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 3krp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQPYWAAIEA DIERYLKKSI TIRPPETVFG PMHHLTFAAP ATAASTLCLA DATA SEQUENCE ACELVGGDRS QAMAAAAAIH LVHAAAYVHE HLPLTDGSRP VSKPAIQHKY DATA SEQUENCE GPNVELLTGD GIVPFGFELL AGSVDPARTD DPDRILRVII EISRAGGPEG DATA SEQUENCE MISGLHREEE IVDGNTSLDF IEYVCKKKYG EMHACGAACG AILGGAAEEE DATA SEQUENCE IQKLRNFGLY QGTLRGMMEM KNSHQLIDEN IIGKLKELAL EELGGFHGKN DATA SEQUENCE AELMSSLVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.369 176.300 0.115 0.000 1.140 1 M CA 0.000 55.343 55.300 0.071 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 2.003 121.920 119.800 0.194 0.000 2.259 2 Q HA 0.360 4.669 4.340 -0.052 0.000 0.249 2 Q C -1.826 174.324 176.000 0.249 0.000 0.914 2 Q CA -1.695 54.261 55.803 0.256 0.000 0.904 2 Q CB 1.135 30.123 28.738 0.416 0.000 1.213 2 Q HN 0.377 nan 8.270 nan 0.000 0.428 3 P HA -0.300 nan 4.420 nan 0.000 0.216 3 P C 0.878 178.226 177.300 0.079 0.000 1.157 3 P CA 1.634 64.796 63.100 0.104 0.000 0.880 3 P CB -0.010 31.738 31.700 0.079 0.000 0.791 4 Y N 0.220 120.484 120.300 -0.059 0.000 2.030 4 Y HA -0.232 4.283 4.550 -0.058 0.000 0.274 4 Y C 2.563 178.332 175.900 -0.219 0.000 1.153 4 Y CA 1.967 59.926 58.100 -0.235 0.000 1.115 4 Y CB -1.481 36.690 38.460 -0.481 0.000 0.969 4 Y HN -0.141 nan 8.280 nan 0.000 0.488 5 W N 0.005 121.333 121.300 0.047 0.000 2.325 5 W HA -0.201 4.413 4.660 -0.078 0.000 0.299 5 W C 2.663 179.128 176.519 -0.090 0.000 1.215 5 W CA 1.560 58.880 57.345 -0.042 0.000 1.244 5 W CB -0.913 28.595 29.460 0.080 0.000 1.140 5 W HN 0.206 nan 8.180 nan 0.000 0.523 6 A N 0.397 123.302 122.820 0.142 0.000 2.015 6 A HA 0.059 4.348 4.320 -0.052 0.000 0.219 6 A C 2.088 179.661 177.584 -0.019 0.000 1.163 6 A CA 1.840 53.915 52.037 0.064 0.000 0.646 6 A CB -1.010 18.026 19.000 0.061 0.000 0.806 6 A HN 0.198 nan 8.150 nan 0.000 0.448 7 A N 0.101 122.864 122.820 -0.096 0.000 1.897 7 A HA 0.003 4.292 4.320 -0.052 0.000 0.215 7 A C 2.078 179.561 177.584 -0.168 0.000 1.181 7 A CA 1.320 53.273 52.037 -0.141 0.000 0.620 7 A CB -0.500 18.381 19.000 -0.198 0.000 0.821 7 A HN 0.469 nan 8.150 nan 0.000 0.443 8 I N -0.514 119.904 120.570 -0.253 0.000 2.179 8 I HA -0.261 3.878 4.170 -0.052 0.000 0.242 8 I C 2.570 178.641 176.117 -0.076 0.000 1.088 8 I CA 1.867 63.044 61.300 -0.204 0.000 1.357 8 I CB -0.400 37.458 38.000 -0.237 0.000 1.051 8 I HN 0.563 nan 8.210 nan 0.000 0.409 9 E N 1.489 121.674 120.200 -0.025 0.000 2.118 9 E HA -0.258 4.061 4.350 -0.052 0.000 0.195 9 E C 2.216 178.807 176.600 -0.014 0.000 0.992 9 E CA 1.485 57.885 56.400 0.000 0.000 0.804 9 E CB -0.037 29.681 29.700 0.030 0.000 0.741 9 E HN 0.471 nan 8.360 nan 0.000 0.458 10 A N 1.284 124.089 122.820 -0.024 0.000 1.877 10 A HA -0.234 4.055 4.320 -0.052 0.000 0.216 10 A C 1.903 179.480 177.584 -0.012 0.000 1.186 10 A CA 1.835 53.858 52.037 -0.023 0.000 0.620 10 A CB -0.635 18.346 19.000 -0.031 0.000 0.822 10 A HN 0.332 nan 8.150 nan 0.000 0.443 11 D N 0.174 120.561 120.400 -0.020 0.000 2.106 11 D HA -0.173 4.436 4.640 -0.052 0.000 0.191 11 D C 1.884 178.216 176.300 0.053 0.000 0.997 11 D CA 1.618 55.620 54.000 0.004 0.000 0.834 11 D CB -0.427 40.356 40.800 -0.028 0.000 0.956 11 D HN 0.536 nan 8.370 nan 0.000 0.448 12 I N 1.045 121.635 120.570 0.032 0.000 2.264 12 I HA -0.247 3.892 4.170 -0.052 0.000 0.248 12 I C 2.517 178.706 176.117 0.120 0.000 1.111 12 I CA 1.093 62.434 61.300 0.068 0.000 1.382 12 I CB -0.242 37.760 38.000 0.004 0.000 1.060 12 I HN 0.030 nan 8.210 nan 0.000 0.418 13 E N 1.060 121.304 120.200 0.073 0.000 2.077 13 E HA -0.223 4.096 4.350 -0.052 0.000 0.193 13 E C 2.411 179.069 176.600 0.097 0.000 0.989 13 E CA 1.049 57.518 56.400 0.115 0.000 0.800 13 E CB 0.098 29.807 29.700 0.015 0.000 0.746 13 E HN 0.380 nan 8.360 nan 0.000 0.452 14 R N -0.547 119.988 120.500 0.059 0.000 2.070 14 R HA -0.185 4.124 4.340 -0.052 0.000 0.233 14 R C 2.426 178.781 176.300 0.091 0.000 1.137 14 R CA 1.681 57.807 56.100 0.044 0.000 0.945 14 R CB -0.624 29.698 30.300 0.036 0.000 0.845 14 R HN 0.318 nan 8.270 nan 0.000 0.430 15 Y N 1.613 121.933 120.300 0.034 0.000 2.151 15 Y HA -0.245 4.318 4.550 0.022 0.000 0.284 15 Y C 1.997 177.951 175.900 0.090 0.000 1.166 15 Y CA 1.590 59.720 58.100 0.049 0.000 1.163 15 Y CB -0.235 38.246 38.460 0.035 0.000 0.974 15 Y HN 0.006 nan 8.280 nan 0.000 0.511 16 L N -0.047 121.294 121.223 0.196 0.000 2.093 16 L HA -0.223 4.086 4.340 -0.052 0.000 0.208 16 L C 2.346 179.318 176.870 0.169 0.000 1.085 16 L CA 1.591 56.533 54.840 0.170 0.000 0.755 16 L CB -0.438 41.759 42.059 0.230 0.000 0.904 16 L HN 0.185 nan 8.230 nan 0.000 0.435 17 K N -0.138 120.367 120.400 0.174 0.000 2.217 17 K HA -0.176 4.113 4.320 -0.052 0.000 0.202 17 K C 2.106 178.720 176.600 0.024 0.000 1.051 17 K CA 0.774 57.113 56.287 0.088 0.000 0.952 17 K CB 0.021 32.490 32.500 -0.051 0.000 0.736 17 K HN 0.180 nan 8.250 nan 0.000 0.453 18 K N 0.706 121.078 120.400 -0.047 0.000 2.103 18 K HA -0.056 4.233 4.320 -0.052 0.000 0.204 18 K C 1.837 178.379 176.600 -0.097 0.000 1.052 18 K CA 1.345 57.581 56.287 -0.085 0.000 0.945 18 K CB 0.142 32.556 32.500 -0.144 0.000 0.722 18 K HN -0.070 nan 8.250 nan 0.000 0.443 19 S N 0.589 116.195 115.700 -0.156 0.000 2.414 19 S HA 0.099 4.538 4.470 -0.052 0.000 0.227 19 S C 0.864 175.515 174.600 0.085 0.000 1.022 19 S CA 0.417 58.598 58.200 -0.031 0.000 0.958 19 S CB 0.112 63.285 63.200 -0.045 0.000 0.797 19 S HN 0.219 nan 8.310 nan 0.000 0.493 20 I N 2.629 123.202 120.570 0.006 0.000 2.328 20 I HA 0.248 4.387 4.170 -0.052 0.000 0.287 20 I C -0.129 176.052 176.117 0.107 0.000 1.012 20 I CA -0.263 61.014 61.300 -0.038 0.000 1.195 20 I CB 1.432 39.330 38.000 -0.169 0.000 1.350 20 I HN 0.022 nan 8.210 nan 0.000 0.464 21 T N 5.659 120.268 114.554 0.093 0.000 2.864 21 T HA 0.522 4.841 4.350 -0.052 0.000 0.299 21 T C -0.152 174.562 174.700 0.024 0.000 1.011 21 T CA -0.636 61.516 62.100 0.086 0.000 0.975 21 T CB 0.587 69.447 68.868 -0.014 0.000 0.962 21 T HN 0.297 nan 8.240 nan 0.000 0.448 22 I N 5.066 125.707 120.570 0.119 0.000 2.845 22 I HA 0.212 4.351 4.170 -0.052 0.000 0.296 22 I C 0.946 177.030 176.117 -0.055 0.000 1.216 22 I CA 0.353 61.698 61.300 0.075 0.000 1.438 22 I CB 0.058 38.063 38.000 0.009 0.000 1.342 22 I HN 0.813 nan 8.210 nan 0.000 0.577 23 R N 4.545 124.998 120.500 -0.079 0.000 2.829 23 R HA 0.435 4.744 4.340 -0.052 0.000 0.283 23 R C -3.256 173.022 176.300 -0.036 0.000 1.013 23 R CA -1.672 54.344 56.100 -0.139 0.000 0.848 23 R CB 0.359 30.476 30.300 -0.304 0.000 1.291 23 R HN 0.086 nan 8.270 nan 0.000 0.496 24 P HA 0.114 nan 4.420 nan 0.000 0.265 24 P C -2.247 175.137 177.300 0.141 0.000 1.193 24 P CA -0.653 62.487 63.100 0.067 0.000 0.765 24 P CB 0.192 31.910 31.700 0.029 0.000 0.823 25 P HA 0.132 nan 4.420 nan 0.000 0.287 25 P C 0.464 177.898 177.300 0.225 0.000 1.294 25 P CA -0.066 63.137 63.100 0.171 0.000 0.776 25 P CB 1.067 32.837 31.700 0.118 0.000 0.889 26 E N 2.203 122.494 120.200 0.151 0.000 2.265 26 E HA -0.172 4.147 4.350 -0.052 0.000 0.196 26 E C 1.521 178.182 176.600 0.102 0.000 0.996 26 E CA 1.157 57.645 56.400 0.146 0.000 0.832 26 E CB 0.015 29.769 29.700 0.090 0.000 0.756 26 E HN 0.410 nan 8.360 nan 0.000 0.491 27 T N -1.198 113.395 114.554 0.065 0.000 2.929 27 T HA -0.077 4.242 4.350 -0.052 0.000 0.271 27 T C 1.444 176.111 174.700 -0.055 0.000 1.085 27 T CA 1.251 63.361 62.100 0.016 0.000 1.125 27 T CB 0.115 68.990 68.868 0.012 0.000 0.874 27 T HN 0.050 nan 8.240 nan 0.000 0.494 28 V N -0.475 119.401 119.914 -0.064 0.000 2.490 28 V HA 0.206 4.295 4.120 -0.052 0.000 0.238 28 V C 1.914 177.804 176.094 -0.340 0.000 1.056 28 V CA 0.855 63.008 62.300 -0.245 0.000 1.075 28 V CB -0.615 30.991 31.823 -0.361 0.000 0.746 28 V HN 0.393 nan 8.190 nan 0.000 0.479 29 F N 1.809 121.738 119.950 -0.035 0.000 2.502 29 F HA 0.095 4.589 4.527 -0.055 0.000 0.298 29 F C 2.291 178.105 175.800 0.024 0.000 1.111 29 F CA 1.177 59.167 58.000 -0.016 0.000 1.445 29 F CB -0.930 38.070 39.000 0.001 0.000 1.081 29 F HN 0.201 nan 8.300 nan 0.000 0.558 30 G N 0.902 109.781 108.800 0.132 0.000 2.433 30 G HA2 -0.178 3.751 3.960 -0.052 0.000 0.216 30 G HA3 -0.178 3.751 3.960 -0.052 0.000 0.216 30 G C -0.696 174.283 174.900 0.133 0.000 1.186 30 G CA 0.685 45.874 45.100 0.147 0.000 0.779 30 G HN 0.220 nan 8.290 nan 0.000 0.543 31 P HA -0.052 nan 4.420 nan 0.000 0.216 31 P C 2.066 179.288 177.300 -0.130 0.000 1.153 31 P CA 0.852 63.633 63.100 -0.530 0.000 0.844 31 P CB -0.114 31.037 31.700 -0.914 0.000 0.787 32 M N -1.635 117.886 119.600 -0.132 0.000 2.202 32 M HA -0.241 4.208 4.480 -0.052 0.000 0.262 32 M C 2.100 178.392 176.300 -0.013 0.000 1.063 32 M CA 1.935 57.160 55.300 -0.125 0.000 1.097 32 M CB -0.476 31.975 32.600 -0.248 0.000 1.382 32 M HN 0.013 nan 8.290 nan 0.000 0.413 33 H N -1.328 117.768 119.070 0.044 0.000 2.294 33 H HA -0.177 4.351 4.556 -0.047 0.000 0.306 33 H C 2.342 177.824 175.328 0.256 0.000 1.065 33 H CA 2.041 58.185 56.048 0.160 0.000 