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 3q08_1_H DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.655 176.600 0.092 0.000 0.988 8 K CA 0.000 56.314 56.287 0.046 0.000 0.838 8 K CB 0.000 32.516 32.500 0.026 0.000 1.064 9 I N 3.428 124.051 120.570 0.088 0.000 2.540 9 I HA 0.186 4.356 4.170 0.001 0.000 0.280 9 I C -0.811 175.339 176.117 0.055 0.000 1.083 9 I CA -0.430 60.938 61.300 0.113 0.000 1.080 9 I CB 1.825 39.878 38.000 0.088 0.000 1.205 9 I HN 0.417 nan 8.210 nan 0.000 0.459 10 E N 5.418 125.654 120.200 0.059 0.000 2.146 10 E HA 0.250 4.601 4.350 0.001 0.000 0.282 10 E C 0.861 177.469 176.600 0.014 0.000 0.989 10 E CA -0.453 55.965 56.400 0.029 0.000 0.799 10 E CB 2.103 31.822 29.700 0.031 0.000 1.088 10 E HN 0.471 nan 8.360 nan 0.000 0.397 11 R N 3.157 123.653 120.500 -0.008 0.000 2.159 11 R HA -0.243 4.098 4.340 0.001 0.000 0.252 11 R C 1.887 178.181 176.300 -0.011 0.000 1.144 11 R CA 2.356 58.443 56.100 -0.022 0.000 0.961 11 R CB -0.524 29.760 30.300 -0.027 0.000 0.877 11 R HN 0.703 nan 8.270 nan 0.000 0.444 12 G N -1.461 107.341 108.800 0.002 0.000 2.432 12 G HA2 -0.220 3.741 3.960 0.001 0.000 0.219 12 G HA3 -0.220 3.741 3.960 0.001 0.000 0.219 12 G C 1.209 176.118 174.900 0.015 0.000 1.135 12 G CA 1.254 46.359 45.100 0.008 0.000 0.767 12 G HN 0.425 nan 8.290 nan 0.000 0.550 13 T N 0.569 115.139 114.554 0.028 0.000 2.837 13 T HA 0.072 4.423 4.350 0.001 0.000 0.248 13 T C 2.275 177.007 174.700 0.053 0.000 1.033 13 T CA 0.547 62.677 62.100 0.049 0.000 1.150 13 T CB -0.144 68.768 68.868 0.074 0.000 0.865 13 T HN 0.168 nan 8.240 nan 0.000 0.425 14 I N 0.937 121.532 120.570 0.042 0.000 2.335 14 I HA -0.087 4.083 4.170 0.001 0.000 0.251 14 I C 1.328 177.403 176.117 -0.069 0.000 1.129 14 I CA 1.291 62.568 61.300 -0.039 0.000 1.402 14 I CB 0.007 37.901 38.000 -0.176 0.000 1.069 14 I HN 0.205 nan 8.210 nan 0.000 0.424 15 L N -0.203 120.992 121.223 -0.047 0.000 2.645 15 L HA 0.001 4.341 4.340 0.001 0.000 0.235 15 L C 1.279 178.122 176.870 -0.044 0.000 1.150 15 L CA 0.286 55.094 54.840 -0.054 0.000 0.911 15 L CB -0.270 41.763 42.059 -0.044 0.000 1.077 15 L HN 0.139 nan 8.230 nan 0.000 0.438 16 T N -2.105 112.435 114.554 -0.023 0.000 3.016 16 T HA 0.151 4.501 4.350 0.001 0.000 0.271 16 T C 0.484 175.184 174.700 -0.001 0.000 0.968 16 T CA -0.029 62.066 62.100 -0.008 0.000 0.891 16 T CB 0.669 69.543 68.868 0.010 0.000 1.149 16 T HN 0.175 nan 8.240 nan 0.000 0.524 17 Q N 1.927 121.730 119.800 0.005 0.000 2.266 17 Q HA 0.430 4.770 4.340 0.001 0.000 0.261 17 Q C -2.571 173.429 176.000 0.001 0.000 0.985 17 Q CA -2.336 53.484 55.803 0.029 0.000 0.873 17 Q CB 2.160 30.961 28.738 0.104 0.000 1.306 17 Q HN 0.140 nan 8.270 nan 0.000 0.447 18 P HA 0.162 nan 4.420 nan 0.000 0.278 18 P C -0.083 177.199 177.300 -0.029 0.000 1.266 18 P CA 0.050 63.134 63.100 -0.027 0.000 0.807 18 P CB 0.709 32.394 31.700 -0.025 0.000 1.094 19 G N -1.038 107.706 108.800 -0.092 0.000 2.160 19 G HA2 -0.148 3.813 3.960 0.001 0.000 0.244 19 G HA3 -0.148 3.813 3.960 0.001 0.000 0.244 19 G C -0.308 174.448 174.900 -0.240 0.000 1.022 19 G CA -0.114 44.892 45.100 -0.157 0.000 0.741 19 G HN 0.505 nan 8.290 nan 0.000 0.508 20 V N 0.841 120.606 119.914 -0.248 0.000 2.370 20 V HA 0.632 4.752 4.120 0.001 0.000 0.283 20 V C 0.234 176.201 176.094 -0.211 0.000 1.023 20 V CA -0.912 61.259 62.300 -0.215 0.000 0.857 20 V CB 1.077 32.818 31.823 -0.138 0.000 0.985 20 V HN 0.222 nan 8.190 nan 0.000 0.443 21 F N 2.881 122.869 119.950 0.063 0.000 2.427 21 F HA 0.613 5.140 4.527 0.001 0.000 0.352 21 F C 1.052 176.871 175.800 0.033 0.000 1.100 21 F CA -0.124 57.923 58.000 0.080 0.000 1.191 21 F CB 1.148 40.174 39.000 0.043 0.000 1.128 21 F HN 0.527 nan 8.300 nan 0.000 0.533 22 G N 2.178 111.082 108.800 0.173 0.000 2.416 22 G HA2 0.581 4.542 3.960 0.001 0.000 0.324 22 G HA3 0.581 4.542 3.960 0.001 0.000 0.324 22 G C -1.743 173.082 174.900 -0.126 0.000 1.194 22 G CA -0.625 44.334 45.100 -0.234 0.000 0.922 22 G HN 0.481 nan 8.290 nan 0.000 0.467 23 V N 2.905 122.690 119.914 -0.216 0.000 2.380 23 V HA 0.385 4.505 4.120 0.001 0.000 0.286 23 V C -0.982 175.042 176.094 -0.117 0.000 1.015 23 V CA -0.631 61.639 62.300 -0.050 0.000 0.834 23 V CB 0.771 32.590 31.823 -0.007 0.000 1.009 23 V HN 0.626 nan 8.190 nan 0.000 0.428 24 F N 2.547 122.502 119.950 0.009 0.000 2.410 24 F HA 0.647 5.174 4.527 0.001 0.000 0.349 24 F C 0.689 176.557 175.800 0.115 0.000 1.117 24 F CA -0.326 57.739 58.000 0.109 0.000 1.104 24 F CB 2.020 41.044 39.000 0.040 0.000 1.122 24 F HN 0.327 nan 8.300 nan 0.000 0.483 25 T N 4.089 118.868 114.554 0.374 0.000 3.066 25 T HA 0.342 4.693 4.350 0.001 0.000 0.318 25 T C -0.478 174.380 174.700 0.263 0.000 0.979 25 T CA -0.735 61.488 62.100 0.206 0.000 1.025 25 T CB 0.708 69.704 68.868 0.213 0.000 1.002 25 T HN 0.171 nan 8.240 nan 0.000 0.453 26 M N 3.532 123.173 119.600 0.068 0.000 2.146 26 M HA 0.534 5.014 4.480 0.001 0.000 0.357 26 M C -0.705 175.513 176.300 -0.137 0.000 1.261 26 M CA -0.831 54.514 55.300 0.075 0.000 1.106 26 M CB -0.469 32.127 32.600 -0.006 0.000 1.612 26 M HN 0.454 nan 8.290 nan 0.000 0.470 27 F N 1.944 121.739 119.950 -0.259 0.000 2.492 27 F HA 0.592 5.119 4.527 0.001 0.000 0.327 27 F C 0.351 175.938 175.800 -0.355 0.000 1.079 27 F CA -0.694 57.091 58.000 -0.358 0.000 0.967 27 F CB 1.540 40.059 39.000 -0.803 0.000 1.169 27 F HN 0.353 nan 8.300 nan 0.000 0.472 28 K N 4.239 124.698 120.400 0.097 0.000 2.502 28 K HA 0.443 4.763 4.320 0.001 0.000 0.254 28 K C -1.207 175.458 176.600 0.107 0.000 0.947 28 K CA -0.558 55.737 56.287 0.013 0.000 0.834 28 K CB 1.072 33.447 32.500 -0.208 0.000 1.112 28 K HN 0.675 nan 8.250 nan 0.000 0.427 29 L N 4.796 126.072 121.223 0.088 0.000 2.559 29 L HA 0.082 4.422 4.340 0.001 0.000 0.274 29 L C 0.914 177.849 176.870 0.108 0.000 1.205 29 L CA 0.316 55.189 54.840 0.054 0.000 0.907 29 L CB 0.156 42.195 42.059 -0.033 0.000 1.153 29 L HN 0.510 nan 8.230 nan 0.000 0.490 30 R N 4.576 125.157 120.500 0.134 0.000 2.582 30 R HA 0.120 4.461 4.340 0.001 0.000 0.271 30 R C -1.361 175.054 176.300 0.193 0.000 1.078 30 R CA -1.547 54.647 56.100 0.156 0.000 1.127 30 R CB 0.328 30.717 30.300 0.149 0.000 1.038 30 R HN 0.390 nan 8.270 nan 0.000 0.500 31 P HA -0.236 nan 4.420 nan 0.000 0.216 31 P C 0.508 177.906 177.300 0.164 0.000 1.157 31 P CA 1.514 64.701 63.100 0.146 0.000 0.880 31 P CB -0.049 31.712 31.700 0.101 0.000 0.791 32 D N -1.512 118.978 120.400 0.150 0.000 2.411 32 D HA -0.208 4.433 4.640 0.001 0.000 0.226 32 D C 1.838 178.254 176.300 0.192 0.000 0.988 32 D CA 0.394 54.475 54.000 0.134 0.000 0.938 32 D CB -1.350 39.511 40.800 0.102 0.000 0.883 32 D HN 0.447 nan 8.370 nan 0.000 0.525 33 W N 1.959 123.285 121.300 0.043 0.000 2.363 33 W HA -0.155 4.505 4.660 0.001 0.000 0.296 33 W C 0.709 177.245 176.519 0.028 0.000 1.212 33 W CA 0.771 58.140 57.345 0.040 0.000 1.260 33 W CB -0.108 29.389 29.460 0.062 0.000 1.131 33 W HN -0.088 nan 8.180 nan 0.000 0.530 34 N N 0.928 119.625 118.700 -0.005 0.000 2.573 34 N HA -0.100 4.640 4.740 0.001 0.000 0.187 34 N C 0.990 176.416 175.510 -0.141 0.000 1.107 34 N CA 1.120 54.082 53.050 -0.147 0.000 0.918 34 N CB -0.284 38.190 38.487 -0.023 0.000 0.966 34 N HN 0.370 nan 8.380 nan 0.000 0.448 35 K N 0.044 120.392 120.400 -0.087 0.000 2.374 35 K HA 0.202 4.522 4.320 0.001 0.000 0.202 35 K C -0.118 176.433 176.600 -0.081 0.000 1.040 35 K CA -0.110 56.138 56.287 -0.065 0.000 1.085 35 K CB 1.248 33.741 32.500 -0.012 0.000 0.873 35 K HN -0.121 nan 8.250 nan 0.000 0.539 36 V N 3.993 123.824 119.914 -0.138 0.000 2.637 36 V HA 0.050 4.171 4.120 0.001 0.000 0.296 36 V C -2.190 173.781 176.094 -0.205 0.000 1.046 36 V CA -1.525 60.683 62.300 -0.154 0.000 1.066 36 V CB 0.531 32.254 31.823 -0.167 0.000 0.968 36 V HN 0.093 nan 8.190 nan 0.000 0.483 37 P HA -0.023 nan 4.420 nan 0.000 0.263 37 P C -0.224 176.983 177.300 -0.156 0.000 1.195 37 P CA 0.166 63.194 63.100 -0.121 0.000 0.762 37 P CB 0.365 32.019 31.700 -0.077 0.000 0.799 38 V N 3.408 123.233 119.914 -0.149 0.000 2.382 38 V HA 0.276 4.397 4.120 0.001 0.000 0.250 38 V C 0.833 176.867 176.094 -0.100 0.000 1.069 38 V CA 1.725 63.938 62.300 -0.145 0.000 1.130 38 V CB -1.340 30.410 31.823 -0.122 0.000 1.165 38 V HN 0.844 nan 8.190 nan 0.000 0.483 39 A N 4.202 126.965 122.820 -0.096 0.000 