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 1twx_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRKGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.148 176.117 0.051 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 5.983 125.935 119.914 0.063 0.000 2.350 17 V HA 0.431 4.560 4.120 0.015 0.000 0.276 17 V C 0.735 176.863 176.094 0.058 0.000 1.028 17 V CA -0.136 62.197 62.300 0.056 0.000 0.860 17 V CB 0.963 32.820 31.823 0.057 0.000 0.990 17 V HN 0.864 nan 8.190 nan 0.000 0.453 18 E N 2.421 122.646 120.200 0.042 0.000 2.497 18 E HA -0.147 4.212 4.350 0.015 0.000 0.273 18 E C 0.472 177.097 176.600 0.041 0.000 1.045 18 E CA 0.806 57.227 56.400 0.035 0.000 0.797 18 E CB -1.009 28.711 29.700 0.034 0.000 1.352 18 E HN 0.961 nan 8.360 nan 0.000 0.399 19 G N -0.174 108.648 108.800 0.036 0.000 2.940 19 G HA2 0.766 4.735 3.960 0.015 0.000 0.164 19 G HA3 0.766 4.735 3.960 0.015 0.000 0.164 19 G C -0.154 174.758 174.900 0.019 0.000 1.326 19 G CA 0.431 45.550 45.100 0.032 0.000 1.020 19 G HN 0.360 nan 8.290 nan 0.000 0.586 20 S N -1.124 114.581 115.700 0.009 0.000 2.625 20 S HA 0.491 4.970 4.470 0.015 0.000 0.271 20 S C -2.028 172.568 174.600 -0.007 0.000 1.161 20 S CA -0.906 57.297 58.200 0.006 0.000 0.820 20 S CB 1.875 65.083 63.200 0.013 0.000 1.137 20 S HN 0.350 nan 8.310 nan 0.000 0.470 21 D N 1.733 122.134 120.400 0.001 0.000 2.390 21 D HA 0.509 5.158 4.640 0.015 0.000 0.249 21 D C 0.413 176.723 176.300 0.016 0.000 1.144 21 D CA 0.272 54.272 54.000 -0.001 0.000 0.880 21 D CB 0.764 41.583 40.800 0.031 0.000 1.182 21 D HN 0.863 nan 8.370 nan 0.000 0.451 22 A N 2.701 125.518 122.820 -0.005 0.000 2.546 22 A HA 0.052 4.381 4.320 0.015 0.000 0.243 22 A C 0.693 178.361 177.584 0.139 0.000 1.063 22 A CA -0.078 51.971 52.037 0.019 0.000 0.757 22 A CB -0.028 18.948 19.000 -0.040 0.000 0.991 22 A HN 0.613 nan 8.150 nan 0.000 0.503 23 E N 1.876 122.094 120.200 0.029 0.000 2.392 23 E HA 0.215 4.574 4.350 0.015 0.000 0.259 23 E C -0.113 176.450 176.600 -0.062 0.000 1.108 23 E CA -0.687 55.711 56.400 -0.003 0.000 0.916 23 E CB 0.354 30.034 29.700 -0.033 0.000 0.989 23 E HN 0.525 nan 8.360 nan 0.000 0.432 24 I N 3.158 123.641 120.570 -0.146 0.000 2.752 24 I HA -0.024 4.155 4.170 0.015 0.000 0.289 24 I C 1.576 177.622 176.117 -0.117 0.000 1.197 24 I CA 1.502 62.667 61.300 -0.224 0.000 1.432 24 I CB -0.397 37.490 38.000 -0.190 0.000 1.359 24 I HN 0.946 nan 8.210 nan 0.000 0.571 25 G N 5.589 114.343 108.800 -0.078 0.000 2.196 25 G HA2 -0.396 3.573 3.960 0.015 0.000 0.268 25 G HA3 -0.396 3.573 3.960 0.015 0.000 0.268 25 G C 1.137 175.870 174.900 -0.278 0.000 0.975 25 G CA 0.787 45.812 45.100 -0.125 0.000 0.648 25 G HN 0.638 nan 8.290 nan 0.000 0.538 26 M N 0.097 119.545 119.600 -0.254 0.000 2.144 26 M HA 0.024 4.513 4.480 0.015 0.000 0.260 26 M C 0.931 176.865 176.300 -0.609 0.000 1.067 26 M CA 2.216 57.314 55.300 -0.338 0.000 1.095 26 M CB 0.072 32.541 32.600 -0.217 0.000 1.365 26 M HN 0.171 nan 8.290 nan 0.000 0.406 27 S N 0.682 116.002 115.700 -0.633 0.000 2.112 27 S HA 0.294 4.773 4.470 0.015 0.000 0.151 27 S C -1.940 172.075 174.600 -0.975 0.000 1.723 27 S CA -1.067 56.507 58.200 -1.043 0.000 1.263 27 S CB 0.987 63.823 63.200 -0.607 0.000 1.194 27 S HN 0.328 nan 8.310 nan 0.000 0.419 28 P HA -0.031 nan 4.420 nan 0.000 0.231 28 P C 0.452 177.601 177.300 -0.251 0.000 1.158 28 P CA 0.624 63.437 63.100 -0.477 0.000 0.763 28 P CB -0.199 31.280 31.700 -0.368 0.000 0.805 29 W N -1.004 120.289 121.300 -0.011 0.000 3.177 29 W HA 0.433 5.102 4.660 0.015 0.000 0.309 29 W C 0.617 177.162 176.519 0.044 0.000 1.224 29 W CA -0.656 56.696 57.345 0.012 0.000 1.718 29 W CB -1.351 28.099 29.460 -0.017 0.000 1.078 29 W HN -0.170 nan 8.180 nan 0.000 0.618 30 Q N 2.328 122.191 119.800 0.106 0.000 2.311 30 Q HA 0.348 4.697 4.340 0.015 0.000 0.272 30 Q C -0.830 175.309 176.000 0.233 0.000 1.012 30 Q CA 0.236 56.130 55.803 0.153 0.000 0.891 30 Q CB 1.008 29.722 28.738 -0.041 0.000 1.201 30 Q HN 0.104 nan 8.270 nan 0.000 0.391 31 V N 5.879 125.958 119.914 0.275 0.000 2.588 31 V HA 0.361 4.490 4.120 0.015 0.000 0.304 31 V C -0.365 175.938 176.094 0.349 0.000 1.042 31 V CA -0.817 61.653 62.300 0.284 0.000 0.877 31 V CB 1.681 33.637 31.823 0.222 0.000 0.996 31 V HN 0.966 nan 8.190 nan 0.000 0.425 32 M N 5.635 125.434 119.600 0.331 0.000 2.108 32 M HA 0.484 4.973 4.480 0.015 0.000 0.354 32 M C -1.016 175.405 176.300 0.201 0.000 1.229 32 M CA -0.408 55.064 55.300 0.288 0.000 1.081 32 M CB 0.783 33.360 32.600 -0.039 0.000 1.606 32 M HN 0.643 nan 8.290 nan 0.000 0.467 33 L N 6.021 127.371 121.223 0.211 0.000 2.315 33 L HA 0.307 4.656 4.340 0.015 0.000 0.283 33 L C -1.417 175.582 176.870 0.214 0.000 1.089 33 L CA -0.110 54.836 54.840 0.177 0.000 0.833 33 L CB 0.291 42.427 42.059 0.129 0.000 1.170 33 L HN 0.718 nan 8.230 nan 0.000 0.442 34 F N 5.132 125.092 119.950 0.017 0.000 2.450 34 F HA 0.483 5.019 4.527 0.015 0.000 0.332 34 F C 0.513 176.313 175.800 -0.000 0.000 1.093 34 F CA -0.503 57.495 58.000 -0.003 0.000 1.003 34 F CB 1.345 40.335 39.000 -0.017 0.000 1.151 34 F HN 0.456 nan 8.300 nan 0.000 0.474 35 R N 1.263 121.452 120.500 -0.519 0.000 2.523 35 R HA 0.419 4.768 4.340 0.015 0.000 0.223 35 R C -0.460 175.647 176.300 -0.321 0.000 1.280 35 R CA -0.611 55.284 56.100 -0.342 0.000 1.047 35 R CB 0.925 31.024 30.300 -0.334 0.000 1.650 35 R HN 0.627 nan 8.270 nan 0.000 0.545 36 S N 1.478 117.138 115.700 -0.066 0.000 2.488 36 S HA 0.221 4.700 4.470 0.015 0.000 0.278 36 S C -1.936 172.619 174.600 -0.074 0.000 1.259 36 S CA -1.385 56.778 58.200 -0.063 0.000 1.061 36 S CB 0.374 63.554 63.200 -0.034 0.000 0.910 36 S HN 0.377 nan 8.310 nan 0.000 0.491 37 P HA 0.177 nan 4.420 nan 0.000 0.278 37 P C -0.948 176.250 177.300 -0.169 0.000 1.238 37 P CA -0.541 62.504 63.100 -0.091 0.000 0.794 37 P CB 0.470 32.126 31.700 -0.073 0.000 0.955 38 Q N 1.830 121.542 119.800 -0.148 0.000 2.263 38 Q HA 0.111 4.460 4.340 0.015 0.000 0.289 38 Q C 0.337 176.063 176.000 -0.458 0.000 1.061 38 Q CA 0.783 56.407 55.803 -0.298 0.000 0.927 38 Q CB 0.156 28.946 28.738 0.088 0.000 1.154 38 Q HN 0.542 nan 8.270 nan 0.000 0.378 39 E N 0.949 120.534 120.200 -1.026 0.000 2.417 39 E HA 0.311 4.670 4.350 0.015 0.000 0.280 39 E C -1.692 174.541 176.600 -0.611 0.000 1.112 39 E CA -1.011 55.041 56.400 -0.580 0.000 0.863 39 E CB 0.425 29.966 29.700 -0.265 0.000 1.346 39 E HN 0.300 nan 8.360 nan 0.000 0.443 40 L N 1.955 123.097 121.223 -0.135 0.000 2.278 40 L HA 0.238 4.587 4.340 0.015 0.000 0.287 40 L C -0.444 176.430 176.870 0.007 0.000 1.072 40 L CA -0.239 54.622 54.840 0.036 0.000 0.819 40 L CB 0.757 42.884 42.059 0.114 0.000 1.176 40 L HN 0.755 nan 8.230 nan 0.000 0.435 41 L N 4.630 125.865 121.223 0.019 0.000 2.189 41 L HA 0.272 4.621 4.340 0.015 0.000 0.199 41 L C 0.562 177.476 176.870 0.075 0.000 1.074 41 L CA 0.927 55.781 54.840 0.024 0.000 0.783 41 L CB -0.212 41.850 42.059 0.004 0.000 0.955 41 L HN 0.748 nan 8.230 nan 0.000 0.460 42 c N -3.205 115.461 118.600 0.109 0.000 3.276 42 c HA 0.730 5.309 4.570 0.015 0.000 0.370 42 c C 0.224 174.431 174.090 0.195 0.000 1.624 42 c CA -0.746 55.662 56.329 0.132 0.000 1.179 42 c CB 0.996 43.551 42.510 0.075 0.000 1.909 42 c HN 0.410 nan 8.230 nan 0.000 0.434 43 G N -0.356 108.560 108.800 0.193 0.000 2.568 43 G HA2 0.921 4.890 3.960 0.015 0.000 0.313 43 G HA3 0.921 4.890 3.960 0.015 0.000 0.313 43 G C -0.935 174.077 174.900 0.188 0.000 1.227 43 G CA 0.360 45.603 45.100 0.237 0.000 0.979 43 G HN 1.518 nan 8.290 nan 0.000 0.486 44 A N -0.464 122.479 122.820 0.206 0.000 2.524 44 A HA 0.917 5.246 4.320 0.015 0.000 0.303 44 A C -0.399 177.311 177.584 0.210 0.000 1.195 44 A CA 0.142 52.291 52.037 0.187 0.000 0.651 44 A CB 1.107 20.212 19.000 0.175 0.000 1.323 44 A HN 2.103 