1.343 33 H CB -0.199 29.706 29.762 0.239 0.000 1.396 33 H HN 0.418 nan 8.280 nan 0.000 0.506 34 H N 0.764 120.109 119.070 0.459 0.000 2.319 34 H HA -0.135 4.392 4.556 -0.050 0.000 0.299 34 H C 2.193 177.696 175.328 0.292 0.000 1.092 34 H CA 1.960 58.258 56.048 0.418 0.000 1.302 34 H CB -0.166 29.860 29.762 0.441 0.000 1.373 34 H HN 0.390 nan 8.280 nan 0.000 0.497 35 L N 0.019 121.439 121.223 0.330 0.000 2.201 35 L HA -0.131 4.178 4.340 -0.052 0.000 0.212 35 L C 2.708 179.574 176.870 -0.008 0.000 1.105 35 L CA 1.247 56.197 54.840 0.183 0.000 0.775 35 L CB -0.467 41.679 42.059 0.146 0.000 0.913 35 L HN 0.254 nan 8.230 nan 0.000 0.440 36 T N -0.126 114.341 114.554 -0.146 0.000 2.708 36 T HA -0.149 4.170 4.350 -0.052 0.000 0.266 36 T C 1.293 175.781 174.700 -0.353 0.000 1.037 36 T CA 1.558 63.432 62.100 -0.375 0.000 1.146 36 T CB -0.255 68.159 68.868 -0.755 0.000 0.865 36 T HN 0.206 nan 8.240 nan 0.000 0.435 37 F N 0.500 120.453 119.950 0.005 0.000 2.765 37 F HA 0.462 4.954 4.527 -0.058 0.000 0.302 37 F C 2.097 177.862 175.800 -0.058 0.000 1.111 37 F CA -0.264 57.722 58.000 -0.024 0.000 1.359 37 F CB -0.168 38.790 39.000 -0.070 0.000 1.097 37 F HN 0.102 nan 8.300 nan 0.000 0.577 38 A N 0.403 123.238 122.820 0.025 0.000 2.030 38 A HA 0.468 4.757 4.320 -0.052 0.000 0.215 38 A C 1.556 179.143 177.584 0.006 0.000 1.164 38 A CA 0.465 52.493 52.037 -0.014 0.000 0.697 38 A CB -0.615 18.377 19.000 -0.012 0.000 0.827 38 A HN 0.156 nan 8.150 nan 0.000 0.457 39 A N 1.406 124.210 122.820 -0.027 0.000 2.407 39 A HA 0.520 4.809 4.320 -0.052 0.000 0.248 39 A C -2.133 175.332 177.584 -0.200 0.000 1.082 39 A CA -1.198 50.672 52.037 -0.278 0.000 0.785 39 A CB -0.283 18.509 19.000 -0.347 0.000 1.020 39 A HN 0.314 nan 8.150 nan 0.000 0.489 40 P HA 0.253 nan 4.420 nan 0.000 0.269 40 P C -0.212 177.195 177.300 0.179 0.000 1.215 40 P CA 0.104 63.147 63.100 -0.094 0.000 0.780 40 P CB 0.620 32.217 31.700 -0.171 0.000 0.898 41 A N 1.885 124.773 122.820 0.113 0.000 2.425 41 A HA 0.397 4.686 4.320 -0.052 0.000 0.249 41 A C 0.492 178.094 177.584 0.030 0.000 1.084 41 A CA 0.203 52.312 52.037 0.121 0.000 0.781 41 A CB -0.318 18.710 19.000 0.048 0.000 1.019 41 A HN 0.544 nan 8.150 nan 0.000 0.490 42 T N 0.755 115.302 114.554 -0.013 0.000 2.856 42 T HA 0.520 4.839 4.350 -0.052 0.000 0.283 42 T C 0.877 175.495 174.700 -0.137 0.000 1.008 42 T CA 0.154 62.153 62.100 -0.169 0.000 0.997 42 T CB 1.257 69.851 68.868 -0.455 0.000 0.992 42 T HN 1.076 nan 8.240 nan 0.000 0.454 43 A N 2.990 125.711 122.820 -0.164 0.000 2.208 43 A HA 0.451 4.739 4.320 -0.052 0.000 0.209 43 A C 2.190 179.535 177.584 -0.399 0.000 1.161 43 A CA 1.034 52.964 52.037 -0.179 0.000 0.782 43 A CB -0.549 18.427 19.000 -0.040 0.000 0.816 43 A HN 0.966 nan 8.150 nan 0.000 0.477 44 A N -0.787 121.570 122.820 -0.772 0.000 2.067 44 A HA 0.057 4.345 4.320 -0.052 0.000 0.217 44 A C 2.293 179.729 177.584 -0.246 0.000 1.156 44 A CA 1.636 53.278 52.037 -0.659 0.000 0.683 44 A CB -0.456 18.120 19.000 -0.708 0.000 0.808 44 A HN 0.487 nan 8.150 nan 0.000 0.455 45 S N -0.147 115.451 115.700 -0.170 0.000 2.356 45 S HA -0.123 4.316 4.470 -0.052 0.000 0.219 45 S C 2.213 176.806 174.600 -0.011 0.000 1.036 45 S CA 2.077 60.244 58.200 -0.054 0.000 0.965 45 S CB -0.614 62.592 63.200 0.010 0.000 0.864 45 S HN 0.745 nan 8.310 nan 0.000 0.471 46 T N 0.445 115.013 114.554 0.023 0.000 2.995 46 T HA 0.031 4.350 4.350 -0.052 0.000 0.269 46 T C 1.676 176.496 174.700 0.199 0.000 1.091 46 T CA 0.860 63.029 62.100 0.114 0.000 1.128 46 T CB -0.460 68.535 68.868 0.212 0.000 0.891 46 T HN 0.253 nan 8.240 nan 0.000 0.492 47 L N 0.720 122.026 121.223 0.138 0.000 2.275 47 L HA 0.190 4.499 4.340 -0.052 0.000 0.215 47 L C 2.602 179.547 176.870 0.126 0.000 1.119 47 L CA 0.620 55.569 54.840 0.183 0.000 0.790 47 L CB -0.998 41.095 42.059 0.058 0.000 0.919 47 L HN 0.549 nan 8.230 nan 0.000 0.443 48 C N -1.348 117.986 119.300 0.058 0.000 2.475 48 C HA -0.035 4.394 4.460 -0.052 0.000 0.279 48 C C 2.621 177.627 174.990 0.027 0.000 1.322 48 C CA 0.296 59.330 59.018 0.028 0.000 1.734 48 C CB -0.814 26.922 27.740 -0.006 0.000 2.005 48 C HN 0.551 nan 8.230 nan 0.000 0.495 49 L N 1.006 122.247 121.223 0.030 0.000 2.044 49 L HA 0.008 4.317 4.340 -0.052 0.000 0.205 49 L C 3.041 179.932 176.870 0.036 0.000 1.075 49 L CA 1.582 56.426 54.840 0.007 0.000 0.747 49 L CB -1.047 40.999 42.059 -0.021 0.000 0.903 49 L HN 0.400 nan 8.230 nan 0.000 0.435 50 A N 0.485 123.363 122.820 0.096 0.000 1.845 50 A HA -0.169 4.120 4.320 -0.052 0.000 0.215 50 A C 2.567 180.189 177.584 0.064 0.000 1.195 50 A CA 1.777 53.883 52.037 0.115 0.000 0.616 50 A CB -0.950 18.200 19.000 0.250 0.000 0.832 50 A HN 0.365 nan 8.150 nan 0.000 0.443 51 A N -1.105 121.763 122.820 0.079 0.000 1.958 51 A HA -0.298 3.990 4.320 -0.052 0.000 0.221 51 A C 2.391 179.967 177.584 -0.014 0.000 1.178 51 A CA 2.039 54.079 52.037 0.005 0.000 0.642 51 A CB -1.545 17.474 19.000 0.032 0.000 0.816 51 A HN 0.782 nan 8.150 nan 0.000 0.453 52 C N -0.461 118.845 119.300 0.010 0.000 2.436 52 C HA -0.131 4.298 4.460 -0.052 0.000 0.277 52 C C 2.640 177.634 174.990 0.007 0.000 1.241 52 C CA 1.557 60.579 59.018 0.007 0.000 1.721 52 C CB -1.364 26.378 27.740 0.004 0.000 2.043 52 C HN 0.727 nan 8.230 nan 0.000 0.472 53 E N -0.012 120.191 120.200 0.006 0.000 2.058 53 E HA -0.247 4.071 4.350 -0.052 0.000 0.194 53 E C 1.947 178.548 176.600 0.002 0.000 0.997 53 E CA 1.269 57.672 56.400 0.005 0.000 0.801 53 E CB -0.436 29.268 29.700 0.008 0.000 0.746 53 E HN 0.521 nan 8.360 nan 0.000 0.450 54 L N 1.129 122.337 121.223 -0.026 0.000 2.137 54 L HA -0.166 4.143 4.340 -0.052 0.000 0.213 54 L C 2.262 179.171 176.870 0.064 0.000 1.085 54 L CA 1.593 56.411 54.840 -0.036 0.000 0.760 54 L CB -0.366 41.578 42.059 -0.192 0.000 0.893 54 L HN 0.161 nan 8.230 nan 0.000 0.434 55 V N -4.036 115.916 119.914 0.064 0.000 3.649 55 V HA 0.594 4.683 4.120 -0.052 0.000 0.275 55 V C 1.400 177.544 176.094 0.084 0.000 1.281 55 V CA 0.695 63.071 62.300 0.128 0.000 1.143 55 V CB -0.095 31.800 31.823 0.119 0.000 0.892 55 V HN 0.559 nan 8.190 nan 0.000 0.441 56 G N -0.004 108.830 108.800 0.055 0.000 3.038 56 G HA2 -0.045 3.884 3.960 -0.052 0.000 0.197 56 G HA3 -0.045 3.884 3.960 -0.052 0.000 0.197 56 G C 0.849 175.764 174.900 0.025 0.000 1.925 56 G CA 0.042 45.166 45.100 0.040 0.000 1.405 56 G HN 1.373 nan 8.290 nan 0.000 0.524 57 G N 1.380 110.194 108.800 0.023 0.000 2.945 57 G HA2 0.381 4.310 3.960 -0.052 0.000 0.248 57 G HA3 0.381 4.310 3.960 -0.052 0.000 0.248 57 G C 0.136 175.041 174.900 0.008 0.000 1.250 57 G CA 1.029 46.138 45.100 0.014 0.000 0.886 57 G HN 1.284 nan 8.290 nan 0.000 0.609 58 D N -2.195 118.207 120.400 0.002 0.000 2.253 58 D HA 0.295 4.904 4.640 -0.052 0.000 0.249 58 D C 1.519 177.812 176.300 -0.012 0.000 1.049 58 D CA -0.756 53.243 54.000 -0.003 0.000 0.929 58 D CB 1.077 41.874 40.800 -0.004 0.000 1.176 58 D HN 0.554 nan 8.370 nan 0.000 0.437 59 R N 1.042 121.532 120.500 -0.018 0.000 2.070 59 R HA -0.194 4.115 4.340 -0.052 0.000 0.233 59 R C 1.791 178.061 176.300 -0.050 0.000 1.137 59 R CA 1.632 57.712 56.100 -0.033 0.000 0.945 59 R CB -1.302 28.974 30.300 -0.041 0.000 0.845 59 R HN 0.538 nan 8.270 nan 0.000 0.430 60 S N 1.056 116.729 115.700 -0.045 0.000 2.421 60 S HA -0.329 4.109 4.470 -0.052 0.000 0.239 60 S C 2.019 176.581 174.600 -0.064 0.000 1.054 60 S CA 1.875 60.043 58.200 -0.053 0.000 1.035 60 S CB -0.588 62.599 63.200 -0.022 0.000 0.840 60 S HN 0.563 nan 8.310 nan 0.000 0.475 61 Q N 1.142 120.916 119.800 -0.043 0.000 2.084 61 Q HA 0.077 4.386 4.340 -0.052 0.000 0.202 61 Q C 2.427 178.393 176.000 -0.057 0.000 0.978 61 Q CA 1.485 57.266 55.803 -0.037 0.000 0.844 61 Q CB -0.419 28.307 28.738 -0.019 0.000 0.898 61 Q HN 0.820 nan 8.270 nan 0.000 0.426 62 A N -0.119 122.662 122.820 -0.065 0.000 2.251 62 A HA -0.004 4.285 4.320 -0.052 0.000 0.209 62 A C 1.759 179.262 177.584 -0.135 0.000 1.187 62 A CA 0.100 52.093 52.037 -0.074 0.000 0.823 62 A CB -0.184 18.788 19.000 -0.045 0.000 0.846 62 A HN 0.273 nan 8.150 nan 0.000 0.486 63 M N 0.454 119.929 119.600 -0.208 0.000 2.149 63 M HA -0.121 4.328 4.480 -0.052 0.000 0.261 63 M C 2.090 178.075 176.300 -0.525 0.000 1.064 63 M CA 1.778 56.840 55.300 -0.397 0.000 1.102 63 M CB -0.585 31.694 32.600 -0.534 0.000 1.369 63 M HN 0.411 nan 8.290 nan 0.000 0.408 64 A N -0.476 122.125 122.820 -0.365 0.000 1.877 64 A HA 0.023 4.312 4.320 -0.052 0.000 0.216 64 A C 2.366 179.888 177.584 -0.104 0.000 1.186 64 A CA 2.216 54.132 52.037 -0.202 0.000 0.620 64 A CB -1.454 17.510 19.000 -0.060 0.000 0.822 64 A HN 0.626 nan 8.150 nan 0.000 0.443 65 A N -0.184 122.584 122.820 -0.086 0.000 1.873 65 A HA 0.191 4.480 4.320 -0.052 0.000 0.215 65 A C 2.542 180.095 177.584 -0.052 0.000 1.186 65 A CA 2.122 54.130 52.037 -0.049 0.000 0.616 65 A CB -1.190 17.793 19.000 -0.028 0.000 0.823 65 A HN 1.159 nan 8.150 nan 0.000 0.442 66 A N -0.082 122.695 122.820 -0.071 0.000 1.948 66 A HA 0.030 4.319 4.320 -0.052 0.000 0.220 66 A