0.138 174.825 174.900 0.105 0.000 0.977 164 G CA 0.459 45.614 45.100 0.092 0.000 0.659 164 G HN 0.847 nan 8.290 nan 0.000 0.533 165 Y N 0.785 121.086 120.300 0.000 0.000 2.393 165 Y HA 0.343 4.893 4.550 0.000 0.000 0.338 165 Y C 1.015 176.915 175.900 0.000 0.000 1.029 165 Y CA -0.315 57.784 58.100 -0.002 0.000 1.239 165 Y CB 0.617 39.051 38.460 -0.043 0.000 1.170 165 Y HN 0.275 nan 8.280 nan 0.000 0.515 166 N N 1.478 120.252 118.700 0.124 0.000 2.412 166 N HA -0.060 4.681 4.740 0.000 0.000 0.254 166 N C 0.506 176.090 175.510 0.122 0.000 1.232 166 N CA 0.768 53.913 53.050 0.157 0.000 0.880 166 N CB 0.679 39.295 38.487 0.216 0.000 1.076 166 N HN 0.710 nan 8.380 nan 0.000 0.458 167 T N -1.458 113.144 114.554 0.080 0.000 3.091 167 T HA 0.144 4.494 4.350 0.000 0.000 0.277 167 T C -0.162 174.663 174.700 0.209 0.000 0.996 167 T CA -0.550 61.489 62.100 -0.103 0.000 0.897 167 T CB -0.077 68.721 68.868 -0.117 0.000 1.109 167 T HN 0.420 nan 8.240 nan 0.000 0.534 168 D N 0.723 121.342 120.400 0.366 0.000 2.274 168 D HA 0.253 4.893 4.640 0.000 0.000 0.239 168 D C 0.236 176.818 176.300 0.470 0.000 1.104 168 D CA -0.910 53.311 54.000 0.368 0.000 0.840 168 D CB 1.142 42.079 40.800 0.228 0.000 1.100 168 D HN 0.073 nan 8.370 nan 0.000 0.477 169 F N 4.721 124.864 119.950 0.322 0.000 2.234 169 F HA -0.152 4.375 4.527 0.000 0.000 0.299 169 F C 1.506 177.398 175.800 0.154 0.000 1.087 169 F CA 1.154 59.273 58.000 0.200 0.000 1.340 169 F CB 0.211 39.328 39.000 0.196 0.000 1.031 169 F HN 0.328 nan 8.300 nan 0.000 0.500 170 N N 0.087 118.925 118.700 0.230 0.000 2.270 170 N HA -0.102 4.638 4.740 0.000 0.000 0.181 170 N C 2.017 177.552 175.510 0.041 0.000 1.016 170 N CA 1.385 54.510 53.050 0.125 0.000 0.870 170 N CB -0.582 38.026 38.487 0.203 0.000 0.979 170 N HN 0.225 nan 8.380 nan 0.000 0.431 171 V N 1.080 121.045 119.914 0.086 0.000 2.358 171 V HA -0.187 3.933 4.120 0.000 0.000 0.246 171 V C 2.001 178.114 176.094 0.031 0.000 1.047 171 V CA 1.102 63.446 62.300 0.074 0.000 1.035 171 V CB -0.683 31.210 31.823 0.117 0.000 0.658 171 V HN 0.134 nan 8.190 nan 0.000 0.452 172 F N 1.913 121.718 119.950 -0.242 0.000 2.065 172 F HA -0.238 4.289 4.527 0.000 0.000 0.298 172 F C 2.414 177.948 175.800 -0.442 0.000 1.112 172 F CA 2.252 59.985 58.000 -0.445 0.000 1.212 172 F CB -0.814 37.596 39.000 -0.982 0.000 0.975 172 F HN 0.116 nan 8.300 nan 0.000 0.476 173 V N -1.438 118.091 119.914 -0.642 0.000 2.490 173 V HA -0.236 3.884 4.120 0.000 0.000 0.250 173 V C 2.254 178.151 176.094 -0.329 0.000 1.061 173 V CA 2.311 64.256 62.300 -0.592 0.000 1.064 173 V CB -1.065 30.491 31.823 -0.444 0.000 0.670 173 V HN 0.510 nan 8.190 nan 0.000 0.461 174 D N 0.550 120.862 120.400 -0.145 0.000 2.117 174 D HA -0.238 4.402 4.640 0.000 0.000 0.197 174 D C 1.743 177.935 176.300 -0.180 0.000 0.987 174 D CA 1.910 55.895 54.000 -0.026 0.000 0.829 174 D CB -0.069 40.792 40.800 0.102 0.000 0.961 174 D HN 0.518 nan 8.370 nan 0.000 0.460 175 D N 0.495 120.800 120.400 -0.158 0.000 2.097 175 D HA -0.115 4.525 4.640 0.000 0.000 0.195 175 D C 2.302 178.465 176.300 -0.228 0.000 0.989 175 D CA 0.592 54.507 54.000 -0.141 0.000 0.827 175 D CB -0.348 40.421 40.800 -0.051 0.000 0.966 175 D HN 0.395 nan 8.370 nan 0.000 0.456 176 I N 1.104 121.455 120.570 -0.364 0.000 2.179 176 I HA -0.251 3.919 4.170 0.000 0.000 0.242 176 I C 2.498 178.405 176.117 -0.350 0.000 1.088 176 I CA 0.986 62.057 61.300 -0.381 0.000 1.357 176 I CB -0.266 37.386 38.000 -0.580 0.000 1.051 176 I HN -0.078 nan 8.210 nan 0.000 0.409 177 A N 1.089 123.621 122.820 -0.481 0.000 1.865 177 A HA -0.288 4.032 4.320 0.000 0.000 0.217 177 A C 2.451 179.715 177.584 -0.534 0.000 1.191 177 A CA 2.198 53.846 52.037 -0.648 0.000 0.623 177 A CB -0.784 17.488 19.000 -1.213 0.000 0.826 177 A HN 0.397 nan 8.150 nan 0.000 0.444 178 R N -0.348 119.861 120.500 -0.485 0.000 2.083 178 R HA -0.122 4.218 4.340 0.000 0.000 0.237 178 R C 2.286 178.533 176.300 -0.089 0.000 1.137 178 R CA 1.703 57.650 56.100 -0.255 0.000 0.951 178 R CB -0.519 29.690 30.300 -0.152 0.000 0.851 178 R HN 0.422 nan 8.270 nan 0.000 0.434 179 A N 1.102 123.888 122.820 -0.056 0.000 1.883 179 A HA -0.201 4.119 4.320 0.000 0.000 0.217 179 A C 2.288 179.937 177.584 0.108 0.000 1.186 179 A CA 1.898 53.985 52.037 0.084 0.000 0.624 179 A CB -0.529 18.473 19.000 0.004 0.000 0.822 179 