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 2p8t_1_A DATA FIRST_RESID 14 DATA SEQUENCE EYTVEDVLAV IFLLKEPLGR KQISERLELG EGSVRTLLRK LSHLDIIRSK DATA SEQUENCE XXGHFLTLKG KEIRDKLLSM FSEPIGVSVD GYPGIAIVVK NPPEFKSIEL DATA SEQUENCE RDEAIKFDAK GAMILTVKDN EIVFPEDFRP LKEMYPEVAK KIVDYEDGDA DATA SEQUENCE VIITWAETPA KALKSAIHVA YILKKEEITP EILEVV 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.614 176.600 0.023 0.000 1.382 14 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 14 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 15 Y N -0.011 120.268 120.300 -0.035 0.000 2.588 15 Y HA 0.722 5.206 4.550 -0.109 0.000 0.343 15 Y C -0.322 175.562 175.900 -0.027 0.000 1.065 15 Y CA -0.912 57.167 58.100 -0.035 0.000 1.038 15 Y CB 1.019 39.454 38.460 -0.040 0.000 1.297 15 Y HN -0.124 nan 8.280 nan 0.000 0.467 16 T N -1.680 112.991 114.554 0.195 0.000 2.949 16 T HA 0.356 4.655 4.350 -0.086 0.000 0.287 16 T C 0.599 175.369 174.700 0.116 0.000 1.034 16 T CA -0.247 61.916 62.100 0.106 0.000 1.018 16 T CB 1.497 70.437 68.868 0.121 0.000 1.135 16 T HN 0.971 nan 8.240 nan 0.000 0.532 17 V N 0.790 120.696 119.914 -0.013 0.000 2.469 17 V HA -0.134 3.934 4.120 -0.086 0.000 0.251 17 V C 2.294 178.303 176.094 -0.142 0.000 1.064 17 V CA 2.311 64.531 62.300 -0.133 0.000 1.066 17 V CB -1.004 30.587 31.823 -0.388 0.000 0.667 17 V HN 0.956 nan 8.190 nan 0.000 0.461 18 E N -0.021 120.128 120.200 -0.084 0.000 2.106 18 E HA -0.159 4.139 4.350 -0.086 0.000 0.192 18 E C 1.954 178.580 176.600 0.043 0.000 0.984 18 E CA 1.469 57.858 56.400 -0.019 0.000 0.806 18 E CB -0.257 29.490 29.700 0.078 0.000 0.750 18 E HN 0.663 nan 8.360 nan 0.000 0.458 19 D N -0.130 120.313 120.400 0.071 0.000 2.117 19 D HA -0.110 4.478 4.640 -0.086 0.000 0.198 19 D C 2.002 178.295 176.300 -0.012 0.000 0.982 19 D CA 0.850 54.878 54.000 0.048 0.000 0.828 19 D CB -0.152 40.693 40.800 0.076 0.000 0.967 19 D HN 0.054 nan 8.370 nan 0.000 0.464 20 V N 1.521 121.423 119.914 -0.020 0.000 2.255 20 V HA -0.240 3.829 4.120 -0.086 0.000 0.247 20 V C 2.748 178.802 176.094 -0.068 0.000 1.051 20 V CA 1.273 63.529 62.300 -0.073 0.000 1.018 20 V CB -0.636 31.160 31.823 -0.045 0.000 0.641 20 V HN 0.154 nan 8.190 nan 0.000 0.445 21 L N 0.204 121.398 121.223 -0.048 0.000 2.042 21 L HA -0.199 4.090 4.340 -0.086 0.000 0.210 21 L C 2.765 179.665 176.870 0.050 0.000 1.076 21 L CA 1.698 56.509 54.840 -0.048 0.000 0.749 21 L CB -0.908 41.156 42.059 0.009 0.000 0.893 21 L HN 0.364 nan 8.230 nan 0.000 0.432 22 A N -0.295 122.594 122.820 0.115 0.000 1.883 22 A HA -0.179 4.089 4.320 -0.086 0.000 0.217 22 A C 2.370 180.016 177.584 0.104 0.000 1.186 22 A CA 2.046 54.181 52.037 0.163 0.000 0.624 22 A CB -0.949 18.105 19.000 0.089 0.000 0.822 22 A HN 0.194 nan 8.150 nan 0.000 0.444 23 V N 0.338 120.258 119.914 0.010 0.000 2.343 23 V HA -0.283 3.785 4.120 -0.086 0.000 0.247 23 V C 2.431 178.510 176.094 -0.025 0.000 1.051 23 V CA 2.093 64.376 62.300 -0.029 0.000 1.036 23 V CB -0.661 31.102 31.823 -0.100 0.000 0.654 23 V HN 0.585 nan 8.190 nan 0.000 0.451 24 I N -1.194 119.332 120.570 -0.073 0.000 2.226 24 I HA -0.223 3.895 4.170 -0.086 0.000 0.245 24 I C 2.354 178.408 176.117 -0.105 0.000 1.100 24 I CA 1.616 62.841 61.300 -0.125 0.000 1.374 24 I CB -0.494 37.377 38.000 -0.217 0.000 1.057 24 I HN 0.215 nan 8.210 nan 0.000 0.413 25 F N 1.066 121.015 119.950 -0.001 0.000 2.126 25 F HA -0.211 4.259 4.527 -0.095 0.000 0.299 25 F C 2.355 178.160 175.800 0.008 0.000 1.096 25 F CA 1.500 59.503 58.000 0.005 0.000 1.255 25 F CB -0.809 38.183 39.000 -0.013 0.000 0.997 25 F HN -0.045 nan 8.300 nan 0.000 0.479 26 L N -0.696 120.637 121.223 0.183 0.000 2.093 26 L HA -0.161 4.128 4.340 -0.086 0.000 0.208 26 L C 1.721 178.642 176.870 0.085 0.000 1.085 26 L CA 0.798 55.703 54.840 0.110 0.000 0.755 26 L CB -0.561 41.540 42.059 0.069 0.000 0.904 26 L HN 0.092 nan 8.230 nan 0.000 0.435 27 L N 1.061 122.324 121.223 0.067 0.000 2.747 27 L HA -0.053 4.235 4.340 -0.086 0.000 0.248 27 L C 2.108 179.025 176.870 0.078 0.000 1.191 27 L CA 0.066 54.946 54.840 0.067 0.000 1.003 27 L CB -0.515 41.572 42.059 0.045 0.000 1.235 27 L HN 0.348 nan 8.230 nan 0.000 0.426 28 K N 0.988 121.439 120.400 0.084 0.000 2.209 28 K HA -0.132 4.136 4.320 -0.086 0.000 0.204 28 K C 0.494 177.138 176.600 0.073 0.000 1.048 28 K CA 0.812 57.148 56.287 0.081 0.000 0.940 28 K CB -0.003 32.551 32.500 0.090 0.000 0.729 28 K HN 0.533 nan 8.250 nan 0.000 0.451 29 E N 1.675 121.919 120.200 0.074 0.000 2.256 29 E HA 0.360 4.659 4.350 -0.086 0.000 0.267 29 E C -2.724 173.931 176.600 0.091 0.000 0.892 29 E CA -3.116 53.325 56.400 0.068 0.000 0.775 29 E CB 1.634 31.365 29.700 0.052 0.000 1.207 29 E HN -0.151 nan 8.360 nan 0.000 0.420 30 P HA 0.021 nan 4.420 nan 0.000 0.262 30 P C -0.711 176.656 177.300 0.113 0.000 1.182 30 P CA 0.309 63.494 63.100 0.141 0.000 0.761 30 P CB 0.554 32.320 31.700 0.109 0.000 0.795 31 L N 1.956 123.263 121.223 0.139 0.000 2.409 31 L HA 0.585 4.873 4.340 -0.086 0.000 0.262 31 L C 0.902 177.877 176.870 0.174 0.000 0.992 31 L CA -0.980 53.931 54.840 0.118 0.000 0.817 31 L CB 2.525 44.637 42.059 0.089 0.000 1.350 31 L HN 0.389 nan 8.230 nan 0.000 0.411 32 G N 0.258 109.138 108.800 0.134 0.000 2.507 32 G HA2 0.303 4.212 3.960 -0.086 0.000 0.271 32 G HA3 0.303 4.212 3.960 -0.086 0.000 0.271 32 G C 0.783 175.775 174.900 0.154 0.000 1.189 32 G CA -0.497 44.703 45.100 0.166 0.000 0.859 32 G HN 0.843 nan 8.290 nan 0.000 0.542 33 R N 0.355 120.957 120.500 0.171 0.000 2.120 33 R HA -0.062 4.226 4.340 -0.086 0.000 0.234 33 R C 2.003 178.313 176.300 0.017 0.000 1.123 33 R CA 1.332 57.460 56.100 0.047 0.000 0.975 33 R CB -0.124 30.211 30.300 0.058 0.000 0.866 33 R HN 0.500 nan 8.270 nan 0.000 0.446 34 K N 1.142 121.562 120.400 0.034 0.000 2.116 34 K HA -0.100 4.168 4.320 -0.086 0.000 0.203 34 K C 2.155 178.765 176.600 0.017 0.000 1.052 34 K CA 1.141 57.439 56.287 0.020 0.000 0.952 34 K CB 0.163 32.676 32.500 0.022 0.000 0.729 34 K HN 0.284 nan 8.250 nan 0.000 0.446 35 Q N 0.408 120.224 119.800 0.026 0.000 2.084 35 Q HA -0.153 4.135 4.340 -0.086 0.000 0.202 35 Q C 2.019 178.028 176.000 0.015 0.000 0.978 35 Q CA 1.313 57.131 55.803 0.024 0.000 0.844 35 Q CB -0.022 28.737 28.738 0.035 0.000 0.898 35 Q HN 0.296 nan 8.270 nan 0.000 0.426 36 I N 0.528 121.102 