C 2.471 180.051 177.584 -0.007 0.000 1.177 66 A CA 2.451 54.459 52.037 -0.048 0.000 0.636 66 A CB -0.993 17.966 19.000 -0.070 0.000 0.815 66 A HN 1.111 nan 8.150 nan 0.000 0.449 67 A N -0.459 122.350 122.820 -0.017 0.000 1.898 67 A HA 0.230 4.519 4.320 -0.052 0.000 0.216 67 A C 2.506 180.147 177.584 0.096 0.000 1.181 67 A CA 1.933 54.032 52.037 0.104 0.000 0.620 67 A CB -0.961 18.184 19.000 0.242 0.000 0.819 67 A HN 1.071 nan 8.150 nan 0.000 0.442 68 A N -0.021 122.806 122.820 0.012 0.000 1.898 68 A HA -0.046 4.243 4.320 -0.052 0.000 0.216 68 A C 2.090 179.618 177.584 -0.093 0.000 1.181 68 A CA 1.420 53.407 52.037 -0.083 0.000 0.620 68 A CB -0.598 18.298 19.000 -0.174 0.000 0.819 68 A HN 0.483 nan 8.150 nan 0.000 0.442 69 I N -1.132 119.409 120.570 -0.047 0.000 2.286 69 I HA -0.285 3.854 4.170 -0.052 0.000 0.248 69 I C 2.495 178.611 176.117 -0.000 0.000 1.115 69 I CA 1.893 63.170 61.300 -0.039 0.000 1.392 69 I CB -0.417 37.561 38.000 -0.036 0.000 1.065 69 I HN 0.605 nan 8.210 nan 0.000 0.418 70 H N 1.124 120.183 119.070 -0.019 0.000 2.363 70 H HA -0.083 4.438 4.556 -0.058 0.000 0.301 70 H C 2.132 177.468 175.328 0.013 0.000 1.074 70 H CA 1.576 57.646 56.048 0.036 0.000 1.354 70 H CB -0.062 29.710 29.762 0.018 0.000 1.397 70 H HN 0.161 nan 8.280 nan 0.000 0.516 71 L N -0.516 120.647 121.223 -0.099 0.000 2.046 71 L HA -0.151 4.157 4.340 -0.052 0.000 0.208 71 L C 2.509 179.245 176.870 -0.222 0.000 1.077 71 L CA 1.029 55.767 54.840 -0.169 0.000 0.747 71 L CB -0.353 41.684 42.059 -0.037 0.000 0.896 71 L HN 0.208 nan 8.230 nan 0.000 0.432 72 V N -0.539 119.265 119.914 -0.184 0.000 2.407 72 V HA -0.311 3.778 4.120 -0.052 0.000 0.248 72 V C 2.471 178.476 176.094 -0.149 0.000 1.055 72 V CA 2.112 64.310 62.300 -0.170 0.000 1.049 72 V CB -0.753 30.983 31.823 -0.145 0.000 0.662 72 V HN 0.586 nan 8.190 nan 0.000 0.455 73 H N 1.017 119.951 119.070 -0.228 0.000 2.326 73 H HA -0.038 4.486 4.556 -0.052 0.000 0.301 73 H C 2.114 177.311 175.328 -0.219 0.000 1.081 73 H CA 1.941 57.860 56.048 -0.214 0.000 1.334 73 H CB -0.417 29.206 29.762 -0.231 0.000 1.385 73 H HN 0.280 nan 8.280 nan 0.000 0.504 74 A N 1.582 123.940 122.820 -0.769 0.000 1.892 74 A HA -0.174 4.115 4.320 -0.052 0.000 0.218 74 A C 2.728 180.105 177.584 -0.345 0.000 1.188 74 A CA 2.432 54.073 52.037 -0.660 0.000 0.631 74 A CB -1.645 17.037 19.000 -0.529 0.000 0.822 74 A HN 0.718 nan 8.150 nan 0.000 0.447 75 A N -0.260 122.373 122.820 -0.312 0.000 1.892 75 A HA 0.069 4.358 4.320 -0.052 0.000 0.218 75 A C 2.549 179.918 177.584 -0.359 0.000 1.188 75 A CA 2.574 54.416 52.037 -0.325 0.000 0.631 75 A CB -1.166 17.644 19.000 -0.317 0.000 0.822 75 A HN 1.222 nan 8.150 nan 0.000 0.447 76 A N -1.826 120.843 122.820 -0.250 0.000 1.933 76 A HA -0.102 4.187 4.320 -0.052 0.000 0.218 76 A C 2.142 179.702 177.584 -0.041 0.000 1.175 76 A CA 1.721 53.675 52.037 -0.138 0.000 0.628 76 A CB -0.779 18.175 19.000 -0.076 0.000 0.814 76 A HN 0.748 nan 8.150 nan 0.000 0.444 77 Y N 0.549 120.734 120.300 -0.190 0.000 2.145 77 Y HA -0.174 4.347 4.550 -0.049 0.000 0.286 77 Y C 2.369 178.335 175.900 0.110 0.000 1.145 77 Y CA 1.900 59.968 58.100 -0.052 0.000 1.148 77 Y CB -0.436 37.905 38.460 -0.198 0.000 0.981 77 Y HN 0.059 nan 8.280 nan 0.000 0.507 78 V N 0.232 120.166 119.914 0.035 0.000 2.343 78 V HA -0.355 3.734 4.120 -0.052 0.000 0.247 78 V C 2.233 178.415 176.094 0.146 0.000 1.051 78 V CA 2.473 64.816 62.300 0.073 0.000 1.036 78 V CB -0.795 31.095 31.823 0.112 0.000 0.654 78 V HN 0.559 nan 8.190 nan 0.000 0.451 79 H N 0.103 119.147 119.070 -0.044 0.000 2.389 79 H HA -0.150 4.377 4.556 -0.049 0.000 0.299 79 H C 2.378 177.655 175.328 -0.085 0.000 1.081 79 H CA 1.384 57.401 56.048 -0.051 0.000 1.345 79 H CB 0.206 29.942 29.762 -0.044 0.000 1.393 79 H HN 0.674 nan 8.280 nan 0.000 0.520 80 E N 0.607 120.797 120.200 -0.016 0.000 2.338 80 E HA -0.153 4.166 4.350 -0.052 0.000 0.197 80 E C 0.869 177.277 176.600 -0.321 0.000 1.007 80 E CA 1.000 57.296 56.400 -0.173 0.000 0.849 80 E CB -0.001 29.554 29.700 -0.240 0.000 0.774 80 E HN 0.591 nan 8.360 nan 0.000 0.506 81 H N 0.281 119.288 119.070 -0.104 0.000 2.520 81 H HA 0.261 4.785 4.556 -0.053 0.000 0.284 81 H C 0.063 175.399 175.328 0.012 0.000 1.037 81 H CA -0.227 55.796 56.048 -0.041 0.000 1.168 81 H CB 0.267 29.968 29.762 -0.103 0.000 1.497 81 H HN 0.159 nan 8.280 nan 0.000 0.547 82 L N 2.908 124.141 121.223 0.016 0.000 2.455 82 L HA 0.110 4.419 4.340 -0.052 0.000 0.272 82 L C -1.895 174.919 176.870 -0.094 0.000 1.174 82 L CA -1.620 53.179 54.840 -0.068 0.000 0.869 82 L CB 0.448 42.448 42.059 -0.099 0.000 1.130 82 L HN -0.119 nan 8.230 nan 0.000 0.474 83 P HA 0.104 nan 4.420 nan 0.000 0.269 83 P C -0.838 176.415 177.300 -0.080 0.000 1.263 83 P CA 0.174 63.205 63.100 -0.116 0.000 0.813 83 P CB 0.189 31.793 31.700 -0.161 0.000 0.868 84 L N 3.358 124.548 121.223 -0.055 0.000 2.255 84 L HA 0.186 4.495 4.340 -0.052 0.000 0.289 84 L C 1.927 178.777 176.870 -0.034 0.000 1.046 84 L CA -0.300 54.512 54.840 -0.046 0.000 0.816 84 L CB 1.089 43.124 42.059 -0.040 0.000 1.197 84 L HN 0.367 nan 8.230 nan 0.000 0.427 85 T N -1.558 112.976 114.554 -0.034 0.000 2.788 85 T HA -0.198 4.121 4.350 -0.052 0.000 0.268 85 T C 1.052 175.741 174.700 -0.019 0.000 1.044 85 T CA 1.461 63.546 62.100 -0.025 0.000 1.139 85 T CB -0.261 68.592 68.868 -0.026 0.000 0.867 85 T HN 0.711 nan 8.240 nan 0.000 0.454 86 D N 0.730 121.119 120.400 -0.019 0.000 2.319 86 D HA 0.290 4.899 4.640 -0.052 0.000 0.230 86 D C 1.436 177.730 176.300 -0.011 0.000 1.094 86 D CA 0.311 54.303 54.000 -0.014 0.000 0.856 86 D CB -0.895 39.898 40.800 -0.013 0.000 0.915 86 D HN 0.569 nan 8.370 nan 0.000 0.517 87 G N 0.100 108.893 108.800 -0.012 0.000 2.283 87 G HA2 -0.399 3.530 3.960 -0.052 0.000 0.280 87 G HA3 -0.399 3.530 3.960 -0.052 0.000 0.280 87 G C 1.063 175.958 174.900 -0.009 0.000 1.029 87 G CA 0.691 45.786 45.100 -0.009 0.000 0.840 87 G HN 0.422 nan 8.290 nan 0.000 0.505 88 S N -0.014 115.680 115.700 -0.010 0.000 2.351 88 S HA -0.063 4.376 4.470 -0.052 0.000 0.220 88 S C 1.742 176.339 174.600 -0.005 0.000 1.035 88 S CA 1.646 59.843 58.200 -0.005 0.000 1.031 88 S CB -0.110 63.087 63.200 -0.004 0.000 0.928 88 S HN 1.038 nan 8.310 nan 0.000 0.433 89 R N 2.117 122.611 120.500 -0.010 0.000 2.459 89 R HA 0.439 4.748 4.340 -0.052 0.000 0.281 89 R C -2.741 173.551 176.300 -0.013 0.000 1.050 89 R CA -1.838 54.254 56.100 -0.013 0.000 1.055 89 R CB -0.118 30.170 30.300 -0.019 0.000 1.045 89 R HN 0.156 nan 8.270 nan 0.000 0.495 90 P HA -0.039 nan 4.420 nan 0.000 0.259 90 P C -0.094 177.205 177.300 -0.001 0.000 1.211 90 P CA -0.149 62.947 63.100 -0.008 0.000 0.810 90 P CB 0.523 32.218 31.700 -0.008 0.000 0.815 91 V N 4.452 124.367 119.914 0.002 0.000 2.500 91 V HA -0.069 4.020 4.120 -0.052 0.000 0.267 91 V C 1.510 177.616 176.094 0.020 0.000 0.977 91 V CA 0.559 62.866 62.300 0.011 0.000 1.151 91 V CB -1.444 30.386 31.823 0.012 0.000 1.013 91 V HN 0.693 nan 8.190 nan 0.000 0.467 92 S N 4.824 120.540 115.700 0.026 0.000 2.632 92 S HA 0.362 4.801 4.470 -0.052 0.000 0.271 92 S C 1.092 175.726 174.600 0.056 0.000 1.260 92 S CA -0.743 57.480 58.200 0.038 0.000 1.010 92 S CB 1.584 64.807 63.200 0.037 0.000 0.965 92 S HN 0.509 nan 8.310 nan 0.000 0.534 93 K N 1.639 122.074 120.400 0.058 0.000 2.074 93 K HA -0.058 4.231 4.320 -0.052 0.000 0.209 93 K C -0.818 175.831 176.600 0.081 0.000 1.048 93 K CA 1.480 57.805 56.287 0.062 0.000 0.926 93 K CB -2.206 30.328 32.500 0.057 0.000 0.713 93 K HN 0.545 nan 8.250 nan 0.000 0.444 94 P HA -0.290 nan 4.420 nan 0.000 0.224 94 P C -0.158 177.209 177.300 0.111 0.000 1.031 94 P CA 2.905 66.091 63.100 0.144 0.000 1.031 94 P CB -0.330 31.513 31.700 0.238 0.000 0.742 95 A N -1.640 121.261 122.820 0.135 0.000 2.462 95 A HA -0.219 4.070 4.320 -0.052 0.000 0.294 95 A C 0.734 178.329 177.584 0.017 0.000 1.461 95 A CA 0.800 52.905 52.037 0.113 0.000 0.765 95 A CB -2.477 16.573 19.000 0.084 0.000 1.071 95 A HN 0.476 nan 8.150 nan 0.000 0.401 96 I N -2.855 117.667 120.570 -0.080 0.000 3.381 96 I HA 0.252 4.391 4.170 -0.052 0.000 0.275 96 I C 0.641 176.521 176.117 -0.395 0.000 1.252 96 I CA -0.632 60.522 61.300 -0.243 0.000 1.292 96 I CB 0.360 38.116 38.000 -0.407 0.000 1.396 96 I HN 0.414 nan 8.210 nan 0.000 0.637 97 Q N 2.231 121.848 119.800 -0.304 0.000 2.314 97 Q HA 0.254 4.563 4.340 -0.052 0.000 0.258 97 Q C -0.891 174.883 176.000 -0.376 0.000 0.954 97 Q CA 0.173 55.832 55.803 -0.241 0.000 0.890 97 Q CB 0.651 29.335 28.738 -0.089 0.000 1.210 97 Q HN 0.586 nan 8.270 nan 0.000 0.410 98 H N 2.263 121.343 119.070 0.016 0.000 2.718 98 H HA 0.121 4.646 4.556 -0.052 0.000 0.295 98 H C 0.649 175.954 175.328 -0.038 0.000 1.051 98 H CA -0.304 55.757 56.048 0.022 0.000 1.260 98 H CB 1.301 31.081 29.762 0.029 0.000 1.403 98 H HN 0.608 nan 8.280 nan 0.000 0.488 99 K N 3.038 123.427 120.400 -0.018 0.000 2.057 99 K HA -0.063 4.226 4.320 -0.052 0.000 0.206 99 K C -0.380 175.985 176.600 -0.392 0.000 1.050 99 K CA 1.276 57.368 56.287 -0.325 0.000 0.935 99 K CB 0.367 32.421 32.500 -0.743 0.000 0.715 99 K HN 0.295 nan 8.250 nan 0.000 0.439 100 Y N -0.285 120.015 120.300 0.000 0.000 2.496 100 Y HA 0.440 4.958 4.550 -0.052 0.000 0.331 100 Y C 0.895 176.801 175.900 0.009 0.000 1.140 100 Y CA -0.903 57.194 58.100 -0.005 0.000 1.166 100 Y CB 1.209 39.664 38.460 -0.007 0.000 1.249 100 Y HN 0.023 nan 8.280 nan 0.000 0.479 101 G N 0.937 109.833 108.800 0.161 0.000 2.634 101 G HA2 0.240 4.168 3.960 -0.052 0.000 0.255 101 G HA3 0.240 4.168 3.960 -0.052 0.000 0.255 101 G C -1.949 172.968 174.900 0.027 0.000 1.205 101 G CA -1.124 44.011 45.100 0.058 0.000 0.884 101 G HN 0.429 nan 8.290 nan 0.000 0.549 102 P HA -0.212 nan 4.420 nan 0.000 0.215 102 P C 1.707 178.982 177.300 -0.042 0.000 1.163 102 P CA 1.851 64.915 63.100 -0.061 0.000 0.894 102 P CB 0.024 31.676 31.700 -0.080 0.000 0.791 103 N N -0.389 118.291 118.700 -0.033 0.000 2.036 103 N HA -0.147 4.562 4.740 -0.052 0.000 0.195 103 N C 1.494 176.984 175.510 -0.034 0.000 1.037 103 N CA 1.743 54.772 53.050 -0.036 0.000 0.855 103 N CB -1.841 36.629 38.487 -0.028 0.000 1.033 103 N HN 0.035 nan 8.380 nan 0.000 0.423 104 V N 0.842 120.739 119.914 -0.027 0.000 2.594 104 V HA -0.168 3.921 4.120 -0.052 0.000 0.253 104 V C 2.296 178.352 176.094 -0.064 0.000 1.069 104 V CA 1.742 64.002 62.300 -0.067 0.000 1.082 104 V CB -0.709 31.059 31.823 -0.092 0.000 0.680 104 V HN 0.349 nan 8.190 nan 0.000 0.469 105 E N -0.087 120.112 120.200 -0.001 0.000 2.016 105 E HA -0.177 4.142 4.350 -0.052 0.000 0.190 105 E C 2.164 178.808 176.600 0.073 0.000 0.985 105 E CA 1.165 57.595 56.400 0.050 0.000 0.802 105 E CB -0.286 29.469 29.700 0.091 0.000 0.762 105 E HN 0.410 nan 8.360 nan 0.000 0.448 106 L N 1.630 122.857 121.223 0.006 0.000 1.997 106 L HA -0.256 4.053 4.340 -0.052 0.000 0.216 106 L C 2.118 179.044 176.870 0.094 0.000 1.074 106 L CA 1.811 56.616 54.840 -0.057 0.000 0.763 106 L CB -0.629 41.344 42.059 -0.144 0.000 0.890 106 L HN 0.124 nan 8.230 nan 0.000 0.434 107 L N -1.349 119.884 121.223 0.018 0.000 2.017 107 L HA -0.210 4.099 4.340 -0.052 0.000 0.208 107 L C 2.370 179.238 176.870 -0.005 0.000 1.073 107 L CA 1.850 56.693 54.840 0.005 0.000 0.745 107 L CB -1.276 40.760 42.059 -0.038 0.000 0.894 107 L HN 0.300 nan 8.230 nan 0.000 0.432 108 T N -0.159 114.370 114.554 -0.042 0.000 2.759 108 T HA -0.145 4.174 4.350 -0.052 0.000 0.269 108 T C 1.844 176.505 174.700 -0.065 0.000 1.042 108 T CA 1.330 63.375 62.100 -0.092 0.000 1.140 108 T CB -0.587 68.200 68.868 -0.135 0.000 0.864 108 T HN 0.591 nan 8.240 nan 0.000 0.455 109 G N 1.378 110.177 108.800 -0.002 0.000 2.432 109 G HA2 -0.185 3.744 3.960 -0.052 0.000 0.219 109 G HA3 -0.185 3.744 3.960 -0.052 0.000 0.219 109 G C 1.219 176.050 174.900 -0.115 0.000 1.135 109 G CA 0.657 45.682 45.100 -0.126 0.000 0.767 109 G HN 0.394 nan 8.290 nan 0.000 0.550 110 D N 0.285 120.696 120.400 0.019 0.000 2.347 110 D HA 0.022 4.631 4.640 -0.052 0.000 0.215 110 D C 2.397 178.698 176.300 0.001 0.000 0.976 110 D CA 0.882 54.899 54.000 0.028 0.000 0.884 110 D CB 0.037 40.877 40.800 0.066 0.000 0.915 110 D HN 0.371 nan 8.370 nan 0.000 0.526 111 G N 0.050 108.831 108.800 -0.033 0.000 2.762 111 G HA2 -0.011 3.918 3.960 -0.052 0.000 0.209 111 G HA3 -0.011 3.918 3.960 -0.052 0.000 0.209 111 G C 1.539 176.422 174.900 -0.028 0.000 1.134 111 G CA -0.158 44.918 45.100 -0.039 0.000 0.781 111 G HN 0.094 nan 8.290 nan 0.000 0.528 112 I N 1.243 121.771 120.570 -0.069 0.000 2.133 112 I HA -0.087 4.052 4.170 -0.052 0.000 0.238 112 I C 2.895 179.000 176.117 -0.020 0.000 1.074 112 I CA 0.735 61.989 61.300 -0.076 0.000 1.342 112 I CB -1.130 36.784 38.000 -0.144 0.000 1.053 112 I HN -0.014 nan 8.210 nan 0.000 0.404 113 V N 2.963 122.840 119.914 -0.061 0.000 2.219 113 V HA -0.213 3.876 4.120 -0.052 0.000 0.248 113 V C -0.024 176.048 176.094 -0.038 0.000 1.053 113 V CA 2.701 64.953 62.300 -0.080 0.000 1.009 113 V CB -2.331 29.477 31.823 -0.026 0.000 0.636 113 V HN 0.294 nan 8.190 nan 0.000 0.445 114 P HA -0.244 nan 4.420 nan 0.000 0.217 114 P C 1.741 179.123 177.300 0.136 0.000 1.148 114 P CA 1.796 65.019 63.100 0.204 0.000 0.828 114 P CB -0.247 31.551 31.700 0.163 0.000 0.783 115 F N 1.385 121.321 119.950 -0.023 0.000 2.269 115 F HA -0.005 4.488 4.527 -0.056 0.000 0.301 115 F C 2.330 178.088 175.800 -0.071 0.000 1.082 115 F CA 1.597 59.583 58.000 -0.022 0.000 1.360 115 F CB -0.708 38.274 39.000 -0.030 0.000 1.041 115 F HN -0.095 nan 8.300 nan 0.000 0.512 116 G N -0.443 108.278 108.800 -0.131 0.000 2.422 116 G HA2 -0.266 3.663 3.960 -0.052 0.000 0.218 116 G HA3 -0.266 3.663 3.960 -0.052 0.000 0.218 116 G C 1.338 176.012 174.900 -0.378 0.000 1.146 116 G CA 0.772 45.682 45.100 -0.316 0.000 0.769 116 G HN 0.360 nan 8.290 nan 0.000 0.547 117 F N 0.627 120.543 119.950 -0.056 0.000 2.512 117 F HA 0.205 4.702 4.527 -0.050 0.000 0.296 117 F C 2.368 178.100 175.800 -0.113 0.000 1.110 117 F CA 0.563 58.524 58.000 -0.065 0.000 1.446 117 F CB -0.110 38.867 39.000 -0.037 0.000 1.092 117 F HN 0.240 nan 8.300 nan 0.000 0.554 118 E N 0.782 120.940 120.200 -0.071 0.000 2.072 118 E HA -0.143 4.176 4.350 -0.052 0.000 0.190 118 E C 2.196 178.655 176.600 -0.235 0.000 0.982 118 E CA 0.839 57.133 56.400 -0.177 0.000 0.803 118 E CB -0.138 29.360 29.700 -0.337 0.000 0.755 118 E HN 0.366 nan 8.360 nan 0.000 0.453 119 L N 0.690 121.696 121.223 -0.362 0.000 2.042 119 L HA -0.218 4.091 4.340 -0.052 0.000 0.210 119 L C 2.547 179.386 176.870 -0.052 0.000 1.076 119 L CA 0.875 55.591 54.840 -0.207 0.000 0.749 119 L CB -0.365 41.613 42.059 -0.135 0.000 0.893 119 L HN 0.256 nan 8.230 nan 0.000 0.432 120 L N -0.507 120.700 121.223 -0.027 0.000 2.005 120 L HA -0.178 4.131 4.340 -0.052 0.000 0.207 120 L C 2.889 179.774 176.870 0.026 0.000 1.072 120 L CA 1.244 56.099 54.840 0.025 0.000 0.744 120 L CB -0.777 41.334 42.059 0.086 0.000 0.895 120 L HN 0.221 nan 8.230 nan 0.000 0.433 121 A N 0.149 122.986 122.820 0.028 0.000 1.978 121 A HA -0.139 4.150 4.320 -0.052 0.000 0.220 121 A C 2.265 179.852 177.584 0.004 0.000 1.170 121 A CA 1.808 53.855 52.037 0.017 0.000 0.636 121 A CB -1.064 17.945 19.000 0.015 0.000 0.810 121 A HN 0.489 nan 8.150 nan 0.000 0.448 122 G N -0.664 108.130 108.800 -0.009 0.000 2.777 122 G HA2 0.068 3.997 3.960 -0.052 0.000 0.211 122 G HA3 0.068 3.997 3.960 -0.052 0.000 0.211 122 G C 1.602 176.510 174.900 0.013 0.000 1.149 122 G CA 1.087 46.185 45.100 -0.005 0.000 0.785 122 G HN 0.770 nan 8.290 nan 0.000 0.536 123 S N 0.103 115.815 115.700 0.020 0.000 2.515 123 S HA 0.081 4.520 4.470 -0.052 0.000 0.231 123 S C 0.902 175.515 174.600 0.022 0.000 0.987 123 S CA -0.205 58.014 58.200 0.032 0.000 0.936 123 S CB -0.149 63.068 63.200 0.028 0.000 0.766 123 S HN -0.022 nan 8.310 nan 0.000 0.528 124 V N 3.348 123.272 119.914 0.016 0.000 2.475 124 V HA 0.092 4.180 4.120 -0.052 0.000 0.292 124 V C 0.222 176.324 176.094 0.013 0.000 1.003 124 V CA 0.179 62.486 62.300 0.013 0.000 1.120 124 V CB -0.366 31.463 31.823 0.010 0.000 0.937 124 V HN 0.412 nan 8.190 nan 0.000 0.476 125 D N 6.486 126.894 120.400 0.013 0.000 2.232 125 D HA 0.366 4.975 4.640 -0.052 0.000 0.242 125 D C -1.487 174.819 176.300 0.010 0.000 1.093 125 D CA -2.004 52.004 54.000 0.013 0.000 0.845 125 D CB 2.107 42.914 40.800 0.013 0.000 1.124 125 D HN 0.202 nan 8.370 nan 0.000 0.467 126 P HA -0.056 nan 4.420 nan 0.000 0.218 126 P C 0.269 177.574 177.300 0.007 0.000 1.148 126 P CA 0.840 63.944 63.100 0.008 0.000 0.822 126 P CB 0.204 31.908 31.700 0.008 0.000 0.784 127 A N -0.784 122.041 122.820 0.008 0.000 2.503 127 A HA 0.121 4.410 4.320 -0.052 0.000 0.263 127 A C 0.391 177.979 177.584 0.007 0.000 1.360 127 A CA 0.197 52.239 52.037 0.007 0.000 0.969 127 A CB -0.603 18.402 19.000 0.007 0.000 1.000 127 A HN -0.039 nan 8.150 nan 0.000 0.530 128 R N -1.252 119.253 120.500 0.007 0.000 2.574 128 R HA 0.387 4.696 4.340 -0.052 0.000 0.288 128 R C 0.097 176.401 176.300 0.006 0.000 1.004 128 R CA -0.263 55.841 56.100 0.007 0.000 0.895 128 R CB 1.153 31.457 30.300 0.007 0.000 1.191 128 R HN 0.234 nan 8.270 nan 0.000 0.444 129 T N 0.260 114.818 114.554 0.006 0.000 2.814 129 T HA -0.058 4.261 4.350 -0.052 0.000 0.254 129 T C 0.835 175.538 174.700 0.006 0.000 1.037 129 T CA 1.030 63.133 62.100 0.006 0.000 1.143 129 T CB 0.088 68.960 68.868 0.006 0.000 0.866 129 T HN 0.494 nan 8.240 nan 0.000 0.431 130 D N 1.355 121.759 120.400 0.007 0.000 2.317 130 D HA -0.045 4.564 4.640 -0.052 0.000 0.211 130 D C 1.421 177.725 176.300 0.008 0.000 0.966 130 D CA 0.485 54.490 54.000 0.007 0.000 0.876 130 D CB -0.315 40.490 40.800 0.009 0.000 0.927 130 D HN 0.259 nan 8.370 nan 0.000 0.519 131 D N 1.157 121.562 120.400 0.007 0.000 2.192 131 D HA -0.172 4.437 4.640 -0.052 0.000 0.189 131 D C -0.661 175.644 176.300 0.008 0.000 1.007 131 D CA 1.646 55.651 54.000 0.008 0.000 0.859 131 D CB -0.721 40.083 40.800 0.008 0.000 0.936 131 D HN 0.251 nan 8.370 nan 0.000 0.447 132 P HA -0.117 nan 4.420 nan 0.000 0.218 132 P C 0.728 178.031 177.300 0.005 0.000 1.149 