A HN 0.425 nan 8.150 nan 0.000 0.444 180 M N -0.958 118.661 119.600 0.032 0.000 2.229 180 M HA -0.022 4.458 4.480 0.000 0.000 0.264 180 M C 1.985 178.417 176.300 0.220 0.000 1.063 180 M CA 1.043 56.427 55.300 0.140 0.000 1.114 180 M CB -0.384 32.280 32.600 0.106 0.000 1.387 180 M HN 0.352 nan 8.290 nan 0.000 0.420 181 L N -0.419 120.866 121.223 0.104 0.000 2.275 181 L HA -0.183 4.157 4.340 0.000 0.000 0.215 181 L C 1.986 178.866 176.870 0.016 0.000 1.119 181 L CA 1.167 56.069 54.840 0.104 0.000 0.790 181 L CB -0.170 41.892 42.059 0.006 0.000 0.919 181 L HN 0.408 nan 8.230 nan 0.000 0.443 182 Q N -2.444 117.339 119.800 -0.028 0.000 2.211 182 Q HA 0.217 4.557 4.340 0.000 0.000 0.242 182 Q C -0.366 175.370 176.000 -0.440 0.000 0.825 182 Q CA 0.026 55.669 55.803 -0.267 0.000 0.951 182 Q CB 1.246 29.722 28.738 -0.438 0.000 1.130 182 Q HN 0.420 nan 8.270 nan 0.000 0.496 183 H N -0.560 118.653 119.070 0.237 0.000 2.806 183 H HA 0.265 4.821 4.556 0.000 0.000 0.367 183 H C -0.043 175.170 175.328 -0.192 0.000 1.136 183 H CA -0.423 55.659 56.048 0.056 0.000 1.178 183 H CB 1.961 31.714 29.762 -0.015 0.000 1.718 183 H HN -0.034 nan 8.280 nan 0.000 0.540 184 R N 1.504 121.586 120.500 -0.696 0.000 2.119 184 R HA 0.085 4.425 4.340 0.000 0.000 0.222 184 R C -0.342 175.769 176.300 -0.316 0.000 1.088 184 R CA 0.720 56.223 56.100 -0.994 0.000 0.984 184 R CB 0.461 29.985 30.300 -1.293 0.000 0.884 184 R HN 0.233 nan 8.270 nan 0.000 0.447 185 V N 2.143 121.957 119.914 -0.166 0.000 2.443 185 V HA 0.393 4.513 4.120 0.000 0.000 0.293 185 V C -0.703 175.385 176.094 -0.011 0.000 1.021 185 V CA -0.671 61.579 62.300 -0.084 0.000 0.848 185 V CB 1.691 33.460 31.823 -0.090 0.000 0.998 185 V HN 0.087 nan 8.190 nan 0.000 0.424 186 I N 4.732 125.293 120.570 -0.016 0.000 2.545 186 I HA 0.575 4.745 4.170 0.000 0.000 0.292 186 I C -0.599 175.503 176.117 -0.025 0.000 1.040 186 I CA -0.880 60.422 61.300 0.004 0.000 1.068 186 I CB 2.397 40.401 38.000 0.007 0.000 1.251 186 I HN 0.258 nan 8.210 nan 0.000 0.424 187 V N 6.744 126.654 119.914 -0.007 0.000 2.459 187 V HA 0.487 4.607 4.120 0.000 0.000 0.295 187 V C -0.130 175.952 176.094 -0.019 0.000 1.029 187 V CA -0.487 61.767 62.300 -0.076 0.000 0.874 187 V CB 1.997 33.711 31.823 -0.181 0.000 0.985 187 V HN 0.461 nan 8.190 nan 0.000 0.438 188 I N 3.962 124.536 120.570 0.006 0.000 2.382 188 I HA 0.434 4.604 4.170 0.000 0.000 0.286 188 I C -0.985 175.191 176.117 0.099 0.000 1.002 188 I CA -0.218 61.144 61.300 0.105 0.000 1.135 188 I CB 1.699 39.807 38.000 0.180 0.000 1.288 188 I HN 0.518 nan 8.210 nan 0.000 0.448 189 D N 5.287 125.768 120.400 0.135 0.000 2.421 189 D HA 0.453 5.093 4.640 0.000 0.000 0.254 189 D C -0.776 175.686 176.300 0.271 0.000 1.238 189 D CA -0.017 54.088 54.000 0.174 0.000 0.919 189 D CB 1.298 42.209 40.800 0.184 0.000 1.152 189 D HN 0.545 nan 8.370 nan 0.000 0.552 190 S N 2.263 118.098 115.700 0.225 0.000 2.671 190 S HA 0.402 4.872 4.470 0.000 0.000 0.277 190 S C -0.164 174.546 174.600 0.185 0.000 1.165 190 S CA -0.706 57.595 58.200 0.168 0.000 0.822 190 S CB 0.947 64.220 63.200 0.121 0.000 1.150 190 S HN 0.096 nan 8.310 nan 0.000 0.479 191 L N 1.366 122.696 121.223 0.179 0.000 2.592 191 L HA 0.326 4.666 4.340 0.000 0.000 0.227 191 L C 2.243 179.219 176.870 0.177 0.000 1.127 191 L CA 0.916 55.882 54.840 0.210 0.000 0.884 191 L CB -1.231 40.945 42.059 0.195 0.000 1.065 191 L HN 0.946 nan 8.230 nan 0.000 0.457 192 K N -0.972 119.501 120.400 0.122 0.000 2.074 192 K HA -0.172 4.148 4.320 0.000 0.000 0.209 192 K C 1.333 177.988 176.600 0.091 0.000 1.048 192 K CA 1.930 58.268 56.287 0.084 0.000 0.926 192 K CB -0.270 32.253 32.500 0.039 0.000 0.713 192 K HN 0.090 nan 8.250 nan 0.000 0.444 193 N N 0.420 119.181 118.700 0.102 0.000 2.398 193 N HA -0.036 4.704 4.740 0.000 0.000 0.188 193 N C 1.453 177.121 175.510 0.264 0.000 1.122 193 N CA 0.863 53.981 53.050 0.115 0.000 0.866 193 N CB 0.812 39.276 38.487 -0.038 0.000 0.970 193 N HN 0.362 nan 8.380 nan 0.000 0.462 194 V N -1.781 118.320 119.914 0.311 0.000 2.825 194 V HA 0.150 4.270 4.120 0.000 0.000 0.246 194 V C 1.032 177.243 176.094 0.196 0.000 1.068 194 V CA 0.329 62.820 62.300 0.318 0.000 1.088 194 V CB 0.052 32.138 31.823 0.438 0.000 0.733 194 V HN -0.155 nan 8.190 nan 0.000 0.468 208 S N 3.769 119.429 115.700 -0.067 0.000 2.593 208 S HA 0.419 