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 1oy1_1_B DATA FIRST_RESID 3 DATA SEQUENCE TXKKIGVILS GCGVYDGSEI HEAVLTLLAI SRSGAQAVCF APDKQQVDVI DATA SEQUENCE NHLTGEAXTE TRNVLIEAAR ITRGEIRPLA QADAAELDAL IVPGGFGAAK DATA SEQUENCE NLSNFASLGS ECTVDRELKA LAQAXHQAGK PLGFXCIAPA XLPKIFDFPL DATA SEQUENCE RLTIGTDIDT AEVLEEXGAE HVPCPVDDIV VDEDNKIVTT PAYXLAQNIA DATA SEQUENCE EAASGIDKLV SRVLVLAEL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.006 0.000 1.109 3 T CA 0.000 62.103 62.100 0.004 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 6 K N 2.708 123.128 120.400 0.033 0.000 2.276 6 K HA 0.367 4.687 4.320 0.001 0.000 0.285 6 K C -0.157 176.477 176.600 0.057 0.000 1.062 6 K CA -0.571 55.742 56.287 0.043 0.000 0.918 6 K CB 0.550 33.084 32.500 0.056 0.000 1.055 6 K HN 0.286 nan 8.250 nan 0.000 0.477 7 I N 2.888 123.489 120.570 0.052 0.000 2.328 7 I HA 0.173 4.343 4.170 0.001 0.000 0.287 7 I C 0.864 177.032 176.117 0.085 0.000 1.012 7 I CA -0.577 60.759 61.300 0.061 0.000 1.195 7 I CB 0.813 38.837 38.000 0.040 0.000 1.350 7 I HN 0.620 nan 8.210 nan 0.000 0.464 8 G N 5.809 114.688 108.800 0.132 0.000 2.406 8 G HA2 0.429 4.390 3.960 0.001 0.000 0.251 8 G HA3 0.429 4.390 3.960 0.001 0.000 0.251 8 G C -0.417 174.568 174.900 0.142 0.000 1.271 8 G CA -0.127 45.106 45.100 0.222 0.000 0.859 8 G HN 0.386 nan 8.290 nan 0.000 0.540 9 V N 4.339 124.341 119.914 0.147 0.000 2.443 9 V HA 0.263 4.384 4.120 0.001 0.000 0.293 9 V C -0.507 175.643 176.094 0.093 0.000 1.021 9 V CA -0.904 61.434 62.300 0.062 0.000 0.848 9 V CB 1.546 33.375 31.823 0.009 0.000 0.998 9 V HN 0.558 nan 8.190 nan 0.000 0.424 10 I N 6.131 126.723 120.570 0.037 0.000 2.304 10 I HA 0.440 4.611 4.170 0.001 0.000 0.291 10 I C 0.002 176.121 176.117 0.004 0.000 1.018 10 I CA -0.244 61.083 61.300 0.044 0.000 1.260 10 I CB 1.050 39.043 38.000 -0.011 0.000 1.390 10 I HN 0.398 nan 8.210 nan 0.000 0.475 11 L N 5.220 126.460 121.223 0.029 0.000 2.352 11 L HA 0.479 4.819 4.340 0.001 0.000 0.269 11 L C 0.890 177.774 176.870 0.023 0.000 1.034 11 L CA -0.305 54.542 54.840 0.012 0.000 0.806 11 L CB 1.784 43.845 42.059 0.004 0.000 1.244 11 L HN 0.705 nan 8.230 nan 0.000 0.447 12 S N -0.983 114.729 115.700 0.020 0.000 2.937 12 S HA 0.630 5.100 4.470 0.001 0.000 0.252 12 S C 0.120 174.743 174.600 0.037 0.000 1.022 12 S CA -0.007 58.213 58.200 0.035 0.000 1.079 12 S CB 0.713 63.940 63.200 0.045 0.000 1.035 12 S HN 1.109 nan 8.310 nan 0.000 0.594 13 G N -0.032 108.781 108.800 0.022 0.000 2.325 13 G HA2 0.211 4.171 3.960 0.001 0.000 0.285 13 G HA3 0.211 4.171 3.960 0.001 0.000 0.285 13 G C -1.284 173.611 174.900 -0.008 0.000 1.303 13 G CA -0.261 44.851 45.100 0.019 0.000 0.970 13 G HN 0.767 nan 8.290 nan 0.000 0.490 14 C N 1.465 120.752 119.300 -0.022 0.000 3.188 14 C HA 0.889 5.350 4.460 0.001 0.000 0.230 14 C C 0.574 175.474 174.990 -0.150 0.000 1.239 14 C CA 1.150 60.126 59.018 -0.071 0.000 1.494 14 C CB -0.899 26.803 27.740 -0.063 0.000 1.798 14 C HN 2.408 nan 8.230 nan 0.000 0.458 15 G N 2.988 111.679 108.800 -0.182 0.000 2.301 15 G HA2 0.218 4.178 3.960 0.001 0.000 0.290 15 G HA3 0.218 4.178 3.960 0.001 0.000 0.290 15 G C -0.032 174.745 174.900 -0.205 0.000 1.669 15 G CA -0.116 44.762 45.100 -0.369 0.000 0.945 15 G HN 0.775 nan 8.290 nan 0.000 0.710 16 V N 1.312 121.008 119.914 -0.365 0.000 2.233 16 V HA -0.379 3.741 4.120 0.001 0.000 0.256 16 V C 2.315 178.217 176.094 -0.319 0.000 1.069 16 V CA 2.791 64.809 62.300 -0.471 0.000 1.054 16 V CB -1.486 29.804 31.823 -0.889 0.000 0.664 16 V HN 0.786 nan 8.190 nan 0.000 0.453 17 Y N -0.049 120.268 120.300 0.027 0.000 2.263 17 Y HA -0.125 4.425 4.550 0.000 0.000 0.292 17 Y C 2.632 178.614 175.900 0.137 0.000 1.130 17 Y CA 0.977 59.070 58.100 -0.012 0.000 1.179 17 Y CB -0.290 38.018 38.460 -0.252 0.000 0.998 17 Y HN 0.265 nan 8.280 nan 0.000 0.532 18 D N -0.757 119.825 120.400 0.302 0.000 2.216 18 D HA 0.103 4.743 4.640 0.001 0.000 0.208 18 D C 1.343 177.738 176.300 0.157 0.000 0.960 18 D CA 1.295 55.430 54.000 0.225 0.000 0.861 18 D CB 0.233 41.181 40.800 0.247 0.000 0.985 18 D HN 0.415 nan 8.370 nan 0.000 0.493 19 G N -0.597 108.272 108.800 0.115 0.000 3.159 19 G HA2 0.225 4.186 3.960 0.001 0.000 0.150 19 G HA3 0.225 4.186 3.960 0.001 0.000 0.150 19 G C -0.881 174.041 174.900 0.036 0.000 1.193 19 G CA -0.247 44.898 45.100 0.074 0.000 1.177 19 G HN 0.026 nan 8.290 nan 0.000 0.635 20 S N 1.030 116.731 115.700 0.001 0.000 2.549 20 S HA 0.361 4.832 4.470 0.001 0.000 0.279 20 S C 0.073 174.630 174.600 -0.072 0.000 1.321 20 S CA -0.137 58.051 58.200 -0.020 0.000 1.054 20 S CB 1.475 64.663 63.200 -0.019 0.000 0.899 20 S HN 0.586 nan 8.310 nan 0.000 0.497 21 E N 2.909 123.066 120.200 -0.072 0.000 2.292 21 E HA 0.061 4.411 4.350 0.001 0.000 0.265 21 E C 0.600 177.145 176.600 -0.093 0.000 1.093 21 E CA 0.213 56.532 56.400 -0.136 0.000 0.922 21 E CB -0.265 29.392 29.700 -0.070 0.000 1.001 21 E HN 0.583 nan 8.360 nan 0.000 0.444 22 I N 4.097 124.575 120.570 -0.153 0.000 2.208 22 I HA -0.360 3.811 4.170 0.001 0.000 0.245 22 I C 1.796 177.961 176.117 0.081 0.000 1.097 22 I CA 1.385 62.648 61.300 -0.061 0.000 1.363 22 I CB -0.377 37.565 38.000 -0.098 0.000 1.051 22 I HN 0.726 nan 8.210 nan 0.000 0.413 23 H N 0.317 119.357 119.070 -0.050 0.000 2.293 23 H HA -0.160 4.397 4.556 0.001 0.000 0.300 23 H C 2.226 177.596 175.328 0.070 0.000 1.082 23 H CA 1.220 57.291 56.048 0.038 0.000 1.308 23 H CB -0.010 29.843 29.762 0.151 0.000 1.375 23 H HN 0.370 nan 8.280 nan 0.000 0.495 24 E N 0.717 121.063 120.200 0.242 0.000 2.097 24 E HA -0.210 4.140 4.350 0.001 0.000 0.196 24 E C 2.454 179.097 176.600 0.072 0.000 1.000 24 E CA 0.776 57.264 56.400 0.147 0.000 0.804 24 E CB -0.063 29.718 29.700 0.134 0.000 0.740 24 E HN 0.440 nan 8.360 nan 0.000 0.454 25 A N 0.797 123.647 122.820 0.049 0.000 1.855 25 A HA -0.142 4.178 4.320 0.001 0.000 0.215 25 A C 2.522 180.115 177.584 0.015 0.000 1.191 25 A CA 1.275 53.322 52.037 0.017 0.000 0.613 25 A CB -0.749 18.250 19.000 -0.001 0.000 0.829 25 A HN 0.123 nan 8.150 nan 0.000 0.442 26 V N 0.209 120.137 119.914 0.024 0.000 2.343 26 V HA -0.260 3.861 4.120 0.001 0.000 0.247 26 V C 2.575 178.673 176.094 0.007 0.000 1.051 26 V CA 1.972 64.278 62.300 0.009 0.000 1.036 26 V CB -0.793 31.034 31.823 0.008 0.000 0.654 26 V HN 0.549 nan 8.190 nan 0.000 0.451 27 L N -0.482 120.755 121.223 0.022 0.000 2.083 27 L HA -0.168 4.172 4.340 0.001 0.000 0.209 27 L C 2.600 179.474 176.870 0.007 0.000 1.083 27 L CA 1.817 56.664 54.840 0.012 0.000 0.752 27 L CB -0.903 41.171 42.059 0.025 0.000 0.899 27 L HN 0.355 nan 8.230 nan 0.000 0.433 28 T N 0.193 114.754 114.554 0.012 0.000 2.708 28 T HA -0.145 4.206 4.350 0.001 0.000 0.266 28 T C 1.964 176.663 174.700 -0.000 0.000 1.037 28 T CA 1.188 63.291 62.100 0.006 0.000 1.146 28 T CB -0.241 68.629 68.868 0.004 0.000 0.865 28 T HN 0.186 nan 8.240 nan 0.000 