3.556 39 A HA -0.013 4.307 4.320 0.001 0.000 0.182 39 A C 1.533 179.086 177.584 -0.052 0.000 1.301 39 A CA 0.528 52.529 52.037 -0.061 0.000 1.202 39 A CB -0.818 18.152 19.000 -0.051 0.000 0.862 39 A HN 0.573 nan 8.150 nan 0.000 0.409 40 E N 0.351 120.514 120.200 -0.062 0.000 2.077 40 E HA -0.133 4.218 4.350 0.001 0.000 0.193 40 E C 2.110 178.691 176.600 -0.032 0.000 0.989 40 E CA 1.357 57.735 56.400 -0.038 0.000 0.800 40 E CB -0.060 29.616 29.700 -0.039 0.000 0.746 40 E HN 0.526 nan 8.360 nan 0.000 0.452 41 R N 0.210 120.633 120.500 -0.128 0.000 2.091 41 R HA -0.097 4.244 4.340 0.001 0.000 0.238 41 R C 2.200 178.489 176.300 -0.019 0.000 1.136 41 R CA 1.300 57.296 56.100 -0.174 0.000 0.959 41 R CB 0.066 30.074 30.300 -0.487 0.000 0.856 41 R HN -0.054 nan 8.270 nan 0.000 0.437 42 K N -0.694 119.679 120.400 -0.044 0.000 2.288 42 K HA 0.014 4.335 4.320 0.001 0.000 0.201 42 K C 1.824 178.428 176.600 0.006 0.000 1.048 42 K CA 1.099 57.376 56.287 -0.016 0.000 0.956 42 K CB -0.019 32.462 32.500 -0.032 0.000 0.746 42 K HN 0.309 nan 8.250 nan 0.000 0.461 43 G N 0.682 109.488 108.800 0.009 0.000 2.650 43 G HA2 -0.059 3.901 3.960 0.001 0.000 0.214 43 G HA3 -0.059 3.901 3.960 0.001 0.000 0.214 43 G C 1.550 176.472 174.900 0.037 0.000 1.136 43 G CA 0.665 45.775 45.100 0.017 0.000 0.789 43 G HN 0.291 nan 8.290 nan 0.000 0.536 44 A N 1.142 124.005 122.820 0.071 0.000 1.969 44 A HA 0.319 4.640 4.320 0.001 0.000 0.218 44 A C 2.741 180.360 177.584 0.058 0.000 1.169 44 A CA 1.948 54.044 52.037 0.098 0.000 0.635 44 A CB -0.546 18.594 19.000 0.233 0.000 0.810 44 A HN 0.580 nan 8.150 nan 0.000 0.445 45 A N -0.121 122.726 122.820 0.045 0.000 1.858 45 A HA -0.146 4.174 4.320 0.001 0.000 0.216 45 A C 1.980 179.577 177.584 0.022 0.000 1.190 45 A CA 2.049 54.096 52.037 0.017 0.000 0.617 45 A CB -0.552 18.448 19.000 0.000 0.000 0.827 45 A HN 0.516 nan 8.150 nan 0.000 0.443 46 E N 0.052 120.265 120.200 0.021 0.000 2.110 46 E HA -0.213 4.137 4.350 0.001 0.000 0.193 46 E C 1.934 178.555 176.600 0.035 0.000 0.988 46 E CA 1.622 58.036 56.400 0.023 0.000 0.804 46 E CB -0.245 29.464 29.700 0.016 0.000 0.745 46 E HN 0.706 nan 8.360 nan 0.000 0.458 47 E N -0.464 119.758 120.200 0.036 0.000 2.058 47 E HA -0.199 4.151 4.350 0.001 0.000 0.194 47 E C 2.003 178.643 176.600 0.068 0.000 0.997 47 E CA 1.748 58.172 56.400 0.040 0.000 0.801 47 E CB -0.005 29.709 29.700 0.022 0.000 0.746 47 E HN 0.210 nan 8.360 nan 0.000 0.450 48 V N 1.585 121.552 119.914 0.089 0.000 2.287 48 V HA -0.297 3.823 4.120 0.001 0.000 0.248 48 V C 2.573 178.757 176.094 0.150 0.000 1.053 48 V CA 2.258 64.655 62.300 0.161 0.000 1.027 48 V CB -0.645 31.289 31.823 0.185 0.000 0.646 48 V HN 0.310 nan 8.190 nan 0.000 0.447 49 K N -0.035 120.420 120.400 0.092 0.000 2.044 49 K HA -0.255 4.066 4.320 0.001 0.000 0.210 49 K C 2.309 178.961 176.600 0.086 0.000 1.049 49 K CA 1.762 58.092 56.287 0.072 0.000 0.927 49 K CB -0.141 32.382 32.500 0.038 0.000 0.713 49 K HN 0.374 nan 8.250 nan 0.000 0.443 50 K N 0.393 120.842 120.400 0.081 0.000 2.097 50 K HA -0.140 4.181 4.320 0.001 0.000 0.205 50 K C 2.162 178.837 176.600 0.125 0.000 1.050 50 K CA 0.864 57.200 56.287 0.081 0.000 0.938 50 K CB -0.183 32.351 32.500 0.058 0.000 0.718 50 K HN 0.114 nan 8.250 nan 0.000 0.442 51 L N 1.746 123.067 121.223 0.162 0.000 2.046 51 L HA -0.154 4.187 4.340 0.001 0.000 0.208 51 L C 1.984 179.099 176.870 0.408 0.000 1.077 51 L CA 1.423 56.417 54.840 0.256 0.000 0.747 51 L CB -0.240 41.934 42.059 0.192 0.000 0.896 51 L HN 0.115 nan 8.230 nan 0.000 0.432 52 I N -0.650 120.118 120.570 0.331 0.000 2.179 52 I HA -0.312 3.859 4.170 0.001 0.000 0.242 52 I C 2.380 178.590 176.117 0.153 0.000 1.088 52 I CA 1.550 62.991 61.300 0.234 0.000 1.357 52 I CB -0.370 37.710 38.000 0.132 0.000 1.051 52 I HN 0.334 nan 8.210 nan 0.000 0.409 53 E N 0.703 120.973 120.200 0.117 0.000 2.085 53 E HA -0.299 4.051 4.350 0.001 0.000 0.194 53 E C 2.161 178.803 176.600 0.070 0.000 0.994 53 E CA 1.278 57.721 56.400 0.072 0.000 0.801 53 E CB -0.140 29.591 29.700 0.052 0.000 0.743 53 E HN 0.353 nan 8.360 nan 0.000 0.453 54 K N 0.457 120.918 120.400 0.101 0.000 2.063 54 K HA -0.176 4.145 4.320 0.001 0.000 0.208 54 K C 1.050 177.613 176.600 -0.061 0.000 1.048 54 K CA 1.414 57.716 56.287 0.025 0.000 0.928 54 K CB -0.056 32.479 32.500 0.059 0.000 0.713 54 K HN 0.207 nan 8.250 nan 0.000 0.442 55 H N 0.144 119.266 119.070 0.087 0.000 2.567 55 H HA 0.158 4.714 4.556 0.001 0.000 0.294 55 H C 1.027 176.348 175.328 -0.012 0.000 1.050 55 H CA -0.024 56.060 56.048 0.060 0.000 1.168 55 H CB 0.487 30.328 29.762 0.132 0.000 1.422 55 H HN 0.163 nan 8.280 nan 0.000 0.562 56 K N 0.288 120.722 120.400 0.057 0.000 2.071 56 K HA -0.208 4.113 4.320 0.001 0.000 0.217 56 K C 0.662 177.274 176.600 0.020 0.000 1.054 56 K CA 1.932 58.232 56.287 0.020 0.000 0.937 56 K CB 0.061 32.569 32.500 0.013 0.000 0.719 56 K HN 0.350 nan 8.250 nan 0.000 0.454 57 D N -0.741 119.675 120.400 0.028 0.000 2.339 57 D HA 0.027 4.667 4.640 0.001 0.000 0.217 57 D C 0.970 177.310 176.300 0.067 0.000 1.050 57 D CA 0.338 54.361 54.000 0.039 0.000 0.856 57 D CB 0.213 41.026 40.800 0.021 0.000 0.922 57 D HN 0.213 nan 8.370 nan 0.000 0.518 58 N N -0.249 118.498 118.700 0.079 0.000 2.606 58 N HA 0.033 4.774 4.740 0.001 0.000 0.208 58 N C 0.617 176.173 175.510 0.076 0.000 1.046 58 N CA 0.402 53.520 53.050 0.114 0.000 0.891 58 N CB 1.553 40.154 38.487 0.189 0.000 1.344 58 N HN 0.078 nan 8.380 nan 0.000 0.437 59 V N -0.717 119.196 119.914 -0.002 0.000 2.971 59 V HA 0.576 4.697 4.120 0.001 0.000 0.309 59 V C -0.957 175.020 176.094 -0.196 0.000 1.130 59 V CA -1.224 61.001 62.300 -0.125 0.000 0.964 59 V CB 2.428 34.116 31.823 -0.226 0.000 1.029 59 V HN -0.038 nan 8.190 nan 0.000 0.427 60 L N 4.078 125.180 121.223 -0.203 0.000 2.292 60 L HA 0.766 5.107 4.340 0.001 0.000 0.284 60 L C -0.353 176.357 176.870 -0.267 0.000 1.065 60 L CA 0.205 54.926 54.840 -0.198 0.000 0.806 60 L CB 1.463 43.428 42.059 -0.158 0.000 1.175 60 L HN 0.709 nan 8.230 nan 0.000 0.431 61 V N 4.306 124.061 119.914 -0.267 0.000 2.459 61 V HA 0.535 4.655 4.120 0.001 0.000 0.295 61 V C -0.738 175.261 176.094 -0.157 0.000 1.029 61 V CA -0.755 61.393 62.300 -0.253 0.000 0.874 61 V CB 1.703 33.325 31.823 -0.336 0.000 0.985 61 V HN 0.711 nan 8.190 nan 0.000 0.438 62 D N 3.475 123.795 120.400 -0.133 0.000 2.646 62 D HA 0.590 5.231 4.640 0.001 0.000 0.245 62 D C -1.308 174.688 176.300 -0.507 0.000 1.099 62 D CA -0.375 53.433 54.000 -0.319 0.000 0.849 62 D CB 3.107 43.744 40.800 -0.271 0.000 1.448 62 D HN 0.308 nan 8.370 nan 0.000 0.489 63 L N 2.819 123.543 121.223 -0.832 0.000 2.409 63 L HA 0.435 4.775 4.340 0.001 0.000 0.272 63 L C -1.888 174.413 176.870 -0.949 0.000 0.980 63 L CA -0.551 53.735 54.840 -0.923 0.000 0.826 63 L CB 1.246 42.800 42.059 -0.841 0.000 1.268 63 L HN 0.276 nan 8.230 nan 0.000 0.407 64 Y N 4.439 124.416 120.300 -0.538 0.000 2.485 64 Y HA 0.630 5.181 4.550 0.001 0.000 0.345 64 Y C -0.601 175.211 175.900 -0.146 0.000 0.998 64 Y CA -1.011 56.858 58.100 -0.385 0.000 1.059 64 Y CB 1.948 40.004 38.460 -0.674 0.000 1.234 64 Y HN 0.500 nan 8.280 nan 0.000 0.461 65 L N 2.666 124.002 121.223 0.188 0.000 2.264 65 L HA 0.453 4.793 4.340 0.001 0.000 0.289 65 L C 0.658 177.681 176.870 0.255 0.000 1.044 65 L CA 0.274 55.239 54.840 0.209 0.000 0.807 65 L CB 0.912 43.077 42.059 0.177 0.000 1.192 65 L HN 0.897 nan 8.230 nan 0.000 0.425 66 T N 0.525 115.237 114.554 0.264 0.000 3.003 66 T HA 0.199 4.550 4.350 0.001 0.000 0.261 66 T C 0.906 175.697 174.700 0.151 0.000 1.003 66 T CA -0.354 61.879 62.100 0.223 0.000 0.917 66 T CB -0.184 68.830 68.868 0.244 0.000 1.084 66 T HN 0.491 nan 8.240 nan 0.000 0.522 67 R N 1.415 122.006 120.500 0.152 0.000 2.504 67 R HA 0.359 4.700 4.340 0.001 0.000 0.291 67 R C 1.488 177.843 176.300 0.091 0.000 0.974 67 R CA 1.665 57.833 56.100 0.113 0.000 1.077 67 R CB -0.568 29.808 30.300 0.127 0.000 0.926 67 R HN 0.511 nan 8.270 nan 0.000 0.407 68 G N 3.194 112.034 108.800 0.066 0.000 2.195 68 G HA2 -0.260 3.701 3.960 0.001 0.000 0.246 68 G HA3 -0.260 3.701 3.960 0.001 0.000 0.246 68 G C 0.387 175.318 174.900 0.051 0.000 0.984 68 G CA 0.270 45.404 45.100 0.056 0.000 0.633 68 G HN 0.572 nan 8.290 nan 0.000 0.525 69 L N -0.646 120.611 121.223 0.057 0.000 2.920 69 L HA 0.430 