nan 8.150 nan 0.000 0.479 45 S N -0.421 115.403 115.700 0.206 0.000 2.549 45 S HA 0.716 5.195 4.470 0.015 0.000 0.280 45 S C -1.049 173.682 174.600 0.218 0.000 1.109 45 S CA -0.626 57.711 58.200 0.229 0.000 0.905 45 S CB 1.465 64.778 63.200 0.188 0.000 1.081 45 S HN 1.073 nan 8.310 nan 0.000 0.477 46 L N 3.500 124.871 121.223 0.246 0.000 2.265 46 L HA 0.500 4.849 4.340 0.015 0.000 0.288 46 L C 0.185 177.156 176.870 0.167 0.000 1.058 46 L CA -0.643 54.328 54.840 0.220 0.000 0.809 46 L CB 1.008 43.206 42.059 0.232 0.000 1.179 46 L HN 0.972 nan 8.230 nan 0.000 0.429 47 I N 1.407 122.075 120.570 0.164 0.000 4.009 47 I HA 0.317 4.496 4.170 0.015 0.000 0.331 47 I C -0.089 176.103 176.117 0.125 0.000 1.462 47 I CA -0.192 61.171 61.300 0.105 0.000 1.117 47 I CB 0.420 38.475 38.000 0.091 0.000 1.091 47 I HN 0.547 nan 8.210 nan 0.000 0.410 48 S N 0.223 116.041 115.700 0.197 0.000 2.758 48 S HA -0.024 4.455 4.470 0.015 0.000 0.278 48 S C -0.007 174.818 174.600 0.374 0.000 0.905 48 S CA -0.156 58.214 58.200 0.283 0.000 0.960 48 S CB 0.088 63.449 63.200 0.268 0.000 1.211 48 S HN 0.327 nan 8.310 nan 0.000 0.462 49 D N 0.917 121.574 120.400 0.428 0.000 2.311 49 D HA -0.109 4.540 4.640 0.015 0.000 0.212 49 D C 1.323 177.681 176.300 0.096 0.000 0.972 49 D CA 0.937 55.051 54.000 0.191 0.000 0.887 49 D CB -0.131 40.589 40.800 -0.134 0.000 0.915 49 D HN 0.460 nan 8.370 nan 0.000 0.497 50 R N -1.516 119.059 120.500 0.125 0.000 2.344 50 R HA 0.173 4.522 4.340 0.015 0.000 0.209 50 R C -0.232 175.936 176.300 -0.221 0.000 0.886 50 R CA 0.038 56.102 56.100 -0.059 0.000 1.040 50 R CB 0.274 30.519 30.300 -0.092 0.000 1.114 50 R HN 0.193 nan 8.270 nan 0.000 0.547 51 W N 0.167 121.513 121.300 0.076 0.000 2.736 51 W HA 0.535 5.202 4.660 0.013 0.000 0.335 51 W C -0.508 176.062 176.519 0.085 0.000 1.059 51 W CA -0.642 56.742 57.345 0.066 0.000 1.226 51 W CB 1.536 31.011 29.460 0.024 0.000 1.416 51 W HN -0.425 nan 8.180 nan 0.000 0.505 52 V N 3.872 123.985 119.914 0.332 0.000 2.735 52 V HA 0.478 4.607 4.120 0.015 0.000 0.310 52 V C -1.034 175.214 176.094 0.258 0.000 1.061 52 V CA -1.099 61.352 62.300 0.251 0.000 0.913 52 V CB 1.799 33.737 31.823 0.191 0.000 1.005 52 V HN 0.378 nan 8.190 nan 0.000 0.428 53 L N 3.586 124.939 121.223 0.216 0.000 2.325 53 L HA 0.938 5.287 4.340 0.015 0.000 0.278 53 L C -0.147 176.829 176.870 0.177 0.000 1.023 53 L CA 0.832 55.792 54.840 0.201 0.000 0.811 53 L CB 1.956 44.120 42.059 0.175 0.000 1.249 53 L HN 0.842 nan 8.230 nan 0.000 0.431 54 T N 2.452 117.102 114.554 0.161 0.000 2.739 54 T HA 0.780 5.139 4.350 0.015 0.000 0.303 54 T C -1.256 173.481 174.700 0.062 0.000 1.389 54 T CA -0.025 62.141 62.100 0.109 0.000 1.001 54 T CB 1.143 70.062 68.868 0.085 0.000 1.436 54 T HN 0.967 nan 8.240 nan 0.000 0.500 55 A N 0.597 123.404 122.820 -0.022 0.000 2.322 55 A HA 0.715 5.044 4.320 0.015 0.000 0.269 55 A C 1.454 178.900 177.584 -0.231 0.000 1.094 55 A CA 0.361 52.333 52.037 -0.110 0.000 0.807 55 A CB 0.105 18.996 19.000 -0.182 0.000 1.047 55 A HN 1.164 nan 8.150 nan 0.000 0.487 56 A N 0.496 123.128 122.820 -0.314 0.000 1.970 56 A HA -0.056 4.273 4.320 0.015 0.000 0.216 56 A C 1.702 179.038 177.584 -0.413 0.000 1.170 56 A CA 1.431 53.175 52.037 -0.489 0.000 0.645 56 A CB -0.872 17.503 19.000 -1.041 0.000 0.816 56 A HN 1.047 nan 8.150 nan 0.000 0.447 57 H N -1.926 117.036 119.070 -0.179 0.000 2.559 57 H HA -0.023 4.541 4.556 0.015 0.000 0.273 57 H C 1.615 176.969 175.328 0.042 0.000 1.000 57 H CA 1.173 57.268 56.048 0.078 0.000 1.195 57 H CB -0.690 29.193 29.762 0.201 0.000 1.368 57 H HN 0.405 nan 8.280 nan 0.000 0.592 58 c N 1.175 119.540 118.600 -0.392 0.000 2.448 58 c HA 0.188 4.767 4.570 0.015 0.000 0.280 58 c C 1.454 175.508 174.090 -0.060 0.000 1.398 58 c CA -0.088 56.133 56.329 -0.180 0.000 1.774 58 c CB -0.678 41.721 42.510 -0.186 0.000 1.888 58 c HN 0.353 nan 8.230 nan 0.000 0.519 59 L N -0.393 120.793 121.223 -0.062 0.000 2.332 59 L HA 0.412 4.761 4.340 0.015 0.000 0.269 59 L C 0.178 177.043 176.870 -0.008 0.000 1.016 59 L CA -0.137 54.688 54.840 -0.025 0.000 0.809 59 L CB 0.807 42.855 42.059 -0.018 0.000 1.280 59 L HN -0.134 nan 8.230 nan 0.000 0.447 60 T N -0.392 114.148 114.554 -0.022 0.000 2.907 60 T HA 0.102 4.461 4.350 0.015 0.000 0.284 60 T C 1.046 175.733 174.700 -0.022 0.000 1.004 60 T CA -0.622 61.463 62.100 -0.025 0.000 1.063 60 T CB 1.365 70.219 68.868 -0.024 0.000 0.992 60 T HN 0.669 nan 8.240 nan 0.000 0.483 61 E N 1.962 122.146 120.200 -0.028 0.000 2.187 61 E HA -0.242 4.117 4.350 0.015 0.000 0.199 61 E C 0.955 177.547 176.600 -0.014 0.000 1.004 61 E CA 1.276 57.662 56.400 -0.023 0.000 0.813 61 E CB -0.324 29.354 29.700 -0.038 0.000 0.736 61 E HN 0.467 nan 8.360 nan 0.000 0.468 62 N N 0.966 119.656 118.700 -0.016 0.000 2.410 62 N HA -0.014 4.735 4.740 0.015 0.000 0.231 62 N C -0.332 175.172 175.510 -0.010 0.000 1.172 62 N CA 0.164 53.207 53.050 -0.011 0.000 0.849 62 N CB 0.196 38.675 38.487 -0.013 0.000 1.116 62 N HN 0.032 nan 8.380 nan 0.000 0.485 63 D N -1.222 119.172 120.400 -0.009 0.000 2.448 63 D HA 0.189 4.838 4.640 0.015 0.000 0.256 63 D C -0.607 175.688 176.300 -0.009 0.000 1.108 63 D CA 0.306 54.297 54.000 -0.014 0.000 0.848 63 D CB 0.732 41.519 40.800 -0.022 0.000 1.281 63 D HN 0.172 nan 8.370 nan 0.000 0.509 64 L N -0.965 120.263 121.223 0.008 0.000 2.409 64 L HA 0.649 4.998 4.340 0.015 0.000 0.255 64 L C -0.867 176.043 176.870 0.066 0.000 1.027 64 L CA -1.138 53.722 54.840 0.033 0.000 0.834 64 L CB 0.633 42.706 42.059 0.024 0.000 1.426 64 L HN -0.368 nan 8.230 nan 0.000 0.411 65 L N 0.556 121.853 121.223 0.123 0.000 2.260 65 L HA 0.933 5.282 4.340 0.015 0.000 0.265 65 L C -0.488 176.462 176.870 0.133 0.000 1.015 65 L CA -0.793 54.119 54.840 0.120 0.000 0.826 65 L CB 2.098 44.240 42.059 0.138 0.000 1.373 65 L HN 0.597 nan 8.230 nan 0.000 0.450 66 V N -1.386 118.586 119.914 0.096 0.000 2.482 66 V HA 0.642 4.771 4.120 0.015 0.000 0.295 66 V C -0.600 175.531 176.094 0.062 0.000 1.026 66 V CA -0.866 61.492 62.300 0.097 0.000 0.856 66 V CB 1.347 33.225 31.823 0.093 0.000 1.001 66 V HN 0.632 nan 8.190 nan 0.000 0.424 67 R N 5.283 125.805 120.500 0.037 0.000 2.198 67 R HA 0.715 5.064 4.340 0.015 0.000 0.339 67 R C -0.843 175.479 176.300 0.037 0.000 1.020 67 R CA -0.375 55.710 56.100 -0.026 0.000 0.864 67 R CB 1.470 31.669 30.300 -0.169 0.000 1.105 67 R HN 0.756 nan 8.270 nan 0.000 0.463 68 I N 0.715 121.319 120.570 0.057 0.000 2.460 68 I HA 0.364 4.543 4.170 0.015 0.000 0.298 68 I C 1.062 177.238 176.117 0.098 0.000 0.989 68 I CA -0.500 60.866 61.300 0.110 0.000 1.173 68 I CB 1.964 40.043 38.000 0.131 0.000 1.338 68 I HN 0.865 nan 8.210 nan 0.000 0.456 69 G N 3.427 112.310 108.800 0.138 0.000 2.160 69 G HA2 -0.220 3.749 3.960 0.015 0.000 0.244 69 G HA3 -0.220 3.749 3.960 0.015 0.000 0.244 69 G C 0.015 174.973 174.900 0.097 0.000 1.022 69 G CA -0.269 44.915 45.100 0.139 0.000 0.741 69 G HN 0.615 nan 8.290 nan 0.000 0.508 70 K N -1.632 118.856 120.400 0.147 0.000 2.090 70 K HA 0.654 4.983 4.320 0.015 0.000 0.249 70 K C 0.718 177.545 176.600 0.378 0.000 0.995 70 K CA -0.413 55.947 56.287 0.122 0.000 0.914 70 K CB 1.202 33.653 32.500 -0.082 0.000 1.057 70 K HN 0.313 nan 8.250 nan 0.000 0.462 71 H N -1.031 118.149 119.070 0.183 0.000 2.237 71 H HA 0.128 4.693 4.556 0.015 0.000 0.187 71 H C -0.183 175.336 175.328 0.317 0.000 0.879 71 H CA 0.103 56.316 56.048 0.275 0.000 0.932 71 H CB 0.501 30.306 29.762 0.072 0.000 1.159 71 H HN 0.423 nan 8.280 nan 0.000 0.388 72 S N 1.163 116.918 115.700 0.092 0.000 2.528 72 S HA 0.139 4.618 4.470 0.015 0.000 0.277 72 S C 1.431 175.894 174.600 -0.230 0.000 1.297 72 S CA -0.243 57.936 58.200 -0.035 0.000 1.052 72 S CB 0.758 63.933 63.200 -0.042 0.000 0.917 72 S HN 0.528 nan 8.310 nan 0.000 