0.435 29 L N 0.471 121.691 121.223 -0.004 0.000 2.079 29 L HA -0.077 4.263 4.340 0.001 0.000 0.210 29 L C 2.452 179.316 176.870 -0.010 0.000 1.081 29 L CA 0.749 55.583 54.840 -0.011 0.000 0.752 29 L CB -0.565 41.484 42.059 -0.016 0.000 0.896 29 L HN 0.221 nan 8.230 nan 0.000 0.433 30 L N 0.150 121.367 121.223 -0.010 0.000 2.046 30 L HA -0.129 4.211 4.340 0.001 0.000 0.208 30 L C 2.611 179.476 176.870 -0.009 0.000 1.077 30 L CA 2.037 56.870 54.840 -0.011 0.000 0.747 30 L CB -0.704 41.346 42.059 -0.014 0.000 0.896 30 L HN 0.131 nan 8.230 nan 0.000 0.432 31 A N -0.142 122.675 122.820 -0.006 0.000 1.898 31 A HA -0.136 4.184 4.320 0.001 0.000 0.216 31 A C 2.186 179.769 177.584 -0.001 0.000 1.181 31 A CA 1.760 53.795 52.037 -0.003 0.000 0.620 31 A CB -0.740 18.259 19.000 -0.001 0.000 0.819 31 A HN 0.464 nan 8.150 nan 0.000 0.442 32 I N -0.248 120.321 120.570 -0.001 0.000 2.163 32 I HA -0.217 3.953 4.170 0.001 0.000 0.243 32 I C 2.753 178.869 176.117 -0.002 0.000 1.085 32 I CA 1.982 63.283 61.300 0.001 0.000 1.347 32 I CB -1.301 36.698 38.000 -0.000 0.000 1.044 32 I HN 0.428 nan 8.210 nan 0.000 0.408 33 S N 0.577 116.273 115.700 -0.006 0.000 2.368 33 S HA -0.128 4.342 4.470 0.001 0.000 0.224 33 S C 2.157 176.753 174.600 -0.007 0.000 1.029 33 S CA 1.052 59.247 58.200 -0.008 0.000 0.988 33 S CB -0.101 63.092 63.200 -0.011 0.000 0.838 33 S HN 0.341 nan 8.310 nan 0.000 0.462 34 R N 0.512 121.008 120.500 -0.007 0.000 2.148 34 R HA 0.085 4.425 4.340 0.001 0.000 0.227 34 R C 1.804 178.102 176.300 -0.004 0.000 1.103 34 R CA 1.317 57.413 56.100 -0.006 0.000 0.983 34 R CB -0.322 29.974 30.300 -0.007 0.000 0.874 34 R HN 0.292 nan 8.270 nan 0.000 0.451 35 S N -0.327 115.371 115.700 -0.002 0.000 2.701 35 S HA 0.106 4.576 4.470 0.001 0.000 0.220 35 S C 1.051 175.651 174.600 0.001 0.000 0.954 35 S CA 0.562 58.762 58.200 0.000 0.000 0.936 35 S CB 0.738 63.939 63.200 0.002 0.000 0.777 35 S HN 0.654 nan 8.310 nan 0.000 0.518 36 G N 1.227 110.026 108.800 -0.001 0.000 2.166 36 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 36 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 36 G C 0.213 175.113 174.900 0.001 0.000 0.986 36 G CA 0.257 45.357 45.100 -0.001 0.000 0.683 36 G HN 0.841 nan 8.290 nan 0.000 0.527 37 A N -0.977 121.844 122.820 0.002 0.000 2.242 37 A HA 0.831 5.151 4.320 0.001 0.000 0.304 37 A C 0.354 177.939 177.584 0.002 0.000 1.100 37 A CA 0.286 52.326 52.037 0.005 0.000 0.860 37 A CB 0.791 19.797 19.000 0.010 0.000 1.168 37 A HN 0.680 nan 8.150 nan 0.000 0.503 38 Q N 0.114 119.916 119.800 0.004 0.000 2.333 38 Q HA 0.570 4.910 4.340 0.001 0.000 0.265 38 Q C -0.558 175.440 176.000 -0.004 0.000 0.989 38 Q CA -0.688 55.113 55.803 -0.003 0.000 0.842 38 Q CB 1.452 30.189 28.738 -0.002 0.000 1.262 38 Q HN 0.944 nan 8.270 nan 0.000 0.451 39 A N 3.202 126.012 122.820 -0.016 0.000 2.354 39 A HA 0.535 4.856 4.320 0.001 0.000 0.269 39 A C -0.710 176.840 177.584 -0.057 0.000 1.109 39 A CA -0.371 51.651 52.037 -0.025 0.000 0.800 39 A CB 0.820 19.801 19.000 -0.032 0.000 1.045 39 A HN 0.545 nan 8.150 nan 0.000 0.489 40 V N 2.609 122.481 119.914 -0.071 0.000 2.398 40 V HA 0.189 4.309 4.120 0.001 0.000 0.282 40 V C -0.405 175.471 176.094 -0.362 0.000 1.014 40 V CA -0.694 61.489 62.300 -0.194 0.000 0.838 40 V CB 0.634 32.413 31.823 -0.073 0.000 1.018 40 V HN 0.994 nan 8.190 nan 0.000 0.432 41 C N 5.220 124.259 119.300 -0.436 0.000 2.463 41 C HA 0.779 5.239 4.460 0.001 0.000 0.380 41 C C -0.042 174.555 174.990 -0.655 0.000 1.264 41 C CA -0.445 58.344 59.018 -0.381 0.000 2.161 41 C CB -0.358 27.270 27.740 -0.187 0.000 2.515 41 C HN 0.689 nan 8.230 nan 0.000 0.565 42 F N 0.962 120.904 119.950 -0.012 0.000 2.620 42 F HA 0.759 5.286 4.527 0.001 0.000 0.320 42 F C 0.235 176.028 175.800 -0.012 0.000 1.069 42 F CA -0.567 57.428 58.000 -0.009 0.000 0.953 42 F CB 1.448 40.444 39.000 -0.006 0.000 1.322 42 F HN 0.695 nan 8.300 nan 0.000 0.479 43 A N 1.642 124.584 122.820 0.203 0.000 2.566 43 A HA 0.733 5.053 4.320 0.001 0.000 0.297 43 A C -3.144 174.495 177.584 0.092 0.000 1.059 43 A CA -1.672 50.430 52.037 0.107 0.000 0.691 43 A CB 1.742 20.779 19.000 0.061 0.000 1.282 43 A HN 0.338 nan 8.150 nan 0.000 0.401 44 P HA 0.071 nan 4.420 nan 0.000 0.271 44 P C -0.875 176.451 177.300 0.044 0.000 1.220 44 P CA 0.301 63.429 63.100 0.047 0.000 0.768 44 P CB 0.796 32.517 31.700 0.035 0.000 0.848 45 D N 4.483 124.907 120.400 0.040 0.000 2.551 45 D HA 0.081 4.721 4.640 0.001 0.000 0.223 45 D C 0.003 176.320 176.300 0.027 0.000 1.144 45 D CA 0.079 54.100 54.000 0.034 0.000 1.025 45 D CB -0.310 40.510 40.800 0.034 0.000 1.085 45 D HN 0.396 nan 8.370 nan 0.000 0.506 46 K N 1.099 121.515 120.400 0.028 0.000 2.555 46 K HA 0.292 4.613 4.320 0.001 0.000 0.279 46 K C -0.563 176.052 176.600 0.026 0.000 0.986 46 K CA -1.065 55.236 56.287 0.024 0.000 0.880 46 K CB 1.257 33.772 32.500 0.024 0.000 1.474 46 K HN 0.025 nan 8.250 nan 0.000 0.433 47 Q N 1.547 121.361 119.800 0.024 0.000 2.364 47 Q HA 0.035 4.376 4.340 0.001 0.000 0.267 47 Q C -0.646 175.372 176.000 0.030 0.000 0.999 47 Q CA 0.080 55.898 55.803 0.025 0.000 0.886 47 Q CB 0.843 29.594 28.738 0.021 0.000 1.243 47 Q HN 0.497 nan 8.270 nan 0.000 0.415 48 Q N 1.550 121.371 119.800 0.035 0.000 2.392 48 Q HA -0.002 4.339 4.340 0.001 0.000 0.262 48 Q C 1.020 177.044 176.000 0.041 0.000 1.003 48 Q CA -0.353 55.476 55.803 0.044 0.000 0.888 48 Q CB 1.175 29.945 28.738 0.053 0.000 1.260 48 Q HN 0.661 nan 8.270 nan 0.000 0.435 49 V N 1.379 121.321 119.914 0.046 0.000 2.407 49 V HA -0.225 3.895 4.120 0.001 0.000 0.248 49 V C 0.234 176.350 176.094 0.037 0.000 1.055 49 V CA 2.191 64.514 62.300 0.039 0.000 1.049 49 V CB -0.496 31.353 31.823 0.043 0.000 0.662 49 V HN 0.953 nan 8.190 nan 0.000 0.455 50 D N -3.396 117.033 120.400 0.049 0.000 2.677 50 D HA 0.464 5.104 4.640 0.001 0.000 0.298 50 D C -1.236 175.099 176.300 0.058 0.000 1.250 50 D CA -0.516 53.510 54.000 0.044 0.000 0.888 50 D CB 2.120 42.942 40.800 0.038 0.000 1.397 50 D HN -0.198 nan 8.370 nan 0.000 0.461 51 V N 0.708 120.652 119.914 0.050 0.000 2.447 51 V HA 0.396 4.516 4.120 0.001 0.000 0.292 51 V C -0.714 175.409 176.094 0.049 0.000 1.021 51 V CA -0.661 61.677 62.300 0.064 0.000 0.850 51 V CB 1.254 33.109 31.823 0.053 0.000 1.005 51 V HN 0.501 nan 8.190 nan 0.000 0.426 52 I N 3.920 124.521 120.570 0.052 0.000 2.412 52 I HA 0.359 4.529 4.170 0.001 0.000 0.296 52 I C 0.307 176.410 176.117 -0.023 0.000 0.987 52 I CA -0.401 60.885 61.300 -0.023 0.000 1.180 52 I CB 1.835 39.785 38.000 -0.083 0.000 1.340 52 I HN 0.556 nan 8.210 nan 0.000 0.455 53 N N 5.765 124.456 118.700 -0.015 0.000 2.399 53 N HA 0.016 4.756 4.740 0.001 0.000 0.259 53 N C 0.918 176.450 175.510 0.036 0.000 1.160 53 N CA 0.086 53.161 53.050 0.042 0.000 0.946 53 N CB 0.401 38.902 38.487 0.023 0.000 1.156 53 N HN 0.442 nan 8.380 nan 0.000 0.489 54 H N 2.579 121.733 