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 1k82_1_D DATA FIRST_RESID 1 DATA SEQUENCE PELPEVETSR RGIEPHLVGA TILHAVVRNG RLRWPVSEEI YRLSDQPVLS DATA SEQUENCE VQRRAKYLLL ELPEGWIIIH LGMSGSLRIL PEELPPEKHD HVDLVMSNGK DATA SEQUENCE VLRYTDPRRF GAWLWTKELE GHNVLTHLGP EPLSDDFNGE YLHQKCAKKK DATA SEQUENCE TAIKPWLMDN KLVVGVGNIY ASESLFAAGI HPDRLASSLS LAECELLARV DATA SEQUENCE IKAVLLRSIE QGGTTLXXXX XXXXKPGYFA QELQVYGRKG EPCRVCGTPI DATA SEQUENCE VATKHAQRAT FYCRQCQK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.273 177.300 -0.045 0.000 1.155 1 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 1 P CB 0.000 31.651 31.700 -0.082 0.000 0.726 2 E N 0.513 120.720 120.200 0.012 0.000 2.568 2 E HA 0.407 4.795 4.350 0.064 0.000 0.242 2 E C 0.662 177.232 176.600 -0.050 0.000 0.945 2 E CA -1.057 55.357 56.400 0.024 0.000 0.918 2 E CB 1.235 31.049 29.700 0.189 0.000 1.386 2 E HN 0.319 nan 8.360 nan 0.000 0.426 3 L N 0.973 122.133 121.223 -0.105 0.000 1.990 3 L HA -0.137 4.241 4.340 0.064 0.000 0.213 3 L C -0.889 175.872 176.870 -0.182 0.000 1.072 3 L CA 2.004 56.749 54.840 -0.157 0.000 0.755 3 L CB -0.808 41.135 42.059 -0.193 0.000 0.889 3 L HN 0.377 nan 8.230 nan 0.000 0.432 4 P HA -0.154 nan 4.420 nan 0.000 0.216 4 P C 1.018 178.240 177.300 -0.130 0.000 1.150 4 P CA 1.392 64.337 63.100 -0.259 0.000 0.837 4 P CB 0.077 31.509 31.700 -0.447 0.000 0.786 5 E N -0.944 119.213 120.200 -0.071 0.000 2.046 5 E HA -0.085 4.303 4.350 0.064 0.000 0.190 5 E C 2.019 178.591 176.600 -0.048 0.000 0.982 5 E CA 0.806 57.187 56.400 -0.032 0.000 0.800 5 E CB -1.296 28.402 29.700 -0.003 0.000 0.756 5 E HN -0.002 nan 8.360 nan 0.000 0.449 6 V N 1.069 120.941 119.914 -0.071 0.000 2.515 6 V HA -0.212 3.946 4.120 0.064 0.000 0.250 6 V C 2.266 178.323 176.094 -0.061 0.000 1.058 6 V CA 1.862 64.116 62.300 -0.076 0.000 1.064 6 V CB -0.373 31.384 31.823 -0.110 0.000 0.675 6 V HN 0.219 nan 8.190 nan 0.000 0.461 7 E N 0.451 120.607 120.200 -0.074 0.000 2.106 7 E HA -0.163 4.226 4.350 0.064 0.000 0.192 7 E C 2.149 178.721 176.600 -0.046 0.000 0.984 7 E CA 1.877 58.237 56.400 -0.065 0.000 0.806 7 E CB -0.436 29.210 29.700 -0.090 0.000 0.750 7 E HN 0.526 nan 8.360 nan 0.000 0.458 8 T N -0.334 114.192 114.554 -0.046 0.000 2.777 8 T HA -0.091 4.297 4.350 0.064 0.000 0.266 8 T C 1.955 176.652 174.700 -0.006 0.000 1.040 8 T CA 1.389 63.474 62.100 -0.024 0.000 1.141 8 T CB -0.370 68.485 68.868 -0.021 0.000 0.868 8 T HN 0.120 nan 8.240 nan 0.000 0.444 9 S N 0.770 116.467 115.700 -0.005 0.000 2.383 9 S HA -0.115 4.393 4.470 0.064 0.000 0.229 9 S C 2.069 176.680 174.600 0.019 0.000 1.030 9 S CA 0.999 59.207 58.200 0.013 0.000 1.002 9 S CB -0.248 62.958 63.200 0.010 0.000 0.829 9 S HN 0.397 nan 8.310 nan 0.000 0.467 10 R N 1.076 121.577 120.500 0.002 0.000 2.073 10 R HA -0.023 4.355 4.340 0.064 0.000 0.234 10 R C 2.425 178.732 176.300 0.011 0.000 1.134 10 R CA 1.258 57.362 56.100 0.006 0.000 0.952 10 R CB -0.129 30.167 30.300 -0.007 0.000 0.850 10 R HN 0.300 nan 8.270 nan 0.000 0.433 11 R N -0.912 119.589 120.500 0.001 0.000 2.092 11 R HA -0.061 4.317 4.340 0.064 0.000 0.231 11 R C 2.284 178.591 176.300 0.012 0.000 1.119 11 R CA 1.301 57.400 56.100 -0.001 0.000 0.970 11 R CB -0.336 29.958 30.300 -0.010 0.000 0.864 11 R HN 0.373 nan 8.270 nan 0.000 0.440 12 G N 1.325 110.145 108.800 0.032 0.000 2.430 12 G HA2 -0.150 3.848 3.960 0.064 0.000 0.216 12 G HA3 -0.150 3.848 3.960 0.064 0.000 0.216 12 G C 1.475 176.448 174.900 0.122 0.000 1.146 12 G CA 0.505 45.645 45.100 0.067 0.000 0.793 12 G HN 0.398 nan 8.290 nan 0.000 0.537 13 I N -1.811 118.819 120.570 0.100 0.000 2.852 13 I HA 0.225 4.433 4.170 0.064 0.000 0.264 13 I C 2.171 178.346 176.117 0.096 0.000 1.179 13 I CA 1.146 62.530 61.300 0.140 0.000 1.480 13 I CB -0.280 37.787 38.000 0.110 0.000 1.111 13 I HN 0.216 nan 8.210 nan 0.000 0.441 14 E N 3.081 123.304 120.200 0.039 0.000 2.086 14 E HA -0.221 4.167 4.350 0.064 0.000 0.205 14 E C -0.443 176.136 176.600 -0.035 0.000 1.027 14 E CA 2.575 58.978 56.400 0.006 0.000 0.830 14 E CB -1.074 28.622 29.700 -0.007 0.000 0.751 14 E HN 0.411 nan 8.360 nan 0.000 0.456 15 P HA -0.151 nan 4.420 nan 0.000 0.222 15 P C 0.649 177.800 177.300 -0.249 0.000 1.147 15 P CA 1.398 64.367 63.100 -0.218 0.000 0.790 15 P CB -0.090 31.399 31.700 -0.352 0.000 0.780 16 H N -1.403 117.675 119.070 0.015 0.000 2.563 16 H HA 0.255 4.850 4.556 0.065 0.000 0.264 16 H C 1.921 177.260 175.328 0.018 0.000 0.957 16 H CA 0.487 56.545 56.048 0.016 0.000 1.173 16 H CB 