4.889 4.470 0.000 0.000 0.269 208 S C 1.037 175.619 174.600 -0.031 0.000 1.334 208 S CA -0.385 57.756 58.200 -0.098 0.000 1.015 208 S CB 1.564 64.624 63.200 -0.233 0.000 0.912 208 S HN 0.688 nan 8.310 nan 0.000 0.541 209 R N 1.249 121.747 120.500 -0.003 0.000 2.073 209 R HA -0.028 4.312 4.340 0.000 0.000 0.234 209 R C 2.603 178.974 176.300 0.119 0.000 1.134 209 R CA 1.368 57.526 56.100 0.096 0.000 0.952 209 R CB -1.213 29.131 30.300 0.074 0.000 0.850 209 R HN 0.875 nan 8.270 nan 0.000 0.433 210 G N 0.847 109.659 108.800 0.021 0.000 2.440 210 G HA2 -0.309 3.651 3.960 0.000 0.000 0.218 210 G HA3 -0.309 3.651 3.960 0.000 0.000 0.218 210 G C 1.547 176.503 174.900 0.093 0.000 1.154 210 G CA 0.936 46.088 45.100 0.088 0.000 0.767 210 G HN 0.430 nan 8.290 nan 0.000 0.552 211 A N 0.228 122.919 122.820 -0.214 0.000 1.930 211 A HA 0.094 4.414 4.320 0.000 0.000 0.217 211 A C 2.170 179.845 177.584 0.152 0.000 1.175 211 A CA 1.599 53.617 52.037 -0.031 0.000 0.627 211 A CB -0.498 18.409 19.000 -0.156 0.000 0.815 211 A HN 0.457 nan 8.150 nan 0.000 0.443 212 F N 1.305 121.260 119.950 0.009 0.000 2.186 212 F HA -0.105 4.422 4.527 0.000 0.000 0.299 212 F C 1.548 177.382 175.800 0.057 0.000 1.090 212 F CA 1.717 59.738 58.000 0.034 0.000 1.307 212 F CB -0.193 38.815 39.000 0.013 0.000 1.019 212 F HN 0.213 nan 8.300 nan 0.000 0.489 213 D N 0.606 120.943 120.400 -0.105 0.000 2.117 213 D HA -0.175 4.465 4.640 0.000 0.000 0.197 213 D C 2.278 178.503 176.300 -0.126 0.000 0.987 213 D CA 1.306 55.205 54.000 -0.169 0.000 0.829 213 D CB -0.671 40.136 40.800 0.012 0.000 0.961 213 D HN 0.326 nan 8.370 nan 0.000 0.460 214 L N 0.552 121.781 121.223 0.010 0.000 2.012 214 L HA -0.133 4.207 4.340 0.000 0.000 0.210 214 L C 2.215 179.068 176.870 -0.029 0.000 1.073 214 L CA 1.435 56.286 54.840 0.018 0.000 0.748 214 L CB -0.500 41.647 42.059 0.147 0.000 0.891 214 L HN 0.020 nan 8.230 nan 0.000 0.431 215 L N -1.403 119.807 121.223 -0.022 0.000 2.083 215 L HA -0.176 4.164 4.340 0.000 0.000 0.209 215 L C 2.381 179.203 176.870 -0.081 0.000 1.083 215 L CA 1.276 56.104 54.840 -0.019 0.000 0.752 215 L CB -0.646 41.427 42.059 0.024 0.000 0.899 215 L HN 0.238 nan 8.230 nan 0.000 0.433 216 S N -0.568 115.011 115.700 -0.201 0.000 2.387 216 S HA -0.124 4.346 4.470 0.000 0.000 0.226 216 S C 1.433 175.967 174.600 -0.109 0.000 1.026 216 S CA 1.090 59.170 58.200 -0.201 0.000 0.972 216 S CB -0.192 62.776 63.200 -0.385 0.000 0.814 216 S HN 0.425 nan 8.310 nan 0.000 0.477 217 D N 1.646 121.983 120.400 -0.104 0.000 2.137 217 D HA 0.050 4.690 4.640 0.000 0.000 0.202 217 D C 1.935 178.214 176.300 -0.035 0.000 0.970 217 D CA 0.596 54.558 54.000 -0.063 0.000 0.837 217 D CB -0.334 40.419 40.800 -0.078 0.000 0.981 217 D HN 0.482 nan 8.370 nan 0.000 0.475 218 I N -0.310 120.236 120.570 -0.040 0.000 2.500 218 I HA 0.021 4.191 4.170 0.000 0.000 0.252 218 I C 2.075 178.206 176.117 0.023 0.000 1.142 218 I CA 1.315 62.597 61.300 -0.030 0.000 1.451 218 I CB -0.234 37.724 38.000 -0.070 0.000 1.093 218 I HN -0.092 nan 8.210 nan 0.000 0.430 219 G N 1.046 109.863 108.800 0.028 0.000 2.476 219 G HA2 -0.334 3.626 3.960 0.000 0.000 0.218 219 G HA3 -0.334 3.626 3.960 0.000 0.000 0.218 219 G C 1.746 176.696 174.900 0.082 0.000 1.164 219 G CA 1.026 46.156 45.100 0.050 0.000 0.768 219 G HN 0.599 nan 8.290 nan 0.000 0.560 220 A N 0.343 123.213 122.820 0.083 0.000 1.898 220 A HA 0.085 4.405 4.320 0.000 0.000 0.216 220 A C 2.496 180.210 177.584 0.217 0.000 1.181 220 A CA 1.827 53.939 52.037 0.124 0.000 0.620 220 A CB -0.359 18.703 19.000 0.103 0.000 0.819 220 A HN 0.383 nan 8.150 nan 0.000 0.442 221 M N -0.393 119.331 119.600 0.207 0.000 2.080 221 M HA -0.197 4.283 4.480 0.000 0.000 0.260 221 M C 2.521 179.121 176.300 0.499 0.000 1.068 221 M CA 1.709 57.227 55.300 0.363 0.000 1.109 221 M CB -0.412 32.206 32.600 0.029 0.000 1.342 221 M HN 0.485 nan 8.290 nan 0.000 0.405 222 A N 0.095 123.080 122.820 0.275 0.000 1.873 222 A HA -0.002 4.318 4.320 0.000 0.000 0.215 222 A C 2.361 180.095 177.584 0.251 0.000 1.186 222 A CA 1.766 53.954 52.037 0.252 0.000 0.616 222 A CB -1.013 18.078 19.000 0.151 0.000 0.823 222 A HN 0.494 nan 8.150 nan 0.000 0.442 223 A N -0.458 122.483 122.820 0.202 0.000 1.933 223 A HA -0.084 4.236 4.320 0.000 0.000 0.218 223 A C 2.414 180.128 177.584 0.216 0.000 1.175 223 A CA 2.116 