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 2a6v_1_A DATA FIRST_RESID 9 DATA SEQUENCE KWNKGYSLPN LLEVTDQQKE LSQWTLGDKV KLEEGRFVLT PGKNTKGSLW DATA SEQUENCE LKPEYSIKDA MTIEWTFRSF GFRGSTKGGL AFWLKQGNEG DSTELFGGSS DATA SEQUENCE KKFNGLMILL RLDDKLGESV TAYLNDGTKD LDIESSPYFA ScLFQYQDSM DATA SEQUENCE VPSTLRLTYN PLDNHLLKLQ MDNRVcFQTR KVKFMGSSPF RIGTSAINDA DATA SEQUENCE SKESFEILKM KLYDGVIE 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.651 176.600 0.085 0.000 0.988 9 K CA 0.000 56.289 56.287 0.003 0.000 0.838 9 K CB 0.000 32.598 32.500 0.163 0.000 1.064 10 W N 3.227 124.465 121.300 -0.102 0.000 2.303 10 W HA 0.611 5.271 4.660 -0.000 0.000 0.334 10 W C 0.159 176.575 176.519 -0.171 0.000 1.197 10 W CA -0.714 56.369 57.345 -0.437 0.000 1.262 10 W CB 0.122 29.095 29.460 -0.812 0.000 1.153 10 W HN 0.061 nan 8.180 nan 0.000 0.596 11 N N 2.575 121.344 118.700 0.114 0.000 2.415 11 N HA 0.038 4.777 4.740 -0.000 0.000 0.250 11 N C 0.698 176.366 175.510 0.264 0.000 1.127 11 N CA 0.039 53.184 53.050 0.159 0.000 0.945 11 N CB 0.670 39.278 38.487 0.202 0.000 1.196 11 N HN 0.653 nan 8.380 nan 0.000 0.499 12 K N 2.061 122.583 120.400 0.204 0.000 2.103 12 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 12 K C 1.672 178.390 176.600 0.197 0.000 1.048 12 K CA 1.434 57.873 56.287 0.253 0.000 0.930 12 K CB -0.033 32.551 32.500 0.140 0.000 0.716 12 K HN 0.600 nan 8.250 nan 0.000 0.444 13 G N -0.287 108.599 108.800 0.142 0.000 2.470 13 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 13 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 13 G C 0.654 175.431 174.900 -0.205 0.000 1.121 13 G CA 0.696 45.789 45.100 -0.012 0.000 0.766 13 G HN 0.310 nan 8.290 nan 0.000 0.553 14 Y N 0.664 120.996 120.300 0.053 0.000 2.720 14 Y HA 0.454 5.004 4.550 -0.000 0.000 0.268 14 Y C 0.611 176.536 175.900 0.040 0.000 1.142 14 Y CA -0.549 57.535 58.100 -0.026 0.000 1.193 14 Y CB 0.667 39.090 38.460 -0.061 0.000 1.176 14 Y HN 0.004 nan 8.280 nan 0.000 0.542 15 S N 0.055 115.916 115.700 0.268 0.000 2.638 15 S HA 0.579 5.049 4.470 -0.000 0.000 0.302 15 S C -0.596 174.259 174.600 0.424 0.000 1.096 15 S CA -0.799 57.546 58.200 0.243 0.000 0.953 15 S CB 1.710 64.946 63.200 0.059 0.000 1.107 15 S HN 0.102 nan 8.310 nan 0.000 0.503 16 L N 3.249 124.551 121.223 0.132 0.000 2.417 16 L HA 0.362 4.702 4.340 -0.000 0.000 0.268 16 L C -1.791 175.063 176.870 -0.028 0.000 1.158 16 L CA -1.656 53.132 54.840 -0.086 0.000 0.819 16 L CB 0.469 42.331 42.059 -0.329 0.000 1.112 16 L HN 0.414 nan 8.230 nan 0.000 0.458 17 P HA -0.023 nan 4.420 nan 0.000 0.274 17 P C -0.860 176.414 177.300 -0.043 0.000 1.256 17 P CA -0.567 62.553 63.100 0.033 0.000 0.795 17 P CB 0.433 32.167 31.700 0.057 0.000 1.038 18 N N 1.156 119.844 118.700 -0.020 0.000 2.427 18 N HA -0.008 4.732 4.740 -0.000 0.000 0.269 18 N C 1.225 176.691 175.510 -0.073 0.000 1.235 18 N CA 0.098 53.114 53.050 -0.057 0.000 0.934 18 N CB 0.097 38.573 38.487 -0.018 0.000 1.121 18 N HN 0.306 nan 8.380 nan 0.000 0.480 19 L N 3.333 124.485 121.223 -0.119 0.000 2.083 19 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 19 L C 2.176 178.956 176.870 -0.149 0.000 1.083 19 L CA 0.648 55.382 54.840 -0.177 0.000 0.752 19 L CB -0.278 41.623 42.059 -0.265 0.000 0.899 19 L HN 0.501 nan 8.230 nan 0.000 0.433 20 L N 0.089 121.246 121.223 -0.110 0.000 2.093 20 L HA -0.168 4.171 4.340 -0.000 0.000 0.208 20 L C 2.171 179.003 176.870 -0.063 0.000 1.085 20 L CA 1.771 56.559 54.840 -0.087 0.000 0.755 20 L CB -0.374 41.644 42.059 -0.068 0.000 0.904 20 L HN 0.196 nan 8.230 nan 0.000 0.435 21 E N -1.073 119.099 120.200 -0.047 0.000 2.502 21 E HA 0.031 4.381 4.350 -0.000 0.000 0.194 21 E C 0.390 176.978 176.600 -0.021 0.000 1.062 21 E CA -0.273 56.112 56.400 -0.024 0.000 0.867 21 E CB 0.197 29.894 29.700 -0.005 0.000 0.888 21 E HN 0.202 nan 8.360 nan 0.000 0.510 22 V N 2.074 121.966 119.914 -0.038 0.000 2.617 22 V HA -0.107 4.012 4.120 -0.000 0.000 0.304 22 V C 1.501 177.583 176.094 -0.020 0.000 1.040 22 V CA 1.492 63.775 62.300 -0.028 0.000 1.149 22 V CB 1.028 32.820 31.823 -0.052 0.000 0.914 22 V HN 0.384 nan 8.190 nan 0.000 0.487 23 T N -0.887 113.665 114.554 -0.004 0.000 2.955 23 T HA 0.142 4.492 4.350 -0.000 0.000 0.251 23 T C 0.353 175.056 174.700 0.006 0.000 1.002 23 T CA 0.120 62.220 62.100 -0.001 0.000 0.970 23 T CB 0.367 69.237 68.868 0.004 0.000 1.091 23 T HN 0.554 nan 8.240 nan 0.000 0.495 24 D N 1.038 121.446 120.400 0.014 0.000 2.375 24 D HA 0.257 4.897 4.640 -0.000 0.000 0.259 24 D C 0.893 177.213 176.300 0.033 0.000 1.235 24 D CA -0.358 53.656 54.000 0.023 0.000 0.924 24 D CB 1.724 42.540 40.800 0.027 0.000 1.143 24 D HN 0.228 nan 8.370 nan 0.000 0.529 25 Q N 2.202 122.021 119.800 0.032 0.000 2.112 25 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 25 Q C 1.635 177.681 176.000 0.077 0.000 0.987 25 Q CA 1.941 57.774 55.803 0.050 0.000 0.858 25 Q CB 0.242 29.009 28.738 0.048 0.000 0.905 25 Q HN 0.575 nan 8.270 nan 0.000 0.420 26 Q N -0.140 119.700 119.800 0.066 0.000 2.079 26 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 26 Q C 1.931 177.976 176.000 0.075 0.000 0.974 26 Q CA 1.652 57.499 55.803 0.072 0.000 0.840 26 Q CB -0.017 28.754 28.738 0.055 0.000 0.898 26 Q HN 0.269 nan 8.270 nan 0.000 0.430 27 K N 0.144 120.582 120.400 0.063 0.000 2.031 27 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 27 K C 1.527 178.176 176.600 0.081 0.000 1.049 27 K CA 1.606 57.930 56.287 0.062 0.000 0.939 27 K CB 0.119 32.648 32.500 0.047 0.000 0.717 27 K HN 0.209 nan 8.250 nan 0.000 0.438 28 E N 0.069 120.319 120.200 0.085 0.000 2.371 28 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 28 E C 0.941 177.633 176.600 0.154 0.000 1.012 28 E CA 0.412 56.872 56.400 0.101 0.000 0.860 28 E CB 0.285 30.029 29.700 0.073 0.000 0.811 28 E HN 0.304 nan 8.360 nan 0.000 0.502 29 L N 0.826 122.153 121.223 0.173 0.000 2.818 29 L HA 0.120 4.460 4.340 -0.000 0.000 0.243 29 L C 1.890 178.929 176.870 0.281 0.000 1.185 29 L CA -0.119 54.884 54.840 0.271 0.000 0.988 29 L CB 0.252 42.462 42.059 0.252 0.000 1.292 29 L HN 0.080 nan 8.230 nan 0.000 0.519 30 S N 0.026 115.838 115.700 0.186 0.000 2.419 30 S HA -0.227 4.243 4.470 -0.000 0.000 0.233 30 S C 1.774 176.429 174.600 0.092 0.000 1.016 30 S CA 1.029 59.302 58.200 0.122 0.000 0.974 30 S CB -0.170 63.074 63.200 0.075 0.000 0.786 30 S HN 0.659 nan 8.310 nan 0.000 0.492 31 Q N -0.789 119.067 119.800 0.092 0.000 2.403 31 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 31 Q C -0.704 175.157 176.000 -0.231 0.000 0.932 31 Q CA -0.141 55.601 55.803 -0.101 0.000 0.945 31 Q CB -0.230 28.389 28.738 -0.199 0.000 1.045 31 Q HN 0.737 nan 8.270 nan 0.000 0.511 32 W N 1.072 122.398 121.300 0.043 0.000 2.666 32 W HA 0.425 5.085 4.660 -0.000 0.000 0.334 32 W C -0.581 175.977 176.519 0.065 0.000 1.051 32 W CA -0.592 56.792 57.345 0.066 0.000 1.224 32 W CB 1.995 31.494 29.460 0.064 0.000 1.405 32 W HN -0.286 nan 8.180 nan 0.000 0.513 33 T N 4.189 118.931 114.554 0.313 0.000 2.749 33 T HA 0.423 4.773 4.350 -0.000 0.000 0.287 33 T C -0.673 174.164 174.700 0.227 0.000 0.970 33 T CA -0.564 61.672 62.100 0.227 0.000 0.980 33 T CB 0.347 69.326 68.868 0.185 0.000 0.924 33 T HN -0.044 nan 8.240 nan 0.000 0.456 34 L N 3.732 125.038 121.223 0.139 0.000 2.260 34 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 34 L C 0.878 177.795 176.870 0.079 0.000 1.057 34 L CA 0.085 54.962 54.840 0.060 0.000 0.811 34 L CB 0.847 42.935 42.059 0.048 0.000 1.184 34 L HN 0.770 nan 8.230 nan 0.000 0.429 35 G N 1.416 110.264 108.800 0.081 0.000 2.388 35 G HA2 0.529 4.489 3.960 -0.000 0.000 0.330 35 G HA3 0.529 4.489 3.960 -0.000 0.000 0.330 35 G C -0.324 174.609 174.900 