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 3eof_1_B DATA FIRST_RESID 3 DATA SEQUENCE DTVKNRRTIR KYQQKDITPD LLNDLLETSF RASTXGGXQL YSVVVTRDAE DATA SEQUENCE KKEILSPAHF NQPXVKEAPV VLTFCADFRR FCKYCQERNA VPGYGNLXSF DATA SEQUENCE LNAAXDTLLV AQTFCTLAEE AGLGICYLGT TTYNPQXIID ALHLPELVFP DATA SEQUENCE ITTVTVGYPA ESPKQVDRLP IEGIIHEESY HDYTAEDINR LYAYKESLPE DATA SEQUENCE NKLFIEENQK ETLPQVFTDV RYTKKDNEFX SENLLKVLRR QGFXD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.291 176.300 -0.015 0.000 2.045 3 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 3 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 4 T N 0.245 114.788 114.554 -0.018 0.000 2.737 4 T HA -0.077 4.270 4.350 -0.005 0.000 0.265 4 T C 1.971 176.660 174.700 -0.018 0.000 1.038 4 T CA 1.555 63.643 62.100 -0.020 0.000 1.144 4 T CB -0.149 68.703 68.868 -0.028 0.000 0.866 4 T HN -0.021 nan 8.240 nan 0.000 0.434 5 V N 1.403 121.306 119.914 -0.019 0.000 2.307 5 V HA -0.136 3.981 4.120 -0.005 0.000 0.245 5 V C 2.435 178.521 176.094 -0.012 0.000 1.045 5 V CA 1.474 63.765 62.300 -0.015 0.000 1.024 5 V CB -0.515 31.298 31.823 -0.017 0.000 0.651 5 V HN 0.427 nan 8.190 nan 0.000 0.449 6 K N 0.528 120.920 120.400 -0.014 0.000 2.103 6 K HA -0.152 4.165 4.320 -0.005 0.000 0.207 6 K C 1.452 178.046 176.600 -0.011 0.000 1.048 6 K CA 1.603 57.881 56.287 -0.015 0.000 0.930 6 K CB -0.195 32.295 32.500 -0.017 0.000 0.716 6 K HN 0.428 nan 8.250 nan 0.000 0.444 7 N N 1.090 119.785 118.700 -0.009 0.000 2.235 7 N HA -0.009 4.728 4.740 -0.005 0.000 0.209 7 N C -0.231 175.277 175.510 -0.003 0.000 1.122 7 N CA 0.068 53.114 53.050 -0.006 0.000 0.845 7 N CB 0.282 38.765 38.487 -0.006 0.000 1.004 7 N HN 0.284 nan 8.380 nan 0.000 0.499 8 R N 1.497 121.996 120.500 -0.002 0.000 2.641 8 R HA 0.335 4.672 4.340 -0.005 0.000 0.269 8 R C 0.176 176.482 176.300 0.010 0.000 1.074 8 R CA -0.350 55.752 56.100 0.003 0.000 1.133 8 R CB 0.728 31.031 30.300 0.005 0.000 1.029 8 R HN 0.015 nan 8.270 nan 0.000 0.488 9 R N 0.419 120.928 120.500 0.014 0.000 2.680 9 R HA 0.283 4.620 4.340 -0.005 0.000 0.269 9 R C -1.382 174.936 176.300 0.030 0.000 1.026 9 R CA -0.957 55.154 56.100 0.019 0.000 0.889 9 R CB 1.266 31.571 30.300 0.009 0.000 1.241 9 R HN 0.586 nan 8.270 nan 0.000 0.463 10 T N 2.825 117.403 114.554 0.041 0.000 2.888 10 T HA 0.251 4.597 4.350 -0.005 0.000 0.301 10 T C 0.258 174.973 174.700 0.025 0.000 1.001 10 T CA 0.025 62.160 62.100 0.058 0.000 1.147 10 T CB 0.171 69.086 68.868 0.080 0.000 0.931 10 T HN 0.252 nan 8.240 nan 0.000 0.541 11 I N 3.817 124.406 120.570 0.031 0.000 2.433 11 I HA 0.390 4.557 4.170 -0.005 0.000 0.292 11 I C 0.992 177.029 176.117 -0.134 0.000 1.001 11 I CA -0.433 60.838 61.300 -0.048 0.000 1.119 11 I CB 1.871 39.864 38.000 -0.012 0.000 1.289 11 I HN 0.707 nan 8.210 nan 0.000 0.438 12 R N 3.073 123.389 120.500 -0.307 0.000 2.446 12 R HA 0.219 4.556 4.340 -0.005 0.000 0.254 12 R C -0.186 175.687 176.300 -0.711 0.000 0.918 12 R CA -0.174 55.703 56.100 -0.372 0.000 1.069 12 R CB 0.911 31.131 30.300 -0.134 0.000 1.194 12 R HN 0.362 nan 8.270 nan 0.000 0.534 13 K N 0.981 120.927 120.400 -0.758 0.000 2.323 13 K HA 0.343 4.659 4.320 -0.005 0.000 0.259 13 K C -1.276 174.943 176.600 -0.636 0.000 0.947 13 K CA -0.498 55.456 56.287 -0.555 0.000 0.819 13 K CB 1.837 34.199 32.500 -0.230 0.000 1.109 13 K HN -0.141 nan 8.250 nan 0.000 0.429 14 Y N 0.205 120.526 120.300 0.036 0.000 2.536 14 Y HA 0.304 4.849 4.550 -0.008 0.000 0.347 14 Y C 0.841 176.778 175.900 0.063 0.000 1.000 14 Y CA -0.983 57.149 58.100 0.053 0.000 1.051 14 Y CB 1.486 39.976 38.460 0.050 0.000 1.259 14 Y HN 0.379 nan 8.280 nan 0.000 0.468 15 Q N 0.769 120.726 119.800 0.263 0.000 2.500 15 Q HA 0.105 4.442 4.340 -0.005 0.000 0.215 15 Q C 0.663 176.756 176.000 0.156 0.000 1.062 15 Q CA -0.586 55.319 55.803 0.169 0.000 0.996 15 Q CB 0.646 29.476 28.738 0.154 0.000 1.239 15 Q HN 0.639 nan 8.270 nan 0.000 0.578 16 Q N 0.520 120.375 119.800 0.092 0.000 2.369 16 Q HA -0.045 4.292 4.340 -0.005 0.000 0.206 16 Q C -0.050 175.986 176.000 0.061 0.000 0.963 16 Q CA 0.596 56.441 55.803 0.069 0.000 0.894 16 Q CB -0.048 28.713 28.738 0.039 0.000 0.965 16 Q HN 0.390 nan 8.270 nan 0.000 0.475 17 K N 2.435 122.863 120.400 0.046 0.000 2.491 17 K HA -0.089 4.228 4.320 -0.005 0.000 0.279 17 K C -0.197 176.476 176.600 0.122 0.000 1.026 17 K CA 0.047 56.329 56.287 -0.008 0.000 1.070 17 K CB 0.388 32.739 32.500 -0.247 0.000 0.887 17 K HN -0.120 nan 8.250 nan 0.000 0.481 18 D N 3.410 123.862 120.400 0.087 0.000 2.354 18 D HA 0.200 4.837 4.640 -0.005 0.000 0.247 18 D C -0.322 176.109 176.300 0.218 0.000 1.138 18 D CA -0.370 53.701 54.000 0.119 0.000 0.958 18 D CB 0.713 41.549 40.800 0.060 0.000 1.144 18 D HN 0.397 nan 8.370 nan 0.000 0.458 19 I N 1.902 122.571 120.570 0.165 0.000 2.304 19 I HA 0.129 4.295 4.170 -0.005 0.000 0.291 19 I C 0.725 176.900 176.117 0.096 0.000 1.018 19 I CA -0.688 60.709 61.300 0.162 0.000 1.260 19 I CB 1.088 39.118 38.000 0.050 0.000 1.390 19 I HN 0.340 nan 8.210 nan 0.000 0.475 20 T N 3.500 118.114 114.554 0.100 0.000 2.937 20 T HA 0.080 4.427 4.350 -0.005 0.000 0.316 20 T C -1.766 172.959 174.700 0.043 0.000 1.079 20 T CA -1.103 61.033 62.100 0.059 0.000 1.131 20 T CB 0.663 69.562 68.868 0.052 0.000 1.000 20 T HN 0.343 nan 8.240 nan 0.000 0.549 21 P HA -0.082 nan 4.420 nan 0.000 0.216 21 P C 1.093 178.406 177.300 0.021 0.000 1.150 21 P CA 0.968 64.080 63.100 0.021 0.000 0.843 21 P CB 0.034 31.743 31.700 0.015 0.000 0.787 22 D N -0.959 119.455 120.400 0.022 0.000 2.092 22 D HA -0.146 4.491 4.640 -0.005 0.000 0.193 22 D C 1.866 178.178 176.300 0.020 0.000 0.994 22 D CA 0.959 54.970 54.000 0.019 0.000 0.828 22 D CB -0.975 39.836 40.800 0.018 0.000 0.963 22 D HN 0.020 nan 8.370 nan 0.000 0.450 23 L N 0.398 121.639 121.223 0.029 0.000 1.994 23 L HA -0.118 4.219 4.340 -0.005 0.000 0.208 23 L C 2.178 179.067 176.870 0.031 0.000 1.071 23 L CA 1.381 56.238 54.840 0.028 0.000 0.745 23 L CB -0.839 41.249 42.059 0.048 0.000 0.892 23 L HN 0.031 nan 8.230 nan 0.000 0.431 24 L N 0.057 121.308 121.223 0.046 0.000 2.042 24 L HA -0.232 4.104 4.340 -0.005 0.000 0.210 24 L C 2.230 179.131 176.870 0.052 0.000 1.076 24 L CA 1.810 56.696 54.840 0.075 0.000 0.749 24 L CB -0.984 41.102 42.059 0.046 0.000 0.893 24 L HN 0.399 nan 8.230 nan 0.000 0.432 25 N N -0.483 118.227 118.700 0.017 0.000 2.244 25 N HA -0.175 4.562 4.740 -0.005 0.000 0.183 25 N C 1.537 177.025 175.510 -0.036 0.000 1.016 25 N CA 1.266 54.310 53.050 -0.009 0.000 0.866 25 N CB -0.370 38.121 38.487 0.006 0.000 0.980 25 N HN 0.443 nan 8.380 nan 0.000 0.430 26 D N 0.884 121.273 120.400 -0.018 0.000 2.084 26 D HA -0.044 4.593 4.640 -0.005 0.000 0.194 26 D C 2.111 178.381 176.300 -0.051 0.000 0.990 26 D CA 0.709 54.691 54.000 -0.031 0.000 0.826 26 D CB -0.139 40.652 40.800 -0.016 0.000 0.971 26 D HN 0.122 nan 8.370 nan 0.000 0.453 27 L N -0.106 121.105 121.223 -0.020 0.000 1.989 27 L HA -0.186 4.151 4.340 -0.005 0.000 0.211 27 L C 2.765 179.650 176.870 0.025 0.000 1.071 27 L CA 0.842 55.678 54.840 -0.006 0.000 0.749 27 L CB -0.506 41.566 42.059 0.021 0.000 0.890 27 L HN 0.138 nan 8.230 nan 0.000 0.431 28 L N -0.477 120.735 121.223 -0.018 0.000 1.994 28 L HA -0.251 4.086 4.340 -0.005 0.000 0.208 28 L C 2.691 178.938 176.870 -1.038 0.000 1.071 28 L CA 1.575 56.161 54.840 -0.423 0.000 0.745 28 L CB -0.576 41.266 42.059 -0.362 0.000 0.892 28 L HN 0.334 nan 8.230 nan 0.000 0.431 29 E N -0.318 119.514 120.200 -0.613 0.000 2.097 29 E HA -0.255 4.092 4.350 -0.005 0.000 0.196 29 E C 1.935 178.392 176.600 -0.238 0.000 1.000 29 E CA 2.161 58.323 56.400 -0.398 0.000 0.804 29 E CB 0.046 29.686 29.700 -0.100 0.000 0.740 29 E HN 0.449 nan 8.360 nan 0.000 0.454 30 