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 2br4_1_A DATA FIRST_RESID 3 DATA SEQUENCE DYSRQNFLDL NLFRGLGEDP AYHPPVLTDR PRDWPLDRWA EAPRDLGYSD DATA SEQUENCE FSPYQWRGLR MLKDPDTQAV YHDMLWELRP RTIVELGVYN GGSLAWFRDL DATA SEQUENCE TKIMGIDCQV IGIDRDLSRC QIPASDMENI TLHQGDCSDL TTFEHLREMA DATA SEQUENCE HPLIFIDDAH 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 0.000 176.321 176.300 0.036 0.000 2.045 3 D CA 0.000 54.013 54.000 0.021 0.000 0.868 3 D CB 0.000 40.868 40.800 0.114 0.000 0.688 4 Y N 1.581 121.952 120.300 0.120 0.000 2.293 4 Y HA 0.136 4.686 4.550 -0.000 0.000 0.291 4 Y C 2.263 178.265 175.900 0.170 0.000 1.137 4 Y CA 1.767 60.019 58.100 0.253 0.000 1.202 4 Y CB -0.633 37.980 38.460 0.255 0.000 0.990 4 Y HN -0.100 nan 8.280 nan 0.000 0.537 5 S N 0.979 116.329 115.700 -0.584 0.000 2.387 5 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 5 S C 1.330 175.822 174.600 -0.181 0.000 1.026 5 S CA 0.543 58.518 58.200 -0.374 0.000 0.972 5 S CB -0.242 62.648 63.200 -0.517 0.000 0.814 5 S HN 0.565 nan 8.310 nan 0.000 0.477 6 R N 1.916 122.304 120.500 -0.186 0.000 4.231 6 R HA 0.341 4.681 4.340 -0.000 0.000 0.250 6 R C -0.533 175.672 176.300 -0.158 0.000 1.600 6 R CA -0.187 55.831 56.100 -0.137 0.000 1.523 6 R CB -0.620 29.612 30.300 -0.112 0.000 1.422 6 R HN 0.372 nan 8.270 nan 0.000 0.759 7 Q N 1.256 120.924 119.800 -0.219 0.000 2.507 7 Q HA 0.146 4.486 4.340 -0.000 0.000 0.242 7 Q C -1.964 173.701 176.000 -0.558 0.000 0.911 7 Q CA -0.429 55.145 55.803 -0.381 0.000 1.019 7 Q CB 1.422 29.870 28.738 -0.482 0.000 1.523 7 Q HN 0.328 nan 8.270 nan 0.000 0.459 8 N N 3.786 122.254 118.700 -0.386 0.000 2.479 8 N HA 0.379 5.119 4.740 -0.000 0.000 0.285 8 N C -1.398 173.921 175.510 -0.319 0.000 1.075 8 N CA 0.038 52.929 53.050 -0.264 0.000 0.967 8 N CB 0.540 38.976 38.487 -0.086 0.000 1.137 8 N HN 0.445 nan 8.380 nan 0.000 0.472 9 F N 2.503 122.476 119.950 0.038 0.000 2.404 9 F HA 0.417 4.944 4.527 -0.000 0.000 0.339 9 F C 0.828 176.649 175.800 0.036 0.000 1.105 9 F CA -0.787 57.240 58.000 0.045 0.000 1.087 9 F CB 1.064 40.091 39.000 0.046 0.000 1.143 9 F HN 0.122 nan 8.300 nan 0.000 0.491 10 L N 2.075 123.432 121.223 0.224 0.000 2.417 10 L HA 0.154 4.494 4.340 -0.000 0.000 0.268 10 L C 0.168 177.091 176.870 0.090 0.000 1.158 10 L CA -0.429 54.490 54.840 0.132 0.000 0.819 10 L CB 0.372 42.529 42.059 0.164 0.000 1.112 10 L HN 0.527 nan 8.230 nan 0.000 0.458 11 D N 1.996 122.384 120.400 -0.020 0.000 2.358 11 D HA 0.049 4.689 4.640 -0.000 0.000 0.258 11 D C 0.654 176.845 176.300 -0.182 0.000 1.223 11 D CA -0.259 53.698 54.000 -0.071 0.000 0.886 11 D CB 1.268 42.015 40.800 -0.088 0.000 1.120 11 D HN 0.218 nan 8.370 nan 0.000 0.482 12 L N 4.269 125.443 121.223 -0.082 0.000 2.465 12 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 12 L C 1.822 178.604 176.870 -0.147 0.000 1.145 12 L CA 0.605 55.415 54.840 -0.050 0.000 0.834 12 L CB -1.027 41.090 42.059 0.096 0.000 0.944 12 L HN 0.430 nan 8.230 nan 0.000 0.451 13 N N -0.448 118.156 118.700 -0.160 0.000 2.289 13 N HA -0.158 4.582 4.740 -0.000 0.000 0.184 13 N C 1.785 177.170 175.510 -0.209 0.000 1.016 13 N CA 0.816 53.779 53.050 -0.144 0.000 0.872 13 N CB -0.109 38.317 38.487 -0.101 0.000 0.973 13 N HN 0.233 nan 8.380 nan 0.000 0.433 14 L N -0.312 120.671 121.223 -0.399 0.000 2.191 14 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 14 L C 1.053 177.711 176.870 -0.354 0.000 1.103 14 L CA 1.230 55.797 54.840 -0.454 0.000 0.769 14 L CB -0.405 41.255 42.059 -0.664 0.000 0.908 14 L HN 0.129 nan 8.230 nan 0.000 0.438 15 F N -1.786 118.156 119.950 -0.015 0.000 2.645 15 F HA 0.201 4.728 4.527 -0.000 0.000 0.300 15 F C 1.066 176.793 175.800 -0.121 0.000 1.115 15 F CA -0.783 57.192 58.000 -0.042 0.000 1.355 15 F CB -0.109 38.873 39.000 -0.031 0.000 1.026 15 F HN -0.244 nan 8.300 nan 0.000 0.536 16 R N 1.469 121.960 120.500 -0.015 0.000 2.446 16 R HA 0.056 4.396 4.340 -0.000 0.000 0.325 16 R C 1.157 177.399 176.300 -0.096 0.000 0.997 16 R CA 0.543 56.597 56.100 -0.076 0.000 1.010 16 R CB -0.216 30.045 30.300 -0.065 0.000 0.946 16 R HN 0.588 nan 8.270 nan 0.000 0.422 17 G N 3.563 112.244 108.800 -0.198 0.000 2.180 17 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 17 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 17 G C 0.643 175.565 174.900 0.036 0.000 0.989 17 G CA 0.795 45.821 45.100 -0.124 0.000 0.692 17 G HN 0.580 nan 8.290 nan 0.000 0.526 18 L N -1.150 120.030 121.223 -0.071 0.000 2.541 18 L HA 0.608 4.948 4.340 -0.000 0.000 0.187 18 L C 1.565 178.520 176.870 0.142 0.000 1.098 18 L CA 0.703 55.470 54.840 -0.122 0.000 0.846 18 L CB -0.103 41.763 42.059 -0.321 0.000 1.151 18 L HN 1.071 nan 8.230 nan 0.000 0.492 19 G N 0.326 109.188 108.800 0.105 0.000 2.353 19 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.615 19 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.615 19 G C -0.207 174.693 174.900 0.000 0.000 1.280 19 G CA -0.075 45.108 45.100 0.140 0.000 1.000 19 G HN 0.238 nan 8.290 nan 0.000 0.516 20 E N -0.749 119.338 120.200 -0.189 0.000 2.250 20 E HA 0.166 4.515 4.350 -0.000 0.000 0.192 20 E C -0.034 176.414 176.600 -0.254 0.000 0.986 20 E CA 0.593 56.632 56.400 -0.602 0.000 0.849 20 E CB 0.670 30.079 29.700 -0.485 0.000 0.797 20 E HN 0.316 nan 8.360 nan 0.000 0.482 21 D N 0.245 120.644 120.400 -0.001 0.000 2.686 21 D HA 0.122 4.762 4.640 -0.000 0.000 0.249 21 D C -1.983 174.406 176.300 0.147 0.000 1.260 21 D CA -2.386 51.658 54.000 0.074 0.000 0.910 21 D CB 1.993 42.840 40.800 0.079 0.000 1.323 21 D HN -0.255 nan 8.370 nan 0.000 0.561 22 P HA 0.037 nan 4.420 nan 0.000 0.221 22 P C 0.264 177.523 177.300 -0.068 0.000 1.150 22 P CA 0.194 63.197 63.100 -0.162 0.000 0.800 22 P CB 0.214 31.580 31.700 -0.557 0.000 0.787 23 A N 0.138 122.938 122.820 -0.033 0.000 2.440 23 A HA 0.147 4.467 4.320 -0.000 0.000 0.251 23 A C -0.445 177.069 177.584 -0.116 0.000 1.089 23 A CA -0.308 51.681 52.037 -0.079 0.000 0.779 23 A CB -0.591 18.348 19.000 -0.102 0.000 1.022 23 A HN 0.147 nan 8.150 nan 0.000 0.492 24 Y N 2.118 122.260 120.300 -0.263 0.000 2.359 24 Y HA 0.442 4.992 4.550 -0.000 0.000 0.330 24 Y C -0.171 175.428 175.900 -0.501 0.000 1.143 24 Y CA 0.381 58.337 58.100 -0.240 0.000 1.318 24 Y CB 0.415 38.789 38.460 -0.142 0.000 1.234 24 Y HN 0.745 nan 8.280 nan 0.000 0.522 25 H N 5.907 124.446 119.070 -0.885 0.000 2.759 25 H HA 0.349 4.905 4.556 -0.000 0.000 0.354 25 H C -2.430 172.242 175.328 -1.093 0.000 1.074 25 H CA -2.038 53.527 56.048 -0.806 0.000 1.226 25 H CB 1.348 30.885 29.762 -0.375 0.000 1.648 25 H HN 0.532 nan 8.280 nan 0.000 0.529 26 P HA 0.052 nan 4.420 nan 0.000 0.269 26 P C -2.492 174.608 177.300 -0.333 0.000 1.209 26 P CA -1.172 61.666 63.100 -0.437 0.000 0.776 26 P CB 0.079 31.676 31.700 -0.172 0.000 0.876 27 P HA 0.088 nan 4.420 nan 0.000 0.268 27 P C -0.556 176.563 177.300 -0.301 0.000 1.205 27 P CA 0.118 62.920 63.100 -0.496 0.000 0.771 27 P CB 0.310 31.263 31.700 -1.244 0.000 0.858 28 V N 4.195 123.997 119.914 -0.187 0.000 2.435 28 V HA 0.174 4.294 4.120 -0.000 0.000 0.290 28 V C 0.068 176.155 176.094 -0.012 0.000 1.030 28 V CA -0.769 61.480 62.300 -0.086 0.000 0.881 28 V CB 1.375 33.157 31.823 -0.069 0.000 0.983 28 V HN 0.323 nan 8.190 nan 0.000 0.445 29 L N 5.224 126.461 121.223 0.023 0.000 2.313 29 L HA 0.333 4.673 4.340 -0.000 0.000 0.282 29 L C 1.421 178.321 176.870 0.051 0.000 1.092 29 L CA 0.612 55.495 54.840 0.072 0.000 0.831 29 L CB 0.884 42.995 42.059 0.087 0.000 1.159 29 L HN 0.918 nan 8.230 nan 0.000 0.442 30 T N -2.607 111.979 114.554 0.054 0.000 3.037 30 T HA 0.030 4.380 4.350 -0.000 0.000 0.252 30 T C 0.726 175.450 174.700 0.041 0.000 1.073 30 T CA 0.488 62.610 62.100 0.037 0.000 1.091 30 T CB 0.167 69.053 68.868 0.030 0.000 0.935 30 T HN 0.541 nan 8.240 nan 0.000 0.488 31 D N 0.853 121.285 120.400 0.054 0.000 2.503 31 D HA 0.153 4.793 4.640 -0.000 0.000 0.218 31 D C 0.263 176.621 176.300 0.096 0.000 1.183 31 D CA -0.504 53.531 54.000 0.059 0.000 0.827 31 D CB 0.324 41.150 40.800 0.044 0.000 1.034 31 D HN 0.430 nan 8.370 nan 0.000 0.510 32 R N -0.064 120.507 120.500 