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 2bm8_1_K DATA FIRST_RESID 3 DATA SEQUENCE DYSRQNFQDL NLFRGLGEDP AYHPPVLTDR PRDWPLDRWA EAPRDLGYSD DATA SEQUENCE FSPYQWRGLR MLKDPDTQAV YHDMLWELRP RTIVELGVYN GGSLAWFRDL DATA SEQUENCE TKIMGIDCQV IGIDRDLSRC QIPASDMENI TLHQGDCSDL TTFEHLREMA DATA SEQUENCE HPLIFIDNAH ANTFNIMKWA VDHLLEEGDY FIIEDMIPYW YRYAPQLFSE DATA SEQUENCE YLGAFRDVLS MDMLYANASS QLDRGVLRRV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.274 176.300 -0.044 0.000 2.045 3 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 3 D CB 0.000 40.836 40.800 0.061 0.000 0.688 4 Y N 1.922 122.305 120.300 0.137 0.000 2.181 4 Y HA -0.143 4.407 4.550 -0.000 0.000 0.284 4 Y C 1.886 177.904 175.900 0.195 0.000 1.179 4 Y CA 1.814 60.078 58.100 0.273 0.000 1.179 4 Y CB -1.198 37.392 38.460 0.218 0.000 0.973 4 Y HN -0.072 nan 8.280 nan 0.000 0.519 5 S N 0.175 115.422 115.700 -0.755 0.000 2.387 5 S HA -0.205 4.264 4.470 -0.001 0.000 0.230 5 S C 1.864 176.374 174.600 -0.150 0.000 1.035 5 S CA 1.882 59.812 58.200 -0.451 0.000 1.014 5 S CB -0.303 62.572 63.200 -0.542 0.000 0.836 5 S HN 0.434 nan 8.310 nan 0.000 0.466 6 R N 0.442 120.849 120.500 -0.154 0.000 2.308 6 R HA 0.320 4.660 4.340 -0.001 0.000 0.202 6 R C 0.792 177.007 176.300 -0.141 0.000 0.898 6 R CA 0.062 56.093 56.100 -0.116 0.000 1.046 6 R CB 0.185 30.418 30.300 -0.112 0.000 1.026 6 R HN 0.364 nan 8.270 nan 0.000 0.512 7 Q N 0.150 119.817 119.800 -0.222 0.000 2.299 7 Q HA 0.145 4.485 4.340 -0.001 0.000 0.246 7 Q C -0.874 174.837 176.000 -0.481 0.000 0.935 7 Q CA -0.087 55.445 55.803 -0.452 0.000 0.887 7 Q CB 0.920 29.162 28.738 -0.827 0.000 1.223 7 Q HN 0.109 nan 8.270 nan 0.000 0.439 8 N N 2.313 120.779 118.700 -0.390 0.000 2.425 8 N HA 0.273 5.013 4.740 -0.001 0.000 0.268 8 N C -1.573 173.766 175.510 -0.284 0.000 0.991 8 N CA -0.436 52.480 53.050 -0.223 0.000 0.931 8 N CB 0.575 39.014 38.487 -0.079 0.000 1.130 8 N HN 0.307 nan 8.380 nan 0.000 0.493 9 F N 2.297 122.271 119.950 0.040 0.000 2.404 9 F HA 0.239 4.765 4.527 -0.000 0.000 0.358 9 F C 1.019 176.846 175.800 0.045 0.000 1.120 9 F CA -0.723 57.306 58.000 0.048 0.000 1.144 9 F CB 0.910 39.940 39.000 0.049 0.000 1.133 9 F HN 0.306 nan 8.300 nan 0.000 0.495 10 Q N 1.269 121.184 119.800 0.191 0.000 2.450 10 Q HA -0.096 4.243 4.340 -0.001 0.000 0.294 10 Q C -0.424 175.653 176.000 0.128 0.000 1.129 10 Q CA 0.355 56.243 55.803 0.142 0.000 0.970 10 Q CB 0.341 29.188 28.738 0.181 0.000 1.294 10 Q HN 0.564 nan 8.270 nan 0.000 0.453 11 D N 0.860 121.274 120.400 0.024 0.000 2.316 11 D HA 0.081 4.720 4.640 -0.001 0.000 0.245 11 D C -0.049 176.189 176.300 -0.104 0.000 1.171 11 D CA -0.356 53.632 54.000 -0.019 0.000 0.856 11 D CB 0.661 41.432 40.800 -0.047 0.000 1.090 11 D HN 0.291 nan 8.370 nan 0.000 0.476 12 L N 3.817 125.039 121.223 -0.002 0.000 2.478 12 L HA 0.044 4.384 4.340 -0.001 0.000 0.223 12 L C 1.697 178.551 176.870 -0.028 0.000 1.140 12 L CA 0.622 55.505 54.840 0.072 0.000 0.842 12 L CB -0.992 41.162 42.059 0.159 0.000 0.953 12 L HN 0.543 nan 8.230 nan 0.000 0.452 13 N N -0.461 118.188 118.700 -0.085 0.000 2.381 13 N HA -0.117 4.622 4.740 -0.001 0.000 0.182 13 N C 1.676 177.094 175.510 -0.153 0.000 1.025 13 N CA 0.645 53.645 53.050 -0.085 0.000 0.888 13 N CB -0.001 38.448 38.487 -0.062 0.000 0.965 13 N HN 0.194 nan 8.380 nan 0.000 0.438 14 L N 0.143 121.172 121.223 -0.325 0.000 2.187 14 L HA -0.079 4.261 4.340 -0.001 0.000 0.213 14 L C 1.347 177.999 176.870 -0.362 0.000 1.100 14 L CA 1.276 55.868 54.840 -0.414 0.000 0.765 14 L CB -1.063 40.619 42.059 -0.629 0.000 0.904 14 L HN 0.143 nan 8.230 nan 0.000 0.437 15 F N -1.466 118.493 119.950 0.014 0.000 2.727 15 F HA 0.181 4.708 4.527 -0.001 0.000 0.302 15 F C 1.368 177.148 175.800 -0.033 0.000 1.097 15 F CA -0.535 57.467 58.000 0.003 0.000 1.330 15 F CB -0.163 38.840 39.000 0.004 0.000 1.084 15 F HN -0.158 nan 8.300 nan 0.000 0.578 16 R N 1.358 121.901 120.500 0.073 0.000 2.473 16 R HA 0.125 4.465 4.340 -0.001 0.000 0.315 16 R C 1.245 177.572 176.300 0.045 0.000 0.972 16 R CA 1.058 57.172 56.100 0.024 0.000 1.047 16 R CB -0.152 30.141 30.300 -0.012 0.000 0.932 16 R HN 0.512 nan 8.270 nan 0.000 0.411 17 G N 3.478 112.334 108.800 0.093 0.000 2.155 17 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 17 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 17 G C 0.362 175.385 174.900 0.204 0.000 0.983 17 G CA 0.552 45.771 45.100 0.198 0.000 0.676 17 G HN 0.597 nan 8.290 nan 0.000 0.528 18 L N -1.136 120.202 121.223 0.192 0.000 2.588 18 L HA 0.604 4.944 4.340 -0.001 0.000 0.194 18 L C 1.534 178.549 176.870 0.241 0.000 1.070 18 L CA 0.676 55.476 54.840 -0.068 0.000 0.852 18 L CB 0.144 41.984 42.059 -0.365 0.000 1.199 18 L HN 1.193 nan 8.230 nan 0.000 0.486 19 G N 0.759 109.763 108.800 0.340 0.000 2.462 19 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.685 19 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.685 19 G C -0.149 174.806 174.900 0.093 0.000 1.295 19 G CA -0.053 45.229 45.100 0.303 0.000 0.941 19 G HN 0.297 nan 8.290 nan 0.000 0.554 20 E N -0.731 119.383 120.200 -0.144 0.000 2.447 20 E HA 0.235 4.585 4.350 -0.001 0.000 0.195 20 E C -0.054 176.472 176.600 -0.124 0.000 1.028 20 E CA 0.422 56.495 56.400 -0.546 0.000 0.876 20 E CB 0.866 30.183 29.700 -0.638 0.000 0.885 20 E HN 0.339 nan 8.360 nan 0.000 0.500 21 D N 0.624 121.077 120.400 0.088 0.000 2.763 21 D HA 0.122 4.762 4.640 -0.001 0.000 0.235 21 D C -2.057 174.354 176.300 0.185 0.000 1.334 21 D CA -2.284 51.792 54.000 0.127 0.000 0.950 21 D CB 1.996 42.858 40.800 0.103 0.000 1.433 21 D HN -0.271 nan 8.370 nan 0.000 0.580 22 P HA 0.089 nan 4.420 nan 0.000 0.223 22 P C 0.254 177.529 177.300 -0.043 0.000 1.151 22 P CA 0.167 63.206 63.100 -0.103 0.000 0.787 22 P CB 0.222 31.681 31.700 -0.402 0.000 0.788 23 A N -0.045 122.765 122.820 -0.016 0.000 2.371 23 A HA 0.233 4.553 4.320 -0.001 0.000 0.257 23 A C -0.604 176.919 177.584 -0.102 0.000 1.089 23 A CA -0.352 51.643 52.037 -0.070 0.000 0.794 23 A CB -0.362 18.573 19.000 -0.109 0.000 1.029 23 A HN 0.123 nan 8.150 nan 0.000 0.488 24 Y N 1.480 121.623 120.300 -0.262 0.000 2.304 24 Y HA 0.481 5.031 4.550 -0.000 0.000 0.328 24 Y C -0.203 175.390 175.900 -0.510 0.000 1.123 24 Y CA 0.225 58.180 58.100 -0.242 0.000 1.218 24 Y CB 0.556 38.933 38.460 -0.138 0.000 1.207 24 Y HN 0.752 nan 8.280 nan 0.000 0.495 25 H N 5.672 124.261 119.070 -0.802 0.000 2.589 25 H HA 0.387 4.943 4.556 -0.000 0.000 0.351 25 H C -2.423 172.251 175.328 -1.090 0.000 1.074 25 H CA -2.144 53.460 56.048 -0.739 0.000 1.203 25 H CB 1.282 30.835 29.762 -0.349 0.000 1.558 25 H HN 0.531 nan 8.280 nan 0.000 0.522 26 P HA 0.045 nan 4.420 nan 0.000 0.269 26 P C -2.344 174.760 177.300 -0.326 0.000 1.209 26 P CA -1.123 61.739 63.100 -0.396 0.000 0.776 26 P CB -0.023 31.611 31.700 -0.109 0.000 0.876 27 P HA 0.095 nan 4.420 nan 0.000 0.272 27 P C -0.832 176.295 177.300 -0.289 0.000 1.223 27 P CA 0.133 62.955 63.100 -0.465 0.000 0.784 27 P CB 0.550 31.576 31.700 -1.123 0.000 0.923 28 V N 3.012 122.821 119.914 -0.175 0.000 2.628 28 V HA 0.205 4.325 4.120 -0.001 0.000 0.306 28 V C 0.166 176.262 176.094 0.003 0.000 1.045 28 V CA -0.942 61.313 62.300 -0.074 0.000 0.905 28 V CB 1.807 33.593 31.823 -0.061 0.000 0.997 28 V HN 0.368 nan 8.190 nan 0.000 0.436 29 L N 3.829 125.076 121.223 0.040 0.000 2.331 29 L HA 0.401 4.741 4.340 -0.001 0.000 0.278 29 L C 1.196 178.100 176.870 0.057 0.000 1.106 29 L CA 0.738 55.629 54.840 0.085 0.000 0.824 29 L CB 0.787 42.906 42.059 0.099 0.000 1.142 29 L HN 0.767 nan 8.230 nan 0.000 0.443 30 T N 0.589 115.179 114.554 0.060 0.000 2.980 30 T HA -0.025 4.325 4.350 -0.001 0.000 0.239 30 T C 0.842 175.570 174.700 0.047 0.000 1.011 30 T CA 0.727 62.852 62.100 0.042 0.000 1.171 30 T CB 0.168 69.057 68.868 0.035 0.000 0.873 30 T HN 0.721 nan 8.240 nan 0.000 0.431 31 D N 1.976 122.408 120.400 0.054 0.000 2.395 31 D HA 0.103 4.743 4.640 -0.001 0.000 0.226 31 D C 0.114 176.472 176.300 0.096 0.000 1.146 31 D CA -0.319 53.716 54.000 0.059 0.000 0.830 31 D CB 0.056 40.882 40.800 0.043 0.000 