0.492 73 R N 2.629 122.981 120.500 -0.248 0.000 2.070 73 R HA -0.100 4.249 4.340 0.015 0.000 0.233 73 R C 1.869 177.948 176.300 -0.367 0.000 1.137 73 R CA 2.387 58.157 56.100 -0.549 0.000 0.945 73 R CB -0.766 29.442 30.300 -0.153 0.000 0.845 73 R HN 0.822 nan 8.270 nan 0.000 0.430 74 T N -1.253 113.198 114.554 -0.172 0.000 3.039 74 T HA 0.225 4.584 4.350 0.015 0.000 0.250 74 T C 0.732 175.379 174.700 -0.088 0.000 1.052 74 T CA -0.434 61.608 62.100 -0.098 0.000 1.125 74 T CB 0.056 68.906 68.868 -0.031 0.000 0.908 74 T HN -0.003 nan 8.240 nan 0.000 0.473 75 R N 1.364 121.809 120.500 -0.092 0.000 2.594 75 R HA 0.364 4.713 4.340 0.015 0.000 0.272 75 R C -0.051 176.197 176.300 -0.086 0.000 1.074 75 R CA -0.612 55.451 56.100 -0.061 0.000 1.105 75 R CB 0.052 30.319 30.300 -0.056 0.000 1.008 75 R HN 0.426 nan 8.270 nan 0.000 0.472 76 Y N 1.556 121.780 120.300 -0.126 0.000 2.488 76 Y HA 0.408 4.967 4.550 0.015 0.000 0.385 76 Y C 0.188 176.019 175.900 -0.116 0.000 1.371 76 Y CA -0.515 57.498 58.100 -0.144 0.000 1.712 76 Y CB 0.802 39.190 38.460 -0.119 0.000 1.715 76 Y HN 0.573 nan 8.280 nan 0.000 0.607 77 R N 1.013 121.090 120.500 -0.704 0.000 2.725 77 R HA 0.167 4.516 4.340 0.015 0.000 0.254 77 R C -1.074 175.103 176.300 -0.205 0.000 1.076 77 R CA 0.145 56.027 56.100 -0.363 0.000 0.940 77 R CB 0.399 30.712 30.300 0.023 0.000 1.260 77 R HN 1.014 nan 8.270 nan 0.000 0.466 78 N N 1.989 120.618 118.700 -0.119 0.000 2.800 78 N HA -0.238 4.511 4.740 0.015 0.000 0.250 78 N C 0.213 175.661 175.510 -0.102 0.000 1.078 78 N CA 1.363 54.370 53.050 -0.072 0.000 0.804 78 N CB -0.658 37.801 38.487 -0.047 0.000 1.135 78 N HN 0.538 nan 8.380 nan 0.000 0.565 79 I N -0.391 120.073 120.570 -0.176 0.000 3.493 79 I HA 0.005 4.184 4.170 0.015 0.000 0.262 79 I C 0.846 176.887 176.117 -0.126 0.000 1.085 79 I CA -0.301 60.866 61.300 -0.222 0.000 1.692 79 I CB -0.111 37.611 38.000 -0.463 0.000 1.712 79 I HN 0.103 nan 8.210 nan 0.000 0.412 80 E N 3.219 123.302 120.200 -0.196 0.000 2.409 80 E HA 0.201 4.560 4.350 0.015 0.000 0.257 80 E C -0.428 176.126 176.600 -0.078 0.000 1.150 80 E CA -0.300 56.024 56.400 -0.126 0.000 0.942 80 E CB 0.836 30.415 29.700 -0.202 0.000 0.979 80 E HN 0.040 nan 8.360 nan 0.000 0.447 81 K N 1.747 122.135 120.400 -0.019 0.000 2.482 81 K HA 0.388 4.717 4.320 0.015 0.000 0.251 81 K C -1.769 174.843 176.600 0.020 0.000 0.936 81 K CA -0.523 55.773 56.287 0.014 0.000 0.791 81 K CB 1.328 33.852 32.500 0.040 0.000 1.213 81 K HN 0.649 nan 8.250 nan 0.000 0.428 82 I N 3.370 123.959 120.570 0.030 0.000 2.321 82 I HA 0.352 4.531 4.170 0.015 0.000 0.291 82 I C -0.405 175.728 176.117 0.028 0.000 0.998 82 I CA -0.513 60.802 61.300 0.026 0.000 1.227 82 I CB 1.834 39.851 38.000 0.028 0.000 1.368 82 I HN 0.549 nan 8.210 nan 0.000 0.466 83 S N 6.625 122.343 115.700 0.030 0.000 2.607 83 S HA 0.670 5.149 4.470 0.015 0.000 0.303 83 S C -0.374 174.238 174.600 0.020 0.000 1.086 83 S CA -0.893 57.319 58.200 0.020 0.000 0.995 83 S CB 2.130 65.341 63.200 0.019 0.000 1.084 83 S HN 0.450 nan 8.310 nan 0.000 0.507 84 M N 1.729 121.332 119.600 0.005 0.000 2.478 84 M HA 0.448 4.937 4.480 0.015 0.000 0.327 84 M C -0.935 175.357 176.300 -0.013 0.000 1.187 84 M CA -0.579 54.723 55.300 0.003 0.000 1.022 84 M CB 0.788 33.386 32.600 -0.003 0.000 1.629 84 M HN 0.374 nan 8.290 nan 0.000 0.461 85 L N 1.795 123.012 121.223 -0.011 0.000 2.313 85 L HA 0.103 4.452 4.340 0.015 0.000 0.282 85 L C 1.028 177.869 176.870 -0.048 0.000 1.092 85 L CA -0.165 54.658 54.840 -0.029 0.000 0.831 85 L CB 0.659 42.710 42.059 -0.014 0.000 1.159 85 L HN 0.780 nan 8.230 nan 0.000 0.442 86 E N 3.615 123.768 120.200 -0.078 0.000 2.014 86 E HA -0.053 4.306 4.350 0.015 0.000 0.190 86 E C 0.126 176.682 176.600 -0.074 0.000 0.980 86 E CA 1.299 57.653 56.400 -0.076 0.000 0.807 86 E CB 0.389 30.022 29.700 -0.111 0.000 0.770 86 E HN 0.433 nan 8.360 nan 0.000 0.451 87 K N -0.751 119.591 120.400 -0.096 0.000 2.512 87 K HA 0.515 4.844 4.320 0.015 0.000 0.263 87 K C -1.588 174.907 176.600 -0.176 0.000 0.966 87 K CA -0.495 55.697 56.287 -0.158 0.000 0.851 87 K CB 1.422 33.804 32.500 -0.197 0.000 1.395 87 K HN 0.136 nan 8.250 nan 0.000 0.440 88 I N 3.527 123.922 120.570 -0.291 0.000 2.433 88 I HA 0.385 4.564 4.170 0.015 0.000 0.292 88 I C -1.096 174.834 176.117 -0.312 0.000 1.001 88 I CA -0.944 60.266 61.300 -0.150 0.000 1.119 88 I CB 1.252 39.217 38.000 -0.058 0.000 1.289 88 I HN 0.515 nan 8.210 nan 0.000 0.438 89 Y N 6.404 126.781 120.300 0.130 0.000 2.331 89 Y HA 0.540 5.097 4.550 0.011 0.000 0.334 89 Y C -0.436 175.636 175.900 0.286 0.000 0.960 89 Y CA -0.849 57.357 58.100 0.177 0.000 1.130 89 Y CB 1.340 39.891 38.460 0.152 0.000 1.164 89 Y HN 0.293 nan 8.280 nan 0.000 0.458 90 I N 2.913 123.674 120.570 0.319 0.000 2.412 90 I HA 0.184 4.363 4.170 0.015 0.000 0.296 90 I C 0.295 176.468 176.117 0.094 0.000 0.987 90 I CA -0.868 60.547 61.300 0.191 0.000 1.180 90 I CB 0.711 38.779 38.000 0.114 0.000 1.340 90 I HN 0.592 nan 8.210 nan 0.000 0.455 91 H N 8.045 126.909 119.070 -0.342 0.000 3.064 91 H HA 0.021 4.587 4.556 0.018 0.000 0.329 91 H C -1.653 173.545 175.328 -0.217 0.000 1.020 91 H CA -0.654 54.948 56.048 -0.743 0.000 1.402 91 H CB 1.195 30.432 29.762 -0.876 0.000 1.379 91 H HN 0.397 nan 8.280 nan 0.000 0.594 92 P HA -0.063 nan 4.420 nan 0.000 0.223 92 P C 0.540 177.901 177.300 0.102 0.000 1.151 92 P CA 1.053 64.114 63.100 -0.064 0.000 0.787 92 P CB 0.352 31.982 31.700 -0.117 0.000 0.788 93 R N -0.951 119.754 120.500 0.343 0.000 2.609 93 R HA 0.131 4.480 4.340 0.015 0.000 0.326 93 R C -0.002 176.384 176.300 0.143 0.000 1.090 93 R CA -0.703 55.526 56.100 0.215 0.000 1.072 93 R CB -0.345 30.068 30.300 0.188 0.000 1.330 93 R HN 0.139 nan 8.270 nan 0.000 0.572 94 Y N 1.832 122.179 120.300 0.078 0.000 2.587 94 Y HA 0.042 4.600 4.550 0.013 0.000 0.344 94 Y C -0.232 175.660 175.900 -0.013 0.000 1.061 94 Y CA -1.201 56.906 58.100 0.012 0.000 1.370 94 Y CB -0.010 38.504 38.460 0.090 0.000 1.163 94 Y HN -0.051 nan 8.280 nan 0.000 0.527 95 N N 8.165 126.672 118.700 -0.322 0.000 2.645 95 N HA 0.077 4.826 4.740 0.015 0.000 0.233 95 N C -0.414 174.713 175.510 -0.639 0.000 1.058 95 N CA -0.716 52.008 53.050 -0.542 0.000 0.942 95 N CB -0.074 38.212 38.487 -0.335 0.000 1.210 95 N HN 0.695 nan 8.380 nan 0.000 0.512 96 W N 3.939 124.762 121.300 -0.794 0.000 2.564 96 W HA 0.230 4.897 4.660 0.013 0.000 0.447 96 W C 0.737 177.071 176.519 -0.308 0.000 0.701 96 W CA -0.738 56.265 57.345 -0.570 0.000 2.223 96 W CB -0.765 28.352 29.460 -0.572 0.000 0.990 96 W HN 0.592 nan 8.180 nan 0.000 0.698 97 E N 3.222 123.209 120.200 -0.355 0.000 2.517 97 E HA -0.383 3.976 4.350 0.015 0.000 0.251 97 E C 1.298 177.722 176.600 -0.293 0.000 0.990 97 E CA 3.175 59.409 56.400 -0.277 0.000 1.133 97 E CB -0.539 29.004 29.700 -0.262 0.000 1.088 97 E HN 0.422 nan 8.360 nan 0.000 0.516 98 N N 0.090 118.609 118.700 -0.302 0.000 2.235 98 N HA 0.041 4.790 4.740 0.015 0.000 0.231 98 N C 0.243 175.546 175.510 -0.345 0.000 1.177 98 N CA 0.264 53.076 53.050 -0.397 0.000 0.874 98 N CB 0.298 38.593 38.487 -0.318 0.000 1.097 98 N HN 0.477 nan 8.380 nan 0.000 0.518 99 L N 0.236 121.336 121.223 -0.204 0.000 3.717 99 L HA -0.223 4.126 4.340 0.015 0.000 0.414 99 L C -0.438 176.498 176.870 0.111 0.000 1.228 99 L CA 0.582 55.438 54.840 0.028 0.000 0.918 99 L CB -1.599 40.491 42.059 0.051 0.000 1.865 99 L HN 0.247 nan 8.230 nan 0.000 0.922 100 D N 1.557 121.962 120.400 0.008 0.000 2.414 100 D HA 0.174 4.823 4.640 0.015 0.000 0.242 100 D C 0.900 177.229 176.300 0.049 0.000 1.129 100 D CA 0.353 54.366 54.000 0.021 0.000 0.885 100 D CB 0.471 41.242 40.800 -0.049 0.000 1.198 100 D HN 0.223 nan 8.370 nan 0.000 0.437 101 R N 1.668 122.160 120.500 -0.013 0.000 3.261 101 R HA -0.209 4.140 