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 1vyb_1_B DATA FIRST_RESID 6 DATA SEQUENCE SHITILTLNI NGLNSAIKRH RLASWIKSQD PSVCCIQETH LTCRDTHRLK DATA SEQUENCE IKGWRKIYQA NGKQKKAGVA ILVSDKTDFK PTKIKRDKEG HYIMVKGSIQ DATA SEQUENCE QEELTILNIY APNTGAPRFI KQVLSDLQRD LDSHTLIMGD FNTPLSTLDR DATA SEQUENCE STRQKVNKDT QELNSALHQA DLIDIYRTLH PKSTEYTFFS APHHTYSKID DATA SEQUENCE HIVGSKALLS KCKRTEIITN YLSDHSAIKL ELR 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.210 174.600 -0.650 0.000 1.055 6 S CA 0.000 57.999 58.200 -0.336 0.000 1.107 6 S CB 0.000 63.125 63.200 -0.125 0.000 0.593 7 H N 0.167 119.229 119.070 -0.013 0.000 2.974 7 H HA 0.743 5.299 4.556 0.000 0.000 0.366 7 H C -0.742 174.577 175.328 -0.015 0.000 1.155 7 H CA -0.685 55.356 56.048 -0.013 0.000 1.186 7 H CB 1.060 30.817 29.762 -0.008 0.000 1.799 7 H HN 0.724 nan 8.280 nan 0.000 0.541 8 I N -1.022 119.603 120.570 0.091 0.000 2.846 8 I HA 0.843 5.013 4.170 0.000 0.000 0.307 8 I C -0.596 175.554 176.117 0.056 0.000 1.053 8 I CA -0.892 60.437 61.300 0.048 0.000 1.050 8 I CB 2.624 40.616 38.000 -0.013 0.000 1.239 8 I HN 0.638 nan 8.210 nan 0.000 0.439 9 T N 2.099 116.683 114.554 0.050 0.000 2.841 9 T HA 0.785 5.135 4.350 0.000 0.000 0.283 9 T C -0.617 174.116 174.700 0.055 0.000 1.000 9 T CA -0.534 61.597 62.100 0.051 0.000 0.977 9 T CB 1.530 70.424 68.868 0.045 0.000 0.979 9 T HN 0.556 nan 8.240 nan 0.000 0.446 10 I N 2.728 123.332 120.570 0.056 0.000 2.498 10 I HA 0.594 4.764 4.170 0.000 0.000 0.290 10 I C -1.171 174.995 176.117 0.082 0.000 1.032 10 I CA -1.122 60.218 61.300 0.067 0.000 1.073 10 I CB 2.035 40.068 38.000 0.054 0.000 1.251 10 I HN 0.475 nan 8.210 nan 0.000 0.426 11 L N 4.962 126.243 121.223 0.096 0.000 2.370 11 L HA 0.736 5.076 4.340 0.000 0.000 0.266 11 L C -0.503 176.439 176.870 0.121 0.000 1.002 11 L CA 0.020 54.925 54.840 0.110 0.000 0.818 11 L CB 2.268 44.390 42.059 0.105 0.000 1.325 11 L HN 0.640 nan 8.230 nan 0.000 0.418 12 T N 4.366 118.990 114.554 0.116 0.000 2.876 12 T HA 0.757 5.107 4.350 0.000 0.000 0.289 12 T C -1.847 172.893 174.700 0.067 0.000 1.014 12 T CA -0.408 61.747 62.100 0.091 0.000 0.986 12 T CB 0.965 69.882 68.868 0.082 0.000 1.021 12 T HN 0.657 nan 8.240 nan 0.000 0.458 13 L N 4.731 125.964 121.223 0.017 0.000 2.543 13 L HA 0.562 4.902 4.340 0.000 0.000 0.265 13 L C -1.158 175.634 176.870 -0.130 0.000 0.945 13 L CA -0.598 54.204 54.840 -0.063 0.000 0.869 13 L CB 2.085 44.064 42.059 -0.133 0.000 1.294 13 L HN 0.666 nan 8.230 nan 0.000 0.405 14 N N 4.307 122.887 118.700 -0.199 0.000 2.401 14 N HA 0.070 4.811 4.740 0.000 0.000 0.255 14 N C 0.635 175.995 175.510 -0.251 0.000 1.110 14 N CA 0.004 52.864 53.050 -0.317 0.000 0.949 14 N CB 0.867 38.959 38.487 -0.659 0.000 1.110 14 N HN 0.810 nan 8.380 nan 0.000 0.490 15 I N 3.869 124.282 120.570 -0.262 0.000 3.251 15 I HA 0.070 4.240 4.170 0.000 0.000 0.277 15 I C 0.409 176.382 176.117 -0.240 0.000 1.268 15 I CA 0.292 61.443 61.300 -0.249 0.000 1.449 15 I CB -0.824 37.031 38.000 -0.243 0.000 1.083 15 I HN 0.706 nan 8.210 nan 0.000 0.464 16 N N 1.919 120.443 118.700 -0.293 0.000 2.714 16 N HA -0.146 4.594 4.740 0.000 0.000 0.253 16 N C 0.044 175.316 175.510 -0.396 0.000 1.024 16 N CA 1.107 53.978 53.050 -0.299 0.000 0.726 16 N CB -1.307 37.133 38.487 -0.079 0.000 0.908 16 N HN 0.869 nan 8.380 nan 0.000 0.542 17 G N -0.537 107.869 108.800 -0.656 0.000 3.055 17 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 17 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 17 G C 0.005 174.761 174.900 -0.240 0.000 1.087 17 G CA -0.198 44.600 45.100 -0.502 0.000 0.779 17 G HN 0.494 nan 8.290 nan 0.000 0.599 18 L N 1.636 122.757 121.223 -0.169 0.000 3.267 18 L HA 0.236 4.576 4.340 0.000 0.000 0.289 18 L C 1.632 178.450 176.870 -0.085 0.000 1.260 18 L CA -0.552 54.215 54.840 -0.121 0.000 1.034 18 L CB 0.221 42.209 42.059 -0.118 0.000 1.413 18 L HN 0.576 nan 8.230 nan 0.000 0.594 19 N N -0.004 118.663 118.700 -0.055 0.000 2.512 19 N HA -0.058 4.682 4.740 0.000 0.000 0.183 19 N C 0.901 176.373 175.510 -0.063 0.000 1.073 19 N CA 0.336 53.359 53.050 -0.046 0.000 0.911 19 N CB 0.411 38.889 38.487 -0.014 0.000 0.964 19 N HN 0.130 nan 8.380 nan 0.000 0.447 20 S N 0.151 115.804 115.700 -0.078 0.000 2.489 20 S HA 0.424 4.894 4.470 0.000 0.000 0.277 20 S C 1.241 175.744 174.600 -0.161 0.000 1.230 20 S CA -0.535 57.605 58.200 -0.100 0.000 1.053 20 S CB 1.380 64.526 63.200 -0.091 0.000 0.955 20 S HN 0.271 nan 8.310 nan 0.000 0.488 21 A N 6.456 129.160 122.820 -0.193 0.000 1.908 21 A HA -0.053 4.267 4.320 0.000 0.000 0.218 21 A C 1.983 179.129 177.584 -0.730 0.000 1.181 21 A CA 1.297 53.115 52.037 -0.365 0.000 0.627 21 A CB -0.606 18.244 19.000 -0.250 0.000 0.818 21 A HN 0.847 nan 8.150 nan 0.000 0.445 22 I N -0.270 120.041 120.570 -0.432 0.000 2.252 22 I HA -0.186 3.984 4.170 0.000 0.000 0.245 22 I C 2.335 178.328 176.117 -0.207 0.000 1.102 22 I CA 1.943 63.055 61.300 -0.313 0.000 1.385 22 I CB -1.195 36.736 38.000 -0.115 0.000 1.064 22 I HN 0.399 nan 8.210 nan 0.000 0.414 23 K N 0.963 121.263 120.400 -0.168 0.000 2.097 23 K HA -0.129 4.191 4.320 0.000 0.000 0.206 23 K C 2.288 178.829 176.600 -0.098 0.000 1.049 23 K CA 1.091 57.312 56.287 -0.110 0.000 0.933 23 K CB 0.027 32.464 32.500 -0.106 0.000 0.717 23 K HN 0.149 nan 8.250 nan 0.000 0.442 24 R N -0.753 119.663 120.500 -0.140 0.000 2.081 24 R HA -0.133 4.207 4.340 0.000 0.000 0.235 24 R C 2.193 178.538 176.300 0.074 0.000 1.131 24 R CA 1.983 58.050 56.100 -0.055 0.000 0.960 24 R CB -0.490 29.776 30.300 -0.056 0.000 0.856 24 R HN 0.545 nan 8.270 nan 0.000 0.436 25 H N -0.358 118.710 119.070 -0.004 0.000 2.353 25 H HA -0.038 4.518 4.556 0.000 0.000 0.300 25 H C 2.301 177.642 175.328 0.023 0.000 1.090 25 H CA 0.901 56.956 56.048 0.012 0.000 1.327 25 H CB 0.066 29.837 29.762 0.014 0.000 1.383 25 H HN 0.127 nan 8.280 nan 0.000 0.508 26 R N 0.363 120.937 120.500 0.123 0.000 2.081 26 R HA -0.116 4.224 4.340 0.000 0.000 0.235 26 R C 2.306 178.661 176.300 0.091 0.000 1.131 26 R CA 1.026 57.181 56.100 0.092 0.000 0.960 26 R CB -0.315 30.013 30.300 0.046 0.000 0.856 26 R HN 0.161 nan 8.270 nan 0.000 0.436 27 L N 0.956 122.202 121.223 0.039 0.000 2.042 27 L HA -0.144 4.196 4.340 0.000 0.000 0.210 27 L C 2.229 179.148 176.870 0.081 0.000 1.076 27 L CA 2.028 56.888 54.840 0.033 0.000 0.749 27 L CB -0.692 41.345 42.059 -0.036 0.000 0.893 27 L HN 0.164 nan 8.230 nan 0.000 0.432 28 A N -1.464 121.395 122.820 0.064 0.000 1.902 28 A HA -0.194 4.126 4.320 0.000 0.000 0.217 28 A C 2.366 179.977 177.584 0.044 0.000 1.181 28 A CA 2.043 54.105 52.037 0.042 0.000 0.623 28 A CB -0.983 18.064 19.000 0.077 0.000 0.818 28 A HN 0.549 nan 8.150 nan 0.000 0.443 29 S N -1.872 113.881 115.700 0.088 0.000 2.382 29 S HA -0.187 4.283 4.470 0.000 0.000 0.228 29 S C 1.522 176.173 174.600 0.085 0.000 1.027 29 S CA 1.307 59.557 58.200 0.083 0.000 0.991 29 S CB -0.465 62.795 63.200 0.099 0.000 0.823 29 S HN 0.801 nan 8.310 nan 0.000 0.469 30 W N 2.258 123.515 121.300 -0.071 0.000 2.379 30 W HA 0.020 4.680 4.660 0.000 0.000 0.307 30 W C 1.721 178.152 176.519 -0.148 0.000 1.200 30 W CA 0.881 58.170 57.345 -0.093 0.000 1.297 30 W CB -0.381 29.025 29.460 -0.091 0.000 1.140 30 W HN 0.150 nan 8.180 nan 0.000 0.507 31 I N 0.841 121.402 120.570 -0.015 0.000 2.163 31 I HA -0.376 3.794 4.170 0.000 0.000 0.243 31 I C 2.504 178.316 176.117 -0.509 0.000 1.085 31 I CA 1.987 63.042 61.300 -0.409 0.000 1.347 31 I CB -0.787 36.834 38.000 -0.631 0.000 1.044 31 I HN -0.016 nan 8.210 nan 0.000 0.408 32 K N 0.869 121.101 120.400 -0.279 0.000 2.032 32 K HA -0.193 4.127 4.320 0.000 0.000 0.209 32 K C 2.257 178.852 176.600 -0.009 0.000 1.048 32 K CA 2.014 58.314 56.287 0.021 0.000 0.927 32 K CB -0.031 32.532 32.500 0.106 0.000 0.712 32 K HN 0.139 nan 8.250 nan 0.000 0.441 33 S N 0.626 116.249 115.700 -0.128 0.000 2.368 33 S HA -0.107 4.363 4.470 0.000 0.000 0.225 33 S C 1.819 176.270 174.600 -0.248 0.000 1.030 33 S CA 0.982 59.081 58.200 -0.169 0.000 0.999 33 S CB -0.145 62.930 63.200 -0.208 0.000 0.844 33 S HN 0.357 nan 8.310 nan 0.000 0.459 34 Q N 0.718 120.256 119.800 -0.437 