0.118 0.000 2.764 32 R HA 0.653 4.993 4.340 -0.000 0.000 0.270 32 R C -2.827 173.570 176.300 0.162 0.000 1.014 32 R CA -1.463 54.757 56.100 0.200 0.000 0.904 32 R CB -0.344 30.128 30.300 0.287 0.000 1.236 32 R HN -0.206 nan 8.270 nan 0.000 0.466 33 P HA 0.186 nan 4.420 nan 0.000 0.274 33 P C -0.376 177.021 177.300 0.162 0.000 1.237 33 P CA -0.590 62.577 63.100 0.112 0.000 0.793 33 P CB 1.215 32.935 31.700 0.033 0.000 0.977 34 R N 0.389 120.954 120.500 0.109 0.000 2.075 34 R HA -0.021 4.319 4.340 -0.000 0.000 0.226 34 R C -0.081 176.303 176.300 0.139 0.000 1.114 34 R CA 0.946 57.114 56.100 0.114 0.000 0.972 34 R CB 0.064 30.407 30.300 0.072 0.000 0.869 34 R HN 0.501 nan 8.270 nan 0.000 0.437 35 D N 0.506 120.974 120.400 0.113 0.000 2.441 35 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 35 D C -0.964 175.420 176.300 0.139 0.000 1.156 35 D CA -0.060 54.011 54.000 0.118 0.000 0.896 35 D CB 0.203 41.040 40.800 0.063 0.000 1.028 35 D HN 0.239 nan 8.370 nan 0.000 0.509 36 W N 5.215 126.536 121.300 0.034 0.000 2.311 36 W HA 0.182 4.842 4.660 -0.000 0.000 0.310 36 W C -2.178 174.376 176.519 0.057 0.000 1.274 36 W CA -1.643 55.722 57.345 0.033 0.000 1.215 36 W CB 0.944 30.415 29.460 0.018 0.000 1.227 36 W HN 0.191 nan 8.180 nan 0.000 0.523 37 P HA 0.064 nan 4.420 nan 0.000 0.276 37 P C 0.720 178.118 177.300 0.165 0.000 1.230 37 P CA -0.009 63.070 63.100 -0.034 0.000 0.776 37 P CB 1.253 32.851 31.700 -0.169 0.000 0.888 38 L N 1.560 122.899 121.223 0.193 0.000 2.376 38 L HA -0.109 4.230 4.340 -0.000 0.000 0.219 38 L C 1.940 178.955 176.870 0.241 0.000 1.133 38 L CA 1.116 56.118 54.840 0.270 0.000 0.816 38 L CB -0.636 41.517 42.059 0.157 0.000 0.933 38 L HN 0.457 nan 8.230 nan 0.000 0.449 39 D N 0.382 120.872 120.400 0.150 0.000 2.312 39 D HA -0.188 4.452 4.640 -0.000 0.000 0.211 39 D C 1.406 177.806 176.300 0.166 0.000 0.964 39 D CA 0.750 54.823 54.000 0.123 0.000 0.877 39 D CB -0.070 40.765 40.800 0.058 0.000 0.924 39 D HN 0.340 nan 8.370 nan 0.000 0.515 40 R N -0.730 119.899 120.500 0.215 0.000 2.633 40 R HA 0.146 4.486 4.340 -0.000 0.000 0.348 40 R C 0.797 177.425 176.300 0.545 0.000 1.100 40 R CA -0.547 55.732 56.100 0.298 0.000 1.068 40 R CB -0.383 30.018 30.300 0.168 0.000 1.351 40 R HN 0.153 nan 8.270 nan 0.000 0.575 41 W N 1.511 122.981 121.300 0.284 0.000 2.321 41 W HA -0.247 4.413 4.660 0.000 0.000 0.306 41 W C 1.833 178.408 176.519 0.093 0.000 1.217 41 W CA 2.142 59.620 57.345 0.222 0.000 1.257 41 W CB 0.055 29.590 29.460 0.124 0.000 1.145 41 W HN 0.177 nan 8.180 nan 0.000 0.509 42 A N -0.197 122.739 122.820 0.194 0.000 2.066 42 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 42 A C 1.532 179.007 177.584 -0.181 0.000 1.157 42 A CA 1.669 53.651 52.037 -0.092 0.000 0.670 42 A CB -0.505 18.611 19.000 0.193 0.000 0.804 42 A HN 0.355 nan 8.150 nan 0.000 0.453 43 E N -0.016 120.168 120.200 -0.026 0.000 2.479 43 E HA 0.353 4.703 4.350 -0.000 0.000 0.193 43 E C 0.670 177.176 176.600 -0.157 0.000 1.049 43 E CA 0.455 56.862 56.400 0.013 0.000 0.870 43 E CB 0.030 29.850 29.700 0.200 0.000 0.944 43 E HN 0.542 nan 8.360 nan 0.000 0.492 44 A N 2.707 125.183 122.820 -0.574 0.000 2.477 44 A HA 0.274 4.594 4.320 -0.000 0.000 0.246 44 A C -2.026 175.048 177.584 -0.849 0.000 1.078 44 A CA -1.153 50.034 52.037 -1.416 0.000 0.770 44 A CB -0.237 17.690 19.000 -1.789 0.000 1.011 44 A HN -0.032 nan 8.150 nan 0.000 0.494 45 P HA 0.173 nan 4.420 nan 0.000 0.271 45 P C 0.098 177.172 177.300 -0.377 0.000 1.216 45 P CA -0.258 62.595 63.100 -0.412 0.000 0.776 45 P CB 0.688 32.214 31.700 -0.291 0.000 0.881 46 R N 0.810 121.146 120.500 -0.274 0.000 2.254 46 R HA 0.063 4.402 4.340 -0.000 0.000 0.195 46 R C 0.749 176.940 176.300 -0.181 0.000 0.957 46 R CA 0.414 56.373 56.100 -0.234 0.000 1.024 46 R CB -0.426 29.759 30.300 -0.192 0.000 0.952 46 R HN 0.650 nan 8.270 nan 0.000 0.484 47 D N 0.293 120.593 120.400 -0.167 0.000 2.377 47 D HA -0.061 4.579 4.640 -0.000 0.000 0.245 47 D C 1.337 177.531 176.300 -0.178 0.000 1.196 47 D CA -0.488 53.421 54.000 -0.151 0.000 0.962 47 D CB 1.151 41.874 40.800 -0.127 0.000 1.127 47 D HN -0.220 nan 8.370 nan 0.000 0.471 48 L N 0.782 121.872 121.223 -0.222 0.000 2.042 48 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 48 L C 2.031 178.689 176.870 -0.353 0.000 1.076 48 L CA 2.761 57.391 54.840 -0.350 0.000 0.749 48 L CB -1.004 40.740 42.059 -0.525 0.000 0.893 48 L HN 0.969 nan 8.230 nan 0.000 0.432 49 G N -3.039 105.613 108.800 -0.248 0.000 2.179 49 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.220 49 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.220 49 G C -0.010 174.929 174.900 0.064 0.000 0.990 49 G CA 0.104 45.166 45.100 -0.063 0.000 0.646 49 G HN 0.671 nan 8.290 nan 0.000 0.517 50 Y N -2.169 118.115 120.300 -0.027 0.000 2.565 50 Y HA 0.626 5.176 4.550 -0.000 0.000 0.330 50 Y C 0.545 176.432 175.900 -0.022 0.000 1.150 50 Y CA -0.573 57.513 58.100 -0.024 0.000 1.055 50 Y CB 0.715 39.158 38.460 -0.029 0.000 1.337 50 Y HN 0.477 nan 8.280 nan 0.000 0.457 51 S N -1.156 114.646 115.700 0.170 0.000 2.535 51 S HA 0.103 4.573 4.470 -0.000 0.000 0.214 51 S C -0.494 174.197 174.600 0.151 0.000 0.980 51 S CA -0.017 58.245 58.200 0.103 0.000 0.907 51 S CB -0.495 62.746 63.200 0.069 0.000 0.790 51 S HN 0.686 nan 8.310 nan 0.000 0.510 52 D N 2.450 122.979 120.400 0.215 0.000 2.877 52 D HA -0.030 4.609 4.640 -0.000 0.000 0.220 52 D C 0.591 176.984 176.300 0.155 0.000 1.089 52 D CA 0.231 54.328 54.000 0.162 0.000 0.811 52 D CB -0.016 40.848 40.800 0.107 0.000 1.162 52 D HN 0.365 nan 8.370 nan 0.000 0.513 53 F N 2.123 122.090 119.950 0.028 0.000 2.026 53 F HA -0.226 4.300 4.527 -0.000 0.000 0.296 53 F C 1.307 177.115 175.800 0.014 0.000 1.133 53 F CA 1.245 59.259 58.000 0.023 0.000 1.188 53 F CB 0.228 39.243 39.000 0.026 0.000 0.968 53 F HN 0.291 nan 8.300 nan 0.000 0.476 54 S N 1.963 117.265 115.700 -0.663 0.000 2.395 54 S HA 0.384 4.854 4.470 -0.000 0.000 0.207 54 S C -2.472 171.877 174.600 -0.418 0.000 1.454 54 S CA -1.359 56.410 58.200 -0.717 0.000 1.211 54 S CB 0.851 63.470 63.200 -0.968 0.000 1.093 54 S HN 0.165 nan 8.310 nan 0.000 0.472 55 P HA 0.267 nan 4.420 nan 0.000 0.214 55 P C -1.219 175.775 177.300 -0.509 0.000 1.807 55 P CA -0.174 62.706 63.100 -0.367 0.000 0.921 55 P CB -0.883 30.707 31.700 -0.182 0.000 1.835 56 Y N 0.658 120.946 120.300 -0.020 0.000 2.485 56 Y HA 0.534 5.084 4.550 -0.000 0.000 0.345 56 Y C 0.695 176.516 175.900 -0.131 0.000 0.998 56 Y CA -0.928 57.124 58.100 -0.080 0.000 1.059 56 Y CB 2.462 40.846 38.460 -0.127 0.000 1.234 56 Y HN 0.064 nan 8.280 nan 0.000 0.461 57 Q N 1.189 120.972 119.800 -0.029 0.000 2.435 57 Q HA 0.356 4.696 4.340 -0.000 0.000 0.282 57 Q C -2.067 173.923 176.000 -0.016 0.000 1.020 57 Q CA -1.008 54.679 55.803 -0.194 0.000 0.820 57 Q CB 2.667 30.945 28.738 -0.766 0.000 1.436 57 Q HN 0.801 nan 8.270 nan 0.000 0.395 58 W N 3.605 124.787 121.300 -0.198 0.000 2.463 58 W HA 0.423 5.083 4.660 -0.000 0.000 0.316 58 W C -0.623 175.843 176.519 -0.090 0.000 1.004 58 W CA -0.670 56.620 57.345 -0.091 0.000 1.309 58 W CB 1.007 30.474 29.460 0.012 0.000 1.288 58 W HN 0.939 nan 8.180 nan 0.000 0.423 59 R N 3.640 123.807 120.500 -0.556 0.000 3.422 59 R HA -0.206 4.134 4.340 -0.000 0.000 0.267 59 R C 0.850 177.008 176.300 -0.237 0.000 1.074 59 R CA 1.240 57.058 56.100 -0.470 0.000 0.718 59 R CB -1.841 28.130 30.300 -0.548 0.000 1.157 59 R HN 1.066 nan 8.270 nan 0.000 0.440 60 G N -0.845 107.805 108.800 -0.250 0.000 2.176 60 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.253 60 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.253 60 G C 0.093 174.929 174.900 -0.106 0.000 0.979 60 G CA 0.282 45.289 45.100 -0.154 0.000 0.641 60 G HN 0.262 nan 8.290 nan 0.000 0.530 61 L N 0.956 122.110 121.223 -0.115 0.000 2.322 61 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 61 L C 1.101 177.947 176.870 -0.040 0.000 1.014 61 L CA -1.172 53.656 54.840 -0.021 0.000 0.815 61 L CB 1.361 43.447 42.059 0.046 0.000 1.247 61 L HN 0.044 nan 8.230 nan 0.000 0.421 62 R N 3.061 123.588 120.500 0.045 0.000 2.638 62 R HA 