T N 0.077 114.529 114.554 -0.169 0.000 2.777 30 T HA -0.173 4.174 4.350 -0.005 0.000 0.266 30 T C 2.082 176.753 174.700 -0.049 0.000 1.040 30 T CA 1.488 63.546 62.100 -0.070 0.000 1.141 30 T CB -0.424 68.408 68.868 -0.060 0.000 0.868 30 T HN 0.350 nan 8.240 nan 0.000 0.444 31 S N 1.764 117.404 115.700 -0.101 0.000 2.419 31 S HA -0.119 4.348 4.470 -0.005 0.000 0.235 31 S C 1.616 176.297 174.600 0.136 0.000 1.019 31 S CA 0.894 59.097 58.200 0.004 0.000 0.982 31 S CB -0.908 62.345 63.200 0.088 0.000 0.789 31 S HN 0.366 nan 8.310 nan 0.000 0.490 32 F N 1.926 121.933 119.950 0.094 0.000 2.641 32 F HA 0.277 4.804 4.527 0.000 0.000 0.298 32 F C 2.353 178.227 175.800 0.123 0.000 1.146 32 F CA -0.276 57.814 58.000 0.151 0.000 1.464 32 F CB -0.728 38.413 39.000 0.234 0.000 1.101 32 F HN 0.157 nan 8.300 nan 0.000 0.585 33 R N 0.602 121.231 120.500 0.214 0.000 2.307 33 R HA 0.172 4.509 4.340 -0.005 0.000 0.199 33 R C 0.945 177.303 176.300 0.097 0.000 1.000 33 R CA 0.393 56.572 56.100 0.131 0.000 1.023 33 R CB -0.870 29.475 30.300 0.075 0.000 0.908 33 R HN 0.177 nan 8.270 nan 0.000 0.473 34 A N 1.223 124.099 122.820 0.092 0.000 2.507 34 A HA 0.134 4.451 4.320 -0.005 0.000 0.235 34 A C 0.328 177.946 177.584 0.056 0.000 1.070 34 A CA -0.086 51.979 52.037 0.047 0.000 0.768 34 A CB 0.243 19.249 19.000 0.010 0.000 1.011 34 A HN 0.264 nan 8.150 nan 0.000 0.502 35 S N -0.021 115.697 115.700 0.030 0.000 2.558 35 S HA 0.381 4.848 4.470 -0.005 0.000 0.287 35 S C 0.498 175.119 174.600 0.035 0.000 1.321 35 S CA 0.625 58.841 58.200 0.027 0.000 1.048 35 S CB 0.474 63.679 63.200 0.008 0.000 0.844 35 S HN 1.156 nan 8.310 nan 0.000 0.512 42 L N 2.375 123.319 121.223 -0.465 0.000 2.873 42 L HA 0.276 4.613 4.340 -0.005 0.000 0.236 42 L C -0.562 176.194 176.870 -0.190 0.000 1.375 42 L CA -0.069 54.489 54.840 -0.471 0.000 1.239 42 L CB -0.972 40.698 42.059 -0.649 0.000 1.603 42 L HN 0.406 nan 8.230 nan 0.000 0.430 43 Y N -3.489 116.709 120.300 -0.170 0.000 2.609 43 Y HA 0.764 5.311 4.550 -0.005 0.000 0.336 43 Y C -0.565 175.271 175.900 -0.106 0.000 1.129 43 Y CA -1.270 56.777 58.100 -0.089 0.000 1.040 43 Y CB 1.179 39.605 38.460 -0.056 0.000 1.310 43 Y HN -0.144 nan 8.280 nan 0.000 0.460 44 S N 0.591 116.381 115.700 0.152 0.000 2.569 44 S HA 0.780 5.247 4.470 -0.005 0.000 0.280 44 S C -1.602 173.051 174.600 0.087 0.000 1.111 44 S CA -0.860 57.375 58.200 0.059 0.000 0.887 44 S CB 2.179 65.392 63.200 0.021 0.000 1.095 44 S HN 0.594 nan 8.310 nan 0.000 0.476 45 V N 2.341 122.261 119.914 0.010 0.000 2.444 45 V HA 0.469 4.586 4.120 -0.005 0.000 0.294 45 V C -0.596 175.418 176.094 -0.133 0.000 1.022 45 V CA -0.705 61.504 62.300 -0.152 0.000 0.850 45 V CB 1.605 33.304 31.823 -0.206 0.000 0.992 45 V HN 0.685 nan 8.190 nan 0.000 0.426 46 V N 5.559 125.378 119.914 -0.159 0.000 2.407 46 V HA 0.408 4.525 4.120 -0.005 0.000 0.278 46 V C 0.024 176.023 176.094 -0.157 0.000 1.037 46 V CA -0.520 61.718 62.300 -0.104 0.000 0.900 46 V CB 1.703 33.495 31.823 -0.053 0.000 0.983 46 V HN 0.615 nan 8.190 nan 0.000 0.459 47 V N 4.138 123.981 119.914 -0.118 0.000 2.370 47 V HA 0.381 4.498 4.120 -0.005 0.000 0.283 47 V C 0.329 176.375 176.094 -0.079 0.000 1.023 47 V CA -0.228 61.995 62.300 -0.129 0.000 0.857 47 V CB 1.645 33.404 31.823 -0.107 0.000 0.985 47 V HN 0.945 nan 8.190 nan 0.000 0.443 48 T N 6.299 120.804 114.554 -0.081 0.000 2.788 48 T HA 0.430 4.777 4.350 -0.005 0.000 0.296 48 T C 0.825 175.496 174.700 -0.048 0.000 1.009 48 T CA -0.486 61.585 62.100 -0.048 0.000 0.949 48 T CB 1.104 69.950 68.868 -0.036 0.000 0.946 48 T HN 0.636 nan 8.240 nan 0.000 0.453 49 R N 1.022 121.503 120.500 -0.032 0.000 2.342 49 R HA 0.140 4.477 4.340 -0.005 0.000 0.204 49 R C 0.114 176.407 176.300 -0.011 0.000 0.882 49 R CA -0.289 55.797 56.100 -0.025 0.000 1.041 49 R CB 0.374 30.663 30.300 -0.019 0.000 1.188 49 R HN 0.477 nan 8.270 nan 0.000 0.598 50 D N 0.694 121.090 120.400 -0.005 0.000 2.390 50 D HA 0.118 4.755 4.640 -0.005 0.000 0.249 50 D C 1.016 177.320 176.300 0.005 0.000 1.144 50 D CA 0.134 54.135 54.000 0.002 0.000 0.880 50 D CB 1.480 42.283 40.800 0.006 0.000 1.182 50 D HN 0.158 nan 8.370 nan 0.000 0.451 51 A N 4.155 126.980 122.820 0.008 0.000 1.892 51 A HA -0.248 4.069 4.320 -0.005 0.000 0.218 51 A C 1.864 179.457 177.584 0.014 0.000 1.188 51 A CA 1.675 53.719 52.037 0.012 0.000 0.631 51 A CB -0.624 18.384 19.000 0.014 0.000 0.822 51 A HN 0.813 nan 8.150 nan 0.000 0.447 52 E N -0.525 119.683 120.200 0.013 0.000 2.153 52 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 52 E C 1.958 178.567 176.600 0.015 0.000 0.988 52 E CA 1.089 57.497 56.400 0.014 0.000 0.811 52 E CB -0.074 29.634 29.700 0.014 0.000 0.746 52 E HN 0.409 nan 8.360 nan 0.000 0.466 53 K N 0.999 121.408 120.400 0.015 0.000 2.062 53 K HA -0.064 4.253 4.320 -0.005 0.000 0.205 53 K C 1.967 178.577 176.600 0.016 0.000 1.051 53 K CA 0.847 57.143 56.287 0.015 0.000 0.941 53 K CB -0.096 32.413 32.500 0.015 0.000 0.719 53 K HN 0.049 nan 8.250 nan 0.000 0.440 54 K N 0.985 121.395 120.400 0.017 0.000 2.057 54 K HA -0.121 4.196 4.320 -0.005 0.000 0.207 54 K C 2.022 178.641 176.600 0.033 0.000 1.049 54 K CA 0.905 57.207 56.287 0.026 0.000 0.931 54 K CB 0.008 32.519 32.500 0.019 0.000 0.714 54 K HN 0.074 nan 8.250 nan 0.000 0.440 55 E N 0.957 121.171 120.200 0.024 0.000 2.114 55 E HA -0.224 4.123 4.350 -0.005 0.000 0.199 55 E C 1.963 178.571 176.600 0.014 0.000 1.008 55 E CA 1.368 57.780 56.400 0.021 0.000 0.810 55 E CB -0.133 29.576 29.700 0.016 0.000 0.739 55 E HN 0.342 nan 8.360 nan 0.000 0.456 56 I N 0.357 120.932 120.570 0.009 0.000 2.353 56 I HA -0.234 3.933 4.170 -0.005 0.000 0.248 56 I C 2.418 178.527 176.117 -0.012 0.000 1.119 56 I CA 0.555 61.851 61.300 -0.007 0.000 1.417 56 I CB -0.067 37.926 38.000 -0.011 0.000 1.078 56 I HN 0.063 nan 8.210 nan 0.000 0.421 57 L N -0.584 120.649 121.223 0.017 0.000 2.240 57 L HA -0.127 4.210 4.340 -0.005 0.000 0.211 57 L C 2.660 179.584 176.870 0.089 0.000 1.106 57 L CA 0.642 55.509 54.840 0.045 0.000 0.793 57 L CB -0.333 41.802 42.059 0.127 0.000 0.927 57 L HN 0.209 nan 8.230 nan 0.000 0.446 58 S N 0.493 116.247 115.700 0.090 0.000 2.374 58 S HA -0.114 4.352 4.470 -0.005 0.000 0.227 58 S C -0.478 174.152 174.600 0.050 0.000 1.037 58 S CA 1.662 59.927 58.200 0.108 0.000 1.024 58 S CB -0.745 62.499 63.200 0.074 0.000 0.861 58 S HN 0.205 nan 8.310 nan 0.000 0.456 59 P HA 0.092 nan 4.420 nan 0.000 0.220 59 P C 1.311 178.468 177.300 -0.238 0.000 1.148 59 P CA 1.282 64.319 63.100 -0.105 0.000 0.803 59 P CB -0.242 31.400 31.700 -0.096 0.000 0.782 60 A N -0.560 122.114 122.820 -0.244 0.000 1.972 60 A HA -0.182 4.135 4.320 -0.005 0.000 0.219 60 A C 1.448 178.742 177.584 -0.484 0.000 1.169 60 A CA 1.322 53.121 52.037 -0.398 0.000 0.635 60 A CB -1.338 17.404 19.000 -0.429 0.000 0.810 60 A HN 0.265 nan 8.150 nan 0.000 0.446 61 H N -2.366 116.680 119.070 -0.041 0.000 2.550 61 H HA 0.275 4.828 4.556 -0.004 0.000 0.304 61 H C -0.483 174.975 175.328 0.216 0.000 1.086 61 H CA -0.643 55.475 56.048 0.117 0.000 1.089 61 H CB -0.516 29.322 29.762 0.127 0.000 1.528 61 H HN 0.447 nan 8.280 nan 0.000 0.539 62 F N 0.412 120.403 119.950 0.068 0.000 3.100 62 F HA -0.358 4.165 4.527 -0.006 0.000 0.283 62 F C 0.384 176.209 175.800 0.042 0.000 0.900 62 F CA 0.818 58.836 58.000 0.030 0.000 1.010 62 F CB -2.635 36.360 39.000 -0.007 0.000 1.029 62 F HN 0.340 nan 8.300 nan 0.000 0.637 63 N N -1.470 117.315 118.700 0.142 0.000 2.714 63 N HA -0.255 4.482 4.740 -0.005 0.000 0.250 63 N C -0.097 175.487 175.510 0.124 0.000 1.117 63 N CA 0.992 54.109 53.050 0.111 0.000 0.719 63 N CB -0.740 37.792 38.487 0.076 0.000 1.081 63 N HN 0.685 nan 8.380 nan 0.000 0.557 64 Q N 0.759 120.656 119.800 