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 2bne_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTAD PXXXPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.568 177.584 -0.026 0.000 1.274 5 A CA 0.000 52.022 52.037 -0.024 0.000 0.836 5 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 6 K N 2.460 122.842 120.400 -0.031 0.000 2.139 6 K HA 0.703 5.023 4.320 0.000 0.000 0.243 6 K C -2.331 174.241 176.600 -0.047 0.000 0.983 6 K CA -1.990 54.278 56.287 -0.031 0.000 0.890 6 K CB 1.295 33.779 32.500 -0.026 0.000 1.090 6 K HN 0.506 nan 8.250 nan 0.000 0.445 7 P HA -0.009 nan 4.420 nan 0.000 0.270 7 P C 0.215 177.449 177.300 -0.109 0.000 1.223 7 P CA -0.149 62.914 63.100 -0.061 0.000 0.785 7 P CB 0.683 32.371 31.700 -0.019 0.000 0.923 8 V N 0.032 119.813 119.914 -0.221 0.000 3.650 8 V HA 0.088 4.208 4.120 0.000 0.000 0.271 8 V C 0.258 176.094 176.094 -0.430 0.000 1.281 8 V CA 0.785 62.856 62.300 -0.382 0.000 1.120 8 V CB -1.126 30.339 31.823 -0.596 0.000 0.856 8 V HN 0.467 nan 8.190 nan 0.000 0.443 9 Y N -0.808 119.482 120.300 -0.016 0.000 2.536 9 Y HA 0.445 4.995 4.550 0.000 0.000 0.347 9 Y C 1.033 176.928 175.900 -0.007 0.000 1.000 9 Y CA -0.973 57.120 58.100 -0.010 0.000 1.051 9 Y CB 2.185 40.636 38.460 -0.016 0.000 1.259 9 Y HN -0.257 nan 8.280 nan 0.000 0.468 10 K N 0.760 121.263 120.400 0.172 0.000 2.240 10 K HA 0.193 4.513 4.320 0.000 0.000 0.202 10 K C 0.297 176.939 176.600 0.071 0.000 1.053 10 K CA 0.240 56.581 56.287 0.090 0.000 0.973 10 K CB 0.768 33.307 32.500 0.065 0.000 0.924 10 K HN 0.445 nan 8.250 nan 0.000 0.477 11 R N 1.639 122.179 120.500 0.066 0.000 2.561 11 R HA 0.405 4.745 4.340 0.000 0.000 0.297 11 R C -1.303 174.996 176.300 -0.002 0.000 0.969 11 R CA -0.497 55.621 56.100 0.031 0.000 0.879 11 R CB 1.140 31.455 30.300 0.025 0.000 1.178 11 R HN 0.149 nan 8.270 nan 0.000 0.445 12 I N 0.691 121.248 120.570 -0.022 0.000 3.042 12 I HA 0.502 4.672 4.170 0.000 0.000 0.310 12 I C -1.581 174.513 176.117 -0.039 0.000 1.117 12 I CA -1.278 59.976 61.300 -0.077 0.000 1.003 12 I CB 2.306 40.244 38.000 -0.103 0.000 1.228 12 I HN 0.378 nan 8.210 nan 0.000 0.443 13 L N 5.183 126.380 121.223 -0.044 0.000 2.324 13 L HA 0.465 4.805 4.340 0.000 0.000 0.274 13 L C -1.174 175.701 176.870 0.009 0.000 1.012 13 L CA -0.662 54.172 54.840 -0.009 0.000 0.859 13 L CB 1.335 43.390 42.059 -0.006 0.000 1.224 13 L HN 0.678 nan 8.230 nan 0.000 0.429 14 L N 5.932 127.171 121.223 0.028 0.000 2.313 14 L HA 0.341 4.681 4.340 0.000 0.000 0.282 14 L C -0.098 176.812 176.870 0.067 0.000 1.092 14 L CA 0.412 55.293 54.840 0.070 0.000 0.831 14 L CB 0.457 42.560 42.059 0.075 0.000 1.159 14 L HN 0.466 nan 8.230 nan 0.000 0.442 15 K N 6.690 127.142 120.400 0.087 0.000 2.316 15 K HA 0.367 4.687 4.320 0.000 0.000 0.267 15 K C -1.492 175.133 176.600 0.042 0.000 1.025 15 K CA -0.432 55.888 56.287 0.055 0.000 0.896 15 K CB 0.522 33.054 32.500 0.053 0.000 1.124 15 K HN 0.700 nan 8.250 nan 0.000 0.451 16 L N 3.745 124.983 121.223 0.026 0.000 2.265 16 L HA 0.240 4.580 4.340 0.000 0.000 0.289 16 L C 0.605 177.471 176.870 -0.006 0.000 1.033 16 L CA -0.632 54.211 54.840 0.005 0.000 0.814 16 L CB 1.509 43.574 42.059 0.010 0.000 1.203 16 L HN 0.618 nan 8.230 nan 0.000 0.423 17 S N 1.322 117.009 115.700 -0.022 0.000 2.576 17 S HA 0.177 4.647 4.470 0.000 0.000 0.276 17 S C 1.294 175.884 174.600 -0.017 0.000 1.339 17 S CA -0.244 57.946 58.200 -0.016 0.000 1.039 17 S CB 1.567 64.751 63.200 -0.027 0.000 0.902 17 S HN 0.769 nan 8.310 nan 0.000 0.516 18 G N 1.100 109.895 108.800 -0.008 0.000 2.432 18 G HA2 -0.139 3.821 3.960 0.000 0.000 0.219 18 G HA3 -0.139 3.821 3.960 0.000 0.000 0.219 18 G C 0.977 175.863 174.900 -0.024 0.000 1.135 18 G CA 0.517 45.610 45.100 -0.012 0.000 0.767 18 G HN 0.755 nan 8.290 nan 0.000 0.550 19 E N 0.853 121.039 120.200 -0.024 0.000 2.268 19 E HA 0.115 4.465 4.350 0.000 0.000 0.195 19 E C 2.574 179.151 176.600 -0.039 0.000 0.995 19 E CA 0.778 57.160 56.400 -0.030 0.000 0.836 19 E CB -0.358 29.328 29.700 -0.024 0.000 0.763 19 E HN 0.390 nan 8.360 nan 0.000 0.491 20 A N 0.428 123.224 122.820 -0.041 0.000 2.121 20 A HA -0.063 4.257 4.320 0.000 0.000 0.218 20 A C 1.710 179.267 177.584 -0.045 0.000 1.154 20 A CA 0.781 52.790 52.037 -0.045 0.000 0.679 20 A CB -0.315 18.655 19.000 -0.050 0.000 0.795 20 A HN 0.240 nan 8.150 nan 0.000 0.458 21 L N -0.575 120.619 121.223 -0.048 0.000 2.628 21 L HA 0.109 4.449 4.340 0.000 0.000 0.229 21 L C 0.365 177.183 176.870 -0.086 0.000 1.137 21 L CA -0.193 54.612 54.840 -0.059 0.000 0.909 21 L CB -0.239 41.788 42.059 -0.053 0.000 1.137 21 L HN 0.420 nan 8.230 nan 0.000 0.470 22 Q N 0.317 120.065 119.800 -0.086 0.000 2.259 22 Q HA 0.351 4.691 4.340 0.000 0.000 0.246 22 Q C 0.664 176.592 176.000 -0.119 0.000 0.920 22 Q CA -0.167 55.563 55.803 -0.121 0.000 0.895 22 Q CB 1.783 30.469 28.738 -0.087 0.000 1.220 22 Q HN 0.242 nan 8.270 nan 0.000 0.439 23 G N 0.373 109.070 108.800 -0.172 0.000 2.546 23 G HA2 0.008 3.968 3.960 0.000 0.000 0.239 23 G HA3 0.008 3.968 3.960 0.000 0.000 0.239 23 G C 0.623 175.475 174.900 -0.080 0.000 1.476 23 G CA -0.156 44.866 45.100 -0.131 0.000 1.064 23 G HN 0.587 nan 8.290 nan 0.000 0.561 24 T N 0.461 114.983 114.554 -0.053 0.000 2.821 24 T HA -0.047 4.303 4.350 0.000 0.000 0.267 24 T C 2.147 176.854 174.700 0.011 0.000 1.046 24 T CA 1.372 63.462 62.100 -0.018 0.000 1.139 24 T CB -0.128 68.735 68.868 -0.007 0.000 0.871 24 T HN 0.398 nan 8.240 nan 0.000 0.454 25 E N 0.735 120.954 120.200 0.032 0.000 2.267 25 E HA -0.042 4.308 4.350 0.000 0.000 0.197 25 E C 1.658 178.361 176.600 0.170 0.000 0.998 25 E CA 0.766 57.256 56.400 0.150 0.000 0.830 25 E CB -0.647 29.259 29.700 0.344 0.000 0.751 25 E HN 0.636 nan 8.360 nan 0.000 0.491 26 G N 1.296 110.135 108.800 0.065 0.000 2.225 26 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 26 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 26 G C -0.071 174.909 174.900 0.133 0.000 1.060 26 G CA 0.635 45.770 45.100 0.058 0.000 0.833 26 G HN 0.313 nan 8.290 nan 0.000 0.498 27 F N -2.446 117.472 119.950 -0.055 0.000 2.741 27 F HA 0.746 5.273 4.527 0.000 0.000 0.313 27 F C 0.863 176.622 175.800 -0.068 0.000 1.153 27 F CA -0.020 57.936 58.000 -0.074 0.000 0.931 27 F CB 0.723 39.675 39.000 -0.080 0.000 1.335 27 F HN 1.662 nan 8.300 nan 0.000 0.460 28 G N 1.311 110.018 108.800 -0.155 0.000 2.591 28 G HA2 -0.198 3.762 3.960 0.000 0.000 0.278 28 G HA3 -0.198 3.762 3.960 0.000 0.000 0.278 28 G C -1.058 173.682 174.900 -0.268 0.000 1.293 28 G CA 0.086 45.015 45.100 -0.285 0.000 0.930 28 G HN 1.056 nan 8.290 nan 0.000 0.562 29 I N 0.356 120.781 120.570 -0.241 0.000 2.509 29 I HA 0.399 4.569 4.170 0.000 0.000 0.293 29 I C -0.934 175.075 176.117 -0.180 0.000 1.020 29 I CA -0.570 60.630 61.300 -0.166 0.000 1.088 29 I CB 2.090 40.031 38.000 -0.098 0.000 1.267 29 I HN 0.540 nan 8.210 nan 0.000 0.430 30 D N 4.488 124.801 120.400 -0.146 0.000 2.412 30 D HA 0.471 5.111 4.640 0.000 0.000 0.224 30 D C 0.874 177.126 176.300 -0.081 0.000 1.093 30 D CA -0.259 53.667 54.000 -0.124 0.000 0.850 30 D CB 1.814 42.543 40.800 -0.117 0.000 1.046 30 D HN 0.617 nan 8.370 nan 0.000 0.507 31 A N 3.356 126.134 122.820 -0.071 0.000 1.909 31 A HA -0.304 4.016 4.320 0.000 0.000 0.221 31 A C 2.255 179.815 177.584 -0.040 0.000 1.223 31 A CA 2.760 54.766 52.037 -0.051 0.000 0.658 31 A CB -1.221 17.753 19.000 -0.042 0.000 0.831 31 A HN 0.712 nan 8.150 nan 0.000 0.462 32 S N 0.091 115.768 115.700 -0.037 0.000 2.374 32 S HA -0.212 4.258 4.470 0.000 0.000 0.227 32 S C 1.883 176.469 174.600 -0.023 0.000 1.037 32 S CA 1.780 59.964 58.200 -0.026 0.000 1.024 32 S CB -0.917 62.269 63.200 -0.025 0.000 0.861 32 S HN 0.521 nan 8.310 nan 0.000 0.456 33 I N 0.587 121.139 120.570 -0.030 0.000 2.252 33 I HA -0.110 4.060 4.170 0.000 0.000 0.245 33 I C 2.476 178.581 176.117 -0.019 0.000 1.102 33 I CA 0.856 62.142 61.300 -0.024 0.000 1.385 33 I CB -0.421 37.559 38.000 -0.034 0.000 1.064 33 I HN 0.260 nan 8.210 nan 0.000 0.414 34 L N 0.634 121.840 121.223 -0.029 0.000 2.046 34 L HA -0.251 4.089 4.340 0.000 0.000 0.208 34 L C 2.037 