0.055 0.000 1.142 35 G CA -0.170 44.981 45.100 0.085 0.000 0.908 35 G HN 0.690 nan 8.290 nan 0.000 0.473 36 D N 0.266 120.694 120.400 0.046 0.000 3.685 36 D HA -0.186 4.454 4.640 -0.000 0.000 0.152 36 D C 0.918 177.244 176.300 0.043 0.000 0.966 36 D CA 1.113 55.136 54.000 0.038 0.000 1.085 36 D CB -0.269 40.550 40.800 0.033 0.000 0.521 36 D HN 0.416 nan 8.370 nan 0.000 0.543 37 K N 0.791 121.219 120.400 0.046 0.000 2.417 37 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 37 K C 0.320 176.963 176.600 0.071 0.000 1.023 37 K CA -0.061 56.258 56.287 0.055 0.000 1.122 37 K CB 0.162 32.694 32.500 0.053 0.000 0.850 37 K HN 0.279 nan 8.250 nan 0.000 0.521 38 V N 3.383 123.335 119.914 0.064 0.000 2.617 38 V HA -0.073 4.046 4.120 -0.000 0.000 0.304 38 V C -0.027 176.155 176.094 0.146 0.000 1.040 38 V CA 0.385 62.735 62.300 0.083 0.000 1.149 38 V CB -0.053 31.762 31.823 -0.015 0.000 0.914 38 V HN 0.410 nan 8.190 nan 0.000 0.487 39 K N 5.706 126.237 120.400 0.218 0.000 2.464 39 K HA 0.621 4.941 4.320 -0.000 0.000 0.253 39 K C -1.274 175.498 176.600 0.287 0.000 0.933 39 K CA -1.061 55.362 56.287 0.228 0.000 0.801 39 K CB 1.971 34.549 32.500 0.130 0.000 1.271 39 K HN 0.466 nan 8.250 nan 0.000 0.430 40 L N 1.969 123.302 121.223 0.182 0.000 2.315 40 L HA 0.325 4.665 4.340 -0.000 0.000 0.283 40 L C -0.911 175.906 176.870 -0.088 0.000 1.089 40 L CA 0.609 55.353 54.840 -0.160 0.000 0.833 40 L CB 0.365 42.219 42.059 -0.342 0.000 1.170 40 L HN 0.918 nan 8.230 nan 0.000 0.442 41 E N 3.862 124.005 120.200 -0.096 0.000 2.265 41 E HA 0.294 4.643 4.350 -0.000 0.000 0.262 41 E C -0.827 175.730 176.600 -0.072 0.000 0.889 41 E CA -0.411 55.959 56.400 -0.051 0.000 0.789 41 E CB 0.765 30.464 29.700 -0.003 0.000 1.221 41 E HN 0.553 nan 8.360 nan 0.000 0.414 42 E N 2.907 123.066 120.200 -0.069 0.000 2.199 42 E HA -0.283 4.067 4.350 -0.000 0.000 0.208 42 E C 0.542 177.088 176.600 -0.091 0.000 1.310 42 E CA 1.418 57.777 56.400 -0.069 0.000 0.709 42 E CB -1.588 28.081 29.700 -0.053 0.000 1.127 42 E HN 1.074 nan 8.360 nan 0.000 0.354 43 G N -0.012 108.713 108.800 -0.126 0.000 2.176 43 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.253 43 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.253 43 G C 0.162 174.959 174.900 -0.172 0.000 0.979 43 G CA 0.561 45.575 45.100 -0.144 0.000 0.641 43 G HN 0.586 nan 8.290 nan 0.000 0.530 44 R N -0.839 119.554 120.500 -0.180 0.000 2.739 44 R HA 0.719 5.059 4.340 -0.000 0.000 0.271 44 R C -1.436 174.762 176.300 -0.170 0.000 1.010 44 R CA -1.609 54.394 56.100 -0.162 0.000 0.897 44 R CB 0.112 30.388 30.300 -0.039 0.000 1.236 44 R HN 0.139 nan 8.270 nan 0.000 0.466 45 F N 0.573 120.527 119.950 0.007 0.000 2.427 45 F HA 0.349 4.876 4.527 -0.000 0.000 0.352 45 F C 0.454 176.285 175.800 0.052 0.000 1.100 45 F CA -0.349 57.663 58.000 0.019 0.000 1.191 45 F CB 1.512 40.515 39.000 0.005 0.000 1.128 45 F HN 0.117 nan 8.300 nan 0.000 0.533 46 V N 6.348 126.422 119.914 0.265 0.000 2.311 46 V HA 0.144 4.264 4.120 -0.000 0.000 0.275 46 V C 0.930 177.137 176.094 0.189 0.000 1.022 46 V CA -0.386 62.033 62.300 0.198 0.000 0.830 46 V CB 0.977 32.887 31.823 0.144 0.000 1.012 46 V HN 0.772 nan 8.190 nan 0.000 0.452 47 L N 3.428 124.758 121.223 0.178 0.000 2.109 47 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 47 L C 1.457 178.405 176.870 0.130 0.000 1.086 47 L CA 1.421 56.334 54.840 0.120 0.000 0.760 47 L CB -0.107 42.001 42.059 0.081 0.000 0.910 47 L HN 0.848 nan 8.230 nan 0.000 0.437 48 T N -4.301 110.357 114.554 0.174 0.000 3.504 48 T HA 0.291 4.641 4.350 -0.000 0.000 0.286 48 T C -2.003 172.768 174.700 0.119 0.000 1.530 48 T CA -1.418 60.777 62.100 0.159 0.000 1.652 48 T CB 0.781 69.798 68.868 0.249 0.000 0.895 48 T HN -0.077 nan 8.240 nan 0.000 0.674 49 P HA 0.181 nan 4.420 nan 0.000 0.229 49 P C 0.871 178.206 177.300 0.058 0.000 1.160 49 P CA 0.481 63.630 63.100 0.082 0.000 0.777 49 P CB 0.142 31.890 31.700 0.080 0.000 0.814 50 G N -0.310 108.519 108.800 0.049 0.000 2.685 50 G HA2 0.422 4.382 3.960 -0.000 0.000 0.298 50 G HA3 0.422 4.382 3.960 -0.000 0.000 0.298 50 G C -1.088 173.821 174.900 0.015 0.000 1.277 50 G CA -0.755 44.362 45.100 0.028 0.000 0.986 50 G HN -0.160 nan 8.290 nan 0.000 0.487 51 K N 1.548 121.947 120.400 -0.003 0.000 2.451 51 K HA 0.066 4.386 4.320 -0.000 0.000 0.280 51 K C -0.044 176.551 176.600 -0.009 0.000 1.020 51 K CA 0.024 56.299 56.287 -0.021 0.000 1.008 51 K CB 0.213 32.695 32.500 -0.029 0.000 0.917 51 K HN 0.486 nan 8.250 nan 0.000 0.478 52 N N 1.536 120.230 118.700 -0.010 0.000 2.738 52 N HA -0.151 4.589 4.740 -0.000 0.000 0.249 52 N C -0.775 174.743 175.510 0.013 0.000 1.047 52 N CA 1.454 54.503 53.050 -0.001 0.000 0.707 52 N CB -1.216 37.264 38.487 -0.012 0.000 0.937 52 N HN 0.833 nan 8.380 nan 0.000 0.545 53 T N -2.542 112.031 114.554 0.033 0.000 2.940 53 T HA 0.687 5.037 4.350 -0.000 0.000 0.288 53 T C 0.162 174.894 174.700 0.054 0.000 1.033 53 T CA -0.770 61.355 62.100 0.041 0.000 1.033 53 T CB 2.842 71.741 68.868 0.050 0.000 1.079 53 T HN 0.082 nan 8.240 nan 0.000 0.496 54 K N -0.172 120.253 120.400 0.043 0.000 2.328 54 K HA 0.771 5.091 4.320 -0.000 0.000 0.246 54 K C -0.383 176.242 176.600 0.041 0.000 0.955 54 K CA -1.031 55.278 56.287 0.038 0.000 0.817 54 K CB 2.316 34.828 32.500 0.019 0.000 1.208 54 K HN 0.995 nan 8.250 nan 0.000 0.432 55 G N -0.052 108.767 108.800 0.032 0.000 2.673 55 G HA2 0.535 4.495 3.960 -0.000 0.000 0.292 55 G HA3 0.535 4.495 3.960 -0.000 0.000 0.292 55 G C -1.529 173.363 174.900 -0.014 0.000 1.450 55 G CA -0.626 44.487 45.100 0.022 0.000 0.837 55 G HN 0.549 nan 8.290 nan 0.000 0.505 56 S N -0.767 114.922 115.700 -0.018 0.000 2.550 56 S HA 0.793 5.263 4.470 -0.000 0.000 0.270 56 S C -1.379 173.178 174.600 -0.072 0.000 1.145 56 S CA -0.866 57.297 58.200 -0.063 0.000 0.852 56 S CB 1.772 65.015 63.200 0.072 0.000 1.119 56 S HN 0.746 nan 8.310 nan 0.000 0.465 57 L N 1.310 122.440 121.223 -0.155 0.000 2.404 57 L HA 0.612 4.952 4.340 -0.000 0.000 0.272 57 L C -1.704 175.261 176.870 0.158 0.000 0.980 57 L CA -0.265 54.597 54.840 0.037 0.000 0.836 57 L CB 1.467 43.477 42.059 -0.082 0.000 1.238 57 L HN 0.778 nan 8.230 nan 0.000 0.408 58 W N 3.665 125.184 121.300 0.366 0.000 2.739 58 W HA 0.571 5.231 4.660 -0.000 0.000 0.331 58 W C -0.531 175.974 176.519 -0.024 0.000 1.049 58 W CA -0.475 57.000 57.345 0.218 0.000 1.234 58 W CB 1.736 31.234 29.460 0.063 0.000 1.404 58 W HN 0.219 nan 8.180 nan 0.000 0.477 59 L N 3.925 125.066 121.223 -0.137 0.000 2.455 59 L HA 0.067 4.406 4.340 -0.000 0.000 0.272 59 L C 1.431 178.194 176.870 -0.178 0.000 1.174 59 L CA 0.261 54.746 54.840 -0.591 0.000 0.869 59 L CB 0.695 42.396 42.059 -0.596 0.000 1.130 59 L HN 0.592 nan 8.230 nan 0.000 0.474 60 K N 2.938 123.199 120.400 -0.231 0.000 2.001 60 K HA 0.002 4.321 4.320 -0.000 0.000 0.208 60 K C -1.462 175.078 176.600 -0.099 0.000 1.048 60 K CA 0.473 56.691 56.287 -0.115 0.000 0.932 60 K CB -0.843 31.595 32.500 -0.103 0.000 0.715 60 K HN 0.487 nan 8.250 nan 0.000 0.437 61 P HA 0.061 nan 4.420 nan 0.000 0.276 61 P C -0.915 176.446 177.300 0.101 0.000 1.230 61 P CA 0.190 63.248 63.100 -0.070 0.000 0.776 61 P CB 0.752 32.311 31.700 -0.235 0.000 0.888 62 E N 1.392 121.659 120.200 0.111 0.000 2.383 62 E HA 0.061 4.411 4.350 -0.000 0.000 0.264 62 E C -0.778 175.914 176.600 0.153 0.000 1.050 62 E CA -0.105 56.363 56.400 0.113 0.000 0.896 62 E CB 0.407 30.135 29.700 0.047 0.000 0.982 62 E HN 0.442 nan 8.360 nan 0.000 0.424 63 Y N 1.131 121.271 120.300 -0.267 0.000 2.330 63 Y HA 0.189 4.739 4.550 -0.000 0.000 0.336 63 Y C -0.687 174.853 175.900 -0.599 0.000 1.036 63 Y CA -0.443 57.297 58.100 -0.600 0.000 1.125 63 Y CB 1.278 39.206 38.460 -0.887 0.000 1.194 63 Y HN 0.266 nan 8.280 nan 0.000 0.469 64 S N 6.880 122.031 115.700 -0.915 0.000 2.456 64 S HA 0.497 4.967 4.470 -0.000 0.000 0.316 64 S C -0.387 173.746 174.600 -0.779 0.000 1.089 64 S CA -0.679 57.175 58.200 -0.577 0.000 1.101 64 S CB 0.516 63.541 63.200 -0.292 0.000 0.995 64 S HN 0.613 nan 8.310 nan 0.000 0.468 65 I N 3.465 123.864 120.570 -0.286 0.000 2.634 65 I HA 0.124 4.294 4.170 -0.000 0.000 0.284 65 I C 1.424 177.493 176.117 -0.079 0.000 1.124 65 I CA -0.149 61.108 61.300 -0.073 0.000 1.417 65 I CB 0.685 38.850 38.000 0.275 0.000 1.396 65 I HN 0.576 nan 8.210 nan 0.000 0.571 66 K N 3.631 124.002 120.400 -0.047 0.000 2.079 66 K HA -0.012 4.308 4.320 -0.000 0.000 0.214 66 K C 0.745 177.344 176.600 -0.002 0.000 1.024 66 K CA 1.445 57.716 56.287 -0.027 0.000 0.948 66 K CB 0.039 32.528 32.500 -0.018 0.000 0.830 66 K HN 0.577 nan 8.250 nan 0.000 0.452 67 D N -0.679 119.726 120.400 0.008 0.000 2.943 67 D HA 0.228 4.868 4.640 -0.000 0.000 0.282 67 D C -0.067 176.211 176.300 -0.036 0.000 1.148 67 D CA 0.618 54.606 54.000 -0.019 0.000 1.006 67 D CB 0.462 41.251 40.800 -0.020 0.000 1.168 67 D HN 0.304 nan 8.370 nan 0.000 0.450 68 A N -0.228 122.596 122.820 0.007 0.000 2.564 68 A HA 0.825 5.145 4.320 -0.000 0.000 0.288 68 A C -1.340 176.318 177.584 0.124 0.000 1.164 68 A CA -0.590 51.449 52.037 0.004 0.000 0.712 68 A CB 1.561 20.532 19.000 -0.048 0.000 1.303 68 A HN 0.173 nan 8.150 nan 0.000 0.418 69 M N -1.137 118.558 119.600 0.157 0.000 2.578 69 M HA 0.794 5.274 4.480 -0.000 0.000 0.276 69 M C -1.340 175.055 176.300 0.158 0.000 1.245 69 M CA -0.261 55.161 55.300 0.204 0.000 0.871 69 M CB 2.168 34.947 32.600 0.298 0.000 1.722 69 M HN 0.414 nan 8.290 nan 0.000 0.473 70 T N 2.415 117.062 114.554 0.156 0.000 2.881 70 T HA 0.731 5.080 4.350 -0.000 0.000 0.290 70 T C -0.891 173.900 174.700 0.152 0.000 1.000 70 T CA -0.487 61.691 62.100 0.130 0.000 0.978 70 T CB 1.339 70.250 68.868 0.072 0.000 0.997 70 T HN 0.605 nan 8.240 nan 0.000 0.443 71 I N 2.570 123.189 120.570 0.082 0.000 2.465 71 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 71 I C -0.151 175.954 176.117 -0.020 0.000 1.014 71 I CA -0.697 60.606 61.300 0.005 0.000 1.093 71 I CB 2.035 40.045 38.000 0.017 0.000 1.267 71 I HN 0.527 nan 8.210 nan 0.000 0.431 72 E N 5.464 125.610 120.200 -0.091 0.000 2.185 72 E HA 0.298 4.648 4.350 -0.000 0.000 0.261 72 E C -1.777 174.719 176.600 -0.173 0.000 0.879 72 E CA -0.601 55.760 56.400 -0.065 0.000 0.756 72 E CB 1.635 31.344 29.700 0.016 0.000 1.152 72 E HN 0.374 nan 8.360 nan 0.000 0.416 73 W N 1.805 123.056 121.300 -0.083 0.000 2.429 73 W HA 0.301 4.961 4.660 -0.000 0.000 0.314 73 W C -0.072 176.488 176.519 0.069 0.000 1.062 73 W CA -0.443 56.885 57.345 -0.028 0.000 1.211 73 W CB 1.861 31.197 29.460 -0.208 0.000 1.305 73 W HN 0.201 nan 8.180 nan 0.000 0.476 74 T N 5.228 119.981 114.554 0.330 0.000 2.758 74 T HA 0.593 4.942 4.350 -0.000 0.000 0.285 74 T C -0.914 173.976 174.700 0.317 0.000 0.981 74 T CA -0.343 61.875 62.100 0.198 0.000 0.965 74 T CB 0.146 69.048 68.868 0.058 0.000 0.927 74 T HN 0.253 nan 8.240 nan 0.000 0.448 75 F N 1.431 121.498 119.950 0.194 0.000 2.685 75 F HA 0.884 5.411 4.527 -0.000 0.000 0.315 75 F C -0.796 175.133 175.800 0.215 0.000 1.126 75 F CA -1.538 56.604 58.000 0.236 0.000 0.950 75 F CB 1.640 40.838 39.000 0.330 0.000 1.360 75 F HN 0.595 nan 8.300 nan 0.000 0.469 76 R N 0.635 121.340 120.500 0.343 0.000 2.734 76 R HA 0.732 5.072 4.340 -0.000 0.000 0.271 76 R C -1.972 174.602 176.300 0.456 0.000 1.021 76 R CA -0.976 55.300 56.100 0.294 0.000 0.893 76 R CB 1.622 31.999 30.300 0.129 0.000 1.244 76 R HN 0.829 nan 8.270 nan 0.000 0.464 77 S N 1.250 117.200 115.700 0.417 0.000 2.498 77 S HA 0.624 5.094 4.470 -0.000 0.000 0.317 77 S C -1.586 173.142 174.600 0.213 0.000 1.090 77 S CA -0.672 57.677 58.200 0.249 0.000 1.089 77 S CB 0.617 63.999 63.200 0.304 0.000 0.997 77 S HN 0.448 nan 8.310 nan 0.000 0.470 78 F N 3.763 123.704 119.950 -0.014 0.000 2.551 78 F HA 0.710 5.237 4.527 -0.000 0.000 0.316 78 F C 0.854 176.648 175.800 -0.010 0.000 1.089 78 F CA 0.401 58.398 58.000 -0.005 0.000 0.915 78 F CB 1.730 40.737 39.000 0.011 0.000 1.186 78 F HN 0.820 nan 8.300 nan 0.000 0.456 79 G N 3.452 111.637 108.800 -1.025 0.000 2.213 79 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.226 79 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.226 79 G C -0.623 174.126 174.900 -0.251 0.000 0.992 79 G CA 0.126 44.748 45.100 -0.796 0.000 0.632 79 G HN 1.037 nan 8.290 nan 0.000 0.511 80 F N 1.060 120.814 119.950 -0.327 0.000 2.588 80 F HA 0.764 5.291 4.527 0.000 0.000 0.318 80 F C -0.603 175.092 175.800 -0.175 0.000 1.155 80 F CA -1.333 56.541 58.000 -0.211 0.000 0.967 80 F CB 1.600 40.505 39.000 -0.159 0.000 1.236 80 F HN 0.202 nan 8.300 nan 0.000 0.455 81 R N 4.545 124.440 120.500 -1.009 0.000 2.476 81 R HA 0.804 5.144 4.340 -0.000 0.000 0.305 81 R C -0.704 174.870 176.300 -1.210 0.000 0.965 81 R CA -0.218 55.336 56.100 -0.910 0.000 0.867 81 R CB 1.587 31.602 30.300 -0.475 0.000 1.176 81 R HN 1.122 nan 8.270 nan 0.000 0.447 82 G N 0.868 109.063 108.800 -1.008 0.000 2.356 82 G HA2 0.016 3.976 3.960 -0.000 0.000 0.288 82 G HA3 0.016 3.976 3.960 -0.000 0.000 0.288 82 G C -1.478 173.376 174.900 -0.076 0.000 1.302 82 G CA -0.627 44.168 45.100 -0.508 0.000 0.887 82 G HN 0.508 nan 8.290 nan 0.000 0.521 83 S N -0.798 114.974 115.700 0.120 0.000 2.549 83 S HA 0.621 5.090 4.470 -0.000 0.000 0.283 83 S C 0.206 174.987 174.600 0.301 0.000 1.320 83 S CA 1.222 59.526 58.200 0.173 0.000 1.058 83 S CB 0.638 63.910 63.200 0.119 0.000 0.882 83 S HN 1.782 nan 8.310 nan 0.000 0.498 84 T N 3.227 117.931 114.554 0.251 0.000 2.907 84 T HA 0.324 4.674 4.350 -0.000 0.000 0.344 84 T C -0.516 174.312 174.700 0.212 0.000 1.675 84 T CA -0.689 61.553 62.100 0.236 0.000 1.076 84 T CB 0.785 69.854 68.868 0.336 0.000 1.483 84 T HN 0.526 nan 8.240 nan 0.000 0.487 85 K N 1.359 121.862 120.400 0.171 0.000 2.374 85 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 85 K C 1.179 177.925 176.600 0.243 0.000 1.023 85 K CA 0.154 56.548 56.287 0.178 0.000 1.103 85 K CB 0.153 32.707 32.500 0.090 0.000 0.848 85 K HN 0.726 nan 8.250 nan 0.000 0.528 86 G N 0.332 109.295 108.800 0.272 0.000 2.594 86 G HA2 0.407 4.366 3.960 -0.000 0.000 0.243 86 G HA3 0.407 4.366 3.960 -0.000 0.000 0.243 86 G C 0.057 175.210 174.900 0.423 0.000 1.229 86 G CA 0.177 45.486 45.100 0.348 0.000 0.843 86 G HN 0.234 nan 8.290 nan 0.000 0.578 87 G N -1.185 107.736 108.800 0.201 0.000 2.506 87 G HA2 0.561 4.521 3.960 -0.000 0.000 0.292 87 G HA3 0.561 4.521 3.960 -0.000 0.000 0.292 87 G C -2.065 172.281 174.900 -0.924 0.000 1.425 87 G CA -0.701 44.230 45.100 -0.282 0.000 0.788 87 G HN 1.178 nan 8.290 nan 0.000 0.490 88 L N 0.504 121.076 121.223 -1.084 0.000 2.376 88 L HA 0.908 5.248 4.340 -0.000 0.000 0.275 88 L C -0.005 176.220 176.870 -1.075 0.000 0.987 88 L CA -0.645 53.522 54.840 -1.122 0.000 0.828 88 L CB 1.359 42.770 42.059 -1.079 0.000 1.249 88 L HN 1.232 nan 8.230 nan 0.000 0.409 89 A N 4.323 126.489 122.820 -1.090 0.000 2.350 89 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 89 A C -1.477 175.186 177.584 -1.536 0.000 1.118 89 A CA -0.358 50.957 52.037 -1.204 0.000 0.783 89 A CB 0.686 19.009 19.000 -1.129 0.000 1.236 89 A HN 0.559 nan 8.150 nan 0.000 0.457 90 F N 0.397 119.751 119.950 -0.993 0.000 2.482 90 F HA 0.610 5.137 4.527 -0.000 0.000 0.331 90 F C -0.742 174.670 175.800 -0.647 0.000 1.115 90 F CA -0.142 57.368 58.000 -0.816 0.000 0.955 90 F CB 1.723 40.305 39.000 -0.696 0.000 1.136 90 F HN 0.603 nan 8.300 nan 0.000 0.452 91 W N 4.429 125.681 121.300 -0.080 0.000 2.736 91 W HA 0.766 