0.161 0.000 2.263 64 Q HA 0.096 4.433 4.340 -0.005 0.000 0.289 64 Q C -1.697 174.366 176.000 0.104 0.000 1.061 64 Q CA -0.898 54.981 55.803 0.127 0.000 0.927 64 Q CB 0.383 29.204 28.738 0.139 0.000 1.154 64 Q HN 0.282 nan 8.270 nan 0.000 0.378 68 K N 0.636 121.073 120.400 0.061 0.000 2.243 68 K HA 0.092 4.408 4.320 -0.005 0.000 0.201 68 K C 1.639 178.276 176.600 0.062 0.000 1.051 68 K CA 1.278 57.597 56.287 0.052 0.000 0.970 68 K CB 0.174 32.705 32.500 0.052 0.000 0.755 68 K HN 0.557 nan 8.250 nan 0.000 0.465 69 E N 0.697 120.960 120.200 0.104 0.000 2.318 69 E HA 0.052 4.398 4.350 -0.005 0.000 0.193 69 E C 0.106 176.801 176.600 0.158 0.000 0.998 69 E CA -0.156 56.335 56.400 0.151 0.000 0.859 69 E CB 0.383 30.204 29.700 0.200 0.000 0.812 69 E HN 0.180 nan 8.360 nan 0.000 0.492 70 A N 2.375 125.209 122.820 0.023 0.000 2.388 70 A HA 0.166 4.482 4.320 -0.005 0.000 0.257 70 A C -1.558 175.922 177.584 -0.172 0.000 1.095 70 A CA -1.241 50.598 52.037 -0.330 0.000 0.791 70 A CB 0.191 18.845 19.000 -0.577 0.000 1.029 70 A HN -0.083 nan 8.150 nan 0.000 0.489 71 P HA -0.034 nan 4.420 nan 0.000 0.218 71 P C 0.138 177.388 177.300 -0.083 0.000 1.149 71 P CA 1.091 64.151 63.100 -0.066 0.000 0.817 71 P CB 0.076 31.767 31.700 -0.015 0.000 0.785 72 V N -0.008 119.823 119.914 -0.139 0.000 2.709 72 V HA 0.318 4.435 4.120 -0.005 0.000 0.308 72 V C -0.338 175.665 176.094 -0.152 0.000 1.062 72 V CA -0.826 61.401 62.300 -0.121 0.000 0.901 72 V CB 3.004 34.770 31.823 -0.095 0.000 1.003 72 V HN -0.318 nan 8.190 nan 0.000 0.425 73 V N 5.793 125.629 119.914 -0.130 0.000 2.483 73 V HA 0.538 4.655 4.120 -0.005 0.000 0.297 73 V C -0.594 175.401 176.094 -0.165 0.000 1.027 73 V CA -0.466 61.755 62.300 -0.132 0.000 0.855 73 V CB 1.786 33.554 31.823 -0.092 0.000 0.995 73 V HN 0.645 nan 8.190 nan 0.000 0.424 74 L N 3.909 125.001 121.223 -0.218 0.000 2.313 74 L HA 0.624 4.960 4.340 -0.005 0.000 0.283 74 L C -0.028 176.653 176.870 -0.314 0.000 1.013 74 L CA -0.342 54.260 54.840 -0.397 0.000 0.816 74 L CB 2.091 43.714 42.059 -0.727 0.000 1.236 74 L HN 0.538 nan 8.230 nan 0.000 0.419 75 T N 2.769 117.150 114.554 -0.288 0.000 2.770 75 T HA 0.471 4.818 4.350 -0.005 0.000 0.297 75 T C -0.395 174.197 174.700 -0.180 0.000 0.997 75 T CA -0.251 61.791 62.100 -0.096 0.000 0.949 75 T CB 0.084 68.951 68.868 -0.003 0.000 0.941 75 T HN 0.089 nan 8.240 nan 0.000 0.457 76 F N 2.191 122.166 119.950 0.042 0.000 2.411 76 F HA 0.413 4.935 4.527 -0.007 0.000 0.355 76 F C 0.640 176.505 175.800 0.109 0.000 1.117 76 F CA -0.749 57.285 58.000 0.056 0.000 1.139 76 F CB 0.531 39.552 39.000 0.035 0.000 1.120 76 F HN 0.430 nan 8.300 nan 0.000 0.493 77 C N 3.024 122.477 119.300 0.255 0.000 2.455 77 C HA 0.777 5.234 4.460 -0.005 0.000 0.320 77 C C 0.424 175.570 174.990 0.260 0.000 1.226 77 C CA -1.231 57.938 59.018 0.252 0.000 1.569 77 C CB 0.687 28.543 27.740 0.192 0.000 2.200 77 C HN 0.962 nan 8.230 nan 0.000 0.491 78 A N 2.288 125.272 122.820 0.274 0.000 2.511 78 A HA 0.452 4.769 4.320 -0.005 0.000 0.242 78 A C -0.078 177.690 177.584 0.306 0.000 1.069 78 A CA 0.649 52.804 52.037 0.198 0.000 0.763 78 A CB 0.080 19.122 19.000 0.069 0.000 1.001 78 A HN 0.879 nan 8.150 nan 0.000 0.498 79 D N 1.851 122.374 120.400 0.205 0.000 2.375 79 D HA 0.302 4.939 4.640 -0.005 0.000 0.241 79 D C -0.970 175.398 176.300 0.114 0.000 1.361 79 D CA -0.344 53.781 54.000 0.209 0.000 0.995 79 D CB 0.352 41.206 40.800 0.091 0.000 1.312 79 D HN 0.257 nan 8.370 nan 0.000 0.576 80 F N 2.029 122.145 119.950 0.277 0.000 2.727 80 F HA 0.292 4.817 4.527 -0.004 0.000 0.302 80 F C 2.244 178.146 175.800 0.169 0.000 1.097 80 F CA -0.031 58.089 58.000 0.200 0.000 1.330 80 F CB 0.279 39.444 39.000 0.276 0.000 1.084 80 F HN 0.321 nan 8.300 nan 0.000 0.578 81 R N 0.430 121.103 120.500 0.288 0.000 2.066 81 R HA -0.147 4.190 4.340 -0.005 0.000 0.232 81 R C 2.482 178.879 176.300 0.162 0.000 1.131 81 R CA 1.538 57.749 56.100 0.185 0.000 0.955 81 R CB -0.187 30.186 30.300 0.122 0.000 0.851 81 R HN 0.164 nan 8.270 nan 0.000 0.432 82 R N -0.501 120.074 120.500 0.125 0.000 2.083 82 R HA -0.195 4.141 4.340 -0.005 0.000 0.237 82 R C 2.140 178.532 176.300 0.155 0.000 1.137 82 R CA 1.967 58.117 56.100 0.083 0.000 0.951 82 R CB -0.501 29.801 30.300 0.003 0.000 0.851 82 R HN 0.280 nan 8.270 nan 0.000 0.434 83 F N 0.791 120.788 119.950 0.078 0.000 2.171 83 F HA -0.231 4.292 4.527 -0.005 0.000 0.300 83 F C 2.198 178.144 175.800 0.244 0.000 1.090 83 F CA 1.395 59.495 58.000 0.167 0.000 1.293 83 F CB -0.375 38.686 39.000 0.102 0.000 1.013 83 F HN 0.117 nan 8.300 nan 0.000 0.486 84 C N 0.812 120.283 119.300 0.285 0.000 2.440 84 C HA -0.138 4.319 4.460 -0.005 0.000 0.278 84 C C 2.698 177.710 174.990 0.037 0.000 1.295 84 C CA 0.986 60.105 59.018 0.169 0.000 1.738 84 C CB -1.030 26.847 27.740 0.229 0.000 1.987 84 C HN 0.418 nan 8.230 nan 0.000 0.492 85 K N -0.253 120.183 120.400 0.060 0.000 2.026 85 K HA -0.184 4.133 4.320 -0.005 0.000 0.208 85 K C 2.027 178.648 176.600 0.036 0.000 1.048 85 K CA 1.519 57.829 56.287 0.038 0.000 0.929 85 K CB -0.531 31.996 32.500 0.046 0.000 0.713 85 K HN 0.539 nan 8.250 nan 0.000 0.439 86 Y N 1.932 122.143 120.300 -0.148 0.000 2.114 86 Y HA -0.325 4.222 4.550 -0.005 0.000 0.282 86 Y C 2.289 178.039 175.900 -0.250 0.000 1.165 86 Y CA 0.776 58.751 58.100 -0.208 0.000 1.148 86 Y CB -0.845 37.446 38.460 -0.282 0.000 0.972 86 Y HN 0.079 nan 8.280 nan 0.000 0.504 87 C N 0.373 119.424 119.300 -0.415 0.000 2.413 87 C HA -0.245 4.212 4.460 -0.005 0.000 0.276 87 C C 2.627 177.491 174.990 -0.211 0.000 1.248 87 C CA 1.539 60.315 59.018 -0.403 0.000 1.742 87 C CB -1.310 26.271 27.740 -0.265 0.000 2.017 87 C HN 0.623 nan 8.230 nan 0.000 0.481 88 Q N 0.120 119.849 119.800 -0.118 0.000 2.224 88 Q HA -0.112 4.224 4.340 -0.005 0.000 0.203 88 Q C 1.769 177.733 176.000 -0.059 0.000 0.970 88 Q CA 0.924 56.687 55.803 -0.067 0.000 0.865 88 Q CB -0.080 28.640 28.738 -0.030 0.000 0.922 88 Q HN 0.633 nan 8.270 nan 0.000 0.445 89 E N -0.156 120.010 120.200 -0.057 0.000 2.479 89 E HA 0.027 4.374 4.350 -0.005 0.000 0.193 89 E C 0.477 177.039 176.600 -0.064 0.000 1.049 89 E CA 0.260 56.643 56.400 -0.028 0.000 0.870 89 E CB 0.589 30.309 29.700 0.032 0.000 0.944 89 E HN 0.103 nan 8.360 nan 0.000 0.492 90 R N 0.719 121.133 120.500 -0.144 0.000 2.668 90 R HA 0.104 4.440 4.340 -0.005 0.000 0.435 90 R C -0.080 176.137 176.300 -0.138 0.000 1.059 90 R CA -0.429 55.569 56.100 -0.169 0.000 1.073 90 R CB -0.625 29.471 30.300 -0.340 0.000 1.401 90 R HN -0.018 nan 8.270 nan 0.000 0.590 91 N N 1.114 119.754 118.700 -0.099 0.000 2.727 91 N HA -0.224 4.513 4.740 -0.005 0.000 0.249 91 N C -1.354 174.108 175.510 -0.080 0.000 1.048 91 N CA 0.953 53.958 53.050 -0.074 0.000 0.714 91 N CB -0.510 37.944 38.487 -0.055 0.000 0.959 91 N HN 0.461 nan 8.380 nan 0.000 0.544 92 A N -0.552 122.206 122.820 -0.103 0.000 2.343 92 A HA 0.682 4.999 4.320 -0.005 0.000 0.316 92 A C -0.180 177.363 177.584 -0.069 0.000 1.104 92 A CA -0.561 51.423 52.037 -0.089 0.000 0.768 92 A CB 1.695 20.617 19.000 -0.129 0.000 1.213 92 A HN 0.187 nan 8.150 nan 0.000 0.456 93 V N 5.230 125.113 119.914 -0.053 0.000 2.353 93 V HA 0.332 4.448 4.120 -0.005 0.000 0.264 93 V C -1.767 174.282 176.094 -0.075 0.000 1.049 93 V CA -0.906 61.359 62.300 -0.058 0.000 0.896 93 V CB 0.451 32.238 31.823 -0.060 0.000 1.025 93 V HN 0.864 nan 8.190 nan 0.000 0.475 94 P HA 0.429 nan 4.420 nan 0.000 0.282 94 P C 0.159 177.261 177.300 -0.330 0.000 1.249 94 P CA -0.246 62.782 63.100 -0.121 0.000 0.806 94 P CB 1.637 33.440 31.700 0.171 0.000 0.984 95 G N 1.096 109.437 108.800 -0.766 0.000 4.943 95 G HA2 0.320 4.277 3.960 -0.005 0.000 0.315 95 G HA3 0.320 4.277 3.960 -0.005 0.000 0.315 95 G C -0.713 