120.570 0.007 0.000 2.163 36 I HA -0.254 3.865 4.170 -0.086 0.000 0.243 36 I C 2.203 178.309 176.117 -0.017 0.000 1.085 36 I CA 1.290 62.581 61.300 -0.014 0.000 1.347 36 I CB -1.190 36.778 38.000 -0.054 0.000 1.044 36 I HN 0.129 nan 8.210 nan 0.000 0.408 37 S N 0.786 116.475 115.700 -0.018 0.000 2.374 37 S HA -0.241 4.177 4.470 -0.086 0.000 0.227 37 S C 1.813 176.410 174.600 -0.005 0.000 1.037 37 S CA 1.968 60.159 58.200 -0.015 0.000 1.024 37 S CB -0.354 62.840 63.200 -0.011 0.000 0.861 37 S HN 0.676 nan 8.310 nan 0.000 0.456 38 E N 1.249 121.450 120.200 0.001 0.000 2.072 38 E HA -0.093 4.205 4.350 -0.086 0.000 0.190 38 E C 2.043 178.647 176.600 0.008 0.000 0.982 38 E CA 0.787 57.191 56.400 0.006 0.000 0.803 38 E CB -0.246 29.460 29.700 0.010 0.000 0.755 38 E HN 0.349 nan 8.360 nan 0.000 0.453 39 R N 0.257 120.762 120.500 0.009 0.000 2.153 39 R HA 0.118 4.406 4.340 -0.086 0.000 0.218 39 R C 2.295 178.602 176.300 0.012 0.000 1.072 39 R CA 0.769 56.876 56.100 0.013 0.000 0.990 39 R CB -0.035 30.275 30.300 0.017 0.000 0.889 39 R HN 0.289 nan 8.270 nan 0.000 0.452 40 L N -0.139 121.087 121.223 0.006 0.000 2.416 40 L HA 0.085 4.373 4.340 -0.086 0.000 0.216 40 L C 0.386 177.258 176.870 0.003 0.000 1.098 40 L CA 0.170 55.014 54.840 0.006 0.000 0.840 40 L CB -0.035 42.022 42.059 -0.004 0.000 0.981 40 L HN 0.156 nan 8.230 nan 0.000 0.462 41 E N 0.664 120.863 120.200 -0.001 0.000 2.340 41 E HA -0.207 4.091 4.350 -0.086 0.000 0.240 41 E C -0.832 175.761 176.600 -0.012 0.000 1.154 41 E CA -0.034 56.362 56.400 -0.006 0.000 0.717 41 E CB -0.783 28.913 29.700 -0.007 0.000 1.250 41 E HN 0.107 nan 8.360 nan 0.000 0.386 42 L N -0.189 121.028 121.223 -0.010 0.000 2.342 42 L HA 0.613 4.901 4.340 -0.086 0.000 0.271 42 L C 1.118 177.983 176.870 -0.009 0.000 1.008 42 L CA 0.376 55.210 54.840 -0.009 0.000 0.818 42 L CB 1.589 43.645 42.059 -0.006 0.000 1.296 42 L HN 0.137 nan 8.230 nan 0.000 0.427 43 G N 0.363 109.159 108.800 -0.006 0.000 2.630 43 G HA2 0.052 3.960 3.960 -0.086 0.000 0.236 43 G HA3 0.052 3.960 3.960 -0.086 0.000 0.236 43 G C 0.612 175.509 174.900 -0.005 0.000 1.248 43 G CA -0.111 44.986 45.100 -0.005 0.000 0.844 43 G HN 0.843 nan 8.290 nan 0.000 0.588 44 E N 0.845 121.042 120.200 -0.005 0.000 2.077 44 E HA -0.122 4.176 4.350 -0.086 0.000 0.193 44 E C 2.539 179.136 176.600 -0.004 0.000 0.989 44 E CA 1.243 57.639 56.400 -0.006 0.000 0.800 44 E CB -0.396 29.302 29.700 -0.002 0.000 0.746 44 E HN 0.586 nan 8.360 nan 0.000 0.452 45 G N -0.020 108.782 108.800 0.003 0.000 2.421 45 G HA2 -0.263 3.645 3.960 -0.086 0.000 0.216 45 G HA3 -0.263 3.645 3.960 -0.086 0.000 0.216 45 G C 1.733 176.648 174.900 0.025 0.000 1.171 45 G CA 0.926 46.033 45.100 0.012 0.000 0.775 45 G HN 0.231 nan 8.290 nan 0.000 0.543 46 S N -0.166 115.554 115.700 0.033 0.000 2.356 46 S HA -0.103 4.316 4.470 -0.086 0.000 0.223 46 S C 2.537 177.152 174.600 0.026 0.000 1.032 46 S CA 1.191 59.436 58.200 0.075 0.000 1.005 46 S CB -0.282 62.960 63.200 0.070 0.000 0.867 46 S HN 0.177 nan 8.310 nan 0.000 0.449 47 V N 2.074 121.972 119.914 -0.027 0.000 2.343 47 V HA -0.140 3.929 4.120 -0.086 0.000 0.247 47 V C 2.599 178.620 176.094 -0.121 0.000 1.051 47 V CA 1.490 63.735 62.300 -0.091 0.000 1.036 47 V CB -0.574 31.203 31.823 -0.076 0.000 0.654 47 V HN 0.350 nan 8.190 nan 0.000 0.451 48 R N -0.095 120.362 120.500 -0.072 0.000 2.083 48 R HA -0.153 4.135 4.340 -0.086 0.000 0.237 48 R C 2.381 178.629 176.300 -0.086 0.000 1.137 48 R CA 2.107 58.165 56.100 -0.070 0.000 0.951 48 R CB -0.918 29.366 30.300 -0.026 0.000 0.851 48 R HN 0.521 nan 8.270 nan 0.000 0.434 49 T N 1.974 116.504 114.554 -0.040 0.000 2.777 49 T HA -0.121 4.177 4.350 -0.086 0.000 0.266 49 T C 1.786 176.416 174.700 -0.117 0.000 1.040 49 T CA 0.950 63.050 62.100 -0.000 0.000 1.141 49 T CB -0.268 68.683 68.868 0.138 0.000 0.868 49 T HN 0.087 nan 8.240 nan 0.000 0.444 50 L N 1.308 122.347 121.223 -0.308 0.000 2.012 50 L HA -0.013 4.275 4.340 -0.086 0.000 0.210 50 L C 2.124 178.723 176.870 -0.451 0.000 1.073 50 L CA 1.712 56.117 54.840 -0.726 0.000 0.748 50 L CB -0.875 40.703 42.059 -0.802 0.000 0.891 50 L HN 0.253 nan 8.230 nan 0.000 0.431 51 L N -1.224 119.792 121.223 -0.346 0.000 2.093 51 L HA -0.167 4.121 4.340 -0.086 0.000 0.208 51 L C 2.716 179.410 176.870 -0.293 0.000 1.085 51 L CA 0.689 55.327 54.840 -0.336 0.000 0.755 51 L CB -0.571 41.239 42.059 -0.416 0.000 0.904 51 L HN 0.209 nan 8.230 nan 0.000 0.435 52 R N 0.499 120.829 120.500 -0.283 0.000 2.081 52 R HA -0.151 4.137 4.340 -0.086 0.000 0.235 52 R C 2.172 178.067 176.300 -0.676 0.000 1.131 52 R CA 1.191 57.043 56.100 -0.413 0.000 0.960 52 R CB -0.537 29.586 30.300 -0.295 0.000 0.856 52 R HN 0.094 nan 8.270 nan 0.000 0.436 53 K N 0.527 120.682 120.400 -0.409 0.000 2.057 53 K HA -0.012 4.256 4.320 -0.086 0.000 0.207 53 K C 1.903 178.374 176.600 -0.215 0.000 1.049 53 K CA 1.253 57.381 56.287 -0.265 0.000 0.931 53 K CB -0.407 32.054 32.500 -0.065 0.000 0.714 53 K HN 0.112 nan 8.250 nan 0.000 0.440 54 L N 0.079 121.162 121.223 -0.233 0.000 2.079 54 L HA -0.195 4.093 4.340 -0.086 0.000 0.210 54 L C 2.528 179.311 176.870 -0.144 0.000 1.081 54 L CA 1.578 56.313 54.840 -0.174 0.000 0.752 54 L CB -0.656 41.284 42.059 -0.197 0.000 0.896 54 L HN 0.279 nan 8.230 nan 0.000 0.433 55 S N -0.907 114.682 115.700 -0.185 0.000 2.368 55 S HA -0.214 4.204 4.470 -0.086 0.000 0.225 55 S C 1.869 176.473 174.600 0.005 0.000 1.030 55 S CA 1.276 59.411 58.200 -0.108 0.000 0.999 55 S CB -0.324 62.816 63.200 -0.100 0.000 0.844 55 S HN 0.533 nan 8.310 nan 0.000 0.459 56 H N 0.127 119.178 119.070 -0.032 0.000 2.387 56 H HA 0.056 4.561 4.556 -0.084 0.000 0.299 56 H C 1.658 176.974 175.328 -0.020 0.000 1.090 56 H CA 1.288 57.324 56.048 -0.019 0.000 1.332 56 H CB -0.063 29.694 29.762 -0.008 0.000 1.386 56 H HN 0.305 nan 8.280 nan 0.000 0.516 57 L N 0.669 121.942 121.223 0.083 0.000 2.599 57 L HA -0.039 4.250 4.340 -0.086 0.000 0.230 57 L C 0.325 177.199 176.870 0.008 0.000 1.141 57 L CA 0.068 54.931 54.840 0.037 0.000 0.877 57 L CB 0.155 42.223 42.059 0.015 0.000 1.009 57 L HN 0.317 nan 8.230 nan 0.000 0.447 58 D N -0.366 120.034 120.400 0.000 0.000 2.800 58 D HA -0.249 4.339 4.640 -0.086 0.000 0.232 58 D C 0.752 177.027 176.300 -0.040 0.000 1.137 58 D CA 0.655 54.643 54.000 -0.020 0.000 0.718 58 D