0.225 4.565 4.340 -0.000 0.000 0.268 62 R C -0.601 175.740 176.300 0.068 0.000 1.006 62 R CA 0.341 56.495 56.100 0.091 0.000 1.088 62 R CB 0.392 30.811 30.300 0.198 0.000 0.950 62 R HN 0.470 nan 8.270 nan 0.000 0.419 63 M N 4.080 123.703 119.600 0.038 0.000 2.197 63 M HA 0.165 4.645 4.480 -0.000 0.000 0.301 63 M C 0.457 176.751 176.300 -0.011 0.000 0.987 63 M CA -0.345 54.937 55.300 -0.029 0.000 0.921 63 M CB 1.998 34.521 32.600 -0.130 0.000 1.569 63 M HN 0.550 nan 8.290 nan 0.000 0.431 64 L N 1.290 122.498 121.223 -0.024 0.000 2.509 64 L HA 0.106 4.446 4.340 -0.000 0.000 0.222 64 L C 0.637 177.457 176.870 -0.083 0.000 1.123 64 L CA 0.518 55.340 54.840 -0.031 0.000 0.856 64 L CB -0.123 41.947 42.059 0.018 0.000 0.985 64 L HN 0.532 nan 8.230 nan 0.000 0.456 65 K N 2.081 122.374 120.400 -0.179 0.000 2.349 65 K HA 0.109 4.429 4.320 -0.000 0.000 0.289 65 K C -0.494 175.892 176.600 -0.357 0.000 1.064 65 K CA -0.428 55.706 56.287 -0.255 0.000 0.947 65 K CB 0.532 32.793 32.500 -0.398 0.000 1.007 65 K HN 0.030 nan 8.250 nan 0.000 0.478 66 D N 3.074 123.276 120.400 -0.331 0.000 2.354 66 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 66 D C -1.960 173.997 176.300 -0.573 0.000 1.138 66 D CA -2.234 51.405 54.000 -0.603 0.000 0.958 66 D CB 0.552 41.124 40.800 -0.380 0.000 1.144 66 D HN 0.059 nan 8.370 nan 0.000 0.458 67 P HA -0.144 nan 4.420 nan 0.000 0.217 67 P C 0.588 177.744 177.300 -0.240 0.000 1.148 67 P CA 1.240 64.089 63.100 -0.418 0.000 0.828 67 P CB 0.142 31.629 31.700 -0.354 0.000 0.783 68 D N -1.498 118.782 120.400 -0.201 0.000 2.117 68 D HA -0.086 4.553 4.640 -0.000 0.000 0.198 68 D C 1.780 178.019 176.300 -0.102 0.000 0.982 68 D CA 1.374 55.304 54.000 -0.116 0.000 0.828 68 D CB -0.835 39.913 40.800 -0.087 0.000 0.967 68 D HN 0.162 nan 8.370 nan 0.000 0.464 69 T N 1.501 115.980 114.554 -0.126 0.000 2.759 69 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 69 T C 2.003 176.684 174.700 -0.033 0.000 1.042 69 T CA 1.065 63.113 62.100 -0.087 0.000 1.140 69 T CB -0.152 68.677 68.868 -0.066 0.000 0.864 69 T HN 0.253 nan 8.240 nan 0.000 0.455 70 Q N 0.465 120.177 119.800 -0.148 0.000 2.119 70 Q HA 0.032 4.372 4.340 -0.000 0.000 0.201 70 Q C 2.699 178.806 176.000 0.179 0.000 0.972 70 Q CA 1.304 57.033 55.803 -0.123 0.000 0.847 70 Q CB -0.260 28.256 28.738 -0.370 0.000 0.903 70 Q HN 0.566 nan 8.270 nan 0.000 0.433 71 A N 0.220 123.073 122.820 0.056 0.000 1.968 71 A HA -0.084 4.235 4.320 -0.000 0.000 0.217 71 A C 2.288 179.921 177.584 0.081 0.000 1.169 71 A CA 0.883 52.963 52.037 0.071 0.000 0.638 71 A CB -0.420 18.576 19.000 -0.007 0.000 0.812 71 A HN 0.187 nan 8.150 nan 0.000 0.446 72 V N -1.447 118.462 119.914 -0.009 0.000 2.295 72 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 72 V C 2.316 178.261 176.094 -0.248 0.000 1.049 72 V CA 1.937 64.142 62.300 -0.159 0.000 1.024 72 V CB -1.042 30.635 31.823 -0.244 0.000 0.648 72 V HN 0.689 nan 8.190 nan 0.000 0.447 73 Y N -0.644 119.662 120.300 0.010 0.000 2.242 73 Y HA -0.235 4.315 4.550 -0.000 0.000 0.291 73 Y C 2.733 178.669 175.900 0.060 0.000 1.137 73 Y CA 1.889 60.041 58.100 0.086 0.000 1.181 73 Y CB -0.370 38.330 38.460 0.399 0.000 0.989 73 Y HN 0.342 nan 8.280 nan 0.000 0.527 74 H N 0.887 120.074 119.070 0.195 0.000 2.289 74 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 74 H C 1.264 176.632 175.328 0.067 0.000 1.091 74 H CA 2.294 58.385 56.048 0.071 0.000 1.274 74 H CB -0.225 29.566 29.762 0.049 0.000 1.364 74 H HN 0.310 nan 8.280 nan 0.000 0.490 75 D N 0.356 120.899 120.400 0.239 0.000 2.144 75 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 75 D C 2.531 178.871 176.300 0.066 0.000 0.984 75 D CA 1.062 55.204 54.000 0.238 0.000 0.834 75 D CB -0.427 40.520 40.800 0.245 0.000 0.955 75 D HN 0.442 nan 8.370 nan 0.000 0.465 76 M N -0.217 119.231 119.600 -0.253 0.000 2.156 76 M HA -0.138 4.342 4.480 -0.000 0.000 0.264 76 M C 1.489 177.721 176.300 -0.113 0.000 1.067 76 M CA 1.009 56.093 55.300 -0.360 0.000 1.131 76 M CB 0.088 32.285 32.600 -0.671 0.000 1.368 76 M HN -0.051 nan 8.290 nan 0.000 0.416 77 L N -0.139 121.046 121.223 -0.064 0.000 2.083 77 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 77 L C 2.240 179.105 176.870 -0.007 0.000 1.083 77 L CA 1.840 56.650 54.840 -0.051 0.000 0.752 77 L CB -1.476 40.536 42.059 -0.079 0.000 0.899 77 L HN 0.596 nan 8.230 nan 0.000 0.433 78 W N 0.732 121.909 121.300 -0.204 0.000 2.358 78 W HA -0.230 4.430 4.660 -0.000 0.000 0.303 78 W C 2.340 178.837 176.519 -0.038 0.000 1.208 78 W CA 1.856 59.112 57.345 -0.149 0.000 1.274 78 W CB 0.182 29.548 29.460 -0.155 0.000 1.138 78 W HN 0.401 nan 8.180 nan 0.000 0.515 79 E N 0.230 120.436 120.200 0.011 0.000 2.051 79 E HA -0.193 4.157 4.350 -0.000 0.000 0.189 79 E C 2.431 179.001 176.600 -0.049 0.000 0.979 79 E CA 0.790 57.174 56.400 -0.027 0.000 0.803 79 E CB -0.607 29.192 29.700 0.164 0.000 0.761 79 E HN 0.189 nan 8.360 nan 0.000 0.451 80 L N 0.717 121.942 121.223 0.004 0.000 2.131 80 L HA 0.038 4.378 4.340 -0.000 0.000 0.206 80 L C 0.409 177.261 176.870 -0.029 0.000 1.087 80 L CA 0.863 55.723 54.840 0.033 0.000 0.767 80 L CB -0.129 41.977 42.059 0.078 0.000 0.917 80 L HN 0.232 nan 8.230 nan 0.000 0.441 81 R N -0.089 120.361 120.500 -0.083 0.000 3.146 81 R HA -0.123 4.217 4.340 -0.000 0.000 0.250 81 R C -2.272 173.995 176.300 -0.055 0.000 0.912 81 R CA -0.062 55.978 56.100 -0.099 0.000 0.633 81 R CB -1.786 28.428 30.300 -0.142 0.000 1.180 81 R HN 0.340 nan 8.270 nan 0.000 0.464 82 P HA 0.037 nan 4.420 nan 0.000 0.271 82 P C -0.080 177.188 177.300 -0.053 0.000 1.216 82 P CA -0.089 62.989 63.100 -0.037 0.000 0.771 82 P CB 0.984 32.646 31.700 -0.063 0.000 0.864 83 R N 0.776 121.253 120.500 -0.039 0.000 2.246 83 R HA 0.167 4.507 4.340 -0.000 0.000 0.199 83 R C 0.149 176.409 176.300 -0.067 0.000 0.984 83 R CA 0.984 57.057 56.100 -0.044 0.000 1.015 83 R CB 0.275 30.563 30.300 -0.020 0.000 0.930 83 R HN 0.501 nan 8.270 nan 0.000 0.475 84 T N -0.183 114.318 114.554 -0.089 0.000 2.971 84 T HA 0.473 4.823 4.350 -0.000 0.000 0.304 84 T C -0.918 173.703 174.700 -0.132 0.000 1.038 84 T CA -0.511 61.528 62.100 -0.102 0.000 1.007 84 T CB 1.939 70.742 68.868 -0.108 0.000 1.055 84 T HN -0.080 nan 8.240 nan 0.000 0.451 85 I N 2.910 123.368 120.570 -0.186 0.000 2.411 85 I HA 0.437 4.607 4.170 -0.000 0.000 0.284 85 I C -0.551 175.409 176.117 -0.262 0.000 1.012 85 I CA -0.963 60.152 61.300 -0.309 0.000 1.119 85 I CB 1.742 39.392 38.000 -0.584 0.000 1.261 85 I HN 0.286 nan 8.210 nan 0.000 0.448 86 V N 5.909 125.675 119.914 -0.246 0.000 2.394 86 V HA 0.332 4.451 4.120 -0.000 0.000 0.282 86 V C 0.123 175.965 176.094 -0.419 0.000 1.031 86 V CA -0.586 61.547 62.300 -0.279 0.000 0.881 86 V CB 1.513 33.176 31.823 -0.267 0.000 0.982 86 V HN 0.584 nan 8.190 nan 0.000 0.451 87 E N 4.344 124.370 120.200 -0.290 0.000 2.113 87 E HA 0.381 4.731 4.350 -0.000 0.000 0.273 87 E C -0.956 175.517 176.600 -0.212 0.000 0.924 87 E CA -0.482 55.777 56.400 -0.236 0.000 0.764 87 E CB 2.089 31.739 29.700 -0.083 0.000 1.104 87 E HN 0.542 nan 8.360 nan 0.000 0.406 88 L N 2.794 123.863 121.223 -0.256 0.000 2.295 88 L HA 0.341 4.680 4.340 -0.000 0.000 0.288 88 L C 0.330 177.157 176.870 -0.073 0.000 1.079 88 L CA 0.116 54.890 54.840 -0.110 0.000 0.830 88 L CB 0.475 42.513 42.059 -0.035 0.000 1.200 88 L HN 0.744 nan 8.230 nan 0.000 0.438 89 G N 3.028 111.805 108.800 -0.039 0.000 3.380 89 G HA2 -0.112 3.847 3.960 -0.000 0.000 0.685 89 G HA3 -0.112 3.847 3.960 -0.000 0.000 0.685 89 G C -0.208 174.701 174.900 0.016 0.000 1.136 89 G CA -0.465 44.621 45.100 -0.022 0.000 1.011 89 G HN 0.381 nan 8.290 nan 0.000 0.471 90 V N 3.454 123.401 119.914 0.055 0.000 2.581 90 V HA 0.218 4.337 4.120 -0.000 0.000 0.240 90 V C 1.663 177.859 176.094 0.171 0.000 1.054 90 V CA 2.219 64.566 62.300 0.078 0.000 1.076 90 V CB -1.046 30.804 31.823 0.044 0.000 0.748 90 V HN 1.577 nan 8.190 nan 0.000 0.474 91 Y N 2.100 122.413 120.300 0.021 0.000 2.819 91 Y HA -0.488 4.062 4.550 -0.000 0.000 0.471 91 Y C 1.819 177.744 175.900 0.040 0.000 1.144 91 Y CA 2.236 60.360 58.100 0.041 0.000 2.720 91 Y