4.340 0.015 0.000 0.257 101 R C -0.810 175.484 176.300 -0.010 0.000 1.014 101 R CA 0.415 56.421 56.100 -0.157 0.000 0.681 101 R CB -1.777 28.229 30.300 -0.490 0.000 1.155 101 R HN 0.428 nan 8.270 nan 0.000 0.424 102 D N 1.459 121.910 120.400 0.085 0.000 2.508 102 D HA 0.402 5.051 4.640 0.015 0.000 0.224 102 D C -0.113 176.167 176.300 -0.033 0.000 1.171 102 D CA 0.115 54.147 54.000 0.055 0.000 1.006 102 D CB 0.189 41.134 40.800 0.242 0.000 1.073 102 D HN 0.393 nan 8.370 nan 0.000 0.513 103 I N 1.076 121.568 120.570 -0.131 0.000 2.908 103 I HA 0.684 4.863 4.170 0.015 0.000 0.300 103 I C -1.933 174.191 176.117 0.012 0.000 1.385 103 I CA -0.598 60.699 61.300 -0.006 0.000 1.004 103 I CB 1.748 39.804 38.000 0.093 0.000 1.309 103 I HN 0.310 nan 8.210 nan 0.000 0.449 104 A N 6.341 129.276 122.820 0.192 0.000 2.605 104 A HA 0.770 5.099 4.320 0.015 0.000 0.294 104 A C -2.273 175.547 177.584 0.394 0.000 1.062 104 A CA -0.494 51.741 52.037 0.330 0.000 0.682 104 A CB 1.656 20.739 19.000 0.138 0.000 1.278 104 A HN 0.607 nan 8.150 nan 0.000 0.410 105 L N 0.845 122.355 121.223 0.479 0.000 2.346 105 L HA 0.708 5.057 4.340 0.015 0.000 0.274 105 L C -0.474 176.686 176.870 0.484 0.000 1.007 105 L CA -0.457 54.634 54.840 0.419 0.000 0.818 105 L CB 2.078 44.286 42.059 0.249 0.000 1.284 105 L HN 0.815 nan 8.230 nan 0.000 0.424 106 M N 3.202 123.052 119.600 0.417 0.000 2.181 106 M HA 0.331 4.820 4.480 0.015 0.000 0.323 106 M C -0.799 175.520 176.300 0.032 0.000 1.004 106 M CA -0.576 54.864 55.300 0.234 0.000 0.941 106 M CB 1.662 34.350 32.600 0.147 0.000 1.579 106 M HN 0.143 nan 8.290 nan 0.000 0.427 107 K N 4.464 124.714 120.400 -0.250 0.000 2.253 107 K HA 0.498 4.827 4.320 0.015 0.000 0.277 107 K C -1.364 175.002 176.600 -0.391 0.000 1.053 107 K CA -0.111 55.691 56.287 -0.808 0.000 0.892 107 K CB 0.415 32.393 32.500 -0.870 0.000 1.102 107 K HN 0.698 nan 8.250 nan 0.000 0.469 108 L N 5.026 126.038 121.223 -0.351 0.000 2.426 108 L HA 0.150 4.499 4.340 0.015 0.000 0.271 108 L C 1.639 178.416 176.870 -0.154 0.000 1.169 108 L CA -0.161 54.575 54.840 -0.173 0.000 0.836 108 L CB 0.695 42.689 42.059 -0.108 0.000 1.112 108 L HN 0.797 nan 8.230 nan 0.000 0.465 109 K N 1.334 121.679 120.400 -0.092 0.000 2.074 109 K HA -0.107 4.222 4.320 0.015 0.000 0.209 109 K C 0.174 176.736 176.600 -0.063 0.000 1.048 109 K CA 1.521 57.768 56.287 -0.067 0.000 0.926 109 K CB 0.269 32.745 32.500 -0.041 0.000 0.713 109 K HN 0.353 nan 8.250 nan 0.000 0.444 110 K N -0.072 120.292 120.400 -0.059 0.000 2.523 110 K HA 0.337 4.666 4.320 0.015 0.000 0.257 110 K C -2.785 173.781 176.600 -0.057 0.000 0.932 110 K CA -2.292 53.964 56.287 -0.052 0.000 0.812 110 K CB 1.786 34.264 32.500 -0.038 0.000 1.326 110 K HN -0.215 nan 8.250 nan 0.000 0.433 111 P HA -0.064 nan 4.420 nan 0.000 0.269 111 P C -0.705 176.542 177.300 -0.088 0.000 1.205 111 P CA -0.289 62.765 63.100 -0.078 0.000 0.780 111 P CB 0.516 32.160 31.700 -0.093 0.000 0.858 112 V N 1.766 121.611 119.914 -0.114 0.000 2.487 112 V HA 0.635 4.764 4.120 0.015 0.000 0.298 112 V C -0.377 175.567 176.094 -0.251 0.000 1.028 112 V CA -0.927 61.315 62.300 -0.097 0.000 0.860 112 V CB 1.145 32.978 31.823 0.016 0.000 0.991 112 V HN 0.716 nan 8.190 nan 0.000 0.427 113 A N 6.931 129.638 122.820 -0.187 0.000 2.524 113 A HA 0.525 4.854 4.320 0.015 0.000 0.250 113 A C -0.218 177.315 177.584 -0.085 0.000 1.078 113 A CA 0.088 51.988 52.037 -0.227 0.000 0.761 113 A CB -0.276 18.670 19.000 -0.090 0.000 1.012 113 A HN 0.700 nan 8.150 nan 0.000 0.500 114 F N 1.575 121.542 119.950 0.028 0.000 2.399 114 F HA 0.551 5.087 4.527 0.014 0.000 0.313 114 F C 1.335 177.161 175.800 0.043 0.000 1.202 114 F CA 0.259 58.282 58.000 0.038 0.000 1.192 114 F CB 0.677 39.691 39.000 0.024 0.000 1.256 114 F HN 0.870 nan 8.300 nan 0.000 0.558 115 S N -1.298 114.558 115.700 0.261 0.000 2.655 115 S HA 0.215 4.694 4.470 0.015 0.000 0.273 115 S C -0.261 174.282 174.600 -0.095 0.000 1.177 115 S CA -0.709 57.534 58.200 0.073 0.000 0.918 115 S CB 0.542 63.784 63.200 0.069 0.000 1.217 115 S HN 0.300 nan 8.310 nan 0.000 0.492 116 D N 0.254 120.418 120.400 -0.393 0.000 2.309 116 D HA 0.093 4.742 4.640 0.015 0.000 0.212 116 D C 0.797 176.635 176.300 -0.770 0.000 0.968 116 D CA 1.538 55.133 54.000 -0.674 0.000 0.882 116 D CB -0.359 39.850 40.800 -0.985 0.000 0.918 116 D HN 0.607 nan 8.370 nan 0.000 0.503 117 Y N -0.861 119.426 120.300 -0.022 0.000 2.445 117 Y HA 0.388 4.947 4.550 0.015 0.000 0.247 117 Y C 0.632 176.527 175.900 -0.009 0.000 1.129 117 Y CA -0.338 57.735 58.100 -0.045 0.000 1.251 117 Y CB 1.037 39.476 38.460 -0.036 0.000 1.176 117 Y HN -0.208 nan 8.280 nan 0.000 0.522 118 I N 0.576 121.220 120.570 0.123 0.000 2.468 118 I HA 0.326 4.505 4.170 0.015 0.000 0.284 118 I C -1.335 174.887 176.117 0.175 0.000 1.038 118 I CA -0.482 60.924 61.300 0.177 0.000 1.083 118 I CB 1.589 39.743 38.000 0.256 0.000 1.223 118 I HN 0.085 nan 8.210 nan 0.000 0.443 119 H N 6.690 125.734 119.070 -0.043 0.000 3.038 119 H HA 0.452 5.018 4.556 0.015 0.000 0.362 119 H C -2.916 172.379 175.328 -0.054 0.000 1.167 119 H CA -1.352 54.569 56.048 -0.212 0.000 1.197 119 H CB 3.201 32.885 29.762 -0.131 0.000 1.840 119 H HN 0.194 nan 8.280 nan 0.000 0.540 120 P HA 0.099 nan 4.420 nan 0.000 0.279 120 P C -0.967 176.342 177.300 0.014 0.000 1.239 120 P CA -0.323 62.660 63.100 -0.194 0.000 0.789 120 P CB 1.157 32.615 31.700 -0.403 0.000 0.933 121 V N 4.300 124.171 119.914 -0.072 0.000 2.716 121 V HA 0.249 4.378 4.120 0.015 0.000 0.304 121 V C -0.214 175.706 176.094 -0.291 0.000 1.053 121 V CA -0.467 61.568 62.300 -0.443 0.000 0.984 121 V CB 0.985 32.264 31.823 -0.907 0.000 1.021 121 V HN 0.660 nan 8.190 nan 0.000 0.467 122 C N 5.929 125.004 119.300 -0.375 0.000 2.604 122 C HA 0.456 4.925 4.460 0.015 0.000 0.396 122 C C 0.227 175.174 174.990 -0.072 0.000 1.282 122 C CA -0.744 58.107 59.018 -0.279 0.000 2.292 122 C CB -0.167 27.170 27.740 -0.670 0.000 2.633 122 C HN 0.719 nan 8.230 nan 0.000 0.620 123 L N 4.465 125.746 121.223 0.097 0.000 2.325 123 L HA 0.458 4.807 4.340 0.015 0.000 0.278 123 L C -1.739 175.349 176.870 0.363 0.000 1.023 123 L CA -1.372 53.587 54.840 0.199 0.000 0.811 123 L CB 1.584 43.723 42.059 0.133 0.000 1.249 123 L HN 0.484 nan 8.230 nan 0.000 0.431 124 P HA 0.134 nan 4.420 nan 0.000 0.275 124 P C -1.655 175.716 177.300 0.119 0.000 1.266 124 P CA -0.347 62.814 63.100 0.101 0.000 0.793 124 P CB 0.829 32.506 31.700 -0.038 0.000 1.074 125 D N -2.410 117.934 120.400 -0.094 0.000 2.450 125 D HA 0.298 4.947 4.640 0.015 0.000 0.238 125 D C 1.325 177.337 176.300 -0.480 0.000 1.020 125 D CA -0.743 53.216 54.000 -0.068 0.000 1.010 125 D CB 0.723 41.494 40.800 -0.050 0.000 1.342 125 D HN 0.272 nan 8.370 nan 0.000 0.530 126 R N 0.835 121.046 120.500 -0.482 0.000 2.119 126 R HA -0.208 4.141 4.340 0.015 0.000 0.246 126 R C 1.707 177.692 176.300 -0.525 0.000 1.146 126 R CA 2.125 57.744 56.100 -0.802 0.000 0.962 126 R CB -1.477 28.737 30.300 -0.143 0.000 0.863 126 R HN 0.640 nan 8.270 nan 0.000 0.442 127 E N 0.601 120.618 120.200 -0.306 0.000 2.016 127 E HA -0.033 4.326 4.350 0.015 0.000 0.190 127 E C 0.798 177.237 176.600 -0.268 0.000 0.985 127 E CA 1.075 57.339 56.400 -0.227 0.000 0.802 127 E CB -1.223 28.388 29.700 -0.148 0.000 0.762 127 E HN 0.491 nan 8.360 nan 0.000 0.448 128 T N 2.408 116.773 114.554 -0.315 0.000 2.831 128 T HA 0.154 4.513 4.350 0.015 0.000 0.291 128 T C 1.225 175.707 174.700 -0.364 0.000 0.981 128 T CA 0.602 62.473 62.100 -0.381 0.000 1.174 128 T CB 0.120 68.628 68.868 -0.600 0.000 0.929 128 T HN 0.252 nan 8.240 nan 0.000 0.532 129 L N 1.580 122.781 121.223 -0.036 0.000 1.975 129 L HA -0.141 4.208 4.340 0.015 0.000 0.492 129 L C 0.612 177.504 176.870 0.036 0.000 0.724 129 L CA 0.365 55.236 54.840 0.051 0.000 