173.766 174.900 -0.702 0.000 1.437 95 G CA -0.170 44.594 45.100 -0.561 0.000 1.027 95 G HN 0.379 nan 8.290 nan 0.000 0.567 96 Y N -0.053 120.130 120.300 -0.196 0.000 2.612 96 Y HA 0.316 4.864 4.550 -0.004 0.000 0.250 96 Y C 1.730 177.504 175.900 -0.211 0.000 1.175 96 Y CA -1.165 56.699 58.100 -0.394 0.000 1.205 96 Y CB 1.117 38.973 38.460 -1.006 0.000 1.201 96 Y HN 0.340 nan 8.280 nan 0.000 0.532 97 G N 1.667 110.447 108.800 -0.033 0.000 3.506 97 G HA2 0.382 4.338 3.960 -0.005 0.000 0.268 97 G HA3 0.382 4.338 3.960 -0.005 0.000 0.268 97 G C -0.493 174.451 174.900 0.074 0.000 0.959 97 G CA -0.260 44.833 45.100 -0.012 0.000 1.823 97 G HN 0.433 nan 8.290 nan 0.000 0.615 98 N N -0.237 118.583 118.700 0.200 0.000 2.823 98 N HA 0.428 5.165 4.740 -0.005 0.000 0.251 98 N C -0.717 174.926 175.510 0.222 0.000 1.392 98 N CA -1.053 52.089 53.050 0.153 0.000 0.864 98 N CB 1.144 39.669 38.487 0.064 0.000 1.481 98 N HN 0.029 nan 8.380 nan 0.000 0.508 102 F N 3.609 123.528 119.950 -0.052 0.000 2.069 102 F HA -0.033 4.491 4.527 -0.005 0.000 0.298 102 F C 1.876 177.506 175.800 -0.283 0.000 1.113 102 F CA 1.810 59.471 58.000 -0.566 0.000 1.214 102 F CB -0.448 38.079 39.000 -0.789 0.000 0.978 102 F HN 0.248 nan 8.300 nan 0.000 0.474 103 L N 1.315 122.355 121.223 -0.306 0.000 2.042 103 L HA -0.246 4.091 4.340 -0.005 0.000 0.210 103 L C 2.139 178.854 176.870 -0.258 0.000 1.076 103 L CA 1.899 56.542 54.840 -0.329 0.000 0.749 103 L CB -1.356 40.649 42.059 -0.091 0.000 0.893 103 L HN 0.145 nan 8.230 nan 0.000 0.432 104 N N 0.140 118.779 118.700 -0.102 0.000 2.069 104 N HA -0.180 4.557 4.740 -0.005 0.000 0.191 104 N C 1.812 177.249 175.510 -0.121 0.000 1.031 104 N CA 1.808 54.830 53.050 -0.048 0.000 0.852 104 N CB -0.549 37.993 38.487 0.091 0.000 1.018 104 N HN 0.528 nan 8.380 nan 0.000 0.423 105 A N 1.030 123.765 122.820 -0.143 0.000 1.930 105 A HA 0.214 4.531 4.320 -0.005 0.000 0.217 105 A C 1.443 178.887 177.584 -0.232 0.000 1.175 105 A CA 1.104 53.016 52.037 -0.208 0.000 0.627 105 A CB -0.775 18.149 19.000 -0.128 0.000 0.815 105 A HN 0.387 nan 8.150 nan 0.000 0.443 109 T N 1.226 115.749 114.554 -0.052 0.000 2.708 109 T HA -0.037 4.310 4.350 -0.005 0.000 0.266 109 T C 2.108 176.724 174.700 -0.141 0.000 1.037 109 T CA 1.005 63.063 62.100 -0.069 0.000 1.146 109 T CB -0.223 68.683 68.868 0.063 0.000 0.865 109 T HN 0.075 nan 8.240 nan 0.000 0.435 110 L N 0.232 121.387 121.223 -0.112 0.000 2.083 110 L HA -0.069 4.268 4.340 -0.005 0.000 0.209 110 L C 2.318 179.108 176.870 -0.134 0.000 1.083 110 L CA 0.633 55.404 54.840 -0.115 0.000 0.752 110 L CB -0.581 41.426 42.059 -0.087 0.000 0.899 110 L HN 0.182 nan 8.230 nan 0.000 0.433 111 L N -0.959 120.188 121.223 -0.127 0.000 2.042 111 L HA -0.187 4.149 4.340 -0.005 0.000 0.210 111 L C 2.420 179.210 176.870 -0.133 0.000 1.076 111 L CA 1.473 56.249 54.840 -0.106 0.000 0.749 111 L CB -0.871 41.140 42.059 -0.081 0.000 0.893 111 L HN -0.006 nan 8.230 nan 0.000 0.432 112 V N -0.614 119.164 119.914 -0.227 0.000 2.307 112 V HA -0.250 3.867 4.120 -0.005 0.000 0.245 112 V C 2.679 178.634 176.094 -0.232 0.000 1.045 112 V CA 1.472 63.641 62.300 -0.219 0.000 1.024 112 V CB -1.069 30.483 31.823 -0.452 0.000 0.651 112 V HN 0.482 nan 8.190 nan 0.000 0.449 113 A N -0.366 122.144 122.820 -0.518 0.000 1.892 113 A HA -0.343 3.974 4.320 -0.005 0.000 0.218 113 A C 2.176 179.598 177.584 -0.270 0.000 1.188 113 A CA 2.501 53.978 52.037 -0.933 0.000 0.631 113 A CB -0.616 17.814 19.000 -0.951 0.000 0.822 113 A HN 0.541 nan 8.150 nan 0.000 0.447 114 Q N -0.478 119.274 119.800 -0.081 0.000 2.119 114 Q HA -0.086 4.251 4.340 -0.005 0.000 0.201 114 Q C 2.010 178.015 176.000 0.008 0.000 0.972 114 Q CA 2.398 58.230 55.803 0.048 0.000 0.847 114 Q CB -0.905 27.849 28.738 0.026 0.000 0.903 114 Q HN 0.604 nan 8.270 nan 0.000 0.433 115 T N 0.454 114.998 114.554 -0.017 0.000 2.746 115 T HA -0.143 4.204 4.350 -0.005 0.000 0.267 115 T C 1.338 176.028 174.700 -0.015 0.000 1.039 115 T CA 1.311 63.401 62.100 -0.016 0.000 1.142 115 T CB -0.581 68.284 68.868 -0.006 0.000 0.866 115 T HN 0.410 nan 8.240 nan 0.000 0.444 116 F N 1.499 121.393 119.950 -0.094 0.000 2.095 116 F HA -0.191 4.339 4.527 0.005 0.000 0.298 116 F C 2.404 178.163 175.800 -0.069 0.000 1.104 116 F CA 0.805 58.765 58.000 -0.066 0.000 1.232 116 F CB -0.771 38.237 39.000 0.013 0.000 0.987 116 F HN 0.158 nan 8.300 nan 0.000 0.475 117 C N 0.130 119.380 119.300 -0.084 0.000 2.429 117 C HA -0.161 4.296 4.460 -0.005 0.000 0.277 117 C C 2.713 177.587 174.990 -0.194 0.000 1.262 117 C CA 1.758 60.687 59.018 -0.148 0.000 1.733 117 C CB -1.447 26.294 27.740 0.003 0.000 2.010 117 C HN 0.591 nan 8.230 nan 0.000 0.483 118 T N 1.529 116.005 114.554 -0.129 0.000 2.777 118 T HA -0.084 4.263 4.350 -0.005 0.000 0.266 118 T C 1.698 176.301 174.700 -0.161 0.000 1.040 118 T CA 1.234 63.270 62.100 -0.106 0.000 1.141 118 T CB -0.266 68.565 68.868 -0.062 0.000 0.868 118 T HN 0.457 nan 8.240 nan 0.000 0.444 119 L N 0.781 121.871 121.223 -0.222 0.000 2.056 119 L HA -0.008 4.329 4.340 -0.005 0.000 0.207 119 L C 3.073 179.748 176.870 -0.325 0.000 1.078 119 L CA 1.075 55.770 54.840 -0.241 0.000 0.749 119 L CB -0.717 41.204 42.059 -0.229 0.000 0.901 119 L HN 0.219 nan 8.230 nan 0.000 0.433 120 A N 0.185 122.674 122.820 -0.551 0.000 1.883 120 A HA -0.254 4.063 4.320 -0.005 0.000 0.217 120 A C 2.188 179.598 177.584 -0.291 0.000 1.186 120 A CA 1.962 53.678 52.037 -0.536 0.000 0.624 120 A CB -0.511 18.034 19.000 -0.759 0.000 0.822 120 A HN 0.460 nan 8.150 nan 0.000 0.444 121 E N -0.840 119.225 120.200 -0.224 0.000 2.077 121 E HA -0.208 4.138 4.350 -0.005 0.000 0.193 121 E C 2.082 178.621 176.600 -0.102 0.000 0.989 121 E CA 1.128 57.452 56.400 -0.127 0.000 0.800 121 E CB -0.166 29.485 29.700 -0.082 0.000 0.746 121 E HN 0.790 nan 8.360 nan 0.000 0.452 122 E N 0.465 120.599 120.200 -0.110 0.000 2.160 122 E HA -0.197 4.150 4.350 -0.005 0.000 0.195 122 E C 1.632 178.189 176.600 -0.072 0.000 0.991 122 E CA 0.979 57.331 56.400 -0.080 0.000 0.810 122 E CB -0.038 29.614 29.700 -0.080 0.000 0.742 122 E HN 0.216 nan 8.360 nan 0.000 0.466 123 A N -0.243 122.515 122.820 -0.103 0.000 2.235 123 A HA 0.209 4.526 4.320 -0.005 0.000 0.208 123 A C 1.558 179.114 177.584 -0.047 0.000 1.172 123 A CA 0.949 52.940 52.037 -0.077 0.000 0.786 123 A CB -0.348 18.587 19.000 -0.108 0.000 0.804 123 A HN 0.456 nan 8.150 nan 0.000 0.479 124 G N -1.590 107.180 108.800 -0.050 0.000 2.141 124 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.242 124 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.242 124 G C 0.015 174.878 174.900 -0.061 0.000 0.982 124 G CA 0.268 45.366 45.100 -0.004 0.000 0.662 124 G HN 0.424 nan 8.290 nan 0.000 0.527 125 L N 0.239 121.360 121.223 -0.171 0.000 2.375 125 L HA 0.753 5.090 4.340 -0.005 0.000 0.268 125 L C 1.109 177.924 176.870 -0.092 0.000 1.058 125 L CA -0.483 54.211 54.840 -0.243 0.000 0.803 125 L CB 1.561 43.417 42.059 -0.338 0.000 1.212 125 L HN 0.176 nan 8.230 nan 0.000 0.451 126 G N 1.145 109.942 108.800 -0.004 0.000 2.388 126 G HA2 0.661 4.618 3.960 -0.005 0.000 0.330 126 G HA3 0.661 4.618 3.960 -0.005 0.000 0.330 126 G C -1.073 173.915 174.900 0.147 0.000 1.142 126 G CA -0.318 44.841 45.100 0.098 0.000 0.908 126 G HN 0.509 nan 8.290 nan 0.000 0.473 127 I N -1.285 119.355 120.570 0.117 0.000 2.934 127 I HA 0.830 4.997 4.170 -0.005 0.000 0.306 127 I C -0.864 175.330 176.117 0.128 0.000 1.110 127 I CA -1.466 59.894 61.300 0.101 0.000 1.019 127 I CB 2.100 40.105 38.000 0.010 0.000 1.227 127 I HN 0.510 nan 8.210 nan 0.000 0.434 128 C N 4.149 123.513 119.300 0.107 0.000 2.607 128 C HA 0.601 5.058 4.460 -0.005 0.000 0.350 128 C C -0.965 174.069 174.990 0.074 0.000 1.101 128 C CA -0.467 