0.348 30.122 29.762 0.020 0.000 1.420 16 H HN 0.201 nan 8.280 nan 0.000 0.551 17 L N -0.205 121.080 121.223 0.104 0.000 2.445 17 L HA 0.134 4.512 4.340 0.064 0.000 0.207 17 L C 0.690 177.583 176.870 0.039 0.000 1.053 17 L CA 0.122 55.008 54.840 0.077 0.000 0.841 17 L CB 0.380 42.487 42.059 0.079 0.000 1.074 17 L HN -0.146 nan 8.230 nan 0.000 0.479 18 V N 1.736 121.661 119.914 0.018 0.000 2.599 18 V HA 0.167 4.325 4.120 0.064 0.000 0.300 18 V C 1.339 177.432 176.094 -0.000 0.000 1.034 18 V CA 1.316 63.617 62.300 0.000 0.000 1.115 18 V CB 0.280 32.097 31.823 -0.011 0.000 0.934 18 V HN 0.690 nan 8.190 nan 0.000 0.485 19 G N 3.408 112.206 108.800 -0.004 0.000 2.162 19 G HA2 -0.076 3.922 3.960 0.064 0.000 0.260 19 G HA3 -0.076 3.922 3.960 0.064 0.000 0.260 19 G C 0.244 175.148 174.900 0.007 0.000 0.976 19 G CA 0.338 45.437 45.100 -0.002 0.000 0.655 19 G HN 1.494 nan 8.290 nan 0.000 0.533 20 A N -1.063 121.766 122.820 0.015 0.000 2.309 20 A HA 0.956 5.314 4.320 0.064 0.000 0.317 20 A C 0.161 177.755 177.584 0.018 0.000 1.134 20 A CA 0.391 52.441 52.037 0.022 0.000 0.866 20 A CB 1.380 20.402 19.000 0.036 0.000 1.329 20 A HN 0.727 nan 8.150 nan 0.000 0.477 21 T N 0.917 115.482 114.554 0.018 0.000 2.841 21 T HA 0.492 4.880 4.350 0.064 0.000 0.283 21 T C -0.321 174.388 174.700 0.015 0.000 1.000 21 T CA -0.065 62.045 62.100 0.017 0.000 0.977 21 T CB 0.842 69.719 68.868 0.015 0.000 0.979 21 T HN 0.414 nan 8.240 nan 0.000 0.446 22 I N 4.100 124.682 120.570 0.019 0.000 2.347 22 I HA 0.110 4.318 4.170 0.064 0.000 0.294 22 I C 1.545 177.665 176.117 0.005 0.000 1.090 22 I CA -0.190 61.114 61.300 0.007 0.000 1.314 22 I CB 0.355 38.372 38.000 0.028 0.000 1.423 22 I HN 0.592 nan 8.210 nan 0.000 0.503 23 L N 6.170 127.385 121.223 -0.013 0.000 2.017 23 L HA -0.081 4.297 4.340 0.064 0.000 0.208 23 L C 0.949 177.902 176.870 0.138 0.000 1.073 23 L CA 1.261 56.139 54.840 0.063 0.000 0.745 23 L CB -0.551 41.572 42.059 0.106 0.000 0.894 23 L HN 0.763 nan 8.230 nan 0.000 0.432 24 H N -2.847 116.220 119.070 -0.005 0.000 2.904 24 H HA 0.562 5.157 4.556 0.065 0.000 0.290 24 H C -1.598 173.713 175.328 -0.029 0.000 1.437 24 H CA -0.685 55.353 56.048 -0.016 0.000 1.147 24 H CB 1.372 31.125 29.762 -0.015 0.000 1.824 24 H HN -0.073 nan 8.280 nan 0.000 0.505 25 A N 1.032 123.881 122.820 0.048 0.000 2.324 25 A HA 0.577 4.935 4.320 0.064 0.000 0.330 25 A C -0.551 177.043 177.584 0.017 0.000 1.165 25 A CA -0.626 51.369 52.037 -0.070 0.000 0.813 25 A CB 1.340 20.265 19.000 -0.125 0.000 1.197 25 A HN 0.384 nan 8.150 nan 0.000 0.484 26 V N 3.216 123.083 119.914 -0.077 0.000 2.293 26 V HA 0.273 4.431 4.120 0.064 0.000 0.275 26 V C -0.353 175.660 176.094 -0.136 0.000 1.021 26 V CA -0.428 61.851 62.300 -0.034 0.000 0.815 26 V CB 0.934 32.755 31.823 -0.004 0.000 1.025 26 V HN 0.572 nan 8.190 nan 0.000 0.448 27 V N 6.745 126.573 119.914 -0.144 0.000 2.318 27 V HA 0.367 4.525 4.120 0.064 0.000 0.271 27 V C 1.100 177.186 176.094 -0.014 0.000 1.030 27 V CA -0.284 61.887 62.300 -0.216 0.000 0.844 27 V CB 0.968 32.431 31.823 -0.601 0.000 1.015 27 V HN 0.807 nan 8.190 nan 0.000 0.460 28 R N 2.569 123.081 120.500 0.020 0.000 2.308 28 R HA 0.231 4.609 4.340 0.064 0.000 0.202 28 R C 0.432 176.803 176.300 0.117 0.000 0.898 28 R CA 0.040 56.192 56.100 0.086 0.000 1.046 28 R CB 0.382 30.737 30.300 0.092 0.000 1.026 28 R HN 0.593 nan 8.270 nan 0.000 0.512 29 N N -0.481 118.274 118.700 0.092 0.000 2.572 29 N HA 0.080 4.858 4.740 0.064 0.000 0.287 29 N C -0.451 175.070 175.510 0.018 0.000 1.136 29 N CA -0.080 52.981 53.050 0.019 0.000 0.900 29 N CB 1.971 40.341 38.487 -0.196 0.000 1.484 29 N HN 0.107 nan 8.380 nan 0.000 0.526 30 G N 1.809 110.671 108.800 0.103 0.000 3.233 30 G HA2 0.061 4.059 3.960 0.064 0.000 0.227 30 G HA3 0.061 4.059 3.960 0.064 0.000 0.227 30 G C 0.512 175.496 174.900 0.139 0.000 1.175 30 G CA -0.049 45.148 45.100 0.163 0.000 0.781 30 G HN 0.414 nan 8.290 nan 0.000 0.542 31 R N 0.565 121.108 120.500 0.072 0.000 3.559 31 R HA 0.361 4.739 4.340 0.064 0.000 0.273 31 R C -0.297 176.049 176.300 0.077 0.000 1.423 31 R CA -0.509 55.636 56.100 0.075 0.000 1.581 31 R CB 0.202 30.530 30.300 0.046 0.000 1.338 31 R HN 0.098 nan 8.270 nan 0.000 0.667 32 L N 0.138 121.446 121.223 0.141 0.000 3.011 32 L HA 0.301 4.679 4.340 0.064 0.000 0.185 32 L C 2.138 179.085 176.870 0.128 0.000 1.457 32 L CA -0.061 54.896 54.840 0.195 0.000 1.482 32 L CB -0.183 42.059 42.059 0.305 0.000 2.432 32 L HN 0.247 nan 8.230 nan 0.000 0.546 33 R N -0.871 119.696 120.500 0.112 0.000 2.096 33 R HA -0.144 4.234 4.340 0.064 0.000 0.240 33 R C -0.238 175.779 176.300 -0.471 0.000 1.139 33 R CA 1.431 57.389 56.100 -0.237 0.000 0.952 33 R CB 0.068 30.136 30.300 -0.386 0.000 0.854 33 R HN 0.414 nan 8.270 nan 0.000 0.436 34 W N -0.215 121.149 121.300 0.107 0.000 2.762 34 W HA 0.378 5.077 4.660 0.066 0.000 0.355 34 W C -2.214 174.376 176.519 0.119 0.000 1.124 34 W CA -2.375 55.028 57.345 0.097 0.000 1.141 34 W CB -0.075 29.439 29.460 0.090 0.000 1.432 34 W HN -0.134 nan 8.180 nan 0.000 0.586 35 P HA -0.008 nan 4.420 nan 0.000 0.268 35 P C -0.149 177.329 177.300 0.296 0.000 1.205 35 P CA 0.021 63.282 63.100 0.269 0.000 0.771 35 P CB 0.495 32.330 31.700 0.226 0.000 0.858 36 V N 3.236 123.313 119.914 0.272 0.000 2.599 36 V HA -0.040 4.119 4.120 0.064 0.000 0.300 36 V C 0.771 177.033 176.094 0.280 0.000 1.034 36 V CA 0.406 62.851 62.300 0.241 0.000 1.115 36 V CB -0.078 31.776 31.823 0.050 0.000 0.934 36 V HN 0.589 nan 8.190 nan 0.000 0.485 37 S N 3.771 119.624 115.700 0.256 0.000 2.563 37 S HA 0.007 4.515 4.470 0.064 0.000 0.284 37 S C 1.211 175.978 174.600 0.279 0.000 1.331 37 S CA -0.385 57.964 58.200 0.248 0.000 1.047 37 S CB 0.709 64.068 63.200 0.265 0.000 0.859 37 S HN 0.848 nan 8.310 nan 0.000 0.514 38 E N 2.255 122.593 120.200 0.231 0.000 2.070 38 E HA -0.186 4.202 4.350 0.064 0.000 0.197 38 E C 1.699 178.382 176.600 0.138 0.000 1.004 38 E CA 1.544 58.067 56.400 0.205 0.000 0.805 38 E CB -0.305 29.442 29.700 0.078 0.000 0.744 38 E HN 0.684 nan 8.360 nan 0.000 0.451 39 E N -0.044 120.159 120.200 0.005 0.000 2.209 39 E HA -0.151 4.237 4.350 0.064 0.000 0.196 39 E C 1.942 178.441 176.600 -0.168 0.000 0.993 39 E CA 0.663 56.922 56.400 -0.234 0.000 0.819 39 E CB -0.113 29.165 29.700 -0.703 0.000 0.745 39 E HN 0.281 nan 8.360 nan 0.000 0.477 40 I N -0.288 120.293 120.570 0.017 0.000 2.353 40 I HA -0.216 3.993 4.170 0.064 0.000 0.248 40 I C 1.658 177.738 176.117 -0.062 0.000 1.119 40 I CA 1.267 62.573 61.300 0.010 0.000 1.417 40 I CB -0.936 37.105 38.000 0.068 0.000 1.078 40 I HN 0.166 nan 8.210 nan 0.000 0.421 41 Y N 1.424 121.712 120.300 -0.020 0.000 2.165 41 Y HA -0.157 4.432 4.550 0.065 0.000 0.286 41 Y C 2.563 178.439 175.900 -0.039 0.000 1.155 41 Y CA 1.452 59.537 58.100 -0.026 0.000 1.164 41 Y CB -0.373 38.077 38.460 -0.017 0.000 0.978 41 Y HN 0.084 nan 8.280 nan 0.000 0.513 42 R N 0.263 120.816 120.500 0.088 0.000 2.310 42 R HA 0.099 4.477 4.340 0.064 0.000 0.202 42 R C -0.034 176.239 176.300 -0.045 0.000 0.933 42 R CA -0.072 56.032 56.100 0.006 0.000 1.054 42 R CB -0.357 29.919 30.300 -0.040 0.000 0.985 42 R HN 0.257 nan 8.270 nan 0.000 0.489 43 L N 1.635 122.823 121.223 -0.058 0.000 2.578 43 L HA -0.073 4.305 4.340 0.064 0.000 0.279 43 L C 0.472 177.338 176.870 -0.008 0.000 1.227 43 L CA 0.706 55.504 54.840 -0.071 0.000 0.900 43 L CB 0.429 42.466 42.059 -0.037 0.000 1.144 43 L HN -0.000 nan 8.230 nan 0.000 0.496 44 S N 3.345 119.033 115.700 -0.020 0.000 2.750 44 S HA 0.211 4.719 4.470 0.064 0.000 0.276 44 S C -0.551 174.056 174.600 0.012 0.000 1.165 44 S CA -0.767 57.441 58.200 0.013 0.000 1.047 44 S CB 0.692 63.890 63.200 -0.003 0.000 1.056 44 S HN 0.757 nan 8.310 nan 0.000 0.481 45 D N 2.897 123.316 120.400 0.031 0.000 2.735 45 D HA -0.110 4.568 4.640 0.064 0.000 0.235 45 D C -0.613 175.697 176.300 0.017 0.000 1.175 45 D CA 1.050 55.065 54.000 0.025 0.000 0.683 45 D CB -0.273 40.540 40.800 0.020 0.000 1.008 45 D HN 0.593 nan 8.370 nan 0.000 0.416 46 Q N 0.446 120.258 119.800 0.020 0.000 2.340 46 Q HA 0.333 4.711 4.340 0.064 0.000 0.259 46 Q C -2.193 173.822 176.000 0.026 0.000 0.964 46 Q CA -1.649 54.169 55.803 0.026 0.000 0.900 46 Q CB 1.713 30.476 28.738 0.042 0.000 1.228 46 Q HN 0.158 nan 8.270 nan 0.000 0.449 47 P HA 0.081 nan 4.420 nan 0.000 0.276 47 P C -0.306 176.990 177.300 -0.007 0.000 1.230 47 P CA -0.234 62.868 63.100 0.003 0.000 0.776 47 P CB 0.883 32.578 31.700 -0.007 0.000 0.888 48 V N 5.302 125.213 119.914 -0.004 0.000 2.406 48 V HA 0.104 4.262 4.120 0.064 0.000 0.272 48 V C 1.695 177.762 176.094 -0.045 0.000 1.043 48 V CA 0.015 62.303 62.300 -0.020 0.000 0.915 48 V CB 0.630 32.459 31.823 0.010 0.000 0.988 48 V HN 0.473 nan 8.190 nan 0.000 0.466 49 L N 3.207 124.375 121.223 -0.092 0.000 2.416 49 L HA 0.298 4.677 4.340 0.064 0.000 0.216 49 L C 0.884 177.710 176.870 -0.074 0.000 1.098 49 L CA 0.694 55.478 54.840 -0.093 0.000 0.840 49 L CB 0.425 42.397 42.059 -0.145 0.000 0.981 49 L HN 0.711 nan 8.230 nan 0.000 