3.076 129 L CB -0.887 41.132 42.059 -0.067 0.000 0.784 129 L HN 0.500 nan 8.230 nan 0.000 0.730 130 L N 2.694 123.845 121.223 -0.120 0.000 2.415 130 L HA 0.166 4.515 4.340 0.015 0.000 0.269 130 L C 0.109 176.799 176.870 -0.300 0.000 1.244 130 L CA 0.785 55.481 54.840 -0.239 0.000 1.113 130 L CB 0.119 42.028 42.059 -0.251 0.000 1.352 130 L HN 0.226 nan 8.230 nan 0.000 0.433 131 Q N 1.496 121.037 119.800 -0.433 0.000 2.345 131 Q HA 0.562 4.911 4.340 0.015 0.000 0.275 131 Q C -0.408 175.235 176.000 -0.596 0.000 1.063 131 Q CA -0.798 54.649 55.803 -0.592 0.000 0.819 131 Q CB 2.631 30.840 28.738 -0.881 0.000 1.356 131 Q HN 0.589 nan 8.270 nan 0.000 0.418 132 A N 0.700 123.272 122.820 -0.413 0.000 2.547 132 A HA 0.438 4.767 4.320 0.015 0.000 0.233 132 A C 1.231 178.640 177.584 -0.292 0.000 1.067 132 A CA 1.293 53.150 52.037 -0.300 0.000 0.763 132 A CB -0.536 18.331 19.000 -0.221 0.000 1.007 132 A HN 1.116 nan 8.150 nan 0.000 0.506 133 G N -0.187 108.522 108.800 -0.150 0.000 2.454 133 G HA2 -0.229 3.740 3.960 0.015 0.000 0.225 133 G HA3 -0.229 3.740 3.960 0.015 0.000 0.225 133 G C 0.221 175.200 174.900 0.131 0.000 1.138 133 G CA 0.372 45.458 45.100 -0.023 0.000 0.667 133 G HN 0.863 nan 8.290 nan 0.000 0.512 134 Y N 2.197 122.446 120.300 -0.085 0.000 2.480 134 Y HA 0.547 5.105 4.550 0.015 0.000 0.338 134 Y C 1.241 177.106 175.900 -0.058 0.000 1.220 134 Y CA -0.621 57.435 58.100 -0.073 0.000 1.430 134 Y CB 0.408 38.815 38.460 -0.088 0.000 1.311 134 Y HN 0.226 nan 8.280 nan 0.000 0.575 135 K N 1.104 121.569 120.400 0.108 0.000 2.098 135 K HA 0.697 5.026 4.320 0.015 0.000 0.258 135 K C 0.271 176.895 176.600 0.039 0.000 0.973 135 K CA -0.609 55.712 56.287 0.057 0.000 0.898 135 K CB 1.584 34.102 32.500 0.031 0.000 1.057 135 K HN 0.858 nan 8.250 nan 0.000 0.447 136 G N 0.760 109.565 108.800 0.008 0.000 2.818 136 G HA2 0.546 4.515 3.960 0.015 0.000 0.286 136 G HA3 0.546 4.515 3.960 0.015 0.000 0.286 136 G C -1.463 173.200 174.900 -0.394 0.000 1.364 136 G CA -0.628 44.228 45.100 -0.407 0.000 0.938 136 G HN 0.489 nan 8.290 nan 0.000 0.490 137 R N -0.997 119.177 120.500 -0.544 0.000 2.740 137 R HA 0.710 5.059 4.340 0.015 0.000 0.282 137 R C -1.553 174.634 176.300 -0.189 0.000 0.969 137 R CA -0.465 55.515 56.100 -0.200 0.000 0.918 137 R CB 2.220 32.521 30.300 0.002 0.000 1.175 137 R HN 0.349 nan 8.270 nan 0.000 0.464 138 V N 2.406 122.321 119.914 0.002 0.000 2.686 138 V HA 0.494 4.623 4.120 0.015 0.000 0.306 138 V C -0.665 175.456 176.094 0.044 0.000 1.065 138 V CA -0.726 61.639 62.300 0.108 0.000 0.894 138 V CB 2.057 34.034 31.823 0.257 0.000 1.004 138 V HN 1.019 nan 8.190 nan 0.000 0.424 139 T N 0.415 114.978 114.554 0.014 0.000 2.906 139 T HA 0.980 5.339 4.350 0.015 0.000 0.295 139 T C -0.193 174.403 174.700 -0.173 0.000 1.061 139 T CA -0.284 61.751 62.100 -0.109 0.000 1.000 139 T CB 2.216 70.980 68.868 -0.174 0.000 1.103 139 T HN 1.545 nan 8.240 nan 0.000 0.486 140 G N -0.109 108.489 108.800 -0.336 0.000 2.328 140 G HA2 0.405 4.374 3.960 0.015 0.000 0.295 140 G HA3 0.405 4.374 3.960 0.015 0.000 0.295 140 G C -1.380 173.269 174.900 -0.419 0.000 1.413 140 G CA -0.861 44.014 45.100 -0.375 0.000 0.817 140 G HN 0.668 nan 8.290 nan 0.000 0.546 141 W N 1.194 122.515 121.300 0.036 0.000 3.015 141 W HA 0.416 5.085 4.660 0.014 0.000 0.429 141 W C 0.987 177.528 176.519 0.037 0.000 0.976 141 W CA -0.285 57.073 57.345 0.021 0.000 2.086 141 W CB 0.836 30.308 29.460 0.020 0.000 1.125 141 W HN 0.798 nan 8.180 nan 0.000 0.721 142 G N 1.404 110.311 108.800 0.179 0.000 2.616 142 G HA2 0.039 4.008 3.960 0.015 0.000 0.268 142 G HA3 0.039 4.008 3.960 0.015 0.000 0.268 142 G C 0.404 175.369 174.900 0.108 0.000 1.213 142 G CA -0.487 44.699 45.100 0.142 0.000 0.926 142 G HN -0.087 nan 8.290 nan 0.000 0.523 143 N N -0.711 118.045 118.700 0.093 0.000 2.329 143 N HA -0.032 4.717 4.740 0.015 0.000 0.237 143 N C 1.460 177.008 175.510 0.063 0.000 1.258 143 N CA -0.058 53.037 53.050 0.074 0.000 0.866 143 N CB 1.031 39.557 38.487 0.065 0.000 1.102 143 N HN 0.339 nan 8.380 nan 0.000 0.440 144 L N -0.023 121.233 121.223 0.054 0.000 2.307 144 L HA 0.056 4.405 4.340 0.015 0.000 0.211 144 L C 0.968 177.863 176.870 0.041 0.000 1.099 144 L CA 0.765 55.632 54.840 0.045 0.000 0.816 144 L CB -0.162 41.920 42.059 0.039 0.000 0.952 144 L HN 0.616 nan 8.230 nan 0.000 0.455 145 K N -1.765 118.659 120.400 0.041 0.000 2.466 145 K HA 0.333 4.662 4.320 0.015 0.000 0.277 145 K C -0.053 176.570 176.600 0.038 0.000 1.039 145 K CA -0.824 55.485 56.287 0.036 0.000 0.904 145 K CB 1.443 33.961 32.500 0.030 0.000 1.506 145 K HN -0.269 nan 8.250 nan 0.000 0.441 146 E N 0.467 120.688 120.200 0.034 0.000 1.998 146 E HA -0.049 4.310 4.350 0.015 0.000 0.196 146 E C -0.138 176.481 176.600 0.033 0.000 1.003 146 E CA 1.692 58.113 56.400 0.035 0.000 0.829 146 E CB 0.034 29.753 29.700 0.031 0.000 0.777 146 E HN 0.643 nan 8.360 nan 0.000 0.460 151 Q N 1.174 121.003 119.800 0.048 0.000 2.297 151 Q HA 0.575 4.924 4.340 0.015 0.000 0.268 151 Q C -2.465 173.576 176.000 0.068 0.000 1.045 151 Q CA -1.653 54.189 55.803 0.065 0.000 0.861 151 Q CB 2.529 31.309 28.738 0.070 0.000 1.344 151 Q HN 0.403 nan 8.270 nan 0.000 0.452 152 P HA 0.015 nan 4.420 nan 0.000 0.279 152 P C -0.308 177.055 177.300 0.106 0.000 1.239 152 P CA -0.106 63.049 63.100 0.092 0.000 0.789 152 P CB 1.479 33.242 31.700 0.106 0.000 0.933 153 S N 1.437 117.179 115.700 0.070 0.000 2.478 153 S HA 0.139 4.618 4.470 0.015 0.000 0.222 153 S C 0.733 175.366 174.600 0.055 0.000 1.008 153 S CA 0.130 58.361 58.200 0.052 0.000 0.928 153 S CB -0.030 63.189 63.200 0.031 0.000 0.781 153 S HN 0.315 nan 8.310 nan 0.000 0.518 154 V N 1.690 121.634 119.914 0.050 0.000 2.925 154 V HA 0.442 4.571 4.120 0.015 0.000 0.311 154 V C -0.507 175.561 176.094 -0.044 0.000 1.104 154 V CA -1.214 61.057 62.300 -0.047 0.000 0.954 154 V CB 1.963 33.668 31.823 -0.196 0.000 1.022 154 V HN 0.432 nan 8.190 nan 0.000 0.427 155 L N 4.001 125.132 121.223 -0.153 0.000 2.628 155 L HA 0.031 4.380 4.340 0.015 0.000 0.292 155 L C 0.096 176.768 176.870 -0.330 0.000 1.250 155 L CA 1.223 55.714 54.840 -0.583 0.000 0.892 155 L CB 0.129 41.794 42.059 -0.658 0.000 1.138 155 L HN 0.650 nan 8.230 nan 0.000 0.502 156 Q N 3.830 123.443 119.800 -0.312 0.000 2.266 156 Q HA 0.625 4.974 4.340 0.015 0.000 0.261 156 Q C -1.048 174.871 176.000 -0.136 0.000 0.985 156 Q CA -0.649 55.062 55.803 -0.152 0.000 0.873 156 Q CB 2.160 30.850 28.738 -0.080 0.000 1.306 156 Q HN 0.524 nan 8.270 nan 0.000 0.447 157 V N 1.044 120.916 119.914 -0.071 0.000 2.769 157 V HA 0.752 4.881 4.120 0.015 0.000 0.312 157 V C -0.587 175.512 176.094 0.009 0.000 1.061 157 V CA -0.820 61.454 62.300 -0.043 0.000 0.931 157 V CB 2.311 34.107 31.823 -0.045 0.000 1.010 157 V HN 0.525 nan 8.190 nan 0.000 0.433 158 V N 3.100 123.036 119.914 0.037 0.000 2.969 158 V HA 0.596 4.725 4.120 0.015 0.000 0.304 158 V C -1.561 174.592 176.094 0.097 0.000 1.192 158 V CA -0.533 61.817 62.300 0.083 0.000 0.962 158 V CB 2.716 34.605 31.823 0.110 0.000 1.045 158 V HN 0.947 nan 8.190 nan 0.000 0.428 159 N N 5.345 124.123 118.700 0.131 0.000 2.372 159 N HA 0.736 5.485 4.740 0.015 0.000 0.291 159 N C -1.287 174.312 175.510 0.148 0.000 1.024 159 N CA -0.234 52.886 53.050 0.117 0.000 0.873 159 N CB 2.104 40.662 38.487 0.118 0.000 1.206 159 N HN 0.593 nan 8.380 nan 0.000 0.486 160 L N 2.401 123.670 121.223 0.075 0.000 2.388 160 L HA 0.592 4.941 4.340 0.015 0.000 0.264 160 L C -2.427 174.385 176.870 -0.096 0.000 0.998 160 L CA -1.875 52.929 54.840 -0.061 0.000 0.817 160 L CB 3.256 45.353 42.059 0.065 0.000 1.338 160 L HN 0.261 nan 8.230 nan 0.000 0.414 161 P HA 0.324 nan 4.420 nan 0.000 0.290 161 P C -0.618 176.597 177.300 -0.142 0.000 1.276 161 P CA -0.385 62.605 63.100 -0.184 