CB -1.533 36.961 38.460 0.057 0.000 1.169 91 Y HN 0.506 nan 8.280 nan 0.000 0.619 92 N N 1.885 120.500 118.700 -0.142 0.000 2.353 92 N HA 0.202 4.942 4.740 -0.000 0.000 0.185 92 N C 1.507 176.997 175.510 -0.032 0.000 1.098 92 N CA 1.454 54.386 53.050 -0.196 0.000 0.872 92 N CB 0.515 38.883 38.487 -0.199 0.000 0.970 92 N HN 1.502 nan 8.380 nan 0.000 0.467 93 G N -0.507 108.315 108.800 0.036 0.000 2.159 93 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.256 93 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.256 93 G C 0.980 175.919 174.900 0.066 0.000 0.977 93 G CA 0.479 45.606 45.100 0.045 0.000 0.652 93 G HN 0.648 nan 8.290 nan 0.000 0.531 94 G N 0.978 109.821 108.800 0.072 0.000 2.421 94 G HA2 0.014 3.974 3.960 -0.000 0.000 0.216 94 G HA3 0.014 3.974 3.960 -0.000 0.000 0.216 94 G C 2.146 177.085 174.900 0.066 0.000 1.171 94 G CA 2.244 47.397 45.100 0.088 0.000 0.775 94 G HN 1.667 nan 8.290 nan 0.000 0.543 95 S N 0.102 115.802 115.700 -0.001 0.000 2.423 95 S HA 0.023 4.493 4.470 -0.000 0.000 0.231 95 S C 2.275 176.907 174.600 0.054 0.000 1.014 95 S CA 0.931 59.079 58.200 -0.086 0.000 0.965 95 S CB -0.206 62.901 63.200 -0.154 0.000 0.785 95 S HN 0.072 nan 8.310 nan 0.000 0.495 96 L N 2.139 123.428 121.223 0.110 0.000 2.017 96 L HA 0.109 4.448 4.340 -0.000 0.000 0.208 96 L C 3.043 179.983 176.870 0.118 0.000 1.073 96 L CA 1.841 56.763 54.840 0.137 0.000 0.745 96 L CB -1.383 40.722 42.059 0.077 0.000 0.894 96 L HN 0.461 nan 8.230 nan 0.000 0.432 97 A N -2.162 120.728 122.820 0.116 0.000 1.969 97 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 97 A C 2.137 179.781 177.584 0.100 0.000 1.169 97 A CA 1.262 53.389 52.037 0.150 0.000 0.635 97 A CB -1.135 18.002 19.000 0.229 0.000 0.810 97 A HN 0.611 nan 8.150 nan 0.000 0.445 98 W N -0.316 120.802 121.300 -0.303 0.000 2.379 98 W HA -0.128 4.531 4.660 -0.000 0.000 0.307 98 W C 1.780 177.960 176.519 -0.565 0.000 1.200 98 W CA 1.747 58.571 57.345 -0.868 0.000 1.297 98 W CB -0.523 28.341 29.460 -0.992 0.000 1.140 98 W HN 0.301 nan 8.180 nan 0.000 0.507 99 F N 0.340 120.101 119.950 -0.316 0.000 2.134 99 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 99 F C 2.849 178.439 175.800 -0.351 0.000 1.097 99 F CA 1.519 59.258 58.000 -0.434 0.000 1.264 99 F CB -0.530 38.333 39.000 -0.229 0.000 1.001 99 F HN -0.235 nan 8.300 nan 0.000 0.479 100 R N 0.944 121.438 120.500 -0.011 0.000 2.075 100 R HA -0.156 4.184 4.340 -0.000 0.000 0.232 100 R C 1.521 177.783 176.300 -0.064 0.000 1.126 100 R CA 1.940 58.022 56.100 -0.030 0.000 0.963 100 R CB -0.752 29.555 30.300 0.010 0.000 0.858 100 R HN 0.202 nan 8.270 nan 0.000 0.435 101 D N 0.648 121.001 120.400 -0.079 0.000 2.117 101 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 101 D C 1.953 178.167 176.300 -0.142 0.000 0.982 101 D CA 0.750 54.738 54.000 -0.020 0.000 0.828 101 D CB -0.134 40.795 40.800 0.216 0.000 0.967 101 D HN 0.124 nan 8.370 nan 0.000 0.464 102 L N 0.810 121.789 121.223 -0.406 0.000 2.027 102 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 102 L C 2.587 179.321 176.870 -0.226 0.000 1.074 102 L CA 1.646 56.220 54.840 -0.443 0.000 0.745 102 L CB -0.932 40.615 42.059 -0.854 0.000 0.898 102 L HN 0.136 nan 8.230 nan 0.000 0.433 103 T N -3.295 111.147 114.554 -0.186 0.000 2.788 103 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 103 T C 1.960 176.630 174.700 -0.051 0.000 1.044 103 T CA 1.378 63.418 62.100 -0.099 0.000 1.139 103 T CB -0.347 68.467 68.868 -0.091 0.000 0.867 103 T HN 0.239 nan 8.240 nan 0.000 0.454 104 K N 1.058 121.431 120.400 -0.046 0.000 2.026 104 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 104 K C 2.263 178.867 176.600 0.008 0.000 1.048 104 K CA 1.442 57.723 56.287 -0.011 0.000 0.929 104 K CB -0.371 32.130 32.500 0.002 0.000 0.713 104 K HN 0.440 nan 8.250 nan 0.000 0.439 105 I N 0.549 121.123 120.570 0.007 0.000 2.493 105 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 105 I C 2.090 178.241 176.117 0.056 0.000 1.160 105 I CA 0.963 62.281 61.300 0.031 0.000 1.445 105 I CB -0.077 37.943 38.000 0.034 0.000 1.086 105 I HN 0.197 nan 8.210 nan 0.000 0.433 106 M N 0.115 119.752 119.600 0.061 0.000 2.561 106 M HA 0.177 4.656 4.480 -0.000 0.000 0.238 106 M C 1.416 177.787 176.300 0.118 0.000 1.131 106 M CA 0.611 56.010 55.300 0.164 0.000 1.046 106 M CB 0.267 32.981 32.600 0.189 0.000 1.532 106 M HN 0.422 nan 8.290 nan 0.000 0.497 107 G N 1.889 110.722 108.800 0.055 0.000 2.153 107 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 107 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 107 G C 0.009 174.909 174.900 -0.001 0.000 0.994 107 G CA -0.158 44.960 45.100 0.029 0.000 0.698 107 G HN 0.482 nan 8.290 nan 0.000 0.521 108 I N 1.042 121.605 120.570 -0.013 0.000 2.325 108 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 108 I C 0.304 176.402 176.117 -0.032 0.000 1.019 108 I CA -0.588 60.691 61.300 -0.035 0.000 1.302 108 I CB 1.253 39.222 38.000 -0.052 0.000 1.401 108 I HN 0.107 nan 8.210 nan 0.000 0.485 109 D N 6.819 127.202 120.400 -0.028 0.000 2.470 109 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 109 D C -0.926 175.356 176.300 -0.030 0.000 1.196 109 D CA -0.058 53.929 54.000 -0.023 0.000 0.979 109 D CB 0.320 41.111 40.800 -0.015 0.000 1.059 109 D HN 0.439 nan 8.370 nan 0.000 0.515 110 C N 4.623 123.899 119.300 -0.039 0.000 2.379 110 C HA 0.447 4.907 4.460 -0.000 0.000 0.323 110 C C -0.665 174.295 174.990 -0.049 0.000 1.262 110 C CA -0.713 58.273 59.018 -0.054 0.000 1.581 110 C CB 0.966 28.659 27.740 -0.077 0.000 2.221 110 C HN 0.503 nan 8.230 nan 0.000 0.497 111 Q N 3.867 123.637 119.800 -0.049 0.000 2.296 111 Q HA 0.410 4.750 4.340 -0.000 0.000 0.257 111 Q C -0.621 175.342 176.000 -0.062 0.000 0.942 111 Q CA -0.082 55.696 55.803 -0.041 0.000 0.939 111 Q CB 1.780 30.503 28.738 -0.025 0.000 1.198 111 Q HN 0.656 nan 8.270 nan 0.000 0.429 112 V N 5.350 125.230 119.914 -0.057 0.000 2.370 112 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 112 V C 0.176 176.235 176.094 -0.058 0.000 1.029 112 V CA -0.451 61.805 62.300 -0.072 0.000 0.870 112 V CB 1.142 32.942 31.823 -0.038 0.000 0.984 112 V HN 0.595 nan 8.190 nan 0.000 0.451 113 I N 4.024 124.555 120.570 -0.066 0.000 2.406 113 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 113 I C 0.617 176.701 176.117 -0.055 0.000 0.999 113 I CA -0.238 61.036 61.300 -0.044 0.000 1.124 113 I CB 1.958 39.970 38.000 0.019 0.000 1.289 113 I HN 0.701 nan 8.210 nan 0.000 0.441 114 G N 7.128 115.898 108.800 -0.051 0.000 2.478 114 G HA2 0.768 4.728 3.960 -0.000 0.000 0.317 114 G HA3 0.768 4.728 3.960 -0.000 0.000 0.317 114 G C -0.915 173.973 174.900 -0.020 0.000 1.259 114 G CA -0.381 44.696 45.100 -0.040 0.000 0.933 114 G HN 0.461 nan 8.290 nan 0.000 0.478 115 I N 1.996 122.555 120.570 -0.017 0.000 2.433 115 I HA 0.465 4.635 4.170 -0.000 0.000 0.292 115 I C -1.032 175.071 176.117 -0.023 0.000 1.001 115 I CA -0.677 60.616 61.300 -0.012 0.000 1.119 115 I CB 2.384 40.361 38.000 -0.039 0.000 1.289 115 I HN 0.289 nan 8.210 nan 0.000 0.438 116 D N 3.697 124.085 120.400 -0.020 0.000 2.655 116 D HA 0.241 4.880 4.640 -0.000 0.000 0.229 116 D C 0.428 176.719 176.300 -0.016 0.000 1.229 116 D CA -0.597 53.399 54.000 -0.007 0.000 0.807 116 D CB 2.266 43.077 40.800 0.019 0.000 1.514 116 D HN 0.609 nan 8.370 nan 0.000 0.444 117 R N 0.851 121.346 120.500 -0.008 0.000 2.148 117 R HA 0.002 4.341 4.340 -0.000 0.000 0.223 117 R C -0.082 176.223 176.300 0.008 0.000 1.088 117 R CA 0.807 56.903 56.100 -0.007 0.000 0.985 117 R CB 0.120 30.421 30.300 0.002 0.000 0.880 117 R HN 0.127 nan 8.270 nan 0.000 0.451 118 D N 0.215 120.629 120.400 0.023 0.000 2.389 118 D HA 0.194 4.834 4.640 -0.000 0.000 0.256 118 D C 0.158 176.475 176.300 0.029 0.000 1.239 118 D CA -0.464 53.554 54.000 0.030 0.000 0.925 118 D CB 1.209 42.037 40.800 0.047 0.000 1.145 118 D HN 0.120 nan 8.370 nan 0.000 0.542 119 L N 2.141 123.372 121.223 0.014 0.000 2.591 119 L HA 0.059 4.398 4.340 -0.000 0.000 0.228 119 L C 2.132 178.998 176.870 -0.007 0.000 1.133 119 L CA 0.258 55.100 54.840 0.003 0.000 0.880 119 L CB -0.180 41.877 