58.629 59.018 0.130 0.000 1.282 128 C CB 0.300 28.144 27.740 0.174 0.000 1.825 128 C HN 0.733 nan 8.230 nan 0.000 0.460 129 Y N 4.629 124.989 120.300 0.100 0.000 2.346 129 Y HA 0.507 5.054 4.550 -0.006 0.000 0.330 129 Y C 0.546 176.506 175.900 0.100 0.000 1.178 129 Y CA 0.117 58.277 58.100 0.099 0.000 1.331 129 Y CB 0.645 39.158 38.460 0.088 0.000 1.253 129 Y HN 0.487 nan 8.280 nan 0.000 0.529 130 L N 2.745 124.121 121.223 0.255 0.000 2.316 130 L HA 0.375 4.711 4.340 -0.005 0.000 0.280 130 L C 1.078 178.138 176.870 0.317 0.000 1.006 130 L CA -0.401 54.565 54.840 0.211 0.000 0.836 130 L CB 1.508 43.577 42.059 0.017 0.000 1.221 130 L HN 0.954 nan 8.230 nan 0.000 0.418 131 G N 0.462 109.458 108.800 0.327 0.000 2.650 131 G HA2 -0.158 3.799 3.960 -0.005 0.000 0.214 131 G HA3 -0.158 3.799 3.960 -0.005 0.000 0.214 131 G C 1.364 176.587 174.900 0.539 0.000 1.136 131 G CA 0.890 46.221 45.100 0.385 0.000 0.789 131 G HN 0.673 nan 8.290 nan 0.000 0.536 132 T N -1.455 113.403 114.554 0.506 0.000 3.025 132 T HA -0.118 4.229 4.350 -0.005 0.000 0.270 132 T C 2.205 177.244 174.700 0.566 0.000 1.126 132 T CA 1.641 64.108 62.100 0.611 0.000 1.105 132 T CB -0.546 68.692 68.868 0.617 0.000 0.884 132 T HN 0.117 nan 8.240 nan 0.000 0.522 133 T N 2.913 117.774 114.554 0.512 0.000 2.684 133 T HA -0.126 4.221 4.350 -0.005 0.000 0.267 133 T C 2.165 177.039 174.700 0.291 0.000 1.036 133 T CA 2.042 64.373 62.100 0.385 0.000 1.148 133 T CB -0.777 68.322 68.868 0.384 0.000 0.863 133 T HN 0.817 nan 8.240 nan 0.000 0.436 134 T N -1.363 113.391 114.554 0.333 0.000 3.107 134 T HA 0.167 4.513 4.350 -0.005 0.000 0.249 134 T C 1.337 176.122 174.700 0.143 0.000 1.096 134 T CA -0.004 62.245 62.100 0.247 0.000 1.012 134 T CB -0.358 68.642 68.868 0.221 0.000 0.977 134 T HN 0.355 nan 8.240 nan 0.000 0.527 135 Y N 1.734 122.185 120.300 0.252 0.000 2.262 135 Y HA 0.311 4.857 4.550 -0.006 0.000 0.295 135 Y C 1.637 177.659 175.900 0.203 0.000 1.121 135 Y CA 0.334 58.605 58.100 0.286 0.000 1.144 135 Y CB 0.215 38.941 38.460 0.444 0.000 1.043 135 Y HN 0.197 nan 8.280 nan 0.000 0.528 136 N N 0.475 119.332 118.700 0.262 0.000 2.699 136 N HA 0.155 4.892 4.740 -0.005 0.000 0.317 136 N C -2.220 173.272 175.510 -0.029 0.000 1.661 136 N CA -0.897 52.188 53.050 0.059 0.000 0.979 136 N CB 0.450 38.883 38.487 -0.090 0.000 1.329 136 N HN 0.211 nan 8.380 nan 0.000 0.497 137 P HA -0.148 nan 4.420 nan 0.000 0.217 137 P C 0.922 178.109 177.300 -0.188 0.000 1.150 137 P CA 1.093 64.093 63.100 -0.166 0.000 0.832 137 P CB 0.659 32.189 31.700 -0.282 0.000 0.787 141 I N 2.211 122.695 120.570 -0.143 0.000 2.163 141 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 141 I C 1.920 177.954 176.117 -0.138 0.000 1.085 141 I CA 1.925 63.151 61.300 -0.123 0.000 1.347 141 I CB -0.261 37.665 38.000 -0.123 0.000 1.044 141 I HN 0.306 nan 8.210 nan 0.000 0.408 142 D N 0.856 121.166 120.400 -0.150 0.000 2.117 142 D HA -0.125 4.512 4.640 -0.005 0.000 0.198 142 D C 2.261 178.352 176.300 -0.349 0.000 0.982 142 D CA 1.559 55.444 54.000 -0.192 0.000 0.828 142 D CB -0.261 40.464 40.800 -0.126 0.000 0.967 142 D HN 0.357 nan 8.370 nan 0.000 0.464 143 A N 0.645 123.306 122.820 -0.265 0.000 1.877 143 A HA -0.088 4.228 4.320 -0.005 0.000 0.216 143 A C 2.166 179.537 177.584 -0.356 0.000 1.186 143 A CA 0.985 52.864 52.037 -0.263 0.000 0.620 143 A CB -0.617 18.301 19.000 -0.137 0.000 0.822 143 A HN 0.244 nan 8.150 nan 0.000 0.443 144 L N -1.858 119.216 121.223 -0.249 0.000 2.607 144 L HA 0.160 4.497 4.340 -0.005 0.000 0.228 144 L C -0.071 176.778 176.870 -0.035 0.000 1.123 144 L CA -0.082 54.694 54.840 -0.106 0.000 0.890 144 L CB -0.616 41.424 42.059 -0.032 0.000 1.103 144 L HN 0.619 nan 8.230 nan 0.000 0.468 145 H N -0.737 118.329 119.070 -0.007 0.000 2.692 145 H HA -0.139 4.414 4.556 -0.006 0.000 0.316 145 H C -0.152 175.180 175.328 0.006 0.000 1.176 145 H CA 0.051 56.098 56.048 -0.002 0.000 1.142 145 H CB -2.028 27.733 29.762 -0.002 0.000 1.475 145 H HN 0.245 nan 8.280 nan 0.000 0.423 146 L N 2.174 123.428 121.223 0.052 0.000 2.369 146 L HA 0.276 4.613 4.340 -0.005 0.000 0.279 146 L C -1.392 175.516 176.870 0.065 0.000 1.108 146 L CA -1.666 53.210 54.840 0.059 0.000 0.852 146 L CB 0.406 42.486 42.059 0.035 0.000 1.169 146 L HN 0.160 nan 8.230 nan 0.000 0.452 147 P HA 0.137 nan 4.420 nan 0.000 0.297 147 P C -0.647 176.687 177.300 0.057 0.000 1.307 147 P CA -0.779 62.356 63.100 0.059 0.000 0.773 147 P CB 0.666 32.397 31.700 0.052 0.000 1.265 148 E N -0.057 120.159 120.200 0.028 0.000 2.502 148 E HA 0.016 4.362 4.350 -0.005 0.000 0.261 148 E C 0.144 176.719 176.600 -0.041 0.000 0.974 148 E CA 0.194 56.587 56.400 -0.013 0.000 0.936 148 E CB -0.478 29.205 29.700 -0.028 0.000 0.926 148 E HN 0.367 nan 8.360 nan 0.000 0.459 149 L N 1.513 122.620 121.223 -0.192 0.000 4.613 149 L HA -0.203 4.134 4.340 -0.005 0.000 0.409 149 L C -0.996 175.969 176.870 0.158 0.000 1.100 149 L CA -0.157 54.470 54.840 -0.354 0.000 1.029 149 L CB -1.822 40.152 42.059 -0.142 0.000 2.137 149 L HN 0.287 nan 8.230 nan 0.000 0.713 150 V N -0.025 120.059 119.914 0.284 0.000 2.588 150 V HA 0.682 4.799 4.120 -0.005 0.000 0.304 150 V C -0.634 175.782 176.094 0.537 0.000 1.042 150 V CA -0.436 62.106 62.300 0.405 0.000 0.877 150 V CB 2.309 34.264 31.823 0.220 0.000 0.996 150 V HN 0.143 nan 8.190 nan 0.000 0.425 151 F N 6.816 127.019 119.950 0.421 0.000 2.588 151 F HA 0.700 5.224 4.527 -0.006 0.000 0.314 151 F C -2.691 173.281 175.800 0.286 0.000 1.134 151 F CA -2.063 56.161 58.000 0.373 0.000 0.961 151 F CB 3.164 42.475 39.000 0.518 0.000 1.239 151 F HN 0.319 nan 8.300 nan 0.000 0.448 152 P HA 0.190 nan 4.420 nan 0.000 0.282 152 P C 0.063 177.585 177.300 0.371 0.000 1.262 152 P CA -0.037 63.163 63.100 0.167 0.000 0.773 152 P CB 1.501 33.212 31.700 0.017 0.000 0.879 153 I N 1.162 121.957 120.570 0.376 0.000 2.947 153 I HA 0.143 4.310 4.170 -0.005 0.000 0.263 153 I C 1.303 177.608 176.117 0.313 0.000 1.130 153 I CA 1.228 62.745 61.300 0.363 0.000 1.448 153 I CB -0.394 37.747 38.000 0.235 0.000 1.222 153 I HN 0.362 nan 8.210 nan 0.000 0.453 154 T N 0.026 114.775 114.554 0.324 0.000 2.821 154 T HA 0.500 4.847 4.350 -0.005 0.000 0.306 154 T C -1.190 173.736 174.700 0.377 0.000 1.313 154 T CA -0.211 62.099 62.100 0.349 0.000 1.012 154 T CB 1.960 71.045 68.868 0.361 0.000 1.298 154 T HN -0.001 nan 8.240 nan 0.000 0.502 155 T N 1.960 116.706 114.554 0.320 0.000 2.881 155 T HA 0.670 5.017 4.350 -0.005 0.000 0.290 155 T C -1.110 173.654 174.700 0.108 0.000 1.000 155 T CA -0.497 61.719 62.100 0.193 0.000 0.978 155 T CB 1.459 70.364 68.868 0.062 0.000 0.997 155 T HN 0.488 nan 8.240 nan 0.000 0.443 156 V N 3.398 123.352 119.914 0.066 0.000 2.540 156 V HA 0.642 4.759 4.120 -0.005 0.000 0.302 156 V C 0.401 176.462 176.094 -0.056 0.000 1.035 156 V CA -0.931 61.344 62.300 -0.040 0.000 0.873 156 V CB 2.079 33.876 31.823 -0.042 0.000 0.992 156 V HN 1.086 nan 8.190 nan 0.000 0.428 157 T N 2.092 116.613 114.554 -0.055 0.000 2.837 157 T HA 0.828 5.175 4.350 -0.005 0.000 0.285 157 T C -0.709 173.905 174.700 -0.143 0.000 0.984 157 T CA -0.594 61.443 62.100 -0.105 0.000 1.049 157 T CB 1.508 70.356 68.868 -0.032 0.000 0.947 157 T HN 0.453 nan 8.240 nan 0.000 0.472 158 V N 1.390 121.112 119.914 -0.320 0.000 2.808 158 V HA 0.942 5.059 4.120 -0.005 0.000 0.308 158 V C 0.395 176.199 176.094 -0.484 0.000 1.099 158 V CA -0.490 61.657 62.300 -0.255 0.000 0.920 158 V CB 1.549 33.359 31.823 -0.022 0.000 1.014 158 V HN 1.469 nan 8.190 nan 0.000 0.425 159 G N 1.402 109.981 108.800 -0.368 0.000 2.495 159 G HA2 0.539 4.496 3.960 -0.005 0.000 0.294 159 G HA3 0.539 4.496 3.960 -0.005 0.000 0.294 159 G C -2.135 172.738 174.900 -0.045 0.000 1.397 159 G CA -0.727 