54.254 52.037 0.169 0.000 0.628 223 A CB -0.819 18.244 19.000 0.105 0.000 0.814 223 A HN 0.450 nan 8.150 nan 0.000 0.444 224 S N -0.917 114.933 115.700 0.249 0.000 2.402 224 S HA -0.116 4.354 4.470 0.000 0.000 0.229 224 S C 2.049 176.769 174.600 0.201 0.000 1.021 224 S CA 1.513 59.856 58.200 0.239 0.000 0.974 224 S CB -0.232 63.081 63.200 0.189 0.000 0.800 224 S HN 0.629 nan 8.310 nan 0.000 0.484 225 R N 1.050 121.626 120.500 0.126 0.000 2.153 225 R HA 0.104 4.444 4.340 0.000 0.000 0.218 225 R C 1.318 177.755 176.300 0.228 0.000 1.072 225 R CA 1.158 57.249 56.100 -0.014 0.000 0.990 225 R CB -0.545 29.839 30.300 0.140 0.000 0.889 225 R HN 0.383 nan 8.270 nan 0.000 0.452 226 G N -0.523 108.546 108.800 0.449 0.000 2.136 226 G HA2 -0.284 3.676 3.960 0.000 0.000 0.242 226 G HA3 -0.284 3.676 3.960 0.000 0.000 0.242 226 G C 0.265 175.405 174.900 0.400 0.000 0.989 226 G CA 0.312 45.728 45.100 0.527 0.000 0.682 226 G HN 0.591 nan 8.290 nan 0.000 0.522 227 C N -1.071 118.436 119.300 0.345 0.000 2.358 227 C HA 0.897 5.357 4.460 0.000 0.000 0.354 227 C C 0.785 175.848 174.990 0.121 0.000 1.183 227 C CA -1.012 58.119 59.018 0.189 0.000 2.150 227 C CB 1.808 29.684 27.740 0.226 0.000 2.361 227 C HN 0.942 nan 8.230 nan 0.000 0.535 228 V N 2.513 122.453 119.914 0.043 0.000 2.417 228 V HA 0.626 4.746 4.120 0.000 0.000 0.291 228 V C -0.509 175.590 176.094 0.007 0.000 1.024 228 V CA -0.193 62.126 62.300 0.032 0.000 0.861 228 V CB 1.686 33.515 31.823 0.010 0.000 0.985 228 V HN 0.901 nan 8.190 nan 0.000 0.436 229 V N 8.398 128.322 119.914 0.017 0.000 2.347 229 V HA 0.477 4.597 4.120 0.000 0.000 0.280 229 V C 0.014 176.098 176.094 -0.017 0.000 1.021 229 V CA -0.349 61.950 62.300 -0.002 0.000 0.847 229 V CB 1.432 33.258 31.823 0.006 0.000 0.990 229 V HN 0.710 nan 8.190 nan 0.000 0.444 230 I N 4.919 125.458 120.570 -0.052 0.000 2.307 230 I HA 0.605 4.775 4.170 0.000 0.000 0.287 230 I C 0.475 176.556 176.117 -0.060 0.000 1.054 230 I CA -0.177 61.075 61.300 -0.080 0.000 1.218 230 I CB 1.167 39.070 38.000 -0.162 0.000 1.398 230 I HN 0.636 nan 8.210 nan 0.000 0.475 231 A N 4.523 127.332 122.820 -0.018 0.000 2.288 231 A HA 0.554 4.874 4.320 0.000 0.000 0.320 231 A C -0.041 177.558 177.584 0.025 0.000 1.217 231 A CA -0.436 51.617 52.037 0.026 0.000 0.840 231 A CB 1.281 20.320 19.000 0.066 0.000 1.179 231 A HN 0.562 nan 8.150 nan 0.000 0.504 232 S N 1.856 117.577 115.700 0.035 0.000 2.505 232 S HA 0.341 4.811 4.470 0.000 0.000 0.276 232 S C 0.737 175.389 174.600 0.086 0.000 1.274 232 S CA -0.426 57.806 58.200 0.052 0.000 1.053 232 S CB 0.286 63.519 63.200 0.056 0.000 0.919 232 S HN 0.697 nan 8.310 nan 0.000 0.490 233 L N 6.190 127.465 121.223 0.087 0.000 2.370 233 L HA 0.577 4.917 4.340 0.000 0.000 0.191 233 L C 0.984 177.907 176.870 0.087 0.000 1.203 233 L CA 1.622 56.518 54.840 0.093 0.000 0.825 233 L CB -1.068 41.043 42.059 0.088 0.000 1.048 233 L HN 0.961 nan 8.230 nan 0.000 0.487 234 G N 1.097 109.948 108.800 0.085 0.000 3.276 234 G HA2 -0.135 3.825 3.960 0.000 0.000 0.679 234 G HA3 -0.135 3.825 3.960 0.000 0.000 0.679 234 G C -2.461 172.474 174.900 0.060 0.000 0.911 234 G CA -0.293 44.851 45.100 0.072 0.000 0.797 234 G HN 0.367 nan 8.290 nan 0.000 0.503 235 P HA 0.232 nan 4.420 nan 0.000 0.268 235 P C 0.905 178.224 177.300 0.032 0.000 1.205 235 P CA 0.014 63.139 63.100 0.040 0.000 0.771 235 P CB 1.063 32.783 31.700 0.033 0.000 0.858 236 T N -0.057 114.514 114.554 0.027 0.000 3.009 236 T HA 0.044 4.394 4.350 0.000 0.000 0.258 236 T C 1.017 175.724 174.700 0.011 0.000 1.063 236 T CA 0.987 63.097 62.100 0.017 0.000 1.139 236 T CB 0.020 68.897 68.868 0.015 0.000 0.890 236 T HN 0.699 nan 8.240 nan 0.000 0.471 237 S N 0.014 115.722 115.700 0.013 0.000 2.740 237 S HA 0.597 5.067 4.470 0.000 0.000 0.300 237 S C -0.611 173.995 174.600 0.010 0.000 1.147 237 S CA -0.781 57.424 58.200 0.009 0.000 0.871 237 S CB 1.550 64.754 63.200 0.007 0.000 1.173 237 S HN 0.486 nan 8.310 nan 0.000 0.510 238 N N -0.029 118.675 118.700 0.007 0.000 6.420 238 N HA -0.161 4.579 4.740 0.000 0.000 0.404 238 N C -1.323 174.191 175.510 0.006 0.000 0.965 238 N CA 1.094 54.148 53.050 0.006 0.000 1.925 238 N CB -0.386 38.106 38.487 0.008 0.000 0.731 238 N HN 0.858 nan 8.380 nan 0.000 0.511 239 D N -0.068 120.335 120.400 0.005 0.000 3.091 239 D HA 0.108 4.748 4.640 0.000 0.000 0.306 