0.000 2.230 34 Q HA -0.024 4.316 4.340 0.000 0.000 0.202 34 Q C 0.127 176.020 176.000 -0.178 0.000 0.963 34 Q CA 0.548 56.090 55.803 -0.434 0.000 0.866 34 Q CB -0.552 27.721 28.738 -0.776 0.000 0.931 34 Q HN 0.437 nan 8.270 nan 0.000 0.452 35 D N 0.444 120.815 120.400 -0.048 0.000 2.697 35 D HA -0.118 4.522 4.640 0.000 0.000 0.235 35 D C -2.321 174.124 176.300 0.242 0.000 1.167 35 D CA 0.187 54.323 54.000 0.225 0.000 0.656 35 D CB -0.161 40.726 40.800 0.145 0.000 1.025 35 D HN 0.214 nan 8.370 nan 0.000 0.419 36 P HA 0.145 nan 4.420 nan 0.000 0.275 36 P C 0.686 178.194 177.300 0.348 0.000 1.228 36 P CA -0.402 62.817 63.100 0.198 0.000 0.786 36 P CB 1.394 33.157 31.700 0.106 0.000 0.927 37 S N 0.618 116.435 115.700 0.196 0.000 2.368 37 S HA 0.012 4.482 4.470 0.000 0.000 0.224 37 S C 0.980 175.707 174.600 0.212 0.000 1.029 37 S CA 0.735 59.026 58.200 0.152 0.000 0.988 37 S CB -0.106 63.124 63.200 0.051 0.000 0.838 37 S HN 0.396 nan 8.310 nan 0.000 0.462 38 V N 0.312 120.336 119.914 0.184 0.000 2.709 38 V HA 0.468 4.588 4.120 0.000 0.000 0.308 38 V C -0.829 175.377 176.094 0.186 0.000 1.062 38 V CA -1.051 61.369 62.300 0.199 0.000 0.901 38 V CB 1.620 33.490 31.823 0.079 0.000 1.003 38 V HN 0.387 nan 8.190 nan 0.000 0.425 39 C N 5.460 124.880 119.300 0.199 0.000 2.364 39 C HA 0.717 5.177 4.460 0.000 0.000 0.324 39 C C 0.040 175.113 174.990 0.138 0.000 1.234 39 C CA -0.420 58.675 59.018 0.129 0.000 1.417 39 C CB -0.354 27.405 27.740 0.031 0.000 2.101 39 C HN 0.987 nan 8.230 nan 0.000 0.466 40 C N 7.353 126.729 119.300 0.126 0.000 2.273 40 C HA 0.624 5.084 4.460 0.000 0.000 0.328 40 C C -0.156 174.881 174.990 0.077 0.000 1.275 40 C CA -0.675 58.417 59.018 0.122 0.000 1.704 40 C CB -0.396 27.427 27.740 0.139 0.000 2.326 40 C HN 0.720 nan 8.230 nan 0.000 0.517 41 I N 3.449 124.051 120.570 0.052 0.000 2.474 41 I HA 0.451 4.621 4.170 0.000 0.000 0.294 41 I C -0.172 175.926 176.117 -0.032 0.000 1.005 41 I CA -0.317 60.975 61.300 -0.013 0.000 1.113 41 I CB 1.729 39.707 38.000 -0.036 0.000 1.289 41 I HN 0.664 nan 8.210 nan 0.000 0.436 42 Q N 3.116 122.856 119.800 -0.101 0.000 2.351 42 Q HA 0.473 4.813 4.340 0.000 0.000 0.273 42 Q C -0.660 175.136 176.000 -0.339 0.000 1.077 42 Q CA -0.724 54.982 55.803 -0.162 0.000 0.843 42 Q CB 1.359 30.033 28.738 -0.106 0.000 1.367 42 Q HN 0.424 nan 8.270 nan 0.000 0.449 43 E N 0.160 120.077 120.200 -0.472 0.000 2.252 43 E HA -0.249 4.101 4.350 0.000 0.000 0.218 43 E C 0.160 176.449 176.600 -0.519 0.000 1.253 43 E CA 0.678 56.741 56.400 -0.562 0.000 0.705 43 E CB -1.265 28.001 29.700 -0.723 0.000 1.172 43 E HN 0.913 nan 8.360 nan 0.000 0.369 44 T N -3.592 110.788 114.554 -0.290 0.000 2.881 44 T HA -0.225 4.125 4.350 0.000 0.000 0.270 44 T C 0.878 175.485 174.700 -0.155 0.000 1.068 44 T CA 1.678 63.647 62.100 -0.217 0.000 1.131 44 T CB -0.389 68.414 68.868 -0.108 0.000 0.871 44 T HN 0.690 nan 8.240 nan 0.000 0.479 45 H N 0.277 119.263 119.070 -0.140 0.000 3.047 45 H HA -0.104 4.452 4.556 0.000 0.000 0.263 45 H C -0.584 174.697 175.328 -0.079 0.000 1.168 45 H CA -0.014 55.967 56.048 -0.111 0.000 1.152 45 H CB -2.089 27.612 29.762 -0.102 0.000 1.278 45 H HN 0.425 nan 8.280 nan 0.000 0.339 46 L N 2.107 123.350 121.223 0.033 0.000 2.326 46 L HA 0.198 4.538 4.340 0.000 0.000 0.278 46 L C 1.405 178.279 176.870 0.007 0.000 1.092 46 L CA -0.088 54.755 54.840 0.004 0.000 0.810 46 L CB 1.109 43.155 42.059 -0.020 0.000 1.153 46 L HN 0.175 nan 8.230 nan 0.000 0.439 47 T N -2.051 112.508 114.554 0.008 0.000 2.813 47 T HA 0.036 4.386 4.350 0.000 0.000 0.297 47 T C 1.435 176.150 174.700 0.025 0.000 1.036 47 T CA -0.509 61.599 62.100 0.013 0.000 1.044 47 T CB 0.992 69.869 68.868 0.016 0.000 0.993 47 T HN 0.842 nan 8.240 nan 0.000 0.535 48 C N 0.476 119.791 119.300 0.025 0.000 2.422 48 C HA 0.089 4.549 4.460 0.000 0.000 0.286 48 C C 2.276 177.296 174.990 0.051 0.000 1.412 48 C CA -0.222 58.816 59.018 0.033 0.000 1.786 48 C CB -1.363 26.390 27.740 0.023 0.000 1.835 48 C HN 0.782 nan 8.230 nan 0.000 0.533 49 R N 1.051 121.585 120.500 0.057 0.000 2.310 49 R HA 0.094 4.434 4.340 0.000 0.000 0.202 49 R C -0.011 176.393 176.300 0.174 0.000 0.933 49 R CA 0.597 56.746 56.100 0.083 0.000 1.054 49 R CB -0.357 29.979 30.300 0.060 0.000 0.985 49 R HN 0.575 nan 8.270 nan 0.000 0.489 50 D N -0.789 119.692 120.400 0.135 0.000 2.571 50 D HA 0.023 4.663 4.640 0.000 0.000 0.239 50 D C 1.191 177.479 176.300 -0.021 0.000 1.267 50 D CA 0.180 54.221 54.000 0.070 0.000 0.823 50 D CB 0.753 41.547 40.800 -0.010 0.000 1.056 50 D HN 0.112 nan 8.370 nan 0.000 0.494 51 T N -1.779 112.849 114.554 0.122 0.000 2.857 51 T HA -0.190 4.160 4.350 0.000 0.000 0.266 51 T C 1.933 176.656 174.700 0.038 0.000 1.048 51 T CA 0.893 63.028 62.100 0.059 0.000 1.139 51 T CB -0.488 68.425 68.868 0.076 0.000 0.874 51 T HN 0.313 nan 8.240 nan 0.000 0.455 52 H N 1.936 121.009 119.070 0.005 0.000 2.518 52 H HA 0.038 4.594 4.556 0.000 0.000 0.294 52 H C 1.972 177.307 175.328 0.012 0.000 1.083 52 H CA 1.065 57.117 56.048 0.006 0.000 1.264 52 H CB -0.559 29.207 29.762 0.006 0.000 1.370 52 H HN 0.412 nan 8.280 nan 0.000 0.560 53 R N -0.036 120.199 120.500 -0.441 0.000 2.148 53 R HA 0.052 4.392 4.340 0.000 0.000 0.223 53 R C 0.531 176.763 176.300 -0.114 0.000 1.088 53 R CA 0.122 56.035 56.100 -0.310 0.000 0.985 53 R CB 0.006 30.112 30.300 -0.322 0.000 0.880 53 R HN 0.109 nan 8.270 nan 0.000 0.451 54 L N 2.406 123.583 121.223 -0.075 0.000 2.433 54 L HA 0.111 4.451 4.340 0.000 0.000 0.284 54 L C -0.804 176.073 176.870 0.011 0.000 1.120 54 L CA 0.733 55.558 54.840 -0.025 0.000 0.879 54 L CB 0.123 42.170 42.059 -0.020 0.000 1.232 54 L HN -0.137 nan 8.230 nan 0.000 0.454 55 K N 6.059 126.478 120.400 0.031 0.000 2.579 55 K HA 0.453 4.773 4.320 0.000 0.000 0.250 55 K C -1.373 175.276 176.600 0.082 0.000 0.952 55 K CA -0.617 55.705 56.287 0.057 0.000 0.857 55 K CB 1.840 34.372 32.500 0.053 0.000 1.123 55 K HN 0.369 nan 8.250 nan 0.000 0.433 56 I N 2.850 123.490 120.570 0.115 0.000 2.382 56 I HA 0.184 4.354 4.170 0.000 0.000 0.286 56 I C 0.108 176.365 176.117 0.235 0.000 1.002 56 I CA -0.586 60.805 61.300 0.151 0.000 1.135 56 I CB 1.490 39.564 38.000 0.123 0.000 1.288 56 I HN 0.296 nan 8.210 nan 0.000 0.448 57 K N 4.912 125.428 120.400 0.194 0.000 2.472 57 K HA 0.302 4.622 4.320 0.000 0.000 0.280 57 K C 1.193 177.984 176.600 0.319 0.000 1.028 57 K CA 1.274 57.673 56.287 0.187 0.000 1.045 57 K CB 0.080 32.654 32.500 0.122 0.000 0.902 57 K HN 0.907 nan 8.250 nan 0.000 0.478 58 G N 4.071 112.971 108.800 0.167 0.000 2.195 58 G HA2 -0.199 3.761 3.960 0.000 0.000 0.246 58 G HA3 -0.199 3.761 3.960 0.000 0.000 0.246 58 G C -0.318 174.365 174.900 -0.361 0.000 0.984 58 G CA -0.014 45.039 45.100 -0.079 0.000 0.633 58 G HN 0.675 nan 8.290 nan 0.000 0.525 59 W N 1.074 122.389 121.300 0.025 0.000 1.890 59 W HA 0.450 5.110 4.660 0.000 0.000 0.293 59 W C 1.101 177.629 176.519 0.015 0.000 0.895 59 W CA -0.746 56.618 57.345 0.032 0.000 1.968 59 W CB 0.278 29.765 29.460 0.045 0.000 2.198 59 W HN 0.247 nan 8.180 nan 0.000 0.401 60 R N 1.471 122.018 120.500 0.078 0.000 2.075 60 R HA -0.054 4.286 4.340 0.000 0.000 0.232 60 R C 0.668 176.972 176.300 0.006 0.000 1.126 60 R CA 1.109 57.234 56.100 0.041 0.000 0.963 60 R CB 0.251 30.552 30.300 0.002 0.000 0.858 60 R HN -0.040 nan 8.270 nan 0.000 0.435 61 K N 1.496 121.892 120.400 -0.006 0.000 2.284 61 K HA 0.242 4.562 4.320 0.000 0.000 0.287 61 K C -0.663 175.829 176.600 -0.180 0.000 1.081 61 K CA 0.122 56.333 56.287 -0.127 0.000 0.910 61 K CB 1.188 33.660 32.500 -0.047 0.000 1.088 61 K HN 0.164 nan 8.250 nan 0.000 0.478 62 I N 3.125 123.478 120.570 -0.361 0.000 2.582 62 I HA 0.301 4.471 4.170 0.000 0.000 0.292 62 I C -1.122 174.714 176.117 -0.468 0.000 1.066 62 I CA -1.159 60.004 61.300 -0.228 0.000 1.053 62 I CB 1.513 39.483 38.000 -0.049 0.000 1.241 62 I HN 0.425 nan 8.210 nan 0.000 0.421 63 Y N 3.969 124.321 120.300 0.086 0.000 2.331 63 Y HA 0.530 5.080 4.550 0.000 0.000 0.334 63 Y C -0.277 175.661 175.900 0.063 0.000 0.960 63 Y CA -0.668 57.471 58.100 0.064 0.000 1.130 63 Y CB 1.670 40.167 38.460 0.061 0.000 1.164 63 Y HN 