178.895 176.870 -0.021 0.000 1.077 34 L CA 1.927 56.750 54.840 -0.028 0.000 0.747 34 L CB -0.898 41.137 42.059 -0.039 0.000 0.896 34 L HN 0.197 nan 8.230 nan 0.000 0.432 35 D N -1.288 119.100 120.400 -0.020 0.000 2.144 35 D HA -0.176 4.464 4.640 0.000 0.000 0.199 35 D C 2.355 178.655 176.300 -0.001 0.000 0.984 35 D CA 0.702 54.694 54.000 -0.013 0.000 0.834 35 D CB -0.055 40.737 40.800 -0.012 0.000 0.955 35 D HN 0.180 nan 8.370 nan 0.000 0.465 36 R N -0.013 120.488 120.500 0.002 0.000 2.073 36 R HA -0.040 4.300 4.340 0.000 0.000 0.229 36 R C 1.932 178.245 176.300 0.020 0.000 1.120 36 R CA 0.634 56.742 56.100 0.013 0.000 0.967 36 R CB -0.061 30.247 30.300 0.013 0.000 0.862 36 R HN 0.100 nan 8.270 nan 0.000 0.436 37 M N 0.328 119.938 119.600 0.017 0.000 2.159 37 M HA -0.085 4.395 4.480 0.000 0.000 0.263 37 M C 2.385 178.699 176.300 0.024 0.000 1.063 37 M CA 1.564 56.880 55.300 0.027 0.000 1.110 37 M CB -1.264 31.349 32.600 0.020 0.000 1.374 37 M HN 0.169 nan 8.290 nan 0.000 0.411 38 A N -0.233 122.593 122.820 0.011 0.000 1.933 38 A HA -0.178 4.142 4.320 0.000 0.000 0.218 38 A C 2.167 179.765 177.584 0.023 0.000 1.175 38 A CA 1.285 53.327 52.037 0.009 0.000 0.628 38 A CB -0.485 18.511 19.000 -0.007 0.000 0.814 38 A HN 0.472 nan 8.150 nan 0.000 0.444 39 Q N -0.188 119.627 119.800 0.026 0.000 2.079 39 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 39 Q C 1.882 177.903 176.000 0.035 0.000 0.974 39 Q CA 1.605 57.428 55.803 0.033 0.000 0.840 39 Q CB -0.353 28.404 28.738 0.032 0.000 0.898 39 Q HN 0.811 nan 8.270 nan 0.000 0.430 40 E N 0.160 120.381 120.200 0.036 0.000 2.107 40 E HA -0.074 4.276 4.350 0.000 0.000 0.191 40 E C 2.104 178.726 176.600 0.037 0.000 0.982 40 E CA 0.543 56.967 56.400 0.039 0.000 0.809 40 E CB -0.000 29.731 29.700 0.052 0.000 0.756 40 E HN 0.319 nan 8.360 nan 0.000 0.459 41 I N 1.272 121.864 120.570 0.037 0.000 2.353 41 I HA -0.233 3.937 4.170 0.000 0.000 0.248 41 I C 2.596 178.733 176.117 0.034 0.000 1.119 41 I CA 0.868 62.189 61.300 0.035 0.000 1.417 41 I CB -0.152 37.867 38.000 0.032 0.000 1.078 41 I HN 0.019 nan 8.210 nan 0.000 0.421 42 K N 1.426 121.848 120.400 0.037 0.000 2.044 42 K HA -0.297 4.023 4.320 0.000 0.000 0.210 42 K C 2.080 178.702 176.600 0.037 0.000 1.049 42 K CA 2.106 58.418 56.287 0.043 0.000 0.927 42 K CB -0.131 32.399 32.500 0.051 0.000 0.713 42 K HN 0.289 nan 8.250 nan 0.000 0.443 43 E N 0.516 120.735 120.200 0.032 0.000 2.085 43 E HA -0.204 4.146 4.350 0.000 0.000 0.194 43 E C 2.029 178.642 176.600 0.022 0.000 0.994 43 E CA 1.271 57.687 56.400 0.026 0.000 0.801 43 E CB -0.081 29.633 29.700 0.023 0.000 0.743 43 E HN 0.371 nan 8.360 nan 0.000 0.453 44 L N 0.238 121.475 121.223 0.023 0.000 2.046 44 L HA -0.164 4.176 4.340 0.000 0.000 0.208 44 L C 2.587 179.471 176.870 0.024 0.000 1.077 44 L CA 0.769 55.622 54.840 0.021 0.000 0.747 44 L CB -0.517 41.555 42.059 0.022 0.000 0.896 44 L HN 0.113 nan 8.230 nan 0.000 0.432 45 V N 0.249 120.179 119.914 0.026 0.000 2.332 45 V HA -0.292 3.828 4.120 0.000 0.000 0.248 45 V C 2.383 178.491 176.094 0.023 0.000 1.055 45 V CA 1.967 64.283 62.300 0.027 0.000 1.038 45 V CB -0.545 31.298 31.823 0.032 0.000 0.651 45 V HN 0.487 nan 8.190 nan 0.000 0.450 46 E N -0.103 120.112 120.200 0.024 0.000 2.153 46 E HA -0.143 4.207 4.350 0.000 0.000 0.194 46 E C 1.952 178.561 176.600 0.015 0.000 0.988 46 E CA 0.881 57.293 56.400 0.020 0.000 0.811 46 E CB -0.172 29.541 29.700 0.020 0.000 0.746 46 E HN 0.505 nan 8.360 nan 0.000 0.466 47 L N -0.086 121.145 121.223 0.015 0.000 2.610 47 L HA 0.059 4.399 4.340 0.000 0.000 0.232 47 L C 1.351 178.228 176.870 0.012 0.000 1.149 47 L CA 0.407 55.254 54.840 0.011 0.000 0.872 47 L CB -0.175 41.890 42.059 0.010 0.000 0.992 47 L HN 0.337 nan 8.230 nan 0.000 0.447 48 G N 0.442 109.251 108.800 0.015 0.000 2.179 48 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 48 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 48 G C 0.293 175.205 174.900 0.020 0.000 0.977 48 G CA -0.198 44.911 45.100 0.015 0.000 0.641 48 G HN 0.305 nan 8.290 nan 0.000 0.533 49 I N 1.526 122.111 120.570 0.025 0.000 2.416 49 I HA 0.199 4.369 4.170 0.000 0.000 0.288 49 I C 0.834 176.967 176.117 0.028 0.000 1.051 49 I CA -0.240 61.081 61.300 0.035 0.000 1.375 49 I CB 0.887 38.913 38.000 0.043 0.000 1.407 49 I HN 0.170 nan 8.210 nan 0.000 0.516 50 Q N 5.671 125.487 119.800 0.027 0.000 2.288 50 Q HA 0.409 4.749 4.340 0.000 0.000 0.258 50 Q C -0.976 175.035 176.000 0.017 0.000 0.957 50 Q CA -0.457 55.356 55.803 0.018 0.000 0.919 50 Q CB 1.818 30.563 28.738 0.012 0.000 1.185 50 Q HN 0.435 nan 8.270 nan 0.000 0.408 51 V N 1.657 121.581 119.914 0.017 0.000 2.409 51 V HA 0.616 4.736 4.120 0.000 0.000 0.291 51 V C 0.285 176.389 176.094 0.017 0.000 1.020 51 V CA -0.847 61.462 62.300 0.016 0.000 0.848 51 V CB 1.682 33.518 31.823 0.021 0.000 0.990 51 V HN 0.865 nan 8.190 nan 0.000 0.430 52 G N 3.044 111.854 108.800 0.016 0.000 2.415 52 G HA2 0.641 4.601 3.960 0.000 0.000 0.327 52 G HA3 0.641 4.601 3.960 0.000 0.000 0.327 52 G C -1.144 173.767 174.900 0.018 0.000 1.182 52 G CA -0.519 44.593 45.100 0.020 0.000 0.924 52 G HN 0.568 nan 8.290 nan 0.000 0.470 53 V N 2.487 122.411 119.914 0.016 0.000 2.444 53 V HA 0.381 4.501 4.120 0.000 0.000 0.294 53 V C -0.277 175.819 176.094 0.005 0.000 1.022 53 V CA -0.771 61.538 62.300 0.015 0.000 0.850 53 V CB 1.658 33.490 31.823 0.016 0.000 0.992 53 V HN 0.525 nan 8.190 nan 0.000 0.426 54 V N 6.462 126.379 119.914 0.004 0.000 2.370 54 V HA 0.497 4.617 4.120 0.000 0.000 0.283 54 V C -0.138 175.957 176.094 0.003 0.000 1.023 54 V CA -0.344 61.951 62.300 -0.007 0.000 0.857 54 V CB 1.663 33.478 31.823 -0.012 0.000 0.985 54 V HN 0.772 nan 8.190 nan 0.000 0.443 55 I N 3.850 124.420 120.570 -0.002 0.000 2.460 55 I HA 0.780 4.950 4.170 0.000 0.000 0.298 55 I C 0.917 177.038 176.117 0.007 0.000 0.989 55 I CA -0.067 61.234 61.300 0.002 0.000 1.173 55 I CB 1.650 39.648 38.000 -0.002 0.000 1.338 55 I HN 0.681 nan 8.210 nan 0.000 0.456 56 G N 3.198 112.003 108.800 0.009 0.000 2.535 56 G HA2 0.462 4.422 3.960 0.000 0.000 0.282 56 G HA3 0.462 4.422 3.960 0.000 0.000 0.282 56 G C 0.400 175.313 174.900 0.021 0.000 1.350 56 G CA 0.014 45.124 45.100 0.017 0.000 1.039 56 G HN 0.887 nan 8.290 nan 0.000 0.509 57 G N -2.158 106.662 108.800 0.033 0.000 3.738 57 G HA2 0.310 4.270 3.960 0.000 0.000 0.241 57 G HA3 0.310 4.270 3.960 0.000 0.000 0.241 57 G C 1.253 176.180 174.900 0.046 0.000 1.068 57 G CA 1.095 46.223 45.100 0.047 0.000 0.899 57 G HN 1.047 nan 8.290 nan 0.000 0.519 58 G N 2.059 110.879 108.800 0.034 0.000 2.564 58 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 58 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 58 G C 1.410 176.307 174.900 -0.006 0.000 1.124 58 G CA 1.199 46.314 45.100 0.025 0.000 0.764 58 G HN 0.541 nan 8.290 nan 0.000 0.550 59 N N 0.113 118.803 118.700 -0.017 0.000 2.461 59 N HA 0.069 4.809 4.740 0.000 0.000 0.188 59 N C 1.505 176.973 175.510 -0.071 0.000 1.134 59 N CA 0.434 53.463 53.050 -0.035 0.000 0.878 59 N CB 0.053 38.516 38.487 -0.040 0.000 0.972 59 N HN 0.428 nan 8.380 nan 0.000 0.456 60 L N -2.057 119.102 121.223 -0.107 0.000 2.775 60 L HA 0.442 4.782 4.340 0.000 0.000 0.175 60 L C -0.385 176.127 176.870 -0.596 0.000 1.110 60 L CA 0.170 54.829 54.840 -0.302 0.000 0.862 60 L CB 0.206 42.194 42.059 -0.119 0.000 1.381 60 L HN -0.150 nan 8.230 nan 0.000 0.499 61 F N -0.175 119.793 119.950 0.030 0.000 2.591 61 F HA 0.528 5.055 4.527 0.000 0.000 0.309 61 F C -0.463 175.346 175.800 0.016 0.000 1.098 61 F CA -0.644 57.368 58.000 0.021 0.000 0.937 61 F CB 2.002 41.013 39.000 0.018 0.000 1.250 61 F HN -0.228 nan 8.300 nan 0.000 0.447 62 R N 0.850 121.482 120.500 0.220 0.000 2.476 62 R HA 0.370 4.710 4.340 0.000 0.000 0.305 62 R C 0.882 177.244 176.300 0.103 0.000 0.965 62 R CA -0.581 55.593 56.100 0.123 0.000 0.867 62 R CB 1.813 32.160 30.300 0.078 0.000 1.176 62 R HN 0.933 nan 8.270 nan 0.000 0.447 63 G N 2.036 110.873 108.800 0.061 0.000 2.491 63 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 63 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 