0.462 50 S N -1.120 114.536 115.700 -0.075 0.000 2.586 50 S HA 0.459 4.967 4.470 0.064 0.000 0.277 50 S C -1.483 173.119 174.600 0.004 0.000 1.131 50 S CA -0.573 57.609 58.200 -0.029 0.000 0.848 50 S CB 1.670 64.858 63.200 -0.019 0.000 1.091 50 S HN -0.232 nan 8.310 nan 0.000 0.453 51 V N 4.164 124.099 119.914 0.035 0.000 2.380 51 V HA 0.523 4.681 4.120 0.064 0.000 0.286 51 V C -0.159 175.975 176.094 0.066 0.000 1.015 51 V CA -0.469 61.864 62.300 0.055 0.000 0.834 51 V CB 0.992 32.838 31.823 0.038 0.000 1.009 51 V HN 0.864 nan 8.190 nan 0.000 0.428 52 Q N 2.944 122.807 119.800 0.103 0.000 2.333 52 Q HA 0.722 5.100 4.340 0.064 0.000 0.266 52 Q C -0.455 175.566 176.000 0.036 0.000 1.053 52 Q CA -0.951 54.895 55.803 0.072 0.000 0.890 52 Q CB 2.662 31.464 28.738 0.106 0.000 1.337 52 Q HN 0.641 nan 8.270 nan 0.000 0.474 53 R N 0.484 120.987 120.500 0.004 0.000 2.686 53 R HA 0.603 4.981 4.340 0.064 0.000 0.283 53 R C -1.583 174.702 176.300 -0.025 0.000 0.978 53 R CA -0.749 55.347 56.100 -0.006 0.000 0.897 53 R CB 1.500 31.787 30.300 -0.021 0.000 1.192 53 R HN 0.470 nan 8.270 nan 0.000 0.457 54 R N 3.202 123.700 120.500 -0.003 0.000 2.483 54 R HA 0.545 4.923 4.340 0.064 0.000 0.303 54 R C -0.390 175.948 176.300 0.062 0.000 0.987 54 R CA 0.618 56.707 56.100 -0.017 0.000 0.881 54 R CB 1.159 31.409 30.300 -0.083 0.000 1.177 54 R HN 0.946 nan 8.270 nan 0.000 0.451 55 A N 4.094 126.920 122.820 0.010 0.000 5.277 55 A HA -0.315 4.043 4.320 0.064 0.000 0.304 55 A C -0.096 177.488 177.584 0.001 0.000 1.976 55 A CA 1.556 53.608 52.037 0.024 0.000 0.715 55 A CB -1.255 17.816 19.000 0.118 0.000 1.275 55 A HN 0.736 nan 8.150 nan 0.000 0.367 56 K N -0.754 119.635 120.400 -0.018 0.000 2.498 56 K HA 0.384 4.742 4.320 0.064 0.000 0.207 56 K C -1.045 175.401 176.600 -0.256 0.000 1.033 56 K CA 0.070 56.258 56.287 -0.165 0.000 1.138 56 K CB 0.385 32.752 32.500 -0.223 0.000 0.860 56 K HN 0.450 nan 8.250 nan 0.000 0.490 57 Y N 0.746 121.061 120.300 0.026 0.000 2.320 57 Y HA 0.296 4.881 4.550 0.059 0.000 0.334 57 Y C 0.321 176.190 175.900 -0.053 0.000 1.055 57 Y CA -0.896 57.215 58.100 0.018 0.000 1.143 57 Y CB 0.903 39.366 38.460 0.004 0.000 1.193 57 Y HN -0.123 nan 8.280 nan 0.000 0.477 58 L N 4.562 125.822 121.223 0.062 0.000 2.357 58 L HA 0.493 4.871 4.340 0.064 0.000 0.273 58 L C -0.789 176.092 176.870 0.019 0.000 1.080 58 L CA -0.584 54.262 54.840 0.009 0.000 0.803 58 L CB 0.878 42.910 42.059 -0.045 0.000 1.174 58 L HN 0.478 nan 8.230 nan 0.000 0.443 59 L N 4.697 125.951 121.223 0.052 0.000 2.406 59 L HA 0.460 4.838 4.340 0.064 0.000 0.270 59 L C -0.888 176.104 176.870 0.203 0.000 0.982 59 L CA -0.421 54.502 54.840 0.138 0.000 0.843 59 L CB 1.526 43.669 42.059 0.140 0.000 1.225 59 L HN 0.421 nan 8.230 nan 0.000 0.412 60 L N 2.972 124.287 121.223 0.155 0.000 2.257 60 L HA 0.397 4.775 4.340 0.064 0.000 0.290 60 L C 0.390 177.234 176.870 -0.042 0.000 1.044 60 L CA -0.247 54.639 54.840 0.077 0.000 0.810 60 L CB 1.292 43.392 42.059 0.069 0.000 1.193 60 L HN 0.643 nan 8.230 nan 0.000 0.425 61 E N 4.766 124.809 120.200 -0.262 0.000 2.129 61 E HA 0.351 4.739 4.350 0.064 0.000 0.283 61 E C -0.917 175.364 176.600 -0.532 0.000 1.080 61 E CA -0.341 55.535 56.400 -0.872 0.000 0.867 61 E CB 0.730 29.864 29.700 -0.943 0.000 1.056 61 E HN 0.515 nan 8.360 nan 0.000 0.404 62 L N 5.076 125.983 121.223 -0.527 0.000 2.358 62 L HA 0.336 4.714 4.340 0.064 0.000 0.268 62 L C -1.612 175.120 176.870 -0.230 0.000 1.032 62 L CA -2.257 52.457 54.840 -0.209 0.000 0.805 62 L CB 0.921 43.028 42.059 0.079 0.000 1.253 62 L HN 0.423 nan 8.230 nan 0.000 0.452 63 P HA -0.147 nan 4.420 nan 0.000 0.215 63 P C 0.653 177.930 177.300 -0.039 0.000 1.153 63 P CA 1.275 64.334 63.100 -0.069 0.000 0.853 63 P CB 0.324 32.015 31.700 -0.016 0.000 0.788 64 E N -1.250 118.981 120.200 0.052 0.000 2.603 64 E HA 0.358 4.746 4.350 0.064 0.000 0.211 64 E C 0.788 177.483 176.600 0.157 0.000 0.995 64 E CA 0.064 56.531 56.400 0.112 0.000 0.990 64 E CB 0.921 30.721 29.700 0.166 0.000 1.036 64 E HN 0.156 nan 8.360 nan 0.000 0.475 65 G N 0.042 108.810 108.800 -0.054 0.000 2.427 65 G HA2 0.367 4.366 3.960 0.064 0.000 0.306 65 G HA3 0.367 4.366 3.960 0.064 0.000 0.306 65 G C -2.038 172.341 174.900 -0.868 0.000 1.280 65 G CA -0.907 43.871 45.100 -0.537 0.000 0.837 65 G HN 0.006 nan 8.290 nan 0.000 0.482 66 W N -0.133 120.489 121.300 -1.130 0.000 2.839 66 W HA 0.685 5.328 4.660 -0.029 0.000 0.334 66 W C -0.269 175.931 176.519 -0.532 0.000 1.064 66 W CA -0.686 