CB -1.044 39.754 40.800 -0.003 0.000 1.084 58 D HN 0.372 nan 8.370 nan 0.000 0.432 59 I N -0.473 120.061 120.570 -0.060 0.000 3.081 59 I HA 0.115 4.233 4.170 -0.086 0.000 0.274 59 I C 1.516 177.570 176.117 -0.104 0.000 1.178 59 I CA 0.365 61.624 61.300 -0.069 0.000 1.460 59 I CB 0.031 37.990 38.000 -0.069 0.000 1.137 59 I HN 0.266 nan 8.210 nan 0.000 0.443 60 I N -2.383 118.102 120.570 -0.143 0.000 3.002 60 I HA 0.622 4.741 4.170 -0.086 0.000 0.310 60 I C -0.801 175.132 176.117 -0.307 0.000 1.087 60 I CA -0.833 60.332 61.300 -0.226 0.000 1.017 60 I CB 2.208 40.109 38.000 -0.166 0.000 1.226 60 I HN -0.198 nan 8.210 nan 0.000 0.443 61 R N 1.754 121.885 120.500 -0.615 0.000 2.808 61 R HA 0.556 4.844 4.340 -0.086 0.000 0.272 61 R C -1.265 174.671 176.300 -0.607 0.000 0.995 61 R CA -0.869 54.873 56.100 -0.597 0.000 0.917 61 R CB 2.198 32.105 30.300 -0.654 0.000 1.217 61 R HN 0.836 nan 8.270 nan 0.000 0.471 62 S N 1.701 117.246 115.700 -0.260 0.000 2.472 62 S HA 0.473 4.892 4.470 -0.086 0.000 0.303 62 S C -0.594 173.999 174.600 -0.012 0.000 1.099 62 S CA -0.347 57.707 58.200 -0.244 0.000 1.077 62 S CB 0.465 63.473 63.200 -0.320 0.000 1.031 62 S HN 0.418 nan 8.310 nan 0.000 0.487 67 H N -0.356 118.770 119.070 0.095 0.000 2.525 67 H HA 0.560 5.068 4.556 -0.080 0.000 0.339 67 H C -0.413 174.993 175.328 0.130 0.000 1.109 67 H CA 0.521 56.593 56.048 0.040 0.000 1.352 67 H CB 1.305 31.037 29.762 -0.050 0.000 1.461 67 H HN 0.499 nan 8.280 nan 0.000 0.533 68 F N -0.443 119.556 119.950 0.081 0.000 2.629 68 F HA 0.477 4.953 4.527 -0.084 0.000 0.316 68 F C -1.262 174.558 175.800 0.034 0.000 1.081 68 F CA -1.418 56.608 58.000 0.044 0.000 0.954 68 F CB 0.858 39.869 39.000 0.018 0.000 1.337 68 F HN 0.187 nan 8.300 nan 0.000 0.474 69 L N 2.590 123.910 121.223 0.161 0.000 2.367 69 L HA 0.328 4.616 4.340 -0.086 0.000 0.275 69 L C 0.878 177.822 176.870 0.123 0.000 1.129 69 L CA -0.401 54.473 54.840 0.057 0.000 0.839 69 L CB 1.252 43.352 42.059 0.068 0.000 1.133 69 L HN 0.984 nan 8.230 nan 0.000 0.453 70 T N -0.191 114.362 114.554 -0.002 0.000 2.729 70 T HA 0.218 4.516 4.350 -0.086 0.000 0.298 70 T C 1.400 176.140 174.700 0.067 0.000 1.013 70 T CA -0.629 61.501 62.100 0.049 0.000 0.957 70 T CB 0.599 69.456 68.868 -0.018 0.000 1.130 70 T HN 0.454 nan 8.240 nan 0.000 0.526 71 L N 0.097 121.358 121.223 0.063 0.000 2.046 71 L HA -0.057 4.231 4.340 -0.086 0.000 0.208 71 L C 3.052 179.937 176.870 0.025 0.000 1.077 71 L CA 1.730 56.597 54.840 0.045 0.000 0.747 71 L CB -0.696 41.387 42.059 0.040 0.000 0.896 71 L HN 0.808 nan 8.230 nan 0.000 0.432 72 K N 0.491 120.900 120.400 0.015 0.000 2.032 72 K HA -0.168 4.100 4.320 -0.086 0.000 0.209 72 K C 2.075 178.672 176.600 -0.005 0.000 1.048 72 K CA 1.590 57.879 56.287 0.003 0.000 0.927 72 K CB -0.348 32.151 32.500 -0.002 0.000 0.712 72 K HN 0.327 nan 8.250 nan 0.000 0.441 73 G N 1.238 110.033 108.800 -0.009 0.000 2.418 73 G HA2 -0.292 3.616 3.960 -0.086 0.000 0.217 73 G HA3 -0.292 3.616 3.960 -0.086 0.000 0.217 73 G C 1.527 176.421 174.900 -0.009 0.000 1.158 73 G CA 1.132 46.220 45.100 -0.020 0.000 0.771 73 G HN 0.282 nan 8.290 nan 0.000 0.545 74 K N 0.869 121.278 120.400 0.015 0.000 2.097 74 K HA -0.021 4.247 4.320 -0.086 0.000 0.206 74 K C 2.317 178.922 176.600 0.008 0.000 1.049 74 K CA 1.499 57.798 56.287 0.020 0.000 0.933 74 K CB -0.262 32.261 32.500 0.038 0.000 0.717 74 K HN 0.437 nan 8.250 nan 0.000 0.442 75 E N -0.109 120.095 120.200 0.006 0.000 2.106 75 E HA -0.134 4.164 4.350 -0.086 0.000 0.192 75 E C 2.017 178.613 176.600 -0.008 0.000 0.984 75 E CA 1.318 57.719 56.400 0.002 0.000 0.806 75 E CB -0.124 29.578 29.700 0.003 0.000 0.750 75 E HN 0.316 nan 8.360 nan 0.000 0.458 76 I N 0.725 121.285 120.570 -0.016 0.000 2.179 76 I HA -0.277 3.841 4.170 -0.086 0.000 0.242 76 I C 2.729 178.818 176.117 -0.047 0.000 1.088 76 I CA 1.053 62.335 61.300 -0.030 0.000 1.357 76 I CB -0.191 37.786 38.000 -0.039 0.000 1.051 76 I HN 0.013 nan 8.210 nan 0.000 0.409 77 R N 0.789 121.256 120.500 -0.056 0.000 2.091 77 R HA -0.205 4.083 4.340 -0.086 0.000 0.238 77 R C 1.874 178.160 176.300 -0.023 0.000 1.136 77 R CA 1.958 58.013 56.100 -0.074 0.000 0.959 77 R CB -0.168 30.103 30.300 -0.049 0.000 0.856 77 R HN 0.328 nan 8.270 nan 0.000 0.437 78 D N 0.271 120.670 120.400 -0.003 0.000 2.117 78 D HA -0.146 4.442 4.640 -0.086 0.000 0.197 78 D C 1.719 178.024 176.300 0.008 0.000 0.987 78 D CA 1.302 55.310 54.000 0.013 0.000 0.829 78 D CB -0.052 40.755 40.800 0.012 0.000 0.961 78 D HN 0.249 nan 8.370 nan 0.000 0.460 79 K N 0.188 120.585 120.400 -0.005 0.000 2.063 79 K HA -0.065 4.203 4.320 -0.086 0.000 0.208 79 K C 2.284 178.877 176.600 -0.013 0.000 1.048 79 K CA 0.589 56.869 56.287 -0.013 0.000 0.928 79 K CB -0.130 32.362 32.500 -0.014 0.000 0.713 79 K HN 0.142 nan 8.250 nan 0.000 0.442 80 L N 0.683 121.909 121.223 0.005 0.000 2.046 80 L HA -0.171 4.117 4.340 -0.086 0.000 0.208 80 L C 2.160 179.134 176.870 0.174 0.000 1.077 80 L CA 1.027 55.920 54.840 0.087 0.000 0.747 80 L CB -0.282 41.758 42.059 -0.032 0.000 0.896 80 L HN 0.200 nan 8.230 nan 0.000 0.432 81 L N -0.492 120.813 121.223 0.137 0.000 2.465 81 L HA -0.100 4.188 4.340 -0.086 0.000 0.224 81 L C 2.654 179.570 176.870 0.077 0.000 1.145 81 L CA 0.809 55.750 54.840 0.170 0.000 0.834 81 L CB -0.327 41.819 42.059 0.144 0.000 0.944 81 L HN 0.367 nan 8.230 nan 0.000 0.451 82 S N 0.208 115.915 115.700 0.012 0.000 2.453 82 S HA -0.146 4.272 4.470 -0.086 0.000 0.231 82 S C 1.751 176.292 174.600 -0.099 0.000 1.005 82 S CA 0.809 58.990 58.200 -0.031 0.000 0.949 82 S CB -0.063 63.114 63.200 -0.038 0.000 0.774 82 S HN 0.613 nan 8.310 nan 0.000 0.510 83 M N -1.986 117.483 119.600 -0.218 0.000 2.331 83 M HA 0.528 4.956 4.480 -0.086 0.000 0.266 83 M C -0.915 175.014 176.300 -0.618 0.000 1.055 83 M CA -0.242 54.773 55.300 -0.475 0.000 1.048 83 M CB 0.450 32.641 32.600 -0.682 0.000 1.460 83 M HN 0.110 nan 8.290 nan 0.000 0.519 84 F N 1.162 121.177 119.950 0.108 0.000 2.613 84 F HA 0.608 5.087 4.527 -0.080 0.000 0.314 84 F C 0.370 176.237 175.800 0.113 0.000 1.075 84 F CA -1.503 56.569 58.000 0.120 0.000 0.945 84 F CB 1.458 40.592 39.000 0.224 0.000 1.310 84 F HN 0.074 nan 8.300 nan 0.000 0.467 85 S N -0.098 115.768 115.700 0.276 0.000 2.645 85 S HA 0.328 4.747 4.470 -0.086 0.000 0.266 85 S C -0.287 174.394 174.600 0.136 0.000 1.258 85 S CA -0.959 57.341 58.200 0.167 0.000 0.990 85 S CB 0.679 63.947 63.200 0.115 0.000 0.967 85 S HN 0.505 nan 8.310 nan 0.000 0.556 86 E N 2.114 122.376 120.200 0.104 0.000 2.480 86 E HA 0.144 4.442 4.350 -0.086 0.000 0.258 86 E C -2.236 174.315 176.600 -0.082 0.000 0.984 86 E CA -1.231 55.198 56.400 0.048 0.000 0.930 86 E CB -0.340 29.401 29.700 0.067 0.000 0.936 86 E HN 0.432 nan 8.360 nan 0.000 0.466 87 P HA 0.049 nan 4.420 nan 0.000 0.265 87 P C -0.413 176.815 177.300 -0.120 0.000 1.193 87 P CA 0.072 63.013 63.100 -0.265 0.000 0.765 87 P CB 0.387 31.825 31.700 -0.437 0.000 0.823 88 I N 2.271 122.795 120.570 -0.078 0.000 2.545 88 I HA 0.563 4.682 4.170 -0.086 0.000 0.292 88 I C 0.037 176.140 176.117 -0.024 0.000 1.040 88 I CA -0.660 60.621 61.300 -0.033 0.000 1.068 88 I CB 1.813 39.809 38.000 -0.007 0.000 1.251 88 I HN 0.383 nan 8.210 nan 0.000 0.424 89 G N 6.680 115.475 108.800 -0.009 0.000 2.380 89 G HA2 0.543 4.451 3.960 -0.086 0.000 0.262 89 G HA3 0.543 4.451 3.960 -0.086 0.000 0.262 89 G C -0.473 174.432 174.900 0.008 0.000 1.243 89 G CA 0.122 45.223 45.100 0.002 0.000 0.865 89 G HN 0.923 nan 8.290 nan 0.000 0.513 90 V N -0.474 119.447 119.914 0.013 0.000 3.119 90 V HA 0.937 5.005 4.120 -0.086 0.000 0.311 90 V C -0.133 175.969 176.094 0.012 0.000 1.259 90 V CA -0.877 61.426 62.300 0.006 0.000 1.067 90 V CB 1.637 33.454 31.823 -0.009 0.000 1.123 90 V HN 0.934 nan 8.190 nan 0.000 0.463 91 S N -0.188 115.506 115.700 -0.010 0.000 2.557 91 S HA 0.785 5.203 4.470 -0.086 0.000 0.291 91 S C -1.273 173.272 174.600 -0.090 0.000 1.116 91 S CA -0.431 57.759 58.200 -0.017 0.000 0.992 91 S CB 1.472 64.665 63.200 -0.011 0.000 1.028 91 S HN 1.179 nan 8.310 nan 0.000 0.484 92 V N 4.726 124.542 119.914 -0.163 0.000 2.407 92 V HA 0.442 4.510 4.120 -0.086 0.000 0.291 92 V C -0.443 175.468 176.094 -0.304 0.000 1.018 92 V CA -0.624 61.409 62.300 -0.445 0.000 0.842 92 V CB 1.326 32.492 31.823 -1.095 0.000 0.996 92 V HN 1.068 nan 8.190 nan 0.000 0.426 93 D N 4.394 124.719 120.400 -0.125 0.000 2.737 93 D HA -0.214 4.374 4.640 -0.086 0.000 0.233 93 D C 1.372 177.605 176.300 -0.112 0.000 1.155 93 D CA 1.713 55.692 54.000 -0.036 0.000 0.667 93 D CB -0.864 39.954 40.800 0.029 0.000 1.060 93 D HN 1.422 nan 8.370 nan 0.000 0.427 94 G N -1.434 107.281 108.800 -0.140 0.000 2.179 94 G HA2 -0.370 3.539 3.960 -0.086 0.000 0.260 94 G HA3 -0.370 3.539 3.960 -0.086 0.000 0.260 94 G C 0.085 174.796 174.900 -0.314 0.000 0.977 94 G CA 0.535 45.496 45.100 -0.232 0.000 0.641 94 G HN 0.454 nan 8.290 nan 0.000 0.533 95 Y N 1.521 121.824 120.300 0.005 0.000 2.352 95 Y HA 0.534 5.033 4.550 -0.084 0.000 0.326 95 Y C -1.680 174.266 175.900 0.077 0.000 1.166 95 Y CA -2.422 55.728 58.100 0.084 0.000 1.182 95 Y CB 1.299 39.900 38.460 0.235 0.000 1.216 95 Y HN -0.046 nan 8.280 nan 0.000 0.474 96 P HA 0.176 nan 4.420 nan 0.000 0.268 96 P C -0.160 177.262 177.300 0.203 0.000 1.204 96 P CA 0.115 63.311 63.100 0.160 0.000 0.768 96 P CB 1.060 32.832 31.700 0.120 0.000 0.842 97 G N 2.083 110.971 108.800 0.146 0.000 2.730 97 G HA2 0.712 4.621 3.960 -0.086 0.000 0.289 97 G HA3 0.712 4.621 3.960 -0.086 0.000 0.289 97 G C -1.618 173.326 174.900 0.073 0.000 1.341 97 G CA -0.563 44.632 45.100 0.159 0.000 0.932 97 G HN 0.386 nan 8.290 nan 0.000 0.481 98 I N 0.321 120.922 120.570 0.053 0.000 2.656 98 I HA 0.573 4.691 4.170 -0.086 0.000 0.292 98 I C -0.243 175.861 176.117 -0.022 0.000 1.144 98 I CA -0.830 60.466 61.300 -0.007 0.000 1.038 98 I CB 1.615 39.589 38.000 -0.042 0.000 1.244 98 I HN 0.684 nan 8.210 nan 0.000 0.420 99 A N 7.636 130.431 122.820 -0.042 0.000 2.318 99 A HA 0.904 5.172 4.320 -0.086 0.000 0.324 99 A C -0.786 176.750 177.584 -0.080 0.000 1.170 99 A CA -0.457 51.550 52.037 -0.050 0.000 0.810 99 A CB 1.083 20.064 19.000 -0.031 0.000 1.198 99 A HN 0.592 nan 8.150 nan 0.000 0.484 100 I N 2.715 123.230 120.570 -0.091 0.000 2.499 100 I HA 0.292 4.410 4.170 -0.086 0.000 0.288 100 I C -0.677 175.429 176.117 -0.017 0.000 1.048 100 I CA -0.953 60.290 61.300 -0.095 0.000 1.062 100 I CB 2.128 40.004 38.000 -0.208 0.000 1.238 100 I HN 0.304 nan 8.210 nan 0.000 0.426 101 V N 6.761 126.708 119.914 0.054 0.000 2.530 101 V HA 0.225 4.293 4.120 -0.086 0.000 0.282 101 V C 0.169 176.369 176.094 0.177 0.000 1.048 101 V CA -0.505 61.853 62.300 0.097 0.000 0.997 101 V CB 1.536 33.445 31.823 0.143 0.000 0.987 101 V HN 0.401 nan 8.190 nan 0.000 0.477 102 V N 5.752 125.750 119.914 0.140 0.000 2.347 102 V HA 0.345 4.414 4.120 -0.086 0.000 0.280 102 V C 0.187 176.324 176.094 0.071 0.000 1.021 102 V CA -0.928 61.476 62.300 0.174 0.000 0.847 102 V CB 1.233 33.137 31.823 0.135 0.000 0.990 102 V HN 0.824 nan 8.190 nan 0.000 0.444 103 K N 3.433 123.839 120.400 0.009 0.000 2.218 103 K HA 0.279 4.547 4.320 -0.086 0.000 0.276 103 K C 0.657 177.247 176.600 -0.017 0.000 1.022 103 K CA -0.343 55.943 56.287 -0.001 0.000 0.946 103 K CB 0.192 32.676 32.500 -0.027 0.000 1.000 103 K HN 0.683 nan 8.250 nan 0.000 0.468 104 N N 2.047 120.757 118.700 0.016 0.000 2.678 104 N HA -0.133 4.555 4.740 -0.086 0.000 0.268 104 N C -2.457 173.069 175.510 0.028 0.000 1.010 104 N CA -0.025 53.037 53.050 0.021 0.000 0.784 104 N CB -0.440 38.048 38.487 0.001 0.000 0.905 104 N HN 0.348 nan 8.380 nan 0.000 0.552 105 P HA 0.287 nan 4.420 nan 0.000 0.274 105 P C -2.347 175.022 177.300 0.116 0.000 1.246 105 P CA -0.909 62.247 63.100 0.094 0.000 0.795 105 P CB 0.275 32.070 31.700 0.159 0.000 1.006 106 P HA 0.235 nan 4.420 nan 0.000 0.279 106 P C -0.220 177.189 177.300 0.182 0.000 1.282 106 P CA -0.138 63.026 63.100 0.106 0.000 0.788 106 P CB 0.389 32.132 31.700 0.072 0.000 1.139 107 E N -0.331 119.922 120.200 0.088 0.000 2.373 107 E HA 0.419 4.717 4.350 -0.086 0.000 0.263 107 E C -0.877 175.780 176.600 0.095 0.000 1.073 107 E CA -0.067 56.335 56.400 0.004 0.000 0.894 107 E CB -0.094 29.556 29.700 -0.082 0.000 1.008 107 E HN 0.361 nan 8.360 nan 0.000 0.420 108 F N -0.128 119.822 119.950 -0.000 0.000 2.685 108 F HA 0.633 5.111 4.527 -0.083 0.000 0.315 108 F C -1.147 174.649 175.800 -0.005 0.000 1.126 108 F CA -1.249 56.746 58.000 -0.008 0.000 0.950 108 F CB 1.139 40.131 39.000 -0.012 0.000 1.360 108 F HN 0.019 nan 8.300 nan 0.000 0.469 109 K N 1.245 121.775 120.400 0.216 0.000 2.367 109 K HA 