0.958 31 D HN 0.355 nan 8.370 nan 0.000 0.501 32 R N -0.703 119.867 120.500 0.116 0.000 2.690 32 R HA 0.502 4.842 4.340 -0.001 0.000 0.269 32 R C -2.956 173.445 176.300 0.169 0.000 1.037 32 R CA -1.400 54.818 56.100 0.197 0.000 0.877 32 R CB -0.484 29.980 30.300 0.273 0.000 1.255 32 R HN -0.205 nan 8.270 nan 0.000 0.467 33 P HA 0.112 nan 4.420 nan 0.000 0.271 33 P C -0.322 177.091 177.300 0.188 0.000 1.216 33 P CA -0.475 62.700 63.100 0.124 0.000 0.776 33 P CB 1.256 32.975 31.700 0.032 0.000 0.881 34 R N 1.692 122.267 120.500 0.126 0.000 2.115 34 R HA -0.061 4.279 4.340 -0.001 0.000 0.230 34 R C -0.089 176.304 176.300 0.155 0.000 1.111 34 R CA 1.144 57.322 56.100 0.129 0.000 0.976 34 R CB 0.069 30.419 30.300 0.083 0.000 0.870 34 R HN 0.470 nan 8.270 nan 0.000 0.445 35 D N 0.387 120.864 120.400 0.129 0.000 2.467 35 D HA 0.008 4.648 4.640 -0.001 0.000 0.220 35 D C -1.079 175.309 176.300 0.146 0.000 1.103 35 D CA -0.135 53.941 54.000 0.128 0.000 0.886 35 D CB 0.294 41.134 40.800 0.067 0.000 1.025 35 D HN 0.242 nan 8.370 nan 0.000 0.514 36 W N 4.674 126.000 121.300 0.044 0.000 2.316 36 W HA 0.229 4.888 4.660 -0.000 0.000 0.311 36 W C -2.227 174.332 176.519 0.067 0.000 1.217 36 W CA -1.711 55.662 57.345 0.046 0.000 1.199 36 W CB 1.136 30.620 29.460 0.041 0.000 1.202 36 W HN 0.172 nan 8.180 nan 0.000 0.528 37 P HA 0.051 nan 4.420 nan 0.000 0.280 37 P C 0.452 177.868 177.300 0.193 0.000 1.244 37 P CA -0.289 62.788 63.100 -0.038 0.000 0.784 37 P CB 1.427 33.017 31.700 -0.183 0.000 0.913 38 L N 2.300 123.642 121.223 0.198 0.000 2.291 38 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 38 L C 1.938 178.944 176.870 0.225 0.000 1.120 38 L CA 1.613 56.606 54.840 0.255 0.000 0.799 38 L CB -1.192 40.947 42.059 0.133 0.000 0.925 38 L HN 0.482 nan 8.230 nan 0.000 0.446 39 D N -0.507 119.979 120.400 0.143 0.000 2.264 39 D HA -0.199 4.441 4.640 -0.001 0.000 0.208 39 D C 1.211 177.613 176.300 0.169 0.000 0.966 39 D CA 0.745 54.817 54.000 0.120 0.000 0.864 39 D CB -0.117 40.719 40.800 0.060 0.000 0.933 39 D HN 0.335 nan 8.370 nan 0.000 0.499 40 R N -0.724 119.907 120.500 0.218 0.000 2.633 40 R HA 0.128 4.467 4.340 -0.001 0.000 0.348 40 R C 0.849 177.471 176.300 0.537 0.000 1.100 40 R CA -0.548 55.725 56.100 0.290 0.000 1.068 40 R CB -0.446 29.946 30.300 0.153 0.000 1.351 40 R HN 0.159 nan 8.270 nan 0.000 0.575 41 W N 1.815 123.286 121.300 0.285 0.000 2.321 41 W HA -0.256 4.404 4.660 -0.001 0.000 0.306 41 W C 1.857 178.430 176.519 0.090 0.000 1.217 41 W CA 2.213 59.692 57.345 0.223 0.000 1.257 41 W CB 0.037 29.572 29.460 0.123 0.000 1.145 41 W HN 0.187 nan 8.180 nan 0.000 0.509 42 A N 0.092 122.997 122.820 0.141 0.000 2.119 42 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 42 A C 1.669 179.139 177.584 -0.190 0.000 1.153 42 A CA 1.529 53.474 52.037 -0.154 0.000 0.692 42 A CB -0.648 18.416 19.000 0.108 0.000 0.799 42 A HN 0.558 nan 8.150 nan 0.000 0.458 43 E N 0.313 120.501 120.200 -0.021 0.000 2.489 43 E HA 0.256 4.605 4.350 -0.001 0.000 0.193 43 E C 0.661 177.167 176.600 -0.156 0.000 1.057 43 E CA 0.128 56.549 56.400 0.034 0.000 0.866 43 E CB -0.107 29.741 29.700 0.246 0.000 0.916 43 E HN 0.557 nan 8.360 nan 0.000 0.500 44 A N 3.669 126.138 122.820 -0.584 0.000 2.450 44 A HA 0.231 4.551 4.320 -0.001 0.000 0.255 44 A C -1.938 175.163 177.584 -0.805 0.000 1.096 44 A CA -1.263 49.966 52.037 -1.347 0.000 0.778 44 A CB -0.142 17.866 19.000 -1.653 0.000 1.031 44 A HN -0.053 nan 8.150 nan 0.000 0.494 45 P HA 0.202 nan 4.420 nan 0.000 0.270 45 P C 0.107 177.194 177.300 -0.356 0.000 1.223 45 P CA -0.085 62.785 63.100 -0.384 0.000 0.785 45 P CB 0.764 32.306 31.700 -0.265 0.000 0.923 46 R N 0.374 120.722 120.500 -0.253 0.000 2.279 46 R HA 0.056 4.396 4.340 -0.001 0.000 0.195 46 R C 0.227 176.425 176.300 -0.171 0.000 0.905 46 R CA 0.342 56.311 56.100 -0.219 0.000 1.044 46 R CB -0.387 29.801 30.300 -0.186 0.000 1.056 46 R HN 0.593 nan 8.270 nan 0.000 0.535 47 D N -0.317 119.989 120.400 -0.157 0.000 2.361 47 D HA -0.071 4.568 4.640 -0.001 0.000 0.239 47 D C 1.163 177.352 176.300 -0.186 0.000 1.200 47 D CA -0.264 53.645 54.000 -0.151 0.000 0.915 47 D CB 0.526 41.249 40.800 -0.128 0.000 1.170 47 D HN -0.105 nan 8.370 nan 0.000 0.444 48 L N 0.457 121.531 121.223 -0.247 0.000 2.013 48 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 48 L C 2.240 178.872 176.870 -0.397 0.000 1.073 48 L CA 2.734 57.328 54.840 -0.410 0.000 0.753 48 L CB -0.885 40.771 42.059 -0.672 0.000 0.890 48 L HN 0.969 nan 8.230 nan 0.000 0.432 49 G N -3.102 105.527 108.800 -0.285 0.000 2.176 49 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.232 49 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.232 49 G C 0.030 174.956 174.900 0.044 0.000 0.986 49 G CA 0.053 45.105 45.100 -0.080 0.000 0.643 49 G HN 0.525 nan 8.290 nan 0.000 0.522 50 Y N -1.783 118.505 120.300 -0.020 0.000 2.750 50 Y HA 0.779 5.328 4.550 -0.001 0.000 0.335 50 Y C -0.040 175.853 175.900 -0.012 0.000 1.252 50 Y CA -1.094 56.996 58.100 -0.016 0.000 1.064 50 Y CB 0.452 38.899 38.460 -0.021 0.000 1.321 50 Y HN 0.712 nan 8.280 nan 0.000 0.451 51 S N 0.850 116.674 115.700 0.207 0.000 2.548 51 S HA 0.178 4.648 4.470 -0.001 0.000 0.277 51 S C 0.104 174.797 174.600 0.156 0.000 1.315 51 S CA 0.020 58.298 58.200 0.130 0.000 1.050 51 S CB 0.107 63.395 63.200 0.146 0.000 0.918 51 S HN 0.787 nan 8.310 nan 0.000 0.497 52 D N 4.378 124.818 120.400 0.066 0.000 2.395 52 D HA -0.004 4.636 4.640 -0.001 0.000 0.226 52 D C 0.886 177.229 176.300 0.071 0.000 1.146 52 D CA -0.384 53.634 54.000 0.030 0.000 0.830 52 D CB -0.666 40.118 40.800 -0.027 0.000 0.958 52 D HN 0.594 nan 8.370 nan 0.000 0.501 53 F N 0.981 120.943 119.950 0.019 0.000 2.051 53 F HA -0.039 4.488 4.527 -0.001 0.000 0.296 53 F C 0.735 176.558 175.800 0.038 0.000 1.122 53 F CA 1.090 59.107 58.000 0.027 0.000 1.201 53 F CB 0.241 39.255 39.000 0.024 0.000 0.978 53 F HN 0.026 nan 8.300 nan 0.000 0.472 54 S N 0.600 115.902 115.700 -0.665 0.000 2.564 54 S HA 0.304 4.774 4.470 -0.001 0.000 0.141 54 S C -2.041 172.383 174.600 -0.294 0.000 1.474 54 S CA -0.845 56.973 58.200 -0.637 0.000 1.236 54 S CB 0.538 63.103 63.200 -1.057 0.000 1.481 54 S HN 0.211 nan 8.310 nan 0.000 0.397 55 P HA 0.207 nan 4.420 nan 0.000 0.255 55 P C -0.363 176.726 177.300 -0.353 0.000 1.248 55 P CA -0.019 62.897 63.100 -0.306 0.000 0.807 55 P CB -0.100 31.413 31.700 -0.312 0.000 1.150 56 Y N 1.273 121.584 120.300 0.018 0.000 2.335 56 Y HA 0.407 4.957 4.550 -0.000 0.000 0.323 56 Y C 1.312 177.164 175.900 -0.079 0.000 1.224 56 Y CA -0.508 57.578 58.100 -0.023 0.000 1.241 56 Y CB 0.989 39.402 38.460 -0.078 0.000 1.235 56 Y HN -0.045 nan 8.280 nan 0.000 0.492 57 Q N 1.169 120.973 119.800 0.005 0.000 2.495 57 Q HA 0.434 4.774 4.340 -0.001 0.000 0.287 57 Q C -1.912 174.096 176.000 0.013 0.000 1.078 57 Q CA -1.062 54.611 55.803 -0.216 0.000 0.793 57 Q CB 2.851 31.062 28.738 -0.878 0.000 1.459 57 Q HN 0.822 nan 8.270 nan 0.000 0.422 58 W N 2.560 123.734 121.300 -0.209 0.000 2.687 58 W HA 0.399 5.059 4.660 -0.001 0.000 0.328 58 W C -0.865 175.594 176.519 -0.099 0.000 1.012 58 W CA -0.643 56.644 57.345 -0.098 0.000 1.262 58 W CB 1.146 30.602 29.460 -0.007 0.000 1.331 58 W HN 0.942 nan 8.180 nan 0.000 0.433 59 R N 3.734 123.904 120.500 -0.550 0.000 3.205 59 R HA -0.212 4.128 4.340 -0.001 0.000 0.249 59 R C 0.946 177.108 176.300 -0.230 0.000 0.937 59 R CA 1.301 57.136 56.100 -0.441 0.000 0.641 59 R CB -1.784 28.215 30.300 -0.502 0.000 1.114 59 R HN 1.088 nan 8.270 nan 0.000 0.451 60 G N -0.751 107.903 108.800 -0.244 0.000 2.184 60 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.264 60 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.264 60 G C 0.190 175.028 174.900 -0.104 0.000 0.975 60 G CA 0.632 45.641 45.100 -0.150 0.000 0.642 60 G HN 0.340 nan 8.290 nan 0.000 0.536 61 L N 0.200 121.352 121.223 -0.117 0.000 2.334 61 L HA 0.589 4.929 4.340 -0.001 0.000 0.276 61 L C 1.074 177.911 176.870 -0.055 0.000 1.014 61 L CA -1.259 53.565 54.840 -0.026 0.000 0.815 61 L CB 1.316 43.399 42.059 0.040 0.000 1.268 61 