119.070 0.140 0.000 2.561 54 H HA -0.085 4.471 4.556 0.001 0.000 0.278 54 H C 1.261 176.685 175.328 0.160 0.000 1.014 54 H CA 0.445 56.621 56.048 0.214 0.000 1.211 54 H CB 0.727 30.505 29.762 0.027 0.000 1.365 54 H HN 0.443 nan 8.280 nan 0.000 0.594 55 L N -0.045 121.274 121.223 0.160 0.000 2.253 55 L HA 0.014 4.354 4.340 0.001 0.000 0.205 55 L C 1.986 178.892 176.870 0.061 0.000 1.078 55 L CA 1.359 56.257 54.840 0.098 0.000 0.805 55 L CB -0.166 41.932 42.059 0.066 0.000 0.963 55 L HN -0.037 nan 8.230 nan 0.000 0.459 56 T N -1.221 113.354 114.554 0.035 0.000 2.925 56 T HA 0.357 4.708 4.350 0.001 0.000 0.245 56 T C 1.309 175.975 174.700 -0.056 0.000 1.025 56 T CA 0.806 62.903 62.100 -0.006 0.000 1.149 56 T CB 0.043 68.904 68.868 -0.012 0.000 0.866 56 T HN 0.469 nan 8.240 nan 0.000 0.437 57 G N 1.839 110.578 108.800 -0.102 0.000 2.255 57 G HA2 -0.162 3.798 3.960 0.001 0.000 0.196 57 G HA3 -0.162 3.798 3.960 0.001 0.000 0.196 57 G C -0.032 174.753 174.900 -0.192 0.000 0.998 57 G CA 0.003 44.952 45.100 -0.252 0.000 0.656 57 G HN 0.668 nan 8.290 nan 0.000 0.490 58 E N 1.081 121.219 120.200 -0.105 0.000 2.349 58 E HA 0.721 5.072 4.350 0.001 0.000 0.265 58 E C 0.774 177.341 176.600 -0.056 0.000 1.064 58 E CA -0.251 56.105 56.400 -0.072 0.000 0.886 58 E CB 1.408 31.081 29.700 -0.044 0.000 1.036 58 E HN 0.797 nan 8.360 nan 0.000 0.413 62 E N -0.190 120.019 120.200 0.015 0.000 2.437 62 E HA 0.715 5.065 4.350 0.001 0.000 0.280 62 E C -1.501 175.111 176.600 0.020 0.000 1.044 62 E CA -1.144 55.266 56.400 0.017 0.000 0.826 62 E CB 1.315 31.026 29.700 0.019 0.000 1.358 62 E HN 0.084 nan 8.360 nan 0.000 0.459 63 T N 0.220 114.786 114.554 0.020 0.000 2.912 63 T HA 0.665 5.015 4.350 0.001 0.000 0.288 63 T C -0.878 173.837 174.700 0.024 0.000 1.030 63 T CA -0.733 61.380 62.100 0.022 0.000 1.020 63 T CB 1.096 69.974 68.868 0.018 0.000 1.056 63 T HN 0.362 nan 8.240 nan 0.000 0.480 64 R N 1.793 122.309 120.500 0.027 0.000 2.604 64 R HA 0.362 4.703 4.340 0.001 0.000 0.270 64 R C -1.042 175.275 176.300 0.027 0.000 1.052 64 R CA -0.891 55.225 56.100 0.027 0.000 0.902 64 R CB 1.638 31.959 30.300 0.033 0.000 1.233 64 R HN 0.506 nan 8.270 nan 0.000 0.455 65 N N 1.936 120.650 118.700 0.023 0.000 2.455 65 N HA 0.064 4.804 4.740 0.001 0.000 0.280 65 N C 0.885 176.410 175.510 0.025 0.000 1.055 65 N CA 0.026 53.090 53.050 0.023 0.000 0.961 65 N CB 1.783 40.281 38.487 0.019 0.000 1.121 65 N HN 0.297 nan 8.380 nan 0.000 0.476 66 V N 4.114 124.045 119.914 0.029 0.000 2.252 66 V HA -0.265 3.855 4.120 0.001 0.000 0.249 66 V C 2.359 178.468 176.094 0.026 0.000 1.056 66 V CA 1.591 63.909 62.300 0.031 0.000 1.022 66 V CB -0.606 31.239 31.823 0.036 0.000 0.641 66 V HN 0.647 nan 8.190 nan 0.000 0.445 67 L N -0.270 120.969 121.223 0.027 0.000 2.017 67 L HA -0.150 4.190 4.340 0.001 0.000 0.208 67 L C 2.263 179.141 176.870 0.014 0.000 1.073 67 L CA 1.933 56.788 54.840 0.025 0.000 0.745 67 L CB -0.674 41.404 42.059 0.031 0.000 0.894 67 L HN 0.166 nan 8.230 nan 0.000 0.432 68 I N -0.044 120.534 120.570 0.013 0.000 2.118 68 I HA -0.262 3.908 4.170 0.001 0.000 0.241 68 I C 2.529 178.647 176.117 0.002 0.000 1.070 68 I CA 1.431 62.735 61.300 0.007 0.000 1.327 68 I CB -1.428 36.578 38.000 0.009 0.000 1.034 68 I HN 0.386 nan 8.210 nan 0.000 0.405 69 E N 0.873 121.076 120.200 0.005 0.000 2.072 69 E HA -0.089 4.261 4.350 0.001 0.000 0.190 69 E C 2.327 178.921 176.600 -0.010 0.000 0.982 69 E CA 1.303 57.702 56.400 -0.002 0.000 0.803 69 E CB -0.335 29.369 29.700 0.005 0.000 0.755 69 E HN 0.461 nan 8.360 nan 0.000 0.453 70 A N 1.700 124.517 122.820 -0.004 0.000 1.978 70 A HA -0.112 4.209 4.320 0.001 0.000 0.220 70 A C 2.398 179.970 177.584 -0.020 0.000 1.170 70 A CA 1.833 53.864 52.037 -0.011 0.000 0.636 70 A CB -0.537 18.463 19.000 0.000 0.000 0.810 70 A HN 0.252 nan 8.150 nan 0.000 0.448 71 A N 0.044 122.854 122.820 -0.018 0.000 2.076 71 A HA -0.180 4.141 4.320 0.001 0.000 0.220 71 A C 2.159 179.727 177.584 -0.027 0.000 1.160 71 A CA 1.444 53.467 52.037 -0.025 0.000 0.653 71 A CB -0.457 18.532 19.000 -0.019 0.000 0.801 71 A HN 0.643 nan 8.150 nan 0.000 0.455 72 R N -0.407 120.077 120.500 -0.026 0.000 2.075 72 R HA 0.008 4.349 4.340 0.001 0.000 0.232 72 R C 1.802 178.082 176.300 -0.032 0.000 1.126 72 R CA 1.524 57.607 56.100 -0.028 0.000 0.963 72 R CB -0.493 29.789 30.300 -0.031 0.000 0.858 72 R HN 0.546 nan 8.270 nan 0.000 0.435 73 I N 0.953 121.502 120.570 -0.034 0.000 2.493 73 I HA -0.172 3.999 4.170 0.001 0.000 0.254 73 I C 1.797 177.893 176.117 -0.034 0.000 1.160 73 I CA 1.432 62.711 61.300 -0.034 0.000 1.445 73 I CB -0.317 37.663 38.000 -0.033 0.000 1.086 73 I HN 0.285 nan 8.210 nan 0.000 0.433 74 T N -2.431 112.100 114.554 -0.038 0.000 3.145 74 T HA 0.238 4.588 4.350 0.001 0.000 0.255 74 T C 0.769 175.443 174.700 -0.042 0.000 1.039 74 T CA -0.504 61.569 62.100 -0.045 0.000 0.928 74 T CB -0.025 68.806 68.868 -0.061 0.000 1.029 74 T HN 0.295 nan 8.240 nan 0.000 0.554 75 R N 0.612 121.091 120.500 -0.035 0.000 3.525 75 R HA -0.201 4.139 4.340 0.001 0.000 0.276 75 R C 1.364 177.645 176.300 -0.032 0.000 1.116 75 R CA 0.358 56.440 56.100 -0.030 0.000 0.745 75 R CB -2.534 27.749 30.300 -0.029 0.000 1.185 75 R HN 0.891 nan 8.270 nan 0.000 0.454 76 G N -0.424 108.356 108.800 -0.034 0.000 2.253 76 G HA2 -0.330 3.630 3.960 0.001 0.000 0.251 76 G HA3 -0.330 3.630 3.960 0.001 0.000 0.251 76 G C 0.098 174.970 174.900 -0.046 0.000 0.998 76 G CA 0.317 45.397 45.100 -0.034 0.000 0.621 76 G HN 0.386 nan 8.290 nan 0.000 0.524 77 E N 0.641 120.807 120.200 -0.056 0.000 1.999 77 E HA 0.488 4.839 4.350 0.001 0.000 0.296 77 E C 0.165 176.697 176.600 -0.113 0.000 1.187 77 E CA 0.306 56.660 56.400 -0.077 0.000 1.229 77 E CB -0.089 29.568 29.700 -0.073 0.000 1.131 77 E HN 0.677 nan 8.360 nan 0.000 0.478 78 I N 0.379 120.880 120.570 -0.114 0.000 2.918 78 I HA 0.348 4.519 4.170 0.001 0.000 0.301 78 I C -1.093 174.949 176.117 -0.126 0.000 1.312 78 I CA -0.751 60.457 61.300 -0.154 0.000 1.007 78 I CB 1.876 39.819 38.000 -0.095 0.000 1.281 78 I HN 0.072 nan 8.210 nan 0.000 0.440 79 R N 4.822 125.224 120.500 -0.163 0.000 2.867 79 R HA 0.575 4.916 4.340 0.001 0.000 0.268 79 R C -2.745 173.659 176.300 0.174 0.000 1.014 79 R CA -1.836 54.265 56.100 0.000 0.000 0.946 79 R CB 2.125 32.441 30.300 0.025 0.000 1.208 79 R HN 0.278 nan 8.270 nan 0.000 0.477 80 P HA -0.041 nan 4.420 nan 0.000 0.268 80 P C 0.425 177.862 177.300 0.228 0.000 1.205 80 P CA -0.101 63.096 63.100 0.161 0.000 0.771 80 P CB 0.543 32.301 31.700 0.097 0.000 0.858 81 L N 4.810 126.121 121.223 0.147 0.000 2.081 81 L HA -0.234 4.107 4.340 0.001 0.000 0.212 81 L C 2.082 178.901 176.870 -0.085 0.000 1.080 81 L CA 2.290 57.150 54.840 0.032 0.000 0.754 81 L CB -1.566 40.503 42.059 0.018 0.000 0.893 81 L HN 0.429 nan 8.230 nan 0.000 0.433 82 A N -1.122 121.687 122.820 -0.018 0.000 1.917 82 A HA -0.297 4.023 