5.426 4.660 0.000 0.000 0.335 91 W C -1.377 175.297 176.519 0.259 0.000 1.059 91 W CA -0.687 56.692 57.345 0.056 0.000 1.226 91 W CB 1.535 31.007 29.460 0.020 0.000 1.416 91 W HN 0.155 nan 8.180 nan 0.000 0.505 92 L N 3.897 125.467 121.223 0.578 0.000 2.372 92 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 92 L C -0.273 177.004 176.870 0.678 0.000 0.989 92 L CA -0.854 54.343 54.840 0.595 0.000 0.841 92 L CB 1.051 43.288 42.059 0.298 0.000 1.225 92 L HN 0.388 nan 8.230 nan 0.000 0.414 93 K N 3.443 124.234 120.400 0.651 0.000 2.375 93 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 93 K C -1.081 175.724 176.600 0.341 0.000 0.942 93 K CA -0.789 55.755 56.287 0.428 0.000 0.806 93 K CB 3.257 35.948 32.500 0.319 0.000 1.227 93 K HN 0.581 nan 8.250 nan 0.000 0.430 94 Q N -0.111 119.760 119.800 0.119 0.000 2.496 94 Q HA 0.758 5.098 4.340 -0.000 0.000 0.286 94 Q C 0.024 176.038 176.000 0.024 0.000 1.103 94 Q CA -1.003 54.864 55.803 0.108 0.000 0.813 94 Q CB 1.843 30.620 28.738 0.065 0.000 1.444 94 Q HN 0.693 nan 8.270 nan 0.000 0.443 95 G N 0.940 109.758 108.800 0.031 0.000 2.760 95 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 95 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 95 G C -0.335 174.556 174.900 -0.016 0.000 1.359 95 G CA -0.128 44.971 45.100 -0.001 0.000 0.861 95 G HN 0.749 nan 8.290 nan 0.000 0.541 96 N N 1.183 119.866 118.700 -0.028 0.000 1.992 96 N HA 0.162 4.902 4.740 -0.000 0.000 0.177 96 N C 1.049 176.515 175.510 -0.073 0.000 1.128 96 N CA 2.064 55.088 53.050 -0.043 0.000 0.961 96 N CB -0.282 38.182 38.487 -0.039 0.000 0.990 96 N HN 1.240 nan 8.380 nan 0.000 0.458 97 E N -2.674 117.477 120.200 -0.082 0.000 2.209 97 E HA 0.550 4.900 4.350 -0.000 0.000 0.255 97 E C -1.070 175.466 176.600 -0.106 0.000 1.417 97 E CA -0.592 55.734 56.400 -0.122 0.000 0.922 97 E CB 0.325 29.936 29.700 -0.149 0.000 1.520 97 E HN 0.563 nan 8.360 nan 0.000 0.464 98 G N -0.556 108.164 108.800 -0.134 0.000 2.349 98 G HA2 0.368 4.328 3.960 -0.000 0.000 0.294 98 G HA3 0.368 4.328 3.960 -0.000 0.000 0.294 98 G C -1.327 173.490 174.900 -0.139 0.000 1.380 98 G CA -0.078 44.956 45.100 -0.110 0.000 0.811 98 G HN 0.428 nan 8.290 nan 0.000 0.519 99 D N 0.164 120.497 120.400 -0.110 0.000 2.368 99 D HA 0.195 4.835 4.640 -0.000 0.000 0.218 99 D C 1.192 177.430 176.300 -0.104 0.000 1.112 99 D CA 0.124 54.055 54.000 -0.114 0.000 0.834 99 D CB 0.901 41.652 40.800 -0.081 0.000 0.953 99 D HN 0.332 nan 8.370 nan 0.000 0.505 100 S N 0.835 116.473 115.700 -0.105 0.000 2.562 100 S HA 0.164 4.634 4.470 -0.000 0.000 0.281 100 S C 1.086 175.626 174.600 -0.100 0.000 1.333 100 S CA 0.023 58.172 58.200 -0.086 0.000 1.052 100 S CB 0.515 63.672 63.200 -0.071 0.000 0.884 100 S HN 0.291 nan 8.310 nan 0.000 0.506 101 T N 0.748 115.260 114.554 -0.070 0.000 3.339 101 T HA 0.299 4.649 4.350 -0.000 0.000 0.292 101 T C 0.777 175.447 174.700 -0.050 0.000 1.012 101 T CA -0.322 61.745 62.100 -0.056 0.000 0.937 101 T CB 0.316 69.166 68.868 -0.030 0.000 1.164 101 T HN 0.581 nan 8.240 nan 0.000 0.509 102 E N 0.991 121.159 120.200 -0.053 0.000 2.204 102 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 102 E C 0.449 176.998 176.600 -0.086 0.000 0.989 102 E CA 0.454 56.817 56.400 -0.061 0.000 0.824 102 E CB -0.165 29.510 29.700 -0.042 0.000 0.756 102 E HN 0.522 nan 8.360 nan 0.000 0.477 103 L N 0.808 122.017 121.223 -0.024 0.000 2.264 103 L HA 0.274 4.614 4.340 -0.000 0.000 0.287 103 L C -0.778 176.198 176.870 0.178 0.000 1.039 103 L CA -0.232 54.633 54.840 0.041 0.000 0.829 103 L CB -0.339 41.857 42.059 0.229 0.000 1.211 103 L HN 0.151 nan 8.230 nan 0.000 0.427 104 F N 4.237 124.214 119.950 0.045 0.000 3.079 104 F HA -0.201 4.326 4.527 -0.000 0.000 0.274 104 F C 1.649 177.457 175.800 0.013 0.000 0.940 104 F CA 1.177 59.172 58.000 -0.010 0.000 0.932 104 F CB -1.845 37.094 39.000 -0.102 0.000 0.891 104 F HN 0.828 nan 8.300 nan 0.000 0.722 105 G N -1.021 107.812 108.800 0.055 0.000 2.166 105 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 105 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 105 G C 1.092 176.034 174.900 0.071 0.000 0.986 105 G CA 0.492 45.617 45.100 0.042 0.000 0.683 105 G HN 1.416 nan 8.290 nan 0.000 0.527 106 G N -1.794 107.060 108.800 0.089 0.000 2.649 106 G HA2 0.553 4.513 3.960 -0.000 0.000 0.199 106 G HA3 0.553 4.513 3.960 -0.000 0.000 0.199 106 G C 0.222 174.906 174.900 -0.360 0.000 1.085 106 G CA 1.413 46.502 45.100 -0.019 0.000 0.804 106 G HN 1.446 nan 8.290 nan 0.000 0.671 107 S N -0.798 114.679 115.700 -0.371 0.000 2.565 107 S HA 0.564 5.034 4.470 -0.000 0.000 0.269 107 S C -0.527 173.968 174.600 -0.174 0.000 1.153 107 S CA -0.043 57.877 58.200 -0.466 0.000 0.835 107 S CB 1.301 63.901 63.200 -1.000 0.000 1.122 107 S HN 0.416 nan 8.310 nan 0.000 0.462 108 S N 1.198 116.835 115.700 -0.106 0.000 2.566 108 S HA 0.189 4.659 4.470 -0.000 0.000 0.280 108 S C 1.234 175.917 174.600 0.138 0.000 1.343 108 S CA 0.139 58.344 58.200 0.007 0.000 1.036 108 S CB 0.304 63.514 63.200 0.016 0.000 0.866 108 S HN 0.694 nan 8.310 nan 0.000 0.526 109 K N 1.578 122.059 120.400 0.136 0.000 2.209 109 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 109 K C 0.604 177.359 176.600 0.258 0.000 1.048 109 K CA 0.971 57.383 56.287 0.209 0.000 0.940 109 K CB -0.053 32.508 32.500 0.101 0.000 0.729 109 K HN 0.454 nan 8.250 nan 0.000 0.451 110 K N 1.126 121.624 120.400 0.163 0.000 2.268 110 K HA 0.140 4.460 4.320 -0.000 0.000 0.276 110 K C -1.091 175.603 176.600 0.157 0.000 1.080 110 K CA -0.363 55.972 56.287 0.079 0.000 0.910 110 K CB 0.306 32.817 32.500 0.018 0.000 1.163 110 K HN -0.115 nan 8.250 nan 0.000 0.465 111 F N 0.739 120.697 119.950 0.013 0.000 2.685 111 F HA 0.473 5.000 4.527 -0.000 0.000 0.315 111 F C -1.276 174.520 175.800 -0.006 0.000 1.126 111 F CA -1.280 56.719 58.000 -0.000 0.000 0.950 111 F CB 1.159 40.181 39.000 0.037 0.000 1.360 111 F HN 0.180 nan 8.300 nan 0.000 0.469 112 N N 0.787 119.533 118.700 0.077 0.000 2.564 112 N HA 0.646 5.385 4.740 -0.000 0.000 0.248 112 N C -0.337 175.140 175.510 -0.054 0.000 0.986 112 N CA 0.426 53.410 53.050 -0.110 0.000 0.921 112 N CB 1.321 39.725 38.487 -0.138 0.000 1.136 112 N HN 1.287 nan 8.380 nan 0.000 0.509 113 G N 1.233 110.009 108.800 -0.041 0.000 2.398 113 G HA2 0.163 4.123 3.960 -0.000 0.000 0.251 113 G HA3 0.163 4.123 3.960 -0.000 0.000 0.251 113 G C -2.211 172.992 174.900 0.505 0.000 1.277 113 G CA -0.695 44.426 45.100 0.035 0.000 0.927 113 G HN 0.454 nan 8.290 nan 0.000 0.477 114 L N 0.525 122.144 121.223 0.660 0.000 2.362 114 L HA 0.926 5.266 4.340 -0.000 0.000 0.275 114 L C -0.319 176.814 176.870 0.439 0.000 0.998 114 L CA -0.696 54.486 54.840 0.569 0.000 0.820 114 L CB 1.740 44.074 42.059 0.458 0.000 1.270 114 L HN 0.843 nan 8.230 nan 0.000 0.415 115 M N 6.310 126.089 119.600 0.298 0.000 2.190 115 M HA 0.554 5.033 4.480 -0.000 0.000 0.312 115 M C -1.752 174.470 176.300 -0.130 0.000 0.990 115 M CA -0.409 54.761 55.300 -0.216 0.000 0.927 115 M CB 1.242 33.575 32.600 -0.446 0.000 1.571 115 M HN 0.611 nan 8.290 nan 0.000 0.427 116 I N 5.916 126.333 120.570 -0.256 0.000 2.330 116 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 116 I C -1.235 174.683 176.117 -0.332 0.000 1.001 116 I CA -0.840 60.362 61.300 -0.163 0.000 1.193 116 I CB 1.656 39.637 38.000 -0.032 0.000 1.345 116 I HN 0.562 nan 8.210 nan 0.000 0.461 117 L N 8.154 129.174 121.223 -0.337 0.000 2.356 117 L HA 0.553 4.893 4.340 -0.000 0.000 0.277 117 L C -1.277 175.330 176.870 -0.438 0.000 0.996 117 L CA -0.453 54.073 54.840 -0.523 0.000 0.822 117 L CB 1.526 43.251 42.059 -0.558 0.000 1.256 117 L HN 0.363 nan 8.230 nan 0.000 0.413 118 L N 6.264 127.153 121.223 -0.557 