L HN 0.030 nan 8.230 nan 0.000 0.428 62 R N 2.264 122.791 120.500 0.046 0.000 2.570 62 R HA 0.232 4.572 4.340 -0.001 0.000 0.277 62 R C -0.547 175.790 176.300 0.060 0.000 1.039 62 R CA -0.027 56.127 56.100 0.089 0.000 1.065 62 R CB 0.426 30.840 30.300 0.190 0.000 0.964 62 R HN 0.395 nan 8.270 nan 0.000 0.428 63 M N 4.474 124.095 119.600 0.035 0.000 2.072 63 M HA 0.150 4.629 4.480 -0.001 0.000 0.331 63 M C 0.554 176.841 176.300 -0.021 0.000 1.004 63 M CA -0.306 54.978 55.300 -0.028 0.000 0.952 63 M CB 1.539 34.085 32.600 -0.090 0.000 1.511 63 M HN 0.622 nan 8.290 nan 0.000 0.422 64 L N 1.893 123.096 121.223 -0.034 0.000 2.492 64 L HA 0.035 4.375 4.340 -0.001 0.000 0.223 64 L C 0.613 177.427 176.870 -0.094 0.000 1.132 64 L CA 0.624 55.437 54.840 -0.045 0.000 0.850 64 L CB -0.147 41.902 42.059 -0.018 0.000 0.966 64 L HN 0.498 nan 8.230 nan 0.000 0.454 65 K N 1.753 122.040 120.400 -0.187 0.000 2.285 65 K HA 0.137 4.457 4.320 -0.001 0.000 0.286 65 K C -0.438 175.955 176.600 -0.345 0.000 1.072 65 K CA -0.542 55.593 56.287 -0.253 0.000 0.913 65 K CB 0.798 33.075 32.500 -0.373 0.000 1.067 65 K HN 0.019 nan 8.250 nan 0.000 0.479 66 D N 3.003 123.224 120.400 -0.298 0.000 2.371 66 D HA 0.048 4.688 4.640 -0.001 0.000 0.242 66 D C -1.849 174.117 176.300 -0.557 0.000 1.218 66 D CA -1.750 51.948 54.000 -0.503 0.000 0.945 66 D CB 0.363 40.974 40.800 -0.315 0.000 1.137 66 D HN 0.074 nan 8.370 nan 0.000 0.464 67 P HA -0.157 nan 4.420 nan 0.000 0.216 67 P C 0.619 177.762 177.300 -0.263 0.000 1.153 67 P CA 1.383 64.216 63.100 -0.446 0.000 0.858 67 P CB 0.073 31.537 31.700 -0.393 0.000 0.789 68 D N -1.690 118.583 120.400 -0.212 0.000 2.183 68 D HA -0.069 4.570 4.640 -0.001 0.000 0.203 68 D C 1.714 177.944 176.300 -0.117 0.000 0.969 68 D CA 1.252 55.176 54.000 -0.125 0.000 0.842 68 D CB -0.542 40.203 40.800 -0.090 0.000 0.957 68 D HN 0.189 nan 8.370 nan 0.000 0.484 69 T N 1.297 115.760 114.554 -0.152 0.000 2.777 69 T HA -0.131 4.218 4.350 -0.001 0.000 0.266 69 T C 2.010 176.655 174.700 -0.092 0.000 1.040 69 T CA 0.882 62.906 62.100 -0.127 0.000 1.141 69 T CB -0.111 68.693 68.868 -0.106 0.000 0.868 69 T HN 0.184 nan 8.240 nan 0.000 0.444 70 Q N 0.595 120.257 119.800 -0.229 0.000 2.152 70 Q HA -0.090 4.250 4.340 -0.001 0.000 0.206 70 Q C 2.614 178.682 176.000 0.114 0.000 0.985 70 Q CA 1.515 57.169 55.803 -0.250 0.000 0.863 70 Q CB -0.290 28.159 28.738 -0.481 0.000 0.904 70 Q HN 0.562 nan 8.270 nan 0.000 0.422 71 A N -0.045 122.788 122.820 0.022 0.000 1.929 71 A HA -0.098 4.221 4.320 -0.001 0.000 0.216 71 A C 2.278 179.922 177.584 0.100 0.000 1.176 71 A CA 1.016 53.090 52.037 0.061 0.000 0.628 71 A CB -0.454 18.540 19.000 -0.010 0.000 0.816 71 A HN 0.203 nan 8.150 nan 0.000 0.444 72 V N -1.403 118.519 119.914 0.013 0.000 2.261 72 V HA -0.298 3.822 4.120 -0.001 0.000 0.246 72 V C 2.333 178.325 176.094 -0.171 0.000 1.047 72 V CA 2.030 64.277 62.300 -0.090 0.000 1.015 72 V CB -1.110 30.588 31.823 -0.209 0.000 0.642 72 V HN 0.685 nan 8.190 nan 0.000 0.446 73 Y N -0.635 119.672 120.300 0.013 0.000 2.274 73 Y HA -0.247 4.302 4.550 -0.001 0.000 0.290 73 Y C 2.748 178.719 175.900 0.118 0.000 1.145 73 Y CA 1.870 60.023 58.100 0.089 0.000 1.203 73 Y CB -0.347 38.337 38.460 0.374 0.000 0.984 73 Y HN 0.352 nan 8.280 nan 0.000 0.533 74 H N 0.786 120.019 119.070 0.271 0.000 2.319 74 H HA -0.179 4.376 4.556 -0.001 0.000 0.299 74 H C 1.260 176.662 175.328 0.122 0.000 1.092 74 H CA 2.169 58.304 56.048 0.146 0.000 1.302 74 H CB -0.144 29.691 29.762 0.120 0.000 1.373 74 H HN 0.328 nan 8.280 nan 0.000 0.497 75 D N 0.475 121.045 120.400 0.283 0.000 2.117 75 D HA -0.153 4.486 4.640 -0.001 0.000 0.198 75 D C 2.508 178.908 176.300 0.167 0.000 0.982 75 D CA 0.937 55.117 54.000 0.300 0.000 0.828 75 D CB -0.450 40.570 40.800 0.367 0.000 0.967 75 D HN 0.418 nan 8.370 nan 0.000 0.464 76 M N -0.075 119.425 119.600 -0.167 0.000 2.117 76 M HA -0.177 4.302 4.480 -0.001 0.000 0.262 76 M C 1.594 177.844 176.300 -0.083 0.000 1.065 76 M CA 1.153 56.259 55.300 -0.324 0.000 1.114 76 M CB 0.076 32.233 32.600 -0.738 0.000 1.361 76 M HN -0.036 nan 8.290 nan 0.000 0.408 77 L N -0.491 120.712 121.223 -0.034 0.000 2.093 77 L HA -0.198 4.142 4.340 -0.001 0.000 0.208 77 L C 2.193 179.074 176.870 0.020 0.000 1.085 77 L CA 1.725 56.550 54.840 -0.024 0.000 0.755 77 L CB -1.168 40.860 42.059 -0.051 0.000 0.904 77 L HN 0.577 nan 8.230 nan 0.000 0.435 78 W N 0.544 121.748 121.300 -0.161 0.000 2.388 78 W HA -0.184 4.475 4.660 -0.001 0.000 0.294 78 W C 2.254 178.765 176.519 -0.014 0.000 1.212 78 W CA 1.666 58.944 57.345 -0.112 0.000 1.271 78 W CB 0.235 29.625 29.460 -0.117 0.000 1.126 78 W HN 0.375 nan 8.180 nan 0.000 0.535 79 E N 0.359 120.608 120.200 0.082 0.000 2.033 79 E HA -0.198 4.152 4.350 -0.001 0.000 0.189 79 E C 2.431 179.023 176.600 -0.012 0.000 0.979 79 E CA 0.876 57.299 56.400 0.038 0.000 0.802 79 E CB -0.587 29.237 29.700 0.206 0.000 0.763 79 E HN 0.181 nan 8.360 nan 0.000 0.449 80 L N 0.558 121.803 121.223 0.037 0.000 2.095 80 L HA 0.040 4.380 4.340 -0.001 0.000 0.204 80 L C 0.399 177.260 176.870 -0.015 0.000 1.080 80 L CA 0.890 55.763 54.840 0.055 0.000 0.759 80 L CB -0.065 42.067 42.059 0.121 0.000 0.914 80 L HN 0.224 nan 8.230 nan 0.000 0.439 81 R N -0.153 120.309 120.500 -0.064 0.000 3.152 81 R HA -0.112 4.228 4.340 -0.001 0.000 0.252 81 R C -2.321 173.952 176.300 -0.045 0.000 0.930 81 R CA -0.073 55.975 56.100 -0.088 0.000 0.642 81 R CB -1.783 28.432 30.300 -0.141 0.000 1.205 81 R HN 0.322 nan 8.270 nan 0.000 0.452 82 P HA 0.051 nan 4.420 nan 0.000 0.275 82 P C 0.192 177.466 177.300 -0.044 0.000 1.227 82 P CA -0.229 62.858 63.100 -0.023 0.000 0.781 82 P CB 0.743 32.419 31.700 -0.040 0.000 0.906 83 R N 0.753 121.233 120.500 -0.033 0.000 2.240 83 R HA 0.135 4.474 4.340 -0.001 0.000 0.203 83 R C 0.204 176.467 176.300 -0.062 0.000 1.011 83 R CA 0.778 56.852 56.100 -0.043 0.000 1.007 83 R CB -0.141 30.140 30.300 -0.031 0.000 0.911 83 R HN 0.497 nan 8.270 nan 0.000 0.468 84 T N 0.995 115.504 114.554 -0.076 0.000 2.991 84 T HA 0.531 4.880 4.350 -0.001 0.000 0.303 84 T C -0.419 174.213 174.700 -0.114 0.000 1.015 84 T CA -0.453 61.596 62.100 -0.086 0.000 1.007 84 T CB 2.142 70.955 68.868 -0.091 0.000 1.034 84 T HN -0.103 nan 8.240 nan 0.000 0.446 85 I N 2.725 123.192 120.570 -0.172 0.000 2.436 85 I HA 0.557 4.727 4.170 -0.001 0.000 0.289 85 I C -0.636 175.331 176.117 -0.251 0.000 1.010 85 I CA -1.080 60.044 61.300 -0.294 0.000 1.098 85 I CB 1.981 39.643 38.000 -0.563 0.000 1.266 85 I HN 0.287 nan 8.210 nan 0.000 0.434 86 V N 5.389 125.142 119.914 -0.268 0.000 2.459 86 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 86 V C -0.184 175.652 176.094 -0.428 0.000 1.029 86 V CA -0.660 61.460 62.300 -0.299 0.000 0.874 86 V CB 1.873 33.489 31.823 -0.345 0.000 0.985 86 V HN 0.580 nan 8.190 nan 0.000 0.438 87 E N 4.013 124.036 120.200 -0.295 0.000 2.102 87 E HA 0.376 4.726 4.350 -0.001 0.000 0.263 87 E C -0.910 175.560 176.600 -0.217 0.000 0.894 87 E CA -0.445 55.812 56.400 -0.237 0.000 0.746 87 E CB 2.053 31.707 29.700 -0.077 0.000 1.129 87 E HN 0.561 nan 8.360 nan 0.000 0.416 88 L N 2.693 123.741 121.223 -0.291 0.000 2.385 88 L HA 0.308 4.647 4.340 -0.001 0.000 0.281 88 L C 0.400 177.230 176.870 -0.065 0.000 1.106 88 L CA 0.362 55.133 54.840 -0.114 0.000 0.856 88 L CB 0.252 42.289 42.059 -0.037 0.000 1.186 88 L HN 0.726 nan 8.230 nan 0.000 0.453 89 G N 3.143 111.937 108.800 -0.011 0.000 3.421 89 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.686 89 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.686 89 G C -0.253 174.672 174.900 0.041 0.000 1.056 89 G CA -0.464 44.645 45.100 0.015 0.000 0.891 89 G HN 0.413 nan 8.290 nan 0.000 0.514 90 V N 3.604 123.565 119.914 0.079 0.000 2.908 90 V HA 0.230 4.350 4.120 -0.001 0.000 0.240 90 V C 1.607 177.804 176.094 0.172 0.000 1.117 90 V CA 2.036 64.391 62.300 0.091 0.000 1.133 90 V CB -0.965 30.892 31.823 0.056 0.000 0.857 90 V HN 1.640 nan 8.190 nan 0.000 0.478 91 Y N 2.516 122.837 120.300 0.035 0.000 2.798 91 Y HA -0.505 4.045 4.550 -0.001 0.000 0.472 