4.320 0.001 0.000 0.219 82 A C 2.158 179.713 177.584 -0.049 0.000 1.182 82 A CA 1.980 53.998 52.037 -0.032 0.000 0.633 82 A CB -0.640 18.360 19.000 0.001 0.000 0.819 82 A HN 0.682 nan 8.150 nan 0.000 0.448 83 Q N -0.466 119.335 119.800 0.002 0.000 2.515 83 Q HA 0.218 4.558 4.340 0.001 0.000 0.212 83 Q C 0.633 176.601 176.000 -0.054 0.000 0.970 83 Q CA 0.127 55.950 55.803 0.033 0.000 0.941 83 Q CB -0.311 28.512 28.738 0.141 0.000 0.998 83 Q HN 0.639 nan 8.270 nan 0.000 0.518 84 A N 1.812 124.402 122.820 -0.383 0.000 2.404 84 A HA 0.111 4.432 4.320 0.001 0.000 0.273 84 A C -0.669 176.724 177.584 -0.318 0.000 1.144 84 A CA -0.320 51.252 52.037 -0.775 0.000 0.806 84 A CB 0.246 18.367 19.000 -1.464 0.000 1.080 84 A HN 0.059 nan 8.150 nan 0.000 0.509 85 D N 2.680 122.987 120.400 -0.156 0.000 2.414 85 D HA 0.535 5.176 4.640 0.001 0.000 0.232 85 D C 0.991 177.269 176.300 -0.036 0.000 1.070 85 D CA 0.196 54.157 54.000 -0.064 0.000 0.839 85 D CB 1.435 42.230 40.800 -0.010 0.000 1.079 85 D HN 0.421 nan 8.370 nan 0.000 0.521 86 A N 4.008 126.808 122.820 -0.033 0.000 1.948 86 A HA -0.132 4.188 4.320 0.001 0.000 0.220 86 A C 2.116 179.711 177.584 0.019 0.000 1.177 86 A CA 2.102 54.139 52.037 -0.000 0.000 0.636 86 A CB -0.836 18.172 19.000 0.014 0.000 0.815 86 A HN 0.706 nan 8.150 nan 0.000 0.449 87 A N -0.649 122.181 122.820 0.016 0.000 2.019 87 A HA -0.149 4.171 4.320 0.001 0.000 0.219 87 A C 1.780 179.381 177.584 0.029 0.000 1.164 87 A CA 1.599 53.648 52.037 0.021 0.000 0.644 87 A CB -0.382 18.628 19.000 0.017 0.000 0.805 87 A HN 0.667 nan 8.150 nan 0.000 0.449 88 E N -1.041 119.181 120.200 0.036 0.000 2.479 88 E HA 0.253 4.604 4.350 0.001 0.000 0.193 88 E C -0.575 176.065 176.600 0.066 0.000 1.049 88 E CA -0.233 56.198 56.400 0.051 0.000 0.870 88 E CB 0.147 29.886 29.700 0.064 0.000 0.944 88 E HN 0.534 nan 8.360 nan 0.000 0.492 89 L N 0.062 121.323 121.223 0.063 0.000 2.334 89 L HA 0.294 4.634 4.340 0.001 0.000 0.276 89 L C 0.059 176.965 176.870 0.060 0.000 1.014 89 L CA -0.453 54.433 54.840 0.076 0.000 0.815 89 L CB 1.794 43.907 42.059 0.091 0.000 1.268 89 L HN -0.136 nan 8.230 nan 0.000 0.428 90 D N 0.858 121.292 120.400 0.058 0.000 2.346 90 D HA 0.330 4.970 4.640 0.001 0.000 0.206 90 D C 0.242 176.574 176.300 0.054 0.000 1.001 90 D CA 0.452 54.480 54.000 0.047 0.000 0.871 90 D CB 0.770 41.593 40.800 0.038 0.000 0.943 90 D HN 0.581 nan 8.370 nan 0.000 0.518 91 A N -0.174 122.686 122.820 0.067 0.000 2.536 91 A HA 0.662 4.982 4.320 0.001 0.000 0.293 91 A C -2.272 175.366 177.584 0.090 0.000 1.119 91 A CA -0.631 51.452 52.037 0.077 0.000 0.654 91 A CB 0.955 19.995 19.000 0.066 0.000 1.291 91 A HN 0.027 nan 8.150 nan 0.000 0.439 92 L N 0.599 121.883 121.223 0.101 0.000 2.464 92 L HA 0.751 5.092 4.340 0.001 0.000 0.266 92 L C -1.715 175.193 176.870 0.063 0.000 0.965 92 L CA -0.250 54.646 54.840 0.093 0.000 0.833 92 L CB 1.775 43.907 42.059 0.120 0.000 1.296 92 L HN 0.619 nan 8.230 nan 0.000 0.405 93 I N 5.453 126.025 120.570 0.002 0.000 2.545 93 I HA 0.514 4.685 4.170 0.001 0.000 0.292 93 I C -0.790 175.222 176.117 -0.175 0.000 1.040 93 I CA -0.757 60.509 61.300 -0.057 0.000 1.068 93 I CB 2.103 40.093 38.000 -0.015 0.000 1.251 93 I HN 0.244 nan 8.210 nan 0.000 0.424 94 V N 7.239 126.945 119.914 -0.347 0.000 2.340 94 V HA 0.310 4.430 4.120 0.001 0.000 0.277 94 V C -2.239 173.715 176.094 -0.232 0.000 1.017 94 V CA -1.482 60.573 62.300 -0.410 0.000 0.820 94 V CB 1.537 32.813 31.823 -0.910 0.000 1.028 94 V HN 0.579 nan 8.190 nan 0.000 0.436 95 P HA 0.227 nan 4.420 nan 0.000 0.271 95 P C 0.687 177.978 177.300 -0.015 0.000 1.233 95 P CA 0.334 63.412 63.100 -0.037 0.000 0.789 95 P CB 0.702 32.393 31.700 -0.014 0.000 0.951 96 G N -0.594 108.227 108.800 0.035 0.000 2.514 96 G HA2 0.526 4.487 3.960 0.001 0.000 0.245 96 G HA3 0.526 4.487 3.960 0.001 0.000 0.245 96 G C 0.006 174.945 174.900 0.065 0.000 1.488 96 G CA -0.141 45.001 45.100 0.071 0.000 1.063 96 G HN 0.846 nan 8.290 nan 0.000 0.557 97 G N -2.885 105.972 108.800 0.095 0.000 2.617 97 G HA2 -0.079 3.881 3.960 0.001 0.000 0.686 97 G HA3 -0.079 3.881 3.960 0.001 0.000 0.686 97 G C 0.369 175.424 174.900 0.257 0.000 1.214 97 G CA -0.139 44.990 45.100 0.048 0.000 0.796 97 G HN 0.575 nan 8.290 nan 0.000 0.654 98 F N 1.043 121.052 119.950 0.098 0.000 2.408 98 F HA -0.030 4.497 4.527 0.001 0.000 0.300 98 F C 2.734 178.598 175.800 0.105 0.000 1.090 98 F CA 0.739 58.814 58.000 0.125 0.000 1.427 98 F CB 0.129 39.226 39.000 0.162 0.000 1.070 98 F HN 0.666 nan 8.300 nan 0.000 0.549 99 G N 0.034 108.990 108.800 0.261 0.000 2.471 99 G HA2 -0.166 3.795 3.960 0.001 0.000 0.219 99 G HA3 -0.166 3.795 3.960 0.001 0.000 0.219 99 G C 1.746 176.728 174.900 0.137 0.000 1.125 99 G CA 0.683 45.883 45.100 0.167 0.000 0.775 99 G HN 0.403 nan 8.290 nan 0.000 0.548 100 A N 0.481 123.387 122.820 0.144 0.000 2.066 100 A HA 0.496 4.817 4.320 0.001 0.000 0.218 100 A C 2.399 180.064 177.584 0.134 0.000 1.157 100 A CA 1.703 53.806 52.037 0.110 0.000 0.670 100 A CB -0.165 18.892 19.000 0.096 0.000 0.804 100 A HN 0.662 nan 8.150 nan 0.000 0.453 101 A N -1.358 121.571 122.820 0.181 0.000 2.348 101 A HA 0.330 4.650 4.320 0.001 0.000 0.224 101 A C 1.631 179.310 177.584 0.158 0.000 1.227 101 A CA 0.648 52.812 52.037 0.210 0.000 0.885 101 A CB 0.122 19.277 19.000 0.258 0.000 0.933 101 A HN 0.433 nan 8.150 nan 0.000 0.506 102 K N -1.268 119.212 120.400 0.133 0.000 2.493 102 K HA 0.169 4.490 4.320 0.001 0.000 0.201 102 K C 0.602 177.250 176.600 0.081 0.000 1.355 102 K CA 0.237 56.582 56.287 0.097 0.000 0.953 102 K CB 0.330 32.893 32.500 0.104 0.000 1.316 102 K HN 0.191 nan 8.250 nan 0.000 0.522 103 N N 0.449 119.200 118.700 0.085 0.000 2.294 103 N HA 0.142 4.882 4.740 0.001 0.000 0.186 103 N C 1.252 176.796 175.510 0.057 0.000 1.107 103 N CA 0.488 53.577 53.050 0.065 0.000 0.884 103 N CB 0.907 39.433 38.487 0.064 0.000 1.030 103 N HN 0.051 nan 8.380 nan 0.000 0.482 104 L N 0.277 121.539 121.223 0.065 0.000 2.616 104 L HA 0.225 4.566 4.340 0.001 0.000 0.229 104 L C 0.377 177.283 176.870 0.061 0.000 1.110 104 L CA 0.015 54.888 54.840 0.054 0.000 0.884 104 L CB 0.157 42.246 42.059 0.050 0.000 1.115 104 L HN 0.048 nan 8.230 nan 0.000 0.481 105 S N -1.096 114.649 115.700 0.075 0.000 2.663 105 S HA 0.174 4.644 4.470 0.001 0.000 0.264 105 S C -1.064 173.594 174.600 0.097 0.000 1.112 105 S CA -0.739 57.511 58.200 0.084 0.000 0.823 105 S CB 0.843 64.108 63.200 0.108 0.000 1.111 105 S HN 0.162 nan 8.310 nan 0.000 0.476 106 N N 0.262 119.021 118.700 0.098 0.000 2.480 106 N HA 0.187 4.927 4.740 0.001 0.000 0.281 106 N C 0.321 175.878 175.510 0.079 0.000 1.381 106 N CA -0.560 52.532 53.050 0.071 0.000 0.903 106 N CB -0.331 38.173 38.487 0.030 0.000 1.274 106 N HN 0.529 nan 8.380 nan 0.000 0.505 107 F N 2.083 122.030 119.950 -0.006 0.000 2.250 107 F HA -0.018 4.509 4.527 0.001 0.000 0.301 107 F