0.000 2.262 118 L HA 0.719 5.059 4.340 -0.000 0.000 0.288 118 L C 0.066 176.611 176.870 -0.543 0.000 1.035 118 L CA 0.155 54.658 54.840 -0.560 0.000 0.820 118 L CB 0.762 42.348 42.059 -0.789 0.000 1.204 118 L HN 0.812 nan 8.230 nan 0.000 0.424 119 R N 2.617 123.007 120.500 -0.183 0.000 2.762 119 R HA 0.624 4.964 4.340 -0.000 0.000 0.271 119 R C -1.619 174.852 176.300 0.285 0.000 1.038 119 R CA -1.039 55.111 56.100 0.084 0.000 0.906 119 R CB 0.863 31.120 30.300 -0.073 0.000 1.259 119 R HN 0.248 nan 8.270 nan 0.000 0.457 120 L N 2.081 123.469 121.223 0.275 0.000 2.356 120 L HA 0.286 4.626 4.340 -0.000 0.000 0.282 120 L C -0.298 176.663 176.870 0.152 0.000 1.132 120 L CA -0.474 54.483 54.840 0.196 0.000 0.923 120 L CB 0.318 42.481 42.059 0.172 0.000 1.278 120 L HN 0.674 nan 8.230 nan 0.000 0.436 121 D N 1.773 122.245 120.400 0.120 0.000 2.423 121 D HA -0.086 4.554 4.640 -0.000 0.000 0.238 121 D C 1.281 177.653 176.300 0.120 0.000 1.142 121 D CA -0.187 53.883 54.000 0.117 0.000 0.884 121 D CB 1.029 41.872 40.800 0.072 0.000 1.199 121 D HN 0.580 nan 8.370 nan 0.000 0.438 122 D N 2.678 123.159 120.400 0.136 0.000 2.264 122 D HA -0.155 4.485 4.640 -0.000 0.000 0.208 122 D C 0.843 177.201 176.300 0.096 0.000 0.966 122 D CA 1.032 55.099 54.000 0.112 0.000 0.864 122 D CB 0.171 41.037 40.800 0.109 0.000 0.933 122 D HN 0.407 nan 8.370 nan 0.000 0.499 123 K N -0.452 120.013 120.400 0.109 0.000 2.424 123 K HA 0.259 4.579 4.320 -0.000 0.000 0.198 123 K C 2.188 178.837 176.600 0.080 0.000 1.190 123 K CA -0.142 56.200 56.287 0.091 0.000 0.935 123 K CB 0.751 33.311 32.500 0.100 0.000 1.087 123 K HN 0.023 nan 8.250 nan 0.000 0.524 124 L N 0.490 121.763 121.223 0.083 0.000 2.375 124 L HA 0.116 4.456 4.340 -0.000 0.000 0.215 124 L C 1.219 178.117 176.870 0.047 0.000 1.108 124 L CA 0.516 55.388 54.840 0.054 0.000 0.830 124 L CB -0.469 41.601 42.059 0.018 0.000 0.959 124 L HN 0.358 nan 8.230 nan 0.000 0.457 125 G N 0.714 109.549 108.800 0.059 0.000 2.528 125 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.262 125 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.262 125 G C -0.047 174.902 174.900 0.082 0.000 1.200 125 G CA -0.105 45.031 45.100 0.059 0.000 0.951 125 G HN 0.299 nan 8.290 nan 0.000 0.566 126 E N 1.182 121.424 120.200 0.070 0.000 2.383 126 E HA 0.429 4.779 4.350 -0.000 0.000 0.257 126 E C 0.452 177.169 176.600 0.194 0.000 1.079 126 E CA 0.734 57.211 56.400 0.128 0.000 0.934 126 E CB -0.159 29.520 29.700 -0.036 0.000 0.978 126 E HN 1.081 nan 8.360 nan 0.000 0.462 127 S N 1.393 117.261 115.700 0.280 0.000 2.587 127 S HA 0.383 4.853 4.470 -0.000 0.000 0.269 127 S C -0.982 173.678 174.600 0.100 0.000 1.154 127 S CA -1.117 57.183 58.200 0.167 0.000 0.824 127 S CB 1.308 64.518 63.200 0.016 0.000 1.118 127 S HN 0.155 nan 8.310 nan 0.000 0.462 128 V N 2.292 122.216 119.914 0.017 0.000 2.394 128 V HA 0.724 4.844 4.120 -0.000 0.000 0.282 128 V C 0.131 176.086 176.094 -0.231 0.000 1.031 128 V CA -0.058 62.179 62.300 -0.105 0.000 0.881 128 V CB 0.975 32.746 31.823 -0.087 0.000 0.982 128 V HN 1.122 nan 8.190 nan 0.000 0.451 129 T N 1.946 116.318 114.554 -0.304 0.000 2.848 129 T HA 0.835 5.185 4.350 -0.000 0.000 0.285 129 T C -0.439 174.015 174.700 -0.410 0.000 0.995 129 T CA -0.638 61.144 62.100 -0.530 0.000 0.970 129 T CB 1.902 70.405 68.868 -0.609 0.000 0.976 129 T HN 0.907 nan 8.240 nan 0.000 0.441 130 A N 2.891 125.298 122.820 -0.688 0.000 2.303 130 A HA 0.758 5.077 4.320 -0.000 0.000 0.320 130 A C -1.368 175.848 177.584 -0.613 0.000 1.192 130 A CA -0.848 50.808 52.037 -0.636 0.000 0.821 130 A CB 0.535 18.839 19.000 -1.160 0.000 1.188 130 A HN 0.855 nan 8.150 nan 0.000 0.492 131 Y N 1.240 121.547 120.300 0.012 0.000 2.446 131 Y HA 0.591 5.141 4.550 -0.000 0.000 0.345 131 Y C -0.157 176.005 175.900 0.437 0.000 0.984 131 Y CA -0.573 57.681 58.100 0.256 0.000 1.058 131 Y CB 2.197 40.793 38.460 0.227 0.000 1.220 131 Y HN 0.553 nan 8.280 nan 0.000 0.455 132 L N 3.166 124.706 121.223 0.528 0.000 2.329 132 L HA 0.526 4.866 4.340 -0.000 0.000 0.279 132 L C -0.733 176.186 176.870 0.082 0.000 1.014 132 L CA -0.727 54.287 54.840 0.289 0.000 0.814 132 L CB 1.654 43.770 42.059 0.095 0.000 1.257 132 L HN 0.619 nan 8.230 nan 0.000 0.424 133 N N 0.680 119.286 118.700 -0.157 0.000 2.225 133 N HA 0.220 4.960 4.740 -0.000 0.000 0.298 133 N C -0.664 174.644 175.510 -0.337 0.000 1.076 133 N CA -0.578 52.221 53.050 -0.418 0.000 0.792 133 N CB 2.056 39.875 38.487 -1.113 0.000 1.498 133 N HN 0.590 nan 8.380 nan 0.000 0.474 134 D N 1.222 121.477 120.400 -0.241 0.000 2.368 134 D HA 0.241 4.881 4.640 -0.000 0.000 0.218 134 D C 1.030 177.229 176.300 -0.168 0.000 1.112 134 D CA 0.320 54.210 54.000 -0.184 0.000 0.834 134 D CB -0.299 40.430 40.800 -0.119 0.000 0.953 134 D HN 0.788 nan 8.370 nan 0.000 0.505 135 G N 0.269 108.947 108.800 -0.203 0.000 2.176 135 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.253 135 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.253 135 G C 1.141 175.983 174.900 -0.096 0.000 0.979 135 G CA 0.830 45.847 45.100 -0.137 0.000 0.641 135 G HN 0.621 nan 8.290 nan 0.000 0.530 136 T N -3.025 111.472 114.554 -0.096 0.000 3.037 136 T HA 0.486 4.836 4.350 -0.000 0.000 0.251 136 T C 0.758 175.425 174.700 -0.056 0.000 1.079 136 T CA 1.268 63.329 62.100 -0.064 0.000 1.067 136 T CB 0.787 69.622 68.868 -0.056 0.000 0.948 136 T HN 0.475 nan 8.240 nan 0.000 0.496 137 K N 0.457 120.814 120.400 -0.070 0.000 2.482 137 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 137 K C -1.789 174.783 176.600 -0.047 0.000 0.969 137 K CA -0.745 55.513 56.287 -0.048 0.000 0.842 137 K CB 1.966 34.442 32.500 -0.040 0.000 1.359 137 K HN -0.087 nan 8.250 nan 0.000 0.441 138 D N 2.310 122.701 120.400 -0.015 0.000 2.312 138 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 138 D C -0.493 175.821 176.300 0.023 0.000 1.150 138 D CA -0.060 53.947 54.000 0.013 0.000 0.870 138 D CB 0.739 41.550 40.800 0.018 0.000 1.153 138 D HN 0.317 nan 8.370 nan 0.000 0.457 139 L N 2.909 124.165 121.223 0.055 0.000 2.385 139 L HA 0.113 4.453 4.340 -0.000 0.000 0.281 139 L C -0.181 176.728 176.870 0.065 0.000 1.106 139 L CA -0.387 54.497 54.840 0.074 0.000 0.856 139 L CB 0.435 42.586 42.059 0.153 0.000 1.186 139 L HN 0.260 nan 8.230 nan 0.000 0.453 140 D N 4.310 124.740 120.400 0.051 0.000 2.317 140 D HA 0.043 4.683 4.640 -0.000 0.000 0.234 140 D C 0.874 177.206 176.300 0.053 0.000 1.112 140 D CA -0.409 53.617 54.000 0.045 0.000 0.840 140 D CB 1.247 42.072 40.800 0.041 0.000 1.078 140 D HN 0.510 nan 8.370 nan 0.000 0.486 141 I N 3.618 124.214 120.570 0.043 0.000 2.454 141 I HA -0.131 4.039 4.170 -0.000 0.000 0.254 141 I C 1.786 177.984 176.117 0.135 0.000 1.156 141 I CA 1.460 62.790 61.300 0.050 0.000 1.433 141 I CB -0.197 37.877 38.000 0.124 0.000 1.082 141 I HN 0.701 nan 8.210 nan 0.000 0.432 142 E N -0.327 119.940 120.200 0.112 0.000 2.016 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 142 E C 2.182 178.853 176.600 0.118 0.000 0.985 142 E CA 1.570 58.041 56.400 0.119 0.000 0.802 142 E CB -0.128 29.621 29.700 0.082 0.000 0.762 142 E HN 0.570 nan 8.360 nan 0.000 0.448 143 S N -0.373 115.381 115.700 0.090 0.000 2.470 143 S HA 0.129 4.599 4.470 -0.000 0.000 0.222 143 S C 0.936 175.582 174.600 0.076 0.000 1.024 143 S CA -0.271 57.969 58.200 0.068 0.000 0.931 143 S CB 0.316 63.543 63.200 0.044 0.000 0.791 143 S HN 0.008 nan 8.310 nan 0.000 0.513 144 S N 4.608 120.379 115.700 0.118 0.000 2.549 144 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 144 S C -2.367 172.361 174.600 0.214 0.000 1.321 144 S CA -0.800 57.490 58.200 0.150 0.000 1.054 144 S CB 0.512 63.816 63.200 0.174 0.000 0.899 144 S HN 0.445 nan 