4.770 4.340 0.001 0.000 0.257 69 L C 0.096 176.978 176.870 0.021 0.000 1.150 69 L CA 0.117 54.984 54.840 0.045 0.000 0.959 69 L CB 0.544 42.647 42.059 0.074 0.000 1.321 69 L HN 0.037 nan 8.230 nan 0.000 0.555 70 E N -0.732 119.477 120.200 0.016 0.000 2.331 70 E HA 0.288 4.638 4.350 0.001 0.000 0.275 70 E C 0.094 176.667 176.600 -0.045 0.000 0.895 70 E CA -0.166 56.224 56.400 -0.017 0.000 0.753 70 E CB 2.167 31.858 29.700 -0.016 0.000 1.216 70 E HN -0.182 nan 8.360 nan 0.000 0.434 71 T N 0.849 115.362 114.554 -0.069 0.000 2.812 71 T HA -0.055 4.296 4.350 0.001 0.000 0.264 71 T C 0.866 175.446 174.700 -0.199 0.000 1.042 71 T CA 1.135 63.174 62.100 -0.101 0.000 1.140 71 T CB -0.016 68.804 68.868 -0.080 0.000 0.870 71 T HN 0.345 nan 8.240 nan 0.000 0.445 72 N N 1.274 119.845 118.700 -0.215 0.000 2.321 72 N HA 0.232 4.972 4.740 0.001 0.000 0.242 72 N C -0.798 174.531 175.510 -0.301 0.000 1.141 72 N CA -0.349 52.465 53.050 -0.393 0.000 0.864 72 N CB 0.601 38.935 38.487 -0.254 0.000 1.100 72 N HN 0.290 nan 8.380 nan 0.000 0.510 73 S N -1.896 113.699 115.700 -0.175 0.000 2.547 73 S HA 0.332 4.802 4.470 0.001 0.000 0.270 73 S C -0.555 174.033 174.600 -0.019 0.000 1.150 73 S CA -0.874 57.267 58.200 -0.099 0.000 0.850 73 S CB 2.085 65.274 63.200 -0.018 0.000 1.118 73 S HN -0.150 nan 8.310 nan 0.000 0.461 74 D N 0.127 120.530 120.400 0.005 0.000 2.380 74 D HA 0.309 4.950 4.640 0.001 0.000 0.212 74 D C 0.218 176.701 176.300 0.305 0.000 1.021 74 D CA 1.104 55.194 54.000 0.150 0.000 0.884 74 D CB 0.280 41.206 40.800 0.209 0.000 1.001 74 D HN 0.604 nan 8.370 nan 0.000 0.506 75 F N -0.170 119.882 119.950 0.170 0.000 2.741 75 F HA 0.597 5.124 4.527 0.001 0.000 0.313 75 F C -1.671 174.333 175.800 0.340 0.000 1.153 75 F CA -1.843 56.249 58.000 0.155 0.000 0.931 75 F CB 0.921 39.896 39.000 -0.041 0.000 1.335 75 F HN -0.206 nan 8.300 nan 0.000 0.460 76 F N -0.318 119.785 119.950 0.256 0.000 2.654 76 F HA 0.821 5.348 4.527 0.001 0.000 0.308 76 F C -2.331 173.636 175.800 0.279 0.000 1.108 76 F CA -1.874 56.286 58.000 0.266 0.000 0.957 76 F CB 1.310 40.442 39.000 0.220 0.000 1.309 76 F HN 0.486 nan 8.300 nan 0.000 0.446 77 F N 1.908 122.086 119.950 0.381 0.000 2.425 77 F HA 0.615 5.143 4.527 0.001 0.000 0.331 77 F C 0.280 176.177 175.800 0.163 0.000 1.085 77 F CA -0.665 57.423 58.000 0.147 0.000 1.028 77 F CB 1.777 40.824 39.000 0.078 0.000 1.177 77 F HN 0.606 nan 8.300 nan 0.000 0.487 78 R N 3.922 124.546 120.500 0.206 0.000 2.288 78 R HA 0.462 4.803 4.340 0.001 0.000 0.326 78 R C -1.565 174.599 176.300 -0.227 0.000 0.959 78 R CA -0.563 55.400 56.100 -0.230 0.000 0.834 78 R CB 0.379 30.501 30.300 -0.297 0.000 1.157 78 R HN 0.473 nan 8.270 nan 0.000 0.470 79 I N 3.720 124.122 120.570 -0.279 0.000 2.336 79 I HA 0.269 4.439 4.170 0.001 0.000 0.292 79 I C -0.298 175.673 176.117 -0.244 0.000 0.991 79 I CA -0.922 60.239 61.300 -0.232 0.000 1.227 79 I CB 1.298 39.203 38.000 -0.158 0.000 1.366 79 I HN 0.611 nan 8.210 nan 0.000 0.466 80 N N 4.141 122.717 118.700 -0.208 0.000 2.399 80 N HA 0.768 5.508 4.740 0.001 0.000 0.295 80 N C -0.696 174.722 175.510 -0.154 0.000 1.048 80 N CA -0.360 52.598 53.050 -0.153 0.000 0.886 80 N CB 2.218 40.619 38.487 -0.143 0.000 1.185 80 N HN 0.795 nan 8.380 nan 0.000 0.487 81 A N 1.054 123.821 122.820 -0.089 0.000 2.556 81 A HA 0.438 4.759 4.320 0.001 0.000 0.294 81 A C -1.059 176.513 177.584 -0.020 0.000 1.091 81 A CA -0.536 51.471 52.037 -0.050 0.000 0.704 81 A CB 0.550 19.590 19.000 0.066 0.000 1.300 81 A HN 0.747 nan 8.150 nan 0.000 0.406 82 Y N -0.085 120.316 120.300 0.169 0.000 2.510 82 Y HA 0.194 4.745 4.550 0.001 0.000 0.273 82 Y C 0.453 176.553 175.900 0.333 0.000 1.119 82 Y CA 0.867 59.082 58.100 0.191 0.000 1.286 82 Y CB 0.602 39.124 38.460 0.103 0.000 1.061 82 Y HN 0.668 nan 8.280 nan 0.000 0.542 83 D N -0.626 120.011 120.400 0.394 0.000 2.549 83 D HA 0.175 4.815 4.640 0.001 0.000 0.251 83 D C 0.500 176.814 176.300 0.023 0.000 1.153 83 D CA -0.298 53.837 54.000 0.226 0.000 0.861 83 D CB 1.432 42.323 40.800 0.151 0.000 1.207 83 D HN -0.019 nan 8.370 nan 0.000 0.543 84 L N 4.513 125.521 121.223 -0.357 0.000 2.083 84 L HA 0.035 4.375 4.340 0.001 0.000 0.209 84 L C 2.041 178.800 176.870 -0.185 0.000 1.083 84 L CA 2.282 56.848 54.840 -0.457 0.000 0.752 84 L CB -0.433 41.106 42.059 -0.867 0.000 0.899 84 L HN 0.566 nan 8.230 nan 0.000 0.433 85 A N -0.569 122.169 122.820 -0.137 0.000 1.997 85 A HA -0.300 4.021 4.320 0.001 0.000 0.221 85 A C 2.349 179.933 177.584 0.000 0.000 1.172 85 A CA 2.288 54.292 52.037 -0.054 0.000 0.645 85 A CB -0.564 18.418 19.000 -0.031 0.000 0.813 85 A HN 0.566 nan 8.150 nan 0.000 0.454 86 K N -0.876 119.541 120.400 0.028 0.000 2.167 86 K HA 0.137 4.458 4.320 0.001 0.000 0.203 86 K C 2.296 178.943 176.600 0.078 0.000 1.052 86 K CA 0.743 57.078 56.287 0.080 0.000 0.956 86 K CB -0.197 32.367 32.500 0.107 0.000 0.735 86 K HN 0.447 nan 8.250 nan 0.000 0.451 87 A N 1.503 124.344 122.820 0.036 0.000 1.898 87 A HA -0.243 4.077 4.320 0.001 0.000 0.216 87 A C 2.148 179.756 177.584 0.040 0.000 1.181 87 A CA 1.464 53.519 52.037 0.031 0.000 0.620 87 A CB -0.504 18.497 19.000 0.001 0.000 0.819 87 A HN 0.343 nan 8.150 nan 0.000 0.442 88 Q N -0.630 119.174 119.800 0.007 0.000 2.061 88 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 88 Q C 2.033 178.039 176.000 0.009 0.000 0.984 88 Q CA 2.434 58.238 55.803 0.001 0.000 0.846 88 Q CB -0.424 28.303 28.738 -0.019 0.000 0.902 88 Q HN 0.565 nan 8.270 nan 0.000 0.421 89 T N 0.624 115.197 114.554 0.032 0.000 2.652 89 T HA -0.187 4.163 4.350 0.001 0.000 0.267 89 T C 1.286 175.968 174.700 -0.028 0.000 1.039 89 T CA 1.409 63.535 62.100 0.042 0.000 1.153 89 T CB -0.593 68.343 68.868 0.114 0.000 0.863 89 T HN 0.402 nan 8.240 nan 0.000 0.428 90 F N 1.598 121.419 119.950 -0.216 0.000 2.087 90 F HA -0.204 4.323 4.527 0.001 0.000 0.299 90 F C 2.141 177.781 175.800 -0.266 0.000 1.100 90 F CA 1.420 59.147 58.000 -0.455 0.000 1.226 90 F CB -0.307 38.405 39.000 -0.480 0.000 0.983 90 F HN 0.023 nan 8.300 nan 0.000 0.479 91 M N -0.218 119.266 119.600 -0.193 0.000 2.132 91 M HA -0.127 4.353 4.480 0.001 0.000 0.263 91 M C 2.348 178.576 176.300 -0.119 0.000 1.065 91 M CA 1.454 56.648 55.300 -0.176 0.000 1.122 91 M CB -1.376 31.233 32.600 0.015 0.000 1.365 91 M HN 0.127 nan 8.290 nan 0.000 0.411 92 R N 0.386 120.832 120.500 -0.090 0.000 2.083 92 R HA -0.158 4.183 4.340 0.001 0.000 0.237 92 R C 2.058 178.290 176.300 -0.113 0.000 1.137 92 R CA 1.683 57.748 56.100 -0.059 0.000 0.951 92 R CB -0.097 30.181 30.300 -0.037 0.000 0.851 92 R HN 0.460 nan 8.270 nan 0.000 0.434 93 E N -0.796 119.294 120.200 -0.183 0.000 2.204 93 E HA -0.216 4.134 4.350 0.001 0.000 0.195 93 E C 1.650 178.083 176.600 -0.277 0.000 0.990 93 E CA 0.989 57.270 56.400 -0.199 0.000 0.821 93 E CB -0.116 29.482 29.700 -0.170 0.000 0.750 93 E HN 0.333 nan 8.360 nan 0.000 0.477 94 F N 1.645 121.251 119.950 -0.573 0.000 2.259 94 F HA -0.047 4.480 4.527 0.001 0.000 0.298 94 F C 1.943 177.570 175.800 -0.287 0.000 1.088 94 F CA 1.055 58.730 58.000 -0.542 0.000 1.358 94 F CB 0.157 38.669 39.000 -0.814 0.000 1.040 94 F HN -0.238 nan 8.300 nan 0.000 0.505 95 R N -0.342 120.002 120.500 -0.260 0.000 2.316 95 R HA 0.021 4.362 4.340 0.001 0.000 0.202 95 R C 1.629 177.780 176.300 -0.248 0.000 1.029 95 R CA 0.881 56.837 56.100 -0.240 0.000 1.018 95 R CB -0.314 30.005 30.300 0.032 0.000 0.888 95 R HN 0.222 nan 8.270 nan 0.000 0.471 96 S N -0.420 115.133 115.700 -0.245 0.000 2.535 96 S HA 0.028 4.498 4.470 0.001 0.000 0.214 96 S C 0.795 175.274 174.600 -0.203 0.000 0.980 96 S CA 0.051 58.146 58.200 -0.174 0.000 0.907 96 S CB 0.589 63.719 63.200 -0.116 0.000 0.790 96 S HN 0.169 nan 8.310 nan 0.000 0.510 97 T N 2.072 116.423 114.554 -0.337 0.000 2.748 97 T HA 0.077 4.428 4.350 0.001 0.000 0.304 97 T C 1.569 176.117 174.700 -0.254 0.000 1.041 97 T CA 0.343 62.254 62.100 -0.314 0.000 1.033 97 T CB 0.726 69.290 68.868 -0.507 0.000 0.995 97 T HN 0.198 nan 8.240 nan 0.000 0.536 98 T N 1.809 116.280 114.554 -0.137 0.000 2.708 98 T HA -0.112 4.238 4.350 0.001 0.000 0.266 98 T C 2.159 176.827 174.700 -0.054 0.000 1.037 98 T CA 1.558 63.642 62.100 -0.027 0.000 1.146 98 T CB -0.330 68.583 68.868 0.075 0.000 0.865 98 T HN 0.505 nan 8.240 nan 0.000 0.435 99 V N 1.704 121.501 119.914 -0.196 0.000 2.295 99 V HA -0.059 4.061 4.120 0.001 0.000 0.246 99 V C 2.938 178.766 176.094 -0.444 0.000 1.049 99 V CA 1.785 63.814 62.300 -0.451 0.000 1.024 99 V CB -1.765 29.789 31.823 -0.447 0.000 0.648 99 V HN 0.551 nan 8.190 nan 0.000 0.447 100 G N 0.043 108.417 108.800 -0.709 0.000 2.469 100 G HA2 -0.291 3.670 3.960 0.001 0.000 0.220 100 G HA3 -0.291 3.670 3.960 0.001 0.000 0.220 100 G C 1.607 176.326 174.900 -0.301 0.000 1.136 100 G CA 1.046 45.656 45.100 -0.817 0.000 0.759 100 G HN 0.533 nan 8.290 nan 0.000 0.562 101 K N -0.161 120.114 120.400 -0.208 0.000 2.487 101 K HA 0.071 4.391 4.320 0.001 0.000 0.192 101 K C 0.855 177.455 176.600 -0.001 0.000 1.027 101 K CA 0.310 56.554 56.287 -0.072 0.000 1.054 101 K CB 0.152 32.626 32.500 -0.043 0.000 0.824 101 K HN 0.248 nan 8.250 nan 0.000 0.510 102 N N -0.114 118.570 118.700 -0.027 0.000 2.200 102 N HA 0.123 4.864 4.740 0.001 0.000 0.224 102 N C -1.123 174.401 175.510 0.025 0.000 1.179 102 N CA -0.173 52.901 53.050 0.040 0.000 0.877 102 N CB 1.590 40.168 38.487 0.152 0.000 1.072 102 N HN 0.019 nan 8.380 nan 0.000 0.519 103 A N 0.060 122.924 122.820 0.074 0.000 2.371 103 A HA 0.539 4.859 4.320 0.001 0.000 0.311 103 A C -1.232 176.522 177.584 0.284 0.000 1.068 103 A CA -0.765 51.397 52.037 0.208 0.000 0.744 103 A CB 1.217 20.422 19.000 0.342 0.000 1.239 103 A HN -0.015 nan 8.150 nan 0.000 0.435 104 D N 1.136 121.699 120.400 0.271 0.000 2.225 104 D HA 0.387 5.028 4.640 0.001 0.000 0.249 104 D C -0.070 176.328 176.300 0.163 0.000 1.052 104 D CA -0.078 54.046 54.000 0.205 0.000 0.909 104 D CB 1.840 42.751 40.800 0.186 0.000 1.186 104 D HN 0.184 nan 8.370 nan 0.000 0.431 105 V N 2.447 122.300 119.914 -0.101 0.000 2.555 105 V HA 0.022 4.143 4.120 0.001 0.000 0.286 105 V C 0.644 176.582 176.094 -0.260 0.000 1.044 105 V CA 0.167 62.243 62.300 -0.375 0.000 1.026 105 V CB 0.530 32.088 31.823 -0.441 0.000 0.981 105 V HN 0.509 nan 8.190 nan 0.000 0.480 106 F N 1.366 121.165 119.950 -0.251 0.000 2.717 106 F HA 0.379 4.906 4.527 0.001 0.000 0.297 106 F C 1.110 176.830 175.800 -0.132 0.000 1.113 106 F CA 0.226 58.137 58.000 -0.149 0.000 1.319 106 F CB 0.789 39.724 39.000 -0.109 0.000 1.097 106 F HN 0.405 nan 8.300 nan 0.000 0.595 107 E N -0.444 119.737 120.200 -0.032 0.000 2.363 107 E HA 0.331 4.681 4.350 0.001 0.000 0.281 107 E C -1.269 175.292 176.600 -0.064 0.000 0.953 107 E CA -0.173 56.200 56.400 -0.045 0.000 0.778 107 E CB 2.364 32.047 29.700 -0.028 0.000 1.220 107 E HN -0.202 nan 8.360 nan 0.000 0.431 108 T N 2.453 116.980 114.554 -0.044 0.000 2.916 108 T HA 0.600 4.951 4.350 0.001 0.000 0.298 108 T C -0.389 174.327 174.700 0.026 0.000 1.031 108 T CA -0.532 61.565 62.100 -0.005 0.000 0.993 108 T CB 0.917 69.768 68.868 -0.030 0.000 1.045 108 T HN 0.215 nan 8.240 nan 0.000 0.454 109 L N 3.006 124.283 121.223 0.090 0.000 2.415 109 L HA 0.558 4.898 4.340 0.001 0.000 0.268 109 L C -0.600 176.355 176.870 0.141 0.000 0.984 109 L CA -0.939 53.949 54.840 0.080 0.000 0.853 109 L CB 1.723 43.786 42.059 0.007 0.000 1.215 109 L HN 0.381 nan 8.230 nan 0.000 0.419 110 V N 2.123 122.093 119.914 0.094 0.000 2.567 110 V HA 0.893 5.014 4.120 0.001 0.000 0.289 110 V C 0.540 176.726 176.094 0.154 0.000 1.049 110 V CA -0.202 62.170 62.300 0.120 0.000 0.969 110 V CB 1.623 33.494 31.823 0.079 0.000 0.995 110 V HN 0.872 nan 8.190 nan 0.000 0.471 111 G N 2.087 111.025 108.800 0.229 0.000 2.632 111 G HA2 0.553 4.514 3.960 0.001 0.000 0.292 111 G HA3 0.553 4.514 3.960 0.001 0.000 0.292 111 G C -2.065 173.064 174.900 0.381 0.000 1.465 111 G CA -0.389 44.880 45.100 0.282 0.000 0.824 111 G HN 0.685 nan 8.290 nan 0.000 0.509 112 V N -0.248 119.868 119.914 0.336 0.000 2.823 112 V HA 0.801 4.921 4.120 0.001 0.000 0.312 112 V C 0.151 176.365 176.094 0.200 0.000 1.072 112 V CA -0.449 61.944 62.300 0.156 0.000 0.937 112 V CB 2.282 34.041 31.823 -0.106 0.000 1.013 112 V HN 0.914 nan 8.190 nan 0.000 0.430 113 T N 6.255 120.840 114.554 0.053 0.000 2.884 113 T HA 0.433 4.783 4.350 0.001 0.000 0.298 113 T C -0.407 174.294 174.700 0.002 0.000 0.998 113 T CA -0.090 62.019 62.100 0.015 0.000 1.124 113 T CB 0.360 69.170 68.868 -0.096 0.000 0.931 113 T HN 0.693 nan 8.240 nan 0.000 0.531 114 K N 2.694 123.122 120.400 0.046 0.000 2.433 114 K HA 0.557 4.877 4.320 0.001 0.000 0.252 114 K C -2.497 174.078 176.600 -0.043 0.000 1.015 114 K CA -1.967 54.271 56.287 -0.081 0.000 0.860 114 K CB 1.312 33.609 32.500 -0.338 0.000 1.359 114 K HN 0.335 nan 8.250 nan 0.000 0.452 115 P HA 0.187 nan 4.420 nan 0.000 0.276 115 P C -0.404 176.882 177.300 -0.023 0.000 1.261 115 P CA -0.519 62.564 63.100 -0.029 0.000 0.800 115 P CB 0.443 32.123 31.700 -0.033 0.000 1.066 116 L N 1.861 123.087 121.223 0.005 0.000 2.525 116 L HA -0.032 4.308 4.340 0.001 0.000 0.278 116 L C 1.601 178.448 176.870 -0.039 0.000 1.218 116 L CA 0.337 55.188 54.840 0.019 0.000 0.878 116 L CB -0.216 41.868 42.059 0.042 0.000 1.127 116 L HN 0.364 nan 8.230 nan 0.000 0.492 117 N N 0.991 119.637 118.700 -0.090 0.000 2.463 117 N HA 0.013 4.754 4.740 0.001 0.000 0.183 117 N C 0.785 176.050 175.510 -0.408 0.000 1.064 117 N CA 0.798 53.665 53.050 -0.305 0.000 0.879 117 N CB 0.389 38.599 38.487 -0.462 0.000 1.148 117 N HN 0.526 nan 8.380 nan 0.000 0.451 118 Y N 0.058 120.403 120.300 0.075 0.000 2.740 118 Y HA 0.367 4.917 4.550 0.001 0.000 0.257 118 Y C 0.748 176.680 175.900 0.054 0.000 1.064 118 Y CA -0.225 57.913 58.100 0.062 0.000 1.351 118 Y CB 0.296 38.797 38.460 0.068 0.000 1.439 118 Y HN -0.182 nan 8.280 nan 0.000 0.488 119 I N 2.479 123.189 120.570 0.233 0.000 2.293 119 I HA 0.145 4.316 4.170 0.001 0.000 0.280 119 I C 0.436 176.615 176.117 0.104 0.000 1.075 119 I CA -0.257 61.134 61.300 0.152 0.000 1.702 119 I CB -2.024 36.064 38.000 0.147 0.000 1.477 119 I HN 0.106 nan 8.210 nan 0.000 0.733 120 S N 1.326 117.077 115.700 0.086 0.000 2.722 120 S HA 0.413 4.883 4.470 0.001 0.000 0.292 120 S C 1.096 175.726 174.600 0.050 0.000 1.135 120 S CA -0.716 57.518 58.200 0.057 0.000 1.003 120 S CB 2.493 65.716 63.200 0.038 0.000 1.067 120 S HN 0.401 nan 8.310 nan 0.000 0.546 121 K N 0.249 120.672 120.400 0.038 0.000 2.097 121 K HA -0.147 4.173 4.320 0.001 0.000 0.206 121 K C 1.100 177.719 176.600 0.031 0.000 1.049 121 K CA 1.796 58.103 56.287 0.034 0.000 0.933 121 K CB -0.319 32.197 32.500 0.028 0.000 0.717 121 K HN 0.644 nan 8.250 nan 0.000 0.442 122 D N 0.463 120.880 120.400 0.028 0.000 2.084 122 D HA -0.124 4.516 4.640 0.001 0.000 0.194 122 D C 1.764 178.084 176.300 0.032 0.000 0.990 122 D CA 1.379 55.394 54.000 0.025 0.000 0.826 122 D CB 0.103 40.914 40.800 0.019 0.000 0.971 122 D HN 0.153 nan 8.370 nan 0.000 0.453 123 K N -0.518 119.907 120.400 0.042 0.000 2.137 123 K HA 0.072 4.392 4.320 0.001 0.000 0.202 123 K C 0.633 177.269 176.600 0.059 0.000 1.052 123 K CA 0.413 56.733 56.287 0.053 0.000 0.961 123 K CB 0.389 32.933 32.500 0.073 0.000 0.741 123 K HN -0.150 nan 8.250 nan 0.000 0.452 124 S N 0.315 116.052 115.700 0.061 0.000 2.359 124 S HA 0.235 4.706 4.470 0.001 0.000 0.148 124 S C -2.354 172.277 174.600 0.052 0.000 1.610 124 S CA -1.375 56.861 58.200 0.060 0.000 1.274 124 S CB 0.524 63.772 63.200 0.080 0.000 1.380 124 S HN -0.064 nan 8.310 nan 0.000 0.380 125 P HA -0.056 nan 4.420 nan 0.000 0.216 125 P C 1.667 178.989 177.300 0.037 0.000 1.153 125 P CA 1.449 64.571 63.100 0.036 0.000 0.858 125 P CB -0.200 31.518 31.700 0.029 0.000 0.789 126 G N 0.340 109.161 108.800 0.035 0.000 2.433 126 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 126 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 126 G C 1.663 176.586 174.900 0.039 0.000 1.186 126 G CA 0.639 45.759 45.100 0.033 0.000 0.779 126 G HN 0.221 nan 8.290 nan 0.000 0.543 127 L N 0.734 121.985 121.223 0.047 0.000 2.093 127 L HA -0.055 4.286 4.340 0.001 0.000 0.208 127 L C 2.648 179.555 176.870 0.062 0.000 1.085 127 L CA 1.038 55.912 54.840 0.056 0.000 0.755 127 L CB -0.383 41.715 42.059 0.066 0.000 0.904 127 L HN 0.291 nan 8.230 nan 0.000 0.435 128 N N 0.474 119.210 118.700 0.061 0.000 2.223 128 N HA -0.197 4.544 4.740 0.001 0.000 0.185 128 N C 1.799 177.341 175.510 0.052 0.000 1.016 128 N CA 1.307 54.393 53.050 0.061 0.000 0.863 128 N CB 0.202 38.723 38.487 0.057 0.000 0.983 128 N HN 0.356 nan 8.380 nan 0.000 0.429 129 A N 0.460 123.307 122.820 0.045 0.000 