C 2.071 177.850 175.800 -0.036 0.000 1.077 107 F CA 1.223 59.214 58.000 -0.014 0.000 1.348 107 F CB 0.027 39.028 39.000 0.002 0.000 1.040 107 F HN 0.253 nan 8.300 nan 0.000 0.509 108 A N -1.228 121.568 122.820 -0.041 0.000 2.015 108 A HA -0.093 4.227 4.320 0.001 0.000 0.219 108 A C 2.287 179.741 177.584 -0.216 0.000 1.163 108 A CA 1.950 53.891 52.037 -0.160 0.000 0.646 108 A CB -0.770 18.182 19.000 -0.080 0.000 0.806 108 A HN 0.438 nan 8.150 nan 0.000 0.448 109 S N -1.151 114.451 115.700 -0.162 0.000 2.527 109 S HA 0.155 4.625 4.470 0.001 0.000 0.225 109 S C 1.259 175.764 174.600 -0.159 0.000 1.046 109 S CA 0.527 58.644 58.200 -0.138 0.000 0.929 109 S CB -0.180 62.974 63.200 -0.077 0.000 0.851 109 S HN 0.319 nan 8.310 nan 0.000 0.565 110 L N 2.044 123.184 121.223 -0.138 0.000 2.591 110 L HA 0.306 4.646 4.340 0.001 0.000 0.228 110 L C 1.728 178.492 176.870 -0.178 0.000 1.133 110 L CA 0.664 55.432 54.840 -0.120 0.000 0.880 110 L CB -1.493 40.532 42.059 -0.057 0.000 1.033 110 L HN 0.437 nan 8.230 nan 0.000 0.450 111 G N -0.158 108.420 108.800 -0.371 0.000 2.690 111 G HA2 -0.511 3.449 3.960 0.001 0.000 0.334 111 G HA3 -0.511 3.449 3.960 0.001 0.000 0.334 111 G C 1.388 176.195 174.900 -0.155 0.000 1.250 111 G CA 0.964 45.719 45.100 -0.575 0.000 0.994 111 G HN 0.326 nan 8.290 nan 0.000 0.549 112 S N 0.264 115.932 115.700 -0.054 0.000 2.440 112 S HA -0.063 4.407 4.470 0.001 0.000 0.238 112 S C 1.616 176.237 174.600 0.035 0.000 1.010 112 S CA 2.096 60.327 58.200 0.051 0.000 0.972 112 S CB -0.298 62.916 63.200 0.024 0.000 0.774 112 S HN 0.519 nan 8.310 nan 0.000 0.501 113 E N 1.261 121.458 120.200 -0.004 0.000 2.419 113 E HA 0.145 4.495 4.350 0.001 0.000 0.190 113 E C 0.840 177.445 176.600 0.007 0.000 1.040 113 E CA -0.024 56.374 56.400 -0.003 0.000 0.900 113 E CB -0.767 28.920 29.700 -0.022 0.000 1.054 113 E HN 0.717 nan 8.360 nan 0.000 0.462 114 C N 0.083 119.407 119.300 0.040 0.000 2.639 114 C HA 0.627 5.087 4.460 0.001 0.000 0.360 114 C C 0.625 175.646 174.990 0.051 0.000 1.351 114 C CA -0.482 58.573 59.018 0.061 0.000 2.408 114 C CB 0.454 28.288 27.740 0.157 0.000 2.517 114 C HN 0.134 nan 8.230 nan 0.000 0.696 115 T N 1.713 116.293 114.554 0.044 0.000 2.861 115 T HA 0.544 4.894 4.350 0.001 0.000 0.287 115 T C -0.195 174.522 174.700 0.027 0.000 1.003 115 T CA -0.342 61.771 62.100 0.021 0.000 0.977 115 T CB 1.460 70.334 68.868 0.009 0.000 0.996 115 T HN 0.736 nan 8.240 nan 0.000 0.448 116 V N 2.038 121.956 119.914 0.006 0.000 3.036 116 V HA 0.242 4.362 4.120 0.001 0.000 0.308 116 V C 0.598 176.693 176.094 0.002 0.000 1.070 116 V CA -0.729 61.575 62.300 0.007 0.000 1.056 116 V CB 1.265 33.074 31.823 -0.023 0.000 1.084 116 V HN 0.954 nan 8.190 nan 0.000 0.471 117 D N 1.259 121.665 120.400 0.011 0.000 2.458 117 D HA 0.060 4.700 4.640 0.001 0.000 0.243 117 D C 1.346 177.640 176.300 -0.010 0.000 1.146 117 D CA 0.150 54.154 54.000 0.006 0.000 0.877 117 D CB 0.647 41.456 40.800 0.014 0.000 1.176 117 D HN 0.413 nan 8.370 nan 0.000 0.461 118 R N 2.605 123.098 120.500 -0.012 0.000 2.122 118 R HA -0.244 4.097 4.340 0.001 0.000 0.236 118 R C 1.847 178.131 176.300 -0.027 0.000 1.129 118 R CA 2.082 58.170 56.100 -0.020 0.000 0.925 118 R CB -0.320 29.971 30.300 -0.014 0.000 0.850 118 R HN 0.663 nan 8.270 nan 0.000 0.431 119 E N 0.535 120.720 120.200 -0.024 0.000 2.058 119 E HA -0.223 4.127 4.350 0.001 0.000 0.194 119 E C 2.002 178.577 176.600 -0.041 0.000 0.997 119 E CA 1.192 57.571 56.400 -0.035 0.000 0.801 119 E CB -0.237 29.441 29.700 -0.036 0.000 0.746 119 E HN 0.114 nan 8.360 nan 0.000 0.450 120 L N 1.830 123.037 121.223 -0.027 0.000 2.012 120 L HA -0.218 4.122 4.340 0.001 0.000 0.210 120 L C 2.173 179.033 176.870 -0.017 0.000 1.073 120 L CA 1.980 56.811 54.840 -0.014 0.000 0.748 120 L CB -0.445 41.619 42.059 0.009 0.000 0.891 120 L HN -0.059 nan 8.230 nan 0.000 0.431 121 K N -0.856 119.518 120.400 -0.044 0.000 2.026 121 K HA -0.176 4.144 4.320 0.001 0.000 0.208 121 K C 2.008 178.552 176.600 -0.094 0.000 1.048 121 K CA 1.447 57.671 56.287 -0.104 0.000 0.929 121 K CB -0.292 32.139 32.500 -0.115 0.000 0.713 121 K HN 0.462 nan 8.250 nan 0.000 0.439 122 A N 1.429 124.215 122.820 -0.056 0.000 1.865 122 A HA -0.199 4.121 4.320 0.001 0.000 0.217 122 A C 2.096 179.672 177.584 -0.013 0.000 1.191 122 A CA 1.682 53.699 52.037 -0.033 0.000 0.623 122 A CB -0.847 18.136 19.000 -0.028 0.000 0.826 122 A HN 0.404 nan 8.150 nan 0.000 0.444 123 L N -0.209 121.000 121.223 -0.022 0.000 2.012 123 L HA -0.130 4.210 4.340 0.001 0.000 0.210 123 L C 2.729 179.630 176.870 0.051 0.000 1.073 123 L CA 2.427 57.260 54.840 -0.012 0.000 0.748 123 L CB -0.872 41.151 42.059 -0.060 0.000 0.891 123 L HN 0.383 nan 8.230 nan 0.000 0.431 124 A N -1.150 121.709 122.820 0.064 0.000 1.892 124 A HA -0.302 4.018 4.320 0.001 0.000 0.218 124 A C 2.201 179.929 177.584 0.240 0.000 1.188 124 A CA 2.129 54.262 52.037 0.160 0.000 0.631 124 A CB -0.680 18.381 19.000 0.102 0.000 0.822 124 A HN 0.691 nan 8.150 nan 0.000 0.447 125 Q N -0.293 119.573 119.800 0.110 0.000 2.046 125 Q HA 0.078 4.419 4.340 0.001 0.000 0.200 125 Q C 1.568 177.731 176.000 0.271 0.000 0.975 125 Q CA 0.514 56.468 55.803 0.251 0.000 0.836 125 Q CB -0.515 28.276 28.738 0.089 0.000 0.896 125 Q HN 0.696 nan 8.270 nan 0.000 0.428 129 Q N 1.236 121.109 119.800 0.121 0.000 2.364 129 Q HA 0.092 4.432 4.340 0.001 0.000 0.209 129 Q C 1.221 177.197 176.000 -0.041 0.000 0.977 129 Q CA 1.273 57.091 55.803 0.026 0.000 0.885 129 Q CB 0.123 28.935 28.738 0.124 0.000 0.941 129 Q HN 0.444 nan 8.270 nan 0.000 0.464 130 A N -1.087 121.719 122.820 -0.022 0.000 2.503 130 A HA 0.446 4.766 4.320 0.001 0.000 0.263 130 A C 1.148 178.704 177.584 -0.046 0.000 1.258 130 A CA 0.386 52.409 52.037 -0.024 0.000 0.936 130 A CB 0.024 19.029 19.000 0.010 0.000 1.070 130 A HN 0.455 nan 8.150 nan 0.000 0.522 131 G N 0.219 108.958 108.800 -0.101 0.000 2.155 131 G HA2 -0.257 3.703 3.960 0.001 0.000 0.257 131 G HA3 -0.257 3.703 3.960 0.001 0.000 0.257 131 G C 0.081 174.960 174.900 -0.034 0.000 0.983 131 G CA 0.493 45.534 45.100 -0.098 0.000 0.676 131 G HN 0.450 nan 8.290 nan 0.000 0.528 132 K N 0.722 121.126 120.400 0.006 0.000 2.249 132 K HA 0.401 4.722 4.320 0.001 0.000 0.280 132 K C -2.435 174.207 176.600 0.070 0.000 1.033 132 K CA -1.770 54.542 56.287 0.042 0.000 0.946 132 K CB 1.170 33.708 32.500 0.063 0.000 1.005 132 K HN 0.092 nan 8.250 nan 0.000 0.469 133 P HA 0.239 nan 4.420 nan 0.000 0.275 133 P C -0.559 176.821 177.300 0.133 0.000 1.228 133 P CA -0.195 62.957 63.100 0.086 0.000 0.786 133 P CB 0.583 32.321 31.700 0.063 0.000 0.927 134 L N 1.541 122.864 121.223 0.166 0.000 2.381 134 L HA 0.767 5.108 4.340 0.001 0.000 0.268 134 L C 0.471 177.507 176.870 0.277 0.000 0.997 134 L CA -0.650 54.350 54.840 0.266 0.000 0.818 134 L CB 2.389 44.670 42.059 0.370 0.000 1.310 134 L HN 0.445 nan 8.230 nan 0.000 0.416 