0.364 4.632 4.320 -0.086 0.000 0.263 109 K C 0.178 176.927 176.600 0.250 0.000 1.000 109 K CA -0.470 55.894 56.287 0.129 0.000 0.891 109 K CB 1.579 34.117 32.500 0.062 0.000 1.117 109 K HN 0.846 nan 8.250 nan 0.000 0.443 110 S N 2.043 117.914 115.700 0.285 0.000 2.370 110 S HA -0.162 4.256 4.470 -0.086 0.000 0.226 110 S C 1.795 176.473 174.600 0.129 0.000 1.033 110 S CA 1.028 59.388 58.200 0.267 0.000 1.011 110 S CB -0.173 63.179 63.200 0.254 0.000 0.852 110 S HN 0.658 nan 8.310 nan 0.000 0.457 111 I N 1.541 122.166 120.570 0.091 0.000 2.286 111 I HA -0.210 3.908 4.170 -0.086 0.000 0.248 111 I C 2.273 178.415 176.117 0.041 0.000 1.115 111 I CA 1.420 62.752 61.300 0.054 0.000 1.392 111 I CB -0.130 37.892 38.000 0.037 0.000 1.065 111 I HN 0.321 nan 8.210 nan 0.000 0.418 112 E N 0.446 120.676 120.200 0.050 0.000 2.077 112 E HA -0.220 4.078 4.350 -0.086 0.000 0.193 112 E C 2.264 178.880 176.600 0.027 0.000 0.989 112 E CA 1.355 57.778 56.400 0.038 0.000 0.800 112 E CB -0.173 29.553 29.700 0.044 0.000 0.746 112 E HN 0.528 nan 8.360 nan 0.000 0.452 113 L N 0.628 121.868 121.223 0.028 0.000 2.093 113 L HA -0.135 4.154 4.340 -0.086 0.000 0.208 113 L C 2.784 179.638 176.870 -0.027 0.000 1.085 113 L CA 0.875 55.703 54.840 -0.021 0.000 0.755 113 L CB -0.420 41.603 42.059 -0.060 0.000 0.904 113 L HN 0.087 nan 8.230 nan 0.000 0.435 114 R N 0.491 120.983 120.500 -0.013 0.000 2.083 114 R HA -0.195 4.093 4.340 -0.086 0.000 0.237 114 R C 1.815 178.091 176.300 -0.039 0.000 1.137 114 R CA 2.063 58.139 56.100 -0.041 0.000 0.951 114 R CB -0.173 30.113 30.300 -0.023 0.000 0.851 114 R HN 0.312 nan 8.270 nan 0.000 0.434 115 D N 0.437 120.831 120.400 -0.010 0.000 2.117 115 D HA -0.150 4.438 4.640 -0.086 0.000 0.197 115 D C 1.874 178.190 176.300 0.027 0.000 0.987 115 D CA 1.018 55.018 54.000 -0.000 0.000 0.829 115 D CB -0.171 40.636 40.800 0.011 0.000 0.961 115 D HN 0.262 nan 8.370 nan 0.000 0.460 116 E N 0.677 120.909 120.200 0.052 0.000 2.110 116 E HA -0.092 4.206 4.350 -0.086 0.000 0.193 116 E C 2.076 178.782 176.600 0.177 0.000 0.988 116 E CA 0.785 57.267 56.400 0.137 0.000 0.804 116 E CB -0.304 29.471 29.700 0.125 0.000 0.745 116 E HN 0.237 nan 8.360 nan 0.000 0.458 117 A N 1.051 123.917 122.820 0.076 0.000 1.898 117 A HA -0.120 4.149 4.320 -0.086 0.000 0.216 117 A C 2.337 179.927 177.584 0.011 0.000 1.181 117 A CA 1.030 53.094 52.037 0.045 0.000 0.620 117 A CB -0.609 18.350 19.000 -0.068 0.000 0.819 117 A HN 0.181 nan 8.150 nan 0.000 0.442 118 I N -0.482 120.060 120.570 -0.047 0.000 2.286 118 I HA -0.260 3.858 4.170 -0.086 0.000 0.248 118 I C 2.358 178.457 176.117 -0.030 0.000 1.115 118 I CA 1.390 62.642 61.300 -0.080 0.000 1.392 118 I CB -0.248 37.688 38.000 -0.106 0.000 1.065 118 I HN 0.281 nan 8.210 nan 0.000 0.418 119 K N 0.245 120.657 120.400 0.020 0.000 2.152 119 K HA -0.164 4.105 4.320 -0.086 0.000 0.206 119 K C 1.282 177.890 176.600 0.013 0.000 1.048 119 K CA 1.385 57.687 56.287 0.025 0.000 0.933 119 K CB -0.132 32.411 32.500 0.071 0.000 0.721 119 K HN 0.146 nan 8.250 nan 0.000 0.447 120 F N 1.598 121.459 119.950 -0.149 0.000 2.701 120 F HA 0.010 4.510 4.527 -0.044 0.000 0.295 120 F C -0.184 175.537 175.800 -0.132 0.000 1.165 120 F CA 0.251 58.139 58.000 -0.185 0.000 1.399 120 F CB -0.063 38.786 39.000 -0.252 0.000 0.996 120 F HN 0.077 nan 8.300 nan 0.000 0.513 121 D N -0.846 119.526 120.400 -0.047 0.000 3.099 121 D HA -0.176 4.412 4.640 -0.086 0.000 0.213 121 D C 0.466 176.711 176.300 -0.091 0.000 1.121 121 D CA 0.779 54.729 54.000 -0.084 0.000 0.951 121 D CB -1.238 39.498 40.800 -0.107 0.000 1.102 121 D HN 0.298 nan 8.370 nan 0.000 0.423 122 A N 0.447 123.203 122.820 -0.107 0.000 2.407 122 A HA 0.277 4.545 4.320 -0.086 0.000 0.248 122 A C 1.422 178.818 177.584 -0.314 0.000 1.082 122 A CA 0.559 52.463 52.037 -0.222 0.000 0.785 122 A CB 0.868 19.709 19.000 -0.266 0.000 1.020 122 A HN 0.154 nan 8.150 nan 0.000 0.489 123 K N 1.109 121.232 120.400 -0.461 0.000 2.186 123 K HA 0.194 4.462 4.320 -0.086 0.000 0.202 123 K C 0.735 176.919 176.600 -0.694 0.000 1.052 123 K CA 1.237 57.221 56.287 -0.506 0.000 0.965 123 K CB 0.020 32.199 32.500 -0.536 0.000 0.746 123 K HN 0.907 nan 8.250 nan 0.000 0.457 124 G N -0.920 107.075 108.800 -1.341 0.000 2.608 124 G HA2 0.650 4.559 3.960 -0.086 0.000 0.291 124 G HA3 0.650 4.559 3.960 -0.086 0.000 0.291 124 G C -1.915 171.977 174.900 -1.679 0.000 1.425 124 G CA -0.444 43.758 45.100 -1.496 0.000 0.787 124 G HN 0.238 nan 8.290 nan 0.000 0.484 125 A N -0.339 121.886 122.820 -0.992 0.000 2.589 125 A HA 0.804 5.072 4.320 -0.086 0.000 0.296 125 A C -0.981 176.617 177.584 0.023 0.000 1.062 125 A CA -0.532 51.251 52.037 -0.424 0.000 0.686 125 A CB 1.474 20.320 19.000 -0.257 0.000 1.282 125 A HN 0.715 nan 8.150 nan 0.000 0.404 126 M N 1.259 120.974 119.600 0.191 0.000 2.383 126 M HA 0.572 5.000 4.480 -0.086 0.000 0.325 126 M C -1.480 174.863 176.300 0.072 0.000 1.092 126 M CA -0.443 54.977 55.300 0.201 0.000 0.961 126 M CB 1.896 34.649 32.600 0.254 0.000 1.672 126 M HN 0.509 nan 8.290 nan 0.000 0.438 127 I N 4.085 124.698 120.570 0.072 0.000 2.420 127 I HA 0.423 4.541 4.170 -0.086 0.000 0.282 127 I C -0.849 175.319 176.117 0.085 0.000 1.019 127 I CA -0.016 61.278 61.300 -0.010 0.000 1.130 127 I CB 1.065 38.990 38.000 -0.125 0.000 1.262 127 I HN 0.514 nan 8.210 nan 0.000 0.454 128 L N 4.100 125.322 121.223 -0.002 0.000 2.335 128 L HA 0.801 5.089 4.340 -0.086 0.000 0.268 128 L C 0.531 177.456 176.870 0.091 0.000 1.016 128 L CA -0.428 54.400 54.840 -0.020 0.000 0.805 128 L CB 1.770 43.697 42.059 -0.221 0.000 1.311 128 L HN 0.519 nan 8.230 nan 0.000 0.456 129 T N -0.819 113.783 114.554 0.081 0.000 2.858 129 T HA 0.743 5.041 4.350 -0.086 0.000 0.285 129 T C -1.505 173.223 174.700 0.047 0.000 1.052 129 T CA -0.467 61.713 62.100 0.134 0.000 1.009 129 T CB 1.616 70.611 68.868 0.212 0.000 1.241 129 T HN 0.220 nan 8.240 nan 0.000 0.542 130 V N 2.871 122.829 119.914 0.073 0.000 2.444 130 V HA 0.630 4.698 4.120 -0.086 0.000 0.294 130 V C -0.313 175.835 176.094 0.090 0.000 1.022 130 V CA -0.703 61.628 62.300 0.051 0.000 0.850 130 V CB 1.392 33.262 31.823 0.079 0.000 0.992 130 V HN 0.789 nan 8.190 nan 0.000 0.426 131 K N 3.268 123.717 120.400 0.083 0.000 2.482 131 K HA 0.411 4.680 4.320 -0.086 0.000 0.251 131 K C -0.410 176.215 