0.421 nan 8.280 nan 0.000 0.458 64 Q N 1.882 121.776 119.800 0.157 0.000 2.387 64 Q HA 0.897 5.237 4.340 0.000 0.000 0.273 64 Q C -1.240 174.807 176.000 0.078 0.000 1.089 64 Q CA -1.404 54.460 55.803 0.100 0.000 0.824 64 Q CB 2.902 31.675 28.738 0.058 0.000 1.367 64 Q HN 0.749 nan 8.270 nan 0.000 0.443 65 A N 2.378 125.228 122.820 0.050 0.000 2.335 65 A HA 0.718 5.038 4.320 0.000 0.000 0.304 65 A C -1.294 176.289 177.584 -0.002 0.000 1.118 65 A CA -0.622 51.421 52.037 0.010 0.000 0.757 65 A CB 0.512 19.494 19.000 -0.030 0.000 1.188 65 A HN 0.798 nan 8.150 nan 0.000 0.460 66 N N 0.697 119.396 118.700 -0.003 0.000 2.235 66 N HA 0.633 5.373 4.740 0.000 0.000 0.293 66 N C 0.297 175.805 175.510 -0.002 0.000 1.083 66 N CA -0.215 52.832 53.050 -0.004 0.000 0.801 66 N CB 1.917 40.408 38.487 0.007 0.000 1.559 66 N HN 0.730 nan 8.380 nan 0.000 0.472 67 G N -0.031 108.768 108.800 -0.003 0.000 2.508 67 G HA2 0.181 4.141 3.960 0.000 0.000 0.278 67 G HA3 0.181 4.141 3.960 0.000 0.000 0.278 67 G C 0.187 175.092 174.900 0.007 0.000 1.389 67 G CA -0.363 44.743 45.100 0.008 0.000 1.050 67 G HN 0.504 nan 8.290 nan 0.000 0.522 68 K N -0.702 119.704 120.400 0.010 0.000 2.393 68 K HA 0.123 4.443 4.320 0.000 0.000 0.193 68 K C 0.894 177.495 176.600 0.001 0.000 1.026 68 K CA 0.389 56.681 56.287 0.008 0.000 1.064 68 K CB 0.341 32.846 32.500 0.010 0.000 0.833 68 K HN 0.393 nan 8.250 nan 0.000 0.521 69 Q N 0.252 120.048 119.800 -0.006 0.000 2.378 69 Q HA 0.283 4.623 4.340 0.000 0.000 0.276 69 Q C -0.739 175.239 176.000 -0.037 0.000 1.083 69 Q CA -0.709 55.081 55.803 -0.021 0.000 0.856 69 Q CB 1.625 30.348 28.738 -0.024 0.000 1.383 69 Q HN -0.127 nan 8.270 nan 0.000 0.458 70 K N 2.163 122.528 120.400 -0.058 0.000 2.502 70 K HA 0.101 4.421 4.320 0.000 0.000 0.244 70 K C -0.628 175.841 176.600 -0.220 0.000 1.249 70 K CA 0.091 56.332 56.287 -0.077 0.000 1.193 70 K CB -0.245 32.222 32.500 -0.055 0.000 1.674 70 K HN 0.362 nan 8.250 nan 0.000 0.302 71 K N -1.460 118.828 120.400 -0.188 0.000 2.607 71 K HA 0.647 4.967 4.320 0.000 0.000 0.287 71 K C -0.486 176.068 176.600 -0.077 0.000 0.996 71 K CA -0.586 55.529 56.287 -0.287 0.000 0.876 71 K CB 1.068 33.448 32.500 -0.199 0.000 1.496 71 K HN 0.073 nan 8.250 nan 0.000 0.415 72 A N 0.414 123.210 122.820 -0.040 0.000 5.695 72 A HA 0.142 4.462 4.320 0.000 0.000 0.297 72 A C 0.752 178.284 177.584 -0.085 0.000 1.947 72 A CA 1.724 53.683 52.037 -0.130 0.000 0.717 72 A CB -2.489 16.281 19.000 -0.383 0.000 1.252 72 A HN 2.670 nan 8.150 nan 0.000 0.378 73 G N -3.270 105.471 108.800 -0.097 0.000 3.409 73 G HA2 0.559 4.519 3.960 0.000 0.000 0.686 73 G HA3 0.559 4.519 3.960 0.000 0.000 0.686 73 G C 0.028 174.894 174.900 -0.058 0.000 1.017 73 G CA 0.442 45.508 45.100 -0.056 0.000 0.854 73 G HN 2.696 nan 8.290 nan 0.000 0.508 74 V N -0.033 119.879 119.914 -0.004 0.000 3.001 74 V HA 1.083 5.203 4.120 0.000 0.000 0.314 74 V C 0.324 176.449 176.094 0.052 0.000 1.099 74 V CA -0.434 61.885 62.300 0.031 0.000 0.989 74 V CB 1.883 33.766 31.823 0.100 0.000 1.040 74 V HN 2.722 nan 8.190 nan 0.000 0.434 75 A N 3.104 125.967 122.820 0.070 0.000 2.547 75 A HA 0.890 5.210 4.320 0.000 0.000 0.297 75 A C -1.230 176.440 177.584 0.144 0.000 1.056 75 A CA -0.555 51.542 52.037 0.100 0.000 0.688 75 A CB 1.618 20.654 19.000 0.060 0.000 1.282 75 A HN 0.970 nan 8.150 nan 0.000 0.400 76 I N 2.396 123.096 120.570 0.217 0.000 2.410 76 I HA 0.348 4.518 4.170 0.000 0.000 0.286 76 I C -1.276 175.033 176.117 0.321 0.000 1.009 76 I CA -0.525 60.941 61.300 0.276 0.000 1.111 76 I CB 1.577 39.773 38.000 0.326 0.000 1.262 76 I HN 0.483 nan 8.210 nan 0.000 0.443 77 L N 7.370 128.758 121.223 0.275 0.000 2.317 77 L HA 0.599 4.939 4.340 0.000 0.000 0.281 77 L C -0.324 176.813 176.870 0.444 0.000 1.024 77 L CA -0.658 54.369 54.840 0.313 0.000 0.810 77 L CB 1.776 43.975 42.059 0.235 0.000 1.240 77 L HN 0.207 nan 8.230 nan 0.000 0.427 78 V N 0.974 121.157 119.914 0.449 0.000 2.540 78 V HA 0.418 4.538 4.120 0.000 0.000 0.302 78 V C 0.208 176.391 176.094 0.149 0.000 1.035 78 V CA -0.776 61.751 62.300 0.378 0.000 0.873 78 V CB 1.811 33.867 31.823 0.389 0.000 0.992 78 V HN 0.818 nan 8.190 nan 0.000 0.428 79 S N 2.330 117.972 115.700 -0.098 0.000 2.558 79 S HA -0.009 4.461 4.470 0.000 0.000 0.288 79 S C 1.039 175.386 174.600 -0.421 0.000 1.318 79 S CA -0.261 57.480 58.200 -0.765 0.000 1.056 79 S CB 0.398 63.306 63.200 -0.486 0.000 0.853 79 S HN 0.769 nan 8.310 nan 0.000 0.505 80 D N 3.628 123.722 120.400 -0.510 0.000 2.265 80 D HA -0.074 4.566 4.640 0.000 0.000 0.208 80 D C 1.334 177.518 176.300 -0.193 0.000 0.977 80 D CA 1.288 55.128 54.000 -0.265 0.000 0.871 80 D CB 0.010 40.666 40.800 -0.240 0.000 0.925 80 D HN 0.635 nan 8.370 nan 0.000 0.485 81 K N -0.387 119.875 120.400 -0.231 0.000 2.487 81 K HA 0.068 4.388 4.320 0.000 0.000 0.192 81 K C 0.165 176.717 176.600 -0.079 0.000 1.027 81 K CA 0.408 56.613 56.287 -0.136 0.000 1.054 81 K CB 0.487 32.905 32.500 -0.137 0.000 0.824 81 K HN -0.021 nan 8.250 nan 0.000 0.510 82 T N 0.813 115.324 114.554 -0.071 0.000 2.797 82 T HA 0.110 4.460 4.350 0.000 0.000 0.279 82 T C -1.031 173.693 174.700 0.040 0.000 0.991 82 T CA -0.706 61.389 62.100 -0.008 0.000 0.979 82 T CB 1.649 70.522 68.868 0.009 0.000 0.943 82 T HN -0.080 nan 8.240 nan 0.000 0.444 83 D N 2.541 122.978 120.400 0.061 0.000 2.485 83 D HA 0.209 4.849 4.640 0.000 0.000 0.221 83 D C -1.066 175.349 176.300 0.192 0.000 1.112 83 D CA -0.748 53.313 54.000 0.102 0.000 0.911 83 D CB 0.024 40.862 40.800 0.062 0.000 1.019 83 D HN 0.220 nan 8.370 nan 0.000 0.516 84 F N 4.170 124.148 119.950 0.046 0.000 2.384 84 F HA 0.323 4.850 4.527 0.000 0.000 0.359 84 F C 0.049 175.877 175.800 0.047 0.000 1.143 84 F CA -1.243 56.786 58.000 0.049 0.000 1.216 84 F CB -0.068 38.980 39.000 0.081 0.000 1.512 84 F HN 0.049 nan 8.300 nan 0.000 0.573 85 K N 7.301 127.802 120.400 0.169 0.000 2.363 85 K HA 0.166 4.486 4.320 0.000 0.000 0.289 85 K C -2.336 174.179 176.600 -0.142 0.000 1.063 85 K CA -1.411 54.882 56.287 0.011 0.000 0.967 85 K CB 0.157 32.679 32.500 0.036 0.000 0.987 85 K HN 0.341 nan 8.250 nan 0.000 0.473 86 P HA 0.037 nan 4.420 nan 0.000 0.278 86 P C 0.165 177.356 177.300 -0.182 0.000 1.238 86 P CA -0.289 62.596 63.100 -0.359 0.000 0.794 86 P CB 1.469 32.945 31.700 -0.373 0.000 0.955 87 T N -1.032 113.422 114.554 -0.166 0.000 2.978 87 T HA 0.234 4.584 4.350 0.000 0.000 0.248 87 T C 0.388 175.041 174.700 -0.079 0.000 1.018 87 T CA 0.199 62.248 62.100 -0.085 0.000 1.026 87 T CB 0.344 69.186 68.868 -0.042 0.000 1.032 87 T HN 0.433 nan 8.240 nan 0.000 0.485 88 K N 0.354 120.686 120.400 -0.113 0.000 2.561 88 K HA 0.613 4.933 4.320 0.000 0.000 0.254 88 K C -2.258 174.273 176.600 -0.115 0.000 0.942 88 K CA -0.783 55.457 56.287 -0.078 0.000 0.818 88 K CB 1.909 34.388 32.500 -0.035 0.000 1.306 88 K HN 0.214 nan 8.250 nan 0.000 0.435 89 I N 3.420 123.940 120.570 -0.082 0.000 2.447 89 I HA 0.343 4.513 4.170 0.000 0.000 0.287 89 I C -0.858 175.259 176.117 0.001 0.000 1.023 89 I CA -0.681 60.571 61.300 -0.079 0.000 1.083 89 I CB 2.040 39.986 38.000 -0.091 0.000 1.245 89 I HN 0.389 nan 8.210 nan 0.000 0.434 90 K N 6.793 127.217 120.400 0.040 0.000 2.483 90 K HA 0.555 4.875 4.320 0.000 0.000 0.256 90 K C -0.917 175.746 176.600 0.105 0.000 0.961 90 K CA -0.684 55.654 56.287 0.084 0.000 0.873 90 K CB 1.099 33.672 32.500 0.121 0.000 1.107 90 K HN 0.537 nan 8.250 nan 0.000 0.432 91 R N 2.385 122.910 120.500 0.042 0.000 2.346 91 R HA 0.124 4.464 4.340 0.000 0.000 0.311 91 R C -0.795 175.401 176.300 -0.174 0.000 0.983 91 R CA -0.946 55.134 56.100 -0.034 0.000 0.880 91 R CB 1.022 31.320 30.300 -0.004 0.000 1.100 91 R HN 0.543 nan 8.270 nan 0.000 0.453 92 D N 2.629 122.740 120.400 -0.482 0.000 2.434 92 D HA -0.028 4.612 4.640 0.000 0.000 0.252 92 D C 0.671 176.849 176.300 -0.204 0.000 1.185 92 D CA 0.334 53.984 54.000 -0.584 0.000 0.886 92 D CB 0.918 41.156 40.800 -0.937 0.000 1.148 92 D HN 0.350 nan 8.370 nan 0.000 0.483 93 K N 2.906 123.242 120.400 -0.105 0.000 2.211 93 K HA -0.141 4.179 4.320 0.000 0.000 0.204 93 K C 0.860 177.458 176.600 -0.003 0.000 1.047 93 K CA 0.887 