42.059 -0.002 0.000 1.033 119 L HN 0.354 nan 8.230 nan 0.000 0.450 120 S N -0.080 115.620 115.700 -0.001 0.000 2.419 120 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 120 S C 1.986 176.570 174.600 -0.028 0.000 1.016 120 S CA 0.681 58.876 58.200 -0.008 0.000 0.974 120 S CB -0.190 63.013 63.200 0.005 0.000 0.786 120 S HN 0.349 nan 8.310 nan 0.000 0.492 121 R N 0.208 120.681 120.500 -0.046 0.000 2.276 121 R HA 0.236 4.576 4.340 -0.000 0.000 0.203 121 R C 0.836 177.045 176.300 -0.153 0.000 1.017 121 R CA 0.244 56.269 56.100 -0.126 0.000 1.010 121 R CB -0.879 29.294 30.300 -0.211 0.000 0.900 121 R HN 0.496 nan 8.270 nan 0.000 0.469 122 C N 1.807 121.055 119.300 -0.087 0.000 2.648 122 C HA 0.036 4.496 4.460 -0.000 0.000 0.406 122 C C 1.217 176.172 174.990 -0.057 0.000 1.406 122 C CA -0.333 58.645 59.018 -0.067 0.000 1.610 122 C CB -0.029 27.691 27.740 -0.033 0.000 2.451 122 C HN 0.492 nan 8.230 nan 0.000 0.608 123 Q N 4.081 123.847 119.800 -0.058 0.000 2.392 123 Q HA 0.228 4.567 4.340 -0.000 0.000 0.203 123 Q C 0.377 176.366 176.000 -0.020 0.000 0.917 123 Q CA 0.412 56.189 55.803 -0.043 0.000 0.939 123 Q CB 0.117 28.826 28.738 -0.050 0.000 1.063 123 Q HN 0.807 nan 8.270 nan 0.000 0.516 124 I N 4.615 125.180 120.570 -0.009 0.000 2.587 124 I HA 0.013 4.183 4.170 -0.000 0.000 0.284 124 I C -1.683 174.433 176.117 -0.002 0.000 1.134 124 I CA -1.323 59.980 61.300 0.005 0.000 1.410 124 I CB 0.206 38.216 38.000 0.016 0.000 1.392 124 I HN -0.086 nan 8.210 nan 0.000 0.545 125 P HA 0.064 nan 4.420 nan 0.000 0.272 125 P C 0.338 177.636 177.300 -0.003 0.000 1.230 125 P CA -0.341 62.757 63.100 -0.004 0.000 0.788 125 P CB 0.942 32.639 31.700 -0.005 0.000 0.949 126 A N 2.015 124.832 122.820 -0.005 0.000 1.972 126 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 126 A C 2.060 179.642 177.584 -0.003 0.000 1.169 126 A CA 1.926 53.960 52.037 -0.005 0.000 0.635 126 A CB -1.505 17.491 19.000 -0.006 0.000 0.810 126 A HN 0.659 nan 8.150 nan 0.000 0.446 127 S N -1.220 114.479 115.700 -0.002 0.000 2.603 127 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 127 S C 0.633 175.235 174.600 0.003 0.000 0.972 127 S CA 1.092 59.292 58.200 -0.001 0.000 0.935 127 S CB -0.137 63.061 63.200 -0.002 0.000 0.769 127 S HN 0.471 nan 8.310 nan 0.000 0.536 128 D N -0.089 120.315 120.400 0.006 0.000 2.720 128 D HA 0.298 4.938 4.640 -0.000 0.000 0.285 128 D C 0.364 176.675 176.300 0.018 0.000 1.359 128 D CA -0.141 53.868 54.000 0.014 0.000 0.818 128 D CB 0.076 40.887 40.800 0.018 0.000 1.108 128 D HN 0.145 nan 8.370 nan 0.000 0.474 129 M N 0.326 119.931 119.600 0.008 0.000 2.576 129 M HA 0.221 4.701 4.480 -0.000 0.000 0.322 129 M C 0.232 176.532 176.300 -0.000 0.000 1.184 129 M CA -0.071 55.230 55.300 0.003 0.000 0.967 129 M CB 0.117 32.713 32.600 -0.007 0.000 1.372 129 M HN 0.094 nan 8.290 nan 0.000 0.509 130 E N 1.967 122.170 120.200 0.005 0.000 2.376 130 E HA 0.018 4.368 4.350 -0.000 0.000 0.266 130 E C 0.136 176.735 176.600 -0.000 0.000 1.009 130 E CA 0.225 56.626 56.400 0.002 0.000 0.902 130 E CB 0.410 30.113 29.700 0.005 0.000 0.972 130 E HN 0.374 nan 8.360 nan 0.000 0.439 131 N N 2.471 121.166 118.700 -0.007 0.000 2.741 131 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 131 N C -0.754 174.745 175.510 -0.018 0.000 1.115 131 N CA 0.783 53.825 53.050 -0.012 0.000 0.724 131 N CB -1.038 37.442 38.487 -0.012 0.000 1.090 131 N HN 0.460 nan 8.380 nan 0.000 0.558 132 I N 0.931 121.488 120.570 -0.021 0.000 2.468 132 I HA 0.187 4.357 4.170 -0.000 0.000 0.284 132 I C -0.087 175.996 176.117 -0.058 0.000 1.038 132 I CA -0.346 60.936 61.300 -0.030 0.000 1.083 132 I CB 2.032 40.025 38.000 -0.012 0.000 1.223 132 I HN -0.203 nan 8.210 nan 0.000 0.443 133 T N 6.411 120.911 114.554 -0.091 0.000 2.824 133 T HA 0.573 4.923 4.350 -0.000 0.000 0.280 133 T C -0.218 174.340 174.700 -0.236 0.000 0.995 133 T CA -0.509 61.484 62.100 -0.177 0.000 1.009 133 T CB 1.598 70.338 68.868 -0.214 0.000 0.955 133 T HN 0.076 nan 8.240 nan 0.000 0.452 134 L N 2.619 123.684 121.223 -0.264 0.000 2.387 134 L HA 0.547 4.887 4.340 -0.000 0.000 0.266 134 L C -0.077 176.561 176.870 -0.387 0.000 1.059 134 L CA -0.533 54.172 54.840 -0.224 0.000 0.801 134 L CB 0.725 42.720 42.059 -0.107 0.000 1.223 134 L HN 0.749 nan 8.230 nan 0.000 0.456 135 H N -0.057 118.998 119.070 -0.025 0.000 3.149 135 H HA 0.273 4.829 4.556 -0.000 0.000 0.334 135 H C -0.961 174.334 175.328 -0.055 0.000 1.000 135 H CA -0.549 55.479 56.048 -0.034 0.000 1.415 135 H CB 1.643 31.381 29.762 -0.041 0.000 1.819 135 H HN 0.517 nan 8.280 nan 0.000 0.486 136 Q N 1.921 121.771 119.800 0.083 0.000 2.354 136 Q HA 0.566 4.905 4.340 -0.000 0.000 0.244 136 Q C -0.087 175.898 176.000 -0.026 0.000 0.969 136 Q CA 0.171 55.985 55.803 0.017 0.000 0.885 136 Q CB 1.065 29.812 28.738 0.016 0.000 1.241 136 Q HN 0.922 nan 8.270 nan 0.000 0.461 137 G N 2.146 110.909 108.800 -0.062 0.000 2.352 137 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.305 137 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.305 137 G C -1.824 172.996 174.900 -0.134 0.000 1.537 137 G CA -0.903 44.124 45.100 -0.120 0.000 0.959 137 G HN 0.578 nan 8.290 nan 0.000 0.668 138 D N -0.798 119.524 120.400 -0.130 0.000 2.312 138 D HA 0.422 5.062 4.640 -0.000 0.000 0.248 138 D C 1.154 177.374 176.300 -0.134 0.000 1.086 138 D CA -0.205 53.742 54.000 -0.089 0.000 0.948 138 D CB 1.726 42.501 40.800 -0.041 0.000 1.162 138 D HN 0.363 nan 8.370 nan 0.000 0.446 139 C N 0.102 119.390 119.300 -0.020 0.000 2.551 139 C HA -0.002 4.457 4.460 -0.000 0.000 0.277 139 C C 2.584 177.662 174.990 0.146 0.000 1.349 139 C CA -0.198 58.891 59.018 0.119 0.000 1.750 139 C CB -0.695 27.178 27.740 0.221 0.000 2.058 139 C HN 0.658 nan 8.230 nan 0.000 0.518 140 S N 1.479 117.233 115.700 0.090 0.000 2.512 140 S HA -0.139 4.330 4.470 -0.000 0.000 0.253 140 S C 0.214 174.849 174.600 0.058 0.000 0.984 140 S CA 1.525 59.772 58.200 0.078 0.000 0.962 140 S CB -0.721 62.513 63.200 0.056 0.000 0.747 140 S HN 0.860 nan 8.310 nan 0.000 0.525 141 D N -0.658 119.764 120.400 0.037 0.000 2.837 141 D HA 0.116 4.755 4.640 -0.000 0.000 0.220 141 D C 0.165 176.461 176.300 -0.007 0.000 1.236 141 D CA -0.720 53.291 54.000 0.018 0.000 0.838 141 D CB 0.456 41.248 40.800 -0.014 0.000 1.647 141 D HN -0.059 nan 8.370 nan 0.000 0.486 142 L N 1.613 122.851 121.223 0.026 0.000 2.552 142 L HA 0.030 4.369 4.340 -0.000 0.000 0.227 142 L C 2.365 179.140 176.870 -0.158 0.000 1.146 142 L CA 0.858 55.704 54.840 0.011 0.000 0.858 142 L CB -1.721 40.328 42.059 -0.017 0.000 0.969 142 L HN 0.665 nan 8.230 nan 0.000 0.451 143 T N -0.920 113.524 114.554 -0.183 0.000 2.881 143 T HA -0.159 4.191 4.350 -0.000 0.000 0.270 143 T C 1.884 176.232 174.700 -0.587 0.000 1.068 143 T CA 1.732 63.652 62.100 -0.299 0.000 1.131 143 T CB 0.067 68.831 68.868 -0.174 0.000 0.871 143 T HN 0.366 nan 8.240 nan 0.000 0.479 144 T N 1.181 115.410 114.554 -0.542 0.000 2.665 144 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 144 T C 1.348 175.601 174.700 -0.744 0.000 1.035 144 T CA 1.645 63.331 62.100 -0.691 0.000 1.151 144 T CB -0.481 67.864 68.868 -0.871 0.000 0.862 144 T HN 0.519 nan 8.240 nan 0.000 0.438 145 F N 1.081 120.717 119.950 -0.522 0.000 2.367 145 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 145 F C 2.562 178.174 175.800 -0.313 0.000 1.094 145 F CA 0.324 57.970 58.000 -0.590 0.000 1.409 145 F CB -0.258 37.905 39.000 -1.395 0.000 1.064 145 F HN 0.055 nan 8.300 nan 0.000 0.528 146 E N -0.329 119.792 120.200 -0.132 0.000 2.268 146 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 146 E C 0.353 177.051 176.600 0.163 0.000 0.995 146 E CA 0.763 57.226 56.400 0.105 0.000 0.836 146 E CB -0.348 29.383 29.700 0.053 0.000 0.763 146 E HN 0.449 nan 8.360 nan 0.000 0.491 147 H N 0.253 119.308 119.070 -0.025 0.000 2.966 147 H HA 0.236 4.792 4.556 -0.000 0.000 0.217 147 H C -0.504 174.760 175.328 -0.107 0.000 1.906 147 H CA -0.187 55.817 56.048 -0.074 0.000 1.351 147 H CB -0.818 28.856 29.762 -0.146 0.000 1.722 147 H HN -0.100 nan 8.280 nan 0.000 0.562 148 L N 1.513 122.811 121.223 0.125 