44.239 45.100 -0.222 0.000 0.790 159 G HN 0.400 nan 8.290 nan 0.000 0.486 160 Y N 0.689 121.063 120.300 0.123 0.000 2.359 160 Y HA 0.384 4.926 4.550 -0.014 0.000 0.330 160 Y C -1.732 174.270 175.900 0.171 0.000 1.143 160 Y CA -1.418 56.751 58.100 0.114 0.000 1.318 160 Y CB 0.947 39.445 38.460 0.064 0.000 1.234 160 Y HN 0.144 nan 8.280 nan 0.000 0.522 161 P HA 0.089 nan 4.420 nan 0.000 0.267 161 P C -0.498 176.856 177.300 0.090 0.000 1.205 161 P CA 0.172 63.346 63.100 0.123 0.000 0.765 161 P CB 0.885 32.628 31.700 0.071 0.000 0.828 162 A N 3.215 126.047 122.820 0.021 0.000 2.594 162 A HA 0.254 4.570 4.320 -0.005 0.000 0.287 162 A C 0.288 177.854 177.584 -0.030 0.000 1.227 162 A CA -0.039 52.004 52.037 0.010 0.000 0.952 162 A CB -0.319 18.692 19.000 0.019 0.000 1.161 162 A HN 0.613 nan 8.150 nan 0.000 0.524 163 E N -2.129 118.045 120.200 -0.043 0.000 2.430 163 E HA 0.606 4.952 4.350 -0.005 0.000 0.279 163 E C -0.988 175.596 176.600 -0.028 0.000 1.003 163 E CA -0.886 55.488 56.400 -0.044 0.000 0.801 163 E CB 1.199 30.855 29.700 -0.074 0.000 1.313 163 E HN -0.067 nan 8.360 nan 0.000 0.459 164 S N 1.698 117.385 115.700 -0.021 0.000 2.216 164 S HA 0.327 4.794 4.470 -0.005 0.000 0.156 164 S C -2.377 172.214 174.600 -0.014 0.000 1.665 164 S CA -0.960 57.233 58.200 -0.012 0.000 1.262 164 S CB 0.160 63.358 63.200 -0.004 0.000 1.207 164 S HN 0.490 nan 8.310 nan 0.000 0.427 165 P HA 0.291 nan 4.420 nan 0.000 0.276 165 P C -0.550 176.745 177.300 -0.009 0.000 1.244 165 P CA -0.558 62.532 63.100 -0.018 0.000 0.801 165 P CB 0.620 32.305 31.700 -0.025 0.000 1.006 166 K N 1.121 121.516 120.400 -0.008 0.000 2.382 166 K HA 0.022 4.339 4.320 -0.005 0.000 0.275 166 K C 0.415 177.016 176.600 0.001 0.000 1.009 166 K CA -0.197 56.090 56.287 -0.001 0.000 0.970 166 K CB 0.337 32.837 32.500 -0.000 0.000 0.934 166 K HN 0.410 nan 8.250 nan 0.000 0.479 167 Q N 2.675 122.480 119.800 0.009 0.000 2.332 167 Q HA 0.087 4.424 4.340 -0.005 0.000 0.263 167 Q C -0.331 175.680 176.000 0.018 0.000 0.979 167 Q CA -0.591 55.219 55.803 0.012 0.000 0.885 167 Q CB 0.916 29.662 28.738 0.014 0.000 1.218 167 Q HN 0.490 nan 8.270 nan 0.000 0.405 168 V N 1.913 121.836 119.914 0.015 0.000 2.881 168 V HA 0.207 4.324 4.120 -0.005 0.000 0.303 168 V C 0.116 176.233 176.094 0.039 0.000 1.070 168 V CA -0.742 61.569 62.300 0.019 0.000 1.074 168 V CB 1.134 32.960 31.823 0.006 0.000 1.012 168 V HN 0.934 nan 8.190 nan 0.000 0.482 169 D N 3.283 123.720 120.400 0.062 0.000 2.361 169 D HA 0.227 4.864 4.640 -0.005 0.000 0.239 169 D C -0.381 175.951 176.300 0.054 0.000 1.200 169 D CA -0.425 53.641 54.000 0.108 0.000 0.915 169 D CB 0.905 41.824 40.800 0.198 0.000 1.170 169 D HN 0.544 nan 8.370 nan 0.000 0.444 170 R N 0.249 120.770 120.500 0.036 0.000 2.837 170 R HA 0.430 4.766 4.340 -0.005 0.000 0.271 170 R C -0.186 176.082 176.300 -0.053 0.000 0.993 170 R CA -0.999 55.090 56.100 -0.019 0.000 0.931 170 R CB 1.488 31.770 30.300 -0.030 0.000 1.206 170 R HN 0.492 nan 8.270 nan 0.000 0.474 171 L N 3.080 124.236 121.223 -0.112 0.000 2.467 171 L HA 0.219 4.556 4.340 -0.005 0.000 0.270 171 L C -1.549 175.242 176.870 -0.132 0.000 1.205 171 L CA -1.502 53.232 54.840 -0.177 0.000 0.828 171 L CB 0.190 42.089 42.059 -0.266 0.000 1.101 171 L HN 0.259 nan 8.230 nan 0.000 0.479 172 P HA -0.035 nan 4.420 nan 0.000 0.265 172 P C 0.806 178.048 177.300 -0.097 0.000 1.193 172 P CA 0.077 63.110 63.100 -0.112 0.000 0.765 172 P CB 0.393 32.032 31.700 -0.101 0.000 0.823 173 I N 0.676 121.196 120.570 -0.083 0.000 2.567 173 I HA -0.195 3.971 4.170 -0.005 0.000 0.257 173 I C 1.465 177.534 176.117 -0.080 0.000 1.184 173 I CA 1.086 62.343 61.300 -0.072 0.000 1.451 173 I CB -0.709 37.255 38.000 -0.060 0.000 1.089 173 I HN 0.179 nan 8.210 nan 0.000 0.441 174 E N 2.190 122.339 120.200 -0.086 0.000 2.265 174 E HA -0.117 4.229 4.350 -0.005 0.000 0.196 174 E C 2.118 178.651 176.600 -0.111 0.000 0.996 174 E CA 1.324 57.662 56.400 -0.103 0.000 0.832 174 E CB -0.821 28.825 29.700 -0.089 0.000 0.756 174 E HN 0.646 nan 8.360 nan 0.000 0.491 175 G N 0.806 109.568 108.800 -0.063 0.000 2.623 175 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.214 175 G HA3 -0.002 3.955 3.960 -0.005 0.000 0.214 175 G C 1.482 176.408 174.900 0.042 0.000 1.138 175 G CA 0.081 45.198 45.100 0.029 0.000 0.794 175 G HN 0.135 nan 8.290 nan 0.000 0.535 176 I N 0.383 120.931 120.570 -0.037 0.000 3.445 176 I HA 0.326 4.493 4.170 -0.005 0.000 0.288 176 I C 0.854 176.977 176.117 0.010 0.000 1.198 176 I CA 0.022 61.339 61.300 0.027 0.000 1.417 176 I CB -0.290 37.715 38.000 0.010 0.000 1.205 176 I HN -0.019 nan 8.210 nan 0.000 0.448 177 I N 2.060 122.571 120.570 -0.097 0.000 2.365 177 I HA 0.146 4.313 4.170 -0.005 0.000 0.291 177 I C -0.061 175.905 176.117 -0.252 0.000 1.004 177 I CA -0.083 61.177 61.300 -0.066 0.000 1.311 177 I CB 0.687 38.659 38.000 -0.047 0.000 1.401 177 I HN 0.071 nan 8.210 nan 0.000 0.491 178 H N 5.516 124.576 119.070 -0.017 0.000 2.547 178 H HA 0.337 4.890 4.556 -0.006 0.000 0.342 178 H C -0.910 174.447 175.328 0.047 0.000 1.048 178 H CA -0.714 55.337 56.048 0.005 0.000 1.204 178 H CB 1.602 31.307 29.762 -0.094 0.000 1.493 178 H HN 0.552 nan 8.280 nan 0.000 0.511 179 E N 3.175 123.493 120.200 0.197 0.000 2.152 179 E HA 0.023 4.370 4.350 -0.005 0.000 0.285 179 E C 0.127 176.828 176.600 0.169 0.000 1.043 179 E CA -0.264 56.220 56.400 0.140 0.000 0.839 179 E CB 0.911 30.659 29.700 0.081 0.000 1.069 179 E HN 0.598 nan 8.360 nan 0.000 0.399 180 E N 0.097 120.352 120.200 0.091 0.000 5.171 180 E HA -0.256 4.091 4.350 -0.005 0.000 0.184 180 E C 0.088 176.695 176.600 0.011 0.000 1.101 180 E CA 2.022 58.453 56.400 0.052 0.000 2.026 180 E CB -1.325 28.409 29.700 0.056 0.000 1.810 180 E HN 0.615 nan 8.360 nan 0.000 0.414 181 S N -1.319 114.356 115.700 -0.042 0.000 2.607 181 S HA 0.556 5.022 4.470 -0.005 0.000 0.273 181 S C -0.856 173.561 174.600 -0.304 0.000 1.148 181 S CA -0.857 57.251 58.200 -0.154 0.000 0.833 181 S CB 1.765 64.852 63.200 -0.188 0.000 1.130 181 S HN 0.184 nan 8.310 nan 0.000 0.470 182 Y N 1.805 121.887 120.300 -0.363 0.000 2.496 182 Y HA 0.292 4.839 4.550 -0.005 0.000 0.334 182 Y C -0.026 175.642 175.900 -0.387 0.000 1.080 182 Y CA 0.597 58.449 58.100 -0.413 0.000 1.355 182 Y CB 0.155 38.386 38.460 -0.383 0.000 1.193 182 Y HN 0.779 nan 8.280 nan 0.000 0.523 183 H N 4.105 123.137 119.070 -0.064 0.000 2.685 183 H HA 0.155 4.708 4.556 -0.006 0.000 0.286 183 H C -0.300 174.801 175.328 -0.379 0.000 1.102 183 H CA -0.832 55.138 56.048 -0.131 0.000 1.254 183 H CB 0.345 30.023 29.762 -0.140 0.000 1.397 183 H HN 0.629 nan 8.280 nan 0.000 0.473 184 D N 1.749 122.120 120.400 -0.048 0.000 2.390 184 D HA -0.077 4.560 4.640 -0.005 0.000 0.236 184 D C -0.543 175.645 176.300 -0.187 0.000 1.189 184 D CA 0.181 54.177 54.000 -0.007 0.000 0.887 184 D CB 0.566 41.471 40.800 0.174 0.000 1.198 184 D HN 0.379 nan 8.370 nan 0.000 0.444 185 Y N 0.749 121.144 120.300 0.159 0.000 2.327 185 Y HA 0.228 4.774 4.550 -0.006 0.000 0.336 185 Y C 1.269 177.222 175.900 0.088 0.000 1.035 185 Y CA -0.689 57.476 58.100 0.109 0.000 1.165 185 Y CB 0.801 39.334 38.460 0.122 0.000 1.181 185 Y HN 0.184 nan 8.280 nan 0.000 0.494 186 T N -1.344 113.319 114.554 0.181 0.000 2.824 186 T HA 0.493 4.840 4.350 -0.005 0.000 0.277 186 T C 1.343 176.120 174.700 0.129 0.000 0.975 186 T CA -0.316 61.859 62.100 0.124 0.000 0.966 186 T CB 1.325 70.241 68.868 0.079 0.000 1.054 186 T HN 0.707 nan 8.240 nan 0.000 0.533 187 A N -0.332 122.541 122.820 0.088 0.000 1.933 187 A HA -0.045 4.271 4.320 -0.005 0.000 0.218 187 A C 2.281 179.911 177.584 0.077 0.000 1.175 187 A CA 1.778 53.858 52.037 0.072 0.000 0.628 187 A CB -1.116 17.913 19.000 0.048 0.000 0.814 187 A