63 G C 1.374 176.284 174.900 0.015 0.000 1.180 63 G CA 1.224 46.329 45.100 0.009 0.000 0.774 63 G HN 0.659 nan 8.290 nan 0.000 0.562 64 A N 0.839 123.677 122.820 0.029 0.000 1.892 64 A HA 0.042 4.362 4.320 0.000 0.000 0.218 64 A C 2.760 180.367 177.584 0.038 0.000 1.188 64 A CA 2.439 54.499 52.037 0.037 0.000 0.631 64 A CB -1.249 17.776 19.000 0.043 0.000 0.822 64 A HN 0.699 nan 8.150 nan 0.000 0.447 65 G N -0.478 108.350 108.800 0.047 0.000 2.422 65 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 65 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 65 G C 1.541 176.474 174.900 0.055 0.000 1.146 65 G CA 1.063 46.193 45.100 0.051 0.000 0.769 65 G HN 0.455 nan 8.290 nan 0.000 0.547 66 L N 0.550 121.810 121.223 0.062 0.000 2.156 66 L HA 0.046 4.386 4.340 0.000 0.000 0.208 66 L C 3.357 180.238 176.870 0.018 0.000 1.095 66 L CA 0.784 55.653 54.840 0.048 0.000 0.770 66 L CB -0.308 41.768 42.059 0.028 0.000 0.914 66 L HN 0.290 nan 8.230 nan 0.000 0.439 67 A N 0.360 123.187 122.820 0.013 0.000 1.877 67 A HA -0.214 4.106 4.320 0.000 0.000 0.216 67 A C 2.311 179.905 177.584 0.016 0.000 1.186 67 A CA 1.598 53.641 52.037 0.010 0.000 0.620 67 A CB -0.341 18.671 19.000 0.019 0.000 0.822 67 A HN 0.303 nan 8.150 nan 0.000 0.443 68 K N -0.228 120.185 120.400 0.021 0.000 2.152 68 K HA -0.102 4.218 4.320 0.000 0.000 0.206 68 K C 1.986 178.595 176.600 0.015 0.000 1.048 68 K CA 1.137 57.435 56.287 0.019 0.000 0.933 68 K CB -0.323 32.189 32.500 0.020 0.000 0.721 68 K HN 0.450 nan 8.250 nan 0.000 0.447 69 A N 0.153 122.984 122.820 0.018 0.000 2.209 69 A HA 0.095 4.415 4.320 0.000 0.000 0.212 69 A C 1.549 179.139 177.584 0.010 0.000 1.158 69 A CA 1.281 53.328 52.037 0.016 0.000 0.742 69 A CB -0.245 18.769 19.000 0.024 0.000 0.790 69 A HN 0.475 nan 8.150 nan 0.000 0.472 70 G N -2.108 106.696 108.800 0.007 0.000 2.284 70 G HA2 -0.190 3.770 3.960 0.000 0.000 0.201 70 G HA3 -0.190 3.770 3.960 0.000 0.000 0.201 70 G C 0.305 175.202 174.900 -0.004 0.000 0.998 70 G CA 0.078 45.179 45.100 0.002 0.000 0.651 70 G HN 0.481 nan 8.290 nan 0.000 0.489 71 M N 1.706 121.300 119.600 -0.009 0.000 2.240 71 M HA 0.349 4.829 4.480 0.000 0.000 0.333 71 M C 0.079 176.361 176.300 -0.029 0.000 1.110 71 M CA -0.354 54.931 55.300 -0.025 0.000 1.173 71 M CB 0.213 32.790 32.600 -0.038 0.000 1.458 71 M HN 0.148 nan 8.290 nan 0.000 0.458 72 N N 2.687 121.362 118.700 -0.041 0.000 2.454 72 N HA -0.045 4.695 4.740 0.000 0.000 0.260 72 N C 0.536 176.001 175.510 -0.074 0.000 1.218 72 N CA 0.111 53.135 53.050 -0.044 0.000 0.904 72 N CB 0.903 39.357 38.487 -0.054 0.000 1.065 72 N HN 0.559 nan 8.380 nan 0.000 0.462 73 R N 2.990 123.463 120.500 -0.044 0.000 2.103 73 R HA -0.109 4.231 4.340 0.000 0.000 0.242 73 R C 1.434 177.583 176.300 -0.251 0.000 1.142 73 R CA 1.444 57.495 56.100 -0.083 0.000 0.960 73 R CB -0.845 29.484 30.300 0.049 0.000 0.858 73 R HN 0.495 nan 8.270 nan 0.000 0.439 74 V N -0.354 119.386 119.914 -0.290 0.000 2.343 74 V HA -0.219 3.901 4.120 0.000 0.000 0.247 74 V C 2.319 178.035 176.094 -0.630 0.000 1.051 74 V CA 1.851 63.855 62.300 -0.494 0.000 1.036 74 V CB -0.409 31.188 31.823 -0.378 0.000 0.654 74 V HN 0.198 nan 8.190 nan 0.000 0.451 75 V N 0.884 120.551 119.914 -0.413 0.000 2.515 75 V HA -0.130 3.990 4.120 0.000 0.000 0.250 75 V C 2.602 178.569 176.094 -0.212 0.000 1.058 75 V CA 1.951 64.062 62.300 -0.315 0.000 1.064 75 V CB -1.353 30.373 31.823 -0.163 0.000 0.675 75 V HN 0.606 nan 8.190 nan 0.000 0.461 76 G N -0.317 108.371 108.800 -0.187 0.000 2.418 76 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 76 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 76 G C 1.247 176.082 174.900 -0.108 0.000 1.158 76 G CA 0.931 45.953 45.100 -0.131 0.000 0.771 76 G HN 0.482 nan 8.290 nan 0.000 0.545 77 D N -0.133 120.172 120.400 -0.157 0.000 2.178 77 D HA -0.022 4.618 4.640 0.000 0.000 0.202 77 D C 2.049 178.366 176.300 0.028 0.000 0.974 77 D CA 0.622 54.565 54.000 -0.094 0.000 0.841 77 D CB -0.339 40.341 40.800 -0.200 0.000 0.953 77 D HN 0.535 nan 8.370 nan 0.000 0.478 78 H N -0.463 118.543 119.070 -0.106 0.000 2.389 78 H HA 0.017 4.573 4.556 0.000 0.000 0.299 78 H C 2.141 177.419 175.328 -0.084 0.000 1.081 78 H CA 0.559 56.556 56.048 -0.084 0.000 1.345 78 H CB 0.171 29.883 29.762 -0.083 0.000 1.393 78 H HN 0.077 nan 8.280 nan 0.000 0.520 79 M N -0.107 119.495 119.600 0.003 0.000 2.132 79 M HA -0.097 4.383 4.480 0.000 0.000 0.263 79 M C 2.730 179.020 176.300 -0.017 0.000 1.065 79 M CA 1.396 56.627 55.300 -0.115 0.000 1.122 79 M CB -0.154 32.236 32.600 -0.350 0.000 1.365 79 M HN 0.350 nan 8.290 nan 0.000 0.411 80 G N 0.169 108.990 108.800 0.034 0.000 2.446 80 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 80 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 80 G C 1.521 176.471 174.900 0.084 0.000 1.168 80 G CA 0.765 45.928 45.100 0.105 0.000 0.771 80 G HN 0.340 nan 8.290 nan 0.000 0.551 81 M N -0.105 119.529 119.600 0.057 0.000 2.117 81 M HA 0.055 4.535 4.480 0.000 0.000 0.262 81 M C 2.608 178.927 176.300 0.031 0.000 1.065 81 M CA 1.015 56.337 55.300 0.037 0.000 1.114 81 M CB -0.399 32.212 32.600 0.019 0.000 1.361 81 M HN 0.144 nan 8.290 nan 0.000 0.408 82 L N -0.214 121.026 121.223 0.029 0.000 2.079 82 L HA -0.207 4.133 4.340 0.000 0.000 0.210 82 L C 2.805 179.712 176.870 0.062 0.000 1.081 82 L CA 1.199 56.055 54.840 0.027 0.000 0.752 82 L CB -0.868 41.198 42.059 0.012 0.000 0.896 82 L HN 0.322 nan 8.230 nan 0.000 0.433 83 A N 0.153 123.039 122.820 0.110 0.000 1.940 83 A HA -0.246 4.074 4.320 0.000 0.000 0.219 83 A C 2.413 180.045 177.584 0.079 0.000 1.176 83 A CA 2.316 54.441 52.037 0.146 0.000 0.631 83 A CB -0.933 18.205 19.000 0.231 0.000 0.814 83 A HN 0.552 nan 8.150 nan 0.000 0.446 84 T N -2.853 111.736 114.554 0.059 0.000 2.915 84 T HA -0.070 4.280 4.350 0.000 0.000 0.269 84 T C 1.631 176.342 174.700 0.020 0.000 1.071 84 T CA 1.450 63.569 62.100 0.032 0.000 1.132 84 T CB -0.613 68.269 68.868 0.023 0.000 0.878 84 T HN 0.078 nan 8.240 nan 0.000 0.479 85 V N 1.537 121.464 119.914 0.021 0.000 2.427 85 V HA -0.068 4.052 4.120 0.000 0.000 0.248 85 V C 2.768 178.869 176.094 0.012 0.000 1.051 85 V CA 1.802 64.109 62.300 0.012 0.000 1.048 85 V CB -0.700 31.129 31.823 0.010 0.000 0.666 85 V HN 0.493 nan 8.190 nan 0.000 0.456 86 M N -0.027 119.589 119.600 0.026 0.000 2.117 86 M HA -0.145 4.335 4.480 0.000 0.000 0.262 86 M C 2.137 178.441 176.300 0.006 0.000 1.065 86 M CA 1.643 56.958 55.300 0.023 0.000 1.114 86 M CB -0.621 32.007 32.600 0.048 0.000 1.361 86 M HN 0.360 nan 8.290 nan 0.000 0.408 87 N N 0.611 119.315 118.700 0.006 0.000 2.142 87 N HA -0.071 4.669 4.740 0.000 0.000 0.186 87 N C 1.866 177.365 175.510 -0.019 0.000 1.023 87 N CA 1.644 54.688 53.050 -0.009 0.000 0.852 87 N CB -0.760 37.724 38.487 -0.005 0.000 0.998 87 N HN 0.425 nan 8.380 nan 0.000 0.424 88 G N 1.413 110.205 108.800 -0.014 0.000 2.442 88 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 88 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 88 G C 1.577 176.452 174.900 -0.041 0.000 1.141 88 G CA 0.425 45.511 45.100 -0.023 0.000 0.763 88 G HN 0.154 nan 8.290 nan 0.000 0.554 89 L N 1.263 122.467 121.223 -0.032 0.000 1.994 89 L HA 0.101 4.441 4.340 0.000 0.000 0.208 89 L C 3.235 180.069 176.870 -0.061 0.000 1.071 89 L CA 1.930 56.744 54.840 -0.043 0.000 0.745 89 L CB -0.972 41.075 42.059 -0.020 0.000 0.892 89 L HN 0.277 nan 8.230 nan 0.000 0.431 90 A N -1.572 121.220 122.820 -0.047 0.000 1.933 90 A HA -0.256 4.064 4.320 0.000 0.000 0.218 90 A C 2.277 179.819 177.584 -0.069 0.000 1.175 90 A CA 2.056 54.061 52.037 -0.053 0.000 0.628 90 A CB -0.572 18.403 19.000 -0.042 0.000 0.814 90 A HN 0.438 nan 8.150 nan 0.000 0.444 91 M N -0.188 119.372 119.600 -0.066 0.000 2.132 91 M HA -0.061 4.420 4.480 0.000 0.000 0.263 91 M C 2.085 178.317 176.300 -0.113 0.000 1.065 91 M CA 1.882 57.140 55.300 -0.069 0.000 1.122 91 M CB -0.571 32.001 32.600 -0.048 0.000 1.365 91 M HN 0.448 nan 8.290 nan 0.000 0.411 92 R N -0.419 119.990 120.500 -0.152 0.000 2.083 92 R HA -0.216 4.124 4.340 0.000 0.000 0.237 92 R C 1.854 