0.000 2.372 148 L HA 0.292 4.632 4.340 -0.000 0.000 0.273 148 L C 0.215 177.170 176.870 0.142 0.000 0.989 148 L CA -0.499 54.416 54.840 0.125 0.000 0.841 148 L CB 1.332 43.524 42.059 0.222 0.000 1.225 148 L HN 0.213 nan 8.230 nan 0.000 0.414 149 R N 2.189 122.761 120.500 0.120 0.000 2.483 149 R HA 0.028 4.368 4.340 -0.000 0.000 0.329 149 R C -0.119 176.250 176.300 0.115 0.000 0.961 149 R CA -0.324 55.841 56.100 0.108 0.000 1.041 149 R CB 0.073 30.431 30.300 0.097 0.000 0.930 149 R HN 0.354 nan 8.270 nan 0.000 0.413 150 E N 4.494 124.762 120.200 0.115 0.000 2.614 150 E HA -0.100 4.250 4.350 -0.000 0.000 0.245 150 E C 0.432 177.098 176.600 0.110 0.000 1.039 150 E CA 0.400 56.877 56.400 0.127 0.000 0.948 150 E CB 0.335 30.109 29.700 0.124 0.000 0.937 150 E HN 0.351 nan 8.360 nan 0.000 0.498 151 M N 1.461 121.119 119.600 0.096 0.000 2.371 151 M HA 0.681 5.161 4.480 -0.000 0.000 0.301 151 M C 0.123 176.415 176.300 -0.015 0.000 1.173 151 M CA -0.933 54.389 55.300 0.036 0.000 1.020 151 M CB 0.955 33.563 32.600 0.013 0.000 1.490 151 M HN 0.265 nan 8.290 nan 0.000 0.485 152 A N 0.522 123.317 122.820 -0.040 0.000 2.287 152 A HA 0.579 4.899 4.320 -0.000 0.000 0.273 152 A C -1.048 176.425 177.584 -0.184 0.000 1.091 152 A CA -0.328 51.707 52.037 -0.004 0.000 0.817 152 A CB 0.005 19.017 19.000 0.021 0.000 1.069 152 A HN 0.949 nan 8.150 nan 0.000 0.492 153 H N -0.211 118.879 119.070 0.034 0.000 2.731 153 H HA 0.552 5.108 4.556 -0.000 0.000 0.368 153 H C -2.391 172.951 175.328 0.024 0.000 1.168 153 H CA -1.465 54.605 56.048 0.037 0.000 1.181 153 H CB 0.704 30.488 29.762 0.037 0.000 1.743 153 H HN 0.449 nan 8.280 nan 0.000 0.547 154 P HA 0.148 nan 4.420 nan 0.000 0.271 154 P C -1.017 176.323 177.300 0.067 0.000 1.233 154 P CA -0.392 62.802 63.100 0.156 0.000 0.789 154 P CB 0.772 32.545 31.700 0.123 0.000 0.951 155 L N 1.140 122.427 121.223 0.107 0.000 2.431 155 L HA 0.575 4.915 4.340 -0.000 0.000 0.266 155 L C -1.327 175.631 176.870 0.146 0.000 0.978 155 L CA -0.618 54.249 54.840 0.045 0.000 0.822 155 L CB 1.396 43.437 42.059 -0.029 0.000 1.310 155 L HN 0.210 nan 8.230 nan 0.000 0.409 156 I N 4.170 124.786 120.570 0.076 0.000 2.389 156 I HA 0.319 4.489 4.170 -0.000 0.000 0.288 156 I C -1.269 174.892 176.117 0.073 0.000 0.999 156 I CA -0.330 61.035 61.300 0.109 0.000 1.129 156 I CB 1.748 39.734 38.000 -0.024 0.000 1.288 156 I HN 0.441 nan 8.210 nan 0.000 0.444 157 F N 7.855 127.808 119.950 0.005 0.000 2.402 157 F HA 0.595 5.122 4.527 -0.000 0.000 0.355 157 F C -0.524 175.122 175.800 -0.258 0.000 1.123 157 F CA -0.476 57.470 58.000 -0.089 0.000 1.021 157 F CB 0.841 39.840 39.000 -0.000 0.000 1.160 157 F HN 0.228 nan 8.300 nan 0.000 0.451 158 I N 5.268 125.593 120.570 -0.409 0.000 2.355 158 I HA 0.163 4.333 4.170 -0.000 0.000 0.288 158 I C -0.849 175.099 176.117 -0.282 0.000 0.999 158 I CA -0.737 60.420 61.300 -0.238 0.000 1.163 158 I CB 1.342 39.268 38.000 -0.123 0.000 1.316 158 I HN 0.458 nan 8.210 nan 0.000 0.454 159 D N 5.375 125.663 120.400 -0.186 0.000 2.352 159 D HA 0.096 4.736 4.640 -0.000 0.000 0.245 159 D C 0.087 176.383 176.300 -0.007 0.000 1.224 159 D CA 0.369 54.344 54.000 -0.042 0.000 0.879 159 D CB 0.761 41.620 40.800 0.098 0.000 1.057 159 D HN 0.378 nan 8.370 nan 0.000 0.491 160 D N 2.530 122.854 120.400 -0.127 0.000 2.513 160 D HA 0.203 4.843 4.640 -0.000 0.000 0.222 160 D C 0.715 176.640 176.300 -0.625 0.000 1.210 160 D CA 0.024 53.868 54.000 -0.260 0.000 0.825 160 D CB 1.056 41.801 40.800 -0.092 0.000 1.037 160 D HN 0.459 nan 8.370 nan 0.000 0.506 161 A N -0.580 121.940 122.820 -0.500 0.000 2.192 161 A HA 0.109 4.429 4.320 -0.000 0.000 0.208 161 A C 0.436 177.900 177.584 -0.200 0.000 1.220 161 A CA 0.275 52.116 52.037 -0.327 0.000 0.900 161 A CB -0.377 18.590 19.000 -0.055 0.000 0.937 161 A HN 0.370 nan 8.150 nan 0.000 0.487 162 H N -1.604 117.586 119.070 0.199 0.000 2.899 162 H HA -0.172 4.383 4.556 -0.000 0.000 0.282 162 H C 0.286 175.827 175.328 0.356 0.000 1.198 162 H CA 0.112 56.336 56.048 0.293 0.000 1.140 162 H CB -1.942 27.935 29.762 0.191 0.000 1.317 162 H HN 0.767 nan 8.280 nan 0.000 0.375 163 A N 0.856 123.885 122.820 0.347 0.000 2.342 163 A HA 0.543 4.863 4.320 -0.000 0.000 0.323 163 A C 0.998 178.744 177.584 0.270 0.000 1.125 163 A CA 0.051 52.260 52.037 0.287 0.000 0.785 163 A CB 0.945 20.064 19.000 0.199 0.000 1.221 163 A HN 0.597 nan 8.150 nan 0.000 0.463 164 N N 1.262 120.104 118.700 0.237 0.000 2.714 164 N HA -0.212 4.527 4.740 -0.000 0.000 0.250 164 N C 0.821 176.461 175.510 0.218 0.000 1.117 164 N CA 0.838 54.008 53.050 0.200 0.000 0.719 164 N CB -0.541 38.051 38.487 0.176 0.000 1.081 164 N HN 0.722 nan 8.380 nan 0.000 0.557 165 T N -0.429 114.279 114.554 0.257 0.000 2.684 165 T HA -0.149 4.201 4.350 -0.000 0.000 0.267 165 T C 1.246 175.995 174.700 0.081 0.000 1.036 165 T CA 1.783 64.028 62.100 0.242 0.000 1.148 165 T CB -0.319 68.775 68.868 0.376 0.000 0.863 165 T HN 0.335 nan 8.240 nan 0.000 0.436 166 F N 1.798 121.795 119.950 0.077 0.000 2.234 166 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 166 F C 2.456 178.279 175.800 0.039 0.000 1.087 166 F CA 0.604 58.604 58.000 0.001 0.000 1.340 166 F CB -0.429 38.551 39.000 -0.032 0.000 1.031 166 F HN 0.096 nan 8.300 nan 0.000 0.500 167 N N 0.430 119.254 118.700 0.206 0.000 2.244 167 N HA -0.119 4.621 4.740 -0.000 0.000 0.183 167 N C 1.947 177.544 175.510 0.145 0.000 1.016 167 N CA 1.132 54.274 53.050 0.153 0.000 0.866 167 N CB -0.306 38.256 38.487 0.125 0.000 0.980 167 N HN 0.292 nan 8.380 nan 0.000 0.430 168 I N 0.281 120.911 120.570 0.101 0.000 2.353 168 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 168 I C 2.361 178.469 176.117 -0.015 0.000 1.119 168 I CA 0.615 61.922 61.300 0.011 0.000 1.417 168 I CB -0.097 37.908 38.000 0.010 0.000 1.078 168 I HN 0.086 nan 8.210 nan 0.000 0.421 169 M N 0.815 120.305 119.600 -0.184 0.000 2.175 169 M HA -0.239 4.240 4.480 -0.000 0.000 0.264 169 M C 2.372 178.558 176.300 -0.190 0.000 1.063 169 M CA 1.742 56.601 55.300 -0.735 0.000 1.119 169 M CB -0.098 31.786 32.600 -1.194 0.000 1.377 169 M HN 0.045 nan 8.290 nan 0.000 0.415 170 K N -0.636 119.864 120.400 0.167 0.000 2.026 170 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 170 K C 1.872 178.529 176.600 0.095 0.000 1.048 170 K CA 2.085 58.496 56.287 0.206 0.000 0.929 170 K CB -0.577 32.017 32.500 0.158 0.000 0.713 170 K HN 0.564 nan 8.250 nan 0.000 0.439 171 W N 1.180 122.469 121.300 -0.017 0.000 2.338 171 W HA -0.231 4.429 4.660 -0.000 0.000 0.304 171 W C 1.918 178.463 176.519 0.044 0.000 1.212 171 W CA 2.471 59.855 57.345 0.065 0.000 1.264 171 W CB -0.280 29.148 29.460 -0.052 0.000 1.142 171 W HN 0.237 nan 8.180 nan 0.000 0.512 172 A N -0.516 122.321 122.820 0.028 0.000 1.930 172 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 172 A C 1.965 179.398 177.584 -0.252 0.000 1.175 172 A CA 1.940 53.866 52.037 -0.186 0.000 0.627 172 A CB -1.068 17.810 19.000 -0.203 0.000 0.815 172 A HN 0.184 nan 8.150 nan 0.000 0.443 173 V N 0.502 120.304 119.914 -0.187 0.000 2.358 173 V HA -0.180 3.939 4.120 -0.000 0.000 0.246 173 V C 1.849 177.798 176.094 -0.241 0.000 1.047 173 V CA 2.187 64.396 62.300 -0.151 0.000 1.035 173 V CB -0.642 31.152 31.823 -0.049 0.000 0.658 173 V HN 0.463 nan 8.190 nan 0.000 0.452 174 D N -1.454 118.740 120.400 -0.344 0.000 2.317 174 D HA -0.047 4.593 4.640 -0.000 0.000 0.211 174 D C 1.781 177.639 176.300 -0.736 0.000 0.966 174 D CA 1.094 54.786 54.000 -0.513 0.000 0.876 174 D CB 0.081 40.530 40.800 -0.586 0.000 0.927 174 D HN 0.625 nan 8.370 nan 0.000 0.519 175 H N -1.961 116.764 119.070 -0.575 0.000 2.926 175 H HA 0.252 4.808 4.556 -0.000 0.000 0.249 175 H C 1.206 176.288 175.328 -0.411 0.000 0.963 175 H CA 0.051 55.732 56.048 -0.611 0.000 1.158 175 H CB 1.080 30.132 29.762 -1.183 0.000 1.445 175 H HN -0.073 nan 8.280 nan 0.000 0.452 176 L N -0.395 120.665 121.223 -0.271 0.000 2.678 176 L HA 0.372 4.711 4.340 -0.000 0.000 0.211 176 L C -0.473 176.457 176.870 0.099 0.000 1.043 176 L CA 0.512 55.327 54.840 -0.041 0.000 0.881 176 L CB 0.380 42.430 42.059 -0.015 0.000 1.361 176 L