132 P CA 1.340 64.443 63.100 0.005 0.000 0.817 132 P CB 0.118 31.820 31.700 0.003 0.000 0.785 133 D N -0.221 120.182 120.400 0.006 0.000 2.162 133 D HA -0.039 4.570 4.640 -0.052 0.000 0.203 133 D C 2.237 178.542 176.300 0.009 0.000 0.967 133 D CA 0.826 54.830 54.000 0.006 0.000 0.840 133 D CB -0.006 40.798 40.800 0.006 0.000 0.972 133 D HN 0.217 nan 8.370 nan 0.000 0.482 134 R N 0.289 120.796 120.500 0.011 0.000 2.075 134 R HA 0.099 4.408 4.340 -0.052 0.000 0.226 134 R C 2.510 178.820 176.300 0.016 0.000 1.114 134 R CA 0.493 56.601 56.100 0.014 0.000 0.972 134 R CB -0.055 30.253 30.300 0.013 0.000 0.869 134 R HN 0.182 nan 8.270 nan 0.000 0.437 135 I N 0.840 121.419 120.570 0.016 0.000 2.614 135 I HA -0.212 3.927 4.170 -0.052 0.000 0.258 135 I C 2.077 178.209 176.117 0.025 0.000 1.189 135 I CA 0.650 61.964 61.300 0.023 0.000 1.462 135 I CB -0.065 37.948 38.000 0.021 0.000 1.092 135 I HN 0.132 nan 8.210 nan 0.000 0.442 136 L N 0.727 121.958 121.223 0.013 0.000 2.095 136 L HA -0.067 4.242 4.340 -0.052 0.000 0.204 136 L C 2.589 179.462 176.870 0.004 0.000 1.080 136 L CA 1.543 56.385 54.840 0.002 0.000 0.759 136 L CB -0.522 41.533 42.059 -0.005 0.000 0.914 136 L HN 0.032 nan 8.230 nan 0.000 0.439 137 R N -1.189 119.318 120.500 0.011 0.000 2.075 137 R HA -0.107 4.202 4.340 -0.052 0.000 0.232 137 R C 2.101 178.416 176.300 0.025 0.000 1.126 137 R CA 1.627 57.735 56.100 0.014 0.000 0.963 137 R CB -0.227 30.082 30.300 0.015 0.000 0.858 137 R HN 0.298 nan 8.270 nan 0.000 0.435 138 V N 1.115 121.049 119.914 0.034 0.000 2.427 138 V HA -0.231 3.858 4.120 -0.052 0.000 0.248 138 V C 2.261 178.406 176.094 0.086 0.000 1.051 138 V CA 1.592 63.921 62.300 0.049 0.000 1.048 138 V CB -0.268 31.581 31.823 0.043 0.000 0.666 138 V HN 0.365 nan 8.190 nan 0.000 0.456 139 I N -0.447 120.178 120.570 0.091 0.000 2.361 139 I HA -0.253 3.886 4.170 -0.052 0.000 0.251 139 I C 2.115 178.276 176.117 0.074 0.000 1.133 139 I CA 1.631 63.015 61.300 0.140 0.000 1.413 139 I CB -0.117 37.903 38.000 0.033 0.000 1.073 139 I HN 0.293 nan 8.210 nan 0.000 0.424 140 I N -0.061 120.524 120.570 0.025 0.000 2.333 140 I HA -0.194 3.945 4.170 -0.052 0.000 0.246 140 I C 2.446 178.585 176.117 0.035 0.000 1.106 140 I CA 0.897 62.200 61.300 0.005 0.000 1.411 140 I CB -0.475 37.521 38.000 -0.007 0.000 1.082 140 I HN 0.165 nan 8.210 nan 0.000 0.420 141 E N 1.264 121.491 120.200 0.046 0.000 2.058 141 E HA -0.191 4.128 4.350 -0.052 0.000 0.194 141 E C 2.297 178.935 176.600 0.064 0.000 0.997 141 E CA 1.418 57.844 56.400 0.043 0.000 0.801 141 E CB -0.242 29.480 29.700 0.037 0.000 0.746 141 E HN 0.534 nan 8.360 nan 0.000 0.450 142 I N 1.569 122.203 120.570 0.107 0.000 2.113 142 I HA -0.283 3.856 4.170 -0.052 0.000 0.238 142 I C 2.718 178.948 176.117 0.187 0.000 1.070 142 I CA 1.500 62.883 61.300 0.137 0.000 1.332 142 I CB -0.602 37.506 38.000 0.180 0.000 1.044 142 I HN 0.075 nan 8.210 nan 0.000 0.402 143 S N 1.095 116.958 115.700 0.272 0.000 2.374 143 S HA -0.239 4.200 4.470 -0.052 0.000 0.227 143 S C 2.115 176.770 174.600 0.091 0.000 1.037 143 S CA 1.172 59.499 58.200 0.212 0.000 1.024 143 S CB -0.591 62.614 63.200 0.008 0.000 0.861 143 S HN 0.380 nan 8.310 nan 0.000 0.456 144 R N 1.339 121.872 120.500 0.055 0.000 2.062 144 R HA 0.152 4.461 4.340 -0.052 0.000 0.229 144 R C 2.861 179.176 176.300 0.025 0.000 1.128 144 R CA 1.145 57.262 56.100 0.027 0.000 0.960 144 R CB -0.799 29.511 30.300 0.016 0.000 0.855 144 R HN 0.548 nan 8.270 nan 0.000 0.432 145 A N 0.496 123.335 122.820 0.031 0.000 1.883 145 A HA -0.124 4.165 4.320 -0.052 0.000 0.217 145 A C 2.220 179.811 177.584 0.011 0.000 1.186 145 A CA 1.893 53.938 52.037 0.014 0.000 0.624 145 A CB -1.080 17.929 19.000 0.015 0.000 0.822 145 A HN 0.490 nan 8.150 nan 0.000 0.444 146 G N -0.814 108.006 108.800 0.034 0.000 2.848 146 G HA2 0.359 4.288 3.960 -0.052 0.000 0.208 146 G HA3 0.359 4.288 3.960 -0.052 0.000 0.208 146 G C 0.839 175.755 174.900 0.027 0.000 1.152 146 G CA 0.679 45.794 45.100 0.026 0.000 0.789 146 G HN 0.773 nan 8.290 nan 0.000 0.531 147 G N 0.741 109.557 108.800 0.027 0.000 2.583 147 G HA2 0.323 4.252 3.960 -0.052 0.000 0.275 147 G HA3 0.323 4.252 3.960 -0.052 0.000 0.275 147 G C -0.626 174.277 174.900 0.004 0.000 1.342 147 G CA -0.196 44.914 45.100 0.017 0.000 1.030 147 G HN 0.051 nan 8.290 nan 0.000 0.520 148 P HA 0.056 nan 4.420 nan 0.000 0.236 148 P C 0.632 177.928 177.300 -0.006 0.000 1.177 148 P CA 0.980 64.073 63.100 -0.011 0.000 0.773 148 P CB 0.544 32.232 31.700 -0.019 0.000 0.878 149 E N -0.590 119.610 120.200 -0.001 0.000 2.538 149 E HA 0.220 4.539 4.350 -0.052 0.000 0.207 149 E C 1.084 177.682 176.600 -0.004 0.000 1.002 149 E CA -0.254 56.150 56.400 0.007 0.000 0.952 149 E CB 0.700 30.406 29.700 0.010 0.000 1.031 149 E HN 0.225 nan 8.360 nan 0.000 0.476 150 G N 0.566 109.359 108.800 -0.013 0.000 3.341 150 G HA2 0.076 4.005 3.960 -0.052 0.000 0.177 150 G HA3 0.076 4.005 3.960 -0.052 0.000 0.177 150 G C 0.807 175.680 174.900 -0.046 0.000 1.236 150 G CA -0.304 44.778 45.100 -0.030 0.000 0.888 150 G HN 0.051 nan 8.290 nan 0.000 0.644 151 M N -0.233 119.339 119.600 -0.048 0.000 2.146 151 M HA -0.136 4.313 4.480 -0.052 0.000 0.256 151 M C 2.365 178.638 176.300 -0.044 0.000 1.075 151 M CA 1.671 56.933 55.300 -0.063 0.000 1.082 151 M CB -0.383 32.185 32.600 -0.052 0.000 1.355 151 M HN 0.406 nan 8.290 nan 0.000 0.402 152 I N -0.980 119.579 120.570 -0.018 0.000 2.394 152 I HA -0.261 3.878 4.170 -0.052 0.000 0.251 152 I C 2.242 178.378 176.117 0.032 0.000 1.136 152 I CA 0.974 62.278 61.300 0.006 0.000 1.425 152 I CB -0.266 37.736 38.000 0.003 0.000 1.079 152 I HN 0.282 nan 8.210 nan 0.000 0.425 153 S N 0.607 116.318 115.700 0.019 0.000 2.368 153 S HA -0.108 4.331 4.470 -0.052 0.000 0.224 153 S C 2.137 176.768 174.600 0.053 0.000 1.029 153 S CA 1.368 59.605 58.200 0.062 0.000 0.988 153 S CB -0.606 62.620 63.200 0.042 0.000 0.838 153 S HN 0.627 nan 8.310 nan 0.000 0.462 154 G N 1.829 110.603 108.800 -0.043 0.000 2.440 154 G HA2 -0.164 3.765 3.960 -0.052 0.000 0.218 154 G HA3 -0.164 3.765 3.960 -0.052 0.000 0.218 154 G C 1.327 176.215 174.900 -0.020 0.000 1.154 154 G CA 0.760 45.808 45.100 -0.087 0.000 0.767 154 G HN 0.442 nan 8.290 nan 0.000 0.552 155 L N -0.527 120.696 121.223 0.001 0.000 2.056 155 L HA -0.057 4.252 4.340 -0.052 0.000 0.207 155 L C 2.618 179.532 176.870 0.073 0.000 1.078 155 L CA 1.462 56.314 54.840 0.020 0.000 0.749 155 L CB -0.659 41.409 42.059 0.015 0.000 0.901 155 L HN 0.266 nan 8.230 nan 0.000 0.433 156 H N 0.599 119.676 119.070 0.011 0.000 2.253 156 H HA -0.121 4.404 4.556 -0.052 0.000 0.296 156 H C 2.382 177.754 175.328 0.072 0.000 1.074 156 H CA 1.714 57.783 56.048 0.035 0.000 1.263 156 H CB 0.105 29.890 29.762 0.038 0.000 1.363 156 H HN -0.046 nan 8.280 nan 0.000 0.489 157 R N 0.666 121.191 120.500 0.042 0.000 2.120 157 R HA -0.129 4.180 4.340 -0.052 0.000 0.234 157 R C 2.350 178.745 176.300 0.158 0.000 1.123 157 R CA 1.331 57.482 56.100 0.084 0.000 0.975 157 R CB -0.665 29.714 30.300 0.131 0.000 0.866 157 R HN 0.663 nan 8.270 nan 0.000 0.446 158 E N 1.355 121.607 120.200 0.087 0.000 2.118 158 E HA -0.213 4.106 4.350 -0.052 0.000 0.195 158 E C 1.343 177.999 176.600 0.093 0.000 0.992 158 E CA 1.358 57.824 56.400 0.111 0.000 0.804 158 E CB 0.088 29.822 29.700 0.057 0.000 0.741 158 E HN 0.439 nan 8.360 nan 0.000 0.458 159 E N 0.342 120.556 120.200 0.024 0.000 2.160 159 E HA -0.213 4.106 4.350 -0.052 0.000 0.195 159 E C 1.784 178.381 176.600 -0.005 0.000 0.991 159 E CA 1.139 57.534 56.400 -0.008 0.000 0.810 159 E CB -0.050 29.620 29.700 -0.050 0.000 0.742 159 E HN 0.356 nan 8.360 nan 0.000 0.466 160 E N 0.296 120.504 120.200 0.013 0.000 2.463 160 E HA -0.071 4.248 4.350 -0.052 0.000 0.201 160 E C 0.129 176.685 176.600 -0.073 0.000 1.045 160 E CA 0.121 56.504 56.400 -0.029 0.000 0.872 160 E CB 0.080 29.783 29.700 0.005 0.000 0.797 160 E HN 0.255 nan 8.360 nan 0.000 0.538 161 I N 1.152 121.740 120.570 0.030 0.000 2.519 161 I HA 0.044 4.183 4.170 -0.052 0.000 0.287 161 I C -0.310 175.794 176.117 -0.021 0.000 1.047 161 I CA -0.367 60.941 61.300 0.012 0.000 1.381 161 I CB 1.358 39.432 38.000 0.123 0.000 1.417 161 I HN -0.252 nan 8.210 nan 0.000 0.540 162 V N 6.225 126.109 119.914 -0.050 0.000 2.340 162 V HA 0.158 4.247 4.120 -0.052 0.000 0.277 162 V C 0.172 176.244 176.094 -0.036 0.000 1.017 162 V CA -0.752 61.523 62.300 -0.041 0.000 0.820 162 V CB 0.580 32.367 31.823 -0.060 0.000 1.028 162 V HN 1.028 nan 8.190 nan 0.000 0.436 163 D N 4.439 124.836 120.400 -0.006 0.000 3.541 163 D HA -0.288 4.321 4.640 -0.052 0.000 0.160 163 D C 1.128 177.389 176.300 -0.066 0.000 0.995 163 D CA 1.683 55.687 54.000 0.007 0.000 0.931 163 D CB -0.671 40.148 40.800 0.031 0.000 0.465 163 D HN 0.840 nan 8.370 nan 0.000 0.432 164 G N -0.011 108.726 108.800 -0.106 0.000 3.709 164 G HA2 0.234 4.163 3.960 -0.052 0.000 0.272 164 G HA3 0.234 4.163 3.960 -0.052 0.000 0.272 164 G C 0.278 175.014 174.900 -0.274 0.000 1.259 164 G CA -0.256 44.569 45.100 -0.458 0.000 1.512 164 G HN 0.435 nan 8.290 nan 0.000 0.625 165 N N 0.495 119.095 118.700 -0.168 0.000 2.536 165 N HA 0.116 4.825 4.740 -0.052 0.000 0.286 165 N C -0.774 174.667 175.510 -0.115 0.000 1.577 165 N CA -0.029 52.951 53.050 -0.117 0.000 0.883 165 N CB 1.567 40.007 38.487 -0.079 0.000 1.390 165 N HN 0.068 nan 8.380 nan 0.000 0.491 166 T N 0.074 114.556 114.554 -0.118 0.000 2.921 166 T HA 0.253 4.572 4.350 -0.052 0.000 0.297 166 T C 0.340 175.022 174.700 -0.029 0.000 1.013 166 T CA -0.589 61.456 62.100 -0.091 0.000 0.990 166 T CB 2.004 70.830 68.868 -0.070 0.000 1.023 166 T HN 0.183 nan 8.240 nan 0.000 0.447 167 S N 2.595 118.299 115.700 0.007 0.000 2.563 167 S HA 0.168 4.607 4.470 -0.052 0.000 0.269 167 S C 1.403 176.057 174.600 0.090 0.000 1.364 167 S CA -0.552 57.676 58.200 0.047 0.000 1.010 167 S CB 0.208 63.448 63.200 0.067 0.000 0.877 167 S HN 0.630 nan 8.310 nan 0.000 0.549 168 L N 0.426 121.689 121.223 0.066 0.000 2.109 168 L HA -0.054 4.255 4.340 -0.052 0.000 0.207 168 L C 2.250 179.173 176.870 0.089 0.000 1.086 168 L CA 1.268 56.148 54.840 0.067 0.000 0.760 168 L CB -0.563 41.523 42.059 0.044 0.000 0.910 168 L HN 0.700 nan 8.230 nan 0.000 0.437 169 D N -0.264 120.193 120.400 0.096 0.000 2.092 169 D HA -0.260 4.349 4.640 -0.052 0.000 0.193 169 D C 1.886 178.272 176.300 0.143 0.000 0.994 169 D CA 1.418 55.479 54.000 0.102 0.000 0.828 169 D CB -0.237 40.616 40.800 0.089 0.000 0.963 169 D HN 0.183 nan 8.370 nan 0.000 0.450 170 F N 1.189 121.171 119.950 0.052 0.000 2.095 170 F HA -0.143 4.354 4.527 -0.050 0.000 0.298 170 F C 2.300 178.167 175.800 0.112 0.000 1.104 170 F CA 1.199 59.248 58.000 0.082 0.000 1.232 170 F CB -0.272 38.752 39.000 0.040 0.000 0.987 170 F HN -0.097 nan 8.300 nan 0.000 0.475 171 I N 0.168 120.874 120.570 0.226 0.000 2.208 171 I HA -0.314 3.825 4.170 -0.052 0.000 0.245 171 I C 2.464 178.589 176.117 0.014 0.000 1.097 171 I CA 1.901 63.271 61.300 0.117 0.000 1.363 171 I CB -0.628 37.446 38.000 0.123 0.000 1.051 171 I HN 0.296 nan 8.210 nan 0.000 0.413 172 E N 0.292 120.511 120.200 0.031 0.000 2.153 172 E HA -0.280 4.039 4.350 -0.052 0.000 0.194 172 E C 2.203 178.798 176.600 -0.008 0.000 0.988 172 E CA 1.153 57.559 56.400 0.011 0.000 0.811 172 E CB -0.096 29.626 29.700 0.037 0.000 0.746 172 E HN 0.485 nan 8.360 nan 0.000 0.466 173 Y N 0.604 120.816 120.300 -0.147 0.000 2.163 173 Y HA -0.198 4.322 4.550 -0.049 0.000 0.288 173 Y C 2.061 177.844 175.900 -0.194 0.000 1.136 173 Y CA 1.293 59.282 58.100 -0.185 0.000 1.147 173 Y CB -0.422 37.870 38.460 -0.281 0.000 0.987 173 Y HN -0.118 nan 8.280 nan 0.000 0.509 174 V N -0.938 118.789 119.914 -0.312 0.000 2.287 174 V HA -0.406 3.683 4.120 -0.052 0.000 0.248 174 V C 2.586 178.592 176.094 -0.146 0.000 1.053 174 V CA 2.043 64.180 62.300 -0.272 0.000 1.027 174 V CB -1.124 30.611 31.823 -0.147 0.000 0.646 174 V HN 0.616 nan 8.190 nan 0.000 0.447 175 C N -0.543 118.725 119.300 -0.053 0.000 2.440 175 C HA -0.136 4.293 4.460 -0.052 0.000 0.278 175 C C 2.753 177.746 174.990 0.004 0.000 1.295 175 C CA 1.176 60.245 59.018 0.085 0.000 1.738 175 C CB -0.961 26.751 27.740 -0.047 0.000 1.987 175 C HN 0.595 nan 8.230 nan 0.000 0.492 176 K N 0.817 121.128 120.400 -0.148 0.000 2.097 176 K HA -0.165 4.124 4.320 -0.052 0.000 0.206 176 K C 1.954 178.415 176.600 -0.233 0.000 1.049 176 K CA 1.256 57.430 56.287 -0.188 0.000 0.933 176 K CB 0.012 32.382 32.500 -0.217 0.000 0.717 176 K HN 0.315 nan 8.250 nan 0.000 0.442 177 K N 0.870 121.057 120.400 -0.356 0.000 2.044 177 K HA -0.074 4.215 4.320 -0.052 0.000 0.204 177 K C 2.048 178.541 176.600 -0.179 0.000 1.045 177 K CA 1.093 57.196 56.287 -0.307 0.000 0.951 177 K CB -0.258 31.988 32.500 -0.423 0.000 0.738 177 K HN 0.127 nan 8.250 nan 0.000 0.443 178 K N -0.379 119.924 120.400 -0.161 0.000 2.057 178 K HA -0.120 4.169 4.320 -0.052 0.000 0.206 178 K C 1.612 178.012 176.600 -0.333 0.000 1.050 178 K CA 1.469 57.615 56.287 -0.235 0.000 0.935 178 K CB 0.106 32.458 32.500 -0.247 0.000 0.715 178 K HN 0.072 nan 8.250 nan 0.000 0.439 179 Y N -1.710 118.531 120.300 -0.098 0.000 2.594 179 Y HA 0.242 4.759 4.550 -0.056 0.000 0.283 179 Y C 2.301 178.134 175.900 -0.111 0.000 1.140 179 Y CA 0.315 58.358 58.100 -0.094 0.000 1.261 179 Y CB -0.773 37.557 38.460 -0.217 0.000 1.358 179 Y HN 0.050 nan 8.280 nan 0.000 0.513 180 G N 0.759 109.551 108.800 -0.014 0.000 2.491 180 G HA2 -0.243 3.686 3.960 -0.052 0.000 0.218 180 G HA3 -0.243 3.686 3.960 -0.052 0.000 0.218 180 G C 1.496 176.376 174.900 -0.034 0.000 1.180 180 G CA 1.349 46.399 45.100 -0.083 0.000 0.774 180 G HN 0.232 nan 8.290 nan 0.000 0.562 181 E N 0.092 120.259 120.200 -0.055 0.000 2.097 181 E HA -0.133 4.186 4.350 -0.052 0.000 0.196 181 E C 2.554 179.150 176.600 -0.006 0.000 1.000 181 E CA 0.876 57.248 56.400 -0.046 0.000 0.804 181 E CB -0.344 29.317 29.700 -0.064 0.000 0.740 181 E HN 0.354 nan 8.360 nan 0.000 0.454 182 M N -0.358 119.256 119.600 0.022 0.000 2.236 182 M HA -0.085 4.364 4.480 -0.052 0.000 0.266 182 M C 2.147 178.464 176.300 0.027 0.000 1.070 182 M CA 1.123 56.434 55.300 0.020 0.000 1.137 182 M CB -0.686 31.916 32.600 0.003 0.000 1.378 182 M HN 0.239 nan 8.290 nan 0.000 0.426 183 H N -0.482 118.553 119.070 -0.058 0.000 2.321 183 H HA -0.079 4.456 4.556 -0.036 0.000 0.300 183 H C 1.978 177.274 175.328 -0.054 0.000 1.087 183 H CA 1.598 57.609 56.048 -0.062 0.000 1.319 183 H CB 0.098 29.808 29.762 -0.088 0.000 1.379 183 H HN 0.373 nan 8.280 nan 0.000 0.501 184 A N 0.527 123.384 122.820 0.061 0.000 1.940 184 A HA -0.213 4.076 4.320 -0.052 0.000 0.219 184 A C 2.720 180.313 177.584 0.015 0.000 1.176 184 A CA 1.513 53.556 52.037 0.009 0.000 0.631 184 A CB -1.293 17.684 19.000 -0.039 0.000 0.814 184 A HN 0.615 nan 8.150 nan 0.000 0.446 185 C N -0.634 118.671 119.300 0.008 0.000 2.429 185 C HA 0.060 4.489 4.460 -0.052 0.000 0.277 185 C C 2.884 177.876 174.990 0.004 0.000 1.262 185 C CA 1.200 60.221 59.018 0.006 0.000 1.733 185 C CB -1.558 26.183 27.740 0.003 0.000 2.010 185 C HN 0.595 nan 8.230 nan 0.000 0.483 186 G N -0.330 108.461 108.800 -0.014 0.000 2.443 186 G HA2 0.098 4.027 3.960 -0.052 0.000 0.219 186 G HA3 0.098 4.027 3.960 -0.052 0.000 0.219 186 G C 1.902 176.811 174.900 0.015 0.000 1.131 186 G CA 0.962 46.050 45.100 -0.020 0.000 0.775 186 G HN 0.742 nan 8.290 nan 0.000 0.547 187 A N 0.972 123.816 122.820 0.039 0.000 1.930 187 A HA 0.463 4.752 4.320 -0.052 0.000 0.215 187 A C 2.751 180.364 177.584 0.049 0.000 1.176 187 A CA 1.801 53.880 52.037 0.071 0.000 0.632 187 A CB -0.623 18.454 19.000 0.128 0.000 0.819 187 A HN 0.585 nan 8.150 nan 0.000 0.445 188 A N -0.549 122.297 122.820 0.042 0.000 1.835 188 A HA -0.179 4.110 4.320 -0.052 0.000 0.215 188 A C 2.309 179.912 177.584 0.031 0.000 1.199 188 A CA 1.644 53.704 52.037 0.039 0.000 0.615 188 A CB -1.466 17.554 19.000 0.033 0.000 0.838 188 A HN 0.572 nan 8.150 nan 0.000 0.444 189 C N -0.877 118.437 119.300 0.024 0.000 2.376 189 C HA -0.136 4.293 4.460 -0.052 0.000 0.275 189 C C 3.012 178.011 174.990 0.016 0.000 1.200 189 C CA 0.979 60.009 59.018 0.019 0.000 1.756 189 C CB -1.771 25.977 27.740 0.013 0.000 2.050 189 C HN 0.739 nan 8.230 nan 0.000 0.460 190 G N 0.072 108.881 108.800 0.015 0.000 2.459 190 G HA2 -0.082 3.847 3.960 -0.052 0.000 0.217 190 G HA3 -0.082 3.847 3.960 -0.052 0.000 0.217 190 G C 1.859 176.769 174.900 0.017 0.000 1.183 190 G CA 1.393 46.501 45.100 0.013 0.000 0.776 190 G HN 0.678 nan 8.290 nan 0.000 0.552 191 A N 1.106 123.940 122.820 0.023 0.000 1.842 191 A HA -0.093 4.196 4.320 -0.052 0.000 0.217 191 A C 2.404 180.009 177.584 0.035 0.000 1.206 191 A CA 1.694 53.751 52.037 0.032 0.000 0.630 191 A CB -0.686 18.341 19.000 0.045 0.000 0.839 191 A HN 0.371 nan 8.150 nan 0.000 0.447 192 I N -0.343 120.247 120.570 0.034 0.000 2.103 192 I HA -0.375 3.764 4.170 -0.052 0.000 0.241 192 I C 2.542 178.672 176.117 0.023 0.000 1.036 192 I CA 1.930 63.248 61.300 0.030 0.000 1.300 192 I CB -0.559 37.457 38.000 0.026 0.000 1.010 192 I HN 0.359 nan 8.210 nan 0.000 0.406 193 L N 0.334 121.568 121.223 0.017 0.000 2.043 193 L HA -0.197 4.112 4.340 -0.052 0.000 0.212 193 L C 2.533 179.410 176.870 0.012 0.000 1.075 193 L CA 1.674 56.520 54.840 0.010 0.000 0.752 193 L CB -1.089 40.971 42.059 0.001 0.000 0.891 193 L HN 0.391 nan 8.230 nan 0.000 0.432 194 G N -1.376 107.433 108.800 0.016 0.000 2.625 194 G HA2 0.086 4.015 3.960 -0.052 0.000 0.214 194 G HA3 0.086 4.015 3.960 -0.052 0.000 0.214 194 G C 1.248 176.163 174.900 0.025 0.000 1.132 194 G CA 0.600 45.711 45.100 0.019 0.000 0.782 194 G HN 0.605 nan 8.290 nan 0.000 0.538 195 G N -1.214 107.602 108.800 0.026 0.000 2.157 195 G HA2 0.100 4.029 3.960 -0.052 0.000 0.248 195 G HA3 0.100 4.029 3.960 -0.052 0.000 0.248 195 G C 0.755 175.677 174.900 0.036 0.000 0.979 195 G CA 0.626 45.742 45.100 0.027 0.000 0.650 195 G HN 1.387 nan 8.290 nan 0.000 0.529 196 A N -0.263 122.586 122.820 0.048 0.000 2.422 196 A HA 0.672 4.961 4.320 -0.052 0.000 0.278 196 A C 1.010 178.627 177.584 0.056 0.000 