HN 1.029 nan 8.150 nan 0.000 0.444 188 E N -0.122 120.121 120.200 0.071 0.000 2.072 188 E HA -0.223 4.123 4.350 -0.005 0.000 0.191 188 E C 1.217 177.868 176.600 0.085 0.000 0.985 188 E CA 1.258 57.697 56.400 0.064 0.000 0.801 188 E CB -0.118 29.610 29.700 0.047 0.000 0.750 188 E HN 0.538 nan 8.360 nan 0.000 0.452 189 D N 0.826 121.292 120.400 0.110 0.000 2.092 189 D HA -0.189 4.448 4.640 -0.005 0.000 0.193 189 D C 2.012 178.423 176.300 0.186 0.000 0.994 189 D CA 0.900 54.992 54.000 0.153 0.000 0.828 189 D CB -0.222 40.713 40.800 0.225 0.000 0.963 189 D HN 0.239 nan 8.370 nan 0.000 0.450 190 I N 1.680 122.366 120.570 0.194 0.000 2.163 190 I HA -0.235 3.931 4.170 -0.005 0.000 0.243 190 I C 1.957 178.198 176.117 0.206 0.000 1.085 190 I CA 1.138 62.557 61.300 0.198 0.000 1.347 190 I CB -1.059 36.992 38.000 0.084 0.000 1.044 190 I HN 0.033 nan 8.210 nan 0.000 0.408 191 N N 0.500 119.278 118.700 0.129 0.000 2.120 191 N HA -0.203 4.534 4.740 -0.005 0.000 0.188 191 N C 1.985 177.568 175.510 0.122 0.000 1.024 191 N CA 1.034 54.151 53.050 0.112 0.000 0.852 191 N CB -0.407 38.123 38.487 0.072 0.000 1.003 191 N HN 0.395 nan 8.380 nan 0.000 0.424 192 R N 0.976 121.538 120.500 0.104 0.000 2.070 192 R HA 0.008 4.345 4.340 -0.005 0.000 0.233 192 R C 2.257 178.600 176.300 0.072 0.000 1.137 192 R CA 0.889 57.035 56.100 0.077 0.000 0.945 192 R CB -0.261 30.072 30.300 0.056 0.000 0.845 192 R HN 0.143 nan 8.270 nan 0.000 0.430 193 L N -0.654 120.616 121.223 0.079 0.000 2.083 193 L HA -0.185 4.152 4.340 -0.005 0.000 0.209 193 L C 1.684 178.483 176.870 -0.117 0.000 1.083 193 L CA 1.331 56.155 54.840 -0.027 0.000 0.752 193 L CB -0.308 41.724 42.059 -0.045 0.000 0.899 193 L HN 0.273 nan 8.230 nan 0.000 0.433 194 Y N -1.092 119.224 120.300 0.027 0.000 2.457 194 Y HA 0.205 4.752 4.550 -0.005 0.000 0.263 194 Y C 2.254 178.184 175.900 0.050 0.000 1.164 194 Y CA 0.206 58.325 58.100 0.031 0.000 1.274 194 Y CB -0.277 38.186 38.460 0.005 0.000 1.097 194 Y HN 0.052 nan 8.280 nan 0.000 0.523 195 A N 0.007 122.927 122.820 0.166 0.000 1.865 195 A HA -0.300 4.017 4.320 -0.005 0.000 0.217 195 A C 1.955 179.615 177.584 0.126 0.000 1.191 195 A CA 2.054 54.169 52.037 0.129 0.000 0.623 195 A CB -1.185 17.879 19.000 0.106 0.000 0.826 195 A HN 0.586 nan 8.150 nan 0.000 0.444 196 Y N 0.506 120.819 120.300 0.021 0.000 2.163 196 Y HA -0.193 4.353 4.550 -0.006 0.000 0.288 196 Y C 2.393 178.307 175.900 0.023 0.000 1.136 196 Y CA 2.362 60.468 58.100 0.010 0.000 1.147 196 Y CB -0.294 38.157 38.460 -0.015 0.000 0.987 196 Y HN 0.329 nan 8.280 nan 0.000 0.509 197 K N 0.428 120.854 120.400 0.043 0.000 2.044 197 K HA -0.267 4.050 4.320 -0.005 0.000 0.210 197 K C 1.868 178.449 176.600 -0.032 0.000 1.049 197 K CA 2.291 58.572 56.287 -0.010 0.000 0.927 197 K CB -0.256 32.309 32.500 0.108 0.000 0.713 197 K HN 0.504 nan 8.250 nan 0.000 0.443 198 E N -0.050 120.172 120.200 0.036 0.000 2.268 198 E HA -0.115 4.232 4.350 -0.005 0.000 0.195 198 E C 1.838 178.425 176.600 -0.021 0.000 0.995 198 E CA 1.177 57.600 56.400 0.039 0.000 0.836 198 E CB 0.079 29.824 29.700 0.075 0.000 0.763 198 E HN 0.452 nan 8.360 nan 0.000 0.491 199 S N 0.354 116.000 115.700 -0.090 0.000 2.522 199 S HA 0.006 4.472 4.470 -0.005 0.000 0.227 199 S C 0.918 175.428 174.600 -0.151 0.000 0.986 199 S CA -0.058 58.077 58.200 -0.109 0.000 0.929 199 S CB -0.234 62.893 63.200 -0.122 0.000 0.769 199 S HN 0.053 nan 8.310 nan 0.000 0.529 200 L N 2.013 123.115 121.223 -0.202 0.000 2.367 200 L HA 0.284 4.621 4.340 -0.005 0.000 0.275 200 L C -1.564 175.262 176.870 -0.072 0.000 1.129 200 L CA -1.958 52.776 54.840 -0.178 0.000 0.839 200 L CB 0.585 42.518 42.059 -0.210 0.000 1.133 200 L HN 0.015 nan 8.230 nan 0.000 0.453 201 P HA -0.177 nan 4.420 nan 0.000 0.217 201 P C 0.893 178.194 177.300 0.002 0.000 1.148 201 P CA 1.128 64.218 63.100 -0.017 0.000 0.828 201 P CB 0.308 32.000 31.700 -0.014 0.000 0.783 202 E N -0.847 119.348 120.200 -0.008 0.000 2.110 202 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 202 E C 1.786 178.413 176.600 0.045 0.000 0.988 202 E CA 1.032 57.433 56.400 0.002 0.000 0.804 202 E CB -0.813 28.868 29.700 -0.030 0.000 0.745 202 E HN 0.270 nan 8.360 nan 0.000 0.458 203 N N 0.413 119.144 118.700 0.053 0.000 2.300 203 N HA -0.033 4.704 4.740 -0.005 0.000 0.179 203 N C 1.301 176.910 175.510 0.165 0.000 1.016 203 N CA 0.705 53.843 53.050 0.146 0.000 0.876 203 N CB 0.066 38.628 38.487 0.124 0.000 0.979 203 N HN 0.150 nan 8.380 nan 0.000 0.432 204 K N 0.476 120.928 120.400 0.086 0.000 2.097 204 K HA -0.057 4.260 4.320 -0.005 0.000 0.205 204 K C 1.814 178.454 176.600 0.066 0.000 1.050 204 K CA 0.525 56.850 56.287 0.062 0.000 0.938 204 K CB -0.102 32.415 32.500 0.028 0.000 0.718 204 K HN 0.017 nan 8.250 nan 0.000 0.442 205 L N 0.669 121.939 121.223 0.079 0.000 2.027 205 L HA -0.119 4.218 4.340 -0.005 0.000 0.206 205 L C 2.043 178.984 176.870 0.118 0.000 1.074 205 L CA 1.480 56.365 54.840 0.075 0.000 0.745 205 L CB -0.637 41.462 42.059 0.067 0.000 0.898 205 L HN 0.039 nan 8.230 nan 0.000 0.433 206 F N 0.121 120.055 119.950 -0.027 0.000 2.154 206 F HA -0.259 4.266 4.527 -0.004 0.000 0.301 206 F C 2.207 177.977 175.800 -0.050 0.000 1.087 206 F CA 1.765 59.737 58.000 -0.046 0.000 1.274 206 F CB -0.341 38.636 39.000 -0.039 0.000 1.009 206 F HN 0.117 nan 8.300 nan 0.000 0.485 207 I N -0.324 120.227 120.570 -0.031 0.000 2.202 207 I HA -0.244 3.923 4.170 -0.005 0.000 0.242 207 I C 2.544 178.595 176.117 -0.111 0.000 1.091 207 I CA 1.642 62.873 61.300 -0.115 0.000 1.368 207 I CB -0.635 37.355 38.000 -0.017 0.000 1.058 207 I HN 0.159 nan 8.210 nan 0.000 0.410 208 E N 1.539 121.708 120.200 -0.052 0.000 2.072 208 E HA -0.262 4.085 4.350 -0.005 0.000 0.191 208 E C 1.856 178.420 176.600 -0.060 0.000 0.985 208 E CA 1.467 57.841 56.400 -0.044 0.000 0.801 208 E CB 0.009 29.700 29.700 -0.016 0.000 0.750 208 E HN 0.629 nan 8.360 nan 0.000 0.452 209 E N -0.512 119.652 120.200 -0.060 0.000 2.516 209 E HA -0.077 4.270 4.350 -0.005 0.000 0.199 209 E C 0.937 177.467 176.600 -0.116 0.000 1.069 209 E CA 0.402 56.765 56.400 -0.062 0.000 0.876 209 E CB -0.004 29.684 29.700 -0.020 0.000 0.843 209 E HN 0.129 nan 8.360 nan 0.000 0.530 210 N N 0.665 119.258 118.700 -0.178 0.000 2.177 210 N HA 0.003 4.740 4.740 -0.005 0.000 0.218 210 N C -0.599 174.818 175.510 -0.156 0.000 1.182 210 N CA 0.105 53.027 53.050 -0.214 0.000 0.882 210 N CB 0.817 39.080 38.487 -0.373 0.000 1.052 210 N HN 0.028 nan 8.380 nan 0.000 0.519 211 Q N 0.227 119.957 119.800 -0.116 0.000 2.468 211 Q HA -0.160 4.177 4.340 -0.005 0.000 0.289 211 Q C -0.704 175.247 176.000 -0.083 0.000 1.299 211 Q CA 1.029 56.782 55.803 -0.083 0.000 0.838 211 Q CB -1.148 27.550 28.738 -0.067 0.000 1.195 211 Q HN 0.171 nan 8.270 nan 0.000 0.456 212 K N -0.385 119.957 120.400 -0.097 0.000 2.280 212 K HA 0.441 4.758 4.320 -0.005 0.000 0.234 212 K C 0.747 177.315 176.600 -0.054 0.000 1.028 212 K CA -0.633 55.605 56.287 -0.082 0.000 0.882 212 K CB 0.786 33.219 32.500 -0.113 0.000 1.194 212 K HN 0.145 nan 8.250 nan 0.000 0.458 213 E N 0.017 120.195 120.200 -0.037 0.000 2.330 213 E HA 0.009 4.356 4.350 -0.005 0.000 0.200 213 E C -0.006 176.589 176.600 -0.009 0.000 0.922 213 E CA 0.334 56.721 56.400 -0.021 0.000 0.935 213 E CB 0.881 30.572 29.700 -0.015 0.000 0.917 213 E HN 0.719 nan 8.360 nan 0.000 0.491 214 T N -1.962 112.588 114.554 -0.007 0.000 2.916 214 T HA 0.255 4.602 4.350 -0.005 0.000 0.292 214 T C 0.626 175.348 174.700 0.037 0.000 1.055 214 T CA -0.817 61.292 62.100 0.014 0.000 1.009 214 T CB 1.895 70.768 68.868 0.008 0.000 1.118 214 T HN -0.077 nan 8.240 nan 0.000 0.497 215 L N 1.748 123.023 121.223 0.086 0.000 2.056 215 L HA 0.248 4.584 4.340 -0.005 0.000 0.207 215 