56.294 57.345 -0.608 0.000 1.236 66 W CB 1.659 30.877 29.460 -0.404 0.000 1.405 66 W HN 0.311 nan 8.180 nan 0.000 0.478 67 I N 4.643 125.262 120.570 0.082 0.000 2.352 67 I HA 0.271 4.480 4.170 0.064 0.000 0.290 67 I C -0.071 176.074 176.117 0.046 0.000 1.036 67 I CA -0.523 60.891 61.300 0.189 0.000 1.336 67 I CB 0.435 38.603 38.000 0.281 0.000 1.407 67 I HN 0.217 nan 8.210 nan 0.000 0.497 68 I N 7.804 128.368 120.570 -0.011 0.000 2.321 68 I HA 0.400 4.608 4.170 0.064 0.000 0.291 68 I C -0.278 175.735 176.117 -0.174 0.000 0.998 68 I CA -0.314 60.943 61.300 -0.072 0.000 1.227 68 I CB 1.050 38.988 38.000 -0.103 0.000 1.368 68 I HN 0.389 nan 8.210 nan 0.000 0.466 69 I N 5.669 126.101 120.570 -0.230 0.000 2.433 69 I HA 0.409 4.617 4.170 0.064 0.000 0.292 69 I C -0.328 175.738 176.117 -0.084 0.000 1.001 69 I CA -0.577 60.440 61.300 -0.471 0.000 1.119 69 I CB 1.707 39.229 38.000 -0.796 0.000 1.289 69 I HN 0.564 nan 8.210 nan 0.000 0.438 70 H N 6.096 125.088 119.070 -0.131 0.000 2.690 70 H HA 0.460 5.053 4.556 0.061 0.000 0.368 70 H C -0.359 175.021 175.328 0.088 0.000 1.150 70 H CA -0.569 55.444 56.048 -0.059 0.000 1.174 70 H CB 2.576 32.309 29.762 -0.048 0.000 1.684 70 H HN 0.587 nan 8.280 nan 0.000 0.538 71 L N 3.100 124.195 121.223 -0.214 0.000 2.554 71 L HA 0.182 4.561 4.340 0.064 0.000 0.225 71 L C 1.639 178.570 176.870 0.101 0.000 1.104 71 L CA 0.625 55.488 54.840 0.040 0.000 0.866 71 L CB -0.154 41.866 42.059 -0.065 0.000 1.047 71 L HN 0.957 nan 8.230 nan 0.000 0.468 72 G N 0.798 109.690 108.800 0.153 0.000 2.574 72 G HA2 -0.362 3.637 3.960 0.064 0.000 0.286 72 G HA3 -0.362 3.637 3.960 0.064 0.000 0.286 72 G C 0.611 175.615 174.900 0.173 0.000 1.212 72 G CA 0.385 45.685 45.100 0.333 0.000 0.979 72 G HN 0.020 nan 8.290 nan 0.000 0.557 73 M N 1.246 120.957 119.600 0.185 0.000 2.501 73 M HA 0.187 4.705 4.480 0.064 0.000 0.261 73 M C 2.196 178.474 176.300 -0.036 0.000 1.129 73 M CA 2.022 57.368 55.300 0.076 0.000 1.126 73 M CB -0.163 32.502 32.600 0.107 0.000 1.359 73 M HN 1.094 nan 8.290 nan 0.000 0.471 74 S N -1.542 114.105 115.700 -0.088 0.000 3.031 74 S HA 0.411 4.919 4.470 0.064 0.000 0.253 74 S C 0.598 175.121 174.600 -0.128 0.000 0.996 74 S CA -0.478 57.645 58.200 -0.128 0.000 1.098 74 S CB -0.068 63.005 63.200 -0.211 0.000 1.042 74 S HN 0.256 nan 8.310 nan 0.000 0.593 75 G N 1.431 110.180 108.800 -0.084 0.000 2.476 75 G HA2 0.614 4.612 3.960 0.064 0.000 0.286 75 G HA3 0.614 4.612 3.960 0.064 0.000 0.286 75 G C -0.398 174.440 174.900 -0.103 0.000 1.177 75 G CA -0.167 44.846 45.100 -0.145 0.000 0.870 75 G HN 0.922 nan 8.290 nan 0.000 0.528 76 S N -0.536 115.082 115.700 -0.137 0.000 2.596 76 S HA 0.714 5.222 4.470 0.064 0.000 0.270 76 S C -1.181 173.440 174.600 0.036 0.000 1.155 76 S CA -0.921 57.258 58.200 -0.035 0.000 0.827 76 S CB 1.552 64.724 63.200 -0.046 0.000 1.130 76 S HN 0.555 nan 8.310 nan 0.000 0.467 77 L N 0.817 122.088 121.223 0.081 0.000 2.365 77 L HA 0.713 5.091 4.340 0.064 0.000 0.273 77 L C -0.150 176.766 176.870 0.078 0.000 1.000 77 L CA -0.692 54.228 54.840 0.134 0.000 0.819 77 L CB 2.168 44.325 42.059 0.163 0.000 1.284 77 L HN 0.694 nan 8.230 nan 0.000 0.418 78 R N 2.524 123.069 120.500 0.075 0.000 2.725 78 R HA 0.593 4.971 4.340 0.064 0.000 0.277 78 R C -1.264 175.050 176.300 0.024 0.000 0.987 78 R CA -0.919 55.202 56.100 0.035 0.000 0.901 78 R CB 2.705 33.013 30.300 0.012 0.000 1.207 78 R HN 0.379 nan 8.270 nan 0.000 0.463 79 I N 4.442 124.998 120.570 -0.022 0.000 2.304 79 I HA 0.246 4.455 4.170 0.064 0.000 0.291 79 I C -0.037 176.017 176.117 -0.104 0.000 1.018 79 I CA -0.288 60.959 61.300 -0.088 0.000 1.260 79 I CB 0.962 38.812 38.000 -0.250 0.000 1.390 79 I HN 0.429 nan 8.210 nan 0.000 0.475 80 L N 8.764 129.943 121.223 -0.073 0.000 2.325 80 L HA 0.350 4.728 4.340 0.064 0.000 0.279 80 L C -1.064 175.761 176.870 -0.075 0.000 1.054 80 L CA -1.439 53.363 54.840 -0.062 0.000 0.804 80 L CB 1.180 43.217 42.059 -0.036 0.000 1.200 80 L HN 0.331 nan 8.230 nan 0.000 0.436 81 P HA -0.083 nan 4.420 nan 0.000 0.217 81 P C 0.306 177.586 177.300 -0.033 0.000 1.150 81 P CA 1.394 64.462 63.100 -0.053 0.000 0.832 81 P CB 0.330 32.008 31.700 -0.037 0.000 0.787 82 E N -0.405 119.778 120.200 -0.027 0.000 2.458 82 E HA 0.322 4.710 4.350 0.064 0.000 0.278 82 E C -0.975 175.615 176.600 -0.017 0.000 1.004 82 E CA -0.784 55.606 56.400 -0.018 0.000 0.823 82 E CB 0.071 29.765 29.700 -0.011 0.000 1.396 82 E HN 0.039 nan 8.360 nan 0.000 0.463 83 E N 0.648 120.841 120.200 -0.011 0.000 