1.897 129 A HA 0.064 4.385 4.320 0.001 0.000 0.215 129 A C 2.323 179.932 177.584 0.042 0.000 1.181 129 A CA 1.571 53.632 52.037 0.039 0.000 0.620 129 A CB -1.150 17.870 19.000 0.033 0.000 0.821 129 A HN 0.437 nan 8.150 nan 0.000 0.443 130 G N -0.291 108.536 108.800 0.044 0.000 2.422 130 G HA2 -0.087 3.874 3.960 0.001 0.000 0.218 130 G HA3 -0.087 3.874 3.960 0.001 0.000 0.218 130 G C 1.452 176.386 174.900 0.057 0.000 1.140 130 G CA 1.169 46.297 45.100 0.046 0.000 0.775 130 G HN 0.442 nan 8.290 nan 0.000 0.545 131 L N 1.944 123.206 121.223 0.065 0.000 1.988 131 L HA -0.032 4.308 4.340 0.001 0.000 0.207 131 L C 3.025 179.938 176.870 0.072 0.000 1.071 131 L CA 2.809 57.695 54.840 0.077 0.000 0.744 131 L CB -0.790 41.319 42.059 0.083 0.000 0.893 131 L HN 0.288 nan 8.230 nan 0.000 0.433 132 S N -1.675 114.061 115.700 0.061 0.000 2.461 132 S HA -0.052 4.418 4.470 0.001 0.000 0.228 132 S C 1.546 176.177 174.600 0.052 0.000 1.005 132 S CA 0.558 58.791 58.200 0.055 0.000 0.942 132 S CB -0.928 62.300 63.200 0.047 0.000 0.776 132 S HN 0.596 nan 8.310 nan 0.000 0.514 133 S N 1.117 116.846 115.700 0.049 0.000 2.667 133 S HA 0.709 5.179 4.470 0.001 0.000 0.251 133 S C 0.104 174.732 174.600 0.048 0.000 1.075 133 S CA -0.344 57.882 58.200 0.044 0.000 1.130 133 S CB -0.390 62.831 63.200 0.036 0.000 0.795 133 S HN 0.683 nan 8.310 nan 0.000 0.462 134 A N 0.554 123.410 122.820 0.060 0.000 2.413 134 A HA 0.859 5.180 4.320 0.001 0.000 0.307 134 A C -0.304 177.331 177.584 0.085 0.000 1.087 134 A CA -0.741 51.337 52.037 0.068 0.000 0.750 134 A CB 2.026 21.074 19.000 0.080 0.000 1.296 134 A HN 0.368 nan 8.150 nan 0.000 0.423 135 T N 0.317 114.926 114.554 0.091 0.000 3.295 135 T HA 0.424 4.775 4.350 0.001 0.000 0.331 135 T C -1.694 173.089 174.700 0.138 0.000 1.142 135 T CA -0.248 61.920 62.100 0.113 0.000 1.078 135 T CB 0.398 69.314 68.868 0.079 0.000 1.150 135 T HN 0.705 nan 8.240 nan 0.000 0.465 136 Y N 3.923 124.256 120.300 0.054 0.000 2.526 136 Y HA 0.500 5.050 4.550 0.001 0.000 0.330 136 Y C 0.192 176.118 175.900 0.043 0.000 1.156 136 Y CA 0.609 58.743 58.100 0.058 0.000 1.419 136 Y CB 0.526 39.028 38.460 0.070 0.000 1.250 136 Y HN 0.603 nan 8.280 nan 0.000 0.540 137 S N 3.855 119.293 115.700 -0.437 0.000 2.566 137 S HA 0.815 5.285 4.470 0.001 0.000 0.298 137 S C 0.108 174.443 174.600 -0.442 0.000 1.083 137 S CA -0.364 57.661 58.200 -0.293 0.000 0.978 137 S CB 1.421 64.516 63.200 -0.175 0.000 1.073 137 S HN 1.391 nan 8.310 nan 0.000 0.491 138 G N 2.228 110.921 108.800 -0.180 0.000 2.584 138 G HA2 -0.128 3.833 3.960 0.001 0.000 0.229 138 G HA3 -0.128 3.833 3.960 0.001 0.000 0.229 138 G C -3.105 171.795 174.900 0.001 0.000 1.320 138 G CA -0.860 44.174 45.100 -0.109 0.000 0.891 138 G HN 0.674 nan 8.290 nan 0.000 0.573 139 P HA 0.514 nan 4.420 nan 0.000 0.271 139 P C 0.235 177.654 177.300 0.198 0.000 1.218 139 P CA 0.555 63.713 63.100 0.097 0.000 0.780 139 P CB 0.537 32.276 31.700 0.066 0.000 0.901 140 A N 4.884 127.784 122.820 0.133 0.000 2.548 140 A HA 0.254 4.575 4.320 0.001 0.000 0.247 140 A C -1.770 175.857 177.584 0.070 0.000 1.067 140 A CA -0.788 51.311 52.037 0.104 0.000 0.757 140 A CB -1.256 17.764 19.000 0.034 0.000 0.996 140 A HN 0.436 nan 8.150 nan 0.000 0.504 141 P HA 0.176 nan 4.420 nan 0.000 0.271 141 P C 0.128 177.380 177.300 -0.080 0.000 1.226 141 P CA -0.093 63.038 63.100 0.053 0.000 0.765 141 P CB 0.863 32.577 31.700 0.024 0.000 0.835 142 R N 1.807 122.190 120.500 -0.196 0.000 2.200 142 R HA 0.062 4.403 4.340 0.001 0.000 0.208 142 R C 0.160 176.130 176.300 -0.551 0.000 1.033 142 R CA 0.886 56.694 56.100 -0.488 0.000 1.000 142 R CB -0.073 29.752 30.300 -0.792 0.000 0.906 142 R HN 0.523 nan 8.270 nan 0.000 0.462 143 Y N -0.866 119.403 120.300 -0.052 0.000 2.409 143 Y HA 0.404 4.954 4.550 0.001 0.000 0.339 143 Y C -0.161 175.670 175.900 -0.115 0.000 1.033 143 Y CA -1.162 56.894 58.100 -0.074 0.000 1.094 143 Y CB 1.735 40.136 38.460 -0.099 0.000 1.210 143 Y HN -0.342 nan 8.280 nan 0.000 0.456 144 V N 5.340 125.276 119.914 0.037 0.000 2.513 144 V HA 0.641 4.761 4.120 0.001 0.000 0.299 144 V C -1.072 174.915 176.094 -0.179 0.000 1.035 144 V CA -0.741 61.472 62.300 -0.146 0.000 0.889 144 V CB 1.101 32.778 31.823 -0.244 0.000 0.988 144 V HN 0.609 nan 8.190 nan 0.000 0.440 145 I N 6.845 127.231 120.570 -0.307 0.000 2.466 145 I HA 0.503 4.673 4.170 0.001 0.000 0.289 145 I C -0.585 175.443 176.117 -0.147 0.000 1.026 145 I CA -0.715 60.437 61.300 -0.248 0.000 1.078 145 I CB 1.566 39.303 38.000 -0.437 0.000 1.249 145 I HN 0.258 nan 8.210 nan 0.000 0.429 146 V N 7.075 126.892 119.914 -0.162 0.000 2.448 146 V HA 0.521 4.641 4.120 0.001 0.000 0.295 146 V C -0.076 175.921 176.094 -0.161 0.000 1.025 146 V CA -0.407 61.788 62.300 -0.175 0.000 0.859 146 V CB 2.452 34.100 31.823 -0.290 0.000 0.988 146 V HN 0.510 nan 8.190 nan 0.000 0.431 147 I N 7.522 128.039 120.570 -0.088 0.000 2.448 147 I HA 0.389 4.559 4.170 0.001 0.000 0.281 147 I C -2.506 173.555 176.117 -0.094 0.000 1.027 147 I CA -1.933 59.308 61.300 -0.098 0.000 1.111 147 I CB 2.641 40.592 38.000 -0.082 0.000 1.236 147 I HN 0.435 nan 8.210 nan 0.000 0.452 148 P HA 0.223 nan 4.420 nan 0.000 0.275 148 P C -0.758 176.559 177.300 0.030 0.000 1.227 148 P CA -0.226 62.849 63.100 -0.042 0.000 0.781 148 P CB 1.462 33.130 31.700 -0.054 0.000 0.906 149 V N 3.445 123.437 119.914 0.131 0.000 2.604 149 V HA 0.484 4.605 4.120 0.001 0.000 0.305 149 V C 0.100 176.352 176.094 0.263 0.000 1.043 149 V CA -0.533 61.892 62.300 0.209 0.000 0.888 149 V CB 1.871 33.855 31.823 0.268 0.000 0.995 149 V HN 0.498 nan 8.190 nan 0.000 0.429 150 K N 3.606 124.141 120.400 0.225 0.000 2.397 150 K HA 0.626 4.946 4.320 0.001 0.000 0.253 150 K C -0.927 175.843 176.600 0.283 0.000 0.932 150 K CA -0.726 55.701 56.287 0.233 0.000 0.795 150 K CB 1.820 34.415 32.500 0.158 0.000 1.159 150 K HN 0.644 nan 8.250 nan 0.000 0.424 151 K N 1.914 122.495 120.400 0.303 0.000 2.166 151 K HA 0.253 4.574 4.320 0.001 0.000 0.245 151 K C -0.219 176.550 176.600 0.281 0.000 0.967 151 K CA -1.086 55.288 56.287 0.145 0.000 0.863 151 K CB 1.006 33.276 32.500 -0.383 0.000 1.107 151 K HN 0.708 nan 8.250 nan 0.000 0.436 152 N N 0.133 118.990 118.700 0.262 0.000 2.379 152 N HA 0.120 4.860 4.740 0.001 0.000 0.260 152 N C 0.585 176.335 175.510 0.400 0.000 1.254 152 N CA -0.229 53.007 53.050 0.311 0.000 0.958 152 N CB 0.254 38.894 38.487 0.255 0.000 1.208 152 N HN 0.529 nan 8.380 nan 0.000 0.532 153 A N -0.598 122.426 122.820 0.341 0.000 2.019 153 A HA -0.158 4.162 4.320 0.001 0.000 0.219 153 A C 1.831 179.568 177.584 0.255 0.000 1.164 153 A CA 1.066 53.301 52.037 0.330 0.000 0.644 153 A CB -0.695 18.431 19.000 0.211 0.000 0.805 153 A HN 0.732 nan 8.150 nan 0.000 0.449 154 E N -0.788 119.546 120.200 0.225 0.000 2.077 154 E HA -0.198 4.152 4.350 0.001 0.000 0.193 154 E C 1.807 178.394 176.600 -0.022 0.000 0.989 154 E CA 1.038 57.534 56.400 0.159 0.000 0.800 154 E CB -0.378 29.493 29.700 0.285 0.000 0.746 154 E HN 0.926 nan 8.360 nan 0.000 0.452 155 W N 0.528 121.648 121.300 -0.300 0.000 2.353 155 W HA -0.227 4.433 4.660 0.001 0.000 0.319 155 W C 1.473 177.730 176.519 -0.437 0.000 1.207 155 W CA 1.172 58.063 57.345 -0.757 0.000 1.291 155 W CB -0.951 28.009 29.460 -0.833 0.000 1.159 155 W HN 0.092 nan 8.180 nan 0.000 0.478 156 W N 0.908 122.219 121.300 0.018 0.000 2.468 156 W HA -0.140 4.520 4.660 0.001 0.000 0.262 156 W C 1.733 178.172 176.519 -0.133 0.000 1.241 156 W CA 0.940 58.261 57.345 -0.040 0.000 1.232 156 W CB -0.756 28.791 29.460 0.145 0.000 1.124 156 W HN -0.037 nan 8.180 nan 0.000 0.597 157 N N -0.403 118.327 118.700 0.050 0.000 2.336 157 N HA 0.086 4.826 4.740 0.001 0.000 0.189 157 N C 0.347 175.792 175.510 -0.108 0.000 1.113 157 N CA 0.265 53.314 53.050 -0.002 0.000 0.858 157 N CB -0.034 38.471 38.487 0.031 0.000 0.970 157 N HN -0.040 nan 8.380 nan 0.000 0.471 158 M N 0.489 119.927 119.600 -0.270 0.000 2.242 158 M HA 0.138 4.619 4.480 0.001 0.000 0.344 158 M C 0.667 176.814 176.300 -0.254 0.000 1.140 158 M CA -0.445 54.668 55.300 -0.312 0.000 1.160 158 M CB 0.971 33.251 32.600 -0.534 0.000 1.491 158 M HN 0.076 nan 8.290 nan 0.000 0.459 159 S N 2.099 117.696 115.700 -0.173 0.000 2.573 159 S HA 0.120 4.590 4.470 0.001 0.000 0.277 159 S C -2.055 172.471 174.600 -0.124 0.000 1.346 159 S