239 D C -1.713 174.588 176.300 0.002 0.000 1.660 239 D CA -0.126 53.876 54.000 0.004 0.000 0.795 239 D CB -0.044 40.757 40.800 0.001 0.000 1.331 239 D HN 0.489 nan 8.370 nan 0.000 0.490 240 D N 1.060 121.462 120.400 0.003 0.000 2.462 240 D HA 0.226 4.866 4.640 0.000 0.000 0.249 240 D C 0.536 176.838 176.300 0.004 0.000 1.117 240 D CA -0.222 53.779 54.000 0.002 0.000 0.900 240 D CB 0.389 41.190 40.800 0.002 0.000 1.039 240 D HN -0.030 nan 8.370 nan 0.000 0.516 241 K N 2.267 122.669 120.400 0.004 0.000 3.349 241 K HA -0.257 4.063 4.320 0.000 0.000 0.310 241 K C 0.799 177.405 176.600 0.010 0.000 1.267 241 K CA 0.715 57.006 56.287 0.006 0.000 0.920 241 K CB -0.815 31.688 32.500 0.005 0.000 1.240 241 K HN 0.547 nan 8.250 nan 0.000 0.453 242 I N -0.058 120.518 120.570 0.011 0.000 2.500 242 I HA -0.116 4.054 4.170 0.000 0.000 0.252 242 I C 1.606 177.734 176.117 0.019 0.000 1.142 242 I CA 0.974 62.284 61.300 0.016 0.000 1.451 242 I CB 0.141 38.151 38.000 0.016 0.000 1.093 242 I HN 0.133 nan 8.210 nan 0.000 0.430 243 V N 0.822 120.745 119.914 0.015 0.000 2.759 243 V HA -0.202 3.918 4.120 0.000 0.000 0.256 243 V C 2.414 178.517 176.094 0.015 0.000 1.080 243 V CA 1.728 64.038 62.300 0.016 0.000 1.101 243 V CB -0.805 31.022 31.823 0.007 0.000 0.698 243 V HN 0.507 nan 8.190 nan 0.000 0.477 244 E N 0.694 120.902 120.200 0.013 0.000 2.072 244 E HA -0.180 4.170 4.350 0.000 0.000 0.190 244 E C 2.025 178.637 176.600 0.019 0.000 0.982 244 E CA 1.393 57.801 56.400 0.014 0.000 0.803 244 E CB -0.379 29.327 29.700 0.010 0.000 0.755 244 E HN 0.492 nan 8.360 nan 0.000 0.453 245 L N 0.231 121.467 121.223 0.021 0.000 1.976 245 L HA -0.139 4.201 4.340 0.000 0.000 0.209 245 L C 2.450 179.340 176.870 0.034 0.000 1.071 245 L CA 1.930 56.786 54.840 0.026 0.000 0.746 245 L CB -0.370 41.705 42.059 0.026 0.000 0.890 245 L HN 0.274 nan 8.230 nan 0.000 0.432 246 V N -2.516 117.420 119.914 0.036 0.000 2.427 246 V HA -0.236 3.884 4.120 0.000 0.000 0.248 246 V C 2.463 178.583 176.094 0.045 0.000 1.051 246 V CA 2.003 64.330 62.300 0.045 0.000 1.048 246 V CB -1.101 30.752 31.823 0.049 0.000 0.666 246 V HN 0.512 nan 8.190 nan 0.000 0.456 247 K N 0.258 120.681 120.400 0.038 0.000 2.283 247 K HA -0.185 4.135 4.320 0.000 0.000 0.202 247 K C 2.080 178.699 176.600 0.032 0.000 1.048 247 K CA 1.667 57.976 56.287 0.036 0.000 0.948 247 K CB 0.042 32.559 32.500 0.028 0.000 0.742 247 K HN 0.546 nan 8.250 nan 0.000 0.458 248 E N -0.454 119.764 120.200 0.030 0.000 2.251 248 E HA 0.141 4.491 4.350 0.000 0.000 0.194 248 E C 1.397 178.017 176.600 0.035 0.000 0.964 248 E CA 0.689 57.106 56.400 0.028 0.000 0.868 248 E CB 0.253 29.968 29.700 0.024 0.000 0.828 248 E HN 0.352 nan 8.360 nan 0.000 0.481 249 A N -0.224 122.621 122.820 0.041 0.000 2.168 249 A HA -0.031 4.289 4.320 0.000 0.000 0.215 249 A C 2.065 179.680 177.584 0.052 0.000 1.152 249 A CA 1.304 53.371 52.037 0.050 0.000 0.716 249 A CB -0.185 18.849 19.000 0.057 0.000 0.794 249 A HN 0.169 nan 8.150 nan 0.000 0.465 250 S N -0.782 114.946 115.700 0.047 0.000 2.421 250 S HA -0.029 4.441 4.470 0.000 0.000 0.224 250 S C 1.913 176.535 174.600 0.037 0.000 1.035 250 S CA 0.914 59.142 58.200 0.046 0.000 0.953 250 S CB -0.158 63.072 63.200 0.049 0.000 0.810 250 S HN 0.693 nan 8.310 nan 0.000 0.497 251 R N 1.696 122.215 120.500 0.032 0.000 2.285 251 R HA 0.015 4.355 4.340 0.000 0.000 0.213 251 R C 2.043 178.356 176.300 0.022 0.000 1.068 251 R CA 1.454 57.568 56.100 0.023 0.000 1.004 251 R CB -0.151 30.160 30.300 0.019 0.000 0.873 251 R HN 0.392 nan 8.270 nan 0.000 0.467 252 S N -1.759 113.958 115.700 0.029 0.000 2.545 252 S HA 0.112 4.582 4.470 0.000 0.000 0.232 252 S C 1.227 175.845 174.600 0.029 0.000 1.070 252 S CA 0.161 58.379 58.200 0.030 0.000 0.923 252 S CB 0.031 63.253 63.200 0.037 0.000 0.806 252 S HN 0.493 nan 8.310 nan 0.000 0.506 253 N N 1.391 120.109 118.700 0.032 0.000 2.230 253 N HA 0.201 4.942 4.740 0.000 0.000 0.202 253 N C -0.452 175.073 175.510 0.026 0.000 1.119 253 N CA 0.142 53.207 53.050 0.026 0.000 0.851 253 N CB 0.669 39.172 38.487 0.028 0.000 0.990 253 N HN 0.512 nan 8.380 nan 0.000 0.497 254 S N -1.520 114.195 115.700 0.026 0.000 2.503 254 S HA 0.303 4.774 4.470 0.000 0.000 0.301 254 S C 0.910 175.521 174.600 0.018 0.000 1.087 254 S CA -0.673 57.542 58.200 0.026 0.000 1.042 254 S CB 2.006 65.224 63.200 