0.000 0.808 161 P CB 1.403 32.944 31.700 -0.265 0.000 0.966 162 I N 2.215 122.714 120.570 -0.118 0.000 2.696 162 I HA 0.121 4.300 4.170 0.015 0.000 0.284 162 I C 0.715 176.707 176.117 -0.209 0.000 1.129 162 I CA -0.335 60.840 61.300 -0.208 0.000 1.410 162 I CB 0.616 38.431 38.000 -0.309 0.000 1.399 162 I HN 0.068 nan 8.210 nan 0.000 0.579 163 V N 4.517 124.287 119.914 -0.239 0.000 2.732 163 V HA 0.203 4.332 4.120 0.015 0.000 0.310 163 V C -0.114 175.829 176.094 -0.250 0.000 1.053 163 V CA -0.842 61.289 62.300 -0.283 0.000 0.957 163 V CB 1.781 33.313 31.823 -0.485 0.000 1.018 163 V HN 0.656 nan 8.190 nan 0.000 0.452 164 E N 1.733 121.800 120.200 -0.221 0.000 2.415 164 E HA 0.144 4.503 4.350 0.015 0.000 0.262 164 E C 0.879 177.393 176.600 -0.144 0.000 1.038 164 E CA -0.131 56.171 56.400 -0.164 0.000 0.921 164 E CB 0.377 30.000 29.700 -0.129 0.000 0.950 164 E HN 0.477 nan 8.360 nan 0.000 0.438 165 R N 3.324 123.770 120.500 -0.089 0.000 2.112 165 R HA -0.151 4.198 4.340 0.015 0.000 0.242 165 R C -0.891 175.390 176.300 -0.032 0.000 1.137 165 R CA 2.029 58.104 56.100 -0.041 0.000 0.944 165 R CB -1.393 28.898 30.300 -0.014 0.000 0.857 165 R HN 0.516 nan 8.270 nan 0.000 0.435 166 P HA -0.153 nan 4.420 nan 0.000 0.214 166 P C 1.240 178.522 177.300 -0.030 0.000 1.163 166 P CA 1.374 64.462 63.100 -0.020 0.000 0.889 166 P CB -0.037 31.649 31.700 -0.023 0.000 0.790 167 V N -0.609 119.255 119.914 -0.084 0.000 2.332 167 V HA -0.315 3.813 4.120 0.015 0.000 0.248 167 V C 2.557 178.549 176.094 -0.171 0.000 1.055 167 V CA 2.112 64.332 62.300 -0.133 0.000 1.038 167 V CB -1.595 30.085 31.823 -0.237 0.000 0.651 167 V HN 0.224 nan 8.190 nan 0.000 0.450 168 c N -0.732 117.743 118.600 -0.207 0.000 2.432 168 c HA -0.108 4.471 4.570 0.015 0.000 0.277 168 c C 2.819 176.998 174.090 0.149 0.000 1.249 168 c CA 0.642 56.897 56.329 -0.123 0.000 1.725 168 c CB -0.905 41.513 42.510 -0.154 0.000 2.028 168 c HN 0.444 nan 8.230 nan 0.000 0.477 169 K N 1.072 121.540 120.400 0.113 0.000 2.074 169 K HA -0.133 4.196 4.320 0.015 0.000 0.209 169 K C 1.253 177.937 176.600 0.140 0.000 1.048 169 K CA 1.596 57.970 56.287 0.145 0.000 0.926 169 K CB -0.691 31.862 32.500 0.088 0.000 0.713 169 K HN 0.531 nan 8.250 nan 0.000 0.444 170 D N -0.426 120.038 120.400 0.108 0.000 2.349 170 D HA -0.029 4.620 4.640 0.015 0.000 0.224 170 D C 1.206 177.598 176.300 0.155 0.000 1.029 170 D CA 0.412 54.477 54.000 0.109 0.000 0.879 170 D CB 0.209 41.055 40.800 0.077 0.000 0.906 170 D HN 0.202 nan 8.370 nan 0.000 0.528 171 S N -1.007 114.829 115.700 0.227 0.000 2.575 171 S HA 0.119 4.598 4.470 0.015 0.000 0.215 171 S C 0.776 175.531 174.600 0.257 0.000 0.966 171 S CA -0.202 58.174 58.200 0.293 0.000 0.911 171 S CB 0.429 63.939 63.200 0.517 0.000 0.780 171 S HN -0.079 nan 8.310 nan 0.000 0.514 172 T N 0.812 115.499 114.554 0.221 0.000 2.816 172 T HA 0.472 4.831 4.350 0.015 0.000 0.299 172 T C 0.201 174.965 174.700 0.106 0.000 1.230 172 T CA -0.937 61.269 62.100 0.176 0.000 1.007 172 T CB 2.009 71.009 68.868 0.221 0.000 1.289 172 T HN 0.018 nan 8.240 nan 0.000 0.508 173 R N -0.163 120.374 120.500 0.063 0.000 2.206 173 R HA 0.362 4.711 4.340 0.015 0.000 0.198 173 R C 0.737 177.029 176.300 -0.013 0.000 0.986 173 R CA 0.108 56.222 56.100 0.022 0.000 1.029 173 R CB 0.068 30.370 30.300 0.005 0.000 0.966 173 R HN 0.501 nan 8.270 nan 0.000 0.487 174 I N 1.848 122.395 120.570 -0.037 0.000 2.813 174 I HA -0.062 4.117 4.170 0.015 0.000 0.287 174 I C 0.687 176.764 176.117 -0.067 0.000 1.196 174 I CA 0.081 61.301 61.300 -0.133 0.000 1.421 174 I CB 0.401 38.206 38.000 -0.324 0.000 1.365 174 I HN 0.067 nan 8.210 nan 0.000 0.591 175 R N 5.004 125.444 120.500 -0.100 0.000 2.216 175 R HA 0.337 4.686 4.340 0.015 0.000 0.332 175 R C -0.941 175.363 176.300 0.006 0.000 1.056 175 R CA -0.739 55.338 56.100 -0.039 0.000 0.901 175 R CB 0.388 30.650 30.300 -0.062 0.000 1.039 175 R HN 0.351 nan 8.270 nan 0.000 0.456 176 I N 3.505 124.129 120.570 0.090 0.000 2.428 176 I HA 0.151 4.330 4.170 0.015 0.000 0.289 176 I C 0.859 177.049 176.117 0.121 0.000 1.019 176 I CA 0.261 61.667 61.300 0.177 0.000 1.351 176 I CB 1.676 39.840 38.000 0.274 0.000 1.412 176 I HN 0.657 nan 8.210 nan 0.000 0.513 177 T N -0.049 114.585 114.554 0.132 0.000 2.926 177 T HA 0.398 4.757 4.350 0.015 0.000 0.289 177 T C 0.490 175.249 174.700 0.099 0.000 1.054 177 T CA -0.671 61.478 62.100 0.080 0.000 1.015 177 T CB 1.296 70.189 68.868 0.042 0.000 1.167 177 T HN 0.428 nan 8.240 nan 0.000 0.526 178 D N 0.427 120.858 120.400 0.053 0.000 2.309 178 D HA -0.035 4.614 4.640 0.015 0.000 0.212 178 D C 1.395 177.715 176.300 0.034 0.000 0.968 178 D CA 0.733 54.754 54.000 0.035 0.000 0.882 178 D CB -0.146 40.645 40.800 -0.016 0.000 0.918 178 D HN 0.488 nan 8.370 nan 0.000 0.503 179 N N 0.259 118.989 118.700 0.050 0.000 2.515 179 N HA 0.006 4.755 4.740 0.015 0.000 0.191 179 N C 0.395 176.015 175.510 0.183 0.000 1.182 179 N CA 0.364 53.460 53.050 0.076 0.000 0.879 179 N CB 0.127 38.626 38.487 0.019 0.000 0.984 179 N HN 0.433 nan 8.380 nan 0.000 0.453 180 M N -1.193 118.538 119.600 0.218 0.000 2.575 180 M HA 0.593 5.082 4.480 0.015 0.000 0.284 180 M C -1.393 175.062 176.300 0.258 0.000 1.253 180 M CA -1.121 54.299 55.300 0.199 0.000 0.861 180 M CB 2.417 35.171 32.600 0.256 0.000 1.733 180 M HN -0.155 nan 8.290 nan 0.000 0.462 181 F N -0.059 119.972 119.950 0.134 0.000 2.685 181 F HA 0.931 5.467 4.527 0.015 0.000 0.315 181 F C -1.203 174.464 175.800 -0.223 0.000 1.126 181 F CA -1.368 56.610 58.000 -0.037 0.000 0.950 181 F CB 0.862 39.810 39.000 -0.086 0.000 1.360 181 F HN 1.114 nan 8.300 nan 0.000 0.469 182 c N 1.359 119.901 118.600 -0.096 0.000 2.848 182 c HA 1.041 5.620 4.570 0.015 0.000 0.317 182 c C -0.679 173.324 174.090 -0.145 0.000 1.260 182 c CA -0.049 56.011 56.329 -0.449 0.000 1.656 182 c CB 0.914 42.660 42.510 -1.273 0.000 2.174 182 c HN 1.695 nan 8.230 nan 0.000 0.479 183 A N 0.809 123.585 122.820 -0.074 0.000 2.572 183 A HA 0.745 5.074 4.320 0.015 0.000 0.295 183 A C -1.632 176.019 177.584 0.112 0.000 1.072 183 A CA -0.514 51.493 52.037 -0.050 0.000 0.691 183 A CB 0.644 19.536 19.000 -0.181 0.000 1.291 183 A HN 0.938 nan 8.150 nan 0.000 0.404 184 Y N 1.714 122.094 120.300 0.134 0.000 2.346 184 Y HA 0.178 4.737 4.550 0.015 0.000 0.330 184 Y C 1.695 177.666 175.900 0.118 0.000 1.178 184 Y CA 0.042 58.212 58.100 0.116 0.000 1.331 184 Y CB 1.022 39.522 38.460 0.068 0.000 1.253 184 Y HN 0.681 nan 8.280 nan 0.000 0.529 185 K N 1.465 122.052 120.400 0.312 0.000 2.362 185 K HA -0.121 4.208 4.320 0.015 0.000 0.200 185 K C 0.356 177.041 176.600 0.141 0.000 1.046 185 K CA 0.484 56.921 56.287 0.250 0.000 0.952 185 K CB -0.134 32.498 32.500 0.219 0.000 0.753 185 K HN 0.593 nan 8.250 nan 0.000 0.466 186 K N 1.088 121.439 120.400 -0.082 0.000 7.206 186 K HA -0.227 4.102 4.320 0.015 0.000 0.574 186 K C -0.595 175.910 176.600 -0.160 0.000 2.585 186 K CA 0.744 56.869 56.287 -0.270 0.000 2.031 186 K CB -0.044 32.023 32.500 -0.721 0.000 2.135 186 K HN 0.296 nan 8.250 nan 0.000 0.221 187 R N 0.865 121.261 120.500 -0.173 0.000 2.807 187 R HA 0.795 5.144 4.340 0.015 0.000 0.276 187 R C -0.774 175.557 176.300 0.053 0.000 0.979 187 R CA -0.173 55.919 56.100 -0.013 0.000 0.928 187 R CB 1.994 32.287 30.300 -0.012 0.000 1.191 187 R HN 0.975 nan 8.270 nan 0.000 0.471 188 G N 2.155 111.043 108.800 0.147 0.000 2.351 188 G HA2 0.319 4.288 3.960 0.015 0.000 0.296 188 G HA3 0.319 4.288 3.960 0.015 0.000 0.296 188 G C -2.192 172.819 174.900 0.185 0.000 1.685 188 G CA -0.483 44.726 45.100 0.181 0.000 0.936 188 G HN 0.602 nan 8.290 nan 0.000 0.714 189 D N -0.548 119.941 120.400 0.148 0.000 2.755 189 D HA 0.699 5.348 4.640 0.015 0.000 0.277 189 D C 0.213 176.591 176.300 0.130 0.000 1.261 189 D CA 0.537 54.624 