L C -0.981 176.059 176.870 0.284 0.000 1.078 215 L CA 1.421 56.378 54.840 0.195 0.000 0.749 215 L CB -1.554 40.659 42.059 0.257 0.000 0.901 215 L HN 0.540 nan 8.230 nan 0.000 0.433 216 P HA -0.188 nan 4.420 nan 0.000 0.218 216 P C 1.432 178.847 177.300 0.191 0.000 1.148 216 P CA 1.366 64.574 63.100 0.181 0.000 0.822 216 P CB -0.043 31.663 31.700 0.011 0.000 0.784 217 Q N -0.897 118.956 119.800 0.089 0.000 2.170 217 Q HA -0.100 4.237 4.340 -0.005 0.000 0.203 217 Q C 1.949 177.940 176.000 -0.015 0.000 0.976 217 Q CA 1.103 56.923 55.803 0.029 0.000 0.858 217 Q CB -0.545 28.185 28.738 -0.013 0.000 0.907 217 Q HN 0.148 nan 8.270 nan 0.000 0.433 218 V N -0.073 119.799 119.914 -0.070 0.000 2.358 218 V HA -0.226 3.890 4.120 -0.005 0.000 0.246 218 V C 1.698 177.647 176.094 -0.242 0.000 1.047 218 V CA 1.675 63.784 62.300 -0.318 0.000 1.035 218 V CB -0.554 30.819 31.823 -0.751 0.000 0.658 218 V HN 0.277 nan 8.190 nan 0.000 0.452 219 F N 1.304 121.270 119.950 0.027 0.000 2.163 219 F HA -0.156 4.367 4.527 -0.006 0.000 0.297 219 F C 2.819 178.684 175.800 0.109 0.000 1.094 219 F CA 1.816 59.900 58.000 0.141 0.000 1.290 219 F CB -1.062 38.080 39.000 0.238 0.000 1.017 219 F HN 0.282 nan 8.300 nan 0.000 0.483 220 T N -3.220 111.478 114.554 0.240 0.000 2.896 220 T HA -0.090 4.257 4.350 -0.005 0.000 0.263 220 T C 1.313 176.055 174.700 0.070 0.000 1.050 220 T CA 1.473 63.663 62.100 0.148 0.000 1.140 220 T CB -0.315 68.615 68.868 0.104 0.000 0.877 220 T HN 0.065 nan 8.240 nan 0.000 0.457 221 D N 0.351 120.760 120.400 0.015 0.000 2.355 221 D HA 0.211 4.848 4.640 -0.005 0.000 0.206 221 D C 1.976 178.235 176.300 -0.069 0.000 1.010 221 D CA 0.361 54.344 54.000 -0.027 0.000 0.875 221 D CB 0.519 41.290 40.800 -0.048 0.000 0.966 221 D HN 0.422 nan 8.370 nan 0.000 0.512 222 V N 0.014 119.858 119.914 -0.116 0.000 3.054 222 V HA 0.106 4.223 4.120 -0.005 0.000 0.227 222 V C 2.197 178.159 176.094 -0.221 0.000 1.252 222 V CA 0.028 62.224 62.300 -0.173 0.000 1.279 222 V CB 0.200 31.878 31.823 -0.241 0.000 1.118 222 V HN -0.102 nan 8.190 nan 0.000 0.504 223 R N 0.163 120.481 120.500 -0.302 0.000 2.055 223 R HA 0.024 4.361 4.340 -0.005 0.000 0.228 223 R C 0.157 176.066 176.300 -0.653 0.000 1.143 223 R CA 1.302 57.059 56.100 -0.571 0.000 0.945 223 R CB -0.269 29.581 30.300 -0.751 0.000 0.841 223 R HN 0.531 nan 8.270 nan 0.000 0.429 224 Y N 0.908 121.273 120.300 0.107 0.000 2.748 224 Y HA 0.187 4.733 4.550 -0.006 0.000 0.359 224 Y C 0.037 176.014 175.900 0.128 0.000 1.030 224 Y CA -1.007 57.188 58.100 0.158 0.000 1.169 224 Y CB 0.785 39.377 38.460 0.220 0.000 1.127 224 Y HN -0.034 nan 8.280 nan 0.000 0.644 225 T N -2.875 111.784 114.554 0.175 0.000 2.904 225 T HA 0.178 4.525 4.350 -0.005 0.000 0.290 225 T C 1.381 176.164 174.700 0.139 0.000 1.018 225 T CA -0.716 61.458 62.100 0.124 0.000 1.075 225 T CB 1.672 70.579 68.868 0.066 0.000 0.986 225 T HN 0.634 nan 8.240 nan 0.000 0.523 226 K N 1.184 121.648 120.400 0.106 0.000 2.063 226 K HA -0.192 4.125 4.320 -0.005 0.000 0.208 226 K C 2.261 178.923 176.600 0.103 0.000 1.048 226 K CA 1.646 57.990 56.287 0.096 0.000 0.928 226 K CB -0.197 32.345 32.500 0.070 0.000 0.713 226 K HN 0.754 nan 8.250 nan 0.000 0.442 227 K N 0.401 120.857 120.400 0.093 0.000 2.009 227 K HA -0.195 4.122 4.320 -0.005 0.000 0.210 227 K C 1.490 178.181 176.600 0.151 0.000 1.049 227 K CA 2.215 58.563 56.287 0.101 0.000 0.929 227 K CB -0.099 32.439 32.500 0.063 0.000 0.714 227 K HN 0.136 nan 8.250 nan 0.000 0.440 228 D N 0.550 121.039 120.400 0.148 0.000 2.117 228 D HA -0.130 4.507 4.640 -0.005 0.000 0.197 228 D C 1.731 178.186 176.300 0.258 0.000 0.987 228 D CA 0.925 55.053 54.000 0.213 0.000 0.829 228 D CB -0.419 40.508 40.800 0.211 0.000 0.961 228 D HN 0.259 nan 8.370 nan 0.000 0.460 229 N N 0.900 119.722 118.700 0.204 0.000 2.120 229 N HA -0.130 4.607 4.740 -0.005 0.000 0.188 229 N C 1.643 177.222 175.510 0.115 0.000 1.024 229 N CA 0.770 53.910 53.050 0.150 0.000 0.852 229 N CB -0.191 38.375 38.487 0.131 0.000 1.003 229 N HN 0.436 nan 8.380 nan 0.000 0.424 230 E N -0.308 119.970 120.200 0.130 0.000 2.072 230 E HA -0.066 4.281 4.350 -0.005 0.000 0.190 230 E C 0.619 177.291 176.600 0.120 0.000 0.982 230 E CA 0.107 56.568 56.400 0.101 0.000 0.803 230 E CB -0.065 29.693 29.700 0.097 0.000 0.755 230 E HN 0.212 nan 8.360 nan 0.000 0.453 234 E N 2.396 122.523 120.200 -0.122 0.000 2.106 234 E HA -0.008 4.339 4.350 -0.005 0.000 0.192 234 E C 1.648 178.135 176.600 -0.188 0.000 0.984 234 E CA 1.103 57.408 56.400 -0.158 0.000 0.806 234 E CB -0.445 29.134 29.700 -0.202 0.000 0.750 234 E HN 0.467 nan 8.360 nan 0.000 0.458 235 N N 0.762 119.310 118.700 -0.254 0.000 2.120 235 N HA -0.151 4.586 4.740 -0.005 0.000 0.188 235 N C 1.752 177.227 175.510 -0.058 0.000 1.024 235 N CA 0.588 53.525 53.050 -0.189 0.000 0.852 235 N CB -0.202 38.188 38.487 -0.162 0.000 1.003 235 N HN 0.041 nan 8.380 nan 0.000 0.424 236 L N 0.560 121.758 121.223 -0.041 0.000 2.017 236 L HA -0.005 4.332 4.340 -0.005 0.000 0.208 236 L C 1.979 178.819 176.870 -0.049 0.000 1.073 236 L CA 1.426 56.267 54.840 0.003 0.000 0.745 236 L CB -0.628 41.412 42.059 -0.031 0.000 0.894 236 L HN 0.286 nan 8.230 nan 0.000 0.432 237 L N -1.199 119.976 121.223 -0.079 0.000 2.083 237 L HA -0.265 4.072 4.340 -0.005 0.000 0.209 237 L C 2.635 179.477 176.870 -0.048 0.000 1.083 237 L CA 1.322 56.112 54.840 -0.083 0.000 0.752 237 L CB -0.783 41.231 42.059 -0.074 0.000 0.899 237 L HN 0.098 nan 8.230 nan 0.000 0.433 238 K N -0.484 119.892 120.400 -0.040 0.000 2.025 238 K HA -0.076 4.241 4.320 -0.005 0.000 0.207 238 K C 1.962 178.576 176.600 0.025 0.000 1.049 238 K CA 1.257 57.532 56.287 -0.020 0.000 0.933 238 K CB -0.745 31.730 32.500 -0.042 0.000 0.714 238 K HN 0.222 nan 8.250 nan 0.000 0.438 239 V N 1.233 121.187 119.914 0.067 0.000 2.548 239 V HA -0.099 4.018 4.120 -0.005 0.000 0.249 239 V C 2.219 178.480 176.094 0.278 0.000 1.055 239 V CA 1.423 63.816 62.300 0.155 0.000 1.065 239 V CB -0.652 31.267 31.823 0.161 0.000 0.681 239 V HN 0.261 nan 8.190 nan 0.000 0.462 240 L N -0.064 121.258 121.223 0.165 0.000 2.017 240 L HA -0.193 4.144 4.340 -0.005 0.000 0.208 240 L C 2.764 179.687 176.870 0.088 0.000 1.073 240 L CA 2.014 56.862 54.840 0.012 0.000 0.745 240 L CB -0.573 41.278 42.059 -0.348 0.000 0.894 240 L HN 0.255 nan 8.230 nan 0.000 0.432 241 R N 0.157 120.681 120.500 0.040 0.000 2.096 241 R HA -0.208 4.128 4.340 -0.005 0.000 0.235 241 R C 2.415 178.741 176.300 0.043 0.000 1.127 241 R CA 1.455 57.575 56.100 0.032 0.000 0.968 241 R CB -0.073 30.231 30.300 0.008 0.000 0.861 241 R HN 0.103 nan 8.270 nan 0.000 0.440 242 R N 0.062 120.597 120.500 0.060 0.000 2.096 242 R HA -0.056 4.280 4.340 -0.005 0.000 0.235 242 R C 1.789 178.125 176.300 0.060 0.000 1.127 242 R CA 1.461 57.591 56.100 0.050 0.000 0.968 242 R CB 0.117 30.449 30.300 0.053 0.000 0.861 242 R HN 0.254 nan 8.270 nan 0.000 0.440 243 Q N -1.088 118.784 119.800 0.121 0.000 2.403 243 Q HA 0.184 4.521 4.340 -0.005 0.000 0.203 243 Q C 0.799 176.770 176.000 -0.048 0.000 0.932 243 Q CA 0.840 56.714 55.803 0.117 0.000 0.945 243 Q CB 1.157 30.109 28.738 0.356 0.000 1.045 243 Q HN 0.571 nan 8.270 nan 0.000 0.511 244 G N 0.260 109.037 108.800 -0.038 0.000 2.176 244 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.253 244 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.253 244 G C -0.017 174.794 174.900 -0.149 0.000 0.979 244 G CA -0.089 44.939 45.100 -0.121 0.000 0.641 244 G HN 0.253 nan 8.290 nan 0.000 0.530 247 D N 0.000 120.402 120.400 0.004 0.000 6.856 247 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 247 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 247 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683