0.029 0.000 1.043 254 S HN -0.090 nan 8.310 nan 0.000 0.489 255 T N 2.161 116.727 114.554 0.021 0.000 2.896 255 T HA 0.153 4.503 4.350 0.000 0.000 0.263 255 T C 0.465 175.165 174.700 -0.000 0.000 1.050 255 T CA 0.812 62.918 62.100 0.010 0.000 1.140 255 T CB -0.199 68.685 68.868 0.027 0.000 0.877 255 T HN 0.656 nan 8.240 nan 0.000 0.457 256 S N -0.180 115.530 115.700 0.017 0.000 2.595 256 S HA 0.712 5.182 4.470 0.000 0.000 0.281 256 S C -1.232 173.380 174.600 0.019 0.000 1.117 256 S CA -0.823 57.385 58.200 0.014 0.000 0.873 256 S CB 2.138 65.365 63.200 0.044 0.000 1.108 256 S HN 0.173 nan 8.310 nan 0.000 0.477 257 L N 1.934 123.165 121.223 0.013 0.000 2.365 257 L HA 0.675 5.015 4.340 0.000 0.000 0.273 257 L C -1.371 175.516 176.870 0.029 0.000 1.000 257 L CA -0.803 54.052 54.840 0.025 0.000 0.819 257 L CB 1.900 43.974 42.059 0.025 0.000 1.284 257 L HN 0.398 nan 8.230 nan 0.000 0.418 258 V N 5.054 125.000 119.914 0.053 0.000 2.409 258 V HA 0.511 4.631 4.120 0.000 0.000 0.291 258 V C -0.130 176.107 176.094 0.239 0.000 1.020 258 V CA -0.354 62.004 62.300 0.095 0.000 0.848 258 V CB 1.783 33.605 31.823 -0.001 0.000 0.990 258 V HN 0.489 nan 8.190 nan 0.000 0.430 259 I N 3.635 124.380 120.570 0.291 0.000 2.545 259 I HA 0.444 4.614 4.170 0.000 0.000 0.292 259 I C 0.478 176.695 176.117 0.166 0.000 1.040 259 I CA -0.485 60.955 61.300 0.233 0.000 1.068 259 I CB 2.589 40.640 38.000 0.085 0.000 1.251 259 I HN 0.684 nan 8.210 nan 0.000 0.424 260 S N 2.973 118.581 115.700 -0.154 0.000 2.585 260 S HA 0.456 4.926 4.470 0.000 0.000 0.273 260 S C 0.119 174.499 174.600 -0.367 0.000 1.339 260 S CA -0.555 57.209 58.200 -0.728 0.000 1.028 260 S CB 1.240 63.854 63.200 -0.976 0.000 0.906 260 S HN 0.753 nan 8.310 nan 0.000 0.528 261 T N -1.967 112.351 114.554 -0.393 0.000 2.919 261 T HA 0.455 4.805 4.350 0.000 0.000 0.282 261 T C 0.201 174.783 174.700 -0.198 0.000 1.020 261 T CA -0.344 61.627 62.100 -0.215 0.000 0.994 261 T CB 0.855 69.632 68.868 -0.152 0.000 1.180 261 T HN 0.583 nan 8.240 nan 0.000 0.566 262 D N -0.358 119.968 120.400 -0.123 0.000 2.371 262 D HA 0.051 4.691 4.640 0.000 0.000 0.221 262 D C 0.476 176.724 176.300 -0.086 0.000 0.986 262 D CA 0.027 53.971 54.000 -0.095 0.000 0.899 262 D CB -0.539 40.224 40.800 -0.061 0.000 0.902 262 D HN 0.325 nan 8.370 nan 0.000 0.530 263 V N 1.686 121.542 119.914 -0.096 0.000 2.407 263 V HA 0.108 4.228 4.120 0.000 0.000 0.278 263 V C 0.159 176.194 176.094 -0.098 0.000 1.037 263 V CA -0.952 61.305 62.300 -0.071 0.000 0.900 263 V CB 1.323 33.120 31.823 -0.044 0.000 0.983 263 V HN 0.023 nan 8.190 nan 0.000 0.459 264 D N 3.695 124.062 120.400 -0.057 0.000 2.488 264 D HA 0.271 4.911 4.640 0.000 0.000 0.238 264 D C 1.307 177.595 176.300 -0.020 0.000 1.138 264 D CA 1.576 55.553 54.000 -0.039 0.000 0.873 264 D CB 1.148 41.958 40.800 0.017 0.000 1.183 264 D HN 0.975 nan 8.370 nan 0.000 0.458 265 G N 2.179 110.971 108.800 -0.014 0.000 2.189 265 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 265 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 265 G C 0.368 175.306 174.900 0.063 0.000 0.975 265 G CA 0.645 45.776 45.100 0.053 0.000 0.644 265 G HN 0.600 nan 8.290 nan 0.000 0.537 266 E N -0.647 119.490 120.200 -0.105 0.000 2.179 266 E HA 0.595 4.945 4.350 0.000 0.000 0.275 266 E C -0.851 175.603 176.600 -0.243 0.000 0.945 266 E CA -1.142 55.232 56.400 -0.044 0.000 0.792 266 E CB 0.901 30.581 29.700 -0.034 0.000 1.125 266 E HN 0.259 nan 8.360 nan 0.000 0.397 267 W N 1.715 122.998 121.300 -0.030 0.000 3.032 267 W HA 0.346 5.006 4.660 0.000 0.000 0.335 267 W C -0.499 175.982 176.519 -0.063 0.000 1.154 267 W CA -0.593 56.727 57.345 -0.041 0.000 1.204 267 W CB 1.652 31.086 29.460 -0.043 0.000 1.416 267 W HN 0.352 nan 8.180 nan 0.000 0.521 268 Q N 1.318 121.204 119.800 0.144 0.000 2.282 268 Q HA 0.628 4.968 4.340 0.000 0.000 0.260 268 Q C -1.029 174.950 176.000 -0.034 0.000 0.964 268 Q CA -0.867 54.943 55.803 0.012 0.000 0.880 268 Q CB 2.546 31.277 28.738 -0.011 0.000 1.286 268 Q HN 0.279 nan 8.270 nan 0.000 0.445 269 V N 4.122 123.902 119.914 -0.223 0.000 2.417 269 V HA 0.369 4.489 4.120 0.000 0.000 0.291 269 V C -0.870 175.092 176.094 -0.219 0.000 1.024 269 V CA -0.702 61.436 62.300 -0.270 0.000 0.861 269 V CB 1.267 32.741 31.823 -0.582 0.000 0.985 269 V HN 0.544 nan 8.190 nan 0.000 0.436 270 L N 