176.600 0.041 0.000 0.936 131 K CA -0.495 55.820 56.287 0.047 0.000 0.791 131 K CB 1.451 33.960 32.500 0.014 0.000 1.213 131 K HN 0.616 nan 8.250 nan 0.000 0.428 132 D N 2.987 123.401 120.400 0.024 0.000 2.751 132 D HA -0.198 4.391 4.640 -0.086 0.000 0.233 132 D C -0.825 175.511 176.300 0.060 0.000 1.149 132 D CA 1.709 55.726 54.000 0.028 0.000 0.682 132 D CB -1.394 39.413 40.800 0.011 0.000 1.068 132 D HN 0.949 nan 8.370 nan 0.000 0.429 133 N N -0.993 117.762 118.700 0.092 0.000 2.714 133 N HA -0.232 4.456 4.740 -0.086 0.000 0.250 133 N C -0.961 174.675 175.510 0.211 0.000 1.117 133 N CA 1.482 54.624 53.050 0.154 0.000 0.719 133 N CB -0.212 38.334 38.487 0.099 0.000 1.081 133 N HN 0.477 nan 8.380 nan 0.000 0.557 134 E N 0.104 120.386 120.200 0.137 0.000 2.288 134 E HA 0.402 4.700 4.350 -0.086 0.000 0.268 134 E C 0.128 176.713 176.600 -0.025 0.000 0.885 134 E CA -0.757 55.694 56.400 0.085 0.000 0.767 134 E CB 1.710 31.450 29.700 0.066 0.000 1.220 134 E HN 0.153 nan 8.360 nan 0.000 0.427 135 I N 2.215 122.688 120.570 -0.162 0.000 2.452 135 I HA 0.087 4.205 4.170 -0.086 0.000 0.287 135 I C 0.387 176.401 176.117 -0.172 0.000 1.079 135 I CA -0.347 60.796 61.300 -0.262 0.000 1.387 135 I CB 0.356 38.120 38.000 -0.395 0.000 1.404 135 I HN 0.182 nan 8.210 nan 0.000 0.522 136 V N 3.314 123.146 119.914 -0.137 0.000 3.040 136 V HA 0.542 4.610 4.120 -0.086 0.000 0.312 136 V C -0.546 175.440 176.094 -0.180 0.000 1.115 136 V CA -1.049 61.203 62.300 -0.080 0.000 0.998 136 V CB 1.805 33.716 31.823 0.147 0.000 1.042 136 V HN 0.371 nan 8.190 nan 0.000 0.433 137 F N 3.084 123.047 119.950 0.023 0.000 2.484 137 F HA 0.426 4.901 4.527 -0.087 0.000 0.360 137 F C -0.942 174.746 175.800 -0.187 0.000 1.101 137 F CA -1.431 56.548 58.000 -0.035 0.000 1.251 137 F CB 0.817 39.801 39.000 -0.026 0.000 1.132 137 F HN 0.418 nan 8.300 nan 0.000 0.570 138 P HA -0.176 nan 4.420 nan 0.000 0.221 138 P C 1.190 178.122 177.300 -0.614 0.000 1.150 138 P CA 1.287 64.207 63.100 -0.300 0.000 0.800 138 P CB 0.187 31.825 31.700 -0.104 0.000 0.787 139 E N 0.615 120.600 120.200 -0.358 0.000 2.028 139 E HA -0.157 4.142 4.350 -0.086 0.000 0.190 139 E C 1.044 177.387 176.600 -0.428 0.000 0.984 139 E CA 1.528 57.735 56.400 -0.322 0.000 0.800 139 E CB 0.011 29.626 29.700 -0.141 0.000 0.758 139 E HN 0.204 nan 8.360 nan 0.000 0.448 140 D N -1.927 118.281 120.400 -0.320 0.000 2.474 140 D HA -0.023 4.565 4.640 -0.086 0.000 0.213 140 D C 0.019 176.367 176.300 0.081 0.000 1.120 140 D CA -0.233 53.715 54.000 -0.085 0.000 0.836 140 D CB -0.205 40.591 40.800 -0.006 0.000 1.019 140 D HN 0.247 nan 8.370 nan 0.000 0.507 141 F N 0.594 120.611 119.950 0.111 0.000 2.988 141 F HA -0.264 4.211 4.527 -0.086 0.000 0.287 141 F C 0.491 176.359 175.800 0.114 0.000 0.781 141 F CA 0.347 58.406 58.000 0.097 0.000 1.221 141 F CB -2.327 36.706 39.000 0.055 0.000 1.392 141 F HN 0.148 nan 8.300 nan 0.000 0.425 142 R N 0.690 121.347 120.500 0.261 0.000 2.543 142 R HA 0.497 4.785 4.340 -0.086 0.000 0.277 142 R C -2.836 173.633 176.300 0.281 0.000 1.074 142 R CA -1.540 54.711 56.100 0.251 0.000 1.076 142 R CB 0.186 30.614 30.300 0.214 0.000 0.993 142 R HN -0.072 nan 8.270 nan 0.000 0.459 143 P HA -0.047 nan 4.420 nan 0.000 0.271 143 P C 0.574 177.955 177.300 0.134 0.000 1.216 143 P CA -0.435 62.730 63.100 0.108 0.000 0.771 143 P CB 0.603 32.353 31.700 0.082 0.000 0.864 144 L N 5.247 126.431 121.223 -0.065 0.000 2.051 144 L HA -0.242 4.046 4.340 -0.086 0.000 0.214 144 L C 1.949 178.889 176.870 0.117 0.000 1.076 144 L CA 2.033 56.843 54.840 -0.050 0.000 0.758 144 L CB -1.050 40.886 42.059 -0.205 0.000 0.890 144 L HN 0.357 nan 8.230 nan 0.000 0.433 145 K N -1.132 119.307 120.400 0.065 0.000 2.362 145 K HA -0.160 4.108 4.320 -0.086 0.000 0.200 145 K C 1.585 178.217 176.600 0.052 0.000 1.046 145 K CA 1.486 57.811 56.287 0.064 0.000 0.952 145 K CB -0.457 32.072 32.500 0.047 0.000 0.753 145 K HN 0.522 nan 8.250 nan 0.000 0.466 146 E N 0.723 120.963 120.200 0.068 0.000 2.150 146 E HA -0.078 4.220 4.350 -0.086 0.000 0.193 146 E C 1.957 178.540 176.600 -0.029 0.000 0.985 146 E CA 1.269 57.689 56.400 0.033 0.000 0.814 146 E CB -0.054 29.681 29.700 0.059 0.000 0.752 146 E HN 0.463 nan 8.360 nan 0.000 0.466 147 M N -0.837 118.745 119.600 -0.031 0.000 2.552 147 M HA 0.030 4.458 4.480 -0.086 0.000 0.264 147 M C 0.074 176.005 176.300 -0.614 0.000 1.159 147 M CA 0.740 55.850 55.300 -0.316 0.000 1.176 147 M CB 0.598 33.038 32.600 -0.266 0.000 1.327 147 M HN -0.021 nan 8.290 nan 0.000 0.481 148 Y N 0.009 120.332 120.300 0.038 0.000 2.584 148 Y HA 0.284 4.784 4.550 -0.084 0.000 0.358 148 Y C -1.889 174.006 175.900 -0.008 0.000 1.028 148 Y CA -2.175 55.922 58.100 -0.006 0.000 1.148 148 Y CB -0.127 38.315 38.460 -0.029 0.000 1.126 148 Y HN 0.028 nan 8.280 nan 0.000 0.658 149 P HA -0.150 nan 4.420 nan 0.000 0.217 149 P C 1.049 178.383 177.300 0.057 0.000 1.150 149 P CA 1.540 64.672 63.100 0.054 0.000 0.832 149 P CB 0.699 32.413 31.700 0.023 0.000 0.787 150 E N -0.172 120.062 120.200 0.058 0.000 2.106 150 E HA -0.062 4.237 4.350 -0.086 0.000 0.192 150 E C 2.229 178.856 176.600 0.045 0.000 0.984 150 E CA 0.646 57.073 56.400 0.044 0.000 0.806 150 E CB -1.041 28.679 29.700 0.034 0.000 0.750 150 E HN 0.114 nan 8.360 nan 0.000 0.458 151 V N 1.729 121.679 119.914 0.060 0.000 2.261 151 V HA -0.245 3.824 4.120 -0.086 0.000 0.246 151 V C 2.483 178.593 176.094 0.027 0.000 1.047 151 V CA 1.886 64.203 62.300 0.028 0.000 1.015 151 V CB -0.992 30.827 31.823 -0.006 0.000 0.642 151 V HN 0.245 nan 8.190 nan 0.000 0.446 152 A N -0.393 122.452 122.820 0.042 0.000 1.917 152 A HA -0.287 3.981 4.320 -0.086 0.000 0.219 152 A C 2.277 179.895 177.584 0.057 0.000 1.182 152 A CA 2.199 54.253 52.037 0.029 0.000 0.633 152 A CB -0.523 18.496 19.000 0.032 0.000 0.819 152 A HN 0.551 nan 8.150 nan 0.000 0.448 153 K N -0.498 119.936 120.400 0.056 0.000 2.211 153 K HA -0.078 4.190 4.320 -0.086 0.000 0.203 153 K C 1.787 178.423 176.600 0.061 0.000 1.050 153 K CA 1.282 57.605 56.287 0.060 0.000 0.945 153 K CB -0.076 32.451 32.500 0.045 0.000 0.732 153 K HN 0.424 nan 8.250 nan 0.000 0.451 154 K N 0.339 120.770 120.400 0.052 0.000 2.365 154 K HA 0.081 4.349 4.320 -0.086 0.000 0.197 154 K C 0.461 177.100 176.600 0.065 0.000 1.042 154 K CA 0.326 56.641 56.287 0.046 0.000 