54.000 0.145 0.000 0.759 189 D CB 1.595 42.456 40.800 0.102 0.000 1.279 189 D HN 1.029 nan 8.370 nan 0.000 0.420 190 A N -0.075 122.825 122.820 0.133 0.000 2.259 190 A HA 0.785 5.114 4.320 0.015 0.000 0.278 190 A C 0.073 177.701 177.584 0.074 0.000 1.107 190 A CA -0.033 52.069 52.037 0.108 0.000 0.828 190 A CB 0.722 19.780 19.000 0.096 0.000 1.111 190 A HN 0.715 nan 8.150 nan 0.000 0.498 191 c N -1.735 116.909 118.600 0.073 0.000 3.266 191 c HA 0.413 4.992 4.570 0.015 0.000 0.369 191 c C -0.855 173.284 174.090 0.082 0.000 1.580 191 c CA -0.631 55.739 56.329 0.070 0.000 1.165 191 c CB 0.210 42.760 42.510 0.066 0.000 1.835 191 c HN 0.936 nan 8.230 nan 0.000 0.433 192 E N 0.583 120.831 120.200 0.080 0.000 2.606 192 E HA 0.343 4.702 4.350 0.015 0.000 0.248 192 E C 0.919 177.582 176.600 0.105 0.000 1.005 192 E CA 1.448 57.902 56.400 0.090 0.000 0.946 192 E CB 0.057 29.802 29.700 0.075 0.000 0.928 192 E HN 1.211 nan 8.360 nan 0.000 0.494 193 G N 4.046 112.919 108.800 0.122 0.000 2.218 193 G HA2 -0.212 3.757 3.960 0.015 0.000 0.216 193 G HA3 -0.212 3.757 3.960 0.015 0.000 0.216 193 G C 0.549 175.546 174.900 0.161 0.000 0.994 193 G CA 0.001 45.187 45.100 0.144 0.000 0.637 193 G HN 0.568 nan 8.290 nan 0.000 0.505 194 D N 1.024 121.505 120.400 0.135 0.000 2.348 194 D HA 0.216 4.865 4.640 0.015 0.000 0.211 194 D C 1.424 177.804 176.300 0.133 0.000 0.998 194 D CA 0.631 54.706 54.000 0.125 0.000 0.873 194 D CB 0.179 41.039 40.800 0.101 0.000 0.925 194 D HN 0.334 nan 8.370 nan 0.000 0.524 195 S N -0.521 115.265 115.700 0.143 0.000 2.553 195 S HA 0.205 4.684 4.470 0.015 0.000 0.293 195 S C 1.638 176.303 174.600 0.110 0.000 1.296 195 S CA 1.020 59.309 58.200 0.149 0.000 1.046 195 S CB 0.661 63.983 63.200 0.203 0.000 0.810 195 S HN 0.500 nan 8.310 nan 0.000 0.505 196 G N 2.148 110.997 108.800 0.082 0.000 2.284 196 G HA2 -0.250 3.719 3.960 0.015 0.000 0.261 196 G HA3 -0.250 3.719 3.960 0.015 0.000 0.261 196 G C 0.548 175.531 174.900 0.138 0.000 0.997 196 G CA 0.324 45.471 45.100 0.079 0.000 0.621 196 G HN 1.280 nan 8.290 nan 0.000 0.534 197 G N 1.038 109.929 108.800 0.151 0.000 2.583 197 G HA2 0.388 4.357 3.960 0.015 0.000 0.230 197 G HA3 0.388 4.357 3.960 0.015 0.000 0.230 197 G C -1.971 173.059 174.900 0.215 0.000 1.249 197 G CA 0.470 45.672 45.100 0.169 0.000 0.857 197 G HN 0.467 nan 8.290 nan 0.000 0.569 198 P HA 0.335 nan 4.420 nan 0.000 0.294 198 P C -1.048 176.417 177.300 0.275 0.000 1.294 198 P CA -0.628 62.614 63.100 0.236 0.000 0.827 198 P CB 1.127 32.950 31.700 0.205 0.000 0.992 199 F N 5.008 125.070 119.950 0.187 0.000 2.375 199 F HA 0.515 5.050 4.527 0.015 0.000 0.361 199 F C -0.638 175.241 175.800 0.131 0.000 1.117 199 F CA -0.661 57.430 58.000 0.151 0.000 1.037 199 F CB 0.736 39.799 39.000 0.104 0.000 1.192 199 F HN 0.199 nan 8.300 nan 0.000 0.452 200 V N 3.801 123.476 119.914 -0.397 0.000 3.158 200 V HA 0.749 4.878 4.120 0.015 0.000 0.315 200 V C -0.697 175.285 176.094 -0.187 0.000 1.148 200 V CA -1.112 61.102 62.300 -0.145 0.000 1.042 200 V CB 2.167 34.029 31.823 0.066 0.000 1.101 200 V HN 0.848 nan 8.190 nan 0.000 0.448 201 M N 1.513 121.154 119.600 0.068 0.000 2.471 201 M HA 0.477 4.966 4.480 0.015 0.000 0.284 201 M C -1.433 174.786 176.300 -0.135 0.000 1.203 201 M CA -0.616 54.665 55.300 -0.032 0.000 0.915 201 M CB 2.908 35.484 32.600 -0.039 0.000 1.734 201 M HN 0.896 nan 8.290 nan 0.000 0.485 202 K N 1.024 121.093 120.400 -0.553 0.000 2.293 202 K HA 0.558 4.886 4.320 0.015 0.000 0.267 202 K C 0.040 176.413 176.600 -0.379 0.000 1.010 202 K CA -0.493 55.336 56.287 -0.763 0.000 0.875 202 K CB 2.065 33.529 32.500 -1.726 0.000 1.106 202 K HN 0.640 nan 8.250 nan 0.000 0.450 203 S N 3.759 119.387 115.700 -0.121 0.000 2.191 203 S HA -0.246 4.233 4.470 0.015 0.000 0.225 203 S C 0.785 175.297 174.600 -0.146 0.000 1.389 203 S CA 1.723 59.875 58.200 -0.080 0.000 2.444 203 S CB -0.611 62.640 63.200 0.085 0.000 0.434 203 S HN 1.127 nan 8.310 nan 0.000 0.350 204 N N 1.273 119.965 118.700 -0.014 0.000 2.339 204 N HA -0.346 4.403 4.740 0.015 0.000 0.233 204 N C 0.222 175.716 175.510 -0.026 0.000 1.347 204 N CA 1.897 54.946 53.050 -0.001 0.000 0.817 204 N CB -2.594 35.919 38.487 0.045 0.000 1.269 204 N HN 0.794 nan 8.380 nan 0.000 0.608 205 N N -2.437 116.222 118.700 -0.068 0.000 2.778 205 N HA -0.255 4.494 4.740 0.015 0.000 0.249 205 N C -0.947 174.471 175.510 -0.154 0.000 1.069 205 N CA 1.017 53.994 53.050 -0.122 0.000 0.831 205 N CB -0.415 38.027 38.487 -0.074 0.000 1.142 205 N HN 0.576 nan 8.380 nan 0.000 0.573 206 R N -0.473 119.950 120.500 -0.128 0.000 2.532 206 R HA 0.303 4.652 4.340 0.015 0.000 0.272 206 R C -0.568 175.542 176.300 -0.315 0.000 1.032 206 R CA -0.262 55.734 56.100 -0.173 0.000 1.089 206 R CB 0.574 30.730 30.300 -0.239 0.000 1.098 206 R HN 0.069 nan 8.270 nan 0.000 0.526 207 W N 1.019 122.128 121.300 -0.319 0.000 2.417 207 W HA 0.311 4.980 4.660 0.014 0.000 0.317 207 W C -0.504 175.641 176.519 -0.624 0.000 1.121 207 W CA -0.036 57.103 57.345 -0.343 0.000 1.208 207 W CB 0.581 29.828 29.460 -0.356 0.000 1.253 207 W HN 0.385 nan 8.180 nan 0.000 0.533 208 Y N 0.987 121.265 120.300 -0.036 0.000 2.446 208 Y HA 0.264 4.823 4.550 0.014 0.000 0.345 208 Y C 0.085 175.947 175.900 -0.064 0.000 0.984 208 Y CA -1.346 56.709 58.100 -0.076 0.000 1.058 208 Y CB 1.908 40.337 38.460 -0.050 0.000 1.220 208 Y HN 0.288 nan 8.280 nan 0.000 0.455 209 Q N 2.868 122.712 119.800 0.073 0.000 2.322 209 Q HA 0.252 4.601 4.340 0.015 0.000 0.256 209 Q C -0.135 175.994 176.000 0.215 0.000 0.960 209 Q CA -0.468 55.390 55.803 0.091 0.000 0.934 209 Q CB 0.779 29.539 28.738 0.037 0.000 1.200 209 Q HN 0.762 nan 8.270 nan 0.000 0.435 210 M N 1.829 121.617 119.600 0.313 0.000 2.534 210 M HA 0.309 4.798 4.480 0.015 0.000 0.263 210 M C 0.611 177.143 176.300 0.387 0.000 1.152 210 M CA 0.515 56.004 55.300 0.314 0.000 1.145 210 M CB 0.416 33.189 32.600 0.287 0.000 1.333 210 M HN 0.599 nan 8.290 nan 0.000 0.477 211 G N -0.033 109.064 108.800 0.494 0.000 2.660 211 G HA2 0.679 4.648 3.960 0.015 0.000 0.290 211 G HA3 0.679 4.648 3.960 0.015 0.000 0.290 211 G C -1.560 173.557 174.900 0.361 0.000 1.432 211 G CA -0.647 44.674 45.100 0.368 0.000 0.807 211 G HN 0.090 nan 8.290 nan 0.000 0.485 212 I N 0.769 121.495 120.570 0.259 0.000 2.404 212 I HA 0.263 4.442 4.170 0.015 0.000 0.293 212 I C 0.178 176.417 176.117 0.203 0.000 0.992 212 I CA -1.045 60.399 61.300 0.240 0.000 1.149 212 I CB 2.188 40.288 38.000 0.167 0.000 1.315 212 I HN 0.119 nan 8.210 nan 0.000 0.446 213 V N 5.728 125.766 119.914 0.206 0.000 2.452 213 V HA -0.065 4.064 4.120 0.015 0.000 0.286 213 V C 0.952 177.036 176.094 -0.015 0.000 0.995 213 V CA 0.727 63.009 62.300 -0.030 0.000 1.116 213 V CB 0.517 32.381 31.823 0.068 0.000 0.954 213 V HN 0.965 nan 8.190 nan 0.000 0.473 214 S N 5.690 121.307 115.700 -0.140 0.000 2.559 214 S HA 0.289 4.768 4.470 0.015 0.000 0.212 214 S C 0.101 174.828 174.600 0.211 0.000 0.994 214 S CA 0.050 58.331 58.200 0.134 0.000 0.903 214 S CB 0.445 63.745 63.200 0.166 0.000 0.861 214 S HN 0.871 nan 8.310 nan 0.000 0.601 215 W N -0.133 121.116 121.300 -0.085 0.000 3.146 215 W HA 0.647 5.316 4.660 0.015 0.000 0.319 215 W C -0.682 175.817 176.519 -0.034 0.000 1.258 215 W CA -0.727 56.560 57.345 -0.096 0.000 1.189 215 W CB 0.382 29.751 29.460 -0.152 0.000 1.412 215 W HN 0.433 nan 8.180 nan 0.000 0.567 216 G N 0.588 109.514 108.800 0.210 0.000 2.682 216 G HA2 0.567 4.536 3.960 0.015 0.000 0.290 216 G HA3 0.567 4.536 3.960 0.015 0.000 0.290 216 G C -1.925 173.135 174.900 0.267 0.000 1.425 216 G CA -0.786 44.376 45.100 0.103 0.000 0.807 216 G HN 0.502 nan 8.290 nan 0.000 0.482 220 c N 0.749 119.374 118.600 0.043 0.000 2.814 220 c HA 0.755 5.334 4.570 0.015 0.000 0.242 220 c C 0.394 174.505 174.090 0.034 