CA -1.021 57.112 58.200 -0.113 0.000 1.034 159 S CB 0.198 63.352 63.200 -0.077 0.000 0.879 159 S HN 0.466 nan 8.310 nan 0.000 0.528 160 P HA -0.130 nan 4.420 nan 0.000 0.216 160 P C 1.134 178.436 177.300 0.004 0.000 1.153 160 P CA 1.491 64.601 63.100 0.017 0.000 0.858 160 P CB -0.033 31.688 31.700 0.036 0.000 0.789 161 E N -0.164 120.020 120.200 -0.026 0.000 2.058 161 E HA -0.203 4.148 4.350 0.001 0.000 0.194 161 E C 1.950 178.502 176.600 -0.079 0.000 0.997 161 E CA 1.340 57.722 56.400 -0.031 0.000 0.801 161 E CB -0.764 28.919 29.700 -0.028 0.000 0.746 161 E HN 0.447 nan 8.360 nan 0.000 0.450 162 E N 0.184 120.303 120.200 -0.135 0.000 2.106 162 E HA -0.120 4.230 4.350 0.001 0.000 0.192 162 E C 2.118 178.543 176.600 -0.293 0.000 0.984 162 E CA 0.800 57.086 56.400 -0.190 0.000 0.806 162 E CB -0.074 29.493 29.700 -0.221 0.000 0.750 162 E HN 0.167 nan 8.360 nan 0.000 0.458 163 R N 0.249 120.509 120.500 -0.400 0.000 2.119 163 R HA -0.041 4.300 4.340 0.001 0.000 0.222 163 R C 2.394 178.386 176.300 -0.513 0.000 1.088 163 R CA 0.414 56.126 56.100 -0.647 0.000 0.984 163 R CB -0.202 29.620 30.300 -0.795 0.000 0.884 163 R HN 0.101 nan 8.270 nan 0.000 0.447 164 L N 1.870 122.937 121.223 -0.260 0.000 2.027 164 L HA -0.140 4.200 4.340 0.001 0.000 0.206 164 L C 2.239 179.038 176.870 -0.117 0.000 1.074 164 L CA 1.862 56.614 54.840 -0.146 0.000 0.745 164 L CB -0.445 41.665 42.059 0.086 0.000 0.898 164 L HN -0.036 nan 8.230 nan 0.000 0.433 165 K N -0.846 119.501 120.400 -0.088 0.000 2.113 165 K HA -0.221 4.100 4.320 0.001 0.000 0.208 165 K C 1.815 178.387 176.600 -0.047 0.000 1.047 165 K CA 1.816 58.072 56.287 -0.052 0.000 0.928 165 K CB -0.053 32.418 32.500 -0.048 0.000 0.716 165 K HN 0.381 nan 8.250 nan 0.000 0.446 166 E N -0.104 120.049 120.200 -0.078 0.000 2.170 166 E HA -0.066 4.285 4.350 0.001 0.000 0.191 166 E C 1.967 178.573 176.600 0.009 0.000 0.981 166 E CA 0.719 57.125 56.400 0.009 0.000 0.830 166 E CB -0.021 29.752 29.700 0.121 0.000 0.775 166 E HN 0.369 nan 8.360 nan 0.000 0.470 167 M N 0.575 120.105 119.600 -0.116 0.000 2.200 167 M HA -0.038 4.443 4.480 0.001 0.000 0.265 167 M C 1.811 178.131 176.300 0.034 0.000 1.066 167 M CA 1.062 56.295 55.300 -0.112 0.000 1.127 167 M CB -0.817 31.553 32.600 -0.382 0.000 1.379 167 M HN 0.093 nan 8.290 nan 0.000 0.420 168 E N -0.334 119.874 120.200 0.013 0.000 2.160 168 E HA -0.154 4.196 4.350 0.001 0.000 0.195 168 E C 2.068 178.703 176.600 0.058 0.000 0.991 168 E CA 1.100 57.529 56.400 0.049 0.000 0.810 168 E CB -0.040 29.680 29.700 0.033 0.000 0.742 168 E HN 0.238 nan 8.360 nan 0.000 0.466 169 V N 0.175 120.121 119.914 0.053 0.000 2.788 169 V HA -0.182 3.938 4.120 0.001 0.000 0.251 169 V C 2.063 178.195 176.094 0.064 0.000 1.068 169 V CA 1.735 64.062 62.300 0.046 0.000 1.090 169 V CB -0.341 31.500 31.823 0.032 0.000 0.710 169 V HN 0.326 nan 8.190 nan 0.000 0.467 170 H N 0.375 119.440 119.070 -0.008 0.000 2.353 170 H HA -0.154 4.402 4.556 0.001 0.000 0.300 170 H C 2.266 177.604 175.328 0.017 0.000 1.090 170 H CA 2.290 58.336 56.048 -0.003 0.000 1.327 170 H CB 0.048 29.801 29.762 -0.016 0.000 1.383 170 H HN 0.351 nan 8.280 nan 0.000 0.508 171 T N -0.860 113.788 114.554 0.156 0.000 2.942 171 T HA -0.090 4.260 4.350 0.001 0.000 0.265 171 T C 1.869 176.598 174.700 0.048 0.000 1.062 171 T CA 1.417 63.588 62.100 0.117 0.000 1.139 171 T CB -0.253 68.705 68.868 0.151 0.000 0.883 171 T HN 0.442 nan 8.240 nan 0.000 0.468 172 T N 2.520 117.096 114.554 0.036 0.000 2.708 172 T HA -0.050 4.301 4.350 0.001 0.000 0.266 172 T C -0.475 174.239 174.700 0.024 0.000 1.037 172 T CA 1.046 63.164 62.100 0.030 0.000 1.146 172 T CB -1.025 67.858 68.868 0.024 0.000 0.865 172 T HN 0.410 nan 8.240 nan 0.000 0.435 173 P HA 0.132 nan 4.420 nan 0.000 0.249 173 P C 0.962 178.302 177.300 0.067 0.000 1.229 173 P CA 0.793 63.908 63.100 0.025 0.000 0.788 173 P CB -0.162 31.533 31.700 -0.008 0.000 1.072 174 T N -3.889 110.680 114.554 0.025 0.000 3.000 174 T HA 0.149 4.499 4.350 0.001 0.000 0.248 174 T C 1.921 176.709 174.700 0.147 0.000 1.034 174 T CA -0.073 62.059 62.100 0.053 0.000 1.060 174 T CB -0.909 67.883 68.868 -0.128 0.000 0.983 174 T HN -0.073 nan 8.240 nan 0.000 0.482 175 L N 1.489 122.773 121.223 0.101 0.000 2.051 175 L HA -0.120 4.220 4.340 0.001 0.000 0.214 175 L C 3.200 180.124 176.870 0.090 0.000 1.076 175 L CA 1.689 56.588 54.840 0.098 0.000 0.758 175 L CB -0.758 41.344 42.059 0.071 0.000 0.890 175 L HN 0.424 nan 8.230 nan 0.000 0.433 176 A N -1.402 121.456 122.820 0.063 0.000 2.178 176 A HA -0.195 4.125 4.320 0.001 0.000 0.218 176 A C 1.748 179.274 177.584 -0.096 0.000 1.157 176 A CA 1.092 53.111 52.037 -0.030 0.000 0.689 176 A CB -0.689 18.253 19.000 -0.096 0.000 0.787 176 A HN 0.480 nan 8.150 nan 0.000 0.465 177 Y N -0.641 119.664 120.300 0.009 0.000 2.490 177 Y HA 0.184 4.734 4.550 0.001 0.000 0.281 177 Y C 1.718 177.667 175.900 0.081 0.000 1.174 177 Y CA 0.163 58.277 58.100 0.023 0.000 1.295 177 Y CB -0.069 38.384 38.460 -0.012 0.000 1.062 177 Y HN 0.205 nan 8.280 nan 0.000 0.522 178 L N -0.457 120.886 121.223 0.199 0.000 2.275 178 L HA -0.152 4.188 4.340 0.001 0.000 0.215 178 L C 2.215 179.197 176.870 0.187 0.000 1.119 178 L CA 0.776 55.744 54.840 0.213 0.000 0.790 178 L CB -0.555 41.608 42.059 0.172 0.000 0.919 178 L HN 0.240 nan 8.230 nan 0.000 0.443 179 V N -3.734 116.220 119.914 0.066 0.000 2.970 179 V HA -0.047 4.073 4.120 0.001 0.000 0.260 179 V C 1.515 177.499 176.094 -0.184 0.000 1.100 179 V CA 1.527 63.795 62.300 -0.054 0.000 1.122 179 V CB -0.475 31.291 31.823 -0.094 0.000 0.721 179 V HN 0.453 nan 8.190 nan 0.000 0.483 180 N N -0.474 118.232 118.700 0.010 0.000 2.297 180 N HA 0.283 5.023 4.740 0.001 0.000 0.208 180 N C -0.064 175.683 175.510 0.394 0.000 1.176 180 N CA 0.450 53.534 53.050 0.057 0.000 0.882 180 N CB 1.906 40.462 38.487 0.116 0.000 1.134 180 N HN 0.443 nan 8.380 nan 0.000 0.489 181 V N 1.323 121.513 119.914 0.459 0.000 2.709 181 V HA 0.378 4.499 4.120 0.001 0.000 0.308 181 V C -0.448 175.904 176.094 0.430 0.000 1.062 181 V CA -0.888 61.691 62.300 0.464 0.000 0.901 181 V CB 2.750 34.833 31.823 0.432 0.000 1.003 181 V HN -0.123 nan 8.190 nan 0.000 0.425 182 K N 4.017 124.594 120.400 0.295 0.000 2.182 182 K HA 0.737 5.058 4.320 0.001 0.000 0.262 182 K C -0.409 176.348 176.600 0.262 0.000 0.957 182 K CA -0.769 55.637 56.287 0.198 0.000 0.842 182 K CB 1.937 34.433 32.500 -0.007 0.000 1.099 182 K HN 0.805 nan 8.250 nan 0.000 0.438 183 R N 1.143 121.776 120.500 0.221 0.000 2.750 183 R HA 0.547 4.888 4.340 0.001 0.000 0.281 183 R C -1.221 175.084 176.300 0.008 0.000 0.972 183 R CA -1.138 55.008 56.100 0.077 0.000 0.912 183 R CB 1.798 32.247 30.300 0.248 0.000 1.187 183 R HN 0.386 nan 8.270 nan 0.000 0.464 184 K N 2.204 122.547 120.400 -0.095 0.000 2.513 184 K HA 0.353 4.674 4.320 0.001 0.000 0.251 184 K C -1.868 174.644 176.600 -0.147 0.000 0.939 184 K CA -0.924 55.322 56.287 -0.070 0.000 0.793 184 K CB 1.937 34.435 32.500 -0.003 0.000 1.241 184 K HN 0.529 nan 8.250 nan 0.000 0.431 185 L N 5.035 126.134 121.223 -0.206 0.000 2.280 185 L HA 0.473 4.813 4.340 0.001 0.000 0.287 185 L C -1.790 174.928 176.870 -0.254 0.000 1.023 185 L CA -0.125 54.611 54.840 -0.174 0.000 0.819 185 L CB 0.498 42.470 42.059 -0.145 0.000 1.212 185 L HN 0.574 nan 8.230 nan 0.000 0.420 186 Y N 3.053 123.339 120.300 -0.022 0.000 2.420 186 Y HA 0.526 5.076 4.550 0.001 0.000 0.334 186 Y C -0.265 175.637 175.900 0.003 0.000 1.094 186 Y CA -0.402 57.733 58.100 0.059 0.000 1.126 186 Y CB 1.391 39.935 38.460 0.140 0.000 1.217 186 Y HN 0.564 nan 8.280 nan 0.000 0.462 187 H N -0.456 118.801 119.070 0.312 0.000 2.457 187 H HA 0.416 4.973 4.556 0.001 0.000 0.335 187 H C -0.104 175.301 175.328 0.129 0.000 1.115 187 H CA -0.312 55.881 56.048 0.241 0.000 1.219 187 H CB 1.781 31.665 29.762 0.204 0.000 1.471 187 H HN 0.643 nan 8.280 nan 0.000 0.491 188 S N 0.454 116.212 115.700 0.096 0.000 2.628 188 S HA 0.026 4.496 4.470 0.001 0.000 0.246 188 S C 0.110 174.696 174.600 -0.025 0.000 1.062 188 S CA -0.256 57.971 58.200 0.045 0.000 1.028 188 S CB 0.548 63.761 63.200 0.021 0.000 0.985 188 S HN 0.660 nan 8.310 nan 0.000 0.551 189 T N 2.647 117.134 114.554 -0.112 0.000 2.709 189 T HA 0.326 4.677 4.350 0.001 0.000 0.269 189 T C 1.414 176.056 174.700 -0.096 0.000 1.008 189 T CA 