177.902 176.300 -0.421 0.000 1.137 92 R CA 2.321 58.247 56.100 -0.289 0.000 0.951 92 R CB -0.732 29.390 30.300 -0.297 0.000 0.851 92 R HN 0.494 nan 8.270 nan 0.000 0.434 93 D N -0.283 119.953 120.400 -0.273 0.000 2.123 93 D HA -0.129 4.511 4.640 0.000 0.000 0.196 93 D C 1.742 177.964 176.300 -0.130 0.000 0.992 93 D CA 1.683 55.569 54.000 -0.191 0.000 0.833 93 D CB -0.059 40.684 40.800 -0.094 0.000 0.954 93 D HN 0.392 nan 8.370 nan 0.000 0.455 94 A N -0.138 122.616 122.820 -0.109 0.000 1.940 94 A HA -0.135 4.185 4.320 0.000 0.000 0.219 94 A C 2.035 179.574 177.584 -0.074 0.000 1.176 94 A CA 0.951 52.942 52.037 -0.077 0.000 0.631 94 A CB -0.635 18.330 19.000 -0.058 0.000 0.814 94 A HN 0.299 nan 8.150 nan 0.000 0.446 95 L N -0.528 120.640 121.223 -0.091 0.000 2.027 95 L HA -0.132 4.208 4.340 0.000 0.000 0.206 95 L C 2.294 179.174 176.870 0.017 0.000 1.074 95 L CA 2.070 56.885 54.840 -0.043 0.000 0.745 95 L CB -1.632 40.396 42.059 -0.052 0.000 0.898 95 L HN 0.581 nan 8.230 nan 0.000 0.433 96 H N -1.159 117.853 119.070 -0.098 0.000 2.353 96 H HA -0.092 4.464 4.556 0.000 0.000 0.300 96 H C 2.109 177.252 175.328 -0.308 0.000 1.090 96 H CA 0.839 56.801 56.048 -0.143 0.000 1.327 96 H CB 0.178 29.880 29.762 -0.100 0.000 1.383 96 H HN 0.247 nan 8.280 nan 0.000 0.508 97 R N 0.383 120.790 120.500 -0.155 0.000 2.280 97 R HA 0.031 4.371 4.340 0.000 0.000 0.207 97 R C 1.697 177.709 176.300 -0.479 0.000 1.043 97 R CA 0.598 56.497 56.100 -0.335 0.000 1.006 97 R CB 0.284 30.488 30.300 -0.161 0.000 0.885 97 R HN 0.208 nan 8.270 nan 0.000 0.467 98 A N -0.389 122.263 122.820 -0.280 0.000 2.345 98 A HA 0.089 4.409 4.320 0.000 0.000 0.225 98 A C -0.491 177.096 177.584 0.005 0.000 1.243 98 A CA -0.375 51.599 52.037 -0.104 0.000 0.875 98 A CB -0.093 18.902 19.000 -0.007 0.000 0.929 98 A HN 0.427 nan 8.150 nan 0.000 0.502 99 Y N -2.518 117.812 120.300 0.050 0.000 3.305 99 Y HA -0.171 4.379 4.550 -0.000 0.000 0.209 99 Y C -0.180 175.744 175.900 0.040 0.000 1.354 99 Y CA 0.235 58.356 58.100 0.035 0.000 1.392 99 Y CB -2.527 35.943 38.460 0.017 0.000 1.446 99 Y HN 0.098 nan 8.280 nan 0.000 0.553 100 V N 0.780 120.762 119.914 0.114 0.000 2.448 100 V HA 0.276 4.396 4.120 0.000 0.000 0.295 100 V C 0.336 176.508 176.094 0.131 0.000 1.025 100 V CA -1.381 60.984 62.300 0.108 0.000 0.859 100 V CB 1.906 33.777 31.823 0.080 0.000 0.988 100 V HN 0.367 nan 8.190 nan 0.000 0.431 101 N N 3.130 121.886 118.700 0.093 0.000 2.452 101 N HA 0.521 5.261 4.740 0.000 0.000 0.266 101 N C -0.209 175.374 175.510 0.121 0.000 1.209 101 N CA 0.202 53.301 53.050 0.083 0.000 0.929 101 N CB 0.778 39.289 38.487 0.041 0.000 1.063 101 N HN 0.936 nan 8.380 nan 0.000 0.472 102 A N 2.192 125.141 122.820 0.214 0.000 2.549 102 A HA 0.724 5.044 4.320 0.000 0.000 0.297 102 A C -0.979 176.727 177.584 0.202 0.000 1.061 102 A CA -0.684 51.452 52.037 0.165 0.000 0.690 102 A CB 1.595 20.642 19.000 0.079 0.000 1.287 102 A HN 0.617 nan 8.150 nan 0.000 0.402 103 R N 0.860 121.416 120.500 0.093 0.000 2.561 103 R HA 0.665 5.005 4.340 0.000 0.000 0.297 103 R C -1.798 174.526 176.300 0.039 0.000 0.969 103 R CA -0.584 55.561 56.100 0.075 0.000 0.879 103 R CB 1.358 31.691 30.300 0.055 0.000 1.178 103 R HN 0.818 nan 8.270 nan 0.000 0.445 104 L N 4.915 126.154 121.223 0.028 0.000 2.264 104 L HA 0.566 4.906 4.340 0.000 0.000 0.289 104 L C -1.010 175.883 176.870 0.039 0.000 1.044 104 L CA 0.178 55.028 54.840 0.016 0.000 0.807 104 L CB 0.940 42.995 42.059 -0.008 0.000 1.192 104 L HN 0.742 nan 8.230 nan 0.000 0.425 105 M N 3.249 122.885 119.600 0.060 0.000 2.644 105 M HA 0.505 4.985 4.480 0.000 0.000 0.316 105 M C -0.438 175.913 176.300 0.085 0.000 1.200 105 M CA -0.544 54.814 55.300 0.096 0.000 0.944 105 M CB 2.192 34.902 32.600 0.183 0.000 1.691 105 M HN 0.654 nan 8.290 nan 0.000 0.471 106 S N -0.104 115.655 115.700 0.097 0.000 2.547 106 S HA 0.656 5.126 4.470 0.000 0.000 0.281 106 S C 0.239 174.893 174.600 0.090 0.000 1.118 106 S CA -0.386 57.851 58.200 0.061 0.000 0.947 106 S CB 1.772 64.990 63.200 0.030 0.000 1.053 106 S HN 0.761 nan 8.310 nan 0.000 0.482 107 A N 4.300 127.144 122.820 0.039 0.000 2.119 107 A HA 0.345 4.665 4.320 0.000 0.000 0.217 107 A C 0.611 178.206 177.584 0.019 0.000 1.153 107 A CA 0.657 52.719 52.037 0.041 0.000 0.692 107 A CB -0.334 18.639 19.000 -0.045 0.000 0.799 107 A HN 0.765 nan 8.150 nan 0.000 0.458 108 I N 0.941 121.508 120.570 -0.004 0.000 2.390 108 I HA 0.237 4.407 4.170 0.000 0.000 0.283 108 I C -2.650 173.458 176.117 -0.014 0.000 1.016 108 I CA -2.477 58.804 61.300 -0.032 0.000 1.151 108 I CB 1.890 39.847 38.000 -0.071 0.000 1.293 108 I HN -0.061 nan 8.210 nan 0.000 0.458 109 P HA -0.018 nan 4.420 nan 0.000 0.259 109 P C -0.596 176.699 177.300 -0.008 0.000 1.163 109 P CA 0.545 63.645 63.100 -0.001 0.000 0.760 109 P CB 0.234 31.932 31.700 -0.004 0.000 0.762 110 L N 2.369 123.591 121.223 -0.001 0.000 2.625 110 L HA 0.249 4.589 4.340 0.000 0.000 0.255 110 L C 0.600 177.471 176.870 0.002 0.000 1.493 110 L CA -0.748 54.090 54.840 -0.003 0.000 0.796 110 L CB 0.256 42.314 42.059 -0.002 0.000 1.064 110 L HN 0.385 nan 8.230 nan 0.000 0.516 111 N N 1.686 120.386 118.700 0.001 0.000 2.073 111 N HA -0.151 4.589 4.740 0.000 0.000 0.276 111 N C 1.264 176.776 175.510 0.005 0.000 1.253 111 N CA 2.232 55.284 53.050 0.003 0.000 0.815 111 N CB 0.953 39.440 38.487 0.001 0.000 1.051 111 N HN 0.738 nan 8.380 nan 0.000 0.477 112 G N 2.204 111.008 108.800 0.007 0.000 4.039 112 G HA2 -0.381 3.579 3.960 0.000 0.000 0.220 112 G HA3 -0.381 3.579 3.960 0.000 0.000 0.220 112 G C 1.202 176.110 174.900 0.012 0.000 1.391 112 G CA 0.656 45.761 45.100 0.009 0.000 0.920 112 G HN 0.565 nan 8.290 nan 0.000 0.599 113 V N 1.616 121.536 119.914 0.011 0.000 2.231 113 V HA -0.011 4.109 4.120 0.000 0.000 0.248 113 V C 2.075 178.178 176.094 0.015 0.000 1.054 113 V CA 2.543 64.850 62.300 0.012 0.000 1.015 113 V CB -1.370 30.458 31.823 0.008 0.000 0.638 113 V HN 1.742 nan 8.190 nan 0.000 0.444 114 C N -2.884 116.425 119.300 0.016 0.000 3.258 114 C HA 0.616 5.076 4.460 0.000 0.000 0.376 114 C C -1.287 173.716 174.990 0.022 0.000 1.869 114 C CA -1.116 57.914 59.018 0.021 0.000 1.189 114 C CB 1.115 28.866 27.740 0.018 0.000 2.230 114 C HN 0.365 nan 8.230 nan 0.000 0.432 115 D N 1.566 121.983 120.400 0.028 0.000 2.268 115 D HA 0.514 5.154 4.640 0.000 0.000 0.249 115 D C -0.245 176.078 176.300 0.038 0.000 1.008 115 D CA 0.213 54.229 54.000 0.026 0.000 0.939 115 D CB 1.960 42.772 40.800 0.021 0.000 1.170 115 D HN 0.865 nan 8.370 nan 0.000 0.468 116 S N 0.482 116.201 115.700 0.031 0.000 2.548 116 S HA 0.100 4.570 4.470 0.000 0.000 0.277 116 S C -0.015 174.628 174.600 0.072 0.000 1.315 116 S CA -0.792 57.439 58.200 0.051 0.000 1.050 116 S CB 0.461 63.678 63.200 0.028 0.000 0.918 116 S HN 0.405 nan 8.310 nan 0.000 0.497 117 Y N 2.823 123.127 120.300 0.007 0.000 2.810 117 Y HA 0.272 4.822 4.550 0.000 0.000 0.332 117 Y C 0.296 176.217 175.900 0.036 0.000 1.243 117 Y CA 0.554 58.666 58.100 0.019 0.000 1.537 117 Y CB 0.130 38.602 38.460 0.019 0.000 1.265 117 Y HN 0.830 nan 8.280 nan 0.000 0.572 118 S N 6.995 122.239 115.700 -0.759 0.000 2.776 118 S HA 0.108 4.578 4.470 0.000 0.000 0.284 118 S C 0.085 174.288 174.600 -0.662 0.000 1.160 118 S CA -0.813 57.022 58.200 -0.609 0.000 1.051 118 S CB -0.187 62.866 63.200 -0.244 0.000 1.037 118 S HN 0.920 nan 8.310 nan 0.000 0.485 119 W N 6.041 126.881 121.300 -0.768 0.000 2.315 119 W HA -0.181 4.479 4.660 -0.000 0.000 0.323 119 W C 2.013 178.430 176.519 -0.169 0.000 1.233 119 W CA 2.844 59.981 57.345 -0.346 0.000 1.267 119 W CB -0.729 28.645 29.460 -0.143 0.000 1.160 119 W HN 0.830 nan 8.180 nan 0.000 0.474 120 A N 0.008 122.700 122.820 -0.213 0.000 1.883 120 A HA -0.286 4.034 4.320 0.000 0.000 0.217 120 A C 1.869 179.229 177.584 -0.374 0.000 1.186 120 A CA 2.340 54.119 52.037 -0.430 0.000 0.624 120 A CB -1.201 17.753 19.000 -0.077 0.000 0.822 120 A HN 0.401 nan 8.150 nan 0.000 0.444 121 E N 0.052 120.107 120.200 -0.242 0.000 2.051 121 E HA -0.088 4.262 4.350 0.000 0.000 0.192 121 E C 2.123 178.607 176.600 -0.193 0.000 0.991 121 E