135 G N 1.743 110.732 108.800 0.315 0.000 2.702 135 G HA2 0.691 4.651 3.960 0.001 0.000 0.295 135 G HA3 0.691 4.651 3.960 0.001 0.000 0.295 135 G C -1.469 173.611 174.900 0.300 0.000 1.446 135 G CA -0.093 45.164 45.100 0.261 0.000 0.983 135 G HN 0.200 nan 8.290 nan 0.000 0.520 139 I N 2.441 123.096 120.570 0.141 0.000 3.419 139 I HA 0.350 4.520 4.170 0.001 0.000 0.286 139 I C 2.157 178.292 176.117 0.029 0.000 1.268 139 I CA 1.932 63.289 61.300 0.096 0.000 1.414 139 I CB -0.232 37.870 38.000 0.170 0.000 1.074 139 I HN 0.579 nan 8.210 nan 0.000 0.457 140 A N 1.632 124.512 122.820 0.099 0.000 1.958 140 A HA -0.144 4.177 4.320 0.001 0.000 0.221 140 A C 0.044 177.786 177.584 0.263 0.000 1.178 140 A CA 1.949 54.085 52.037 0.165 0.000 0.642 140 A CB -2.134 16.950 19.000 0.139 0.000 0.816 140 A HN 0.371 nan 8.150 nan 0.000 0.453 141 P HA -0.029 nan 4.420 nan 0.000 0.221 141 P C 0.914 178.139 177.300 -0.126 0.000 1.145 141 P CA 1.272 64.389 63.100 0.029 0.000 0.795 141 P CB -0.174 31.539 31.700 0.022 0.000 0.775 145 P HA -0.134 nan 4.420 nan 0.000 0.219 145 P C 1.137 178.361 177.300 -0.127 0.000 1.146 145 P CA 1.262 64.290 63.100 -0.121 0.000 0.808 145 P CB 0.129 31.786 31.700 -0.071 0.000 0.779 146 K N -1.351 118.969 120.400 -0.134 0.000 2.356 146 K HA 0.205 4.525 4.320 0.001 0.000 0.195 146 K C 1.826 178.296 176.600 -0.216 0.000 1.037 146 K CA 0.434 56.646 56.287 -0.125 0.000 1.014 146 K CB -0.114 32.347 32.500 -0.065 0.000 0.815 146 K HN 0.273 nan 8.250 nan 0.000 0.507 147 I N -0.398 119.958 120.570 -0.356 0.000 2.585 147 I HA -0.035 4.135 4.170 0.001 0.000 0.254 147 I C 0.192 175.773 176.117 -0.893 0.000 1.129 147 I CA 0.625 61.541 61.300 -0.641 0.000 1.455 147 I CB 0.234 37.713 38.000 -0.869 0.000 1.111 147 I HN -0.143 nan 8.210 nan 0.000 0.433 148 F N -0.301 119.426 119.950 -0.371 0.000 2.532 148 F HA 0.222 4.749 4.527 0.001 0.000 0.321 148 F C 0.767 176.258 175.800 -0.515 0.000 1.089 148 F CA -0.762 56.879 58.000 -0.599 0.000 0.926 148 F CB 1.428 39.689 39.000 -1.231 0.000 1.168 148 F HN -0.284 nan 8.300 nan 0.000 0.459 149 D N 1.341 121.638 120.400 -0.172 0.000 2.249 149 D HA -0.005 4.636 4.640 0.001 0.000 0.205 149 D C 0.304 176.592 176.300 -0.021 0.000 0.962 149 D CA 0.613 54.581 54.000 -0.052 0.000 0.860 149 D CB 0.092 40.930 40.800 0.063 0.000 0.955 149 D HN 0.250 nan 8.370 nan 0.000 0.505 150 F N -0.310 119.667 119.950 0.046 0.000 2.418 150 F HA 0.555 5.083 4.527 0.001 0.000 0.341 150 F C -2.205 173.589 175.800 -0.009 0.000 1.120 150 F CA -2.703 55.303 58.000 0.010 0.000 1.232 150 F CB -0.775 38.221 39.000 -0.008 0.000 1.175 150 F HN -0.246 nan 8.300 nan 0.000 0.569 151 P HA 0.256 nan 4.420 nan 0.000 0.267 151 P C -0.882 176.466 177.300 0.081 0.000 1.200 151 P CA 0.055 63.196 63.100 0.069 0.000 0.772 151 P CB 0.638 32.383 31.700 0.075 0.000 0.855 152 L N 2.229 123.446 121.223 -0.011 0.000 2.393 152 L HA 0.503 4.843 4.340 0.001 0.000 0.260 152 L C 0.301 177.150 176.870 -0.034 0.000 1.002 152 L CA -0.946 53.875 54.840 -0.031 0.000 0.818 152 L CB 2.367 44.349 42.059 -0.129 0.000 1.369 152 L HN 0.195 nan 8.230 nan 0.000 0.412 153 R N 2.692 123.170 120.500 -0.036 0.000 2.207 153 R HA 0.658 4.998 4.340 0.001 0.000 0.334 153 R C -1.133 175.119 176.300 -0.080 0.000 1.013 153 R CA -0.493 55.578 56.100 -0.050 0.000 0.858 153 R CB 0.919 31.196 30.300 -0.038 0.000 1.094 153 R HN 0.371 nan 8.270 nan 0.000 0.457 154 L N -1.263 119.891 121.223 -0.115 0.000 2.503 154 L HA 0.742 5.082 4.340 0.001 0.000 0.248 154 L C -0.528 176.184 176.870 -0.263 0.000 1.126 154 L CA -0.800 53.959 54.840 -0.135 0.000 0.929 154 L CB 1.800 43.797 42.059 -0.103 0.000 1.544 154 L HN 0.317 nan 8.230 nan 0.000 0.404 155 T N -0.079 114.353 114.554 -0.202 0.000 2.843 155 T HA 0.705 5.056 4.350 0.001 0.000 0.302 155 T C -0.311 174.398 174.700 0.014 0.000 1.232 155 T CA 0.215 62.151 62.100 -0.274 0.000 1.009 155 T CB 1.901 70.654 68.868 -0.191 0.000 1.254 155 T HN 0.889 nan 8.240 nan 0.000 0.504 156 I N -2.012 118.678 120.570 0.200 0.000 4.050 156 I HA 0.693 4.863 4.170 0.001 0.000 0.328 156 I C 0.835 177.066 176.117 0.190 0.000 1.439 156 I CA 0.024 61.432 61.300 0.180 0.000 1.099 156 I CB 0.263 38.365 38.000 0.171 0.000 1.469 156 I HN 1.073 nan 8.210 nan 0.000 0.572 157 G N 2.218 111.137 108.800 0.197 0.000 2.964 157 G HA2 -0.196 3.765 3.960 0.001 0.000 0.229 157 G HA3 -0.196 3.765 3.960 0.001 0.000 0.229 157 G C 0.622 175.639 174.900 0.195 0.000 1.395 157 G CA 0.765 45.955 45.100 0.149 0.000 1.060 157 G HN 0.802 nan 8.290 nan 0.000 0.568 158 T N -1.983 112.648 114.554 0.129 0.000 3.041 158 T HA 0.403 4.754 4.350 0.001 0.000 0.276 158 T C 0.342 175.061 174.700 0.033 0.000 0.948 158 T CA 1.186 63.345 62.100 0.097 0.000 0.885 158 T CB 0.626 69.536 68.868 0.071 0.000 1.175 158 T HN 0.707 nan 8.240 nan 0.000 0.529 159 D N 2.706 123.126 120.400 0.032 0.000 2.455 159 D HA 0.057 4.697 4.640 0.001 0.000 0.265 159 D C 1.679 177.945 176.300 -0.057 0.000 1.284 159 D CA 0.030 54.035 54.000 0.007 0.000 0.944 159 D CB 0.055 40.877 40.800 0.037 0.000 1.121 159 D HN 0.569 nan 8.370 nan 0.000 0.525 160 I N 1.071 121.611 120.570 -0.049 0.000 2.151 160 I HA -0.250 3.920 4.170 0.001 0.000 0.243 160 I C 1.378 177.452 176.117 -0.071 0.000 1.080 160 I CA 1.139 62.394 61.300 -0.075 0.000 1.339 160 I CB -0.240 37.737 38.000 -0.037 0.000 1.039 160 I HN 0.260 nan 8.210 nan 0.000 0.409 161 D N 1.288 121.668 120.400 -0.034 0.000 2.116 161 D HA -0.160 4.481 4.640 0.001 0.000 0.193 161 D C 2.274 178.569 176.300 -0.009 0.000 0.998 161 D CA 2.395 56.384 54.000 -0.019 0.000 0.836 161 D CB -0.201 40.596 40.800 -0.005 0.000 0.951 161 D HN 0.490 nan 8.370 nan 0.000 0.449 162 T N 0.851 115.406 114.554 0.001 0.000 2.857 162 T HA -0.020 4.331 4.350 0.001 0.000 0.266 162 T C 2.083 176.777 174.700 -0.010 0.000 1.048 162 T CA 1.099 63.228 62.100 0.050 0.000 1.139 162 T CB -0.148 68.772 68.868 0.087 0.000 0.874 162 T HN 0.165 nan 8.240 nan 0.000 0.455 163 A N 1.540 124.260 122.820 -0.167 0.000 1.940 163 A HA -0.170 4.150 4.320 0.001 0.000 0.219 163 A C 2.211 179.716 177.584 -0.131 0.000 1.176 163 A CA 1.845 53.670 52.037 -0.354 0.000 0.631 163 A CB -0.599 17.886 19.000 -0.857 0.000 0.814 163 A HN 0.593 nan 8.150 nan 0.000 0.446 164 E N -0.041 120.110 120.200 -0.082 0.000 2.012 164 E HA -0.175 4.175 4.350 0.001 0.000 0.197 164 E C 1.940 178.545 176.600 0.009 0.000 1.007 164 E CA 1.929 58.311 56.400 -0.029 0.000 0.816 164 E CB -0.226 29.461 29.700 -0.021 0.000 0.762 164 E HN 0.326 nan 8.360 nan 0.000 0.451 165 V N 1.656 121.590 119.914 0.033 0.000 2.370 165 V HA -0.297 3.824 4.120 0.001 0.000 0.252 165 V C 2.505 178.658 176.094 0.098 0.000 1.068 165 V CA 1.624 63.970 62.300 0.078 0.000 1.061 165 V CB -0.548 31.358 31.823 0.138 0.000 0.656 165 V HN 0.341 nan 8.190 nan 0.000 0.455 166 L N -0.636 120.638 121.223 0.084 0.000 2.072 166 L HA -0.122 4.218 4.340 