1.881 83 E HA 0.251 4.639 4.350 0.064 0.000 0.264 83 E C -0.409 176.187 176.600 -0.007 0.000 1.243 83 E CA -0.171 56.224 56.400 -0.008 0.000 0.965 83 E CB -0.063 29.639 29.700 0.003 0.000 1.055 83 E HN 0.455 nan 8.360 nan 0.000 0.412 84 L N 5.262 126.478 121.223 -0.012 0.000 2.395 84 L HA 0.319 4.697 4.340 0.064 0.000 0.269 84 L C -2.236 174.627 176.870 -0.012 0.000 1.133 84 L CA -1.492 53.341 54.840 -0.012 0.000 0.812 84 L CB 0.438 42.487 42.059 -0.016 0.000 1.125 84 L HN 0.240 nan 8.230 nan 0.000 0.452 85 P HA 0.175 nan 4.420 nan 0.000 0.268 85 P C -2.628 174.660 177.300 -0.020 0.000 1.208 85 P CA -0.710 62.383 63.100 -0.012 0.000 0.777 85 P CB -0.338 31.354 31.700 -0.012 0.000 0.875 86 P HA 0.254 nan 4.420 nan 0.000 0.281 86 P C -0.458 176.813 177.300 -0.048 0.000 1.249 86 P CA -0.279 62.801 63.100 -0.033 0.000 0.810 86 P CB 1.200 32.885 31.700 -0.025 0.000 1.008 87 E N 0.508 120.668 120.200 -0.067 0.000 2.312 87 E HA 0.089 4.477 4.350 0.064 0.000 0.259 87 E C 1.342 177.853 176.600 -0.147 0.000 1.122 87 E CA -0.678 55.666 56.400 -0.094 0.000 0.922 87 E CB 0.729 30.378 29.700 -0.085 0.000 1.109 87 E HN 0.430 nan 8.360 nan 0.000 0.442 88 K N 0.772 121.036 120.400 -0.227 0.000 2.281 88 K HA -0.187 4.171 4.320 0.064 0.000 0.203 88 K C 0.709 177.053 176.600 -0.426 0.000 1.046 88 K CA 1.553 57.636 56.287 -0.338 0.000 0.938 88 K CB 0.056 32.274 32.500 -0.469 0.000 0.737 88 K HN 0.471 nan 8.250 nan 0.000 0.458 89 H N 0.419 119.368 119.070 -0.202 0.000 2.592 89 H HA 0.180 4.774 4.556 0.063 0.000 0.279 89 H C -0.611 174.245 175.328 -0.786 0.000 1.089 89 H CA -0.368 55.377 56.048 -0.506 0.000 1.150 89 H CB 0.429 30.008 29.762 -0.304 0.000 1.575 89 H HN 0.219 nan 8.280 nan 0.000 0.547 90 D N 1.372 121.571 120.400 -0.335 0.000 2.508 90 D HA 0.030 4.708 4.640 0.064 0.000 0.224 90 D C 1.046 177.277 176.300 -0.115 0.000 1.171 90 D CA -0.019 53.855 54.000 -0.210 0.000 1.006 90 D CB 0.253 40.994 40.800 -0.099 0.000 1.073 90 D HN 0.375 nan 8.370 nan 0.000 0.513 91 H N -0.257 118.869 119.070 0.095 0.000 2.482 91 H HA 0.097 4.691 4.556 0.063 0.000 0.286 91 H C 0.519 175.847 175.328 0.000 0.000 1.017 91 H CA 0.523 56.631 56.048 0.101 0.000 1.322 91 H CB 0.852 30.742 29.762 0.213 0.000 1.426 91 H HN 0.085 nan 8.280 nan 0.000 0.546 92 V N 1.634 121.602 119.914 0.090 0.000 2.733 92 V HA 0.213 4.371 4.120 0.064 0.000 0.306 92 V C -0.919 175.049 176.094 -0.212 0.000 1.084 92 V CA -0.961 61.170 62.300 -0.282 0.000 0.905 92 V CB 2.880 34.103 31.823 -1.000 0.000 1.010 92 V HN 0.031 nan 8.190 nan 0.000 0.424 93 D N 3.025 123.290 120.400 -0.225 0.000 2.350 93 D HA 0.703 5.381 4.640 0.064 0.000 0.245 93 D C -1.030 175.157 176.300 -0.188 0.000 1.036 93 D CA -0.329 53.586 54.000 -0.141 0.000 0.848 93 D CB 2.433 43.183 40.800 -0.084 0.000 1.307 93 D HN 0.232 nan 8.370 nan 0.000 0.469 94 L N 1.994 123.157 121.223 -0.100 0.000 2.318 94 L HA 0.316 4.694 4.340 0.064 0.000 0.277 94 L C -0.698 176.107 176.870 -0.109 0.000 1.008 94 L CA -0.740 54.048 54.840 -0.086 0.000 0.846 94 L CB 1.646 43.736 42.059 0.052 0.000 1.220 94 L HN 0.157 nan 8.230 nan 0.000 0.423 95 V N 5.191 124.961 119.914 -0.240 0.000 2.408 95 V HA 0.326 4.484 4.120 0.064 0.000 0.267 95 V C 0.560 176.561 176.094 -0.155 0.000 1.047 95 V CA -0.461 61.701 62.300 -0.231 0.000 0.937 95 V CB 0.910 32.495 31.823 -0.397 0.000 0.999 95 V HN 0.584 nan 8.190 nan 0.000 0.472 96 M N 3.464 123.024 119.600 -0.067 0.000 2.291 96 M HA 0.259 4.777 4.480 0.064 0.000 0.324 96 M C 1.601 177.895 176.300 -0.010 0.000 1.148 96 M CA -0.176 55.110 55.300 -0.023 0.000 1.104 96 M CB 1.017 33.621 32.600 0.007 0.000 1.483 96 M HN 0.734 nan 8.290 nan 0.000 0.467 97 S N 1.300 117.003 115.700 0.006 0.000 2.419 97 S HA -0.157 4.352 4.470 0.064 0.000 0.233 97 S C 0.924 175.534 174.600 0.016 0.000 1.016 97 S CA 1.357 59.565 58.200 0.014 0.000 0.974 97 S CB -0.685 62.525 63.200 0.017 0.000 0.786 97 S HN 0.787 nan 8.310 nan 0.000 0.492 98 N N 1.421 120.132 118.700 0.019 0.000 2.421 98 N HA 0.244 5.022 4.740 0.064 0.000 0.201 98 N C 1.199 176.720 175.510 0.017 0.000 1.198 98 N CA 0.506 53.570 53.050 0.023 0.000 0.838 98 N CB -0.694 37.815 38.487 0.037 0.000 1.011 98 N HN 0.576 nan 8.380 nan 0.000 0.463 99 G N -0.412 108.394 108.800 0.009 0.000 2.220 99 G HA2 -0.367 3.631 3.960 0.064 0.000 0.269 99 G HA3 -0.367 3.631 3.960 0.064 0.000 0.269 99 G C 0.050 174.946 174.900 -0.007 0.000 0.977 99 G CA 0.649 45.750 45.100 0.002 0.000 0.634 99 G HN 0.519 nan 8.290 nan 0.000 0.539 100 K N -0.456 119.940 120.400 -0.006 0.000 2.107 100 K HA 0.645 5.003 4.320 0.064 0.000 0.251 100 K C -0.213 176.372 176.600 -0.026 0.000 1.012 100 K CA -0.445 55.828 56.287 -0.024 0.000 0.920 100 K CB 1.912 34.395 32.500 -0.028 0.000 1.033 100 K HN 0.050 nan 8.250 nan 0.000 0.478 101 V N 2.252 122.146 119.914 -0.034 0.000 2.709 101 V HA 0.194 4.352 4.120 0.064 0.000 0.308 101 V C -1.239 174.853 176.094 -0.004 0.000 1.062 101 V CA -0.964 61.319 62.300 -0.027 0.000 0.901 101 V CB 1.840 33.643 31.823 -0.034 0.000 1.003 101 V HN 0.494 nan 8.190 nan 0.000 0.425 102 L N 5.811 127.051 121.223 0.028 0.000 2.255 102 L HA 0.586 4.964 4.340 0.064 0.000 0.289 102 L C 0.003 176.934 176.870 0.102 0.000 1.046 102 L CA 0.159 55.052 54.840 0.088 0.000 0.816 102 L CB 0.671 42.821 42.059 0.152 0.000 1.197 102 L HN 0.709 nan 8.230 nan 0.000 0.427 103 R N 4.253 124.813 120.500 0.100 0.000 2.295 103 R HA 0.309 4.687 4.340 0.064 0.000 0.324 103 R C -1.743 174.673 176.300 0.194 0.000 0.968 103 R CA -0.611 55.550 56.100 0.101 0.000 0.837 103 R CB 0.833 31.154 30.300 0.036 0.000 1.133 103 R HN 0.667 nan 8.270 nan 0.000 0.450 104 Y N 3.286 123.645 120.300 0.099 0.000 2.335 104 Y HA 0.367 4.956 4.550 0.064 0.000 0.339 104 Y C -1.151 174.796 175.900 0.079 0.000 0.987 104 Y CA -0.166 58.045 58.100 0.184 0.000 1.140 104 Y CB 1.700 40.398 38.460 0.397 0.000 1.173 104 Y HN 0.545 nan 8.280 nan 0.000 0.486 105 T N 6.001 120.314 114.554 -0.401 0.000 2.807 105 T HA 0.312 4.700 4.350 0.064 0.000 0.279 105 T C -1.661 172.701 174.700 -0.563 0.000 0.993 105 T CA -0.578 61.276 62.100 -0.411 0.000 0.970 105 T CB 0.916 69.660 68.868 -0.206 0.000 0.950 105 T HN 0.583 nan 8.240 nan 0.000 0.441 106 D N 3.348 123.489 120.400 -0.430 0.000 2.474 106 D HA 0.298 4.976 4.640 0.064 0.000 0.234 106 D C -2.174 174.072 176.300 -0.091 0.000 1.323 106 D CA -1.717 52.132 54.000 -0.250 0.000 0.915 106 D CB 1.537 42.218 40.800 -0.198 0.000 1.487 106 D HN 0.080 nan 8.370 nan 0.000 0.524 107 P HA -0.090 nan 4.420 nan 0.000 0.214 107 P C 1.176 178.278 177.300 -0.330 0.000 1.163 107 P CA 1.113 63.843 63.100 -0.615 0.000 0.883 107 P CB 0.284 31.586 31.700 -0.663 0.000 0.788 108 R N -0.972 119.314 120.500 -0.357 0.000 2.189 108 R HA 0.106 4.484 4.340 0.064 0.000 0.218 108 R C 0.587 176.731 176.300 -0.261 0.000 1.074 108 R CA 0.265 56.065 56.100 -0.499 0.000 0.991 108 R CB -0.390 29.266 30.300 -1.075 0.000 0.883 108 R HN 0.109 nan 8.270 nan 0.000 0.457 109 R N -0.563 119.909 120.500 -0.046 0.000 3.423 109 R HA -0.144 4.234 4.340 0.064 0.000 0.271 109 R C -0.430 176.116 176.300 0.409 0.000 1.093 109 R CA 0.356 56.577 56.100 0.202 0.000 0.730 109 R CB -1.697 28.692 30.300 0.148 0.000 1.190 109 R HN 0.186 nan 8.270 nan 0.000 0.437 110 F N -0.566 119.451 119.950 0.111 0.000 2.765 110 F HA 0.205 4.769 4.527 0.062 0.000 0.302 110 F C 2.098 178.005 175.800 0.177 0.000 1.111 110 F CA 0.280 58.331 58.000 0.084 0.000 1.359 110 F CB -0.186 38.847 39.000 0.055 0.000 1.097 110 F HN 0.204 nan 8.300 nan 0.000 0.577 111 G N -0.025 109.058 108.800 0.473 0.000 2.516 111 G HA2 0.544 4.542 3.960 0.064 0.000 0.276 111 G HA3 0.544 4.542 3.960 0.064 0.000 0.276 111 G C -1.015 174.173 174.900 0.480 0.000 1.390 111 G CA 0.230 45.650 45.100 0.533 0.000 1.050 111 G HN 0.358 nan 8.290 nan 0.000 0.519 112 A N -2.179 120.898 122.820 0.429 0.000 2.589 112 A HA 0.578 4.936 4.320 0.064 0.000 0.296 112 A C -2.278 175.409 177.584 0.171 0.000 1.062 112 A CA -0.597 51.680 52.037 0.400 0.000 0.686 112 A CB 1.006 20.344 19.000 0.564 0.000 1.282 112 A HN 0.611 nan 8.150 nan 0.000 0.404 113 W N 1.888 123.233 121.300 0.075 0.000 2.463 113 W HA 0.675 5.377 4.660 0.070 0.000 0.316 113 W C -0.771 175.799 176.519 0.085 0.000 1.004 113 W CA -0.059 57.290 57.345 0.006 0.000 1.309 113 W CB 1.690 31.079 29.460 -0.119 0.000 1.288 113 W HN 0.597 nan 8.180 nan 0.000 0.423 114 L N 2.937 124.286 121.223 0.210 0.000 2.350 114 L HA 0.586 4.964 4.340 0.064 0.000 0.260 114 L C -0.747 176.266 176.870 0.238 0.000 1.015 114 L CA -1.018 53.932 54.840 0.184 0.000 0.821 114 L CB 2.471 44.548 42.059 0.030 0.000 1.370 114 L HN 0.358 nan 8.230 nan 0.000 0.416 115 W N 1.491 122.824 121.300 0.055 0.000 2.632 115 W HA 0.632 5.335 4.660 0.072 0.000 0.328 115 W C -1.418 175.123 176.519 0.036 0.000 1.044 115 W CA -0.357 57.028 57.345 0.066 0.000 1.225 115 W CB 2.132 31.642 29.460 0.084 0.000 1.396 115 W HN 0.448 nan 8.180 nan 0.000 0.499 116 T N 3.322 117.477 114.554 -0.666 0.000 2.912 116 T HA 0.362 4.750 4.350 0.064 0.000 