57.154 56.287 -0.033 0.000 0.935 93 K CB 0.239 32.736 32.500 -0.006 0.000 0.728 93 K HN 0.516 nan 8.250 nan 0.000 0.452 94 E N -0.410 119.802 120.200 0.021 0.000 2.479 94 E HA 0.023 4.373 4.350 0.000 0.000 0.193 94 E C 0.976 177.643 176.600 0.112 0.000 1.049 94 E CA 0.395 56.859 56.400 0.106 0.000 0.870 94 E CB 0.463 30.286 29.700 0.205 0.000 0.944 94 E HN 0.482 nan 8.360 nan 0.000 0.492 95 G N 1.617 110.427 108.800 0.017 0.000 2.147 95 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 95 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 95 G C 0.638 175.510 174.900 -0.046 0.000 1.005 95 G CA 0.471 45.552 45.100 -0.032 0.000 0.713 95 G HN 0.416 nan 8.290 nan 0.000 0.515 96 H N -1.619 117.501 119.070 0.083 0.000 2.592 96 H HA 0.265 4.821 4.556 0.000 0.000 0.265 96 H C 0.899 176.425 175.328 0.330 0.000 0.955 96 H CA 1.394 57.581 56.048 0.232 0.000 1.175 96 H CB 0.633 30.552 29.762 0.262 0.000 1.433 96 H HN 0.800 nan 8.280 nan 0.000 0.537 97 Y N -1.218 119.243 120.300 0.268 0.000 2.638 97 Y HA 0.580 5.130 4.550 0.000 0.000 0.335 97 Y C -1.743 174.240 175.900 0.139 0.000 1.155 97 Y CA -1.607 56.611 58.100 0.195 0.000 1.046 97 Y CB 1.535 40.096 38.460 0.168 0.000 1.303 97 Y HN -0.147 nan 8.280 nan 0.000 0.460 98 I N 3.547 124.330 120.570 0.355 0.000 2.722 98 I HA 0.509 4.679 4.170 0.000 0.000 0.292 98 I C -1.929 174.342 176.117 0.257 0.000 1.267 98 I CA -1.153 60.300 61.300 0.255 0.000 1.036 98 I CB 2.111 40.207 38.000 0.159 0.000 1.281 98 I HN 0.966 nan 8.210 nan 0.000 0.423 99 M N 8.127 127.852 119.600 0.209 0.000 2.311 99 M HA 0.617 5.097 4.480 0.000 0.000 0.325 99 M C -2.064 174.266 176.300 0.051 0.000 1.061 99 M CA -0.605 54.776 55.300 0.135 0.000 0.957 99 M CB 1.680 34.350 32.600 0.117 0.000 1.646 99 M HN 0.398 nan 8.290 nan 0.000 0.434 100 V N 5.449 125.380 119.914 0.028 0.000 2.444 100 V HA 0.467 4.587 4.120 0.000 0.000 0.294 100 V C -0.657 175.418 176.094 -0.032 0.000 1.022 100 V CA -0.779 61.444 62.300 -0.128 0.000 0.850 100 V CB 1.864 33.517 31.823 -0.282 0.000 0.992 100 V HN 0.816 nan 8.190 nan 0.000 0.426 101 K N 3.074 123.413 120.400 -0.101 0.000 2.182 101 K HA 0.858 5.178 4.320 0.000 0.000 0.262 101 K C 0.274 176.789 176.600 -0.142 0.000 0.957 101 K CA -0.349 55.937 56.287 -0.002 0.000 0.842 101 K CB 2.262 34.779 32.500 0.028 0.000 1.099 101 K HN 0.920 nan 8.250 nan 0.000 0.438 102 G N 0.208 109.032 108.800 0.041 0.000 2.428 102 G HA2 0.385 4.345 3.960 0.000 0.000 0.305 102 G HA3 0.385 4.345 3.960 0.000 0.000 0.305 102 G C -1.545 173.515 174.900 0.268 0.000 1.260 102 G CA -0.644 44.451 45.100 -0.009 0.000 0.853 102 G HN 0.560 nan 8.290 nan 0.000 0.480 103 S N -1.315 114.557 115.700 0.287 0.000 2.564 103 S HA 0.804 5.274 4.470 0.000 0.000 0.274 103 S C -1.165 173.593 174.600 0.262 0.000 1.124 103 S CA -0.752 57.578 58.200 0.216 0.000 0.869 103 S CB 1.983 65.223 63.200 0.067 0.000 1.105 103 S HN 0.782 nan 8.310 nan 0.000 0.472 104 I N 1.720 122.351 120.570 0.101 0.000 2.439 104 I HA 0.359 4.529 4.170 0.000 0.000 0.285 104 I C -0.324 175.798 176.117 0.008 0.000 1.021 104 I CA -0.437 60.890 61.300 0.045 0.000 1.091 104 I CB 1.615 39.576 38.000 -0.064 0.000 1.242 104 I HN 0.899 nan 8.210 nan 0.000 0.439 105 Q N 5.857 125.666 119.800 0.017 0.000 2.451 105 Q HA -0.265 4.075 4.340 0.000 0.000 0.305 105 Q C 0.334 176.329 176.000 -0.009 0.000 1.345 105 Q CA 0.579 56.382 55.803 -0.001 0.000 0.854 105 Q CB -1.183 27.544 28.738 -0.017 0.000 1.162 105 Q HN 0.841 nan 8.270 nan 0.000 0.440 106 Q N -2.959 116.841 119.800 -0.000 0.000 2.253 106 Q HA -0.265 4.075 4.340 0.000 0.000 0.186 106 Q C 0.070 176.051 176.000 -0.032 0.000 0.624 106 Q CA 1.880 57.676 55.803 -0.011 0.000 1.417 106 Q CB -0.830 27.900 28.738 -0.014 0.000 1.543 106 Q HN 0.592 nan 8.270 nan 0.000 0.809 107 E N 2.193 122.370 120.200 -0.038 0.000 2.194 107 E HA 0.205 4.555 4.350 0.000 0.000 0.284 107 E C -0.688 175.855 176.600 -0.094 0.000 1.035 107 E CA 0.045 56.404 56.400 -0.069 0.000 0.836 107 E CB 0.646 30.310 29.700 -0.060 0.000 1.070 107 E HN 0.100 nan 8.360 nan 0.000 0.401 108 E N 3.116 123.190 120.200 -0.211 0.000 2.338 108 E HA 0.328 4.678 4.350 0.000 0.000 0.272 108 E C -0.788 175.635 176.600 -0.295 0.000 1.029 108 E CA -0.399 55.804 56.400 -0.327 0.000 0.872 108 E CB 0.879 30.181 29.700 -0.663 0.000 1.015 108 E HN 0.322 nan 8.360 nan 0.000 0.417 109 L N 2.150 123.379 121.223 0.009 0.000 2.455 109 L HA 0.319 4.659 4.340 0.000 0.000 0.264 109 L C -1.038 176.028 176.870 0.326 0.000 0.968 109 L CA -0.188 54.753 54.840 0.169 0.000 0.827 109 L CB 2.621 44.694 42.059 0.023 0.000 1.317 109 L HN 0.412 nan 8.230 nan 0.000 0.407 110 T N 5.482 120.230 114.554 0.322 0.000 2.791 110 T HA 0.643 4.993 4.350 0.000 0.000 0.288 110 T C -0.408 174.411 174.700 0.198 0.000 0.999 110 T CA -0.089 62.160 62.100 0.249 0.000 0.952 110 T CB 0.469 69.445 68.868 0.180 0.000 0.938 110 T HN 0.309 nan 8.240 nan 0.000 0.444 111 I N 4.238 124.941 120.570 0.221 0.000 2.382 111 I HA 0.400 4.570 4.170 0.000 0.000 0.286 111 I C -0.868 175.350 176.117 0.169 0.000 1.002 111 I CA -0.996 60.419 61.300 0.192 0.000 1.135 111 I CB 1.692 39.829 38.000 0.230 0.000 1.288 111 I HN 0.314 nan 8.210 nan 0.000 0.448 112 L N 7.612 128.923 121.223 0.147 0.000 2.280 112 L HA 0.485 4.825 4.340 0.000 0.000 0.287 112 L C -0.486 176.493 176.870 0.180 0.000 1.023 112 L CA -0.073 54.851 54.840 0.140 0.000 0.819 112 L CB 0.958 43.059 42.059 0.071 0.000 1.212 112 L HN 0.472 nan 8.230 nan 0.000 0.420 113 N N 5.694 124.520 118.700 0.210 0.000 2.426 113 N HA 0.410 5.150 4.740 0.000 0.000 0.257 113 N C -1.305 174.367 175.510 0.271 0.000 1.002 113 N CA -0.190 52.997 53.050 0.228 0.000 0.942 113 N CB 0.927 39.537 38.487 0.205 0.000 1.112 113 N HN 0.758 nan 8.380 nan 0.000 0.499 114 I N 3.301 124.043 120.570 0.287 0.000 2.608 114 I HA 0.404 4.574 4.170 0.000 0.000 0.295 114 I C -1.750 174.583 176.117 0.359 0.000 1.049 114 I CA -1.051 60.441 61.300 0.320 0.000 1.063 114 I CB 1.353 39.470 38.000 0.195 0.000 1.248 114 I HN 0.520 nan 8.210 nan 0.000 0.424 115 Y N 7.804 128.244 120.300 0.234 0.000 2.376 115 Y HA 0.764 5.314 4.550 0.000 0.000 0.326 115 Y C -0.531 175.486 175.900 0.195 0.000 0.970 115 Y CA -1.017 57.176 58.100 0.155 0.000 1.248 115 Y CB 1.065 39.549 38.460 0.040 0.000 1.117 115 Y HN 0.619 nan 8.280 nan 0.000 0.476 116 A N 8.747 131.367 122.820 -0.333 0.000 2.316 116 A HA 0.664 4.984 4.320 0.000 0.000 0.284 116 A C -2.532 174.538 177.584 -0.858 0.000 1.115 116 A CA -1.690 50.017 52.037 -0.550 0.000 0.812 116 A CB -0.041 18.864 19.000 -0.160 0.000 1.064 116 A HN 0.604 nan 8.150 nan 0.000 0.489 117 P HA 0.094 nan 4.420 nan 0.000 0.272 117 P C 0.052 177.167 177.300 -0.308 0.000 1.240 117 P CA -0.344 62.417 63.100 -0.565 0.000 0.791 117 P CB 0.631 32.007 31.700 -0.540 0.000 0.978 118 N N -0.764 117.840 118.700 -0.160 0.000 2.166 118 N HA -0.058 4.682 4.740 0.000 0.000 0.186 118 N C 0.541 176.010 175.510 -0.068 0.000 1.019 118 N CA 1.371 54.376 53.050 -0.075 0.000 0.856 118 N CB -0.665 37.811 38.487 -0.018 0.000 0.993 118 N HN 0.420 nan 8.380 nan 0.000 0.426 119 T N -0.731 113.775 114.554 -0.081 0.000 2.829 119 T HA 0.476 4.826 4.350 0.000 0.000 0.282 119 T C 0.661 175.322 174.700 -0.066 0.000 0.990 119 T CA -0.082 61.984 62.100 -0.057 0.000 1.028 119 T CB 1.433 70.275 68.868 -0.044 0.000 0.951 119 T HN 0.382 nan 8.240 nan 0.000 0.460 120 G N 2.054 110.833 108.800 -0.034 0.000 2.273 120 G HA2 -0.186 3.774 3.960 0.000 0.000 0.280 120 G HA3 -0.186 3.774 3.960 0.000 0.000 0.280 120 G C 0.975 175.876 174.900 0.000 0.000 1.047 120 G CA 0.394 45.486 45.100 -0.014 0.000 0.869 120 G HN 0.997 nan 8.290 nan 0.000 0.502 121 A N 0.633 123.443 122.820 -0.015 0.000 1.841 121 A HA 0.180 4.500 4.320 0.000 0.000 0.214 121 A C 0.907 178.516 177.584 0.041 0.000 1.195 121 A CA 2.226 54.260 52.037 -0.005 0.000 0.611 121 A CB -0.861 18.132 19.000 -0.012 0.000 0.835 121 A HN 0.457 nan 8.150 nan 0.000 0.443 122 P HA -0.195 nan 4.420 nan 0.000 0.216 122 P C 1.615 178.902 177.300 -0.021 0.000 1.150 122 P CA 1.597 64.696 63.100 -0.002 0.000 0.837 122 P CB -0.218 31.483 31.700 0.001 0.000 0.786 123 R N -1.168 119.330 120.500 -0.002 0.000 2.075 123 R HA -0.134 4.206 4.340 0.000 0.000 0.232 123 R C 2.296 178.585 176.300 -0.018 0.000 1.126 123 R CA 1.135 57.225 56.100 -0.016 0.000 0.963 123 R CB -0.900 29.398 30.300 -0.003 0.000 0.858 123 R HN 0.048 nan 8.270 nan 0.000 0.435 124 F N 1.092 120.971 119.950 -0.118 0.000 2.134 124 F HA -0.145 4.382 4.527 0.000 0.000 0.299 124 F C 1.806 177.509 175.800 -0.161 0.000 1.097 124 F CA 1.535 59.451 58.000 -0.140 0.000 1.264 124 F CB -0.097 38.802 39.000 -0.169 0.000 1.001 124 F HN -0.023 nan 8.300 nan 0.000 0.479 125 I N 0.165 120.685 120.570 -0.083 0.000 2.252 125 I HA -0.287 3.883 4.170 0.000 0.000 0.245 125 I C 2.489 178.431 176.117 -0.292 0.000 1.102 125 I CA 1.464 62.623 61.300 -0.235 0.000 1.385 125 I CB -0.599 37.243 38.000 -0.262 0.000 1.064 125 I HN 0.094 nan 8.210 nan 0.000 0.414 126 K N 0.629 120.903 120.400 -0.211 0.000 2.103 126 K HA -0.291 4.029 4.320 0.000 0.000 0.207 126 K C 2.219 178.688 176.600 -0.218 0.000 1.048 126 K CA 1.677 57.852 56.287 -0.187 0.000 0.930 126 K CB -0.001 32.421 32.500 -0.130 0.000 0.716 126 K HN 0.100 nan 8.250 nan 0.000 0.444 127 Q N 0.266 119.905 119.800 -0.268 0.000 2.123 127 Q HA -0.068 4.272 4.340 0.000 0.000 0.199 127 Q C 1.749 177.537 176.000 -0.353 0.000 0.966 127 Q CA 1.342 56.977 55.803 -0.280 0.000 0.845 127 Q CB 0.032 28.596 28.738 -0.290 0.000 0.907 127 Q HN 0.152 nan 8.270 nan 0.000 0.439 128 V N 0.419 120.030 119.914 -0.505 0.000 2.358 128 V HA -0.237 3.883 4.120 0.000 0.000 0.246 128 V C 2.261 178.115 176.094 -0.401 0.000 1.047 128 V CA 1.575 63.547 62.300 -0.548 0.000 1.035 128 V CB -0.570 30.824 31.823 -0.714 0.000 0.658 128 V HN 0.364 nan 8.190 nan 0.000 0.452 129 L N -0.185 120.847 121.223 -0.318 0.000 2.042 129 L HA -0.201 4.139 4.340 0.000 0.000 0.210 129 L C 2.723 179.486 176.870 -0.179 0.000 1.076 129 L CA 1.917 56.621 54.840 -0.226 0.000 0.749 129 L CB -0.701 41.248 42.059 -0.184 0.000 0.893 129 L HN 0.366 nan 8.230 nan 0.000 0.432 130 S N -0.351 115.245 115.700 -0.174 0.000 2.356 130 S HA -0.206 4.264 4.470 0.000 0.000 0.223 130 S C 1.628 176.153 174.600 -0.126 0.000 1.032 130 S CA 1.670 59.789 58.200 -0.134 0.000 1.005 130 S CB -0.200 62.925 63.200 -0.125 0.000 0.867 130 S HN 0.405 nan 8.310 nan 0.000 0.449 131 D N 1.060 121.366 120.400 -0.156 0.000 2.144 131 D HA -0.008 4.632 4.640 0.000 0.000 0.199 131 D C 1.442 177.676 176.300 -0.108 0.000 0.984 131 D CA 0.900 54.827 54.000 -0.122 0.000 0.834 131 D CB -0.200 40.520 40.800 -0.134 0.000 0.955 131 D HN 0.413 nan 8.370 nan 0.000 0.465 132 L N 1.175 122.307 121.223 -0.152 0.000 2.628 132 L HA 0.095 4.435 4.340 0.000 0.000 0.229 132 L C 2.218 179.033 176.870 -0.091 0.000 1.137 132 L CA -0.112 54.656 54.840 -0.121 0.000 0.909 132 L CB -0.273 41.681 42.059 -0.176 0.000 1.137 132 L HN 0.045 nan 8.230 nan 0.000 0.470 133 Q N 0.761 120.508 119.800 -0.089 0.000 2.133 133 Q HA -0.298 4.042 4.340 0.000 0.000 0.208 133 Q C 2.066 178.033 176.000 -0.054 0.000 0.991 133 Q CA 1.726 57.486 55.803 -0.072 0.000 0.867 133 Q CB -0.414 28.284 28.738 -0.067 0.000 0.911 133 Q HN 0.437 nan 8.270 nan 0.000 0.417 134 R N 0.331 120.804 120.500 -0.044 0.000 2.235 134 R HA -0.086 4.254 4.340 0.000 0.000 0.213 134 R C 0.872 177.156 176.300 -0.028 0.000 1.059 134 R CA 1.266 57.347 56.100 -0.032 0.000 0.997 134 R CB 0.230 30.516 30.300 -0.023 0.000 0.884 134 R HN 0.394 nan 8.270 nan 0.000 0.462 135 D N -0.043 120.338 120.400 -0.031 0.000 2.366 135 D HA 0.041 4.681 4.640 0.000 0.000 0.205 135 D C 0.362 176.643 176.300 -0.031 0.000 1.022 135 D CA 0.225 54.213 54.000 -0.021 0.000 0.868 135 D CB 0.368 41.161 40.800 -0.012 0.000 0.953 135 D HN 0.165 nan 8.370 nan 0.000 0.514 136 L N 1.629 122.823 121.223 -0.048 0.000 2.452 136 L HA 0.166 4.506 4.340 0.000 0.000 0.267 136 L C 0.453 177.268 176.870 -0.093 0.000 1.188 136 L CA -0.016 54.787 54.840 -0.061 0.000 0.821 136 L CB 0.497 42.520 42.059 -0.060 0.000 1.102 136 L HN -0.030 nan 8.230 nan 0.000 0.470 137 D N -1.661 118.651 120.400 -0.148 0.000 2.921 137 D HA 0.144 4.784 4.640 0.000 0.000 0.329 137 D C 0.155 176.307 176.300 -0.247 0.000 1.293 137 D CA -0.169 53.689 54.000 -0.236 0.000 0.964 137 D CB 0.588 41.140 40.800 -0.413 0.000 1.435 137 D HN 0.303 nan 8.370 nan 0.000 0.548 138 S N -1.825 113.702 115.700 -0.288 0.000 2.603 138 S HA 0.021 4.491 4.470 0.000 0.000 0.220 138 S C 0.135 174.675 174.600 -0.100 0.000 0.967 138 S CA 0.541 58.653 58.200 -0.147 0.000 0.920 138 S CB -1.061 62.109 63.200 -0.050 0.000 0.773 138 S HN 0.687 nan 8.310 nan 0.000 0.529 139 H N -1.296 117.792 119.070 0.029 0.000 2.591 139 H HA 0.563 5.119 4.556 0.000 0.000 0.241 139 H C -0.650 174.705 175.328 0.045 0.000 1.292 139 H CA -0.678 55.391 56.048 0.034 0.000 1.022 139 H CB -0.642 29.139 29.762 0.032 0.000 1.875 139 H HN -0.022 nan 8.280 nan 0.000 0.570 140 T N 2.236 116.811 114.554 0.035 0.000 2.794 140 T HA 0.404 4.754 4.350 0.000 0.000 0.280 140 T C -0.694 174.054 174.700 0.081 0.000 0.987 140 T CA -0.607 61.525 62.100 0.053 0.000 0.993 140 T CB 1.096 69.962 68.868 -0.004 0.000 0.939 140 T HN 0.151 nan 8.240 nan 0.000 0.449 141 L N 4.348 125.634 121.223 0.104 0.000 2.333 141 L HA 0.586 4.926 4.340 0.000 0.000 0.280 141 L C -0.392 176.560 176.870 0.137 0.000 1.004 141 L CA -0.620 54.290 54.840 0.116 0.000 0.820 141 L CB 1.359 43.485 42.059 0.112 0.000 1.247 141 L HN 0.641 nan 8.230 nan 0.000 0.416 142 I N 4.979 125.650 120.570 0.168 0.000 2.354 142 I HA 0.470 4.640 4.170 0.000 0.000 0.286 142 I C -0.301 176.009 176.117 0.321 0.000 1.007 142 I CA -0.230 61.203 61.300 0.222 0.000 1.167 142 I CB 0.968 39.089 38.000 0.203 0.000 1.320 142 I HN 0.466 nan 8.210 nan 0.000 0.458 143 M N 5.129 124.910 119.600 0.302 0.000 2.530 143 M HA 0.876 5.356 4.480 0.000 0.000 0.307 143 M C 0.116 176.619 176.300 0.339 0.000 1.161 143 M CA -0.573 54.896 55.300 0.282 0.000 0.903 143 M CB 2.590 35.301 32.600 0.185 0.000 1.711 143 M HN 0.759 nan 8.290 nan 0.000 0.451 144 G N 1.024 109.996 108.800 0.287 0.000 2.339 144 G HA2 0.034 3.994 3.960 0.000 0.000 0.275 144 G HA3 0.034 3.994 3.960 0.000 0.000 0.275 144 G C -2.301 172.756 174.900 0.262 0.000 1.323 144 G CA -0.771 44.498 45.100 0.282 0.000 0.927 144 G HN 0.690 nan 8.290 nan 0.000 0.486 145 D N 0.247 120.822 120.400 0.291 0.000 2.456 145 D HA 0.517 5.157 4.640 0.000 0.000 0.219 145 D C 0.808 177.360 176.300 0.419 0.000 1.126 145 D CA -0.795 53.342 54.000 0.228 0.000 0.890 145 D CB -0.001 40.854 40.800 0.092 0.000 1.025 145 D HN 0.119 nan 8.370 nan 0.000 0.511 146 F N 2.010 122.047 119.950 0.145 0.000 2.604 146 F HA 0.043 4.570 4.527 0.000 0.000 0.298 146 F C 1.563 177.402 175.800 0.064 0.000 1.131 146 F CA -0.079 58.002 58.000 0.135 0.000 1.457 146 F CB -0.905 38.222 39.000 0.213 0.000 1.095 146 F HN 0.454 nan 8.300 nan 0.000 0.574 147 N N 0.672 119.502 118.700 0.218 0.000 2.708 147 N HA -0.224 4.516 4.740 0.000 0.000 0.249 147 N C 0.009 175.586 175.510 0.111 0.000 1.097 147 N CA 1.384 54.485 53.050 0.086 0.000 0.710 147 N CB -1.082 37.396 38.487 -0.014 0.000 1.032 147 N HN 0.367 nan 8.380 nan 0.000 0.551 148 T N -0.990 113.684 114.554 0.201 0.000 3.047 148 T HA 0.378 4.728 4.350 0.000 0.000 0.340 148 T C -2.936 171.920 174.700 0.260 0.000 1.421 148 T CA -1.067 61.142 62.100 0.181 0.000 1.090 148 T CB 2.234 71.189 68.868 0.145 0.000 1.292 148 T HN -0.139 nan 8.240 nan 0.000 0.480 149 P HA 0.291 nan 4.420 nan 0.000 0.272 149 P C 0.349 177.720 177.300 0.119 0.000 1.230 149 P CA -0.326 62.904 63.100 0.216 0.000 0.788 149 P CB 0.963 32.752 31.700 0.149 0.000 0.949 150 L N 0.118 121.370 121.223 0.049 0.000 2.609 150 L HA 0.131 4.471 4.340 0.000 0.000 0.230 150 L C 1.263 178.159 176.870 0.043 0.000 1.087 150 L CA 0.465 55.291 54.840 -0.024 0.000 0.874 150 L CB 0.184 42.130 42.059 -0.187 0.000 1.114 150 L HN 0.527 nan 8.230 nan 0.000 0.488 151 S N -2.552 113.198 115.700 0.083 0.000 2.638 151 S HA 0.190 4.660 4.470 0.000 0.000 0.274 151 S C 0.786 175.442 174.600 0.093 0.000 1.157 151 S CA 0.110 58.362 58.200 0.087 0.000 0.826 151 S CB 1.336 64.595 63.200 0.098 0.000 1.139 151 S HN 0.159 nan 8.310 nan 0.000 0.474 152 T N -0.010 114.593 114.554 0.080 0.000 2.803 152 T HA -0.069 4.281 4.350 0.000 0.000 0.269 152 T C 1.629 176.382 174.700 0.088 0.000 1.052 152 T CA 1.409 63.554 62.100 0.076 0.000 1.136 152 T CB -0.834 68.071 68.868 0.061 0.000 0.864 152 T HN 0.552 nan 8.240 nan 0.000 0.467 153 L N 0.866 122.148 121.223 0.099 0.000 2.552 153 L HA 0.091 4.431 4.340 0.000 0.000 0.227 153 L C 1.650 178.597 176.870 0.129 0.000 1.146 153 L CA 0.520 55.425 54.840 0.108 0.000 0.858 153 L CB -0.342 41.784 42.059 0.110 0.000 0.969 153 L HN 0.199 nan 8.230 nan 0.000 0.451 154 D N 0.617 121.101 120.400 0.140 0.000 2.363 154 D HA 0.024 4.664 4.640 0.000 0.000 0.226 154 D C 0.606 176.998 176.300 0.153 0.000 1.020 154 D CA 0.670 54.766 54.000 0.159 0.000 0.892 154 D CB 0.209 41.128 40.800 0.199 0.000 0.900 154 D HN 0.261 nan 8.370 nan 0.000 0.531 155 R N -0.336 120.243 120.500 0.132 0.000 2.628 155 R HA 0.169 4.509 4.340 0.000 0.000 0.288 155 R C 1.181 177.550 176.300 0.116 0.000 0.980 155 R CA -0.236 55.939 56.100 0.125 0.000 0.891 155 R CB 1.851 32.211 30.300 0.100 0.000 1.188 155 R HN -0.099 nan 8.270 nan 0.000 0.450 156 S N 0.206 115.985 115.700 0.131 0.000 2.419 156 S HA -0.184 4.286 4.470 0.000 0.000 0.235 156 S C 1.674 176.328 174.600 0.090 0.000 1.019 156 S CA 1.898 60.168 58.200 0.115 0.000 0.982 156 S CB -0.399 62.893 63.200 0.153 0.000 0.789 156 S HN 0.799 nan 8.310 nan 0.000 0.490 157 T N -1.457 113.146 114.554 0.082 0.000 3.113 157 T HA 0.160 4.510 4.350 0.000 0.000 0.263 157 T C 0.893 175.624 174.700 0.052 0.000 1.143 157 T CA 0.480 62.616 62.100 0.059 0.000 1.090 157 T CB -0.747 68.146 68.868 0.041 0.000 0.922 157 T HN 0.476 nan 8.240 nan 0.000 0.521 158 R N 0.685 121.221 120.500 0.061 0.000 3.502 158 R HA -0.185 4.155 4.340 0.000 0.000 0.266 158 R C -0.081 176.247 176.300 0.047 0.000 1.077 158 R CA 0.560 56.694 56.100 0.056 0.000 0.718 158 R CB -1.897 28.433 30.300 0.050 0.000 1.120 158 R HN 0.759 nan 8.270 nan 0.000 0.457 159 Q N 1.116 120.943 119.800 0.046 0.000 2.286 159 Q HA 0.137 4.477 4.340 0.000 0.000 0.257 159 Q C -0.246 175.778 176.000 0.040 0.000 0.941 159 Q CA -0.444 55.381 55.803 0.036 0.000 0.912 159 Q CB 0.978 29.734 28.738 0.029 0.000 1.192 159 Q HN 0.200 nan 8.270 nan 0.000 0.410 160 K N 2.196 122.616 120.400 0.033 0.000 2.440 160 K HA 0.048 4.368 4.320 0.000 0.000 0.270 160 K C -0.769 175.851 176.600 0.034 0.000 0.980 160 K CA -0.290 56.017 56.287 0.035 0.000 0.953 160 K CB 0.631 33.148 32.500 0.028 0.000 0.925 160 K HN 0.462 nan 8.250 nan 0.000 0.497 161 V N 3.994 123.931 119.914 0.037 0.000 2.649 161 V HA -0.014 4.106 4.120 0.000 0.000 0.292 161 V C 0.090 176.200 176.094 0.025 0.000 1.055 161 V CA -0.433 61.889 62.300 0.036 0.000 1.023 161 V CB 0.965 32.813 31.823 0.043 0.000 0.992 161 V HN 1.064 nan 8.190 nan 0.000 0.480 162 N N 5.596 124.309 118.700 0.022 0.000 2.317 162 N HA 0.139 4.879 4.740 0.000 0.000 0.245 162 N C 0.649 176.164 175.510 0.009 0.000 1.294 162 N CA -0.441 52.617 53.050 0.014 0.000 0.924 162 N CB 0.342 38.836 38.487 0.011 0.000 1.186 162 N HN 0.338 nan 8.380 nan 0.000 0.495 163 K N -0.096 120.306 120.400 0.004 0.000 2.097 163 K HA -0.107 4.213 4.320 0.000 0.000 0.206 163 K C 0.828 177.424 176.600 -0.006 0.000 1.049 163 K CA 1.300 57.587 56.287 -0.000 0.000 0.933 163 K CB -0.422 32.077 32.500 -0.001 0.000 0.717 163 K HN 0.634 nan 8.250 nan 0.000 0.442 164 D N 0.151 120.547 120.400 -0.006 0.000 2.178 164 D HA -0.072 4.568 4.640 0.000 0.000 0.202 164 D C 1.443 177.735 176.300 -0.014 0.000 0.974 164 D CA 1.093 55.085 54.000 -0.012 0.000 0.841 164 D CB 0.235 41.030 40.800 -0.008 0.000 0.953 164 D HN 0.210 nan 8.370 nan 0.000 0.478 165 T N 1.235 115.787 114.554 -0.003 0.000 2.821 165 T HA -0.131 4.219 4.350 0.000 0.000 0.267 165 T C 2.002 176.691 174.700 -0.018 0.000 1.046 165 T CA 0.852 62.950 62.100 -0.002 0.000 1.139 165 T CB -0.086 68.793 68.868 0.018 0.000 0.871 165 T HN 0.217 nan 8.240 nan 0.000 0.454 166 Q N 0.832 120.626 119.800 -0.011 0.000 2.096 166 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 166 Q C 2.355 178.330 176.000 -0.041 0.000 0.982 166 Q CA 1.368 57.161 55.803 -0.016 0.000 0.850 166 Q CB -0.166 28.571 28.738 -0.001 0.000 0.901 166 Q HN 0.619 nan 8.270 nan 0.000 0.422 167 E N 0.402 120.578 120.200 -0.040 0.000 2.072 167 E HA -0.186 4.164 4.350 0.000 0.000 0.191 167 E C 1.991 178.543 176.600 -0.082 0.000 0.985 167 E CA 0.722 57.090 56.400 -0.053 0.000 0.801 167 E CB -0.084 29.591 29.700 -0.041 0.000 0.750 167 E HN 0.174 nan 8.360 nan 0.000 0.452 168 L N 1.874 123.049 121.223 -0.081 0.000 2.012 168 L HA -0.200 4.140 4.340 0.000 0.000 0.210 168 L C 1.651 178.424 176.870 -0.161 0.000 1.073 168 L CA 1.783 56.560 54.840 -0.104 0.000 0.748 168 L CB -0.552 41.461 42.059 -0.077 0.000 0.891 168 L HN 0.010 nan 8.230 nan 0.000 0.431 169 N N -0.513 118.080 118.700 -0.179 0.000 2.104 169 N HA -0.160 4.580 4.740 0.000 0.000 0.190 169 N C 1.933 177.065 175.510 -0.630 0.000 1.024 169 N CA 1.530 54.361 53.050 -0.365 0.000 0.853 169 N CB -0.416 37.950 38.487 -0.202 0.000 1.008 169 N HN 0.394 nan 8.380 nan 0.000 0.424 170 S N 0.678 116.202 115.700 -0.293 0.000 2.370 170 S HA -0.108 4.362 4.470 0.000 0.000 0.226 170 S C 2.029 176.533 174.600 -0.160 0.000 1.033 170 S CA 1.278 59.372 58.200 -0.177 0.000 1.011 170 S CB -0.272 62.886 63.200 -0.069 0.000 0.852 170 S HN 0.532 nan 8.310 nan 0.000 0.457 171 A N 1.093 123.820 122.820 -0.156 0.000 1.929 171 A HA 0.084 4.404 4.320 0.000 0.000 0.216 171 A C 2.086 179.604 177.584 -0.110 0.000 1.176 171 A CA 0.870 52.840 52.037 -0.112 0.000 0.628 171 A CB -0.609 18.326 19.000 -0.108 0.000 0.816 171 A HN 0.446 nan 8.150 nan 0.000 0.444 172 L N -0.967 120.152 121.223 -0.173 0.000 2.042 172 L HA -0.221 4.119 4.340 0.000 0.000 0.210 172 L C 2.601 179.494 176.870 0.039 0.000 1.076 172 L CA 1.389 56.172 54.840 -0.095 0.000 0.749 172 L CB -0.800 41.186 42.059 -0.121 0.000 0.893 172 L HN 0.451 nan 8.230 nan 0.000 0.432 173 H N -0.394 118.674 119.070 -0.003 0.000 2.423 173 H HA -0.128 4.428 4.556 0.000 0.000 0.297 173 H C 2.257 177.580 175.328 -0.008 0.000 1.075 173 H CA 0.942 56.989 56.048 -0.002 0.000 1.342 173 H CB -0.364 29.398 29.762 0.000 0.000 1.395 173 H HN 0.434 nan 8.280 nan 0.000 0.530 174 Q N 0.075 119.926 119.800 0.085 0.000 2.181 174 Q HA -0.007 4.333 4.340 0.000 0.000 0.205 174 Q C 1.717 177.729 176.000 0.020 0.000 0.980 174 Q CA 1.235 57.059 55.803 0.035 0.000 0.862 174 Q CB 0.091 28.829 28.738 0.001 0.000 0.905 174 Q HN 0.398 nan 8.270 nan 0.000 0.429 175 A N 0.485 123.314 122.820 0.016 0.000 2.415 175 A HA 0.058 4.378 4.320 0.000 0.000 0.248 175 A C -0.504 177.090 177.584 0.017 0.000 1.299 175 A CA -0.097 51.941 52.037 0.002 0.000 0.899 175 A CB 0.248 19.237 19.000 -0.017 0.000 0.997 175 A HN 0.249 nan 8.150 nan 0.000 0.506 176 D N -0.685 119.740 120.400 0.041 0.000 2.699 176 D HA -0.143 4.497 4.640 0.000 0.000 0.239 176 D C -0.413 175.916 176.300 0.049 0.000 1.136 176 D CA 1.049 55.072 54.000 0.039 0.000 0.668 176 D CB -1.530 39.278 40.800 0.013 0.000 1.060 176 D HN 0.513 nan 8.370 nan 0.000 0.429 177 L N 0.087 121.361 121.223 0.087 0.000 2.331 177 L HA 0.687 5.027 4.340 0.000 0.000 0.275 177 L C 0.908 177.869 176.870 0.152 0.000 1.022 177 L CA -1.124 53.774 54.840 0.098 0.000 0.812 177 L CB 1.669 43.778 42.059 0.082 0.000 1.257 177 L HN 0.063 nan 8.230 nan 0.000 0.435 178 I N -2.446 118.197 120.570 0.122 0.000 2.934 178 I HA 0.488 4.658 4.170 0.000 0.000 0.306 178 I C -0.994 175.200 176.117 0.127 0.000 1.110 178 I CA -0.857 60.517 61.300 0.122 0.000 1.019 178 I CB 2.272 40.306 38.000 0.057 0.000 1.227 178 I HN 0.387 nan 8.210 nan 0.000 0.434 179 D N 3.599 124.078 120.400 0.131 0.000 2.344 179 D HA 0.280 4.920 4.640 0.000 0.000 0.253 179 D C 0.823 177.202 176.300 0.131 0.000 1.255 179 D CA 0.119 54.199 54.000 0.134 0.000 0.894 179 D CB 0.925 41.803 40.800 0.130 0.000 1.067 179 D HN 0.629 nan 8.370 nan 0.000 0.492 180 I N 3.632 124.283 120.570 0.135 0.000 2.315 180 I HA -0.261 3.909 4.170 0.000 0.000 0.248 180 I C 1.747 177.925 176.117 0.102 0.000 1.117 180 I CA 0.699 62.058 61.300 0.098 0.000 1.404 180 I CB -0.221 37.837 