HN -0.025 nan 8.230 nan 0.000 0.484 177 L N 1.276 122.509 121.223 0.017 0.000 2.397 177 L HA 0.262 4.601 4.340 -0.000 0.000 0.271 177 L C -0.178 176.695 176.870 0.006 0.000 1.148 177 L CA 0.176 55.062 54.840 0.078 0.000 0.825 177 L CB 0.734 42.818 42.059 0.042 0.000 1.117 177 L HN 0.187 nan 8.230 nan 0.000 0.456 178 E N 0.961 121.172 120.200 0.018 0.000 2.299 178 E HA 0.181 4.531 4.350 -0.000 0.000 0.265 178 E C -0.909 175.673 176.600 -0.030 0.000 0.911 178 E CA -0.924 55.425 56.400 -0.084 0.000 0.789 178 E CB 2.012 31.550 29.700 -0.270 0.000 1.246 178 E HN 0.539 nan 8.360 nan 0.000 0.427 179 E N 0.478 120.647 120.200 -0.051 0.000 2.820 179 E HA -0.075 4.275 4.350 -0.000 0.000 0.251 179 E C 0.605 177.196 176.600 -0.016 0.000 0.944 179 E CA 1.268 57.645 56.400 -0.038 0.000 0.955 179 E CB -0.200 29.475 29.700 -0.042 0.000 0.904 179 E HN 0.714 nan 8.360 nan 0.000 0.513 180 G N 3.909 112.689 108.800 -0.032 0.000 2.254 180 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.225 180 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.225 180 G C -0.224 174.667 174.900 -0.015 0.000 1.003 180 G CA 0.018 45.104 45.100 -0.024 0.000 0.622 180 G HN 0.665 nan 8.290 nan 0.000 0.507 181 D N 0.316 120.745 120.400 0.049 0.000 2.399 181 D HA 0.500 5.140 4.640 -0.000 0.000 0.241 181 D C 0.049 176.394 176.300 0.075 0.000 1.133 181 D CA 0.324 54.416 54.000 0.153 0.000 0.890 181 D CB 0.395 41.321 40.800 0.210 0.000 1.201 181 D HN 0.253 nan 8.370 nan 0.000 0.432 182 Y N 0.378 120.778 120.300 0.166 0.000 2.361 182 Y HA 0.395 4.944 4.550 -0.000 0.000 0.332 182 Y C -0.249 175.812 175.900 0.268 0.000 1.101 182 Y CA -0.803 57.411 58.100 0.190 0.000 1.137 182 Y CB 1.161 39.715 38.460 0.157 0.000 1.207 182 Y HN 0.218 nan 8.280 nan 0.000 0.463 183 F N 4.714 124.810 119.950 0.243 0.000 2.477 183 F HA 0.645 5.172 4.527 -0.000 0.000 0.335 183 F C -1.236 174.699 175.800 0.224 0.000 1.130 183 F CA -0.834 57.301 58.000 0.225 0.000 0.948 183 F CB 0.575 39.614 39.000 0.064 0.000 1.154 183 F HN 0.248 nan 8.300 nan 0.000 0.439 184 I N 7.719 128.294 120.570 0.008 0.000 2.436 184 I HA 0.382 4.552 4.170 -0.000 0.000 0.289 184 I C -0.780 175.364 176.117 0.046 0.000 1.010 184 I CA -0.755 60.617 61.300 0.119 0.000 1.098 184 I CB 2.119 40.217 38.000 0.162 0.000 1.266 184 I HN 0.484 nan 8.210 nan 0.000 0.434 185 I N 5.968 126.635 120.570 0.162 0.000 2.330 185 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 185 I C 0.159 176.361 176.117 0.142 0.000 1.025 185 I CA -0.424 60.985 61.300 0.181 0.000 1.197 185 I CB 0.867 39.023 38.000 0.260 0.000 1.358 185 I HN 0.529 nan 8.210 nan 0.000 0.467 186 E N 6.456 126.755 120.200 0.165 0.000 2.313 186 E HA 0.123 4.473 4.350 -0.000 0.000 0.276 186 E C -0.246 176.381 176.600 0.046 0.000 1.031 186 E CA -0.276 56.209 56.400 0.142 0.000 0.857 186 E CB 1.009 30.825 29.700 0.193 0.000 1.040 186 E HN 0.588 nan 8.360 nan 0.000 0.408 187 D N 0.889 121.277 120.400 -0.020 0.000 2.734 187 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 187 D C 1.333 177.539 176.300 -0.156 0.000 1.459 187 D CA 1.653 55.604 54.000 -0.081 0.000 1.925 187 D CB -0.673 40.039 40.800 -0.146 0.000 1.370 187 D HN 0.415 nan 8.370 nan 0.000 0.511 188 M N 0.322 119.666 119.600 -0.427 0.000 2.349 188 M HA 0.067 4.547 4.480 -0.000 0.000 0.266 188 M C 2.406 178.314 176.300 -0.652 0.000 1.076 188 M CA 0.659 55.475 55.300 -0.806 0.000 1.126 188 M CB -0.493 31.099 32.600 -1.678 0.000 1.392 188 M HN 0.200 nan 8.290 nan 0.000 0.440 189 I N 1.089 121.481 120.570 -0.296 0.000 2.118 189 I HA -0.232 3.938 4.170 -0.000 0.000 0.241 189 I C -0.382 175.585 176.117 -0.251 0.000 1.070 189 I CA 2.006 63.256 61.300 -0.084 0.000 1.327 189 I CB -2.694 35.374 38.000 0.114 0.000 1.034 189 I HN 0.128 nan 8.210 nan 0.000 0.405 190 P HA -0.150 nan 4.420 nan 0.000 0.218 190 P C 1.634 178.669 177.300 -0.441 0.000 1.149 190 P CA 1.541 64.438 63.100 -0.339 0.000 0.817 190 P CB -0.148 31.287 31.700 -0.442 0.000 0.785 191 Y N -2.513 117.601 120.300 -0.309 0.000 2.220 191 Y HA -0.121 4.429 4.550 -0.000 0.000 0.291 191 Y C 2.313 178.060 175.900 -0.255 0.000 1.129 191 Y CA 0.648 58.510 58.100 -0.397 0.000 1.161 191 Y CB -0.957 37.357 38.460 -0.244 0.000 0.997 191 Y HN -0.048 nan 8.280 nan 0.000 0.522 192 W N -1.200 120.084 121.300 -0.026 0.000 2.402 192 W HA -0.219 4.441 4.660 -0.000 0.000 0.286 192 W C 2.309 178.701 176.519 -0.212 0.000 1.221 192 W CA 0.772 58.107 57.345 -0.017 0.000 1.257 192 W CB -1.389 28.124 29.460 0.087 0.000 1.120 192 W HN 0.179 nan 8.180 nan 0.000 0.551 193 Y N 1.248 121.288 120.300 -0.433 0.000 2.263 193 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 193 Y C 2.718 178.510 175.900 -0.180 0.000 1.130 193 Y CA 2.036 59.903 58.100 -0.388 0.000 1.179 193 Y CB -0.692 37.503 38.460 -0.442 0.000 0.998 193 Y HN -0.098 nan 8.280 nan 0.000 0.532 194 R N -1.044 119.254 120.500 -0.336 0.000 2.073 194 R HA -0.200 4.140 4.340 -0.000 0.000 0.234 194 R C 1.959 178.094 176.300 -0.274 0.000 1.134 194 R CA 2.275 58.111 56.100 -0.440 0.000 0.952 194 R CB -0.670 29.259 30.300 -0.618 0.000 0.850 194 R HN 0.488 nan 8.270 nan 0.000 0.433 195 Y N -1.570 118.737 120.300 0.013 0.000 2.365 195 Y HA 0.215 4.764 4.550 -0.000 0.000 0.293 195 Y C 0.957 176.869 175.900 0.020 0.000 1.119 195 Y CA -0.015 58.111 58.100 0.044 0.000 1.203 195 Y CB 0.486 39.022 38.460 0.128 0.000 1.026 195 Y HN 0.159 nan 8.280 nan 0.000 0.549 196 A N 0.087 123.007 122.820 0.167 0.000 3.355 196 A HA 0.325 4.644 4.320 -0.000 0.000 0.290 196 A C -2.085 175.552 177.584 0.088 0.000 0.973 196 A CA -1.117 50.979 52.037 0.097 0.000 0.933 196 A CB -0.115 18.941 19.000 0.094 0.000 1.138 196 A HN -0.037 nan 8.150 nan 0.000 0.490 197 P HA -0.253 nan 4.420 nan 0.000 0.216 197 P C 1.403 178.814 177.300 0.185 0.000 1.153 197 P CA 1.400 64.510 63.100 0.016 0.000 0.858 197 P CB 0.304 31.861 31.700 -0.239 0.000 0.789 198 Q N -0.861 118.979 119.800 0.066 0.000 2.020 198 Q HA -0.049 4.290 4.340 -0.000 0.000 0.198 198 Q C 2.483 178.462 176.000 -0.033 0.000 0.974 198 Q CA 1.011 56.835 55.803 0.035 0.000 0.829 198 Q CB -0.556 28.179 28.738 -0.004 0.000 0.894 198 Q HN 0.243 nan 8.270 nan 0.000 0.433 199 L N -0.155 120.986 121.223 -0.136 0.000 2.017 199 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 199 L C 2.373 178.942 176.870 -0.500 0.000 1.073 199 L CA 1.094 55.666 54.840 -0.447 0.000 0.745 199 L CB -0.409 41.288 42.059 -0.603 0.000 0.894 199 L HN 0.246 nan 8.230 nan 0.000 0.432 200 F N 0.575 120.357 119.950 -0.280 0.000 2.069 200 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 200 F C 2.700 178.516 175.800 0.026 0.000 1.113 200 F CA 2.005 59.958 58.000 -0.078 0.000 1.214 200 F CB -0.294 38.831 39.000 0.208 0.000 0.978 200 F HN -0.047 nan 8.300 nan 0.000 0.474 201 S N -0.291 115.508 115.700 0.164 0.000 2.370 201 S HA -0.289 4.181 4.470 -0.000 0.000 0.226 201 S C 1.982 176.568 174.600 -0.023 0.000 1.033 201 S CA 1.584 59.836 58.200 0.087 0.000 1.011 201 S CB -0.544 62.760 63.200 0.175 0.000 0.852 201 S HN 0.669 nan 8.310 nan 0.000 0.457 202 E N 0.067 120.241 120.200 -0.043 0.000 2.046 202 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 202 E C 1.715 178.352 176.600 0.061 0.000 0.982 202 E CA 0.819 57.219 56.400 0.000 0.000 0.800 202 E CB -0.329 29.369 29.700 -0.002 0.000 0.756 202 E HN 0.710 nan 8.360 nan 0.000 0.449 203 Y N 0.693 120.831 120.300 -0.270 0.000 2.114 203 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 203 Y C 2.598 178.422 175.900 -0.127 0.000 1.143 203 Y CA 0.520 58.386 58.100 -0.390 0.000 1.135 203 Y CB -0.005 37.825 38.460 -1.049 0.000 0.980 203 Y HN 0.132 nan 8.280 nan 0.000 0.499 204 L N -0.514 120.681 121.223 -0.047 0.000 2.079 204 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 204 L C 2.497 179.458 176.870 0.152 0.000 1.081 204 L CA 1.464 56.353 54.840 0.082 0.000 0.752 204 L CB -0.825 41.098 42.059 -0.228 0.000 0.896 204 L HN 0.319 nan 8.230 nan 0.000 0.433 205 G N -1.324 107.518 108.800 0.071 0.000 2.484 205 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.218 205 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.218 