0.987 154 K CB 0.237 32.755 32.500 0.030 0.000 0.779 154 K HN 0.094 nan 8.250 nan 0.000 0.484 155 I N 2.438 123.064 120.570 0.092 0.000 2.416 155 I HA 0.023 4.141 4.170 -0.086 0.000 0.288 155 I C 0.195 176.471 176.117 0.265 0.000 1.051 155 I CA -0.550 60.833 61.300 0.139 0.000 1.375 155 I CB 0.937 38.985 38.000 0.080 0.000 1.407 155 I HN -0.191 nan 8.210 nan 0.000 0.516 156 V N 1.435 121.474 119.914 0.208 0.000 3.119 156 V HA 0.613 4.682 4.120 -0.086 0.000 0.311 156 V C -0.172 175.971 176.094 0.082 0.000 1.259 156 V CA -0.803 61.552 62.300 0.093 0.000 1.067 156 V CB 1.610 33.446 31.823 0.021 0.000 1.123 156 V HN 0.781 nan 8.190 nan 0.000 0.463 157 D N 0.048 120.399 120.400 -0.081 0.000 2.716 157 D HA -0.173 4.415 4.640 -0.086 0.000 0.239 157 D C -0.727 175.600 176.300 0.045 0.000 1.125 157 D CA 1.772 55.753 54.000 -0.031 0.000 0.681 157 D CB -1.367 39.456 40.800 0.039 0.000 1.070 157 D HN 1.188 nan 8.370 nan 0.000 0.432 158 Y N -1.643 118.670 120.300 0.021 0.000 2.570 158 Y HA 0.859 5.357 4.550 -0.087 0.000 0.345 158 Y C 0.000 175.913 175.900 0.021 0.000 1.014 158 Y CA -1.176 56.938 58.100 0.023 0.000 1.063 158 Y CB 1.382 39.855 38.460 0.021 0.000 1.272 158 Y HN -0.050 nan 8.280 nan 0.000 0.477 159 E N 0.283 120.620 120.200 0.228 0.000 2.429 159 E HA 0.196 4.494 4.350 -0.086 0.000 0.276 159 E C -1.680 175.022 176.600 0.170 0.000 0.953 159 E CA -1.323 55.163 56.400 0.144 0.000 0.787 159 E CB 1.726 31.464 29.700 0.063 0.000 1.307 159 E HN 0.630 nan 8.360 nan 0.000 0.458 160 D N 0.368 120.843 120.400 0.124 0.000 2.648 160 D HA 0.087 4.675 4.640 -0.086 0.000 0.229 160 D C 1.100 177.452 176.300 0.086 0.000 1.119 160 D CA 2.246 56.304 54.000 0.097 0.000 0.850 160 D CB 0.490 41.325 40.800 0.059 0.000 1.169 160 D HN 0.778 nan 8.370 nan 0.000 0.489 161 G N 2.426 111.281 108.800 0.092 0.000 2.241 161 G HA2 -0.258 3.651 3.960 -0.086 0.000 0.244 161 G HA3 -0.258 3.651 3.960 -0.086 0.000 0.244 161 G C 0.246 175.215 174.900 0.115 0.000 0.998 161 G CA 0.039 45.195 45.100 0.093 0.000 0.621 161 G HN 0.551 nan 8.290 nan 0.000 0.519 162 D N 1.207 121.676 120.400 0.115 0.000 2.368 162 D HA 0.579 5.167 4.640 -0.086 0.000 0.240 162 D C 0.798 177.168 176.300 0.118 0.000 1.169 162 D CA 0.971 55.039 54.000 0.113 0.000 0.906 162 D CB 1.062 41.939 40.800 0.129 0.000 1.187 162 D HN 0.798 nan 8.370 nan 0.000 0.435 163 A N 0.598 123.474 122.820 0.093 0.000 2.306 163 A HA 0.602 4.870 4.320 -0.086 0.000 0.330 163 A C -0.774 176.791 177.584 -0.031 0.000 1.146 163 A CA -0.600 51.459 52.037 0.037 0.000 0.827 163 A CB 1.145 20.073 19.000 -0.120 0.000 1.178 163 A HN 0.281 nan 8.150 nan 0.000 0.490 164 V N 2.968 122.836 119.914 -0.078 0.000 2.409 164 V HA 0.299 4.368 4.120 -0.086 0.000 0.290 164 V C -0.517 175.509 176.094 -0.113 0.000 1.017 164 V CA -0.058 62.184 62.300 -0.097 0.000 0.841 164 V CB 1.066 32.798 31.823 -0.151 0.000 1.003 164 V HN 0.729 nan 8.190 nan 0.000 0.426 165 I N 5.979 126.484 120.570 -0.108 0.000 2.342 165 I HA 0.456 4.575 4.170 -0.086 0.000 0.291 165 I C -0.412 175.664 176.117 -0.069 0.000 1.010 165 I CA -0.036 61.197 61.300 -0.111 0.000 1.308 165 I CB 1.088 39.007 38.000 -0.134 0.000 1.400 165 I HN 0.446 nan 8.210 nan 0.000 0.488 166 I N 5.917 126.472 120.570 -0.025 0.000 2.439 166 I HA 0.291 4.409 4.170 -0.086 0.000 0.283 166 I C 0.029 176.214 176.117 0.114 0.000 1.023 166 I CA -0.393 60.931 61.300 0.040 0.000 1.100 166 I CB 1.876 39.905 38.000 0.047 0.000 1.238 166 I HN 0.557 nan 8.210 nan 0.000 0.445 167 T N 1.469 116.072 114.554 0.081 0.000 2.940 167 T HA 0.769 5.068 4.350 -0.086 0.000 0.288 167 T C -0.984 173.851 174.700 0.225 0.000 1.033 167 T CA -0.671 61.437 62.100 0.014 0.000 1.033 167 T CB 1.783 70.599 68.868 -0.087 0.000 1.079 167 T HN 0.653 nan 8.240 nan 0.000 0.496 168 W N 0.041 121.306 121.300 -0.059 0.000 3.083 168 W HA 0.887 5.500 4.660 -0.079 0.000 0.333 168 W C -1.108 175.369 176.519 -0.069 0.000 1.217 168 W CA -1.128 56.194 57.345 -0.039 0.000 1.170 168 W CB 1.039 30.493 29.460 -0.010 0.000 1.437 168 W HN 0.982 nan 8.180 nan 0.000 0.557 169 A N 0.230 123.125 122.820 0.125 0.000 2.493 169 A HA 0.478 4.746 4.320 -0.086 0.000 0.300 169 A C 0.507 178.157 177.584 0.109 0.000 1.152 169 A CA -0.548 51.476 52.037 -0.022 0.000 0.643 169 A CB 0.944 19.924 19.000 -0.034 0.000 1.316 169 A HN 0.672 nan 8.150 nan 0.000 0.469 170 E N 0.033 120.273 120.200 0.067 0.000 2.208 170 E HA 0.003 4.302 4.350 -0.086 0.000 0.193 170 E C 0.672 177.353 176.600 0.134 0.000 0.988 170 E CA 1.802 58.293 56.400 0.152 0.000 0.828 170 E CB -0.106 29.645 29.700 0.086 0.000 0.763 170 E HN 0.806 nan 8.360 nan 0.000 0.478 171 T N -2.884 111.721 114.554 0.086 0.000 2.906 171 T HA 0.348 4.646 4.350 -0.086 0.000 0.295 171 T C -2.498 172.240 174.700 0.063 0.000 1.061 171 T CA -2.203 59.937 62.100 0.067 0.000 1.000 171 T CB 2.529 71.421 68.868 0.039 0.000 1.103 171 T HN -0.370 nan 8.240 nan 0.000 0.486 172 P HA -0.049 nan 4.420 nan 0.000 0.216 172 P C 1.632 178.950 177.300 0.031 0.000 1.150 172 P CA 1.550 64.677 63.100 0.045 0.000 0.843 172 P CB -0.195 31.527 31.700 0.036 0.000 0.787 173 A N -0.088 122.747 122.820 0.026 0.000 1.898 173 A HA -0.210 4.058 4.320 -0.086 0.000 0.216 173 A C 2.100 179.698 177.584 0.022 0.000 1.181 173 A CA 1.704 53.753 52.037 0.020 0.000 0.620 173 A CB -0.968 18.041 19.000 0.014 0.000 0.819 173 A HN 0.147 nan 8.150 nan 0.000 0.442 174 K N -0.252 120.159 120.400 0.018 0.000 2.097 174 K HA -0.007 4.261 4.320 -0.086 0.000 0.205 174 K C 2.309 178.920 176.600 0.018 0.000 1.050 174 K CA 1.011 57.306 56.287 0.013 0.000 0.938 174 K CB -0.318 32.177 32.500 -0.008 0.000 0.718 174 K HN 0.427 nan 8.250 nan 0.000 0.442 175 A N 1.537 124.370 122.820 0.021 0.000 1.908 175 A HA -0.175 4.093 4.320 -0.086 0.000 0.218 175 A C 2.110 179.695 177.584 0.002 0.000 1.181 175 A CA 1.252 53.300 52.037 0.017 0.000 0.627 175 A CB -0.546 18.487 19.000 0.055 0.000 0.818 175 A HN 0.221 nan 8.150 nan 0.000 0.445 176 L N -0.169 121.056 121.223 0.003 0.000 1.994 176 L HA -0.110 4.179 4.340 -0.086 0.000 0.208 176 L C 2.289 179.158 176.870 -0.003 0.000 1.071 176 L CA 2.655 57.483 54.840 -0.021 0.000 0.745 176 L CB -0.687 41.365 42.059 -0.013 0.000 0.892 176 L HN 0.446 nan 8.230 nan 0.000 0.431 177 K N -0.870 119.561 120.400 0.052 0.000 2.057 177 K HA -0.170 4.098 4.320 -0.086 0.000 0.207 177 K C 2.181 178.877 176.600 0.160 0.000 1.049 177 K CA 1.692 58.059 56.287 0.133 0.000 0.931 177 K CB -0.161 32.448 32.500 0.182 0.000 0.714 177 K HN 0.617 nan 8.250 nan 0.000 0.440 178 S N 0.140 115.923 115.700 0.138 0.000 2.383 178 S HA -0.069 4.349 4.470 -0.086 0.000 0.227 178 S C 2.201 176.791 174.600 -0.018 0.000 1.026 178 S CA 0.807 59.068 58.200 0.101 0.000 0.981 178 S CB -0.320 62.917 63.200 0.062 0.000 0.818 178 S HN 0.367 nan 8.310 nan 0.000 0.472 179 A N 2.118 124.907 122.820 -0.052 0.000 1.902 179 A HA 0.093 4.361 4.320 -0.086 0.000 0.217 179 A C 2.229 179.719 177.584 -0.157 0.000 1.181 179 A CA 1.451 53.422 52.037 -0.111 0.000 0.623 179 A CB -0.866 18.062 19.000 -0.119 0.000 0.818 179 A HN 0.571 nan 8.150 nan 0.000 0.443 180 I N -1.344 119.142 120.570 -0.140 0.000 2.286 180 I HA -0.261 3.857 4.170 -0.086 0.000 0.248 180 I C 2.490 178.526 176.117 -0.134 0.000 1.115 180 I CA 1.713 62.922 61.300 -0.151 0.000 1.392 180 I CB -0.470 37.492 38.000 -0.063 0.000 1.065 180 I HN 0.542 nan 8.210 nan 0.000 0.418 181 H N 0.931 119.813 119.070 -0.312 0.000 2.319 181 H HA -0.156 4.362 4.556 -0.063 0.000 0.299 181 H C 2.104 177.285 175.328 -0.245 0.000 1.092 181 H CA 2.073 57.835 56.048 -0.476 0.000 1.302 181 H CB -0.254 28.856 29.762 -1.087 0.000 1.373 181 H HN 0.060 nan 8.280 nan 0.000 0.497 182 V N 0.752 120.488 119.914 -0.296 0.000 2.343 182 V HA -0.257 3.812 4.120 -0.086 0.000 0.247 182 V C 2.803 178.762 176.094 -0.225 0.000 1.051 182 V CA 1.666 63.795 62.300 -0.284 0.000 1.036 182 V CB -1.418 30.286 31.823 -0.198 0.000 0.654 182 V HN 0.688 nan 8.190 nan 0.000 0.451 183 A N -0.622 122.083 122.820 -0.193 0.000 1.883 183 A HA -0.310 3.958 4.320 -0.086 0.000 0.217 183 A C 2.196 179.789 177.584 0.015 0.000 1.186 183 A CA 2.346 54.298 52.037 -0.142 0.000 0.624 183 A CB -0.880 17.827 19.000 -0.489 0.000 0.822 183 A HN 0.629 nan 8.150 nan 0.000 0.444 184 Y N 0.519 120.724 120.300 -0.159 0.000 2.165 184 Y HA -0.200 4.311 4.550 -0.065 0.000 0.286 184 Y C 2.007 177.848 175.900 -0.099 0.000 1.155 184 Y CA 1.615 59.667 58.100 -0.079 0.000 1.164 184 Y CB -0.375 38.016 38.460 -0.114 0.000 0.978 184 Y HN 0.290 nan 8.280 nan 0.000 0.513 185 I N -0.389 119.994 120.570 -0.310 0.000 2.163 185 I HA -0.365 3.753 4.170 -0.086 0.000 0.243 185 I C 2.321 178.301 176.117 -0.229 0.000 1.085 185 I CA 1.563 62.662 61.300 -0.336 0.000 1.347 185 I CB -0.501 37.315 38.000 -0.307 0.000 1.044 185 I HN 0.220 nan 8.210 nan 0.000 0.408 186 L N -0.024 121.112 121.223 -0.145 0.000 2.201 186 L HA -0.118 4.171 4.340 -0.086 0.000 0.212 186 L C 1.674 178.522 176.870 -0.037 0.000 1.105 186 L CA 1.036 55.834 54.840 -0.071 0.000 0.775 186 L CB -0.187 41.836 42.059 -0.060 0.000 0.913 186 L HN 0.144 nan 8.230 nan 0.000 0.440 187 K N -0.527 119.863 120.400 -0.017 0.000 2.506 187 K HA 0.085 4.353 4.320 -0.086 0.000 0.204 187 K C 1.225 177.780 176.600 -0.075 0.000 1.045 187 K CA -0.037 56.251 56.287 0.002 0.000 1.074 187 K CB 0.684 33.258 32.500 0.124 0.000 0.842 187 K HN 0.080 nan 8.250 nan 0.000 0.514 188 K N 1.885 122.129 120.400 -0.260 0.000 2.059 188 K HA -0.203 4.066 4.320 -0.086 0.000 0.212 188 K C 0.989 177.492 176.600 -0.163 0.000 1.050 188 K CA 1.870 57.895 56.287 -0.436 0.000 0.927 188 K CB 0.197 32.394 32.500 -0.505 0.000 0.714 188 K HN 0.185 nan 8.250 nan 0.000 0.447 189 E N -0.447 119.691 120.200 -0.104 0.000 2.418 189 E HA -0.104 4.194 4.350 -0.086 0.000 0.197 189 E C 1.216 177.802 176.600 -0.023 0.000 1.026 189 E CA 0.510 56.881 56.400 -0.048 0.000 0.862 189 E CB 0.276 29.951 29.700 -0.042 0.000 0.799 189 E HN 0.332 nan 8.360 nan 0.000 0.518 190 E N 0.105 120.291 120.200 -0.024 0.000 2.460 190 E HA 0.057 4.355 4.350 -0.086 0.000 0.200 190 E C 0.475 177.084 176.600 0.014 0.000 1.011 190 E CA -0.048 56.341 56.400 -0.017 0.000 0.912 190 E CB 0.583 30.252 29.700 -0.052 0.000 0.953 190 E HN 0.143 nan 8.360 nan 0.000 0.494 191 I N 2.556 123.165 120.570 0.064 0.000 2.668 191 I HA -0.049 4.069 4.170 -0.086 0.000 0.285 191 I C 1.140 177.308 176.117 0.085 0.000 1.168 191 I CA 0.294 61.669 61.300 0.125 0.000 1.424 191 I CB -0.114 38.040 38.000 0.257 0.000 1.377 191 I HN -0.129 nan 8.210 nan 0.000 0.560 192 T N 8.520 123.111 114.554 0.062 0.000 2.940 192 T HA 0.094 4.392 4.350 -0.086 0.000 0.309 192 T C -1.351 173.376 174.700 0.046 0.000 1.056 192 T CA -0.890 61.233 62.100 0.039 0.000 1.137 192 T CB 0.784 69.664 68.868 0.021 0.000 0.976 192 T HN 0.400 nan 8.240 nan 0.000 0.547 193 P HA -0.054 nan 4.420 nan 0.000 0.219 193 P C 1.201 178.520 177.300 0.032 0.000 1.146 193 P CA 1.033 64.155 63.100 0.037 0.000 0.808 193 P CB 0.102 31.819 31.700 0.028 0.000 0.779 194 E N -0.670 119.544 120.200 0.023 0.000 2.153 194 E HA -0.143 4.155 4.350 -0.086 0.000 0.194 194 E C 1.944 178.551 176.600 0.013 0.000 0.988 194 E CA 0.889 57.298 56.400 0.015 0.000 0.811 194 E CB -0.475 29.229 29.700 0.006 0.000 0.746 194 E HN 0.342 nan 8.360 nan 0.000 0.466 195 I N 0.843 121.424 120.570 0.018 0.000 2.277 195 I HA -0.223 3.895 4.170 -0.086 0.000 0.243 195 I C 2.327 178.461 176.117 0.028 0.000 1.094 195 I CA 0.721 62.029 61.300 0.013 0.000 1.393 195 I CB -0.148 37.862 38.000 0.016 0.000 1.078 195 I HN 0.071 nan 8.210 nan 0.000 0.417 196 L N 0.452 121.703 121.223 0.047 0.000 2.127 196 L HA -0.234 4.054 4.340 -0.086 0.000 0.211 196 L C 2.423 179.322 176.870 0.049 0.000 1.089 196 L CA 1.312 56.185 54.840 0.055 0.000 0.757 196 L CB -0.641 41.462 42.059 0.072 0.000 0.899 196 L HN 0.316 nan 8.230 nan 0.000 0.434 197 E N 0.043 120.268 120.200 0.042 0.000 2.267 197 E HA -0.178 4.121 4.350 -0.086 0.000 0.197 197 E C 2.054 178.688 176.600 0.057 0.000 0.998 197 E CA 0.867 57.292 56.400 0.042 0.000 0.830 197 E CB 0.190 29.910 29.700 0.033 0.000 0.751 197 E HN 0.348 nan 8.360 nan 0.000 0.491 198 V N 0.330 120.282 119.914 0.063 0.000 2.719 198 V HA -0.074 3.994 4.120 -0.086 0.000 0.252 198 V C 1.441 177.666 176.094 0.218 0.000 1.065 198 V CA 0.838 63.197 62.300 0.099 0.000 1.086 198 V CB 0.144 31.991 31.823 0.039 0.000 0.700 198 V HN 0.155 nan 8.190 nan 0.000 0.467 199 V N 0.000 120.005 119.914 0.152 0.000 2.409 199 V HA 0.000 4.068 4.120 -0.086 0.000 0.244 199 V CA 0.000 62.355 62.300 0.092 0.000 1.235 199 V CB 0.000 31.840 31.823 0.029 0.000 1.184 199 V HN 0.000 nan 8.190 nan 0.000 0.556