38.000 0.098 0.000 1.071 180 I HN 0.494 nan 8.210 nan 0.000 0.419 181 Y N 1.459 121.814 120.300 0.093 0.000 2.114 181 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 181 Y C 2.760 178.747 175.900 0.144 0.000 1.143 181 Y CA 1.802 59.986 58.100 0.140 0.000 1.135 181 Y CB -0.081 38.461 38.460 0.136 0.000 0.980 181 Y HN -0.046 nan 8.280 nan 0.000 0.499 182 R N -0.295 120.382 120.500 0.295 0.000 2.115 182 R HA -0.084 4.256 4.340 0.000 0.000 0.226 182 R C 2.038 178.380 176.300 0.070 0.000 1.100 182 R CA 2.031 58.257 56.100 0.209 0.000 0.980 182 R CB -0.868 29.554 30.300 0.204 0.000 0.875 182 R HN 0.262 nan 8.270 nan 0.000 0.445 183 T N 0.613 115.185 114.554 0.030 0.000 2.746 183 T HA -0.082 4.268 4.350 0.000 0.000 0.267 183 T C 1.278 175.908 174.700 -0.117 0.000 1.039 183 T CA 1.336 63.419 62.100 -0.028 0.000 1.142 183 T CB -0.113 68.745 68.868 -0.018 0.000 0.866 183 T HN 0.072 nan 8.240 nan 0.000 0.444 184 L N 0.071 121.156 121.223 -0.229 0.000 2.313 184 L HA 0.074 4.414 4.340 0.000 0.000 0.214 184 L C 0.696 177.117 176.870 -0.749 0.000 1.119 184 L CA 1.230 55.780 54.840 -0.484 0.000 0.809 184 L CB -0.080 41.617 42.059 -0.603 0.000 0.933 184 L HN 0.345 nan 8.230 nan 0.000 0.449 185 H N -2.113 116.860 119.070 -0.163 0.000 2.439 185 H HA 0.255 4.811 4.556 0.000 0.000 0.228 185 H C -1.846 173.473 175.328 -0.014 0.000 1.423 185 H CA -1.460 54.516 56.048 -0.120 0.000 1.386 185 H CB 0.557 30.180 29.762 -0.232 0.000 1.641 185 H HN -0.004 nan 8.280 nan 0.000 0.508 186 P HA -0.116 nan 4.420 nan 0.000 0.220 186 P C 1.445 178.801 177.300 0.093 0.000 1.148 186 P CA 1.043 64.186 63.100 0.072 0.000 0.803 186 P CB 0.552 32.272 31.700 0.034 0.000 0.782 187 K N -0.801 119.656 120.400 0.094 0.000 2.374 187 K HA 0.148 4.468 4.320 0.000 0.000 0.196 187 K C 0.714 177.373 176.600 0.099 0.000 1.023 187 K CA 0.074 56.412 56.287 0.085 0.000 1.103 187 K CB -0.253 32.285 32.500 0.064 0.000 0.848 187 K HN 0.053 nan 8.250 nan 0.000 0.528 188 S N 1.735 117.517 115.700 0.138 0.000 2.552 188 S HA 0.013 4.483 4.470 0.000 0.000 0.289 188 S C 0.669 175.347 174.600 0.130 0.000 1.304 188 S CA 0.182 58.468 58.200 0.142 0.000 1.063 188 S CB 0.317 63.663 63.200 0.243 0.000 0.848 188 S HN 0.392 nan 8.310 nan 0.000 0.499 189 T N 1.551 116.163 114.554 0.098 0.000 3.448 189 T HA 0.404 4.754 4.350 0.000 0.000 0.271 189 T C -0.190 174.569 174.700 0.099 0.000 1.002 189 T CA -0.698 61.462 62.100 0.101 0.000 0.995 189 T CB -0.220 68.697 68.868 0.082 0.000 1.153 189 T HN 0.659 nan 8.240 nan 0.000 0.510 190 E N 1.402 121.643 120.200 0.069 0.000 2.314 190 E HA 0.563 4.913 4.350 0.000 0.000 0.262 190 E C -0.764 175.858 176.600 0.037 0.000 1.093 190 E CA -1.018 55.367 56.400 -0.024 0.000 0.908 190 E CB 0.832 30.485 29.700 -0.079 0.000 1.091 190 E HN 0.659 nan 8.360 nan 0.000 0.425 191 Y N -2.786 117.519 120.300 0.008 0.000 2.609 191 Y HA 0.513 5.063 4.550 0.000 0.000 0.342 191 Y C 0.422 176.338 175.900 0.027 0.000 1.058 191 Y CA -0.902 57.223 58.100 0.042 0.000 1.055 191 Y CB 1.064 39.613 38.460 0.148 0.000 1.292 191 Y HN 0.438 nan 8.280 nan 0.000 0.476 192 T N -2.465 112.243 114.554 0.256 0.000 3.004 192 T HA 0.352 4.702 4.350 0.000 0.000 0.266 192 T C -0.703 174.198 174.700 0.336 0.000 0.986 192 T CA 0.099 62.311 62.100 0.186 0.000 0.902 192 T CB -0.015 68.895 68.868 0.070 0.000 1.118 192 T HN 0.535 nan 8.240 nan 0.000 0.522 193 F N 1.382 121.452 119.950 0.200 0.000 2.591 193 F HA 0.692 5.219 4.527 0.000 0.000 0.309 193 F C -2.174 173.647 175.800 0.036 0.000 1.098 193 F CA -2.659 55.334 58.000 -0.012 0.000 0.937 193 F CB 1.974 40.867 39.000 -0.178 0.000 1.250 193 F HN 0.086 nan 8.300 nan 0.000 0.447 194 F N 4.656 124.049 119.950 -0.927 0.000 2.482 194 F HA 0.623 5.150 4.527 0.000 0.000 0.331 194 F C -0.791 174.224 175.800 -1.309 0.000 1.115 194 F CA -0.622 56.756 58.000 -1.037 0.000 0.955 194 F CB 1.600 40.118 39.000 -0.804 0.000 1.136 194 F HN 0.425 nan 8.300 nan 0.000 0.452 195 S N 5.449 120.196 115.700 -1.589 0.000 2.474 195 S HA 0.638 5.108 4.470 0.000 0.000 0.321 195 S C 0.541 174.180 174.600 -1.602 0.000 1.080 195 S CA -0.107 57.363 58.200 -1.216 0.000 1.106 195 S CB 1.172 64.082 63.200 -0.483 0.000 0.984 195 S HN 1.035 nan 8.310 nan 0.000 0.464 196 A N 6.121 128.108 122.820 -1.388 0.000 1.898 196 A HA 0.192 4.512 4.320 0.000 0.000 0.216 196 A C -0.494 176.651 177.584 -0.731 0.000 1.181 196 A CA 1.047 52.390 52.037 -1.157 0.000 0.620 196 A CB -1.845 16.864 19.000 -0.486 0.000 0.819 196 A HN 0.706 nan 8.150 nan 0.000 0.442 197 P HA -0.175 nan 4.420 nan 0.000 0.216 197 P C 1.049 178.166 177.300 -0.304 0.000 1.157 197 P CA 1.465 64.383 63.100 -0.303 0.000 0.880 197 P CB -0.115 31.443 31.700 -0.236 0.000 0.791 198 H N -4.033 114.921 119.070 -0.194 0.000 2.652 198 H HA 0.138 4.694 4.556 0.000 0.000 0.274 198 H C -0.139 175.199 175.328 0.017 0.000 1.021 198 H CA 0.050 56.062 56.048 -0.060 0.000 1.187 198 H CB -0.335 29.385 29.762 -0.071 0.000 1.505 198 H HN 0.215 nan 8.280 nan 0.000 0.530 199 H N 0.838 119.804 119.070 -0.172 0.000 2.702 199 H HA -0.141 4.415 4.556 0.000 0.000 0.328 199 H C 0.089 175.370 175.328 -0.079 0.000 1.111 199 H CA 0.977 56.966 56.048 -0.099 0.000 1.109 199 H CB -1.307 28.561 29.762 0.176 0.000 1.606 199 H HN 0.350 nan 8.280 nan 0.000 0.399 200 T N -1.249 113.128 114.554 -0.295 0.000 2.841 200 T HA 0.659 5.009 4.350 0.000 0.000 0.283 200 T C -0.413 174.072 174.700 -0.359 0.000 1.000 200 T CA -0.881 61.133 62.100 -0.142 0.000 0.977 200 T CB 1.712 70.534 68.868 -0.077 0.000 0.979 200 T HN 0.265 nan 8.240 nan 0.000 0.446 201 Y N 1.736 121.995 120.300 -0.069 0.000 2.377 201 Y HA 0.643 5.193 4.550 0.000 0.000 0.339 201 Y C 0.822 176.699 175.900 -0.039 0.000 1.011 201 Y CA -0.447 57.534 58.100 -0.198 0.000 1.093 201 Y CB 2.225 40.378 38.460 -0.511 0.000 1.201 201 Y HN 1.081 nan 8.280 nan 0.000 0.455 202 S N 1.623 117.442 115.700 0.199 0.000 2.570 202 S HA 0.518 4.988 4.470 0.000 0.000 0.270 202 S C -1.481 173.280 174.600 0.268 0.000 1.149 202 S CA -1.366 56.974 58.200 0.234 0.000 0.837 202 S CB 1.901 65.218 63.200 0.194 0.000 1.124 202 S HN 0.604 nan 8.310 nan 0.000 0.465 203 K N 1.732 122.241 120.400 0.182 0.000 2.300 203 K HA 0.505 4.825 4.320 0.000 0.000 0.264 203 K C 0.406 176.994 176.600 -0.020 0.000 1.083 203 K CA -0.662 55.654 56.287 0.048 0.000 0.958 203 K CB -0.124 32.365 32.500 -0.019 0.000 1.318 203 K HN 0.751 nan 8.250 nan 0.000 0.448 204 I N -0.698 119.848 120.570 -0.040 0.000 4.082 204 I HA 0.284 4.454 4.170 0.000 0.000 0.337 204 I C -0.487 175.527 176.117 -0.171 0.000 1.352 204 I CA -0.522 60.783 61.300 0.008 0.000 1.097 204 I CB 0.442 38.485 38.000 0.072 0.000 1.048 204 I HN 0.235 nan 8.210 nan 0.000 0.393 205 D N 2.162 122.336 120.400 -0.376 0.000 2.175 205 D HA 0.441 5.081 4.640 0.000 0.000 0.248 205 D C -0.586 175.225 176.300 -0.816 0.000 1.047 205 D CA -0.000 53.770 54.000 -0.383 0.000 0.883 205 D CB 1.375 42.091 40.800 -0.139 0.000 1.180 205 D HN 0.235 nan 8.370 nan 0.000 0.438 206 H N 0.707 119.534 119.070 -0.405 0.000 2.996 206 H HA 0.412 4.968 4.556 0.000 0.000 0.368 206 H C -0.552 174.610 175.328 -0.278 0.000 1.185 206 H CA -0.528 55.223 56.048 -0.494 0.000 1.160 206 H CB 2.033 31.148 29.762 -1.079 0.000 1.820 206 H HN 0.230 nan 8.280 nan 0.000 0.547 207 I N 2.804 123.397 120.570 0.039 0.000 2.390 207 I HA 0.221 4.391 4.170 0.000 0.000 0.283 207 I C -0.219 175.985 176.117 0.146 0.000 1.016 207 I CA -0.648 60.721 61.300 0.115 0.000 1.151 207 I CB 1.467 39.553 38.000 0.144 0.000 1.293 207 I HN 0.029 nan 8.210 nan 0.000 0.458 208 V N 5.085 125.105 119.914 0.177 0.000 2.630 208 V HA 0.907 5.027 4.120 0.000 0.000 0.305 208 V C 0.443 176.629 176.094 0.154 0.000 1.046 208 V CA -0.280 62.131 62.300 0.184 0.000 0.934 208 V CB 1.875 33.861 31.823 0.271 0.000 1.003 208 V HN 0.903 nan 8.190 nan 0.000 0.451 209 G N 1.450 110.322 108.800 0.121 0.000 2.608 209 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 209 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 209 G C -0.908 174.035 174.900 0.071 0.000 1.425 209 G CA -0.601 44.555 45.100 0.094 0.000 0.787 209 G HN 0.562 nan 8.290 nan 0.000 0.484 210 