205 G C 1.605 176.543 174.900 0.063 0.000 1.130 205 G CA 0.594 45.732 45.100 0.063 0.000 0.784 205 G HN 0.499 nan 8.290 nan 0.000 0.543 206 A N 0.194 123.056 122.820 0.070 0.000 2.121 206 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 206 A C 1.483 178.951 177.584 -0.193 0.000 1.154 206 A CA 0.501 52.491 52.037 -0.078 0.000 0.679 206 A CB -0.347 18.556 19.000 -0.162 0.000 0.795 206 A HN 0.299 nan 8.150 nan 0.000 0.458 207 F N 0.189 120.118 119.950 -0.035 0.000 2.645 207 F HA 0.148 4.674 4.527 -0.000 0.000 0.300 207 F C 2.053 177.827 175.800 -0.043 0.000 1.115 207 F CA 0.060 58.031 58.000 -0.047 0.000 1.355 207 F CB -0.005 38.968 39.000 -0.044 0.000 1.026 207 F HN 0.321 nan 8.300 nan 0.000 0.536 208 R N -0.244 120.308 120.500 0.086 0.000 2.120 208 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 208 R C 0.533 176.846 176.300 0.021 0.000 1.123 208 R CA 1.877 58.006 56.100 0.048 0.000 0.975 208 R CB -0.528 29.785 30.300 0.022 0.000 0.866 208 R HN 0.141 nan 8.270 nan 0.000 0.446 209 D N 0.766 121.163 120.400 -0.004 0.000 2.349 209 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 209 D C 1.736 178.025 176.300 -0.019 0.000 1.016 209 D CA 0.932 54.919 54.000 -0.021 0.000 0.870 209 D CB 0.926 41.700 40.800 -0.045 0.000 0.917 209 D HN 0.367 nan 8.370 nan 0.000 0.524 210 V N -2.992 116.925 119.914 0.006 0.000 3.371 210 V HA 0.315 4.435 4.120 -0.000 0.000 0.246 210 V C 0.604 176.713 176.094 0.023 0.000 1.303 210 V CA -0.087 62.218 62.300 0.007 0.000 1.156 210 V CB 0.417 32.244 31.823 0.007 0.000 0.929 210 V HN -0.148 nan 8.190 nan 0.000 0.459 211 L N 2.036 123.295 121.223 0.059 0.000 2.354 211 L HA 0.826 5.166 4.340 -0.000 0.000 0.269 211 L C -0.120 176.763 176.870 0.021 0.000 1.005 211 L CA -0.164 54.691 54.840 0.025 0.000 0.819 211 L CB 2.154 44.217 42.059 0.007 0.000 1.311 211 L HN 0.405 nan 8.230 nan 0.000 0.423 212 S N 1.979 117.679 115.700 -0.001 0.000 2.677 212 S HA 0.705 5.175 4.470 -0.000 0.000 0.304 212 S C -0.684 173.928 174.600 0.019 0.000 1.108 212 S CA -0.865 57.339 58.200 0.007 0.000 0.944 212 S CB 1.987 65.182 63.200 -0.009 0.000 1.127 212 S HN 0.653 nan 8.310 nan 0.000 0.511 213 M N 2.550 122.171 119.600 0.034 0.000 2.113 213 M HA 0.341 4.821 4.480 -0.000 0.000 0.352 213 M C -1.037 175.297 176.300 0.056 0.000 1.170 213 M CA -0.337 54.999 55.300 0.060 0.000 1.053 213 M CB 0.719 33.356 32.600 0.063 0.000 1.601 213 M HN 0.773 nan 8.290 nan 0.000 0.459 214 D N 5.752 126.210 120.400 0.097 0.000 2.374 214 D HA 0.105 4.745 4.640 -0.000 0.000 0.240 214 D C 0.601 176.932 176.300 0.053 0.000 1.229 214 D CA -0.048 54.008 54.000 0.093 0.000 0.895 214 D CB 0.743 41.694 40.800 0.251 0.000 1.046 214 D HN 0.670 nan 8.370 nan 0.000 0.498 215 M N 3.797 123.396 119.600 -0.002 0.000 2.659 215 M HA -0.020 4.460 4.480 -0.000 0.000 0.243 215 M C 1.648 177.907 176.300 -0.069 0.000 1.111 215 M CA 0.125 55.416 55.300 -0.016 0.000 1.070 215 M CB -0.272 32.319 32.600 -0.014 0.000 1.525 215 M HN 0.510 nan 8.290 nan 0.000 0.517 216 L N -1.145 119.972 121.223 -0.176 0.000 2.131 216 L HA -0.145 4.194 4.340 -0.000 0.000 0.206 216 L C 1.389 178.093 176.870 -0.277 0.000 1.087 216 L CA 1.513 56.149 54.840 -0.340 0.000 0.767 216 L CB -0.023 41.627 42.059 -0.681 0.000 0.917 216 L HN 0.265 nan 8.230 nan 0.000 0.441 217 Y N -2.345 117.980 120.300 0.042 0.000 2.430 217 Y HA 0.225 4.775 4.550 -0.000 0.000 0.248 217 Y C 2.271 178.170 175.900 -0.002 0.000 1.108 217 Y CA 0.171 58.275 58.100 0.006 0.000 1.264 217 Y CB 0.168 38.617 38.460 -0.019 0.000 1.172 217 Y HN 0.098 nan 8.280 nan 0.000 0.520 218 A N 0.679 123.583 122.820 0.139 0.000 1.969 218 A HA -0.127 4.192 4.320 -0.000 0.000 0.218 218 A C 1.499 179.117 177.584 0.057 0.000 1.169 218 A CA 1.460 53.556 52.037 0.098 0.000 0.635 218 A CB -0.307 18.742 19.000 0.083 0.000 0.810 218 A HN 0.318 nan 8.150 nan 0.000 0.445 219 N N -0.566 118.161 118.700 0.044 0.000 2.235 219 N HA 0.286 5.026 4.740 -0.000 0.000 0.209 219 N C 0.997 176.520 175.510 0.022 0.000 1.122 219 N CA 0.775 53.839 53.050 0.023 0.000 0.845 219 N CB 0.577 39.072 38.487 0.013 0.000 1.004 219 N HN 0.445 nan 8.380 nan 0.000 0.499 220 A N 0.024 122.867 122.820 0.038 0.000 2.147 220 A HA 0.157 4.477 4.320 -0.000 0.000 0.211 220 A C 1.024 178.611 177.584 0.005 0.000 1.160 220 A CA 0.261 52.319 52.037 0.035 0.000 0.781 220 A CB 0.233 19.282 19.000 0.081 0.000 0.842 220 A HN 0.221 nan 8.150 nan 0.000 0.475 221 S N -1.476 114.219 115.700 -0.008 0.000 2.588 221 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 221 S C 0.707 175.294 174.600 -0.021 0.000 1.130 221 S CA 0.399 58.583 58.200 -0.027 0.000 0.855 221 S CB 1.421 64.590 63.200 -0.051 0.000 1.116 221 S HN 0.701 nan 8.310 nan 0.000 0.472 222 S N 1.373 117.059 115.700 -0.023 0.000 2.436 222 S HA -0.059 4.411 4.470 -0.000 0.000 0.228 222 S C 1.461 176.055 174.600 -0.011 0.000 1.014 222 S CA 0.671 58.860 58.200 -0.019 0.000 0.950 222 S CB -0.647 62.544 63.200 -0.014 0.000 0.784 222 S HN 0.769 nan 8.310 nan 0.000 0.504 223 Q N 0.462 120.260 119.800 -0.003 0.000 2.123 223 Q HA 0.215 4.555 4.340 -0.000 0.000 0.199 223 Q C 1.706 177.718 176.000 0.020 0.000 0.966 223 Q CA 1.124 56.938 55.803 0.017 0.000 0.845 223 Q CB -0.217 28.535 28.738 0.023 0.000 0.907 223 Q HN 0.558 nan 8.270 nan 0.000 0.439 224 L N 0.553 121.779 121.223 0.004 0.000 2.607 224 L HA 0.125 4.464 4.340 -0.000 0.000 0.228 224 L C 0.173 177.056 176.870 0.022 0.000 1.123 224 L CA -0.502 54.345 54.840 0.011 0.000 0.890 224 L CB 0.028 42.059 42.059 -0.046 0.000 1.103 224 L HN 0.073 nan 8.230 nan 0.000 0.468 225 D N 2.465 122.868 120.400 0.004 0.000 2.819 225 D HA -0.137 4.503 4.640 -0.000 0.000 0.236 225 D C 0.641 176.951 176.300 0.017 0.000 1.181 225 D CA 0.616 54.615 54.000 -0.002 0.000 0.855 225 D CB 0.286 41.064 40.800 -0.036 0.000 1.146 225 D HN 0.153 nan 8.370 nan 0.000 0.540 226 R N 1.902 122.425 120.500 0.039 0.000 3.627 226 R HA -0.191 4.149 4.340 -0.000 0.000 0.281 226 R C 0.841 177.213 176.300 0.119 0.000 1.140 226 R CA 0.804 56.944 56.100 0.066 0.000 0.761 226 R CB -2.226 28.097 30.300 0.038 0.000 1.181 226 R HN 0.502 nan 8.270 nan 0.000 0.472 227 G N -0.350 108.522 108.800 0.121 0.000 3.829 227 G HA2 0.333 4.293 3.960 -0.000 0.000 0.279 227 G HA3 0.333 4.293 3.960 -0.000 0.000 0.279 227 G C 0.013 175.021 174.900 0.179 0.000 1.008 227 G CA -0.106 45.091 45.100 0.162 0.000 0.840 227 G HN 0.065 nan 8.290 nan 0.000 0.474 228 V N 2.529 122.548 119.914 0.176 0.000 2.368 228 V HA 0.511 4.630 4.120 -0.000 0.000 0.266 228 V C -0.145 176.103 176.094 0.257 0.000 1.045 228 V CA -0.277 62.168 62.300 0.242 0.000 0.899 228 V CB 0.776 32.752 31.823 0.254 0.000 1.006 228 V HN 0.166 nan 8.190 nan 0.000 0.470 229 L N 6.333 127.723 121.223 0.279 0.000 2.354 229 L HA 0.816 5.156 4.340 -0.000 0.000 0.269 229 L C -0.058 176.854 176.870 0.070 0.000 1.005 229 L CA -0.887 54.052 54.840 0.164 0.000 0.819 229 L CB 2.159 44.304 42.059 0.142 0.000 1.311 229 L HN 0.717 nan 8.230 nan 0.000 0.423 230 R N 0.514 120.944 120.500 -0.116 0.000 2.837 230 R HA 0.692 5.032 4.340 -0.000 0.000 0.271 230 R C -0.971 175.243 176.300 -0.143 0.000 0.993 230 R CA -1.157 54.761 56.100 -0.304 0.000 0.931 230 R CB 1.780 31.596 30.300 -0.806 0.000 1.206 230 R HN 0.385 nan 8.270 nan 0.000 0.474 231 R N 1.702 122.134 120.500 -0.113 0.000 2.296 231 R HA 0.139 4.479 4.340 -0.000 0.000 0.323 231 R C 0.007 176.267 176.300 -0.067 0.000 1.067 231 R CA -0.258 55.807 56.100 -0.059 0.000 0.946 231 R CB 0.417 30.699 30.300 -0.031 0.000 0.991 231 R HN 0.601 nan 8.270 nan 0.000 0.448 232 V N 2.317 122.201 119.914 -0.050 0.000 3.083 232 V HA 0.708 4.828 4.120 -0.000 0.000 0.306 232 V C 0.727 176.797 176.094 -0.040 0.000 1.077 232 V CA -0.563 61.711 62.300 -0.044 0.000 1.073 232 V CB 0.949 32.753 31.823 -0.032 0.000 1.081 232 V HN 0.915 nan 8.190 nan 0.000 0.474 233 A N 0.000 122.798 122.820 -0.036 0.000 2.254 233 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 233 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 233 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 233 A HN 0.000 nan 8.150 nan 0.000 0.486