1.201 63.207 62.100 -0.156 0.000 1.194 189 T CB -0.033 68.657 68.868 -0.297 0.000 0.986 189 T HN 0.623 nan 8.240 nan 0.000 0.508 190 G N 2.516 111.270 108.800 -0.077 0.000 2.284 190 G HA2 -0.276 3.684 3.960 0.001 0.000 0.247 190 G HA3 -0.276 3.684 3.960 0.001 0.000 0.247 190 G C 0.795 175.685 174.900 -0.016 0.000 1.012 190 G CA 0.317 45.386 45.100 -0.050 0.000 0.618 190 G HN 0.649 nan 8.290 nan 0.000 0.521 191 L N -0.534 120.692 121.223 0.005 0.000 2.354 191 L HA 0.458 4.799 4.340 0.001 0.000 0.212 191 L C 0.968 177.850 176.870 0.019 0.000 1.091 191 L CA 0.872 55.731 54.840 0.031 0.000 0.828 191 L CB 0.154 42.265 42.059 0.086 0.000 0.973 191 L HN 0.244 nan 8.230 nan 0.000 0.461 192 D N -2.259 118.146 120.400 0.009 0.000 2.692 192 D HA 0.142 4.783 4.640 0.001 0.000 0.303 192 D C -1.084 175.211 176.300 -0.008 0.000 1.278 192 D CA -0.577 53.424 54.000 0.003 0.000 0.852 192 D CB 1.329 42.138 40.800 0.015 0.000 1.375 192 D HN -0.189 nan 8.370 nan 0.000 0.453 193 D N 0.711 121.107 120.400 -0.007 0.000 2.885 193 D HA 0.180 4.821 4.640 0.001 0.000 0.234 193 D C -0.401 175.898 176.300 -0.001 0.000 1.129 193 D CA 0.676 54.672 54.000 -0.005 0.000 0.991 193 D CB 0.017 40.815 40.800 -0.003 0.000 1.137 193 D HN 0.103 nan 8.370 nan 0.000 0.459 194 T N -1.089 113.459 114.554 -0.011 0.000 2.830 194 T HA 0.062 4.412 4.350 0.001 0.000 0.322 194 T C 0.048 174.703 174.700 -0.075 0.000 1.501 194 T CA -0.623 61.470 62.100 -0.011 0.000 1.036 194 T CB 1.842 70.710 68.868 0.000 0.000 1.379 194 T HN -0.235 nan 8.240 nan 0.000 0.493 195 D N 0.659 120.982 120.400 -0.128 0.000 2.183 195 D HA 0.238 4.879 4.640 0.001 0.000 0.205 195 D C 0.090 175.852 176.300 -0.896 0.000 0.962 195 D CA 1.346 55.047 54.000 -0.499 0.000 0.849 195 D CB 0.202 40.726 40.800 -0.461 0.000 0.978 195 D HN 0.431 nan 8.370 nan 0.000 0.488 196 F N -0.820 119.191 119.950 0.101 0.000 2.662 196 F HA 0.475 5.003 4.527 0.001 0.000 0.312 196 F C -0.524 175.272 175.800 -0.006 0.000 1.113 196 F CA -1.079 56.937 58.000 0.027 0.000 0.951 196 F CB 1.536 40.523 39.000 -0.021 0.000 1.344 196 F HN -0.412 nan 8.300 nan 0.000 0.462 197 I N 1.181 121.851 120.570 0.167 0.000 2.436 197 I HA 0.486 4.656 4.170 0.001 0.000 0.289 197 I C -0.417 175.721 176.117 0.035 0.000 1.010 197 I CA -0.591 60.705 61.300 -0.006 0.000 1.098 197 I CB 2.228 40.096 38.000 -0.220 0.000 1.266 197 I HN 0.689 nan 8.210 nan 0.000 0.434 198 T N 2.222 116.753 114.554 -0.038 0.000 2.925 198 T HA 0.617 4.968 4.350 0.001 0.000 0.285 198 T C -0.997 173.564 174.700 -0.231 0.000 1.021 198 T CA -0.726 61.306 62.100 -0.113 0.000 1.042 198 T CB 1.862 70.739 68.868 0.015 0.000 1.037 198 T HN 0.486 nan 8.240 nan 0.000 0.481 199 Y N 1.534 121.433 120.300 -0.667 0.000 2.433 199 Y HA 0.639 5.189 4.550 0.001 0.000 0.337 199 Y C -2.337 173.100 175.900 -0.771 0.000 1.026 199 Y CA -1.747 56.095 58.100 -0.430 0.000 1.037 199 Y CB 1.451 39.937 38.460 0.043 0.000 1.245 199 Y HN 0.741 nan 8.280 nan 0.000 0.443 200 F N 3.153 122.759 119.950 -0.574 0.000 2.588 200 F HA 0.576 5.104 4.527 0.001 0.000 0.310 200 F C -0.800 174.666 175.800 -0.557 0.000 1.082 200 F CA -0.935 56.837 58.000 -0.381 0.000 0.929 200 F CB 2.413 41.316 39.000 -0.162 0.000 1.254 200 F HN 0.392 nan 8.300 nan 0.000 0.455 201 E N 0.858 121.001 120.200 -0.096 0.000 2.246 201 E HA 0.579 4.929 4.350 0.001 0.000 0.266 201 E C -1.051 175.565 176.600 0.028 0.000 0.880 201 E CA -0.766 55.573 56.400 -0.101 0.000 0.762 201 E CB 2.755 32.406 29.700 -0.082 0.000 1.180 201 E HN 0.560 nan 8.360 nan 0.000 0.416 202 T N 0.665 115.251 114.554 0.055 0.000 2.821 202 T HA 0.184 4.535 4.350 0.001 0.000 0.306 202 T C -0.776 174.065 174.700 0.234 0.000 1.313 202 T CA -0.384 61.833 62.100 0.194 0.000 1.012 202 T CB 1.806 70.772 68.868 0.164 0.000 1.298 202 T HN 0.425 nan 8.240 nan 0.000 0.502 203 D N 0.181 120.749 120.400 0.279 0.000 2.423 203 D HA 0.192 4.833 4.640 0.001 0.000 0.212 203 D C -0.108 176.368 176.300 0.294 0.000 1.060 203 D CA 0.072 54.248 54.000 0.293 0.000 0.872 203 D CB 0.446 41.363 40.800 0.195 0.000 1.012 203 D HN 0.402 nan 8.370 nan 0.000 0.503 204 D N 0.694 121.213 120.400 0.199 0.000 2.505 204 D HA 0.110 4.750 4.640 0.001 0.000 0.242 204 D C 1.399 177.760 176.300 0.101 0.000 1.136 204 D CA -0.181 53.898 54.000 0.133 0.000 0.954 204 D CB 0.265 41.135 40.800 0.116 0.000 1.002 204 D HN 0.152 nan 8.370 nan 0.000 0.512 205 L N 1.315 122.537 121.223 -0.002 0.000 2.079 205 L HA -0.179 4.161 4.340 0.001 0.000 0.210 205 L C 2.140 179.023 176.870 0.022 0.000 1.081 205 L CA 1.076 55.879 54.840 -0.062 0.000 0.752 205 L CB -0.424 41.468 42.059 -0.279 0.000 0.896 205 L HN 0.316 nan 8.230 nan 0.000 0.433 206 T N 0.029 114.593 114.554 0.017 0.000 2.652 206 T HA -0.236 4.115 4.350 0.001 0.000 0.267 206 T C 2.063 176.801 174.700 0.063 0.000 1.039 206 T CA 1.447 63.563 62.100 0.027 0.000 1.153 206 T CB -0.347 68.534 68.868 0.021 0.000 0.863 206 T HN 0.477 nan 8.240 nan 0.000 0.428 207 A N 1.151 124.041 122.820 0.118 0.000 1.892 207 A HA -0.141 4.180 4.320 0.001 0.000 0.218 207 A C 2.040 179.701 177.584 0.128 0.000 1.188 207 A CA 1.780 53.951 52.037 0.222 0.000 0.631 207 A CB -1.177 17.989 19.000 0.277 0.000 0.822 207 A HN 0.470 nan 8.150 nan 0.000 0.447 208 F N 1.301 121.222 119.950 -0.048 0.000 2.202 208 F HA -0.189 4.339 4.527 0.001 0.000 0.301 208 F C 2.195 177.851 175.800 -0.240 0.000 1.082 208 F CA 1.790 59.681 58.000 -0.182 0.000 1.313 208 F CB -0.240 38.650 39.000 -0.183 0.000 1.024 208 F HN 0.451 nan 8.300 nan 0.000 0.495 209 N N 0.073 118.729 118.700 -0.073 0.000 2.106 209 N HA -0.217 4.523 4.740 0.001 0.000 0.188 209 N C 1.600 176.985 175.510 -0.209 0.000 1.029 209 N CA 1.372 54.338 53.050 -0.139 0.000 0.848 209 N CB -0.336 38.119 38.487 -0.054 0.000 1.007 209 N HN 0.267 nan 8.380 nan 0.000 0.423 210 N N 1.415 120.028 118.700 -0.144 0.000 2.149 210 N HA -0.156 4.585 4.740 0.001 0.000 0.188 210 N C 1.866 177.167 175.510 -0.348 0.000 1.019 210 N CA 0.547 53.521 53.050 -0.127 0.000 0.857 210 N CB -0.465 38.053 38.487 0.052 0.000 0.997 210 N HN 0.301 nan 8.380 nan 0.000 0.426 211 L N 1.067 121.860 121.223 -0.717 0.000 1.970 211 L HA -0.091 4.249 4.340 0.001 0.000 0.212 211 L C 2.141 178.590 176.870 -0.701 0.000 1.071 211 L CA 1.664 55.845 54.840 -1.098 0.000 0.751 211 L CB -0.658 40.611 42.059 -1.318 0.000 0.889 211 L HN 0.060 nan 8.230 nan 0.000 0.432 212 M N -1.040 118.144 119.600 -0.694 0.000 2.213 212 M HA -0.175 4.305 4.480 0.001 0.000 0.263 212 M C 2.347 178.561 176.300 -0.143 0.000 1.062 212 M CA 1.568 56.588 55.300 -0.466 0.000 1.105 212 M CB -0.954 31.318 32.600 -0.547 0.000 1.385 212 M HN 0.362 nan 8.290 nan 0.000 0.417 213 L N -1.086 120.038 121.223 -0.164 0.000 2.056 213 L HA -0.192 4.149 4.340 0.001 0.000 0.207 213 L C 2.553 179.382 176.870 -0.067 0.000 1.078 213 L CA 0.876 55.678 54.840 -0.063 0.000 0.749 213 L CB -0.652 41.365 42.059 -0.069 0.000 0.901 213 L HN 0.226 nan 8.230 nan 0.000 0.433 214 S N -0.132 115.487 115.700 -0.135 0.000 2.374 214 S HA -0.177 4.293 4.470 0.001 0.000 0.227 214 S C 1.784 176.325 174.600 -0.098 0.000 1.037 214 S CA 1.300 59.429 58.200 -0.117 0.000 1.024 214 S CB -0.192 62.906 63.200 -0.170 0.000 0.861 214 S HN 0.174 nan 8.310 nan 0.000 0.456 215 L N 0.773 121.939 121.223 -0.094 0.000 2.341 215 L HA 0.265 4.606 4.340 0.001 0.000 0.214 215 L C 2.256 179.145 176.870 0.032 0.000 1.115 215 L CA 0.905 55.733 54.840 -0.019 0.000 0.820 215 L CB -1.156 40.920 42.059 0.029 0.000 0.944 215 L HN 0.274 nan 8.230 nan 0.000 0.452 216 A N -1.693 121.152 122.820 0.043 0.000 2.119 216 A HA -0.119 4.201 4.320 0.001 0.000 0.216 216 A C 2.062 179.567 177.584 -0.131 0.000 1.152 216 A CA 0.698 52.672 52.037 -0.105 0.000 0.708 216 A CB -0.242 18.767 19.000 0.015 0.000 0.805 216 A HN 0.488 nan 8.150 nan 0.000 0.460 217 Q N -0.362 119.391 119.800 -0.079 0.000 2.425 217 Q HA 0.129 4.469 4.340 0.001 0.000 0.204 217 Q C 0.412 176.364 176.000 -0.080 0.000 0.933 217 Q CA 0.389 56.147 55.803 -0.076 0.000 0.939 217 Q CB 0.310 29.016 28.738 -0.053 0.000 1.044 217 Q HN 0.651 nan 8.270 nan 0.000 0.513 218 V N -2.655 117.208 119.914 -0.085 0.000 2.966 218 V HA 0.283 4.403 4.120 0.001 0.000 0.317 218 V C 0.913 176.950 176.094 -0.096 0.000 1.070 218 V CA -0.867 61.393 62.300 -0.067 0.000 1.008 218 V CB 1.781 33.583 31.823 -0.036 0.000 