CA 1.659 57.951 56.400 -0.181 0.000 0.799 121 E CB -0.573 29.047 29.700 -0.133 0.000 0.748 121 E HN 0.479 nan 8.360 nan 0.000 0.449 122 A N 0.858 123.547 122.820 -0.218 0.000 1.892 122 A HA -0.204 4.116 4.320 0.000 0.000 0.218 122 A C 2.203 179.670 177.584 -0.194 0.000 1.188 122 A CA 1.779 53.733 52.037 -0.137 0.000 0.631 122 A CB -0.722 18.264 19.000 -0.023 0.000 0.822 122 A HN 0.338 nan 8.150 nan 0.000 0.447 123 I N -0.350 119.993 120.570 -0.378 0.000 2.226 123 I HA -0.158 4.012 4.170 0.000 0.000 0.245 123 I C 2.733 178.710 176.117 -0.233 0.000 1.100 123 I CA 1.875 62.960 61.300 -0.359 0.000 1.374 123 I CB -1.461 36.175 38.000 -0.606 0.000 1.057 123 I HN 0.404 nan 8.210 nan 0.000 0.413 124 S N 0.751 116.311 115.700 -0.233 0.000 2.368 124 S HA -0.121 4.349 4.470 0.000 0.000 0.225 124 S C 2.145 176.686 174.600 -0.098 0.000 1.030 124 S CA 1.138 59.249 58.200 -0.148 0.000 0.999 124 S CB -0.170 62.949 63.200 -0.135 0.000 0.844 124 S HN 0.346 nan 8.310 nan 0.000 0.459 125 L N 0.847 122.015 121.223 -0.091 0.000 2.056 125 L HA -0.068 4.272 4.340 0.000 0.000 0.207 125 L C 2.416 179.262 176.870 -0.039 0.000 1.078 125 L CA 1.071 55.880 54.840 -0.051 0.000 0.749 125 L CB -0.505 41.534 42.059 -0.035 0.000 0.901 125 L HN 0.332 nan 8.230 nan 0.000 0.433 126 L N -0.633 120.560 121.223 -0.050 0.000 2.046 126 L HA -0.203 4.137 4.340 0.000 0.000 0.208 126 L C 2.810 179.661 176.870 -0.031 0.000 1.077 126 L CA 1.273 56.093 54.840 -0.032 0.000 0.747 126 L CB -0.555 41.482 42.059 -0.036 0.000 0.896 126 L HN 0.230 nan 8.230 nan 0.000 0.432 127 R N -0.037 120.435 120.500 -0.048 0.000 2.152 127 R HA -0.121 4.219 4.340 0.000 0.000 0.232 127 R C 1.213 177.497 176.300 -0.026 0.000 1.117 127 R CA 1.113 57.190 56.100 -0.038 0.000 0.981 127 R CB -0.530 29.739 30.300 -0.052 0.000 0.870 127 R HN 0.525 nan 8.270 nan 0.000 0.451 128 N N 1.060 119.744 118.700 -0.028 0.000 2.313 128 N HA 0.025 4.765 4.740 0.000 0.000 0.207 128 N C -0.589 174.917 175.510 -0.007 0.000 1.141 128 N CA -0.240 52.799 53.050 -0.018 0.000 0.830 128 N CB 0.261 38.735 38.487 -0.022 0.000 1.008 128 N HN 0.148 nan 8.380 nan 0.000 0.481 129 N N 0.838 119.536 118.700 -0.005 0.000 2.754 129 N HA -0.161 4.579 4.740 0.000 0.000 0.248 129 N C -0.818 174.700 175.510 0.013 0.000 1.093 129 N CA 0.868 53.922 53.050 0.006 0.000 0.699 129 N CB -0.810 37.682 38.487 0.009 0.000 1.016 129 N HN 0.265 nan 8.380 nan 0.000 0.552 130 R N -0.011 120.494 120.500 0.010 0.000 2.368 130 R HA 0.491 4.831 4.340 0.000 0.000 0.302 130 R C 0.005 176.320 176.300 0.024 0.000 1.002 130 R CA -0.567 55.545 56.100 0.021 0.000 0.929 130 R CB 1.205 31.515 30.300 0.017 0.000 1.073 130 R HN -0.043 nan 8.270 nan 0.000 0.464 131 V N 4.393 124.329 119.914 0.036 0.000 2.508 131 V HA 0.148 4.268 4.120 0.000 0.000 0.281 131 V C -0.138 175.974 176.094 0.030 0.000 1.041 131 V CA -0.306 62.013 62.300 0.031 0.000 1.016 131 V CB 1.242 33.084 31.823 0.032 0.000 0.984 131 V HN 0.406 nan 8.190 nan 0.000 0.478 132 V N 7.231 127.161 119.914 0.027 0.000 2.370 132 V HA 0.444 4.564 4.120 0.000 0.000 0.283 132 V C 0.021 176.133 176.094 0.030 0.000 1.023 132 V CA -0.387 61.933 62.300 0.034 0.000 0.857 132 V CB 1.454 33.302 31.823 0.041 0.000 0.985 132 V HN 0.636 nan 8.190 nan 0.000 0.443 133 I N 6.021 126.606 120.570 0.025 0.000 2.321 133 I HA 0.330 4.500 4.170 0.000 0.000 0.291 133 I C -0.909 175.221 176.117 0.020 0.000 0.998 133 I CA -0.642 60.665 61.300 0.012 0.000 1.227 133 I CB 1.454 39.450 38.000 -0.008 0.000 1.368 133 I HN 0.273 nan 8.210 nan 0.000 0.466 134 L N 6.620 127.845 121.223 0.003 0.000 2.262 134 L HA 0.391 4.731 4.340 0.000 0.000 0.288 134 L C 0.427 177.276 176.870 -0.035 0.000 1.035 134 L CA -0.103 54.722 54.840 -0.025 0.000 0.820 134 L CB 0.740 42.742 42.059 -0.094 0.000 1.204 134 L HN 0.661 nan 8.230 nan 0.000 0.424 135 S N 1.262 116.949 115.700 -0.022 0.000 2.704 135 S HA 0.853 5.323 4.470 0.000 0.000 0.305 135 S C 0.676 175.260 174.600 -0.027 0.000 1.107 135 S CA -0.172 58.017 58.200 -0.018 0.000 0.993 135 S CB 2.061 65.259 63.200 -0.003 0.000 1.110 135 S HN 1.292 nan 8.310 nan 0.000 0.534 136 A N -0.299 122.511 122.820 -0.017 0.000 2.945 136 A HA 0.110 4.430 4.320 0.000 0.000 0.251 136 A C 1.838 179.401 177.584 -0.035 0.000 1.355 136 A CA 1.181 53.206 52.037 -0.020 0.000 0.905 136 A CB -2.421 16.564 19.000 -0.026 0.000 1.104 136 A HN 2.878 nan 8.150 nan 0.000 0.733 137 G N -0.900 107.876 108.800 -0.039 0.000 2.698 137 G HA2 -0.301 3.659 3.960 0.000 0.000 0.337 137 G HA3 -0.301 3.659 3.960 0.000 0.000 0.337 137 G C 1.711 176.550 174.900 -0.102 0.000 1.286 137 G CA 2.815 47.885 45.100 -0.051 0.000 1.000 137 G HN 2.342 nan 8.290 nan 0.000 0.547 138 T N -1.438 113.056 114.554 -0.100 0.000 3.100 138 T HA 0.416 4.766 4.350 0.000 0.000 0.253 138 T C 2.450 177.056 174.700 -0.156 0.000 1.118 138 T CA 1.635 63.629 62.100 -0.176 0.000 1.058 138 T CB 0.121 68.809 68.868 -0.300 0.000 0.953 138 T HN 2.731 nan 8.240 nan 0.000 0.515 139 G N 1.316 110.057 108.800 -0.098 0.000 2.199 139 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 139 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 139 G C -0.080 174.784 174.900 -0.060 0.000 0.982 139 G CA -0.016 45.039 45.100 -0.075 0.000 0.632 139 G HN 0.638 nan 8.290 nan 0.000 0.529 140 N N 1.391 120.042 118.700 -0.082 0.000 2.314 140 N HA 0.561 5.301 4.740 0.000 0.000 0.304 140 N C -2.512 173.058 175.510 0.099 0.000 1.073 140 N CA -1.220 51.821 53.050 -0.015 0.000 0.822 140 N CB 2.565 40.979 38.487 -0.121 0.000 1.280 140 N HN 0.160 nan 8.380 nan 0.000 0.489 141 P HA 0.236 nan 4.420 nan 0.000 0.274 141 P C -0.389 176.945 177.300 0.057 0.000 1.256 141 P CA -0.037 62.974 63.100 -0.149 0.000 0.795 141 P CB 0.558 31.926 31.700 -0.553 0.000 1.038 142 F N -4.510 115.550 119.950 0.183 0.000 2.746 142 F HA -0.199 4.328 4.527 0.000 0.000 0.315 142 F C -0.026 175.718 175.800 -0.093 0.000 0.666 142 F CA 0.712 58.747 58.000 0.059 0.000 1.381 142 F CB -2.736 36.280 39.000 0.027 0.000 1.739 142 F HN 0.099 nan 8.300 nan 0.000 0.322 143 F N -0.909 119.112 119.950 0.119 0.000 2.640 143 F HA 0.715 5.242 4.527 0.000 0.000 0.324 143 F C 0.631 176.462 175.800 0.051 0.000 1.077 143 F CA -0.602 57.449 58.000 0.085 0.000 0.965 143 F CB 1.611 40.651 39.000 0.066 0.000 1.351 143 F HN -0.122 nan 8.300 nan 0.000 0.487 144 T N -3.959 110.734 114.554 0.232 0.000 2.940 144 T HA 0.339 4.689 4.350 0.000 0.000 0.288 144 T C 0.792 175.568 174.700 0.127 0.000 1.045 144 T CA 0.017 62.200 62.100 0.138 0.000 1.018 144 T CB 1.327 70.251 68.868 0.093 0.000 1.151 144 T HN 0.719 nan 8.240 nan 0.000 0.529 145 T N -1.804 112.799 114.554 0.081 0.000 2.962 145 T HA -0.065 4.285 4.350 0.000 0.000 0.270 145 T C 1.172 175.907 174.700 0.058 0.000 1.088 145 T CA 1.043 63.176 62.100 0.055 0.000 1.127 145 T CB -0.611 68.279 68.868 0.035 0.000 0.883 145 T HN 0.571 nan 8.240 nan 0.000 0.493 146 D N 1.422 121.866 120.400 0.074 0.000 2.144 146 D HA -0.022 4.618 4.640 0.000 0.000 0.199 146 D C 2.383 178.738 176.300 0.093 0.000 0.984 146 D CA 0.976 55.024 54.000 0.080 0.000 0.834 146 D CB -0.343 40.510 40.800 0.089 0.000 0.955 146 D HN 0.387 nan 8.370 nan 0.000 0.465 147 S N 0.004 115.779 115.700 0.125 0.000 2.383 147 S HA -0.070 4.400 4.470 0.000 0.000 0.227 147 S C 2.035 176.681 174.600 0.076 0.000 1.026 147 S CA 0.911 59.202 58.200 0.152 0.000 0.981 147 S CB -0.039 63.354 63.200 0.321 0.000 0.818 147 S HN 0.349 nan 8.310 nan 0.000 0.472 148 A N 1.552 124.399 122.820 0.045 0.000 1.898 148 A HA 0.130 4.450 4.320 0.000 0.000 0.216 148 A C 2.332 179.896 177.584 -0.034 0.000 1.181 148 A CA 1.632 53.652 52.037 -0.029 0.000 0.620 148 A CB -1.026 17.947 19.000 -0.045 0.000 0.819 148 A HN 0.501 nan 8.150 nan 0.000 0.442 149 A N -0.928 121.892 122.820 0.000 0.000 1.902 149 A HA -0.188 4.132 4.320 0.000 0.000 0.217 149 A C 2.314 179.899 177.584 0.002 0.000 1.181 149 A CA 1.780 53.819 52.037 0.004 0.000 0.623 149 A CB -1.238 17.780 19.000 0.030 0.000 0.818 149 A HN 0.602 nan 8.150 nan 0.000 0.443 150 C N -1.520 117.789 119.300 0.014 0.000 2.466 150 C HA 0.021 4.481 4.460 0.000 0.000 0.278 150 C