0.001 0.000 0.205 166 L C 2.645 179.546 176.870 0.053 0.000 1.079 166 L CA 1.533 56.415 54.840 0.070 0.000 0.752 166 L CB -0.539 41.568 42.059 0.079 0.000 0.906 166 L HN 0.366 nan 8.230 nan 0.000 0.436 167 E N -0.054 120.176 120.200 0.050 0.000 2.106 167 E HA -0.125 4.225 4.350 0.001 0.000 0.192 167 E C 0.676 177.294 176.600 0.030 0.000 0.984 167 E CA 0.519 56.945 56.400 0.043 0.000 0.806 167 E CB 0.103 29.827 29.700 0.040 0.000 0.750 167 E HN 0.517 nan 8.360 nan 0.000 0.458 171 A N 0.241 123.067 122.820 0.010 0.000 2.520 171 A HA 0.808 5.129 4.320 0.001 0.000 0.298 171 A C -0.688 176.916 177.584 0.033 0.000 1.051 171 A CA -0.655 51.385 52.037 0.006 0.000 0.690 171 A CB 1.725 20.722 19.000 -0.006 0.000 1.281 171 A HN 0.294 nan 8.150 nan 0.000 0.402 172 E N 2.237 122.452 120.200 0.025 0.000 2.001 172 E HA 0.145 4.495 4.350 0.001 0.000 0.279 172 E C -0.752 175.873 176.600 0.041 0.000 1.045 172 E CA -0.401 56.021 56.400 0.037 0.000 0.833 172 E CB 0.233 29.944 29.700 0.018 0.000 1.077 172 E HN 0.720 nan 8.360 nan 0.000 0.397 173 H N 4.195 123.264 119.070 -0.002 0.000 2.610 173 H HA 0.225 4.781 4.556 0.001 0.000 0.336 173 H C -1.229 174.101 175.328 0.003 0.000 1.087 173 H CA -0.275 55.772 56.048 -0.001 0.000 1.405 173 H CB 1.029 30.794 29.762 0.004 0.000 1.460 173 H HN 0.226 nan 8.280 nan 0.000 0.538 174 V N 8.501 128.124 119.914 -0.486 0.000 2.350 174 V HA 0.209 4.330 4.120 0.001 0.000 0.285 174 V C -2.153 173.797 176.094 -0.239 0.000 1.014 174 V CA -1.835 60.337 62.300 -0.213 0.000 0.831 174 V CB 1.301 33.033 31.823 -0.152 0.000 1.000 174 V HN 0.765 nan 8.190 nan 0.000 0.433 175 P HA 0.089 nan 4.420 nan 0.000 0.264 175 P C -0.561 176.761 177.300 0.037 0.000 1.183 175 P CA 0.201 63.396 63.100 0.159 0.000 0.763 175 P CB 0.398 32.180 31.700 0.137 0.000 0.807 176 C N 5.194 124.521 119.300 0.045 0.000 2.782 176 C HA 0.609 5.070 4.460 0.001 0.000 0.328 176 C C -2.727 172.279 174.990 0.026 0.000 1.145 176 C CA -2.185 56.840 59.018 0.012 0.000 1.358 176 C CB 1.350 29.075 27.740 -0.024 0.000 1.841 176 C HN 0.460 nan 8.230 nan 0.000 0.477 177 P HA 0.222 nan 4.420 nan 0.000 0.276 177 P C 0.717 178.018 177.300 0.002 0.000 1.252 177 P CA -0.290 62.817 63.100 0.012 0.000 0.802 177 P CB 0.624 32.328 31.700 0.007 0.000 1.035 178 V N 0.799 120.710 119.914 -0.005 0.000 2.324 178 V HA -0.243 3.877 4.120 0.001 0.000 0.250 178 V C 1.519 177.594 176.094 -0.031 0.000 1.060 178 V CA 2.486 64.771 62.300 -0.026 0.000 1.042 178 V CB -1.373 30.425 31.823 -0.041 0.000 0.650 178 V HN 0.658 nan 8.190 nan 0.000 0.450 179 D N -1.302 119.085 120.400 -0.022 0.000 2.324 179 D HA 0.063 4.703 4.640 0.001 0.000 0.235 179 D C 0.275 176.567 176.300 -0.014 0.000 1.095 179 D CA 0.209 54.197 54.000 -0.021 0.000 0.871 179 D CB -0.026 40.764 40.800 -0.017 0.000 0.906 179 D HN 0.512 nan 8.370 nan 0.000 0.522 180 D N -0.134 120.259 120.400 -0.011 0.000 2.531 180 D HA 0.429 5.069 4.640 0.001 0.000 0.244 180 D C -0.566 175.730 176.300 -0.008 0.000 1.090 180 D CA -0.873 53.122 54.000 -0.008 0.000 0.989 180 D CB 2.041 42.837 40.800 -0.007 0.000 1.433 180 D HN -0.039 nan 8.370 nan 0.000 0.492 181 I N -1.205 119.360 120.570 -0.008 0.000 3.206 181 I HA 0.727 4.897 4.170 0.001 0.000 0.313 181 I C -1.392 174.715 176.117 -0.016 0.000 1.103 181 I CA -0.826 60.469 61.300 -0.007 0.000 0.985 181 I CB 1.167 39.168 38.000 0.002 0.000 1.240 181 I HN 0.200 nan 8.210 nan 0.000 0.464 182 V N 2.760 122.661 119.914 -0.022 0.000 2.656 182 V HA 0.633 4.753 4.120 0.001 0.000 0.307 182 V C -0.377 175.703 176.094 -0.023 0.000 1.051 182 V CA -0.572 61.707 62.300 -0.035 0.000 0.893 182 V CB 2.128 33.908 31.823 -0.071 0.000 0.999 182 V HN 0.611 nan 8.190 nan 0.000 0.426 183 V N 2.893 122.794 119.914 -0.021 0.000 2.588 183 V HA 0.435 4.555 4.120 0.001 0.000 0.304 183 V C -0.403 175.681 176.094 -0.016 0.000 1.042 183 V CA -0.621 61.671 62.300 -0.012 0.000 0.877 183 V CB 2.077 33.898 31.823 -0.004 0.000 0.996 183 V HN 0.896 nan 8.190 nan 0.000 0.425 184 D N 3.807 124.198 120.400 -0.015 0.000 2.524 184 D HA 0.125 4.765 4.640 0.001 0.000 0.222 184 D C 1.131 177.427 176.300 -0.005 0.000 1.142 184 D CA -0.256 53.736 54.000 -0.013 0.000 0.973 184 D CB 0.895 41.684 40.800 -0.018 0.000 1.025 184 D HN 0.542 nan 8.370 nan 0.000 0.519 185 E N 2.125 122.320 120.200 -0.008 0.000 2.095 185 E HA -0.248 4.103 4.350 0.001 0.000 0.212 185 E C 1.164 177.757 176.600 -0.012 0.000 1.044 185 E CA 1.411 57.805 56.400 -0.009 0.000 0.857 185 E CB 0.043 29.737 29.700 -0.011 0.000 0.764 185 E HN 0.640 nan 8.360 nan 0.000 0.462 186 D N 0.360 120.751 120.400 -0.016 0.000 2.092 186 D HA -0.152 4.488 4.640 0.001 0.000 0.193 186 D C 1.322 177.608 176.300 -0.023 0.000 0.994 186 D CA 1.274 55.257 54.000 -0.029 0.000 0.828 186 D CB -0.582 40.196 40.800 -0.036 0.000 0.963 186 D HN 0.260 nan 8.370 nan 0.000 0.450 187 N N 0.262 118.974 118.700 0.020 0.000 2.322 187 N HA 0.049 4.790 4.740 0.001 0.000 0.194 187 N C -0.516 175.040 175.510 0.078 0.000 1.126 187 N CA -0.032 53.078 53.050 0.099 0.000 0.845 187 N CB 0.165 38.753 38.487 0.169 0.000 0.976 187 N HN 0.054 nan 8.380 nan 0.000 0.475 188 K N 0.579 120.994 120.400 0.025 0.000 3.419 188 K HA -0.180 4.140 4.320 0.001 0.000 0.272 188 K C -1.032 175.596 176.600 0.046 0.000 0.973 188 K CA 0.543 56.846 56.287 0.027 0.000 0.749 188 K CB -1.567 30.945 32.500 0.020 0.000 1.403 188 K HN 0.367 nan 8.250 nan 0.000 0.456 189 I N 1.181 121.766 120.570 0.024 0.000 2.439 189 I HA 0.242 4.412 4.170 0.001 0.000 0.285 189 I C -0.006 176.125 176.117 0.023 0.000 1.021 189 I CA -1.208 60.105 61.300 0.022 0.000 1.091 189 I CB 1.771 39.738 38.000 -0.054 0.000 1.242 189 I HN -0.163 nan 8.210 nan 0.000 0.439 190 V N 4.669 124.620 119.914 0.062 0.000 2.547 190 V HA 0.664 4.784 4.120 0.001 0.000 0.299 190 V C 0.189 176.331 176.094 0.079 0.000 1.040 190 V CA -0.393 61.939 62.300 0.053 0.000 0.913 190 V CB 1.866 33.721 31.823 0.054 0.000 0.992 190 V HN 0.860 nan 8.190 nan 0.000 0.449 191 T N 0.105 114.687 114.554 0.047 0.000 2.900 191 T HA 0.770 5.120 4.350 0.001 0.000 0.303 191 T C -0.665 174.054 174.700 0.032 0.000 1.142 191 T CA -0.676 61.460 62.100 0.060 0.000 1.007 191 T CB 2.173 71.061 68.868 0.034 0.000 1.156 191 T HN 0.579 nan 8.240 nan 0.000 0.490 192 T N 2.885 117.465 114.554 0.043 0.000 2.956 192 T HA 0.617 4.967 4.350 0.001 0.000 0.312 192 T C -3.041 171.678 174.700 0.031 0.000 1.151 192 T CA -1.043 61.071 62.100 0.023 0.000 1.024 192 T CB 1.983 70.860 68.868 0.015 0.000 1.140 192 T HN 0.488 nan 8.240 nan 0.000 0.473 193 P HA 0.537 nan 4.420 nan 0.000 0.281 193 P C -0.497 176.804 177.300 0.003 0.000 1.252 193 P CA -0.186 62.935 63.100 0.036 0.000 0.778 193 P CB 1.048 32.770 31.700 0.036 0.000 0.895 194 A N 3.194 126.020 122.820 0.009 0.000 2.899 194 A HA 0.353 4.673 4.320 0.001 0.000 0.209 194 A C -0.016 177.482 177.584 -0.144 0.000 2.128 194 A CA 0.156 52.148 