0.000 1.704 220 c CA -0.455 55.900 56.329 0.043 0.000 1.608 220 c CB -1.709 40.829 42.510 0.048 0.000 2.939 220 c HN 0.529 nan 8.230 nan 0.000 0.512 221 R N 0.420 120.910 120.500 -0.016 0.000 2.725 221 R HA 0.190 4.539 4.340 0.015 0.000 0.254 221 R C -1.076 175.188 176.300 -0.060 0.000 1.076 221 R CA -0.749 55.338 56.100 -0.021 0.000 0.940 221 R CB 1.289 31.587 30.300 -0.004 0.000 1.260 221 R HN 0.269 nan 8.270 nan 0.000 0.466 222 K N 0.509 120.883 120.400 -0.045 0.000 2.489 222 K HA 0.105 4.434 4.320 0.015 0.000 0.278 222 K C 0.986 177.536 176.600 -0.083 0.000 1.000 222 K CA 1.903 58.153 56.287 -0.061 0.000 1.012 222 K CB 0.302 32.788 32.500 -0.024 0.000 0.903 222 K HN 0.746 nan 8.250 nan 0.000 0.485 223 G N 2.709 111.425 108.800 -0.140 0.000 2.267 223 G HA2 -0.233 3.736 3.960 0.015 0.000 0.257 223 G HA3 -0.233 3.736 3.960 0.015 0.000 0.257 223 G C -0.183 174.587 174.900 -0.217 0.000 0.998 223 G CA 0.251 45.284 45.100 -0.112 0.000 0.620 223 G HN 0.529 nan 8.290 nan 0.000 0.529 224 K N 0.120 120.354 120.400 -0.275 0.000 2.110 224 K HA 0.695 5.024 4.320 0.015 0.000 0.263 224 K C -0.664 175.658 176.600 -0.465 0.000 0.975 224 K CA -0.468 55.705 56.287 -0.190 0.000 0.895 224 K CB 1.179 33.661 32.500 -0.029 0.000 1.060 224 K HN 0.298 nan 8.250 nan 0.000 0.448 225 Y N -1.307 119.051 120.300 0.097 0.000 2.562 225 Y HA 0.458 5.017 4.550 0.015 0.000 0.343 225 Y C 0.952 176.825 175.900 -0.044 0.000 1.025 225 Y CA -1.031 57.060 58.100 -0.015 0.000 1.082 225 Y CB 1.820 40.186 38.460 -0.157 0.000 1.264 225 Y HN 0.659 nan 8.280 nan 0.000 0.478 226 G N 1.041 109.866 108.800 0.041 0.000 2.377 226 G HA2 0.520 4.489 3.960 0.015 0.000 0.299 226 G HA3 0.520 4.489 3.960 0.015 0.000 0.299 226 G C -1.568 173.131 174.900 -0.335 0.000 1.150 226 G CA -0.233 44.825 45.100 -0.070 0.000 0.847 226 G HN 0.294 nan 8.290 nan 0.000 0.501 227 F N 0.491 119.970 119.950 -0.785 0.000 2.480 227 F HA 0.603 5.139 4.527 0.015 0.000 0.329 227 F C -0.463 174.750 175.800 -0.979 0.000 1.091 227 F CA -0.722 56.785 58.000 -0.822 0.000 0.972 227 F CB 2.001 40.216 39.000 -1.309 0.000 1.150 227 F HN 0.325 nan 8.300 nan 0.000 0.467 228 Y N -0.701 119.249 120.300 -0.584 0.000 2.536 228 Y HA 0.454 5.012 4.550 0.015 0.000 0.347 228 Y C 0.090 175.679 175.900 -0.519 0.000 1.000 228 Y CA -1.787 55.957 58.100 -0.593 0.000 1.051 228 Y CB 1.237 39.135 38.460 -0.937 0.000 1.259 228 Y HN 0.372 nan 8.280 nan 0.000 0.468 229 T N 2.352 116.862 114.554 -0.075 0.000 2.769 229 T HA -0.025 4.334 4.350 0.015 0.000 0.293 229 T C -0.103 174.646 174.700 0.080 0.000 0.931 229 T CA -0.154 61.971 62.100 0.041 0.000 1.139 229 T CB -0.387 68.545 68.868 0.106 0.000 0.881 229 T HN 0.472 nan 8.240 nan 0.000 0.532 230 H N 5.256 124.371 119.070 0.076 0.000 3.362 230 H HA 0.065 4.630 4.556 0.015 0.000 0.248 230 H C 1.108 176.569 175.328 0.222 0.000 1.276 230 H CA -0.341 55.863 56.048 0.261 0.000 1.520 230 H CB -0.201 29.724 29.762 0.272 0.000 1.624 230 H HN 0.405 nan 8.280 nan 0.000 0.502 231 V N 6.262 126.360 119.914 0.308 0.000 2.215 231 V HA -0.355 3.774 4.120 0.015 0.000 0.249 231 V C 2.290 178.570 176.094 0.309 0.000 1.054 231 V CA 2.281 64.752 62.300 0.285 0.000 1.012 231 V CB -1.072 30.903 31.823 0.254 0.000 0.639 231 V HN 0.705 nan 8.190 nan 0.000 0.448 232 F N 1.436 121.553 119.950 0.278 0.000 2.111 232 F HA -0.302 4.235 4.527 0.017 0.000 0.300 232 F C 2.543 178.491 175.800 0.248 0.000 1.088 232 F CA 2.448 60.598 58.000 0.250 0.000 1.243 232 F CB -0.427 38.711 39.000 0.230 0.000 0.996 232 F HN -0.006 nan 8.300 nan 0.000 0.483 233 R N 0.108 120.599 120.500 -0.015 0.000 2.293 233 R HA -0.036 4.313 4.340 0.015 0.000 0.219 233 R C 1.284 177.472 176.300 -0.187 0.000 1.091 233 R CA 1.261 57.197 56.100 -0.274 0.000 1.004 233 R CB -0.233 29.917 30.300 -0.250 0.000 0.865 233 R HN 0.510 nan 8.270 nan 0.000 0.469 234 L N -0.705 120.486 121.223 -0.054 0.000 2.858 234 L HA 0.180 4.529 4.340 0.015 0.000 0.251 234 L C 1.752 178.697 176.870 0.126 0.000 1.149 234 L CA -0.147 54.741 54.840 0.080 0.000 0.955 234 L CB 0.130 42.285 42.059 0.159 0.000 1.289 234 L HN 0.060 nan 8.230 nan 0.000 0.542 235 K N 1.844 122.221 120.400 -0.039 0.000 2.280 235 K HA -0.162 4.167 4.320 0.015 0.000 0.202 235 K C 1.961 178.546 176.600 -0.025 0.000 1.047 235 K CA 1.158 57.435 56.287 -0.016 0.000 0.942 235 K CB 0.225 32.705 32.500 -0.033 0.000 0.739 235 K HN 0.350 nan 8.250 nan 0.000 0.457 236 K N -0.671 119.706 120.400 -0.039 0.000 2.147 236 K HA -0.195 4.134 4.320 0.015 0.000 0.205 236 K C 1.946 178.583 176.600 0.061 0.000 1.049 236 K CA 1.314 57.600 56.287 -0.001 0.000 0.936 236 K CB -0.512 31.986 32.500 -0.004 0.000 0.722 236 K HN 0.304 nan 8.250 nan 0.000 0.446 237 W N 2.542 123.823 121.300 -0.031 0.000 2.441 237 W HA 0.087 4.753 4.660 0.010 0.000 0.302 237 W C 1.750 178.226 176.519 -0.072 0.000 1.191 237 W CA 0.612 57.944 57.345 -0.022 0.000 1.327 237 W CB -0.236 29.260 29.460 0.060 0.000 1.128 237 W HN -0.134 nan 8.180 nan 0.000 0.522 238 I N 1.054 121.439 120.570 -0.309 0.000 2.118 238 I HA -0.431 3.748 4.170 0.015 0.000 0.241 238 I C 2.529 178.291 176.117 -0.592 0.000 1.070 238 I CA 2.106 63.027 61.300 -0.633 0.000 1.327 238 I CB -0.894 36.957 38.000 -0.248 0.000 1.034 238 I HN 0.089 nan 8.210 nan 0.000 0.405 239 Q N 0.294 119.896 119.800 -0.330 0.000 2.181 239 Q HA -0.270 4.079 4.340 0.015 0.000 0.205 239 Q C 2.193 178.025 176.000 -0.280 0.000 0.980 239 Q CA 1.576 57.219 55.803 -0.266 0.000 0.862 239 Q CB -0.133 28.524 28.738 -0.135 0.000 0.905 239 Q HN 0.397 nan 8.270 nan 0.000 0.429 240 K N 0.328 120.553 120.400 -0.291 0.000 1.985 240 K HA -0.163 4.166 4.320 0.015 0.000 0.210 240 K C 2.078 178.530 176.600 -0.247 0.000 1.047 240 K CA 1.673 57.833 56.287 -0.211 0.000 0.932 240 K CB -0.096 32.323 32.500 -0.135 0.000 0.716 240 K HN 0.236 nan 8.250 nan 0.000 0.439 241 V N -0.739 118.858 119.914 -0.529 0.000 2.427 241 V HA -0.164 3.965 4.120 0.015 0.000 0.248 241 V C 2.128 177.938 176.094 -0.474 0.000 1.051 241 V CA 1.352 63.340 62.300 -0.520 0.000 1.048 241 V CB -0.569 30.591 31.823 -1.104 0.000 0.666 241 V HN 0.271 nan 8.190 nan 0.000 0.456 242 I N 2.483 122.594 120.570 -0.765 0.000 2.072 242 I HA -0.232 3.947 4.170 0.015 0.000 0.235 242 I C 2.678 178.633 176.117 -0.270 0.000 1.058 242 I CA 2.557 63.371 61.300 -0.810 0.000 1.320 242 I CB -0.778 36.684 38.000 -0.896 0.000 1.047 242 I HN 0.521 nan 8.210 nan 0.000 0.397 243 D N 0.278 120.556 120.400 -0.204 0.000 2.221 243 D HA -0.291 4.358 4.640 0.015 0.000 0.204 243 D C 1.951 178.226 176.300 -0.042 0.000 0.982 243 D CA 1.369 55.317 54.000 -0.086 0.000 0.857 243 D CB -0.396 40.355 40.800 -0.082 0.000 0.934 243 D HN 0.483 nan 8.370 nan 0.000 0.475 244 Q N -0.858 118.921 119.800 -0.035 0.000 2.008 244 Q HA -0.013 4.336 4.340 0.015 0.000 0.196 244 Q C 0.522 176.436 176.000 -0.144 0.000 0.973 244 Q CA 0.621 56.355 55.803 -0.116 0.000 0.826 244 Q CB -0.070 28.556 28.738 -0.186 0.000 0.894 244 Q HN 0.330 nan 8.270 nan 0.000 0.439 245 F N 1.273 121.232 119.950 0.015 0.000 2.869 245 F HA 0.360 4.896 4.527 0.015 0.000 0.298 245 F C 0.720 176.664 175.800 0.239 0.000 1.235 245 F CA 0.482 58.570 58.000 0.146 0.000 1.402 245 F CB -0.059 39.068 39.000 0.210 0.000 1.142 245 F HN 0.225 nan 8.300 nan 0.000 0.529 246 G N 1.219 110.176 108.800 0.262 0.000 2.728 246 G HA2 0.009 3.978 3.960 0.015 0.000 0.686 246 G HA3 0.009 3.978 3.960 0.015 0.000 0.686 246 G C -0.627 174.496 174.900 0.372 0.000 1.337 246 G CA -0.510 44.738 45.100 0.246 0.000 0.861 246 G HN 0.430 nan 8.290 nan 0.000 0.597 247 E N 0.000 120.362 120.200 0.270 0.000 2.725 247 E HA 0.000 4.359 4.350 0.015 0.000 0.291 247 E CA 0.000 56.591 56.400 0.318 0.000 0.976 247 E CB 0.000 29.787 29.700 0.145 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440