C 2.538 177.503 174.990 -0.043 0.000 1.288 150 C CA 0.931 59.949 59.018 -0.000 0.000 1.722 150 C CB -1.357 26.395 27.740 0.020 0.000 2.017 150 C HN 0.688 nan 8.230 nan 0.000 0.488 151 L N 1.331 122.524 121.223 -0.051 0.000 1.994 151 L HA -0.093 4.247 4.340 0.000 0.000 0.208 151 L C 2.650 179.474 176.870 -0.076 0.000 1.071 151 L CA 1.962 56.748 54.840 -0.090 0.000 0.745 151 L CB -0.625 41.378 42.059 -0.093 0.000 0.892 151 L HN 0.156 nan 8.230 nan 0.000 0.431 152 R N 0.101 120.557 120.500 -0.073 0.000 2.096 152 R HA -0.015 4.325 4.340 0.000 0.000 0.235 152 R C 2.235 178.542 176.300 0.011 0.000 1.127 152 R CA 1.125 57.197 56.100 -0.046 0.000 0.968 152 R CB -1.692 28.547 30.300 -0.102 0.000 0.861 152 R HN 0.577 nan 8.270 nan 0.000 0.440 153 G N 1.316 110.111 108.800 -0.007 0.000 2.446 153 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 153 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 153 G C 1.625 176.532 174.900 0.012 0.000 1.168 153 G CA 0.654 45.756 45.100 0.004 0.000 0.771 153 G HN 0.251 nan 8.290 nan 0.000 0.551 154 I N 0.321 120.876 120.570 -0.025 0.000 2.252 154 I HA -0.116 4.054 4.170 0.000 0.000 0.245 154 I C 2.750 178.877 176.117 0.017 0.000 1.102 154 I CA 1.104 62.377 61.300 -0.045 0.000 1.385 154 I CB -0.252 37.625 38.000 -0.206 0.000 1.064 154 I HN 0.231 nan 8.210 nan 0.000 0.414 155 E N 1.000 121.229 120.200 0.047 0.000 2.058 155 E HA -0.224 4.126 4.350 0.000 0.000 0.194 155 E C 2.048 178.874 176.600 0.377 0.000 0.997 155 E CA 1.706 58.213 56.400 0.178 0.000 0.801 155 E CB -0.164 29.680 29.700 0.240 0.000 0.746 155 E HN 0.642 nan 8.360 nan 0.000 0.450 156 I N -1.532 119.193 120.570 0.258 0.000 3.735 156 I HA 0.111 4.281 4.170 0.000 0.000 0.310 156 I C -0.434 175.764 176.117 0.135 0.000 1.270 156 I CA 0.180 61.599 61.300 0.198 0.000 1.207 156 I CB -0.154 37.910 38.000 0.107 0.000 1.013 156 I HN -0.043 nan 8.210 nan 0.000 0.452 157 E N 1.265 121.545 120.200 0.133 0.000 2.297 157 E HA -0.201 4.149 4.350 0.000 0.000 0.228 157 E C 0.429 177.065 176.600 0.060 0.000 1.213 157 E CA 0.185 56.641 56.400 0.094 0.000 0.712 157 E CB -1.150 28.617 29.700 0.112 0.000 1.202 157 E HN 0.773 nan 8.360 nan 0.000 0.376 158 A N 0.340 123.184 122.820 0.040 0.000 2.425 158 A HA 0.219 4.539 4.320 0.000 0.000 0.242 158 A C 0.866 178.449 177.584 -0.002 0.000 1.077 158 A CA 0.385 52.427 52.037 0.009 0.000 0.781 158 A CB 0.283 19.275 19.000 -0.013 0.000 1.020 158 A HN 0.432 nan 8.150 nan 0.000 0.494 159 N N -0.936 117.751 118.700 -0.022 0.000 2.457 159 N HA 0.201 4.941 4.740 0.000 0.000 0.180 159 N C -0.098 175.342 175.510 -0.117 0.000 1.050 159 N CA 0.990 54.037 53.050 -0.005 0.000 0.906 159 N CB 0.404 38.953 38.487 0.104 0.000 0.968 159 N HN 0.461 nan 8.380 nan 0.000 0.445 160 V N -0.546 119.233 119.914 -0.224 0.000 3.234 160 V HA 0.269 4.389 4.120 0.000 0.000 0.280 160 V C -1.794 174.188 176.094 -0.186 0.000 1.580 160 V CA -0.866 61.273 62.300 -0.267 0.000 1.032 160 V CB 1.896 33.332 31.823 -0.645 0.000 1.203 160 V HN -0.350 nan 8.190 nan 0.000 0.459 161 V N 5.873 125.732 119.914 -0.092 0.000 2.370 161 V HA 0.506 4.626 4.120 0.000 0.000 0.283 161 V C -0.150 175.949 176.094 0.009 0.000 1.023 161 V CA -0.450 61.835 62.300 -0.024 0.000 0.857 161 V CB 1.393 33.233 31.823 0.027 0.000 0.985 161 V HN 0.652 nan 8.190 nan 0.000 0.443 162 L N 5.510 126.759 121.223 0.044 0.000 2.264 162 L HA 0.488 4.828 4.340 0.000 0.000 0.287 162 L C 0.357 177.407 176.870 0.300 0.000 1.039 162 L CA -0.259 54.692 54.840 0.184 0.000 0.829 162 L CB 0.874 43.011 42.059 0.129 0.000 1.211 162 L HN 0.542 nan 8.230 nan 0.000 0.427 163 K N 3.471 124.028 120.400 0.262 0.000 2.263 163 K HA 0.468 4.788 4.320 0.000 0.000 0.282 163 K C -0.210 176.344 176.600 -0.076 0.000 1.089 163 K CA -0.409 55.948 56.287 0.117 0.000 0.907 163 K CB 1.031 33.583 32.500 0.088 0.000 1.148 163 K HN 0.668 nan 8.250 nan 0.000 0.470 164 A N 3.753 126.436 122.820 -0.229 0.000 2.350 164 A HA 0.236 4.556 4.320 0.000 0.000 0.293 164 A C 0.274 177.628 177.584 -0.384 0.000 1.231 164 A CA -0.335 51.275 52.037 -0.712 0.000 0.883 164 A CB 0.133 18.863 19.000 -0.452 0.000 1.133 164 A HN 0.814 nan 8.150 nan 0.000 0.533 165 T N -0.378 113.944 114.554 -0.387 0.000 2.841 165 T HA 0.505 4.855 4.350 0.000 0.000 0.276 165 T C 0.446 175.052 174.700 -0.156 0.000 1.003 165 T CA -0.737 61.253 62.100 -0.183 0.000 0.995 165 T CB 1.034 69.845 68.868 -0.094 0.000 1.260 165 T HN 0.302 nan 8.240 nan 0.000 0.581 166 K N 0.137 120.489 120.400 -0.080 0.000 2.417 166 K HA 0.394 4.714 4.320 0.000 0.000 0.196 166 K C -0.120 176.467 176.600 -0.021 0.000 1.023 166 K CA -0.017 56.238 56.287 -0.054 0.000 1.122 166 K CB -0.073 32.402 32.500 -0.041 0.000 0.850 166 K HN 0.403 nan 8.250 nan 0.000 0.521 167 V N 0.794 120.709 119.914 0.001 0.000 2.960 167 V HA 0.097 4.217 4.120 0.000 0.000 0.315 167 V C 0.703 176.874 176.094 0.128 0.000 1.087 167 V CA -0.633 61.719 62.300 0.087 0.000 0.982 167 V CB 2.185 34.094 31.823 0.144 0.000 1.039 167 V HN -0.010 nan 8.190 nan 0.000 0.437 168 D N 1.561 122.100 120.400 0.230 0.000 2.221 168 D HA 0.145 4.785 4.640 0.000 0.000 0.204 168 D C 0.817 177.191 176.300 0.124 0.000 0.982 168 D CA 1.874 55.982 54.000 0.180 0.000 0.857 168 D CB 0.253 41.174 40.800 0.202 0.000 0.934 168 D HN 0.815 nan 8.370 nan 0.000 0.475 169 G N -1.607 107.278 108.800 0.142 0.000 2.498 169 G HA2 0.221 4.181 3.960 0.000 0.000 0.181 169 G HA3 0.221 4.181 3.960 0.000 0.000 0.181 169 G C -1.563 173.370 174.900 0.055 0.000 1.169 169 G CA -0.400 44.726 45.100 0.043 0.000 0.992 169 G HN -0.052 nan 8.290 nan 0.000 0.490 170 V N 1.468 121.368 119.914 -0.024 0.000 2.406 170 V HA 0.638 4.758 4.120 0.000 0.000 0.272 170 V C -0.554 175.529 176.094 -0.019 0.000 1.043 170 V CA -0.128 62.217 62.300 0.075 0.000 0.915 170 V CB 0.419 32.303 31.823 0.101 0.000 0.988 170 V HN 0.431 nan 8.190 nan 0.000 0.466 171 F N 1.732 121.755 119.950 0.122 0.000 2.509 171 F HA 0.373 4.900 4.527 0.000 0.000 0.334 171 F C 1.847 177.711 175.800 0.107 0.000 1.060 171 F CA -0.362 57.671 58.000 0.056 0.000 0.997 171 F CB 1.612 40.615 39.000 0.005 0.000 1.271 171 F HN 0.575 nan 8.300 nan 0.000 0.488 172 T N -1.079 113.587 114.554 0.188 0.000 3.007 172 T HA 0.436 4.786 4.350 0.000 0.000 0.270 172 T C 0.320 175.115 174.700 0.159 0.000 1.107 172 T CA 0.733 62.930 62.100 0.162 0.000 1.118 172 T CB -0.271 68.607 68.868 0.017 0.000 0.889 172 T HN 0.739 nan 8.240 nan 0.000 0.506 173 A N 0.443 123.362 122.820 0.164 0.000 2.583 173 A HA 0.442 4.762 4.320 0.000 0.000 0.292 173 A C -1.344 176.273 177.584 0.055 0.000 1.045 173 A CA -0.780 51.312 52.037 0.091 0.000 0.672 173 A CB 0.324 19.352 19.000 0.046 0.000 1.283 173 A HN 0.123 nan 8.150 nan 0.000 0.419 174 D N 2.647 123.050 120.400 0.005 0.000 2.433 174 D HA 0.126 4.766 4.640 0.000 0.000 0.274 174 D C -1.305 174.893 176.300 -0.170 0.000 1.344 174 D CA -0.023 53.937 54.000 -0.067 0.000 0.989 174 D CB 0.385 41.155 40.800 -0.050 0.000 1.116 174 D HN 0.365 nan 8.370 nan 0.000 0.533 180 T N 0.100 114.640 114.554 -0.023 0.000 3.044 180 T HA 0.464 4.814 4.350 0.000 0.000 0.255 180 T C 0.930 175.637 174.700 0.012 0.000 1.073 180 T CA 0.955 63.051 62.100 -0.006 0.000 1.125 180 T CB -0.616 68.250 68.868 -0.004 0.000 0.908 180 T HN 0.528 nan 8.240 nan 0.000 0.480 181 A N 2.469 125.297 122.820 0.013 0.000 2.608 181 A HA 0.346 4.666 4.320 0.000 0.000 0.239 181 A C 0.780 178.492 177.584 0.215 0.000 1.018 181 A CA 0.798 52.883 52.037 0.080 0.000 0.766 181 A CB -0.409 18.615 19.000 0.040 0.000 0.928 181 A HN 0.666 nan 8.150 nan 0.000 0.512 182 T N 1.140 115.800 114.554 0.176 0.000 2.950 182 T HA 0.648 4.998 4.350 0.000 0.000 0.288 182 T C -0.031 174.575 174.700 -0.157 0.000 1.035 182 T CA -0.808 61.347 62.100 0.092 0.000 1.028 182 T CB 1.295 70.105 68.868 -0.098 0.000 1.109 182 T HN 0.731 nan 8.240 nan 0.000 0.514 183 M N 2.180 121.493 119.600 -0.479 0.000 2.180 183 M HA 0.430 4.910 4.480 0.000 0.000 0.350 183 M C -1.584 174.437 176.300 -0.465 0.000 1.125 183 M CA -0.846 53.927 55.300 -0.879 0.000 1.031 183 M CB 0.615 32.587 32.600 -1.046 0.000 1.623 183 M HN 0.721 nan 