8.310 nan 0.000 0.497 145 P HA 0.226 nan 4.420 nan 0.000 0.279 145 P C -1.045 176.163 177.300 -0.153 0.000 1.239 145 P CA -0.499 62.530 63.100 -0.117 0.000 0.789 145 P CB 0.258 31.872 31.700 -0.144 0.000 0.933 146 Y N 0.400 120.450 120.300 -0.417 0.000 2.335 146 Y HA 0.438 4.988 4.550 -0.000 0.000 0.323 146 Y C 1.269 176.933 175.900 -0.394 0.000 1.224 146 Y CA -1.184 56.414 58.100 -0.836 0.000 1.241 146 Y CB -0.042 37.658 38.460 -1.267 0.000 1.235 146 Y HN 0.385 nan 8.280 nan 0.000 0.492 147 F N -0.534 119.302 119.950 -0.191 0.000 2.714 147 F HA 0.784 5.310 4.527 -0.000 0.000 0.294 147 F C 0.297 175.985 175.800 -0.187 0.000 1.120 147 F CA -0.257 57.646 58.000 -0.163 0.000 1.398 147 F CB -0.104 38.811 39.000 -0.142 0.000 1.120 147 F HN 0.633 nan 8.300 nan 0.000 0.589 148 A N 0.213 122.502 122.820 -0.884 0.000 2.612 148 A HA 0.772 5.092 4.320 -0.000 0.000 0.293 148 A C -0.758 176.386 177.584 -0.733 0.000 1.075 148 A CA -0.028 51.523 52.037 -0.809 0.000 0.680 148 A CB 0.889 18.997 19.000 -1.486 0.000 1.279 148 A HN 0.656 nan 8.150 nan 0.000 0.411 149 S N -1.162 114.286 115.700 -0.419 0.000 2.587 149 S HA 0.786 5.255 4.470 -0.000 0.000 0.269 149 S C -0.559 173.989 174.600 -0.088 0.000 1.154 149 S CA -0.209 57.781 58.200 -0.350 0.000 0.824 149 S CB 0.803 63.680 63.200 -0.539 0.000 1.118 149 S HN 2.587 nan 8.310 nan 0.000 0.462 150 c N 0.701 119.271 118.600 -0.050 0.000 3.239 150 c HA 0.783 5.353 4.570 -0.000 0.000 0.317 150 c C -0.963 173.162 174.090 0.059 0.000 1.310 150 c CA -1.151 55.198 56.329 0.033 0.000 1.371 150 c CB -0.110 42.452 42.510 0.085 0.000 1.714 150 c HN 1.039 nan 8.230 nan 0.000 0.473 151 L N 1.917 123.194 121.223 0.090 0.000 2.305 151 L HA 0.645 4.985 4.340 -0.000 0.000 0.281 151 L C -0.554 176.454 176.870 0.230 0.000 1.085 151 L CA 0.161 55.071 54.840 0.117 0.000 0.813 151 L CB 0.894 42.994 42.059 0.068 0.000 1.157 151 L HN 0.749 nan 8.230 nan 0.000 0.436 152 F N 2.735 122.731 119.950 0.077 0.000 2.630 152 F HA 0.229 4.756 4.527 -0.000 0.000 0.325 152 F C -0.386 175.517 175.800 0.171 0.000 1.184 152 F CA -0.532 57.540 58.000 0.119 0.000 1.011 152 F CB 1.607 40.693 39.000 0.143 0.000 1.268 152 F HN 0.427 nan 8.300 nan 0.000 0.480 153 Q N 5.179 124.645 119.800 -0.556 0.000 2.295 153 Q HA 0.210 4.550 4.340 -0.000 0.000 0.259 153 Q C -0.763 174.987 176.000 -0.415 0.000 0.976 153 Q CA 0.015 55.572 55.803 -0.409 0.000 0.923 153 Q CB 0.714 29.247 28.738 -0.342 0.000 1.185 153 Q HN 0.847 nan 8.270 nan 0.000 0.410 154 Y N 0.839 121.085 120.300 -0.091 0.000 2.476 154 Y HA 0.308 4.857 4.550 -0.000 0.000 0.274 154 Y C -0.017 175.944 175.900 0.103 0.000 1.120 154 Y CA -0.629 57.544 58.100 0.122 0.000 1.214 154 Y CB 0.327 39.062 38.460 0.459 0.000 1.285 154 Y HN 0.398 nan 8.280 nan 0.000 0.520 155 Q N 2.665 122.133 119.800 -0.554 0.000 2.364 155 Q HA 0.046 4.386 4.340 -0.000 0.000 0.267 155 Q C -0.539 175.366 176.000 -0.159 0.000 0.999 155 Q CA 0.768 56.382 55.803 -0.316 0.000 0.886 155 Q CB 0.422 28.893 28.738 -0.445 0.000 1.243 155 Q HN 0.382 nan 8.270 nan 0.000 0.415 156 D N 1.013 121.359 120.400 -0.090 0.000 2.828 156 D HA -0.167 4.472 4.640 -0.000 0.000 0.241 156 D C -1.527 174.781 176.300 0.013 0.000 1.142 156 D CA 0.811 54.748 54.000 -0.106 0.000 0.755 156 D CB -0.754 39.913 40.800 -0.221 0.000 1.014 156 D HN 0.353 nan 8.370 nan 0.000 0.420 157 S N 1.281 117.067 115.700 0.143 0.000 2.647 157 S HA 0.504 4.974 4.470 -0.000 0.000 0.300 157 S C 1.334 176.075 174.600 0.235 0.000 1.129 157 S CA -0.704 57.586 58.200 0.150 0.000 1.029 157 S CB 1.006 64.250 63.200 0.073 0.000 1.007 157 S HN 0.263 nan 8.310 nan 0.000 0.484 158 M N 3.119 122.830 119.600 0.186 0.000 2.229 158 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 158 M C 0.405 176.691 176.300 -0.024 0.000 1.063 158 M CA 0.946 56.244 55.300 -0.003 0.000 1.114 158 M CB -0.124 32.434 32.600 -0.069 0.000 1.387 158 M HN 0.391 nan 8.290 nan 0.000 0.420 159 V N 3.601 123.515 119.914 -0.001 0.000 2.439 159 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 159 V C -1.790 174.281 176.094 -0.038 0.000 1.040 159 V CA -1.316 60.969 62.300 -0.025 0.000 1.002 159 V CB -0.281 31.529 31.823 -0.021 0.000 1.000 159 V HN 0.127 nan 8.190 nan 0.000 0.477 160 P HA 0.327 nan 4.420 nan 0.000 0.276 160 P C -0.479 176.710 177.300 -0.186 0.000 1.261 160 P CA -0.377 62.643 63.100 -0.134 0.000 0.800 160 P CB 1.035 32.669 31.700 -0.109 0.000 1.066 161 S N -0.995 114.452 115.700 -0.421 0.000 2.600 161 S HA 0.571 5.041 4.470 -0.000 0.000 0.300 161 S C -0.577 173.787 174.600 -0.393 0.000 1.087 161 S CA -0.403 57.578 58.200 -0.366 0.000 0.965 161 S CB 1.351 64.377 63.200 -0.290 0.000 1.089 161 S HN 0.378 nan 8.310 nan 0.000 0.496 162 T N 2.294 116.774 114.554 -0.123 0.000 2.786 162 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 162 T C -0.670 174.046 174.700 0.026 0.000 0.992 162 T CA -0.372 61.720 62.100 -0.013 0.000 0.954 162 T CB 0.615 69.473 68.868 -0.018 0.000 0.934 162 T HN 0.471 nan 8.240 nan 0.000 0.440 163 L N 4.497 125.772 121.223 0.087 0.000 2.265 163 L HA 0.598 4.938 4.340 -0.000 0.000 0.288 163 L C 0.130 176.957 176.870 -0.071 0.000 1.058 163 L CA -0.592 54.203 54.840 -0.076 0.000 0.809 163 L CB 0.385 42.256 42.059 -0.312 0.000 1.179 163 L HN 0.489 nan 8.230 nan 0.000 0.429 164 R N 6.179 126.619 120.500 -0.099 0.000 2.409 164 R HA 0.468 4.808 4.340 -0.000 0.000 0.313 164 R C -1.824 174.420 176.300 -0.094 0.000 0.953 164 R CA -0.676 55.381 56.100 -0.073 0.000 0.849 164 R CB 1.399 31.657 30.300 -0.070 0.000 1.171 164 R HN 0.778 nan 8.270 nan 0.000 0.458 165 L N 4.962 126.157 121.223 -0.047 0.000 2.298 165 L HA 0.493 4.833 4.340 -0.000 0.000 0.284 165 L C -0.822 176.058 176.870 0.016 0.000 1.013 165 L CA -0.296 54.523 54.840 -0.034 0.000 0.824 165 L CB 1.729 43.795 42.059 0.012 0.000 1.221 165 L HN 0.778 nan 8.230 nan 0.000 0.418 166 T N 1.224 115.786 114.554 0.013 0.000 2.823 166 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 166 T C -0.997 173.786 174.700 0.138 0.000 0.998 166 T CA -0.578 61.554 62.100 0.053 0.000 0.994 166 T CB 1.568 70.435 68.868 -0.002 0.000 0.960 166 T HN 0.480 nan 8.240 nan 0.000 0.448 167 Y N 2.698 123.003 120.300 0.008 0.000 2.396 167 Y HA 0.622 5.172 4.550 -0.000 0.000 0.332 167 Y C -1.515 174.395 175.900 0.018 0.000 1.034 167 Y CA -1.442 56.666 58.100 0.013 0.000 1.057 167 Y CB 1.890 40.353 38.460 0.005 0.000 1.220 167 Y HN 0.791 nan 8.280 nan 0.000 0.440 168 N N 8.517 126.887 118.700 -0.550 0.000 2.664 168 N HA 0.409 5.149 4.740 -0.000 0.000 0.257 168 N C -2.557 172.558 175.510 -0.658 0.000 1.108 168 N CA -2.580 50.175 53.050 -0.491 0.000 0.822 168 N CB 1.914 40.265 38.487 -0.227 0.000 1.199 168 N HN 0.317 nan 8.380 nan 0.000 0.529 169 P HA -0.101 nan 4.420 nan 0.000 0.217 169 P C 1.325 178.275 177.300 -0.584 0.000 1.148 169 P CA 1.060 63.666 63.100 -0.825 0.000 0.828 169 P CB 0.387 31.801 31.700 -0.476 0.000 0.783 170 L N -1.145 119.869 121.223 -0.349 0.000 2.362 170 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 170 L C 1.288 178.048 176.870 -0.183 0.000 1.134 170 L CA 1.032 55.740 54.840 -0.219 0.000 0.807 170 L CB -0.721 41.251 42.059 -0.146 0.000 0.927 170 L HN -0.054 nan 8.230 nan 0.000 0.447 171 D N 0.303 120.583 120.400 -0.202 0.000 3.071 171 D HA 0.026 4.666 4.640 -0.000 0.000 0.259 171 D C 0.290 176.519 176.300 -0.119 0.000 1.331 171 D CA -0.335 53.587 54.000 -0.130 0.000 0.861 171 D CB -0.440 40.298 40.800 -0.102 0.000 1.059 171 D HN -0.006 nan 8.370 nan 0.000 0.486 172 N N 1.977 120.583 118.700 -0.157 0.000 2.714 172 N HA -0.286 4.453 4.740 -0.000 0.000 0.252 172 N C -0.732 174.788 175.510 0.018 0.000 1.014 172 N CA 0.915 53.918 53.050 -0.078 0.000 0.735 172 N