4.550 125.712 121.223 -0.102 0.000 2.325 270 L HA 0.646 4.986 4.340 0.000 0.000 0.281 270 L C 0.207 177.039 176.870 -0.063 0.000 1.004 270 L CA 0.157 54.954 54.840 -0.072 0.000 0.823 270 L CB 1.988 44.023 42.059 -0.040 0.000 1.236 270 L HN 0.614 nan 8.230 nan 0.000 0.415 271 T N 2.985 117.488 114.554 -0.086 0.000 2.809 271 T HA 0.479 4.829 4.350 0.000 0.000 0.284 271 T C 0.044 174.639 174.700 -0.175 0.000 0.992 271 T CA -0.709 61.321 62.100 -0.117 0.000 0.957 271 T CB 1.024 69.804 68.868 -0.146 0.000 0.942 271 T HN 0.326 nan 8.240 nan 0.000 0.439 272 R N 1.953 122.363 120.500 -0.151 0.000 2.248 272 R HA 0.271 4.611 4.340 0.000 0.000 0.328 272 R C 1.536 177.659 176.300 -0.295 0.000 1.067 272 R CA -0.221 55.775 56.100 -0.174 0.000 0.924 272 R CB 0.332 30.574 30.300 -0.097 0.000 1.013 272 R HN 0.754 nan 8.270 nan 0.000 0.454 273 T N -0.871 113.428 114.554 -0.425 0.000 3.100 273 T HA 0.257 4.607 4.350 0.000 0.000 0.253 273 T C 0.889 175.367 174.700 -0.370 0.000 1.118 273 T CA 0.256 61.910 62.100 -0.744 0.000 1.058 273 T CB 0.467 68.731 68.868 -1.006 0.000 0.953 273 T HN 0.689 nan 8.240 nan 0.000 0.515 274 G N 0.523 109.201 108.800 -0.204 0.000 2.341 274 G HA2 0.269 4.229 3.960 0.000 0.000 0.293 274 G HA3 0.269 4.229 3.960 0.000 0.000 0.293 274 G C -1.762 173.094 174.900 -0.073 0.000 1.298 274 G CA -0.932 44.099 45.100 -0.115 0.000 0.868 274 G HN 0.301 nan 8.290 nan 0.000 0.540 275 E N 0.176 120.344 120.200 -0.054 0.000 2.491 275 E HA 0.379 4.729 4.350 0.000 0.000 0.250 275 E C 1.452 178.045 176.600 -0.011 0.000 1.061 275 E CA 1.310 57.695 56.400 -0.025 0.000 0.942 275 E CB -0.286 29.402 29.700 -0.020 0.000 0.957 275 E HN 2.180 nan 8.360 nan 0.000 0.480 276 G N 3.918 112.722 108.800 0.007 0.000 2.184 276 G HA2 -0.296 3.664 3.960 0.000 0.000 0.264 276 G HA3 -0.296 3.664 3.960 0.000 0.000 0.264 276 G C 0.283 175.192 174.900 0.015 0.000 0.975 276 G CA 0.477 45.593 45.100 0.027 0.000 0.642 276 G HN 0.480 nan 8.290 nan 0.000 0.536 277 L N -0.121 121.099 121.223 -0.004 0.000 2.469 277 L HA 0.435 4.775 4.340 0.000 0.000 0.253 277 L C 1.234 178.099 176.870 -0.009 0.000 1.143 277 L CA -0.894 53.953 54.840 0.012 0.000 0.804 277 L CB 0.401 42.468 42.059 0.014 0.000 1.214 277 L HN 0.154 nan 8.230 nan 0.000 0.476 278 Q N 0.591 120.401 119.800 0.016 0.000 2.337 278 Q HA 0.119 4.459 4.340 0.000 0.000 0.270 278 Q C -0.766 175.196 176.000 -0.064 0.000 1.002 278 Q CA 0.156 55.958 55.803 -0.002 0.000 0.888 278 Q CB 0.717 29.479 28.738 0.040 0.000 1.222 278 Q HN 0.352 nan 8.270 nan 0.000 0.400 279 R N 2.472 122.937 120.500 -0.058 0.000 2.265 279 R HA 0.351 4.691 4.340 0.000 0.000 0.314 279 R C -0.448 175.813 176.300 -0.066 0.000 1.053 279 R CA -0.267 55.782 56.100 -0.086 0.000 0.931 279 R CB 0.596 30.861 30.300 -0.059 0.000 1.024 279 R HN 0.420 nan 8.270 nan 0.000 0.457 280 L N 1.142 122.309 121.223 -0.094 0.000 2.375 280 L HA 0.505 4.845 4.340 0.000 0.000 0.268 280 L C 0.465 177.318 176.870 -0.028 0.000 1.058 280 L CA -0.581 54.235 54.840 -0.041 0.000 0.803 280 L CB 1.899 43.937 42.059 -0.036 0.000 1.212 280 L HN 0.528 nan 8.230 nan 0.000 0.451 281 T N 0.975 115.532 114.554 0.004 0.000 2.916 281 T HA 0.532 4.883 4.350 0.000 0.000 0.298 281 T C -1.105 173.611 174.700 0.027 0.000 1.031 281 T CA -0.504 61.585 62.100 -0.019 0.000 0.993 281 T CB 0.645 69.500 68.868 -0.021 0.000 1.045 281 T HN 0.814 nan 8.240 nan 0.000 0.454 282 H N 0.791 119.773 119.070 -0.147 0.000 2.977 282 H HA 0.657 5.213 4.556 0.000 0.000 0.350 282 H C -1.397 173.866 175.328 -0.108 0.000 1.238 282 H CA -0.670 55.258 56.048 -0.200 0.000 1.124 282 H CB 1.600 31.009 29.762 -0.588 0.000 1.866 282 H HN 0.556 nan 8.280 nan 0.000 0.550 283 T N 1.218 115.792 114.554 0.032 0.000 2.918 283 T HA 0.496 4.846 4.350 0.000 0.000 0.286 283 T C -1.070 173.713 174.700 0.138 0.000 1.026 283 T CA -0.647 61.478 62.100 0.042 0.000 1.031 283 T CB 0.647 69.554 68.868 0.065 0.000 1.046 283 T HN 0.298 nan 8.240 nan 0.000 0.479 284 L N 4.363 125.675 121.223 0.148 0.000 2.365 284 L HA 0.550 4.890 4.340 0.000 0.000 0.273 284 L C -0.324 176.650 176.870 0.173 0.000 1.000 284 L CA -0.610 54.345 54.840 0.192 0.000 0.819 284 L CB 1.925 44.095 42.059 0.185 0.000 1.284 284 L HN 0.617 nan 8.230 nan 0.000 0.418 285 Q N 2.045 121.920 119.800 0.126 0.000 2.282 285 Q HA 0.760 5.100 4.340 0.000 0.000 0.260 285 Q