91 Y C 1.834 177.763 175.900 0.047 0.000 1.128 91 Y CA 2.456 60.586 58.100 0.050 0.000 2.775 91 Y CB -1.472 37.024 38.460 0.060 0.000 1.152 91 Y HN 0.499 nan 8.280 nan 0.000 0.616 92 N N 1.768 120.321 118.700 -0.244 0.000 2.299 92 N HA 0.198 4.938 4.740 -0.001 0.000 0.187 92 N C 1.516 176.982 175.510 -0.073 0.000 1.099 92 N CA 1.421 54.295 53.050 -0.292 0.000 0.867 92 N CB 0.586 38.879 38.487 -0.324 0.000 0.974 92 N HN 1.488 nan 8.380 nan 0.000 0.477 93 G N -0.377 108.428 108.800 0.009 0.000 2.159 93 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.256 93 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.256 93 G C 1.007 175.941 174.900 0.057 0.000 0.977 93 G CA 0.501 45.622 45.100 0.034 0.000 0.652 93 G HN 0.644 nan 8.290 nan 0.000 0.531 94 G N 0.464 109.300 108.800 0.060 0.000 2.440 94 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.218 94 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.218 94 G C 1.916 176.846 174.900 0.050 0.000 1.154 94 G CA 2.067 47.214 45.100 0.078 0.000 0.767 94 G HN 0.803 nan 8.290 nan 0.000 0.552 95 S N 0.236 115.938 115.700 0.002 0.000 2.382 95 S HA -0.063 4.407 4.470 -0.001 0.000 0.228 95 S C 2.272 176.921 174.600 0.081 0.000 1.027 95 S CA 0.719 58.880 58.200 -0.065 0.000 0.991 95 S CB -0.180 62.994 63.200 -0.043 0.000 0.823 95 S HN 0.149 nan 8.310 nan 0.000 0.469 96 L N 1.533 122.834 121.223 0.130 0.000 2.017 96 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 96 L C 2.628 179.576 176.870 0.131 0.000 1.073 96 L CA 1.783 56.717 54.840 0.157 0.000 0.745 96 L CB -1.680 40.434 42.059 0.092 0.000 0.894 96 L HN 0.305 nan 8.230 nan 0.000 0.432 97 A N -1.914 120.977 122.820 0.119 0.000 1.930 97 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 97 A C 2.191 179.840 177.584 0.109 0.000 1.175 97 A CA 1.254 53.380 52.037 0.149 0.000 0.627 97 A CB -1.088 18.048 19.000 0.226 0.000 0.815 97 A HN 0.571 nan 8.150 nan 0.000 0.443 98 W N -0.305 120.828 121.300 -0.278 0.000 2.355 98 W HA -0.146 4.514 4.660 -0.001 0.000 0.309 98 W C 1.788 178.011 176.519 -0.494 0.000 1.206 98 W CA 1.807 58.669 57.345 -0.805 0.000 1.284 98 W CB -0.497 28.309 29.460 -1.089 0.000 1.145 98 W HN 0.296 nan 8.180 nan 0.000 0.502 99 F N 0.401 120.182 119.950 -0.281 0.000 2.134 99 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 99 F C 2.861 178.448 175.800 -0.356 0.000 1.097 99 F CA 1.563 59.312 58.000 -0.418 0.000 1.264 99 F CB -0.539 38.340 39.000 -0.201 0.000 1.001 99 F HN -0.230 nan 8.300 nan 0.000 0.479 100 R N 0.978 121.475 120.500 -0.004 0.000 2.075 100 R HA -0.155 4.184 4.340 -0.001 0.000 0.232 100 R C 1.538 177.804 176.300 -0.057 0.000 1.126 100 R CA 2.006 58.093 56.100 -0.022 0.000 0.963 100 R CB -0.792 29.522 30.300 0.023 0.000 0.858 100 R HN 0.197 nan 8.270 nan 0.000 0.435 101 D N 0.746 121.108 120.400 -0.063 0.000 2.117 101 D HA -0.157 4.483 4.640 -0.001 0.000 0.197 101 D C 1.877 178.107 176.300 -0.116 0.000 0.987 101 D CA 0.747 54.745 54.000 -0.002 0.000 0.829 101 D CB -0.243 40.697 40.800 0.233 0.000 0.961 101 D HN 0.124 nan 8.370 nan 0.000 0.460 102 L N 0.849 121.843 121.223 -0.381 0.000 2.027 102 L HA -0.129 4.211 4.340 -0.001 0.000 0.206 102 L C 2.423 179.160 176.870 -0.222 0.000 1.074 102 L CA 1.864 56.444 54.840 -0.434 0.000 0.745 102 L CB -1.122 40.369 42.059 -0.948 0.000 0.898 102 L HN 0.140 nan 8.230 nan 0.000 0.433 103 T N -3.315 111.127 114.554 -0.186 0.000 2.821 103 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 103 T C 1.987 176.661 174.700 -0.044 0.000 1.046 103 T CA 1.333 63.376 62.100 -0.095 0.000 1.139 103 T CB -0.402 68.415 68.868 -0.085 0.000 0.871 103 T HN 0.285 nan 8.240 nan 0.000 0.454 104 K N 1.325 121.702 120.400 -0.039 0.000 2.026 104 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 104 K C 2.298 178.905 176.600 0.013 0.000 1.048 104 K CA 1.718 58.001 56.287 -0.007 0.000 0.929 104 K CB -0.381 32.120 32.500 0.002 0.000 0.713 104 K HN 0.651 nan 8.250 nan 0.000 0.439 105 I N -2.066 118.513 120.570 0.016 0.000 2.928 105 I HA -0.052 4.118 4.170 -0.001 0.000 0.266 105 I C 1.826 177.986 176.117 0.072 0.000 1.234 105 I CA 0.852 62.177 61.300 0.041 0.000 1.483 105 I CB -0.113 37.915 38.000 0.047 0.000 1.097 105 I HN -0.001 nan 8.210 nan 0.000 0.455 106 M N 1.413 121.063 119.600 0.084 0.000 2.562 106 M HA 0.231 4.710 4.480 -0.001 0.000 0.257 106 M C 1.419 177.806 176.300 0.146 0.000 1.099 106 M CA 0.989 56.410 55.300 0.202 0.000 1.099 106 M CB -0.151 32.581 32.600 0.218 0.000 1.427 106 M HN 0.591 nan 8.290 nan 0.000 0.489 107 G N 2.237 111.077 108.800 0.068 0.000 2.204 107 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.244 107 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.244 107 G C -0.210 174.691 174.900 0.002 0.000 1.062 107 G CA -0.320 44.802 45.100 0.036 0.000 0.798 107 G HN 0.461 nan 8.290 nan 0.000 0.496 108 I N 0.230 120.795 120.570 -0.008 0.000 2.404 108 I HA 0.279 4.449 4.170 -0.001 0.000 0.293 108 I C -0.133 175.968 176.117 -0.027 0.000 0.992 108 I CA -0.860 60.422 61.300 -0.031 0.000 1.149 108 I CB 1.690 39.663 38.000 -0.045 0.000 1.315 108 I HN 0.033 nan 8.210 nan 0.000 0.446 109 D N 6.051 126.435 120.400 -0.027 0.000 2.508 109 D HA 0.098 4.738 4.640 -0.001 0.000 0.224 109 D C -1.042 175.241 176.300 -0.028 0.000 1.171 109 D CA 0.100 54.087 54.000 -0.021 0.000 1.006 109 D CB 0.191 40.982 40.800 -0.016 0.000 1.073 109 D HN 0.390 nan 8.370 nan 0.000 0.513 110 C N 4.431 123.711 119.300 -0.033 0.000 2.345 110 C HA 0.425 4.885 4.460 -0.001 0.000 0.323 110 C C -0.578 174.389 174.990 -0.038 0.000 1.276 110 C CA -0.738 58.253 59.018 -0.046 0.000 1.543 110 C CB 0.839 28.539 27.740 -0.067 0.000 2.211 110 C HN 0.443 nan 8.230 nan 0.000 0.493 111 Q N 3.796 123.575 119.800 -0.035 0.000 2.256 111 Q HA 0.478 4.818 4.340 -0.001 0.000 0.254 111 Q C -0.511 175.466 176.000 -0.039 0.000 0.916 111 Q CA -0.160 55.629 55.803 -0.022 0.000 0.932 111 Q CB 1.742 30.478 28.738 -0.003 0.000 1.207 111 Q HN 0.634 nan 8.270 nan 0.000 0.426 112 V N 4.310 124.207 119.914 -0.028 0.000 2.435 112 V HA 0.523 4.643 4.120 -0.001 0.000 0.290 112 V C 0.073 176.164 176.094 -0.005 0.000 1.030 112 V CA -0.586 61.689 62.300 -0.042 0.000 0.881 112 V CB 1.514 33.328 31.823 -0.015 0.000 0.983 112 V HN 0.609 nan 8.190 nan 0.000 0.445 113 I N 3.330 123.895 120.570 -0.008 0.000 2.466 113 I HA 0.674 4.844 4.170 -0.001 0.000 0.289 113 I C 0.444 176.579 176.117 0.029 0.000 1.026 113 I CA -0.316 61.018 61.300 0.057 0.000 1.078 113 I CB 2.155 40.228 38.000 0.122 0.000 1.249 113 I HN 0.730 nan 8.210 nan 0.000 0.429 114 G N 7.023 115.857 108.800 0.056 0.000 2.470 114 G HA2 0.790 4.749 3.960 -0.001 0.000 0.320 114 G HA3 0.790 4.749 3.960 -0.001 0.000 0.320 114 G C -0.946 173.994 174.900 0.066 0.000 1.245 114 G CA -0.377 44.744 45.100 0.034 0.000 0.935 114 G HN 0.452 nan 8.290 nan 0.000 0.476 115 I N 1.901 122.498 120.570 0.044 0.000 2.465 115 I HA 0.497 4.667 4.170 -0.001 0.000 0.291 115 I C -1.169 174.966 176.117 0.030 0.000 1.014 115 I CA -0.680 60.653 61.300 0.054 0.000 1.093 115 I CB 2.503 40.533 38.000 0.050 0.000 1.267 115 I HN 0.317 nan 8.210 nan 0.000 0.431 116 D N 3.928 124.342 120.400 0.023 0.000 2.663 116 D HA 0.140 4.780 4.640 -0.001 0.000 0.233 116 D C 0.129 176.436 176.300 0.012 0.000 1.240 116 D CA -0.567 53.447 54.000 0.024 0.000 0.774 116 D CB 2.545 43.370 40.800 0.041 0.000 1.443 116 D HN 0.484 nan 8.370 nan 0.000 0.441 117 R N 0.788 121.298 120.500 0.016 0.000 2.120 117 R HA -0.126 4.214 4.340 -0.001 0.000 0.234 117 R C -0.270 176.040 176.300 0.017 0.000 1.123 117 R CA 1.130 57.237 56.100 0.011 0.000 0.975 117 R CB 0.200 30.512 30.300 0.020 0.000 0.866 117 R HN 0.283 nan 8.270 nan 0.000 0.446 118 D N -0.188 120.230 120.400 0.030 0.000 2.462 118 D HA 0.145 4.785 4.640 -0.001 0.000 0.245 118 D C 0.012 176.331 176.300 0.032 0.000 1.122 118 D CA -0.290 53.730 54.000 0.033 0.000 0.864 118 D CB 1.217 42.046 40.800 0.049 0.000 1.098 118 D HN 0.087 nan 8.370 nan 0.000 0.541 119 L N 2.470 123.701 121.223 0.014 0.000 2.667 119 L HA 0.107 4.447 4.340 -0.001 0.000 0.232 119 L C 1.839 178.704 