CB -1.442 37.057 38.487 0.020 0.000 0.924 172 N HN 0.456 nan 8.380 nan 0.000 0.540 173 H N -3.807 115.231 119.070 -0.053 0.000 2.903 173 H HA -0.232 4.324 4.556 -0.000 0.000 0.285 173 H C 0.216 175.602 175.328 0.096 0.000 1.231 173 H CA 0.940 56.997 56.048 0.015 0.000 1.135 173 H CB -1.525 28.333 29.762 0.159 0.000 1.328 173 H HN 0.384 nan 8.280 nan 0.000 0.388 174 L N 1.106 122.366 121.223 0.062 0.000 2.534 174 L HA 0.222 4.562 4.340 -0.000 0.000 0.271 174 L C 0.215 177.188 176.870 0.172 0.000 1.178 174 L CA 0.466 55.366 54.840 0.099 0.000 0.907 174 L CB 0.130 42.206 42.059 0.028 0.000 1.164 174 L HN 0.336 nan 8.230 nan 0.000 0.482 175 L N 6.111 127.479 121.223 0.242 0.000 2.313 175 L HA 0.515 4.855 4.340 -0.000 0.000 0.283 175 L C -0.593 176.349 176.870 0.120 0.000 1.013 175 L CA -0.519 54.467 54.840 0.243 0.000 0.816 175 L CB 0.967 43.189 42.059 0.273 0.000 1.236 175 L HN 0.704 nan 8.230 nan 0.000 0.419 176 K N 5.128 125.538 120.400 0.016 0.000 2.270 176 K HA 0.509 4.829 4.320 -0.000 0.000 0.255 176 K C -1.776 174.668 176.600 -0.259 0.000 0.936 176 K CA -0.724 55.495 56.287 -0.113 0.000 0.809 176 K CB 1.496 33.953 32.500 -0.072 0.000 1.131 176 K HN 0.472 nan 8.250 nan 0.000 0.427 177 L N 4.906 125.808 121.223 -0.536 0.000 2.343 177 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 177 L C -1.323 175.285 176.870 -0.437 0.000 0.996 177 L CA -0.293 54.182 54.840 -0.607 0.000 0.831 177 L CB 1.466 42.786 42.059 -1.231 0.000 1.232 177 L HN 0.854 nan 8.230 nan 0.000 0.413 178 Q N 4.787 124.425 119.800 -0.270 0.000 2.309 178 Q HA 0.621 4.961 4.340 -0.000 0.000 0.264 178 Q C -0.854 175.028 176.000 -0.195 0.000 1.008 178 Q CA -0.745 54.943 55.803 -0.192 0.000 0.853 178 Q CB 2.950 31.614 28.738 -0.123 0.000 1.314 178 Q HN 0.480 nan 8.270 nan 0.000 0.448 179 M N 2.025 121.513 119.600 -0.186 0.000 2.181 179 M HA 0.219 4.699 4.480 -0.000 0.000 0.323 179 M C -0.937 175.343 176.300 -0.034 0.000 1.004 179 M CA -0.416 54.744 55.300 -0.233 0.000 0.941 179 M CB 1.261 33.478 32.600 -0.640 0.000 1.579 179 M HN 0.640 nan 8.290 nan 0.000 0.427 180 D N 2.738 123.142 120.400 0.007 0.000 2.701 180 D HA -0.210 4.430 4.640 -0.000 0.000 0.235 180 D C 0.018 176.333 176.300 0.025 0.000 1.155 180 D CA 0.881 54.912 54.000 0.051 0.000 0.649 180 D CB -0.979 39.906 40.800 0.142 0.000 1.050 180 D HN 0.840 nan 8.370 nan 0.000 0.425 181 N N -1.474 117.219 118.700 -0.011 0.000 2.800 181 N HA -0.243 4.496 4.740 -0.000 0.000 0.250 181 N C -0.295 175.207 175.510 -0.014 0.000 1.078 181 N CA 1.105 54.143 53.050 -0.020 0.000 0.804 181 N CB -0.718 37.761 38.487 -0.014 0.000 1.135 181 N HN 0.577 nan 8.380 nan 0.000 0.565 182 R N 0.122 120.619 120.500 -0.006 0.000 2.562 182 R HA 0.532 4.872 4.340 -0.000 0.000 0.298 182 R C -0.115 176.169 176.300 -0.026 0.000 0.961 182 R CA -0.823 55.279 56.100 0.003 0.000 0.881 182 R CB 1.947 32.274 30.300 0.045 0.000 1.159 182 R HN -0.162 nan 8.270 nan 0.000 0.450 183 V N 2.547 122.444 119.914 -0.028 0.000 2.529 183 V HA -0.090 4.030 4.120 -0.000 0.000 0.292 183 V C 1.184 177.254 176.094 -0.040 0.000 1.028 183 V CA 0.085 62.351 62.300 -0.057 0.000 1.074 183 V CB 1.084 32.885 31.823 -0.036 0.000 0.958 183 V HN 1.004 nan 8.190 nan 0.000 0.481 184 c N 6.002 124.540 118.600 -0.104 0.000 2.568 184 c HA 0.424 4.994 4.570 -0.000 0.000 0.284 184 c C 0.479 174.625 174.090 0.093 0.000 1.338 184 c CA 0.405 56.713 56.329 -0.035 0.000 1.724 184 c CB -0.559 41.883 42.510 -0.115 0.000 2.131 184 c HN 0.856 nan 8.230 nan 0.000 0.513 185 F N -0.120 119.808 119.950 -0.037 0.000 2.713 185 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 185 F C -1.289 174.526 175.800 0.025 0.000 1.141 185 F CA -0.944 57.050 58.000 -0.010 0.000 0.939 185 F CB 0.610 39.589 39.000 -0.035 0.000 1.325 185 F HN 0.126 nan 8.300 nan 0.000 0.453 186 Q N 0.767 120.750 119.800 0.305 0.000 2.397 186 Q HA 0.702 5.042 4.340 -0.000 0.000 0.275 186 Q C -1.392 174.819 176.000 0.352 0.000 1.090 186 Q CA -1.142 54.804 55.803 0.239 0.000 0.809 186 Q CB 2.821 31.626 28.738 0.112 0.000 1.362 186 Q HN 0.926 nan 8.270 nan 0.000 0.431 187 T N -0.270 114.476 114.554 0.321 0.000 2.840 187 T HA 0.406 4.756 4.350 -0.000 0.000 0.317 187 T C -0.953 173.861 174.700 0.190 0.000 1.401 187 T CA -0.427 61.839 62.100 0.276 0.000 1.028 187 T CB 1.420 70.527 68.868 0.399 0.000 1.317 187 T HN 0.628 nan 8.240 nan 0.000 0.495 188 R N 0.982 121.556 120.500 0.123 0.000 2.565 188 R HA 0.290 4.630 4.340 -0.000 0.000 0.347 188 R C 1.552 177.875 176.300 0.040 0.000 1.010 188 R CA -0.213 55.956 56.100 0.116 0.000 1.126 188 R CB 0.396 30.760 30.300 0.107 0.000 1.331 188 R HN 0.474 nan 8.270 nan 0.000 0.552 189 K N 0.448 120.815 120.400 -0.056 0.000 2.228 189 K HA 0.071 4.391 4.320 -0.000 0.000 0.202 189 K C 0.427 176.894 176.600 -0.220 0.000 1.051 189 K CA 0.685 56.862 56.287 -0.183 0.000 0.960 189 K CB 0.516 32.796 32.500 -0.367 0.000 0.743 189 K HN -0.083 nan 8.250 nan 0.000 0.458 190 V N 2.604 122.398 119.914 -0.200 0.000 2.353 190 V HA 0.106 4.226 4.120 -0.000 0.000 0.264 190 V C 0.598 176.565 176.094 -0.213 0.000 1.049 190 V CA 0.095 62.270 62.300 -0.208 0.000 0.896 190 V CB 0.959 32.644 31.823 -0.231 0.000 1.025 190 V HN 0.173 nan 8.190 nan 0.000 0.475 191 K N 3.115 123.380 120.400 -0.225 0.000 2.464 191 K HA 0.172 4.492 4.320 -0.000 0.000 0.206 191 K C 1.557 178.031 176.600 -0.209 0.000 1.186 191 K CA 0.286 56.363 56.287 -0.350 0.000 0.990 191 K CB 0.327 32.516 32.500 -0.518 0.000 1.003 191 K HN 0.700 nan 8.250 nan 0.000 0.562 192 F N 0.365 120.229 119.950 -0.143 0.000 2.269 192 F HA -0.053 4.474 4.527 -0.000 0.000 0.301 192 F C 1.617 177.420 175.800 0.004 0.000 1.082 192 F CA 0.802 58.767 58.000 -0.057 0.000 1.360 192 F CB -0.488 38.485 39.000 -0.044 0.000 1.041 192 F HN -0.188 nan 8.300 nan 0.000 0.512 193 M N 1.460 120.625 119.600 -0.726 0.000 2.476 193 M HA 0.147 4.627 4.480 -0.000 0.000 0.262 193 M C 2.351 178.805 176.300 0.258 0.000 1.079 193 M CA 1.260 56.306 55.300 -0.423 0.000 1.104 193 M CB -1.066 30.859 32.600 -1.124 0.000 1.409 193 M HN 0.327 nan 8.290 nan 0.000 0.467 194 G N -0.627 108.398 108.800 0.376 0.000 2.443 194 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 194 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 194 G C 1.370 176.436 174.900 0.278 0.000 1.131 194 G CA 1.056 46.415 45.100 0.431 0.000 0.775 194 G HN 0.570 nan 8.290 nan 0.000 0.547 195 S N -1.179 114.668 115.700 0.246 0.000 2.900 195 S HA 0.448 4.918 4.470 -0.000 0.000 0.253 195 S C 0.214 174.926 174.600 0.187 0.000 1.029 195 S CA 0.416 58.727 58.200 0.186 0.000 1.096 195 S CB 0.282 63.577 63.200 0.159 0.000 1.067 195 S HN 0.725 nan 8.310 nan 0.000 0.610 196 S N 0.368 116.222 115.700 0.257 0.000 2.537 196 S HA 0.770 5.240 4.470 -0.000 0.000 0.270 196 S C -3.553 171.254 174.600 0.344 0.000 1.142 196 S CA -1.307 57.053 58.200 0.266 0.000 0.870 196 S CB 1.172 64.548 63.200 0.294 0.000 1.112 196 S HN 0.018 nan 8.310 nan 0.000 0.466 197 P HA 0.525 nan 4.420 nan 0.000 0.272 197 P C -0.874 176.617 177.300 0.318 0.000 1.223 197 P CA -0.246 62.935 63.100 0.135 0.000 0.784 197 P CB 0.019 31.750 31.700 0.053 0.000 0.923 198 F N -1.475 118.621 119.950 0.244 0.000 2.662 198 F HA 0.667 5.194 4.527 -0.000 0.000 0.312 198 F C -0.574 175.411 175.800 0.308 0.000 1.113 198 F CA -1.465 56.720 58.000 0.307 0.000 0.951 198 F CB 1.403 40.668 39.000 0.441 0.000 1.344 198 F HN -0.014 nan 8.300 nan 0.000 0.462 199 R N 1.421 122.226 120.500 0.509 0.000 2.540 199 R HA 0.770 5.110 4.340 -0.000 0.000 0.287 199 R C -1.319 175.389 176.300 0.679 0.000 0.980 199 R CA -0.874 55.492 56.100 0.444 0.000 0.966 199 R CB 2.086 32.561 30.300 0.292 0.000 1.106 199 R HN 0.696 nan 8.270 nan 0.000 