C -0.103 175.780 176.000 -0.195 0.000 0.964 285 Q CA -0.460 55.375 55.803 0.055 0.000 0.880 285 Q CB 2.296 31.121 28.738 0.145 0.000 1.286 285 Q HN 0.745 nan 8.270 nan 0.000 0.445 286 T N -1.985 112.398 114.554 -0.285 0.000 2.864 286 T HA 0.845 5.195 4.350 0.000 0.000 0.299 286 T C -0.529 173.911 174.700 -0.434 0.000 1.166 286 T CA -0.722 61.090 62.100 -0.480 0.000 1.007 286 T CB 1.806 70.563 68.868 -0.185 0.000 1.219 286 T HN 0.604 nan 8.240 nan 0.000 0.506 287 S N 0.225 115.712 115.700 -0.355 0.000 2.570 287 S HA 0.659 5.129 4.470 0.000 0.000 0.270 287 S C -1.853 172.688 174.600 -0.099 0.000 1.149 287 S CA -1.016 57.143 58.200 -0.068 0.000 0.837 287 S CB 0.800 64.148 63.200 0.247 0.000 1.124 287 S HN 0.731 nan 8.310 nan 0.000 0.465 288 Y N 0.713 121.062 120.300 0.082 0.000 2.334 288 Y HA 0.696 5.246 4.550 0.000 0.000 0.328 288 Y C 1.202 177.137 175.900 0.059 0.000 1.130 288 Y CA 0.580 58.720 58.100 0.065 0.000 1.163 288 Y CB 1.659 40.154 38.460 0.058 0.000 1.207 288 Y HN 1.112 nan 8.280 nan 0.000 0.471 289 G N 0.846 109.776 108.800 0.216 0.000 3.008 289 G HA2 0.260 4.220 3.960 0.000 0.000 0.181 289 G HA3 0.260 4.220 3.960 0.000 0.000 0.181 289 G C -1.022 173.924 174.900 0.077 0.000 1.309 289 G CA -0.826 44.344 45.100 0.117 0.000 1.009 289 G HN 0.556 nan 8.290 nan 0.000 0.584 290 E N -0.492 119.697 120.200 -0.018 0.000 2.413 290 E HA 0.135 4.485 4.350 0.000 0.000 0.263 290 E C -0.261 176.284 176.600 -0.090 0.000 1.015 290 E CA 0.186 56.485 56.400 -0.168 0.000 0.916 290 E CB -0.108 29.391 29.700 -0.335 0.000 0.947 290 E HN 0.631 nan 8.360 nan 0.000 0.440 291 H N 2.056 121.148 119.070 0.038 0.000 2.839 291 H HA -0.179 4.377 4.556 0.000 0.000 0.298 291 H C 0.067 175.423 175.328 0.047 0.000 1.224 291 H CA 0.150 56.214 56.048 0.026 0.000 1.144 291 H CB -1.697 28.077 29.762 0.020 0.000 1.372 291 H HN 0.613 nan 8.280 nan 0.000 0.408 292 S N -2.360 113.431 115.700 0.151 0.000 3.445 292 S HA -0.192 4.278 4.470 0.000 0.000 0.319 292 S C 0.654 175.458 174.600 0.340 0.000 1.209 292 S CA 0.600 58.918 58.200 0.197 0.000 0.934 292 S CB -1.118 62.123 63.200 0.068 0.000 0.999 292 S HN 0.423 nan 8.310 nan 0.000 0.582 293 V N 1.777 121.835 119.914 0.240 0.000 2.479 293 V HA 0.286 4.406 4.120 0.000 0.000 0.281 293 V C 0.357 176.534 176.094 0.139 0.000 1.031 293 V CA -0.109 62.287 62.300 0.161 0.000 1.038 293 V CB 1.072 32.959 31.823 0.108 0.000 0.981 293 V HN 0.428 nan 8.190 nan 0.000 0.478 294 L N 5.836 127.076 121.223 0.029 0.000 2.325 294 L HA 0.591 4.931 4.340 0.000 0.000 0.279 294 L C 0.297 177.110 176.870 -0.095 0.000 1.054 294 L CA 0.716 55.462 54.840 -0.155 0.000 0.804 294 L CB 1.885 43.767 42.059 -0.296 0.000 1.200 294 L HN 0.698 nan 8.230 nan 0.000 0.436 295 T N 5.722 120.221 114.554 -0.091 0.000 2.807 295 T HA 0.542 4.892 4.350 0.000 0.000 0.279 295 T C -0.167 174.491 174.700 -0.069 0.000 0.993 295 T CA -0.226 61.870 62.100 -0.007 0.000 0.970 295 T CB 0.834 69.770 68.868 0.113 0.000 0.950 295 T HN 0.378 nan 8.240 nan 0.000 0.441 296 I N 3.711 124.291 120.570 0.017 0.000 2.337 296 I HA 0.214 4.384 4.170 0.000 0.000 0.291 296 I C 0.678 176.918 176.117 0.205 0.000 1.046 296 I CA -0.612 60.721 61.300 0.056 0.000 1.324 296 I CB 0.343 38.453 38.000 0.184 0.000 1.409 296 I HN 0.622 nan 8.210 nan 0.000 0.494 297 H N 4.492 123.635 119.070 0.121 0.000 2.815 297 H HA 0.108 4.664 4.556 0.000 0.000 0.350 297 H C 0.446 175.799 175.328 0.041 0.000 1.080 297 H CA -0.277 55.818 56.048 0.078 0.000 1.433 297 H CB 1.329 31.127 29.762 0.061 0.000 1.432 297 H HN 0.602 nan 8.280 nan 0.000 0.592 298 T N 0.429 115.043 114.554 0.100 0.000 3.393 298 T HA 0.006 4.356 4.350 0.000 0.000 0.231 298 T C 1.520 176.183 174.700 -0.060 0.000 0.983 298 T CA 0.478 62.526 62.100 -0.088 0.000 1.272 298 T CB 0.195 68.887 68.868 -0.293 0.000 1.214 298 T HN 0.481 nan 8.240 nan 0.000 0.368 299 S N -0.733 114.934 115.700 -0.056 0.000 2.692 299 S HA 0.551 5.021 4.470 0.000 0.000 0.269 299 S C 0.025 174.602 174.600 -0.039 0.000 1.080 299 S CA 0.896 59.063 58.200 -0.055 0.000 1.058 299 S CB 0.390 63.545 63.200 -0.075 0.000 0.982 299 S HN 0.692 nan 8.310 nan 0.000 0.534 300 K N 0.000 120.377 120.400 -0.038 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 nan 56.287 nan 0.000 0.838 300 K CB 0.000 nan 32.500 nan 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543