8.290 nan 0.000 0.451 184 Y N 2.719 122.852 120.300 -0.278 0.000 2.326 184 Y HA 0.080 4.630 4.550 0.000 0.000 0.333 184 Y C 0.996 176.817 175.900 -0.132 0.000 1.240 184 Y CA 0.146 58.158 58.100 -0.147 0.000 1.365 184 Y CB 0.749 39.150 38.460 -0.099 0.000 1.289 184 Y HN 0.706 nan 8.280 nan 0.000 0.548 185 E N 0.293 120.546 120.200 0.089 0.000 2.340 185 E HA 0.012 4.362 4.350 0.000 0.000 0.198 185 E C -0.498 176.128 176.600 0.042 0.000 0.961 185 E CA 0.189 56.611 56.400 0.036 0.000 0.905 185 E CB 0.505 30.215 29.700 0.017 0.000 0.884 185 E HN 0.633 nan 8.360 nan 0.000 0.491 186 Q N 0.139 119.971 119.800 0.053 0.000 2.340 186 Q HA 0.635 4.975 4.340 0.000 0.000 0.276 186 Q C -1.324 174.653 176.000 -0.038 0.000 1.048 186 Q CA -0.653 55.154 55.803 0.006 0.000 0.832 186 Q CB 1.867 30.606 28.738 0.002 0.000 1.373 186 Q HN -0.058 nan 8.270 nan 0.000 0.409 187 L N 0.835 122.001 121.223 -0.096 0.000 2.491 187 L HA 0.714 5.054 4.340 0.000 0.000 0.254 187 L C -0.616 176.153 176.870 -0.169 0.000 1.048 187 L CA -0.817 53.924 54.840 -0.165 0.000 0.855 187 L CB 2.962 44.873 42.059 -0.247 0.000 1.466 187 L HN 0.999 nan 8.230 nan 0.000 0.409 188 T N -3.823 110.641 114.554 -0.151 0.000 2.950 188 T HA 0.415 4.765 4.350 0.000 0.000 0.288 188 T C 0.767 175.416 174.700 -0.086 0.000 1.035 188 T CA -0.459 61.542 62.100 -0.165 0.000 1.028 188 T CB 0.937 69.778 68.868 -0.045 0.000 1.109 188 T HN 0.410 nan 8.240 nan 0.000 0.514 189 Y N 0.729 121.096 120.300 0.111 0.000 2.207 189 Y HA -0.116 4.434 4.550 0.000 0.000 0.287 189 Y C 3.214 179.268 175.900 0.257 0.000 1.156 189 Y CA 1.578 59.834 58.100 0.259 0.000 1.182 189 Y CB -0.653 37.772 38.460 -0.058 0.000 0.979 189 Y HN 0.618 nan 8.280 nan 0.000 0.521 190 S N -0.298 115.556 115.700 0.257 0.000 2.356 190 S HA -0.224 4.246 4.470 0.000 0.000 0.223 190 S C 1.892 176.544 174.600 0.087 0.000 1.032 190 S CA 1.577 59.869 58.200 0.154 0.000 1.005 190 S CB -0.273 62.985 63.200 0.097 0.000 0.867 190 S HN 0.363 nan 8.310 nan 0.000 0.449 191 E N 1.076 121.296 120.200 0.033 0.000 2.150 191 E HA -0.043 4.307 4.350 0.000 0.000 0.193 191 E C 1.911 178.465 176.600 -0.075 0.000 0.985 191 E CA 0.573 56.949 56.400 -0.041 0.000 0.814 191 E CB -0.363 29.273 29.700 -0.106 0.000 0.752 191 E HN 0.250 nan 8.360 nan 0.000 0.466 192 V N 0.628 120.511 119.914 -0.051 0.000 2.233 192 V HA -0.287 3.833 4.120 0.000 0.000 0.247 192 V C 2.422 178.438 176.094 -0.130 0.000 1.050 192 V CA 1.856 64.072 62.300 -0.140 0.000 1.010 192 V CB -0.568 31.132 31.823 -0.204 0.000 0.637 192 V HN 0.288 nan 8.190 nan 0.000 0.444 193 L N -0.188 121.017 121.223 -0.030 0.000 1.989 193 L HA -0.223 4.117 4.340 0.000 0.000 0.211 193 L C 2.683 179.548 176.870 -0.008 0.000 1.071 193 L CA 2.086 56.921 54.840 -0.009 0.000 0.749 193 L CB -0.802 41.318 42.059 0.102 0.000 0.890 193 L HN 0.393 nan 8.230 nan 0.000 0.431 194 E N 0.916 121.122 120.200 0.010 0.000 2.065 194 E HA -0.244 4.106 4.350 0.000 0.000 0.201 194 E C 1.812 178.410 176.600 -0.004 0.000 1.016 194 E CA 1.673 58.077 56.400 0.007 0.000 0.818 194 E CB 0.002 29.708 29.700 0.010 0.000 0.749 194 E HN 0.130 nan 8.360 nan 0.000 0.453 195 K N 0.614 121.002 120.400 -0.020 0.000 2.444 195 K HA 0.046 4.366 4.320 0.000 0.000 0.193 195 K C -0.328 176.264 176.600 -0.014 0.000 1.024 195 K CA 0.557 56.840 56.287 -0.008 0.000 1.077 195 K CB 0.084 32.582 32.500 -0.004 0.000 0.833 195 K HN 0.341 nan 8.250 nan 0.000 0.517 196 E N 1.100 121.277 120.200 -0.038 0.000 2.360 196 E HA -0.222 4.128 4.350 0.000 0.000 0.238 196 E C -0.515 176.051 176.600 -0.057 0.000 1.186 196 E CA 0.198 56.569 56.400 -0.050 0.000 0.719 196 E CB -2.006 27.680 29.700 -0.024 0.000 1.236 196 E HN 0.302 nan 8.360 nan 0.000 0.386 197 L N 0.838 122.008 121.223 -0.087 0.000 2.464 197 L HA 0.135 4.475 4.340 0.000 0.000 0.264 197 L C 1.200 178.009 176.870 -0.102 0.000 1.199 197 L CA 0.024 54.826 54.840 -0.064 0.000 0.818 197 L CB 0.323 42.330 42.059 -0.086 0.000 1.102 197 L HN 0.111 nan 8.230 nan 0.000 0.473 198 K N 1.392 121.767 120.400 -0.041 0.000 2.250 198 K HA 0.484 4.804 4.320 0.000 0.000 0.280 198 K C -1.317 175.255 176.600 -0.046 0.000 1.098 198 K CA -0.509 55.751 56.287 -0.046 0.000 0.916 198 K CB 0.855 33.356 32.500 0.001 0.000 1.209 198 K HN 0.253 nan 8.250 nan 0.000 0.461 199 V N 6.173 126.022 119.914 -0.109 0.000 2.498 199 V HA 0.188 4.308 4.120 0.000 0.000 0.283 199 V C -0.105 175.977 176.094 -0.020 0.000 1.015 199 V CA -0.963 61.304 62.300 -0.055 0.000 0.867 199 V CB 0.545 32.318 31.823 -0.083 0.000 1.025 199 V HN 1.102 nan 8.190 nan 0.000 0.441 200 M N 1.112 120.735 119.600 0.038 0.000 7.319 200 M HA -0.183 4.297 4.480 0.000 0.000 0.233 200 M C -0.130 176.202 176.300 0.052 0.000 0.480 200 M CA 0.906 56.247 55.300 0.069 0.000 1.311 200 M CB -0.772 31.908 32.600 0.133 0.000 0.421 200 M HN 0.785 nan 8.290 nan 0.000 0.232 201 D N 0.200 120.642 120.400 0.071 0.000 2.382 201 D HA 0.335 4.975 4.640 0.000 0.000 0.240 201 D C 0.665 177.020 176.300 0.092 0.000 1.146 201 D CA -0.130 53.903 54.000 0.055 0.000 0.897 201 D CB 0.849 41.678 40.800 0.048 0.000 1.197 201 D HN 0.641 nan 8.370 nan 0.000 0.432 202 L N 3.907 125.166 121.223 0.061 0.000 2.017 202 L HA -0.029 4.311 4.340 0.000 0.000 0.208 202 L C 2.172 179.119 176.870 0.128 0.000 1.073 202 L CA 2.416 57.317 54.840 0.101 0.000 0.745 202 L CB -1.272 40.816 42.059 0.048 0.000 0.894 202 L HN 0.689 nan 8.230 nan 0.000 0.432 203 A N -0.587 122.271 122.820 0.063 0.000 1.917 203 A HA -0.209 4.111 4.320 0.000 0.000 0.219 203 A C 2.426 180.080 177.584 0.117 0.000 1.182 203 A CA 2.293 54.365 52.037 0.059 0.000 0.633 203 A CB -1.190 17.792 19.000 -0.031 0.000 0.819 203 A HN 0.602 nan 8.150 nan 0.000 0.448 204 A N -1.319 121.584 122.820 0.138 0.000 1.840 204 A HA 0.063 4.383 4.320 0.000 0.000 0.214 204 A C 2.045 179.724 177.584 0.159 0.000 1.198 204 A CA 1.488 53.614 52.037 0.148 0.000 0.608 204 A CB -0.857 18.233 19.000 0.151 0.000 0.839 204 A HN 0.634 nan 8.150 nan 0.000 0.443 205 F N 1.704 121.691 119.950 0.062 0.000 2.063 205 F HA -0.240 4.287 4.527 0.000 0.000 0.298 205 F C 2.554 178.374 175.800 0.034 0.000 1.109 205 F CA 2.533 60.581 58.000 0.081 0.000 1.212 205 F CB -0.835 38.218 39.000 0.089 0.000 0.973 205 F HN 0.243 nan 8.300 nan 0.000 0.480 206 T N 1.260 115.892 114.554 0.129 0.000 2.699 206 T HA -0.252 4.098 4.350 0.000 0.000 0.268 206 T C 1.843 176.487 174.700 -0.093 0.000 1.036 206 T CA 1.617 63.713 62.100 -0.007 0.000 1.147 206 T CB -0.720 68.189 68.868 0.070 0.000 0.862 206 T HN 0.257 nan 8.240 nan 0.000 0.446 207 L N 1.429 122.644 121.223 -0.013 0.000 2.017 207 L HA 0.069 4.409 4.340 0.000 0.000 0.208 207 L C 2.653 179.503 176.870 -0.033 0.000 1.073 207 L CA 1.967 56.820 54.840 0.021 0.000 0.745 207 L CB -1.100 40.986 42.059 0.045 0.000 0.894 207 L HN 0.235 nan 8.230 nan 0.000 0.432 208 A N -0.521 122.226 122.820 -0.122 0.000 1.933 208 A HA -0.249 4.071 4.320 0.000 0.000 0.218 208 A C 2.531 179.843 177.584 -0.454 0.000 1.175 208 A CA 1.842 53.775 52.037 -0.174 0.000 0.628 208 A CB -0.640 18.300 19.000 -0.101 0.000 0.814 208 A HN 0.537 nan 8.150 nan 0.000 0.444 209 R N -0.213 119.808 120.500 -0.799 0.000 2.061 209 R HA -0.139 4.201 4.340 0.000 0.000 0.230 209 R C 1.381 177.309 176.300 -0.620 0.000 1.140 209 R CA 1.689 57.019 56.100 -1.283 0.000 0.940 209 R CB -0.424 29.217 30.300 -1.099 0.000 0.839 209 R HN 0.406 nan 8.270 nan 0.000 0.429 210 D N -0.252 119.939 120.400 -0.349 0.000 2.271 210 D HA -0.168 4.472 4.640 0.000 0.000 0.207 210 D C 0.950 177.038 176.300 -0.353 0.000 0.983 210 D CA 1.421 55.258 54.000 -0.272 0.000 0.878 210 D CB -0.110 40.579 40.800 -0.185 0.000 0.920 210 D HN 0.510 nan 8.370 nan 0.000 0.479 211 H N -0.459 118.495 119.070 -0.194 0.000 2.594 211 H HA 0.231 4.787 4.556 0.000 0.000 0.279 211 H C 0.003 175.268 175.328 -0.105 0.000 1.042 211 H CA -0.203 55.774 56.048 -0.119 0.000 1.177 211 H CB 0.449 30.160 29.762 -0.084 0.000 1.524 211 H HN -0.104 nan 8.280 nan 0.000 0.537 212 K N 0.567 120.908 120.400 -0.099 0.000 3.096 212 K HA -0.177 4.143 4.320 0.000 0.000 0.266 212 K C -0.717 175.932 176.600 0.082 0.000 