0.480 200 I N 1.126 122.057 120.570 0.601 0.000 2.436 200 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 200 I C 0.336 176.749 176.117 0.493 0.000 1.010 200 I CA -0.349 61.297 61.300 0.577 0.000 1.098 200 I CB 2.233 40.490 38.000 0.428 0.000 1.266 200 I HN 0.767 nan 8.210 nan 0.000 0.434 201 G N 2.708 111.632 108.800 0.207 0.000 2.548 201 G HA2 0.606 4.566 3.960 -0.000 0.000 0.301 201 G HA3 0.606 4.566 3.960 -0.000 0.000 0.301 201 G C -1.658 172.970 174.900 -0.454 0.000 1.349 201 G CA -0.379 44.516 45.100 -0.341 0.000 0.792 201 G HN 0.463 nan 8.290 nan 0.000 0.481 202 T N -1.263 112.865 114.554 -0.711 0.000 2.900 202 T HA 0.780 5.130 4.350 -0.000 0.000 0.303 202 T C -0.632 173.735 174.700 -0.554 0.000 1.142 202 T CA 0.431 62.050 62.100 -0.801 0.000 1.007 202 T CB 1.470 69.578 68.868 -1.266 0.000 1.156 202 T HN 1.896 nan 8.240 nan 0.000 0.490 203 S N 1.429 116.878 115.700 -0.418 0.000 2.596 203 S HA 0.952 5.422 4.470 -0.000 0.000 0.270 203 S C -1.085 173.341 174.600 -0.290 0.000 1.155 203 S CA -0.446 57.630 58.200 -0.208 0.000 0.827 203 S CB 1.462 64.704 63.200 0.071 0.000 1.130 203 S HN 1.486 nan 8.310 nan 0.000 0.467 204 A N 0.771 123.477 122.820 -0.190 0.000 2.609 204 A HA 0.891 5.210 4.320 -0.000 0.000 0.291 204 A C -1.554 175.989 177.584 -0.067 0.000 1.096 204 A CA -0.757 51.120 52.037 -0.267 0.000 0.684 204 A CB 1.311 20.044 19.000 -0.445 0.000 1.282 204 A HN 1.436 nan 8.150 nan 0.000 0.412 205 I N 1.137 121.687 120.570 -0.032 0.000 2.722 205 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 205 I C -1.184 175.056 176.117 0.204 0.000 1.161 205 I CA -0.661 60.682 61.300 0.072 0.000 1.032 205 I CB 2.135 40.138 38.000 0.005 0.000 1.244 205 I HN 1.032 nan 8.210 nan 0.000 0.421 206 N N 3.995 122.824 118.700 0.216 0.000 3.061 206 N HA 0.594 5.333 4.740 -0.000 0.000 0.346 206 N C -1.412 174.147 175.510 0.082 0.000 1.392 206 N CA -0.386 52.803 53.050 0.231 0.000 0.762 206 N CB 0.686 39.295 38.487 0.203 0.000 1.367 206 N HN 0.592 nan 8.380 nan 0.000 0.607 207 D N -2.872 117.530 120.400 0.003 0.000 2.904 207 D HA 0.512 5.152 4.640 -0.000 0.000 0.290 207 D C 0.390 176.627 176.300 -0.105 0.000 1.180 207 D CA -0.335 53.635 54.000 -0.050 0.000 1.065 207 D CB 0.183 40.951 40.800 -0.053 0.000 1.386 207 D HN 0.550 nan 8.370 nan 0.000 0.599 208 A N -0.544 122.208 122.820 -0.115 0.000 2.172 208 A HA 0.010 4.330 4.320 -0.000 0.000 0.216 208 A C 1.739 179.212 177.584 -0.185 0.000 1.154 208 A CA 1.289 53.257 52.037 -0.116 0.000 0.701 208 A CB -0.905 18.045 19.000 -0.082 0.000 0.789 208 A HN 0.389 nan 8.150 nan 0.000 0.465 209 S N -0.861 114.635 115.700 -0.341 0.000 2.561 209 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 209 S C 0.872 175.213 174.600 -0.432 0.000 0.977 209 S CA 0.733 58.601 58.200 -0.553 0.000 0.926 209 S CB -0.133 62.240 63.200 -1.378 0.000 0.769 209 S HN 0.631 nan 8.310 nan 0.000 0.533 210 K N 1.197 121.433 120.400 -0.273 0.000 3.251 210 K HA -0.173 4.147 4.320 -0.000 0.000 0.282 210 K C -0.291 176.240 176.600 -0.114 0.000 1.201 210 K CA 0.240 56.447 56.287 -0.133 0.000 0.827 210 K CB -1.344 31.106 32.500 -0.083 0.000 1.286 210 K HN 0.577 nan 8.250 nan 0.000 0.503 211 E N 0.913 121.018 120.200 -0.159 0.000 2.608 211 E HA -0.040 4.310 4.350 -0.000 0.000 0.259 211 E C -0.602 175.869 176.600 -0.215 0.000 0.951 211 E CA 0.443 56.748 56.400 -0.158 0.000 0.945 211 E CB 0.586 30.166 29.700 -0.199 0.000 0.916 211 E HN 0.217 nan 8.360 nan 0.000 0.477 212 S N 5.047 120.638 115.700 -0.182 0.000 2.488 212 S HA 0.291 4.761 4.470 -0.000 0.000 0.310 212 S C -1.098 173.466 174.600 -0.060 0.000 1.093 212 S CA -0.733 57.449 58.200 -0.030 0.000 1.129 212 S CB -0.090 63.189 63.200 0.132 0.000 0.989 212 S HN 0.376 nan 8.310 nan 0.000 0.479 213 F N 3.506 123.551 119.950 0.159 0.000 2.420 213 F HA 0.421 4.948 4.527 -0.000 0.000 0.352 213 F C 0.974 176.860 175.800 0.143 0.000 1.108 213 F CA -0.402 57.687 58.000 0.148 0.000 1.162 213 F CB 0.893 39.929 39.000 0.060 0.000 1.118 213 F HN 0.475 nan 8.300 nan 0.000 0.510 214 E N 3.881 124.297 120.200 0.359 0.000 2.293 214 E HA 0.514 4.864 4.350 -0.000 0.000 0.270 214 E C -1.192 175.597 176.600 0.316 0.000 0.879 214 E CA -0.883 55.686 56.400 0.280 0.000 0.756 214 E CB 2.803 32.630 29.700 0.212 0.000 1.208 214 E HN 0.250 nan 8.360 nan 0.000 0.428 215 I N 3.341 124.090 120.570 0.299 0.000 2.362 215 I HA 0.137 4.307 4.170 -0.000 0.000 0.289 215 I C 0.378 176.651 176.117 0.259 0.000 0.994 215 I CA -0.367 61.138 61.300 0.342 0.000 1.158 215 I CB 1.324 39.541 38.000 0.362 0.000 1.315 215 I HN 0.577 nan 8.210 nan 0.000 0.451 216 L N 5.271 126.613 121.223 0.197 0.000 2.470 216 L HA 0.278 4.618 4.340 -0.000 0.000 0.219 216 L C 0.673 177.562 176.870 0.031 0.000 1.071 216 L CA 0.878 55.764 54.840 0.077 0.000 0.850 216 L CB -0.034 42.048 42.059 0.037 0.000 1.040 216 L HN 0.553 nan 8.230 nan 0.000 0.475 217 K N -0.301 120.138 120.400 0.064 0.000 2.568 217 K HA 0.515 4.835 4.320 -0.000 0.000 0.273 217 K C -1.822 174.747 176.600 -0.051 0.000 0.951 217 K CA -0.541 55.721 56.287 -0.043 0.000 0.854 217 K CB 1.740 34.183 32.500 -0.095 0.000 1.424 217 K HN -0.209 nan 8.250 nan 0.000 0.427 218 M N 3.611 123.078 119.600 -0.222 0.000 2.284 218 M HA 0.410 4.889 4.480 -0.000 0.000 0.281 218 M C -2.175 173.878 176.300 -0.411 0.000 1.083 218 M CA -0.317 54.728 55.300 -0.424 0.000 0.965 218 M CB 1.877 34.023 32.600 -0.757 0.000 1.717 218 M HN 0.684 nan 8.290 nan 0.000 0.479 219 K N 4.089 124.236 120.400 -0.420 0.000 2.422 219 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 219 K C -1.492 174.924 176.600 -0.307 0.000 0.933 219 K CA -0.797 55.225 56.287 -0.442 0.000 0.798 219 K CB 3.528 35.671 32.500 -0.595 0.000 1.238 219 K HN 0.765 nan 8.250 nan 0.000 0.428 220 L N 2.809 123.878 121.223 -0.257 0.000 2.346 220 L HA 0.554 4.893 4.340 -0.000 0.000 0.274 220 L C -1.677 175.090 176.870 -0.172 0.000 1.007 220 L CA -0.589 54.162 54.840 -0.148 0.000 0.818 220 L CB 0.942 42.897 42.059 -0.173 0.000 1.284 220 L HN 0.583 nan 8.230 nan 0.000 0.424 221 Y N 2.002 122.327 120.300 0.041 0.000 2.446 221 Y HA 0.313 4.863 4.550 -0.000 0.000 0.345 221 Y C -0.050 175.900 175.900 0.084 0.000 0.984 221 Y CA -0.931 57.229 58.100 0.099 0.000 1.058 221 Y CB 1.600 40.120 38.460 0.100 0.000 1.220 221 Y HN 0.508 nan 8.280 nan 0.000 0.455 222 D N 2.484 123.037 120.400 0.256 0.000 2.856 222 D HA 0.305 4.945 4.640 -0.000 0.000 0.242 222 D C 0.353 176.758 176.300 0.174 0.000 1.226 222 D CA 0.378 54.514 54.000 0.226 0.000 0.855 222 D CB 0.029 40.937 40.800 0.179 0.000 1.065 222 D HN 0.808 nan 8.370 nan 0.000 0.462 223 G N -1.508 107.396 108.800 0.173 0.000 2.441 223 G HA2 0.284 4.244 3.960 -0.000 0.000 0.294 223 G HA3 0.284 4.244 3.960 -0.000 0.000 0.294 223 G C -1.347 173.590 174.900 0.060 0.000 1.393 223 G CA -0.702 44.457 45.100 0.098 0.000 0.796 223 G HN -0.028 nan 8.290 nan 0.000 0.494 224 V N 1.370 121.290 119.914 0.010 0.000 2.432 224 V HA 0.429 4.549 4.120 -0.000 0.000 0.271 224 V C 0.874 176.931 176.094 -0.062 0.000 1.046 224 V CA -0.386 61.897 62.300 -0.028 0.000 0.945 224 V CB 0.517 32.319 31.823 -0.034 0.000 0.992 224 V HN 0.717 nan 8.190 nan 0.000 0.471 225 I N 2.249 122.745 120.570 -0.123 0.000 2.499 225 I HA 0.597 4.767 4.170 -0.000 0.000 0.296 225 I C 0.778 176.824 176.117 -0.119 0.000 0.992 225 I CA -0.643 60.555 61.300 -0.171 0.000 1.297 225 I CB 1.075 38.848 38.000 -0.378 0.000 1.410 225 I HN 0.812 nan 8.210 nan 0.000 0.507 226 E N 0.000 120.145 120.200 -0.092 0.000 2.725 226 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 226 E CA 0.000 56.362 56.400 -0.064 0.000 0.976 226 E CB 0.000 29.674 29.700 -0.044 0.000 0.812 226 E HN 0.000 nan 8.360 nan 0.000 0.440