1.181 196 A CA 1.438 53.514 52.037 0.066 0.000 0.866 196 A CB 0.093 19.147 19.000 0.090 0.000 1.113 196 A HN 2.242 nan 8.150 nan 0.000 0.523 197 A N -1.395 121.463 122.820 0.065 0.000 2.355 197 A HA 0.585 4.874 4.320 -0.052 0.000 0.317 197 A C 0.868 178.486 177.584 0.056 0.000 1.094 197 A CA -0.312 51.754 52.037 0.049 0.000 0.764 197 A CB 0.573 19.594 19.000 0.035 0.000 1.230 197 A HN 0.841 nan 8.150 nan 0.000 0.448 198 E N 1.508 121.735 120.200 0.045 0.000 2.504 198 E HA -0.380 3.939 4.350 -0.052 0.000 0.252 198 E C 1.752 178.388 176.600 0.060 0.000 1.018 198 E CA 2.606 59.034 56.400 0.047 0.000 1.151 198 E CB -0.649 29.071 29.700 0.034 0.000 1.081 198 E HN 0.994 nan 8.360 nan 0.000 0.509 199 E N 0.868 121.098 120.200 0.049 0.000 2.164 199 E HA -0.277 4.042 4.350 -0.052 0.000 0.206 199 E C 1.924 178.579 176.600 0.092 0.000 1.032 199 E CA 2.050 58.481 56.400 0.051 0.000 0.832 199 E CB -0.430 29.282 29.700 0.019 0.000 0.742 199 E HN 0.467 nan 8.360 nan 0.000 0.460 200 E N 0.889 121.160 120.200 0.117 0.000 2.028 200 E HA -0.114 4.205 4.350 -0.052 0.000 0.190 200 E C 2.404 179.152 176.600 0.246 0.000 0.984 200 E CA 1.268 57.826 56.400 0.263 0.000 0.800 200 E CB -0.248 29.618 29.700 0.278 0.000 0.758 200 E HN 0.333 nan 8.360 nan 0.000 0.448 201 I N 1.502 122.161 120.570 0.149 0.000 2.053 201 I HA -0.370 3.769 4.170 -0.052 0.000 0.236 201 I C 2.742 178.923 176.117 0.107 0.000 1.038 201 I CA 1.310 62.673 61.300 0.106 0.000 1.304 201 I CB -0.513 37.531 38.000 0.073 0.000 1.023 201 I HN 0.137 nan 8.210 nan 0.000 0.395 202 Q N 0.741 120.598 119.800 0.096 0.000 2.156 202 Q HA -0.257 4.052 4.340 -0.052 0.000 0.211 202 Q C 2.163 178.234 176.000 0.119 0.000 0.995 202 Q CA 1.772 57.628 55.803 0.089 0.000 0.877 202 Q CB -0.343 28.441 28.738 0.077 0.000 0.920 202 Q HN 0.457 nan 8.270 nan 0.000 0.416 203 K N 0.392 120.891 120.400 0.165 0.000 1.973 203 K HA -0.035 4.254 4.320 -0.052 0.000 0.210 203 K C 2.389 179.112 176.600 0.205 0.000 1.045 203 K CA 0.707 57.123 56.287 0.215 0.000 0.937 203 K CB -1.020 31.673 32.500 0.321 0.000 0.721 203 K HN 0.236 nan 8.250 nan 0.000 0.438 204 L N 0.998 122.311 121.223 0.150 0.000 2.051 204 L HA -0.246 4.063 4.340 -0.052 0.000 0.214 204 L C 2.880 179.854 176.870 0.172 0.000 1.076 204 L CA 1.573 56.474 54.840 0.102 0.000 0.758 204 L CB -0.528 41.532 42.059 0.003 0.000 0.890 204 L HN 0.301 nan 8.230 nan 0.000 0.433 205 R N 0.689 121.257 120.500 0.114 0.000 2.103 205 R HA -0.217 4.092 4.340 -0.052 0.000 0.234 205 R C 2.088 178.415 176.300 0.045 0.000 1.132 205 R CA 2.422 58.563 56.100 0.069 0.000 0.925 205 R CB -0.269 30.058 30.300 0.044 0.000 0.842 205 R HN 0.355 nan 8.270 nan 0.000 0.430 206 N N 0.082 118.818 118.700 0.060 0.000 2.137 206 N HA -0.197 4.512 4.740 -0.052 0.000 0.190 206 N C 1.378 176.930 175.510 0.070 0.000 1.017 206 N CA 1.526 54.569 53.050 -0.011 0.000 0.859 206 N CB -0.507 38.056 38.487 0.128 0.000 1.002 206 N HN 0.225 nan 8.380 nan 0.000 0.428 207 F N 1.178 121.183 119.950 0.092 0.000 2.046 207 F HA -0.047 4.441 4.527 -0.064 0.000 0.297 207 F C 2.301 178.150 175.800 0.083 0.000 1.123 207 F CA 1.830 59.912 58.000 0.136 0.000 1.199 207 F CB -0.961 38.078 39.000 0.065 0.000 0.972 207 F HN 0.038 nan 8.300 nan 0.000 0.474 208 G N 0.842 109.617 108.800 -0.042 0.000 2.491 208 G HA2 -0.344 3.585 3.960 -0.052 0.000 0.218 208 G HA3 -0.344 3.585 3.960 -0.052 0.000 0.218 208 G C 1.694 176.503 174.900 -0.150 0.000 1.180 208 G CA 1.167 46.200 45.100 -0.113 0.000 0.774 208 G HN 0.488 nan 8.290 nan 0.000 0.562 209 L N -0.436 120.685 121.223 -0.169 0.000 1.997 209 L HA -0.171 4.138 4.340 -0.052 0.000 0.216 209 L C 2.721 179.421 176.870 -0.284 0.000 1.074 209 L CA 1.984 56.670 54.840 -0.258 0.000 0.763 209 L CB -0.622 41.192 42.059 -0.409 0.000 0.890 209 L HN 0.417 nan 8.230 nan 0.000 0.434 210 Y N -1.351 118.854 120.300 -0.159 0.000 2.163 210 Y HA -0.250 4.269 4.550 -0.052 0.000 0.288 210 Y C 2.854 178.584 175.900 -0.284 0.000 1.136 210 Y CA 1.334 59.324 58.100 -0.184 0.000 1.147 210 Y CB -0.392 37.986 38.460 -0.137 0.000 0.987 210 Y HN 0.302 nan 8.280 nan 0.000 0.509 211 Q N 0.775 120.401 119.800 -0.290 0.000 2.096 211 Q HA -0.156 4.153 4.340 -0.052 0.000 0.204 211 Q C 2.385 178.160 176.000 -0.375 0.000 0.982 211 Q CA 1.746 57.308 55.803 -0.401 0.000 0.850 211 Q CB -0.697 27.631 28.738 -0.683 0.000 0.901 211 Q HN 0.567 nan 8.270 nan 0.000 0.422 212 G N -0.319 108.228 108.800 -0.421 0.000 2.418 212 G HA2 -0.241 3.688 3.960 -0.052 0.000 0.217 212 G HA3 -0.241 3.688 3.960 -0.052 0.000 0.217 212 G C 1.441 176.047 174.900 -0.490 0.000 1.158 212 G CA 1.410 46.021 45.100 -0.815 0.000 0.771 212 G HN 0.430 nan 8.290 nan 0.000 0.545 213 T N 1.526 115.916 114.554 -0.273 0.000 2.777 213 T HA -0.056 4.263 4.350 -0.052 0.000 0.266 213 T C 2.204 176.775 174.700 -0.215 0.000 1.040 213 T CA 0.870 62.856 62.100 -0.191 0.000 1.141 213 T CB -0.223 68.591 68.868 -0.091 0.000 0.868 213 T HN 0.101 nan 8.240 nan 0.000 0.444 214 L N 1.527 122.635 121.223 -0.192 0.000 2.042 214 L HA -0.086 4.223 4.340 -0.052 0.000 0.210 214 L C 2.502 179.231 176.870 -0.235 0.000 1.076 214 L CA 1.942 56.677 54.840 -0.174 0.000 0.749 214 L CB -0.753 41.217 42.059 -0.148 0.000 0.893 214 L HN 0.114 nan 8.230 nan 0.000 0.432 215 R N 0.353 120.665 120.500 -0.314 0.000 2.081 215 R HA -0.081 4.228 4.340 -0.052 0.000 0.235 215 R C 2.264 178.279 176.300 -0.475 0.000 1.131 215 R CA 1.695 57.590 56.100 -0.342 0.000 0.960 215 R CB -1.273 28.811 30.300 -0.360 0.000 0.856 215 R HN 0.446 nan 8.270 nan 0.000 0.436 216 G N 0.253 108.653 108.800 -0.667 0.000 2.459 216 G HA2 -0.244 3.684 3.960 -0.052 0.000 0.217 216 G HA3 -0.244 3.684 3.960 -0.052 0.000 0.217 216 G C 1.332 175.933 174.900 -0.497 0.000 1.183 216 G CA 1.029 45.520 45.100 -1.015 0.000 0.776 216 G HN 0.212 nan 8.290 nan 0.000 0.552 217 M N 0.316 119.740 119.600 -0.293 0.000 2.149 217 M HA -0.010 4.439 4.480 -0.052 0.000 0.261 217 M C 2.597 178.815 176.300 -0.136 0.000 1.064 217 M CA 1.011 56.215 55.300 -0.159 0.000 1.102 217 M CB -0.883 31.653 32.600 -0.106 0.000 1.369 217 M HN 0.187 nan 8.290 nan 0.000 0.408 218 M N -0.417 119.083 119.600 -0.166 0.000 2.279 218 M HA -0.146 4.303 4.480 -0.052 0.000 0.264 218 M C 1.448 177.685 176.300 -0.105 0.000 1.062 218 M CA 1.427 56.653 55.300 -0.122 0.000 1.099 218 M CB -1.140 31.381 32.600 -0.132 0.000 1.394 218 M HN 0.353 nan 8.290 nan 0.000 0.426 219 E N -1.062 119.050 120.200 -0.147 0.000 2.472 219 E HA 0.100 4.419 4.350 -0.052 0.000 0.196 219 E C 1.320 177.895 176.600 -0.042 0.000 1.033 219 E CA -0.023 56.325 56.400 -0.087 0.000 0.886 219 E CB 0.364 30.003 29.700 -0.102 0.000 0.944 219 E HN 0.327 nan 8.360 nan 0.000 0.492 220 M N 0.424 119.987 119.600 -0.062 0.000 2.419 220 M HA 0.100 4.549 4.480 -0.052 0.000 0.252 220 M C 1.526 177.839 176.300 0.021 0.000 1.143 220 M CA 0.514 55.812 55.300 -0.003 0.000 0.985 220 M CB 0.392 32.983 32.600 -0.016 0.000 1.489 220 M HN -0.102 nan 8.290 nan 0.000 0.484 221 K N 2.229 122.630 120.400 0.002 0.000 2.063 221 K HA -0.020 4.269 4.320 -0.052 0.000 0.204 221 K C 1.579 178.194 176.600 0.024 0.000 1.039 221 K CA 1.702 57.998 56.287 0.014 0.000 0.957 221 K CB -0.442 32.051 32.500 -0.012 0.000 0.764 221 K HN 0.284 nan 8.250 nan 0.000 0.447 222 N N 0.448 119.156 118.700 0.013 0.000 2.205 222 N HA -0.137 4.572 4.740 -0.052 0.000 0.186 222 N C 1.300 176.831 175.510 0.034 0.000 1.015 222 N CA 1.768 54.826 53.050 0.014 0.000 0.862 222 N CB -0.658 37.839 38.487 0.016 0.000 0.986 222 N HN 0.130 nan 8.380 nan 0.000 0.429 223 S N -0.843 114.894 115.700 0.062 0.000 2.419 223 S HA -0.142 4.297 4.470 -0.052 0.000 0.235 223 S C 0.395 175.086 174.600 0.152 0.000 1.019 223 S CA 0.934 59.191 58.200 0.095 0.000 0.982 223 S CB -0.431 62.829 63.200 0.100 0.000 0.789 223 S HN 0.695 nan 8.310 nan 0.000 0.490 224 H N 0.559 119.641 119.070 0.020 0.000 4.908 224 H HA 0.062 4.587 4.556 -0.052 0.000 0.713 224 H C -1.537 173.798 175.328 0.012 0.000 1.958 224 H CA -0.351 55.707 56.048 0.017 0.000 1.608 224 H CB -0.424 29.350 29.762 0.021 0.000 3.539 224 H HN 0.208 nan 8.280 nan 0.000 0.498 225 Q N 4.438 124.159 119.800 -0.131 0.000 2.271 225 Q HA 0.193 4.502 4.340 -0.052 0.000 0.273 225 Q C 0.467 176.481 176.000 0.023 0.000 1.051 225 Q CA 0.351 56.129 55.803 -0.043 0.000 0.901 225 Q CB 1.392 30.082 28.738 -0.080 0.000 1.174 225 Q HN 0.490 nan 8.270 nan 0.000 0.385 226 L N 3.162 124.449 121.223 0.106 0.000 5.022 226 L HA 0.207 4.516 4.340 -0.052 0.000 0.506 226 L C -0.354 176.560 176.870 0.073 0.000 0.878 226 L CA 0.120 55.032 54.840 0.119 0.000 1.998 226 L CB 0.526 42.721 42.059 0.226 0.000 1.806 226 L HN 0.701 nan 8.230 nan 0.000 0.606 227 I N 3.262 123.867 120.570 0.058 0.000 2.624 227 I HA 0.050 4.189 4.170 -0.052 0.000 0.307 227 I C -0.020 176.107 176.117 0.016 0.000 1.191 227 I CA -0.248 61.071 61.300 0.031 0.000 1.708 227 I CB -0.488 37.521 38.000 0.016 0.000 1.521 227 I HN 0.406 nan 8.210 nan 0.000 0.805 228 D N 5.459 125.870 120.400 0.018 0.000 2.370 228 D HA -0.134 4.475 4.640 -0.052 0.000 0.235 228 D C 0.827 177.128 176.300 0.002 0.000 1.228 228 D CA -0.032 53.974 54.000 0.010 0.000 0.884 228 D CB 0.628 41.434 40.800 0.011 0.000 1.201 228 D HN 0.364 nan 8.370 nan 0.000 0.456 229 E N 0.453 120.652 120.200 -0.002 0.000 2.515 229 E HA -0.114 4.205 4.350 -0.052 0.000 0.201 229 E C 0.848 177.442 176.600 -0.009 0.000 1.071 229 E CA 0.366 56.761 56.400 -0.008 0.000 0.880 229 E CB -0.391 29.305 29.700 -0.007 0.000 0.828 229 E HN 0.469 nan 8.360 nan 0.000 0.540 230 N N 0.781 119.478 118.700 -0.005 0.000 2.062 230 N HA -0.097 4.612 4.740 -0.052 0.000 0.191 230 N C 1.750 177.254 175.510 -0.010 0.000 1.042 230 N CA 0.866 53.912 53.050 -0.007 0.000 0.845 230 N CB -0.141 38.345 38.487 -0.001 0.000 1.024 230 N HN 0.088 nan 8.380 nan 0.000 0.424 231 I N 1.116 121.682 120.570 -0.006 0.000 2.208 231 I HA -0.210 3.929 4.170 -0.052 0.000 0.245 231 I C 2.031 178.135 176.117 -0.021 0.000 1.097 231 I CA 1.134 62.429 61.300 -0.008 0.000 1.363 231 I CB -1.184 36.816 38.000 -0.001 0.000 1.051 231 I HN 0.167 nan 8.210 nan 0.000 0.413 232 I N 1.034 121.589 120.570 -0.025 0.000 2.113 232 I HA -0.212 3.927 4.170 -0.052 0.000 0.238 232 I C 2.815 178.909 176.117 -0.039 0.000 1.070 232 I CA 1.772 63.050 61.300 -0.037 0.000 1.332 232 I CB -1.075 36.905 38.000 -0.034 0.000 1.044 232 I HN 0.229 nan 8.210 nan 0.000 0.402 233 G N 0.929 109.710 108.800 -0.031 0.000 2.476 233 G HA2 -0.265 3.664 3.960 -0.052 0.000 0.218 233 G HA3 -0.265 3.664 3.960 -0.052 0.000 0.218 233 G C 1.695 176.568 174.900 -0.046 0.000 1.164 233 G CA 0.810 45.890 45.100 -0.033 0.000 0.768 233 G HN 0.333 nan 8.290 nan 0.000 0.560 234 K N -0.153 120.220 120.400 -0.044 0.000 2.059 234 K HA -0.079 4.210 4.320 -0.052 0.000 0.212 234 K C 2.502 179.043 176.600 -0.099 0.000 1.050 234 K CA 1.194 57.445 56.287 -0.059 0.000 0.927 234 K CB -0.322 32.155 32.500 -0.038 0.000 0.714 234 K HN 0.300 nan 8.250 nan 0.000 0.447 235 L N 0.805 121.980 121.223 -0.081 0.000 2.007 235 L HA -0.154 4.155 4.340 -0.052 0.000 0.205 235 L C 2.620 179.421 176.870 -0.114 0.000 1.073 235 L CA 1.154 55.934 54.840 -0.099 0.000 0.744 235 L CB -0.459 41.571 42.059 -0.049 0.000 0.898 235 L HN 0.161 nan 8.230 nan 0.000 0.435 236 K N 0.449 120.804 120.400 -0.074 0.000 2.077 236 K HA -0.278 4.011 4.320 -0.052 0.000 0.213 236 K C 1.778 178.351 176.600 -0.044 0.000 1.051 236 K CA 2.042 58.300 56.287 -0.049 0.000 0.929 236 K CB -0.044 32.435 32.500 -0.034 0.000 0.715 236 K HN 0.334 nan 8.250 nan 0.000 0.451 237 E N 0.500 120.660 120.200 -0.067 0.000 1.993 237 E HA -0.213 4.106 4.350 -0.052 0.000 0.198 237 E C 2.059 178.585 176.600 -0.123 0.000 0.999 237 E CA 1.484 57.843 56.400 -0.069 0.000 0.850 237 E CB -0.347 29.309 29.700 -0.073 0.000 0.796 237 E HN 0.219 nan 8.360 nan 0.000 0.482 238 L N 0.495 121.570 121.223 -0.246 0.000 2.285 238 L HA -0.387 3.922 4.340 -0.052 0.000 0.224 238 L C 2.367 178.952 176.870 -0.474 0.000 1.096 238 L CA 1.618 56.153 54.840 -0.508 0.000 0.820 238 L CB -0.490 41.002 42.059 -0.945 0.000 0.899 238 L HN 0.298 nan 8.230 nan 0.000 0.448 239 A N -0.929 121.769 122.820 -0.203 0.000 1.903 239 A HA -0.033 4.256 4.320 -0.052 0.000 0.213 239 A C 2.133 179.931 177.584 0.357 0.000 1.185 239 A CA 0.918 53.066 52.037 0.185 0.000 0.628 239 A CB -0.415 18.657 19.000 0.121 0.000 0.830 239 A HN 0.345 nan 8.150 nan 0.000 0.446 240 L N -0.366 120.980 121.223 0.205 0.000 2.012 240 L HA -0.254 4.055 4.340 -0.052 0.000 0.210 240 L C 2.610 179.534 176.870 0.091 0.000 1.073 240 L CA 1.855 56.783 54.840 0.147 0.000 0.748 240 L CB -0.723 41.384 42.059 0.081 0.000 0.891 240 L HN 0.481 nan 8.230 nan 0.000 0.431 241 E N -0.222 120.014 120.200 0.060 0.000 2.086 241 E HA -0.262 4.057 4.350 -0.052 0.000 0.200 241 E C 2.098 178.750 176.600 0.086 0.000 1.012 241 E CA 1.462 57.892 56.400 0.049 0.000 0.812 241 E CB -0.083 29.630 29.700 0.022 0.000 0.743 241 E HN 0.452 nan 8.360 nan 0.000 0.453 242 E N 0.648 120.934 120.200 0.145 0.000 2.070 242 E HA -0.206 4.113 4.350 -0.052 0.000 0.197 242 E C 2.196 178.903 176.600 0.177 0.000 1.004 242 E CA 0.858 57.376 56.400 0.197 0.000 0.805 242 E CB -0.408 29.483 29.700 0.318 0.000 0.744 242 E HN 0.369 nan 8.360 nan 0.000 0.451 243 L N 1.008 122.292 121.223 0.101 0.000 2.549 243 L HA -0.054 4.255 4.340 -0.052 0.000 0.230 243 L C 1.214 178.165 176.870 0.135 0.000 1.162 243 L CA 0.201 55.089 54.840 0.079 0.000 0.834 243 L CB -0.648 41.314 42.059 -0.161 0.000 0.947 243 L HN 0.004 nan 8.230 nan 0.000 0.452 244 G N -0.186 108.650 108.800 0.060 0.000 2.272 244 G HA2 0.318 4.247 3.960 -0.052 0.000 0.274 244 G HA3 0.318 4.247 3.960 -0.052 0.000 0.274 244 G C 0.900 175.745 174.900 -0.091 0.000 1.136 244 G CA 0.489 45.581 45.100 -0.014 0.000 1.098 244 G HN 0.435 nan 8.290 nan 0.000 0.425 245 G N 1.234 109.897 108.800 -0.229 0.000 2.273 245 G HA2 -0.147 3.782 3.960 -0.052 0.000 0.162 245 G HA3 -0.147 3.782 3.960 -0.052 0.000 0.162 245 G C -0.100 174.429 174.900 -0.617 0.000 1.006 245 G CA -0.670 44.222 45.100 -0.348 0.000 0.704 245 G HN 0.560 nan 8.290 nan 0.000 0.487 246 F N 2.072 121.779 119.950 -0.405 0.000 2.403 246 F HA 0.700 5.203 4.527 -0.039 0.000 0.355 246 F C 0.350 175.870 175.800 -0.466 0.000 1.119 246 F CA -0.829 56.995 58.000 -0.293 0.000 1.007 246 F CB 1.393 40.269 39.000 -0.206 0.000 1.194 246 F HN 0.078 nan 8.300 nan 0.000 0.443 247 H N 0.791 119.916 119.070 0.092 0.000 2.621 247 H HA 0.907 5.432 4.556 -0.051 0.000 0.360 247 H C 0.364 175.711 175.328 0.031 0.000 1.163 247 H CA -0.971 55.103 56.048 0.042 0.000 1.194 247 H CB 1.991 31.757 29.762 0.007 0.000 1.649 247 H HN 0.847 nan 8.280 nan 0.000 0.532 248 G N 0.301 109.173 108.800 0.119 0.000 2.369 248 G HA2 -0.048 3.881 3.960 -0.052 0.000 0.295 248 G HA3 -0.048 3.881 3.960 -0.052 0.000 0.295 248 G C -0.236 174.663 174.900 -0.001 0.000 1.298 248 G CA -0.908 44.222 45.100 0.051 0.000 0.940 248 G HN 0.490 nan 8.290 nan 0.000 0.536 249 K N -0.082 120.302 120.400 -0.027 0.000 2.366 249 K HA -0.020 4.269 4.320 -0.052 0.000 0.198 249 K C 2.017 178.540 176.600 -0.128 0.000 1.044 249 K CA 1.668 57.917 56.287 -0.064 0.000 0.973 249 K CB -0.014 32.451 32.500 -0.057 0.000 0.767 249 K HN 0.465 nan 8.250 nan 0.000 0.475 250 N N 1.116 119.743 118.700 -0.122 0.000 2.333 250 N HA -0.030 4.679 4.740 -0.052 0.000 0.183 250 N C 1.744 177.153 175.510 -0.168 0.000 1.030 250 N CA 0.906 53.840 53.050 -0.194 0.000 0.867 250 N CB -0.660 37.750 38.487 -0.129 0.000 1.027 250 N HN -0.018 nan 8.380 nan 0.000 0.435 251 A N 0.478 123.244 122.820 -0.091 0.000 2.042 251 A HA -0.246 4.043 4.320 -0.052 0.000 0.222 251 A C 2.074 179.601 177.584 -0.095 0.000 1.167 251 A CA 1.915 53.903 52.037 -0.082 0.000 0.649 251 A CB -0.772 18.227 19.000 -0.002 0.000 0.809 251 A HN 0.558 nan 8.150 nan 0.000 0.457 252 E N -0.594 119.556 120.200 -0.083 0.000 2.340 252 E HA 0.062 4.381 4.350 -0.052 0.000 0.194 252 E C 1.775 178.341 176.600 -0.056 0.000 0.996 252 E CA 0.155 56.519 56.400 -0.059 0.000 0.869 252 E CB -0.093 29.583 29.700 -0.039 0.000 0.835 252 E HN 0.672 nan 8.360 nan 0.000 0.493 253 L N 0.048 121.191 121.223 -0.133 0.000 2.005 253 L HA -0.138 4.171 4.340 -0.052 0.000 0.207 253 L C 2.612 179.551 176.870 0.114 0.000 1.072 253 L CA 0.844 55.587 54.840 -0.161 0.000 0.744 253 L CB -0.548 41.142 42.059 -0.615 0.000 0.895 253 L HN 0.270 nan 8.230 nan 0.000 0.433 254 M N 0.274 119.913 119.600 0.065 0.000 2.088 254 M HA -0.278 4.171 4.480 -0.052 0.000 0.256 254 M C 2.564 178.985 176.300 0.202 0.000 1.071 254 M CA 2.119 57.550 55.300 0.218 0.000 1.097 254 M CB -0.516 32.015 32.600 -0.115 0.000 1.315 254 M HN 0.159 nan 8.290 nan 0.000 0.406 255 S N -0.731 114.988 115.700 0.032 0.000 2.440 255 S HA -0.144 4.295 4.470 -0.052 0.000 0.238 255 S C 1.945 176.632 174.600 0.145 0.000 1.010 255 S CA 1.713 59.950 58.200 0.062 0.000 0.972 255 S CB -0.615 62.585 63.200 -0.001 0.000 0.774 255 S HN 0.784 nan 8.310 nan 0.000 0.501 256 S N 0.715 116.526 115.700 0.184 0.000 2.428 256 S HA -0.002 4.437 4.470 -0.052 0.000 0.230 256 S C 1.766 176.482 174.600 0.193 0.000 1.014 256 S CA 0.830 59.148 58.200 0.197 0.000 0.957 256 S CB -0.581 62.760 63.200 0.236 0.000 0.784 256 S HN 0.445 nan 8.310 nan 0.000 0.499 257 L N 2.391 123.739 121.223 0.209 0.000 2.131 257 L HA 0.040 4.349 4.340 -0.052 0.000 0.210 257 L C 2.278 179.101 176.870 -0.078 0.000 1.092 257 L CA 1.743 56.504 54.840 -0.131 0.000 0.759 257 L CB -0.373 41.469 42.059 -0.361 0.000 0.903 257 L HN 0.470 nan 8.230 nan 0.000 0.435 258 V N -4.129 115.821 119.914 0.059 0.000 3.644 258 V HA 0.569 4.658 4.120 -0.052 0.000 0.267 258 V C 0.918 177.029 176.094 0.028 0.000 1.277 258 V CA 0.220 62.535 62.300 0.025 0.000 1.096 258 V CB -0.799 31.080 31.823 0.092 0.000 0.828 258 V HN 0.310 nan 8.190 nan 0.000 0.446 259 A N 0.000 122.851 122.820 0.052 0.000 2.254 259 A HA 0.000 4.289 4.320 -0.052 0.000 0.244 259 A CA 0.000 52.061 52.037 0.041 0.000 0.836 259 A CB 0.000 19.031 19.000 0.052 0.000 0.831 259 A HN 0.000 nan 8.150 nan 0.000 0.486