1.070 218 V HN -0.059 nan 8.190 nan 0.000 0.457 219 K N 0.425 120.790 120.400 -0.060 0.000 2.103 219 K HA -0.207 4.113 4.320 0.001 0.000 0.207 219 K C 1.963 178.530 176.600 -0.056 0.000 1.048 219 K CA 2.080 58.328 56.287 -0.065 0.000 0.930 219 K CB -0.143 32.368 32.500 0.019 0.000 0.716 219 K HN 0.963 nan 8.250 nan 0.000 0.444 220 E N 0.760 120.963 120.200 0.004 0.000 2.130 220 E HA -0.295 4.056 4.350 0.001 0.000 0.196 220 E C 1.681 178.066 176.600 -0.359 0.000 0.998 220 E CA 1.362 57.754 56.400 -0.013 0.000 0.806 220 E CB -0.242 29.399 29.700 -0.097 0.000 0.738 220 E HN 0.444 nan 8.360 nan 0.000 0.459 221 N N 0.174 118.607 118.700 -0.446 0.000 2.443 221 N HA -0.152 4.589 4.740 0.001 0.000 0.184 221 N C 1.499 176.658 175.510 -0.585 0.000 1.037 221 N CA 0.608 53.263 53.050 -0.658 0.000 0.896 221 N CB 0.063 38.250 38.487 -0.501 0.000 0.959 221 N HN 0.155 nan 8.380 nan 0.000 0.442 222 K N -0.520 119.552 120.400 -0.547 0.000 2.283 222 K HA -0.088 4.232 4.320 0.001 0.000 0.202 222 K C 0.798 176.985 176.600 -0.689 0.000 1.048 222 K CA 0.892 56.803 56.287 -0.626 0.000 0.948 222 K CB 0.035 32.068 32.500 -0.778 0.000 0.742 222 K HN 0.246 nan 8.250 nan 0.000 0.458 223 F N -0.340 119.421 119.950 -0.315 0.000 2.749 223 F HA 0.071 4.598 4.527 0.001 0.000 0.300 223 F C 0.648 176.317 175.800 -0.217 0.000 1.103 223 F CA -0.378 57.490 58.000 -0.220 0.000 1.342 223 F CB 0.126 39.027 39.000 -0.165 0.000 1.098 223 F HN -0.061 nan 8.300 nan 0.000 0.586 224 H N 0.997 120.000 119.070 -0.113 0.000 2.929 224 H HA 0.118 4.675 4.556 0.001 0.000 0.317 224 H C 1.245 176.549 175.328 -0.039 0.000 1.031 224 H CA 0.169 56.149 56.048 -0.113 0.000 1.466 224 H CB 1.531 31.116 29.762 -0.295 0.000 1.482 224 H HN 0.107 nan 8.280 nan 0.000 0.561 225 V N 1.322 121.342 119.914 0.176 0.000 3.621 225 V HA 0.317 4.437 4.120 0.001 0.000 0.263 225 V C 0.839 177.009 176.094 0.126 0.000 1.272 225 V CA 0.212 62.588 62.300 0.126 0.000 1.080 225 V CB 0.341 32.237 31.823 0.122 0.000 0.816 225 V HN 0.479 nan 8.190 nan 0.000 0.451 226 R N -0.756 119.836 120.500 0.153 0.000 2.621 226 R HA 0.450 4.790 4.340 0.001 0.000 0.284 226 R C -2.373 174.040 176.300 0.187 0.000 0.998 226 R CA -0.572 55.613 56.100 0.141 0.000 0.895 226 R CB 2.167 32.530 30.300 0.104 0.000 1.195 226 R HN 0.325 nan 8.270 nan 0.000 0.450 227 W N 5.038 126.281 121.300 -0.096 0.000 1.409 227 W HA 0.382 5.043 4.660 0.001 0.000 0.317 227 W C -0.376 176.081 176.519 -0.103 0.000 0.947 227 W CA 0.714 57.948 57.345 -0.186 0.000 1.333 227 W CB 0.582 29.890 29.460 -0.253 0.000 1.459 227 W HN 1.030 nan 8.180 nan 0.000 0.409 228 G N 0.729 109.500 108.800 -0.049 0.000 2.395 228 G HA2 0.134 4.095 3.960 0.001 0.000 0.201 228 G HA3 0.134 4.095 3.960 0.001 0.000 0.201 228 G C 0.211 175.090 174.900 -0.035 0.000 1.206 228 G CA 0.066 45.113 45.100 -0.089 0.000 1.210 228 G HN 1.018 nan 8.290 nan 0.000 0.557 229 S N 0.528 116.211 115.700 -0.029 0.000 3.436 229 S HA -0.068 4.402 4.470 0.001 0.000 0.393 229 S C -1.932 172.652 174.600 -0.027 0.000 0.914 229 S CA 1.341 59.532 58.200 -0.014 0.000 1.317 229 S CB -1.470 61.739 63.200 0.015 0.000 0.920 229 S HN 1.117 nan 8.310 nan 0.000 0.564 230 P HA 0.470 nan 4.420 nan 0.000 0.296 230 P C -0.527 176.708 177.300 -0.109 0.000 1.301 230 P CA -0.543 62.515 63.100 -0.071 0.000 0.862 230 P CB 1.072 32.726 31.700 -0.076 0.000 1.046 231 T N 2.024 116.513 114.554 -0.109 0.000 2.727 231 T HA 0.269 4.620 4.350 0.001 0.000 0.295 231 T C 0.145 174.759 174.700 -0.142 0.000 0.915 231 T CA 0.326 62.343 62.100 -0.137 0.000 1.066 231 T CB -0.543 68.243 68.868 -0.136 0.000 0.891 231 T HN 0.279 nan 8.240 nan 0.000 0.516 232 T N 5.066 119.508 114.554 -0.188 0.000 2.743 232 T HA 0.494 4.844 4.350 0.001 0.000 0.292 232 T C -0.537 174.062 174.700 -0.168 0.000 0.972 232 T CA -0.668 61.304 62.100 -0.213 0.000 0.967 232 T CB 0.614 69.236 68.868 -0.410 0.000 0.926 232 T HN 0.360 nan 8.240 nan 0.000 0.459 233 L N 3.529 124.698 121.223 -0.089 0.000 2.372 233 L HA 0.882 5.222 4.340 0.001 0.000 0.274 233 L C -0.136 176.771 176.870 0.062 0.000 0.988 233 L CA -0.036 54.773 54.840 -0.051 0.000 0.833 233 L CB 0.987 42.983 42.059 -0.104 0.000 1.236 233 L HN 0.705 nan 8.230 nan 0.000 0.410 234 G N 1.870 110.764 108.800 0.157 0.000 3.135 234 G HA2 0.602 4.562 3.960 0.001 0.000 0.278 234 G HA3 0.602 4.562 3.960 0.001 0.000 0.278 234 G C -1.312 173.733 174.900 0.242 0.000 1.302 234 G CA -0.478 44.765 45.100 0.239 0.000 0.880 234 G HN 0.549 nan 8.290 nan 0.000 0.574 235 T N 0.030 114.718 114.554 0.223 0.000 2.863 235 T HA 0.586 4.936 4.350 0.001 0.000 0.285 235 T C -0.560 174.158 174.700 0.031 0.000 1.009 235 T CA -0.307 61.847 62.100 0.091 0.000 0.989 235 T CB 0.895 69.835 68.868 0.121 0.000 1.004 235 T HN 0.307 nan 8.240 nan 0.000 0.455 236 I N 5.471 125.928 120.570 -0.188 0.000 2.342 236 I HA 0.433 4.603 4.170 0.001 0.000 0.291 236 I C 0.317 176.135 176.117 -0.499 0.000 1.010 236 I CA -0.453 60.751 61.300 -0.160 0.000 1.308 236 I CB 0.520 38.478 38.000 -0.070 0.000 1.400 236 I HN 0.562 nan 8.210 nan 0.000 0.488 237 H N 2.687 121.678 119.070 -0.131 0.000 2.966 237 H HA 0.303 4.859 4.556 0.001 0.000 0.330 237 H C -0.537 174.680 175.328 -0.185 0.000 1.292 237 H CA -0.804 55.164 56.048 -0.135 0.000 1.127 237 H CB 1.918 31.609 29.762 -0.118 0.000 1.863 237 H HN 0.546 nan 8.280 nan 0.000 0.543 238 S N 0.710 116.413 115.700 0.005 0.000 2.584 238 S HA 0.080 4.550 4.470 0.001 0.000 0.270 238 S C -1.912 172.621 174.600 -0.112 0.000 1.346 238 S CA -0.781 57.376 58.200 -0.071 0.000 1.018 238 S CB 1.520 64.694 63.200 -0.044 0.000 0.899 238 S HN 0.320 nan 8.310 nan 0.000 0.542 239 P HA -0.118 nan 4.420 nan 0.000 0.216 239 P C 1.412 178.635 177.300 -0.129 0.000 1.153 239 P CA 1.590 64.590 63.100 -0.167 0.000 0.848 239 P CB -0.109 31.527 31.700 -0.107 0.000 0.787 240 E N -0.434 119.720 120.200 -0.077 0.000 2.110 240 E HA -0.215 4.135 4.350 0.001 0.000 0.193 240 E C 1.331 177.881 176.600 -0.083 0.000 0.988 240 E CA 1.259 57.623 56.400 -0.061 0.000 0.804 240 E CB -1.043 28.637 29.700 -0.033 0.000 0.745 240 E HN 0.196 nan 8.360 nan 0.000 0.458 241 D N 1.058 121.403 120.400 -0.091 0.000 2.117 241 D HA -0.114 4.526 4.640 0.001 0.000 0.197 241 D C 2.219 178.398 176.300 -0.202 0.000 0.987 241 D CA 1.153 55.076 54.000 -0.127 0.000 0.829 241 D CB -0.204 40.535 40.800 -0.102 0.000 0.961 241 D HN 0.116 nan 8.370 nan 0.000 0.460 242 V N 1.873 121.666 119.914 -0.202 0.000 2.233 242 V HA -0.241 3.880 4.120 0.001 0.000 0.247 242 V C 2.511 178.474 176.094 -0.219 0.000 1.050 242 V CA 1.142 63.306 62.300 -0.226 0.000 1.010 242 V CB -0.378 31.292 31.823 -0.254 0.000 0.637 242 V HN 0.175 nan 8.190 nan 0.000 0.444 243 I N -0.159 120.277 120.570 -0.224 0.000 2.264 243 I HA -0.234 3.937 4.170 0.001 0.000 0.248 243 I C 2.433 178.510 176.117 -0.066 0.000 1.111 243 I CA 1.677 62.872 61.300 -0.176 0.000 1.382 243 I CB -1.308 36.616 38.000 -0.127 0.000 1.060 243 I HN 0.395 nan 8.210 nan 0.000 0.418 244 K N 0.885 121.242 120.400 -0.070 0.000 2.097 244 K HA -0.098 4.222 4.320 0.001 0.000 0.206 244 K C 2.136 178.715 176.600 -0.035 0.000 1.049 244 K CA 1.470 57.733 56.287 -0.040 0.000 0.933 244 K CB -0.135 32.331 32.500 -0.057 0.000 0.717 244 K HN 0.303 nan 8.250 nan 0.000 0.442 245 A N 0.865 123.637 122.820 -0.080 0.000 2.121 245 A HA -0.074 4.246 4.320 0.001 0.000 0.218 245 A C 1.838 179.432 177.584 0.017 0.000 1.154 245 A CA 1.080 53.078 52.037 -0.065 0.000 0.679 245 A CB -0.298 18.618 19.000 -0.139 0.000 0.795 245 A HN 0.180 nan 8.150 nan 0.000 0.458 246 L N -1.734 119.521 121.223 0.054 0.000 2.554 246 L HA 0.132 4.473 4.340 0.001 0.000 0.225 246 L C 2.713 179.805 176.870 0.371 0.000 1.104 246 L CA 0.445 55.394 54.840 0.180 0.000 0.866 246 L CB -0.277 41.826 42.059 0.073 0.000 1.047 246 L HN 0.376 nan 8.230 nan 0.000 0.468 247 A N 0.931 123.884 122.820 0.223 0.000 1.832 247 A HA -0.134 4.187 4.320 0.001 0.000 0.214 247 A C 0.865 178.459 177.584 0.016 0.000 1.200 247 A CA 1.464 53.584 52.037 0.139 0.000 0.610 247 A CB -0.572 18.459 19.000 0.052 0.000 0.842 247 A HN 0.456 nan 8.150 nan 0.000 0.444 248 D N 0.000 120.408 120.400 0.014 0.000 6.856 248 D HA 0.000 4.640 4.640 0.001 0.000 0.175 248 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 248 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683