176.870 -0.009 0.000 1.138 119 L CA 0.024 54.865 54.840 0.002 0.000 0.921 119 L CB 0.118 42.170 42.059 -0.011 0.000 1.180 119 L HN 0.323 nan 8.230 nan 0.000 0.487 120 S N -0.807 114.892 115.700 -0.001 0.000 2.527 120 S HA -0.038 4.432 4.470 -0.001 0.000 0.222 120 S C 1.792 176.379 174.600 -0.021 0.000 0.985 120 S CA 0.077 58.273 58.200 -0.007 0.000 0.921 120 S CB -0.017 63.187 63.200 0.007 0.000 0.772 120 S HN 0.341 nan 8.310 nan 0.000 0.529 121 R N 0.251 120.728 120.500 -0.038 0.000 2.297 121 R HA 0.299 4.639 4.340 -0.001 0.000 0.197 121 R C 0.623 176.824 176.300 -0.165 0.000 0.943 121 R CA 0.026 56.056 56.100 -0.115 0.000 1.038 121 R CB -0.682 29.511 30.300 -0.179 0.000 0.957 121 R HN 0.470 nan 8.270 nan 0.000 0.484 122 C N 2.041 121.283 119.300 -0.097 0.000 2.648 122 C HA 0.048 4.508 4.460 -0.001 0.000 0.406 122 C C 1.118 176.066 174.990 -0.070 0.000 1.406 122 C CA -0.273 58.696 59.018 -0.082 0.000 1.610 122 C CB -0.035 27.680 27.740 -0.042 0.000 2.451 122 C HN 0.489 nan 8.230 nan 0.000 0.608 123 Q N 4.275 124.030 119.800 -0.074 0.000 2.319 123 Q HA 0.244 4.584 4.340 -0.001 0.000 0.202 123 Q C 0.424 176.409 176.000 -0.024 0.000 0.896 123 Q CA 0.301 56.073 55.803 -0.051 0.000 0.942 123 Q CB 0.043 28.745 28.738 -0.059 0.000 1.083 123 Q HN 0.822 nan 8.270 nan 0.000 0.510 124 I N 4.005 124.566 120.570 -0.014 0.000 2.668 124 I HA -0.019 4.151 4.170 -0.001 0.000 0.285 124 I C -1.851 174.262 176.117 -0.005 0.000 1.168 124 I CA -1.336 59.966 61.300 0.003 0.000 1.424 124 I CB 0.060 38.068 38.000 0.014 0.000 1.377 124 I HN -0.117 nan 8.210 nan 0.000 0.560 125 P HA 0.094 nan 4.420 nan 0.000 0.272 125 P C 0.322 177.618 177.300 -0.007 0.000 1.223 125 P CA -0.373 62.723 63.100 -0.007 0.000 0.784 125 P CB 0.870 32.566 31.700 -0.007 0.000 0.923 126 A N 1.734 124.548 122.820 -0.010 0.000 2.070 126 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 126 A C 1.895 179.474 177.584 -0.009 0.000 1.159 126 A CA 1.894 53.924 52.037 -0.012 0.000 0.656 126 A CB -1.425 17.566 19.000 -0.014 0.000 0.800 126 A HN 0.611 nan 8.150 nan 0.000 0.453 127 S N -1.453 114.243 115.700 -0.006 0.000 2.603 127 S HA 0.015 4.485 4.470 -0.001 0.000 0.220 127 S C 0.656 175.256 174.600 -0.000 0.000 0.967 127 S CA 0.932 59.129 58.200 -0.004 0.000 0.920 127 S CB -0.062 63.135 63.200 -0.005 0.000 0.773 127 S HN 0.461 nan 8.310 nan 0.000 0.529 128 D N -0.052 120.350 120.400 0.003 0.000 2.720 128 D HA 0.306 4.945 4.640 -0.001 0.000 0.285 128 D C 0.544 176.855 176.300 0.017 0.000 1.359 128 D CA -0.116 53.891 54.000 0.013 0.000 0.818 128 D CB 0.078 40.889 40.800 0.018 0.000 1.108 128 D HN 0.145 nan 8.370 nan 0.000 0.474 129 M N 0.164 119.769 119.600 0.007 0.000 2.404 129 M HA 0.187 4.667 4.480 -0.001 0.000 0.271 129 M C 0.382 176.683 176.300 0.002 0.000 1.128 129 M CA -0.050 55.252 55.300 0.003 0.000 0.982 129 M CB -0.116 32.478 32.600 -0.009 0.000 1.445 129 M HN 0.152 nan 8.290 nan 0.000 0.495 130 E N 2.373 122.576 120.200 0.005 0.000 2.558 130 E HA -0.101 4.248 4.350 -0.001 0.000 0.255 130 E C 0.050 176.653 176.600 0.005 0.000 0.968 130 E CA 0.323 56.725 56.400 0.004 0.000 0.939 130 E CB 0.280 29.983 29.700 0.006 0.000 0.921 130 E HN 0.318 nan 8.360 nan 0.000 0.477 131 N N 2.550 121.250 118.700 0.001 0.000 2.741 131 N HA -0.219 4.520 4.740 -0.001 0.000 0.250 131 N C -0.972 174.539 175.510 0.001 0.000 1.115 131 N CA 1.122 54.173 53.050 0.000 0.000 0.724 131 N CB -1.317 37.169 38.487 -0.002 0.000 1.090 131 N HN 0.458 nan 8.380 nan 0.000 0.558 132 I N 0.579 121.149 120.570 -0.000 0.000 2.439 132 I HA 0.220 4.390 4.170 -0.001 0.000 0.285 132 I C -0.131 175.974 176.117 -0.021 0.000 1.021 132 I CA -0.350 60.950 61.300 -0.000 0.000 1.091 132 I CB 2.052 40.058 38.000 0.010 0.000 1.242 132 I HN -0.203 nan 8.210 nan 0.000 0.439 133 T N 6.626 121.165 114.554 -0.024 0.000 2.797 133 T HA 0.559 4.908 4.350 -0.001 0.000 0.279 133 T C -0.495 174.143 174.700 -0.102 0.000 0.991 133 T CA -0.521 61.527 62.100 -0.087 0.000 0.979 133 T CB 1.648 70.476 68.868 -0.066 0.000 0.943 133 T HN 0.070 nan 8.240 nan 0.000 0.444 134 L N 3.295 124.406 121.223 -0.186 0.000 2.317 134 L HA 0.507 4.847 4.340 -0.001 0.000 0.281 134 L C -0.375 176.317 176.870 -0.296 0.000 1.024 134 L CA -0.493 54.261 54.840 -0.143 0.000 0.810 134 L CB 0.976 42.978 42.059 -0.095 0.000 1.240 134 L HN 0.711 nan 8.230 nan 0.000 0.427 135 H N 1.934 120.964 119.070 -0.067 0.000 2.589 135 H HA 0.386 4.941 4.556 -0.001 0.000 0.351 135 H C -0.602 174.673 175.328 -0.089 0.000 1.074 135 H CA -0.716 55.264 56.048 -0.113 0.000 1.203 135 H CB 1.799 31.461 29.762 -0.167 0.000 1.558 135 H HN 0.364 nan 8.280 nan 0.000 0.522 136 Q N 2.101 121.918 119.800 0.029 0.000 2.286 136 Q HA 0.365 4.705 4.340 -0.001 0.000 0.267 136 Q C 0.080 176.063 176.000 -0.029 0.000 1.028 136 Q CA 0.044 55.844 55.803 -0.005 0.000 0.901 136 Q CB 1.189 29.916 28.738 -0.018 0.000 1.183 136 Q HN 0.956 nan 8.270 nan 0.000 0.392 137 G N 1.797 110.564 108.800 -0.056 0.000 2.645 137 G HA2 0.456 4.416 3.960 -0.001 0.000 0.292 137 G HA3 0.456 4.416 3.960 -0.001 0.000 0.292 137 G C -1.792 173.045 174.900 -0.104 0.000 1.415 137 G CA -0.508 44.516 45.100 -0.127 0.000 0.785 137 G HN 0.475 nan 8.290 nan 0.000 0.483 138 D N -1.794 118.521 120.400 -0.142 0.000 2.947 138 D HA 0.372 5.012 4.640 -0.001 0.000 0.224 138 D C 0.901 177.186 176.300 -0.024 0.000 1.230 138 D CA -0.406 53.562 54.000 -0.054 0.000 0.871 138 D CB 1.581 42.366 40.800 -0.024 0.000 1.671 138 D HN 0.316 nan 8.370 nan 0.000 0.507 139 C N 1.227 120.579 119.300 0.086 0.000 2.432 139 C HA -0.046 4.413 4.460 -0.001 0.000 0.280 139 C C 2.332 177.443 174.990 0.202 0.000 1.353 139 C CA 1.253 60.404 59.018 0.221 0.000 1.766 139 C CB -1.143 26.731 27.740 0.223 0.000 1.924 139 C HN 0.722 nan 8.230 nan 0.000 0.509 140 S N -0.768 115.005 115.700 0.122 0.000 2.558 140 S HA 0.009 4.479 4.470 -0.001 0.000 0.217 140 S C 0.030 174.676 174.600 0.078 0.000 0.975 140 S CA 0.350 58.612 58.200 0.103 0.000 0.912 140 S CB -0.185 63.064 63.200 0.082 0.000 0.776 140 S HN 0.583 nan 8.310 nan 0.000 0.526 141 D N 0.729 121.163 120.400 0.056 0.000 2.193 141 D HA 0.433 5.073 4.640 -0.001 0.000 0.244 141 D C 0.544 176.863 176.300 0.033 0.000 1.064 141 D CA -0.521 53.492 54.000 0.022 0.000 0.845 141 D CB 1.462 42.249 40.800 -0.021 0.000 1.148 141 D HN 0.121 nan 8.370 nan 0.000 0.464 142 L N 2.037 123.270 121.223 0.017 0.000 2.556 142 L HA 0.023 4.363 4.340 -0.001 0.000 0.226 142 L C 2.232 179.009 176.870 -0.155 0.000 1.089 142 L CA 0.426 55.248 54.840 -0.030 0.000 0.864 142 L CB 0.044 42.055 42.059 -0.079 0.000 1.067 142 L HN 0.483 nan 8.230 nan 0.000 0.477 143 T N -4.701 109.801 114.554 -0.086 0.000 2.962 143 T HA -0.139 4.211 4.350 -0.001 0.000 0.270 143 T C 1.787 176.422 174.700 -0.108 0.000 1.088 143 T CA 1.313 63.373 62.100 -0.068 0.000 1.127 143 T CB -0.485 68.371 68.868 -0.021 0.000 0.883 143 T HN 0.087 nan 8.240 nan 0.000 0.493 144 T N 1.746 116.183 114.554 -0.196 0.000 2.685 144 T HA -0.095 4.254 4.350 -0.001 0.000 0.268 144 T C 1.046 175.509 174.700 -0.394 0.000 1.034 144 T CA 1.613 63.512 62.100 -0.335 0.000 1.149 144 T CB -0.596 67.921 68.868 -0.585 0.000 0.860 144 T HN 0.584 nan 8.240 nan 0.000 0.449 145 F N 0.634 120.374 119.950 -0.350 0.000 2.789 145 F HA 0.218 4.745 4.527 -0.000 0.000 0.300 145 F C 2.140 177.666 175.800 -0.456 0.000 1.132 145 F CA -0.029 57.634 58.000 -0.563 0.000 1.404 145 F CB -0.227 38.122 39.000 -1.086 0.000 1.114 145 F HN 0.069 nan 8.300 nan 0.000 0.584 146 E N 0.816 120.982 120.200 -0.056 0.000 2.147 146 E HA -0.278 4.071 4.350 -0.001 0.000 0.199 146 E C 2.230 178.898 176.600 0.113 0.000 1.005 146 E CA 1.949 58.439 56.400 0.150 0.000 0.810 146 E CB -0.471 29.300 29.700 0.117 0.000 0.736 146 E HN 0.588 nan 8.360 nan 0.000 0.460 147 H N -0.614 118.493 119.070 0.062 0.000 2.489 147 H HA -0.107 4.449 4.556 -0.000 0.000 0.295 147 H C 1.533 176.916 175.328 0.092 0.000 1.082 147 H CA 1.022 57.090 56.048 0.033 0.000 1.295 147 H CB -0.249 29.455 29.762 -0.097 0.000 1.380 147 H HN 0.190 nan 8.280 nan 0.000 0.548 148 L N 1.062 122.147 