S N 0.117 115.849 115.700 0.053 0.000 2.558 210 S HA 0.028 4.498 4.470 0.000 0.000 0.293 210 S C 1.726 176.347 174.600 0.035 0.000 1.292 210 S CA 0.168 58.389 58.200 0.033 0.000 1.063 210 S CB 1.371 64.581 63.200 0.017 0.000 0.831 210 S HN 0.769 nan 8.310 nan 0.000 0.499 211 K N 3.002 123.418 120.400 0.027 0.000 2.147 211 K HA -0.144 4.176 4.320 0.000 0.000 0.205 211 K C 1.964 178.573 176.600 0.015 0.000 1.049 211 K CA 1.411 57.709 56.287 0.018 0.000 0.936 211 K CB -0.397 32.108 32.500 0.008 0.000 0.722 211 K HN 0.670 nan 8.250 nan 0.000 0.446 212 A N 1.388 124.219 122.820 0.018 0.000 2.076 212 A HA -0.070 4.250 4.320 0.000 0.000 0.220 212 A C 1.968 179.570 177.584 0.029 0.000 1.160 212 A CA 1.056 53.106 52.037 0.021 0.000 0.653 212 A CB -0.421 18.595 19.000 0.026 0.000 0.801 212 A HN 0.376 nan 8.150 nan 0.000 0.455 213 L N -0.942 120.302 121.223 0.035 0.000 2.554 213 L HA 0.006 4.346 4.340 0.000 0.000 0.226 213 L C 2.180 179.064 176.870 0.023 0.000 1.137 213 L CA -0.042 54.820 54.840 0.038 0.000 0.863 213 L CB -0.270 41.820 42.059 0.052 0.000 0.985 213 L HN 0.399 nan 8.230 nan 0.000 0.451 214 L N 0.409 121.641 121.223 0.015 0.000 2.043 214 L HA -0.255 4.085 4.340 0.000 0.000 0.212 214 L C 2.733 179.600 176.870 -0.004 0.000 1.075 214 L CA 2.303 57.144 54.840 0.003 0.000 0.752 214 L CB -0.515 41.540 42.059 -0.006 0.000 0.891 214 L HN 0.383 nan 8.230 nan 0.000 0.432 215 S N -1.655 114.044 115.700 -0.002 0.000 2.474 215 S HA -0.148 4.322 4.470 0.000 0.000 0.235 215 S C 1.736 176.334 174.600 -0.002 0.000 0.997 215 S CA 0.871 59.068 58.200 -0.005 0.000 0.949 215 S CB -0.560 62.638 63.200 -0.004 0.000 0.766 215 S HN 0.570 nan 8.310 nan 0.000 0.517 216 K N 0.095 120.496 120.400 0.003 0.000 2.393 216 K HA 0.197 4.517 4.320 0.000 0.000 0.193 216 K C -0.202 176.405 176.600 0.013 0.000 1.026 216 K CA -0.015 56.275 56.287 0.005 0.000 1.064 216 K CB -0.020 32.484 32.500 0.005 0.000 0.833 216 K HN 0.346 nan 8.250 nan 0.000 0.521 217 C N 2.853 122.158 119.300 0.009 0.000 2.345 217 C HA 0.165 4.625 4.460 0.000 0.000 0.349 217 C C 1.814 176.806 174.990 0.003 0.000 1.130 217 C CA -0.538 58.486 59.018 0.010 0.000 1.574 217 C CB -0.660 27.080 27.740 -0.000 0.000 2.108 217 C HN 0.446 nan 8.230 nan 0.000 0.516 218 K N 2.165 122.580 120.400 0.026 0.000 2.031 218 K HA 0.053 4.373 4.320 0.000 0.000 0.205 218 K C 0.603 177.206 176.600 0.005 0.000 1.049 218 K CA 1.104 57.407 56.287 0.026 0.000 0.939 218 K CB 0.229 32.770 32.500 0.068 0.000 0.717 218 K HN 0.648 nan 8.250 nan 0.000 0.438 219 R N -0.602 119.908 120.500 0.016 0.000 2.604 219 R HA 0.196 4.536 4.340 0.000 0.000 0.270 219 R C -1.538 174.794 176.300 0.053 0.000 1.052 219 R CA -0.489 55.627 56.100 0.026 0.000 0.902 219 R CB 2.237 32.553 30.300 0.027 0.000 1.233 219 R HN -0.020 nan 8.270 nan 0.000 0.455 220 T N 1.409 116.019 114.554 0.093 0.000 2.933 220 T HA 0.431 4.781 4.350 0.000 0.000 0.305 220 T C -1.740 173.077 174.700 0.196 0.000 1.092 220 T CA -0.588 61.597 62.100 0.142 0.000 1.008 220 T CB 1.288 70.229 68.868 0.121 0.000 1.102 220 T HN 0.740 nan 8.240 nan 0.000 0.469 221 E N 3.766 124.113 120.200 0.244 0.000 2.412 221 E HA 0.528 4.878 4.350 0.000 0.000 0.279 221 E C -1.364 175.348 176.600 0.187 0.000 0.984 221 E CA -1.049 55.480 56.400 0.215 0.000 0.788 221 E CB 1.484 31.233 29.700 0.082 0.000 1.277 221 E HN 0.516 nan 8.360 nan 0.000 0.455 222 I N 1.912 122.545 120.570 0.104 0.000 2.385 222 I HA 0.337 4.507 4.170 0.000 0.000 0.294 222 I C -0.332 175.790 176.117 0.007 0.000 0.988 222 I CA -0.865 60.435 61.300 -0.001 0.000 1.265 222 I CB 1.024 38.955 38.000 -0.115 0.000 1.388 222 I HN 0.417 nan 8.210 nan 0.000 0.480 223 I N 5.261 125.854 120.570 0.039 0.000 2.420 223 I HA 0.182 4.352 4.170 0.000 0.000 0.282 223 I C 0.469 176.627 176.117 0.068 0.000 1.019 223 I CA -0.536 60.806 61.300 0.070 0.000 1.130 223 I CB 1.622 39.714 38.000 0.154 0.000 1.262 223 I HN 0.586 nan 8.210 nan 0.000 0.454 224 T N 3.017 117.577 114.554 0.010 0.000 2.900 224 T HA 0.327 4.677 4.350 0.000 0.000 0.307 224 T C -0.164 174.528 174.700 -0.013 0.000 1.065 224 T CA -0.543 61.552 62.100 -0.009 0.000 1.105 224 T CB 0.776 69.626 68.868 -0.030 0.000 0.979 224 T HN 0.798 nan 8.240 nan 0.000 0.544 225 N N 0.767 119.434 118.700 -0.054 0.000 2.927 225 N HA 0.106 4.846 4.740 0.000 0.000 0.248 225 N C -0.772 174.692 175.510 -0.077 0.000 1.443 225 N CA -1.020 51.937 53.050 -0.155 0.000 0.870 225 N CB 0.838 39.190 38.487 -0.224 0.000 1.444 225 N HN 0.698 nan 8.380 nan 0.000 0.519 226 Y N -0.074 120.198 120.300 -0.046 0.000 2.457 226 Y HA 0.300 4.850 4.550 0.000 0.000 0.263 226 Y C 1.848 177.692 175.900 -0.094 0.000 1.164 226 Y CA -0.400 57.673 58.100 -0.046 0.000 1.274 226 Y CB 0.439 38.892 38.460 -0.011 0.000 1.097 226 Y HN 0.256 nan 8.280 nan 0.000 0.523 227 L N -1.132 120.050 121.223 -0.069 0.000 2.249 227 L HA 0.042 4.382 4.340 0.000 0.000 0.207 227 L C 1.064 177.863 176.870 -0.118 0.000 1.090 227 L CA 0.524 55.274 54.840 -0.149 0.000 0.802 227 L CB 0.195 42.035 42.059 -0.365 0.000 0.947 227 L HN -0.004 nan 8.230 nan 0.000 0.453 228 S N -1.136 114.507 115.700 -0.096 0.000 2.651 228 S HA 0.197 4.667 4.470 0.000 0.000 0.279 228 S C -0.596 174.026 174.600 0.038 0.000 1.148 228 S CA -0.551 57.624 58.200 -0.042 0.000 0.837 228 S CB 1.478 64.631 63.200 -0.078 0.000 1.138 228 S HN 0.291 nan 8.310 nan 0.000 0.478 229 D N 0.282 120.748 120.400 0.111 0.000 2.336 229 D HA 0.142 4.782 4.640 0.000 0.000 0.229 229 D C 0.011 176.381 176.300 0.116 0.000 1.061 229 D CA 0.532 54.602 54.000 0.117 0.000 0.875 229 D CB -0.473 40.408 40.800 0.134 0.000 0.904 229 D HN 0.473 nan 8.370 nan 0.000 0.525 230 H N -0.726 118.424 119.070 0.134 0.000 2.572 230 H HA 0.531 5.087 4.556 0.000 0.000 0.359 230 H C -0.307 175.042 175.328 0.036 0.000 1.134 230 H CA -0.689 55.445 56.048 0.144 0.000 1.187 230 H CB 1.834 31.637 29.762 0.069 0.000 1.597 230 H HN -0.196 nan 8.280 nan 0.000 0.524 231 S N 1.016 116.807 115.700 0.151 0.000 2.617 231 S HA 0.584 5.054 4.470 0.000 0.000 0.269 231 S C 0.184 174.815 174.600 0.052 0.000 1.292 231 S CA -0.555 57.680 58.200 0.058 0.000 1.010 231 S CB 1.000 64.209 63.200 0.014 0.000 0.944 231 S HN 0.757 nan 8.310 nan 0.000 0.536 232 A N 1.746 124.600 122.820 0.057 0.000 2.271 232 A HA 0.741 5.061 4.320 0.000 0.000 0.288 232 A C -0.334 177.290 177.584 0.067 0.000 1.094 232 A CA -0.607 51.486 52.037 0.093 0.000 0.828 232 A CB 0.124 19.283 19.000 0.265 0.000 1.091 232 A HN 0.759 nan 8.150 nan 0.000 0.493 233 I N 0.360 120.968 120.570 0.063 0.000 2.545 233 I HA 0.421 4.591 4.170 0.000 0.000 0.292 233 I C -0.114 176.066 176.117 0.105 0.000 1.040 233 I CA -0.503 60.832 61.300 0.058 0.000 1.068 233 I CB 2.030 40.030 38.000 -0.000 0.000 1.251 233 I HN 0.681 nan 8.210 nan 0.000 0.424 234 K N 5.519 125.990 120.400 0.118 0.000 2.259 234 K HA 0.699 5.019 4.320 0.000 0.000 0.252 234 K C -1.865 174.805 176.600 0.116 0.000 0.936 234 K CA -0.725 55.623 56.287 0.101 0.000 0.810 234 K CB 2.318 34.857 32.500 0.065 0.000 1.143 234 K HN 0.458 nan 8.250 nan 0.000 0.427 235 L N 2.911 124.192 121.223 0.096 0.000 2.381 235 L HA 0.407 4.747 4.340 0.000 0.000 0.274 235 L C -1.152 175.757 176.870 0.066 0.000 0.988 235 L CA -0.146 54.747 54.840 0.089 0.000 0.824 235 L CB 1.763 43.877 42.059 0.093 0.000 1.263 235 L HN 0.759 nan 8.230 nan 0.000 0.410 236 E N 5.135 125.370 120.200 0.059 0.000 2.134 236 E HA 0.492 4.842 4.350 0.000 0.000 0.278 236 E C -1.491 175.149 176.600 0.067 0.000 0.959 236 E CA -0.540 55.895 56.400 0.060 0.000 0.783 236 E CB 0.947 30.675 29.700 0.047 0.000 1.095 236 E HN 0.695 nan 8.360 nan 0.000 0.399 237 L N 4.252 125.516 121.223 0.069 0.000 2.331 237 L HA 0.548 4.888 4.340 0.000 0.000 0.275 237 L C 0.696 177.602 176.870 0.060 0.000 1.022 237 L CA -0.941 53.930 54.840 0.051 0.000 0.812 237 L CB 1.588 43.658 42.059 0.019 0.000 1.257 237 L HN 0.537 nan 8.230 nan 0.000 0.435 238 R N 0.000 120.512 120.500 0.019 0.000 2.786 238 R HA 0.000 4.340 4.340 0.000 0.000 0.208 238 R CA 0.000 56.053 56.100 -0.078 0.000 0.921 238 R CB 0.000 30.269 30.300 -0.052 0.000 0.687 238 R HN 0.000 nan 8.270 nan 0.000 0.535