52.037 -0.074 0.000 1.768 194 A CB -0.716 18.290 19.000 0.009 0.000 1.238 194 A HN 0.411 nan 8.150 nan 0.000 0.375 198 A N 0.745 123.519 122.820 -0.076 0.000 2.540 198 A HA 0.167 4.488 4.320 0.001 0.000 0.239 198 A C 0.908 178.495 177.584 0.005 0.000 1.061 198 A CA 0.533 52.468 52.037 -0.171 0.000 0.758 198 A CB 0.377 19.004 19.000 -0.623 0.000 0.991 198 A HN 0.321 nan 8.150 nan 0.000 0.502 199 Q N 0.392 120.209 119.800 0.028 0.000 2.378 199 Q HA 0.093 4.434 4.340 0.001 0.000 0.216 199 Q C -0.254 175.832 176.000 0.144 0.000 0.892 199 Q CA 0.955 56.817 55.803 0.099 0.000 0.931 199 Q CB 0.184 28.958 28.738 0.060 0.000 1.086 199 Q HN 1.020 nan 8.270 nan 0.000 0.528 200 N N -1.952 116.818 118.700 0.117 0.000 2.825 200 N HA 0.198 4.938 4.740 0.001 0.000 0.253 200 N C 0.056 175.649 175.510 0.138 0.000 1.426 200 N CA -0.619 52.525 53.050 0.157 0.000 0.851 200 N CB 0.352 38.888 38.487 0.082 0.000 1.470 200 N HN -0.124 nan 8.380 nan 0.000 0.517 201 I N -0.335 120.345 120.570 0.182 0.000 2.394 201 I HA -0.120 4.050 4.170 0.001 0.000 0.251 201 I C 1.916 178.035 176.117 0.003 0.000 1.136 201 I CA 1.456 62.837 61.300 0.136 0.000 1.425 201 I CB -0.260 37.737 38.000 -0.004 0.000 1.079 201 I HN 0.780 nan 8.210 nan 0.000 0.425 202 A N 0.183 122.999 122.820 -0.006 0.000 1.902 202 A HA -0.253 4.068 4.320 0.001 0.000 0.217 202 A C 2.171 179.731 177.584 -0.041 0.000 1.181 202 A CA 1.807 53.830 52.037 -0.024 0.000 0.623 202 A CB -0.611 18.381 19.000 -0.014 0.000 0.818 202 A HN 0.526 nan 8.150 nan 0.000 0.443 203 E N -0.413 119.756 120.200 -0.052 0.000 2.031 203 E HA -0.130 4.221 4.350 0.001 0.000 0.193 203 E C 2.377 178.905 176.600 -0.121 0.000 0.994 203 E CA 1.015 57.370 56.400 -0.075 0.000 0.800 203 E CB -0.285 29.369 29.700 -0.077 0.000 0.752 203 E HN 0.594 nan 8.360 nan 0.000 0.447 204 A N 1.310 124.005 122.820 -0.208 0.000 1.908 204 A HA -0.217 4.103 4.320 0.001 0.000 0.218 204 A C 2.371 179.885 177.584 -0.116 0.000 1.181 204 A CA 1.992 53.871 52.037 -0.263 0.000 0.627 204 A CB -0.796 17.913 19.000 -0.484 0.000 0.818 204 A HN 0.341 nan 8.150 nan 0.000 0.445 205 A N -0.719 122.058 122.820 -0.071 0.000 1.908 205 A HA -0.133 4.187 4.320 0.001 0.000 0.218 205 A C 2.450 180.012 177.584 -0.036 0.000 1.181 205 A CA 2.280 54.293 52.037 -0.039 0.000 0.627 205 A CB -1.139 17.842 19.000 -0.032 0.000 0.818 205 A HN 0.684 nan 8.150 nan 0.000 0.445 206 S N -0.580 115.095 115.700 -0.042 0.000 2.380 206 S HA -0.165 4.305 4.470 0.001 0.000 0.229 206 S C 2.049 176.632 174.600 -0.028 0.000 1.050 206 S CA 2.394 60.575 58.200 -0.032 0.000 1.100 206 S CB -0.870 62.309 63.200 -0.034 0.000 0.984 206 S HN 0.755 nan 8.310 nan 0.000 0.434 207 G N 0.904 109.682 108.800 -0.037 0.000 2.394 207 G HA2 -0.019 3.941 3.960 0.001 0.000 0.215 207 G HA3 -0.019 3.941 3.960 0.001 0.000 0.215 207 G C 1.491 176.381 174.900 -0.016 0.000 1.165 207 G CA 0.765 45.849 45.100 -0.026 0.000 0.784 207 G HN 0.583 nan 8.290 nan 0.000 0.535 208 I N 1.215 121.773 120.570 -0.020 0.000 2.264 208 I HA -0.168 4.003 4.170 0.001 0.000 0.248 208 I C 2.218 178.334 176.117 -0.002 0.000 1.111 208 I CA 1.180 62.476 61.300 -0.006 0.000 1.382 208 I CB -0.210 37.788 38.000 -0.003 0.000 1.060 208 I HN 0.074 nan 8.210 nan 0.000 0.418 209 D N 1.179 121.574 120.400 -0.007 0.000 2.097 209 D HA -0.168 4.472 4.640 0.001 0.000 0.195 209 D C 2.167 178.467 176.300 -0.001 0.000 0.989 209 D CA 1.276 55.273 54.000 -0.004 0.000 0.827 209 D CB -0.213 40.582 40.800 -0.008 0.000 0.966 209 D HN 0.319 nan 8.370 nan 0.000 0.456 210 K N 0.393 120.791 120.400 -0.002 0.000 2.063 210 K HA -0.117 4.204 4.320 0.001 0.000 0.208 210 K C 2.290 178.894 176.600 0.007 0.000 1.048 210 K CA 0.458 56.745 56.287 0.001 0.000 0.928 210 K CB -0.266 32.233 32.500 -0.002 0.000 0.713 210 K HN 0.105 nan 8.250 nan 0.000 0.442 211 L N 0.870 122.099 121.223 0.010 0.000 1.994 211 L HA -0.213 4.127 4.340 0.001 0.000 0.208 211 L C 2.140 179.024 176.870 0.023 0.000 1.071 211 L CA 1.269 56.121 54.840 0.020 0.000 0.745 211 L CB -0.205 41.870 42.059 0.026 0.000 0.892 211 L HN -0.061 nan 8.230 nan 0.000 0.431 212 V N -0.773 119.152 119.914 0.018 0.000 2.343 212 V HA -0.284 3.836 4.120 0.001 0.000 0.247 212 V C 2.642 178.746 176.094 0.016 0.000 1.051 212 V CA 1.970 64.281 62.300 0.018 0.000 1.036 212 V CB -0.468 31.362 31.823 0.012 0.000 0.654 212 V HN 0.467 nan 8.190 nan 0.000 0.451 213 S N -0.590 115.117 115.700 0.011 0.000 2.370 213 S HA -0.238 4.233 4.470 0.001 0.000 0.226 213 S C 2.164 176.772 174.600 0.012 0.000 1.033 213 S CA 1.838 60.043 58.200 0.009 0.000 1.011 213 S CB -0.329 62.875 63.200 0.005 0.000 0.852 213 S HN 0.467 nan 8.310 nan 0.000 0.457 214 R N 1.291 121.800 120.500 0.014 0.000 2.090 214 R HA 0.073 4.414 4.340 0.001 0.000 0.228 214 R C 1.947 178.261 176.300 0.022 0.000 1.110 214 R CA 1.168 57.277 56.100 0.016 0.000 0.973 214 R CB -1.034 29.276 30.300 0.015 0.000 0.869 214 R HN 0.270 nan 8.270 nan 0.000 0.440 215 V N 0.807 120.739 119.914 0.030 0.000 2.343 215 V HA -0.220 3.901 4.120 0.001 0.000 0.247 215 V C 2.311 178.424 176.094 0.032 0.000 1.051 215 V CA 1.789 64.112 62.300 0.039 0.000 1.036 215 V CB -0.443 31.410 31.823 0.050 0.000 0.654 215 V HN 0.281 nan 8.190 nan 0.000 0.451 216 L N -0.680 120.558 121.223 0.025 0.000 2.046 216 L HA -0.151 4.189 4.340 0.001 0.000 0.208 216 L C 2.485 179.365 176.870 0.016 0.000 1.077 216 L CA 1.110 55.963 54.840 0.021 0.000 0.747 216 L CB -0.623 41.446 42.059 0.016 0.000 0.896 216 L HN 0.201 nan 8.230 nan 0.000 0.432 217 V N 0.282 120.204 119.914 0.014 0.000 2.261 217 V HA -0.303 3.817 4.120 0.001 0.000 0.246 217 V C 2.406 178.506 176.094 0.010 0.000 1.047 217 V CA 1.743 64.049 62.300 0.010 0.000 1.015 217 V CB -0.377 31.451 31.823 0.008 0.000 0.642 217 V HN 0.352 nan 8.190 nan 0.000 0.446 218 L N 0.186 121.417 121.223 0.013 0.000 2.187 218 L HA -0.152 4.188 4.340 0.001 0.000 0.213 218 L C 2.549 179.427 176.870 0.014 0.000 1.100 218 L CA 1.369 56.217 54.840 0.013 0.000 0.765 218 L CB -0.782 41.288 42.059 0.018 0.000 0.904 218 L HN 0.388 nan 8.230 nan 0.000 0.437 219 A N -0.534 122.298 122.820 0.019 0.000 2.216 219 A HA -0.142 4.179 4.320 0.001 0.000 0.214 219 A C 1.036 178.628 177.584 0.014 0.000 1.160 219 A CA 0.549 52.599 52.037 0.021 0.000 0.725 219 A CB -0.413 18.603 19.000 0.026 0.000 0.784 219 A HN 0.288 nan 8.150 nan 0.000 0.472 220 E N 0.436 120.641 120.200 0.010 0.000 2.052 220 E HA 0.451 4.802 4.350 0.001 0.000 0.283 220 E C -0.594 176.007 176.600 0.002 0.000 1.071 220 E CA -0.281 56.122 56.400 0.006 0.000 0.851 220 E CB 0.248 29.951 29.700 0.005 0.000 1.066 220 E HN 0.371 nan 8.360 nan 0.000 0.396 221 L N 0.000 121.224 121.223 0.001 0.000 2.949 221 L HA 0.000 4.340 4.340 0.001 0.000 0.249 221 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 221 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 221 L HN 0.000 nan 8.230 nan 0.000 0.502