121.223 -0.231 0.000 2.362 148 L HA -0.030 4.310 4.340 -0.001 0.000 0.219 148 L C 2.632 179.578 176.870 0.127 0.000 1.134 148 L CA 0.819 55.670 54.840 0.018 0.000 0.807 148 L CB -1.019 41.137 42.059 0.162 0.000 0.927 148 L HN 0.227 nan 8.230 nan 0.000 0.447 149 R N 0.484 121.079 120.500 0.159 0.000 2.120 149 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 149 R C 1.668 178.029 176.300 0.102 0.000 1.123 149 R CA 0.761 56.939 56.100 0.128 0.000 0.975 149 R CB 0.029 30.400 30.300 0.118 0.000 0.866 149 R HN 0.408 nan 8.270 nan 0.000 0.446 150 E N -0.130 120.128 120.200 0.098 0.000 2.401 150 E HA -0.105 4.244 4.350 -0.001 0.000 0.199 150 E C 0.538 177.171 176.600 0.056 0.000 1.023 150 E CA 0.542 56.992 56.400 0.083 0.000 0.859 150 E CB -0.009 29.750 29.700 0.098 0.000 0.780 150 E HN 0.183 nan 8.360 nan 0.000 0.523 151 M N 0.092 119.708 119.600 0.027 0.000 2.409 151 M HA 0.413 4.892 4.480 -0.001 0.000 0.329 151 M C 0.310 176.512 176.300 -0.163 0.000 1.180 151 M CA -0.914 54.362 55.300 -0.040 0.000 1.053 151 M CB 1.195 33.774 32.600 -0.035 0.000 1.586 151 M HN -0.211 nan 8.290 nan 0.000 0.461 152 A N 1.710 124.442 122.820 -0.146 0.000 2.332 152 A HA 0.504 4.823 4.320 -0.001 0.000 0.258 152 A C -0.650 176.734 177.584 -0.333 0.000 1.087 152 A CA -0.137 51.816 52.037 -0.140 0.000 0.802 152 A CB 0.086 19.063 19.000 -0.038 0.000 1.042 152 A HN 0.875 nan 8.150 nan 0.000 0.489 153 H N -0.148 118.935 119.070 0.021 0.000 2.710 153 H HA 0.543 5.098 4.556 -0.000 0.000 0.361 153 H C -2.376 172.959 175.328 0.013 0.000 1.175 153 H CA -1.494 54.567 56.048 0.022 0.000 1.206 153 H CB 0.662 30.435 29.762 0.019 0.000 1.750 153 H HN 0.447 nan 8.280 nan 0.000 0.553 154 P HA 0.135 nan 4.420 nan 0.000 0.272 154 P C -1.084 176.286 177.300 0.117 0.000 1.240 154 P CA -0.366 62.839 63.100 0.176 0.000 0.791 154 P CB 0.747 32.523 31.700 0.126 0.000 0.978 155 L N 1.169 122.496 121.223 0.173 0.000 2.431 155 L HA 0.576 4.916 4.340 -0.001 0.000 0.266 155 L C -1.339 175.634 176.870 0.171 0.000 0.978 155 L CA -0.607 54.303 54.840 0.117 0.000 0.822 155 L CB 1.349 43.486 42.059 0.130 0.000 1.310 155 L HN 0.204 nan 8.230 nan 0.000 0.409 156 I N 4.351 124.972 120.570 0.085 0.000 2.389 156 I HA 0.318 4.488 4.170 -0.001 0.000 0.288 156 I C -1.227 174.924 176.117 0.058 0.000 0.999 156 I CA -0.352 61.007 61.300 0.097 0.000 1.129 156 I CB 1.674 39.642 38.000 -0.053 0.000 1.288 156 I HN 0.468 nan 8.210 nan 0.000 0.444 157 F N 7.752 127.680 119.950 -0.037 0.000 2.411 157 F HA 0.609 5.135 4.527 -0.000 0.000 0.352 157 F C -0.493 175.103 175.800 -0.339 0.000 1.123 157 F CA -0.482 57.416 58.000 -0.170 0.000 1.044 157 F CB 0.940 39.856 39.000 -0.140 0.000 1.135 157 F HN 0.216 nan 8.300 nan 0.000 0.461 158 I N 5.118 125.427 120.570 -0.435 0.000 2.410 158 I HA 0.171 4.341 4.170 -0.001 0.000 0.286 158 I C -1.134 174.798 176.117 -0.308 0.000 1.009 158 I CA -0.798 60.347 61.300 -0.259 0.000 1.111 158 I CB 1.639 39.548 38.000 -0.152 0.000 1.262 158 I HN 0.451 nan 8.210 nan 0.000 0.443 159 D N 5.787 126.067 120.400 -0.199 0.000 2.365 159 D HA 0.145 4.784 4.640 -0.001 0.000 0.237 159 D C 0.258 176.441 176.300 -0.195 0.000 1.190 159 D CA 0.142 54.066 54.000 -0.127 0.000 0.867 159 D CB 0.595 41.414 40.800 0.032 0.000 1.050 159 D HN 0.323 nan 8.370 nan 0.000 0.491 160 N N 2.775 121.317 118.700 -0.263 0.000 2.234 160 N HA 0.179 4.919 4.740 -0.001 0.000 0.227 160 N C 0.067 175.289 175.510 -0.480 0.000 1.151 160 N CA 0.019 52.881 53.050 -0.314 0.000 0.865 160 N CB 1.358 39.800 38.487 -0.075 0.000 1.066 160 N HN 0.462 nan 8.380 nan 0.000 0.515 161 A N -0.621 121.844 122.820 -0.592 0.000 1.997 161 A HA 0.165 4.485 4.320 -0.001 0.000 0.198 161 A C 0.113 177.646 177.584 -0.085 0.000 1.449 161 A CA 0.395 52.296 52.037 -0.225 0.000 0.908 161 A CB -0.106 18.882 19.000 -0.020 0.000 0.984 161 A HN 0.444 nan 8.150 nan 0.000 0.487 162 H N -1.573 117.629 119.070 0.219 0.000 2.969 162 H HA -0.102 4.454 4.556 -0.001 0.000 0.269 162 H C 0.090 175.659 175.328 0.401 0.000 1.230 162 H CA 0.229 56.477 56.048 0.334 0.000 1.123 162 H CB -1.933 27.950 29.762 0.202 0.000 1.289 162 H HN 0.858 nan 8.280 nan 0.000 0.364 163 A N 0.789 123.821 122.820 0.355 0.000 2.343 163 A HA 0.577 4.897 4.320 -0.001 0.000 0.316 163 A C 0.820 178.556 177.584 0.254 0.000 1.104 163 A CA 0.000 52.212 52.037 0.291 0.000 0.768 163 A CB 0.929 20.059 19.000 0.217 0.000 1.213 163 A HN 0.430 nan 8.150 nan 0.000 0.456 164 N N 1.358 120.191 118.700 0.222 0.000 2.721 164 N HA -0.172 4.568 4.740 -0.001 0.000 0.249 164 N C 0.915 176.536 175.510 0.184 0.000 1.072 164 N CA 1.583 54.745 53.050 0.186 0.000 0.710 164 N CB -1.278 37.310 38.487 0.167 0.000 0.993 164 N HN 0.698 nan 8.380 nan 0.000 0.547 165 T N -1.180 113.489 114.554 0.192 0.000 2.746 165 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 165 T C 1.403 176.074 174.700 -0.049 0.000 1.039 165 T CA 1.714 63.893 62.100 0.133 0.000 1.142 165 T CB -0.361 68.633 68.868 0.210 0.000 0.866 165 T HN 0.402 nan 8.240 nan 0.000 0.444 166 F N 1.764 121.745 119.950 0.053 0.000 2.234 166 F HA 0.005 4.532 4.527 -0.001 0.000 0.299 166 F C 2.486 178.313 175.800 0.045 0.000 1.087 166 F CA 0.495 58.494 58.000 -0.002 0.000 1.340 166 F CB -0.377 38.599 39.000 -0.041 0.000 1.031 166 F HN 0.104 nan 8.300 nan 0.000 0.500 167 N N 0.455 119.268 118.700 0.189 0.000 2.270 167 N HA -0.083 4.657 4.740 -0.001 0.000 0.181 167 N C 1.961 177.537 175.510 0.110 0.000 1.016 167 N CA 1.111 54.243 53.050 0.137 0.000 0.870 167 N CB -0.236 38.317 38.487 0.110 0.000 0.979 167 N HN 0.292 nan 8.380 nan 0.000 0.431 168 I N 0.613 121.216 120.570 0.055 0.000 2.353 168 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 168 I C 2.399 178.456 176.117 -0.099 0.000 1.119 168 I CA 0.657 61.928 61.300 -0.048 0.000 1.417 168 I CB -0.088 37.862 38.000 -0.082 0.000 1.078 168 I HN 0.062 nan 8.210 nan 0.000 0.421 169 M N 0.565 120.007 119.600 -0.264 0.000 2.080 169 M HA -0.269 4.211 4.480 -0.001 0.000 0.260 169 M C 2.418 178.597 176.300 -0.202 0.000 1.068 169 M CA 1.858 56.736 55.300 -0.704 0.000 1.109 169 M CB -0.198 31.798 32.600 -1.006 0.000 1.342 169 M HN 0.059 nan 8.290 nan 0.000 0.405 170 K N -0.700 119.781 120.400 0.135 0.000 2.009 170 K HA -0.279 4.041 4.320 -0.001 0.000 0.210 170 K C 1.880 178.497 176.600 0.029 0.000 1.049 170 K CA 2.217 58.602 56.287 0.163 0.000 0.929 170 K CB -0.552 32.025 32.500 0.128 0.000 0.714 170 K HN 0.515 nan 8.250 nan 0.000 0.440 171 W N 1.088 122.339 121.300 -0.082 0.000 2.338 171 W HA -0.220 4.440 4.660 -0.000 0.000 0.304 171 W C 1.934 178.394 176.519 -0.098 0.000 1.212 171 W CA 2.520 59.842 57.345 -0.038 0.000 1.264 171 W CB -0.387 29.059 29.460 -0.024 0.000 1.142 171 W HN 0.238 nan 8.180 nan 0.000 0.512 172 A N -0.500 122.263 122.820 -0.095 0.000 1.969 172 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 172 A C 1.962 179.321 177.584 -0.374 0.000 1.169 172 A CA 1.885 53.722 52.037 -0.333 0.000 0.635 172 A CB -0.973 17.890 19.000 -0.229 0.000 0.810 172 A HN 0.204 nan 8.150 nan 0.000 0.445 173 V N 0.307 120.045 119.914 -0.293 0.000 2.379 173 V HA -0.160 3.960 4.120 -0.001 0.000 0.245 173 V C 1.972 177.871 176.094 -0.325 0.000 1.044 173 V CA 2.113 64.273 62.300 -0.233 0.000 1.036 173 V CB -0.589 31.166 31.823 -0.112 0.000 0.664 173 V HN 0.464 nan 8.190 nan 0.000 0.453 174 D N -0.830 119.288 120.400 -0.471 0.000 2.183 174 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 174 D C 1.591 177.416 176.300 -0.792 0.000 0.969 174 D CA 1.410 55.004 54.000 -0.675 0.000 0.842 174 D CB -0.069 40.175 40.800 -0.927 0.000 0.957 174 D HN 0.647 nan 8.370 nan 0.000 0.484 175 H N -2.035 116.684 119.070 -0.585 0.000 3.233 175 H HA 0.267 4.823 4.556 -0.001 0.000 0.263 175 H C 0.933 175.902 175.328 -0.598 0.000 1.168 175 H CA -0.152 55.513 56.048 -0.638 0.000 1.159 175 H CB 1.429 30.633 29.762 -0.929 0.000 1.593 175 H HN -0.066 nan 8.280 nan 0.000 0.580 176 L N -0.500 120.463 121.223 -0.434 0.000 2.598 176 L HA 0.351 4.690 4.340 -0.001 0.000 0.205 176 L C -0.681 176.185 176.870 -0.007 0.000 1.054 176 L CA 0.465 55.187 54.840 -0.197 0.000 0.934 176 L CB 0.377 42.290 42.059 -0.243 0.000 1.704 176 L HN -0.025 nan 8.230 nan 0.000 0.491 177 L N 1.628 122.800 121.223 -0.085 0.000 2.380 177 L HA 0.287 4.627 4.340 -0.001 0.000 0.273 177 L C -0.082 176.714 176.870 -0.124 0.000 1.138 177 L CA 0.060 54.885 54.840 -0.026 0.000 0.832 177 L CB 0.800 42.840 42.059 -0.030 0.000 1.124 177 L HN 0.215 nan 8.230 nan 0.000 0.454 178 E N 1.142 121.245 120.200 -0.161 0.000 2.264 178 E HA 0.203 4.553 4.350 -0.001 0.000 0.260 178 E C -0.790 175.740 176.600 -0.117 0.000 0.961 178 E CA -0.937 55.336 56.400 -0.210 0.000 0.834 178 E CB 1.561 31.030 29.700 -0.385 0.000 1.230 178 E HN 0.497 nan 8.360 nan 0.000 0.412 179 E N 0.067 120.202 120.200 -0.109 0.000 2.585 179 E HA -0.026 4.324 4.350 -0.001 0.000 0.252 179 E C 0.567 177.128 176.600 -0.065 0.000 0.981 179 E CA 1.167 57.517 56.400 -0.082 0.000 0.943 179 E CB -0.169 29.488 29.700 -0.071 0.000 0.923 179 E HN 0.712 nan 8.360 nan 0.000 0.486 180 G N 4.000 112.751 108.800 -0.081 0.000 2.254 180 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.225 180 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.225 180 G C -0.135 174.712 174.900 -0.088 0.000 1.003 180 G CA 0.048 45.102 45.100 -0.076 0.000 0.622 180 G HN 0.658 nan 8.290 nan 0.000 0.507 181 D N 0.180 120.568 120.400 -0.019 0.000 2.382 181 D HA 0.507 5.146 4.640 -0.001 0.000 0.240 181 D C 0.086 176.384 176.300 -0.003 0.000 1.146 181 D CA 0.401 54.456 54.000 0.092 0.000 0.897 181 D CB 0.326 41.217 40.800 0.152 0.000 1.197 181 D HN 0.278 nan 8.370 nan 0.000 0.432 182 Y N 0.033 120.420 120.300 0.146 0.000 2.420 182 Y HA 0.445 4.994 4.550 -0.000 0.000 0.334 182 Y C -0.427 175.618 175.900 0.243 0.000 1.094 182 Y CA -0.886 57.316 58.100 0.170 0.000 1.126 182 Y CB 1.357 39.899 38.460 0.136 0.000 1.217 182 Y HN 0.212 nan 8.280 nan 0.000 0.462 183 F N 4.279 124.372 119.950 0.237 0.000 2.499 183 F HA 0.633 5.160 4.527 -0.000 0.000 0.333 183 F C -1.310 174.622 175.800 0.221 0.000 1.138 183 F CA -0.788 57.337 58.000 0.210 0.000 0.945 183 F CB 0.563 39.589 39.000 0.044 0.000 1.181 183 F HN 0.279 nan 8.300 nan 0.000 0.435 184 I N 7.247 127.874 120.570 0.095 0.000 2.436 184 I HA 0.387 4.556 4.170 -0.001 0.000 0.289 184 I C -0.831 175.348 176.117 0.104 0.000 1.010 184 I CA -0.633 60.766 61.300 0.166 0.000 1.098 184 I CB 1.987 40.090 38.000 0.173 0.000 1.266 184 I HN 0.423 nan 8.210 nan 0.000 0.434 185 I N 6.282 126.975 120.570 0.204 0.000 2.328 185 I HA 0.212 4.382 4.170 -0.001 0.000 0.287 185 I C 0.101 176.326 176.117 0.179 0.000 1.012 185 I CA -0.299 61.131 61.300 0.217 0.000 1.195 185 I CB 0.769 38.946 38.000 0.295 0.000 1.350 185 I HN 0.513 nan 8.210 nan 0.000 0.464 186 E N 6.401 126.726 120.200 0.207 0.000 2.338 186 E HA 0.102 4.451 4.350 -0.001 0.000 0.272 186 E C -0.214 176.461 176.600 0.125 0.000 1.029 186 E CA -0.152 56.353 56.400 0.175 0.000 0.872 186 E CB 0.808 30.616 29.700 0.181 0.000 1.015 186 E HN 0.604 nan 8.360 nan 0.000 0.417 187 D N 0.906 121.317 120.400 0.018 0.000 2.884 187 D HA -0.266 4.373 4.640 -0.001 0.000 0.186 187 D C 1.159 177.388 176.300 -0.117 0.000 1.520 187 D CA 1.933 55.912 54.000 -0.036 0.000 1.997 187 D CB -0.727 40.041 40.800 -0.052 0.000 1.362 187 D HN 0.435 nan 8.370 nan 0.000 0.474 188 M N 0.781 120.133 119.600 -0.413 0.000 2.447 188 M HA 0.264 4.744 4.480 -0.001 0.000 0.264 188 M C 2.121 178.009 176.300 -0.687 0.000 1.095 188 M CA 0.870 55.722 55.300 -0.747 0.000 1.125 188 M CB 0.028 31.736 32.600 -1.486 0.000 1.389 188 M HN 0.225 nan 8.290 nan 0.000 0.459 189 I N 0.627 120.967 120.570 -0.383 0.000 2.163 189 I HA -0.231 3.939 4.170 -0.001 0.000 0.243 189 I C -0.754 175.193 176.117 -0.283 0.000 1.085 189 I CA 1.439 62.610 61.300 -0.214 0.000 1.347 189 I CB -1.403 36.652 38.000 0.093 0.000 1.044 189 I HN 0.207 nan 8.210 nan 0.000 0.408 190 P HA -0.180 nan 4.420 nan 0.000 0.218 190 P C 1.157 178.230 177.300 -0.378 0.000 1.148 190 P CA 1.623 64.558 63.100 -0.274 0.000 0.822 190 P CB -0.099 31.385 31.700 -0.359 0.000 0.784 191 Y N -2.426 117.699 120.300 -0.291 0.000 2.184 191 Y HA -0.147 4.403 4.550 -0.000 0.000 0.290 191 Y C 2.421 178.182 175.900 -0.231 0.000 1.129 191 Y CA 0.770 58.658 58.100 -0.353 0.000 1.144 191 Y CB -1.092 37.225 38.460 -0.238 0.000 0.995 191 Y HN -0.063 nan 8.280 nan 0.000 0.513 192 W N -0.772 120.502 121.300 -0.044 0.000 2.325 192 W HA -0.301 4.359 4.660 -0.001 0.000 0.299 192 W C 2.430 178.824 176.519 -0.209 0.000 1.215 192 W CA 1.271 58.563 57.345 -0.088 0.000 1.244 192 W CB -1.574 27.782 29.460 -0.174 0.000 1.140 192 W HN 0.212 nan 8.180 nan 0.000 0.523 193 Y N 1.323 121.425 120.300 -0.331 0.000 2.242 193 Y HA -0.200 4.349 4.550 -0.001 0.000 0.291 193 Y C 2.741 178.577 175.900 -0.106 0.000 1.137 193 Y CA 2.295 60.275 58.100 -0.199 0.000 1.181 193 Y CB -0.667 37.675 38.460 -0.197 0.000 0.989 193 Y HN -0.165 nan 8.280 nan 0.000 0.527 194 R N -0.497 119.817 120.500 -0.311 0.000 2.073 194 R HA -0.187 4.153 4.340 -0.001 0.000 0.234 194 R C 1.936 178.049 176.300 -0.312 0.000 1.134 194 R CA 2.386 58.221 56.100 -0.442 0.000 0.952 194 R CB -1.033 28.891 30.300 -0.627 0.000 0.850 194 R HN 0.544 nan 8.270 nan 0.000 0.433 195 Y N -2.017 118.294 120.300 0.020 0.000 2.490 195 Y HA 0.320 4.870 4.550 -0.001 0.000 0.285 195 Y C 0.656 176.573 175.900 0.028 0.000 1.117 195 Y CA 0.005 58.133 58.100 0.046 0.000 1.262 195 Y CB 0.506 39.037 38.460 0.118 0.000 1.043 195 Y HN 0.163 nan 8.280 nan 0.000 0.553 196 A N 0.126 123.036 122.820 0.150 0.000 3.453 196 A HA 0.301 4.620 4.320 -0.001 0.000 0.262 196 A C -2.131 175.509 177.584 0.093 0.000 1.026 196 A CA -0.909 51.191 52.037 0.105 0.000 0.938 196 A CB -0.011 19.066 19.000 0.127 0.000 1.246 196 A HN -0.059 nan 8.150 nan 0.000 0.546 197 P HA -0.226 nan 4.420 nan 0.000 0.216 197 P C 1.302 178.686 177.300 0.139 0.000 1.150 197 P CA 1.305 64.406 63.100 0.001 0.000 0.837 197 P CB 0.354 31.899 31.700 -0.258 0.000 0.786 198 Q N -0.497 119.327 119.800 0.038 0.000 1.994 198 Q HA -0.033 4.307 4.340 -0.001 0.000 0.198 198 Q C 2.555 178.512 176.000 -0.072 0.000 0.976 198 Q CA 1.050 56.856 55.803 0.004 0.000 0.828 198 Q CB -0.599 28.125 28.738 -0.023 0.000 0.894 198 Q HN 0.218 nan 8.270 nan 0.000 0.432 199 L N -0.171 120.951 121.223 -0.168 0.000 2.083 199 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 199 L C 2.356 178.850 176.870 -0.627 0.000 1.083 199 L CA 1.017 55.554 54.840 -0.504 0.000 0.752 199 L CB -0.338 41.381 42.059 -0.566 0.000 0.899 199 L HN 0.243 nan 8.230 nan 0.000 0.433 200 F N 0.090 119.855 119.950 -0.309 0.000 2.146 200 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 200 F C 2.613 178.440 175.800 0.045 0.000 1.096 200 F CA 1.571 59.523 58.000 -0.080 0.000 1.275 200 F CB -0.201 38.931 39.000 0.221 0.000 1.008 200 F HN -0.102 nan 8.300 nan 0.000 0.480 201 S N -0.208 115.508 115.700 0.027 0.000 2.402 201 S HA -0.197 4.272 4.470 -0.001 0.000 0.229 201 S C 2.011 176.555 174.600 -0.092 0.000 1.021 201 S CA 1.233 59.416 58.200 -0.028 0.000 0.974 201 S CB -0.407 62.873 63.200 0.134 0.000 0.800 201 S HN 0.563 nan 8.310 nan 0.000 0.484 202 E N 0.010 120.150 120.200 -0.100 0.000 2.072 202 E HA -0.109 4.241 4.350 -0.001 0.000 0.190 202 E C 1.545 178.155 176.600 0.016 0.000 0.982 202 E CA 0.853 57.225 56.400 -0.047 0.000 0.803 202 E CB -0.149 29.518 29.700 -0.055 0.000 0.755 202 E HN 0.693 nan 8.360 nan 0.000 0.453 203 Y N 0.428 120.548 120.300 -0.300 0.000 2.163 203 Y HA -0.178 4.372 4.550 -0.001 0.000 0.288 203 Y C 2.630 178.437 175.900 -0.156 0.000 1.136 203 Y CA 0.216 58.054 58.100 -0.437 0.000 1.147 203 Y CB 0.055 37.854 38.460 -1.102 0.000 0.987 203 Y HN 0.130 nan 8.280 nan 0.000 0.509 204 L N -0.384 120.796 121.223 -0.073 0.000 2.017 204 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 204 L C 2.486 179.457 176.870 0.168 0.000 1.073 204 L CA 1.825 56.704 54.840 0.066 0.000 0.745 204 L CB -0.990 40.888 42.059 -0.301 0.000 0.894 204 L HN 0.312 nan 8.230 nan 0.000 0.432 205 G N -1.237 107.587 108.800 0.040 0.000 2.471 205 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.219 205 