1.043 212 K CA 0.120 56.400 56.287 -0.012 0.000 0.758 212 K CB -1.357 31.159 32.500 0.026 0.000 1.260 212 K HN 0.376 nan 8.250 nan 0.000 0.481 213 L N 2.230 123.490 121.223 0.062 0.000 2.283 213 L HA 0.238 4.578 4.340 0.000 0.000 0.287 213 L C -1.676 175.298 176.870 0.173 0.000 1.073 213 L CA -1.913 52.979 54.840 0.087 0.000 0.822 213 L CB 0.596 42.678 42.059 0.039 0.000 1.186 213 L HN -0.054 nan 8.230 nan 0.000 0.436 214 P HA 0.177 nan 4.420 nan 0.000 0.271 214 P C -0.842 176.495 177.300 0.060 0.000 1.218 214 P CA 0.039 63.202 63.100 0.104 0.000 0.780 214 P CB 1.350 33.090 31.700 0.067 0.000 0.901 215 I N 2.220 122.819 120.570 0.049 0.000 2.608 215 I HA 0.458 4.628 4.170 0.000 0.000 0.295 215 I C 0.618 176.772 176.117 0.062 0.000 1.049 215 I CA -0.883 60.458 61.300 0.068 0.000 1.063 215 I CB 2.516 40.597 38.000 0.134 0.000 1.248 215 I HN 0.142 nan 8.210 nan 0.000 0.424 216 R N 4.118 124.670 120.500 0.087 0.000 2.451 216 R HA 0.584 4.924 4.340 0.000 0.000 0.307 216 R C -1.457 174.979 176.300 0.226 0.000 0.965 216 R CA -0.686 55.489 56.100 0.126 0.000 0.865 216 R CB 2.375 32.732 30.300 0.095 0.000 1.174 216 R HN 0.335 nan 8.270 nan 0.000 0.455 217 V N 5.790 125.824 119.914 0.199 0.000 2.407 217 V HA 0.521 4.641 4.120 0.000 0.000 0.278 217 V C -0.275 175.982 176.094 0.271 0.000 1.037 217 V CA -0.326 62.090 62.300 0.193 0.000 0.900 217 V CB 0.636 32.525 31.823 0.110 0.000 0.983 217 V HN 0.655 nan 8.190 nan 0.000 0.459 218 F N 2.436 122.415 119.950 0.048 0.000 2.715 218 F HA 0.607 5.134 4.527 0.000 0.000 0.318 218 F C -0.725 175.107 175.800 0.053 0.000 1.141 218 F CA -1.219 56.810 58.000 0.048 0.000 0.950 218 F CB 1.825 40.852 39.000 0.045 0.000 1.374 218 F HN 0.273 nan 8.300 nan 0.000 0.477 219 N N 2.099 120.788 118.700 -0.019 0.000 2.420 219 N HA 0.166 4.906 4.740 0.000 0.000 0.249 219 N C 0.119 175.568 175.510 -0.102 0.000 1.033 219 N CA -0.252 52.733 53.050 -0.108 0.000 0.944 219 N CB 1.574 40.087 38.487 0.044 0.000 1.113 219 N HN 0.927 nan 8.380 nan 0.000 0.502 220 M N 3.410 122.837 119.600 -0.288 0.000 2.619 220 M HA 0.145 4.625 4.480 0.000 0.000 0.251 220 M C 0.556 176.863 176.300 0.012 0.000 1.106 220 M CA 0.919 56.164 55.300 -0.092 0.000 1.086 220 M CB -0.022 32.477 32.600 -0.167 0.000 1.465 220 M HN 0.392 nan 8.290 nan 0.000 0.506 221 N N 0.047 118.744 118.700 -0.005 0.000 2.392 221 N HA -0.013 4.727 4.740 0.000 0.000 0.177 221 N C 0.250 175.782 175.510 0.038 0.000 1.066 221 N CA 0.236 53.293 53.050 0.011 0.000 0.895 221 N CB 0.014 38.498 38.487 -0.005 0.000 0.988 221 N HN 0.378 nan 8.380 nan 0.000 0.457 222 K N 2.801 123.239 120.400 0.063 0.000 2.250 222 K HA 0.218 4.538 4.320 0.000 0.000 0.285 222 K C -2.601 174.051 176.600 0.087 0.000 1.097 222 K CA -1.668 54.664 56.287 0.074 0.000 0.913 222 K CB 0.614 33.169 32.500 0.092 0.000 1.179 222 K HN -0.182 nan 8.250 nan 0.000 0.462 223 P HA -0.071 nan 4.420 nan 0.000 0.260 223 P C 0.434 177.770 177.300 0.060 0.000 1.172 223 P CA 1.071 64.207 63.100 0.059 0.000 0.760 223 P CB 0.658 32.383 31.700 0.041 0.000 0.773 224 G N 2.763 111.599 108.800 0.061 0.000 2.217 224 G HA2 -0.337 3.623 3.960 0.000 0.000 0.246 224 G HA3 -0.337 3.623 3.960 0.000 0.000 0.246 224 G C 1.209 176.139 174.900 0.050 0.000 0.990 224 G CA 0.492 45.620 45.100 0.046 0.000 0.627 224 G HN 0.660 nan 8.290 nan 0.000 0.522 225 A N 0.083 122.960 122.820 0.095 0.000 1.865 225 A HA 0.207 4.527 4.320 0.000 0.000 0.217 225 A C 2.401 179.984 177.584 -0.002 0.000 1.191 225 A CA 2.430 54.541 52.037 0.123 0.000 0.623 225 A CB -0.423 18.754 19.000 0.295 0.000 0.826 225 A HN 1.328 nan 8.150 nan 0.000 0.444 226 L N 0.039 121.267 121.223 0.009 0.000 2.013 226 L HA -0.195 4.145 4.340 0.000 0.000 0.212 226 L C 2.473 179.253 176.870 -0.150 0.000 1.073 226 L CA 2.620 57.338 54.840 -0.203 0.000 0.753 226 L CB -0.783 41.275 42.059 -0.001 0.000 0.890 226 L HN 0.513 nan 8.230 nan 0.000 0.432 227 R N -0.838 119.631 120.500 -0.051 0.000 2.081 227 R HA -0.168 4.173 4.340 0.000 0.000 0.235 227 R C 2.467 178.741 176.300 -0.044 0.000 1.131 227 R CA 1.603 57.684 56.100 -0.033 0.000 0.960 227 R CB -0.181 30.115 30.300 -0.007 0.000 0.856 227 R HN 0.350 nan 8.270 nan 0.000 0.436 228 R N -0.306 120.170 120.500 -0.041 0.000 2.091 228 R HA -0.115 4.225 4.340 0.000 0.000 0.238 228 R C 2.281 178.548 176.300 -0.055 0.000 1.136 228 R CA 1.696 57.775 56.100 -0.035 0.000 0.959 228 R CB -0.340 29.952 30.300 -0.012 0.000 0.856 228 R HN 0.118 nan 8.270 nan 0.000 0.437 229 V N 0.903 120.755 119.914 -0.103 0.000 2.343 229 V HA -0.210 3.910 4.120 0.000 0.000 0.247 229 V C 2.327 178.425 176.094 0.006 0.000 1.051 229 V CA 1.933 64.178 62.300 -0.091 0.000 1.036 229 V CB -0.328 31.314 31.823 -0.302 0.000 0.654 229 V HN 0.333 nan 8.190 nan 0.000 0.451 230 V N -3.522 116.387 119.914 -0.007 0.000 3.041 230 V HA -0.011 4.109 4.120 0.000 0.000 0.260 230 V C 1.912 177.969 176.094 -0.061 0.000 1.105 230 V CA 1.118 63.453 62.300 0.058 0.000 1.125 230 V CB -0.446 31.412 31.823 0.058 0.000 0.730 230 V HN 0.397 nan 8.190 nan 0.000 0.479 231 M N 1.177 120.737 119.600 -0.066 0.000 2.494 231 M HA 0.394 4.874 4.480 0.000 0.000 0.232 231 M C 1.624 177.862 176.300 -0.104 0.000 1.137 231 M CA 0.537 55.791 55.300 -0.078 0.000 1.012 231 M CB -0.789 31.782 32.600 -0.047 0.000 1.567 231 M HN 0.727 nan 8.290 nan 0.000 0.486 232 G N 1.750 110.468 108.800 -0.138 0.000 2.249 232 G HA2 -0.245 3.715 3.960 0.000 0.000 0.273 232 G HA3 -0.245 3.715 3.960 0.000 0.000 0.273 232 G C -0.150 174.706 174.900 -0.074 0.000 1.036 232 G CA 0.226 45.243 45.100 -0.138 0.000 0.824 232 G HN 0.509 nan 8.290 nan 0.000 0.504 233 E N -0.507 119.663 120.200 -0.050 0.000 2.248 233 E HA 0.386 4.736 4.350 0.000 0.000 0.272 233 E C 0.475 177.066 176.600 -0.014 0.000 1.008 233 E CA -0.955 55.428 56.400 -0.029 0.000 0.856 233 E CB 1.148 30.835 29.700 -0.021 0.000 1.120 233 E HN 0.230 nan 8.360 nan 0.000 0.397 234 K N 2.559 122.956 120.400 -0.006 0.000 2.402 234 K HA -0.070 4.250 4.320 0.000 0.000 0.279 234 K C -0.767 175.843 176.600 0.015 0.000 1.082 234 K CA 0.856 57.145 56.287 0.004 0.000 1.080 234 K CB 0.221 32.723 32.500 0.003 0.000 0.899 234 K HN 0.319 nan 8.250 nan 0.000 0.469 235 E N 2.738 122.954 120.200 0.026 0.000 2.481 235 E HA 0.233 4.583 4.350 0.000 0.000 0.301 235 E C -0.306 176.342 176.600 0.081 0.000 0.948 235 E CA 0.382 56.813 56.400 0.052 0.000 0.804 235 E CB 1.516 31.244 29.700 0.047 0.000 1.265 235 E HN 0.883 nan 8.360 nan 0.000 0.406 236 G N 2.413 111.270 108.800 0.096 0.000 2.697 236 G HA2 -0.244 3.716 3.960 0.000 0.000 0.240 236 G HA3 -0.244 3.716 3.960 0.000 0.000 0.240 236 G C -0.423 174.515 174.900 0.063 0.000 1.346 236 G CA 0.005 45.173 45.100 0.112 0.000 0.887 236 G HN 0.482 nan 8.290 nan 0.000 0.569 237 T N 0.391 114.988 114.554 0.071 0.000 2.855 237 T HA 0.567 4.917 4.350 0.000 0.000 0.281 237 T C -0.237 174.499 174.700 0.060 0.000 1.007 237 T CA -0.287 61.843 62.100 0.050 0.000 1.009 237 T CB 1.845 70.737 68.868 0.041 0.000 0.983 237 T HN 1.006 nan 8.240 nan 0.000 0.455 238 L N 3.623 124.868 121.223 0.037 0.000 2.309 238 L HA 0.681 5.021 4.340 0.000 0.000 0.282 238 L C -1.217 175.636 176.870 -0.028 0.000 1.036 238 L CA -0.637 54.219 54.840 0.027 0.000 0.806 238 L CB 0.634 42.713 42.059 0.033 0.000 1.220 238 L HN 0.626 nan 8.230 nan 0.000 0.429 239 I N 5.188 125.721 120.570 -0.061 0.000 2.439 239 I HA 0.484 4.654 4.170 0.000 0.000 0.283 239 I C 0.015 175.915 176.117 -0.362 0.000 1.023 239 I CA -0.215 60.966 61.300 -0.198 0.000 1.100 239 I CB 1.574 39.502 38.000 -0.120 0.000 1.238 239 I HN 0.822 nan 8.210 nan 0.000 0.445 240 T N 1.154 115.453 114.554 -0.425 0.000 2.544 240 T HA 0.566 4.916 4.350 0.000 0.000 0.244 240 T C -0.189 174.323 174.700 -0.313 0.000 0.829 240 T CA -0.463 61.439 62.100 -0.331 0.000 1.210 240 T CB 2.002 70.827 68.868 -0.072 0.000 1.487 240 T HN 0.690 nan 8.240 nan 0.000 0.488 241 E N 0.000 120.200 120.200 0.001 0.000 2.725 241 E HA 0.000 4.350 4.350 0.000 0.000 0.291 241 E CA 0.000 56.455 56.400 0.091 0.000 0.976 241 E CB 0.000 29.723 29.700 0.038 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440