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.219 205 G C 1.611 176.535 174.900 0.040 0.000 1.125 205 G CA 0.651 45.774 45.100 0.039 0.000 0.775 205 G HN 0.537 nan 8.290 nan 0.000 0.548 206 A N 0.353 123.189 122.820 0.028 0.000 2.070 206 A HA 0.176 4.495 4.320 -0.001 0.000 0.220 206 A C 1.673 179.105 177.584 -0.253 0.000 1.159 206 A CA 0.698 52.656 52.037 -0.131 0.000 0.656 206 A CB -0.413 18.445 19.000 -0.236 0.000 0.800 206 A HN 0.320 nan 8.150 nan 0.000 0.453 207 F N -0.746 119.174 119.950 -0.051 0.000 2.773 207 F HA 0.191 4.717 4.527 -0.001 0.000 0.304 207 F C 1.903 177.671 175.800 -0.054 0.000 1.129 207 F CA -0.295 57.669 58.000 -0.059 0.000 1.378 207 F CB -0.197 38.770 39.000 -0.055 0.000 1.095 207 F HN 0.119 nan 8.300 nan 0.000 0.565 208 R N 1.096 121.643 120.500 0.079 0.000 2.301 208 R HA -0.294 4.046 4.340 -0.001 0.000 0.250 208 R C 1.145 177.451 176.300 0.009 0.000 1.102 208 R CA 2.672 58.787 56.100 0.026 0.000 0.933 208 R CB -0.727 29.566 30.300 -0.013 0.000 0.955 208 R HN 0.286 nan 8.270 nan 0.000 0.439 209 D N -0.836 119.554 120.400 -0.016 0.000 2.348 209 D HA -0.029 4.611 4.640 -0.001 0.000 0.211 209 D C 1.704 177.988 176.300 -0.027 0.000 0.998 209 D CA 1.095 55.077 54.000 -0.030 0.000 0.873 209 D CB 0.431 41.199 40.800 -0.052 0.000 0.925 209 D HN 0.364 nan 8.370 nan 0.000 0.524 210 V N -2.301 117.609 119.914 -0.007 0.000 3.013 210 V HA 0.281 4.401 4.120 -0.001 0.000 0.238 210 V C 0.880 176.974 176.094 0.000 0.000 1.161 210 V CA 0.004 62.297 62.300 -0.011 0.000 1.170 210 V CB 0.236 32.053 31.823 -0.011 0.000 0.917 210 V HN -0.146 nan 8.190 nan 0.000 0.478 211 L N 1.789 123.036 121.223 0.040 0.000 2.322 211 L HA 0.833 5.173 4.340 -0.001 0.000 0.269 211 L C -0.195 176.687 176.870 0.020 0.000 1.012 211 L CA -0.068 54.781 54.840 0.015 0.000 0.815 211 L CB 2.048 44.107 42.059 0.000 0.000 1.295 211 L HN 0.490 nan 8.230 nan 0.000 0.438 212 S N 1.057 116.760 115.700 0.006 0.000 2.556 212 S HA 0.586 5.055 4.470 -0.001 0.000 0.271 212 S C -0.868 173.752 174.600 0.033 0.000 1.135 212 S CA -0.879 57.330 58.200 0.015 0.000 0.858 212 S CB 1.811 65.010 63.200 -0.002 0.000 1.114 212 S HN 0.629 nan 8.310 nan 0.000 0.468 213 M N 2.720 122.349 119.600 0.047 0.000 2.120 213 M HA 0.317 4.797 4.480 -0.001 0.000 0.354 213 M C -0.795 175.548 176.300 0.072 0.000 1.287 213 M CA -0.148 55.197 55.300 0.074 0.000 1.103 213 M CB 0.442 33.084 32.600 0.070 0.000 1.623 213 M HN 0.790 nan 8.290 nan 0.000 0.471 214 D N 5.688 126.161 120.400 0.121 0.000 2.374 214 D HA 0.078 4.718 4.640 -0.001 0.000 0.240 214 D C 0.735 177.083 176.300 0.080 0.000 1.229 214 D CA -0.050 54.026 54.000 0.127 0.000 0.895 214 D CB 0.671 41.653 40.800 0.303 0.000 1.046 214 D HN 0.662 nan 8.370 nan 0.000 0.498 215 M N 3.448 123.059 119.600 0.019 0.000 2.630 215 M HA -0.083 4.396 4.480 -0.001 0.000 0.254 215 M C 1.578 177.845 176.300 -0.056 0.000 1.092 215 M CA 0.251 55.548 55.300 -0.005 0.000 1.087 215 M CB -0.508 32.086 32.600 -0.010 0.000 1.453 215 M HN 0.377 nan 8.290 nan 0.000 0.509 216 L N -0.857 120.277 121.223 -0.148 0.000 2.156 216 L HA -0.122 4.218 4.340 -0.001 0.000 0.208 216 L C 1.386 178.056 176.870 -0.334 0.000 1.095 216 L CA 1.957 56.599 54.840 -0.330 0.000 0.770 216 L CB -0.402 41.293 42.059 -0.607 0.000 0.914 216 L HN 0.284 nan 8.230 nan 0.000 0.439 217 Y N -3.039 117.285 120.300 0.039 0.000 2.423 217 Y HA 0.357 4.906 4.550 -0.000 0.000 0.257 217 Y C 2.143 178.038 175.900 -0.009 0.000 1.087 217 Y CA 0.155 58.255 58.100 0.000 0.000 1.258 217 Y CB -0.237 38.208 38.460 -0.024 0.000 1.237 217 Y HN 0.064 nan 8.280 nan 0.000 0.517 218 A N 0.799 123.706 122.820 0.145 0.000 1.972 218 A HA -0.153 4.167 4.320 -0.001 0.000 0.219 218 A C 1.475 179.091 177.584 0.053 0.000 1.169 218 A CA 1.685 53.780 52.037 0.097 0.000 0.635 218 A CB -0.373 18.678 19.000 0.086 0.000 0.810 218 A HN 0.339 nan 8.150 nan 0.000 0.446 219 N N -0.442 118.282 118.700 0.040 0.000 2.251 219 N HA 0.278 5.017 4.740 -0.001 0.000 0.217 219 N C 0.844 176.364 175.510 0.016 0.000 1.124 219 N CA 0.769 53.830 53.050 0.018 0.000 0.843 219 N CB 0.498 38.990 38.487 0.008 0.000 1.024 219 N HN 0.446 nan 8.380 nan 0.000 0.501 220 A N -0.081 122.757 122.820 0.030 0.000 2.308 220 A HA 0.241 4.561 4.320 -0.001 0.000 0.217 220 A C 0.759 178.343 177.584 -0.001 0.000 1.216 220 A CA 0.022 52.076 52.037 0.028 0.000 0.864 220 A CB 0.274 19.320 19.000 0.078 0.000 0.902 220 A HN 0.148 nan 8.150 nan 0.000 0.499 221 S N -1.391 114.300 115.700 -0.015 0.000 2.543 221 S HA 0.328 4.797 4.470 -0.001 0.000 0.274 221 S C 0.609 175.192 174.600 -0.028 0.000 1.149 221 S CA 0.445 58.625 58.200 -0.034 0.000 0.866 221 S CB 0.863 64.025 63.200 -0.063 0.000 1.111 221 S HN 0.830 nan 8.310 nan 0.000 0.457 222 S N 2.500 118.184 115.700 -0.027 0.000 2.461 222 S HA -0.034 4.436 4.470 -0.001 0.000 0.228 222 S C 1.362 175.954 174.600 -0.013 0.000 1.005 222 S CA 0.845 59.033 58.200 -0.020 0.000 0.942 222 S CB -0.469 62.723 63.200 -0.013 0.000 0.776 222 S HN 0.756 nan 8.310 nan 0.000 0.514 223 Q N 0.426 120.218 119.800 -0.013 0.000 2.163 223 Q HA 0.272 4.611 4.340 -0.001 0.000 0.198 223 Q C 1.792 177.798 176.000 0.010 0.000 0.954 223 Q CA 0.966 56.772 55.803 0.005 0.000 0.851 223 Q CB -0.157 28.584 28.738 0.005 0.000 0.928 223 Q HN 0.531 nan 8.270 nan 0.000 0.459 224 L N 0.944 122.159 121.223 -0.013 0.000 2.591 224 L HA 0.083 4.423 4.340 -0.001 0.000 0.228 224 L C 0.264 177.140 176.870 0.010 0.000 1.133 224 L CA -0.406 54.428 54.840 -0.011 0.000 0.880 224 L CB -0.127 41.880 42.059 -0.086 0.000 1.033 224 L HN 0.141 nan 8.230 nan 0.000 0.450 225 D N 1.947 122.346 120.400 -0.001 0.000 2.662 225 D HA -0.128 4.512 4.640 -0.001 0.000 0.237 225 D C 0.763 177.070 176.300 0.012 0.000 1.154 225 D CA 0.608 54.606 54.000 -0.004 0.000 0.861 225 D CB 0.321 41.103 40.800 -0.029 0.000 1.146 225 D HN 0.110 nan 8.370 nan 0.000 0.518 226 R N 1.870 122.388 120.500 0.030 0.000 3.863 226 R HA -0.200 4.140 4.340 -0.001 0.000 0.313 226 R C 1.028 177.391 176.300 0.105 0.000 1.202 226 R CA 0.935 57.067 56.100 0.054 0.000 0.852 226 R CB -1.818 28.497 30.300 0.025 0.000 1.292 226 R HN 0.526 nan 8.270 nan 0.000 0.519 227 G N -0.641 108.224 108.800 0.110 0.000 3.274 227 G HA2 0.299 4.258 3.960 -0.001 0.000 0.250 227 G HA3 0.299 4.258 3.960 -0.001 0.000 0.250 227 G C 0.037 175.044 174.900 0.178 0.000 1.024 227 G CA -0.088 45.104 45.100 0.153 0.000 0.840 227 G HN 0.067 nan 8.290 nan 0.000 0.522 228 V N 2.785 122.801 119.914 0.170 0.000 2.368 228 V HA 0.467 4.587 4.120 -0.001 0.000 0.266 228 V C -0.053 176.199 176.094 0.262 0.000 1.045 228 V CA -0.211 62.228 62.300 0.232 0.000 0.899 228 V CB 0.637 32.599 31.823 0.230 0.000 1.006 228 V HN 0.154 nan 8.190 nan 0.000 0.470 229 L N 6.189 127.584 121.223 0.286 0.000 2.319 229 L HA 0.879 5.218 4.340 -0.001 0.000 0.267 229 L C -0.037 176.902 176.870 0.116 0.000 1.011 229 L CA -0.985 53.968 54.840 0.187 0.000 0.818 229 L CB 2.056 44.204 42.059 0.150 0.000 1.316 229 L HN 0.721 nan 8.230 nan 0.000 0.432 230 R N -0.211 120.255 120.500 -0.056 0.000 2.734 230 R HA 0.537 4.877 4.340 -0.001 0.000 0.271 230 R C -1.289 174.921 176.300 -0.149 0.000 1.021 230 R CA -1.082 54.867 56.100 -0.252 0.000 0.893 230 R CB 1.631 31.464 30.300 -0.777 0.000 1.244 230 R HN 0.431 nan 8.270 nan 0.000 0.464 231 R N 1.545 121.957 120.500 -0.147 0.000 2.234 231 R HA 0.335 4.674 4.340 -0.001 0.000 0.324 231 R C -0.387 175.859 176.300 -0.091 0.000 1.054 231 R CA -0.363 55.682 56.100 -0.093 0.000 0.912 231 R CB 1.311 31.565 30.300 -0.078 0.000 1.030 231 R HN 0.441 nan 8.270 nan 0.000 0.455 232 V N 2.350 122.224 119.914 -0.067 0.000 3.262 232 V HA 0.674 4.793 4.120 -0.001 0.000 0.313 232 V C 0.474 176.535 176.094 -0.056 0.000 1.070 232 V CA -0.598 61.668 62.300 -0.057 0.000 1.049 232 V CB 1.604 33.402 31.823 -0.042 0.000 1.157 232 V HN 0.928 nan 8.190 nan 0.000 0.454 233 A N 0.000 122.790 122.820 -0.049 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 233 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 233 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486