0.299 116 T C 0.876 175.170 174.700 -0.676 0.000 1.052 116 T CA 0.361 62.162 62.100 -0.499 0.000 0.996 116 T CB 1.594 70.280 68.868 -0.303 0.000 1.070 116 T HN 0.585 nan 8.240 nan 0.000 0.465 117 K N 2.489 122.716 120.400 -0.288 0.000 2.001 117 K HA 0.125 4.483 4.320 0.064 0.000 0.208 117 K C 0.728 177.314 176.600 -0.023 0.000 1.048 117 K CA 1.326 57.555 56.287 -0.098 0.000 0.932 117 K CB -0.332 32.196 32.500 0.047 0.000 0.715 117 K HN 0.705 nan 8.250 nan 0.000 0.437 118 E N -0.364 119.796 120.200 -0.066 0.000 2.199 118 E HA 0.378 4.766 4.350 0.064 0.000 0.269 118 E C 0.968 177.410 176.600 -0.262 0.000 0.899 118 E CA -0.509 55.840 56.400 -0.085 0.000 0.772 118 E CB 1.912 31.572 29.700 -0.067 0.000 1.155 118 E HN 0.202 nan 8.360 nan 0.000 0.408 119 L N 0.990 121.925 121.223 -0.480 0.000 2.093 119 L HA -0.117 4.261 4.340 0.064 0.000 0.208 119 L C 1.453 178.088 176.870 -0.392 0.000 1.085 119 L CA 1.335 55.805 54.840 -0.617 0.000 0.755 119 L CB -0.415 41.067 42.059 -0.961 0.000 0.904 119 L HN 0.629 nan 8.230 nan 0.000 0.435 120 E N 0.011 120.036 120.200 -0.293 0.000 2.425 120 E HA 0.381 4.769 4.350 0.064 0.000 0.258 120 E C 0.920 177.426 176.600 -0.157 0.000 1.151 120 E CA 0.414 56.694 56.400 -0.199 0.000 0.958 120 E CB 0.056 29.674 29.700 -0.138 0.000 0.968 120 E HN 0.428 nan 8.360 nan 0.000 0.451 121 G N -0.247 108.484 108.800 -0.115 0.000 2.979 121 G HA2 -0.197 3.801 3.960 0.064 0.000 0.238 121 G HA3 -0.197 3.801 3.960 0.064 0.000 0.238 121 G C 0.838 175.732 174.900 -0.011 0.000 1.805 121 G CA 0.849 45.915 45.100 -0.057 0.000 1.389 121 G HN 1.056 nan 8.290 nan 0.000 0.517 122 H N 0.648 119.607 119.070 -0.185 0.000 5.260 122 H HA 0.342 4.937 4.556 0.064 0.000 0.088 122 H C 1.135 176.291 175.328 -0.287 0.000 1.309 122 H CA 0.719 56.633 56.048 -0.222 0.000 0.380 122 H CB 0.579 30.245 29.762 -0.159 0.000 1.656 122 H HN 0.670 nan 8.280 nan 0.000 0.116 123 N N -0.966 117.615 118.700 -0.199 0.000 6.832 123 N HA -0.229 4.549 4.740 0.064 0.000 0.417 123 N C 0.645 175.891 175.510 -0.440 0.000 0.938 123 N CA 1.112 53.964 53.050 -0.330 0.000 1.317 123 N CB -0.343 37.911 38.487 -0.387 0.000 0.820 123 N HN 0.274 nan 8.380 nan 0.000 0.305 124 V N -1.822 117.799 119.914 -0.488 0.000 3.510 124 V HA 0.168 4.326 4.120 0.064 0.000 0.270 124 V C 1.285 177.060 176.094 -0.531 0.000 1.201 124 V CA 1.325 63.332 62.300 -0.488 0.000 1.166 124 V CB -0.751 30.711 31.823 -0.601 0.000 0.825 124 V HN 0.494 nan 8.190 nan 0.000 0.484 125 L N -0.331 120.569 121.223 -0.539 0.000 2.515 125 L HA 0.098 4.477 4.340 0.064 0.000 0.223 125 L C 2.515 179.151 176.870 -0.390 0.000 1.079 125 L CA 0.809 55.379 54.840 -0.450 0.000 0.857 125 L CB -0.721 41.067 42.059 -0.452 0.000 1.050 125 L HN 0.265 nan 8.230 nan 0.000 0.476 126 T N -0.371 113.865 114.554 -0.530 0.000 2.486 126 T HA -0.268 4.120 4.350 0.064 0.000 0.257 126 T C 0.882 175.263 174.700 -0.532 0.000 1.175 126 T CA 1.910 63.610 62.100 -0.666 0.000 1.207 126 T CB -0.558 67.556 68.868 -1.256 0.000 0.864 126 T HN 0.462 nan 8.240 nan 0.000 0.405 127 H N 0.669 119.627 119.070 -0.186 0.000 2.577 127 H HA 0.499 5.095 4.556 0.066 0.000 0.306 127 H C -0.163 175.130 175.328 -0.059 0.000 1.109 127 H CA -0.448 55.543 56.048 -0.094 0.000 1.063 127 H CB -0.801 28.925 29.762 -0.060 0.000 1.535 127 H HN 0.213 nan 8.280 nan 0.000 0.532 128 L N 1.367 122.571 121.223 -0.032 0.000 2.416 128 L HA 0.165 4.543 4.340 0.064 0.000 0.272 128 L C 1.324 178.183 176.870 -0.018 0.000 1.161 128 L CA -0.332 54.496 54.840 -0.019 0.000 0.845 128 L CB 0.755 42.784 42.059 -0.050 0.000 1.119 128 L HN 0.556 nan 8.230 nan 0.000 0.464 129 G N 3.635 112.424 108.800 -0.018 0.000 2.683 129 G HA2 0.235 4.233 3.960 0.064 0.000 0.260 129 G HA3 0.235 4.233 3.960 0.064 0.000 0.260 129 G C -2.392 172.455 174.900 -0.089 0.000 1.238 129 G CA -0.783 44.299 45.100 -0.030 0.000 0.934 129 G HN 0.436 nan 8.290 nan 0.000 0.534 130 P HA 0.111 nan 4.420 nan 0.000 0.269 130 P C -0.320 176.860 177.300 -0.200 0.000 1.215 130 P CA -0.231 62.768 63.100 -0.169 0.000 0.780 130 P CB 0.791 32.343 31.700 -0.246 0.000 0.898 131 E N 3.211 123.317 120.200 -0.156 0.000 2.376 131 E HA 0.017 4.405 4.350 0.064 0.000 0.266 131 E C -1.295 175.201 176.600 -0.175 0.000 1.009 131 E CA -1.424 54.882 56.400 -0.157 0.000 0.902 131 E CB 0.174 29.810 29.700 -0.108 0.000 0.972 131 E HN 0.372 nan 8.360 nan 0.000 0.439 132 P HA -0.095 nan 4.420 nan 0.000 0.221 132 P C 1.154 178.465 177.300 0.018 0.000 1.150 132 P CA 0.902 63.840 63.100 -0.268 0.000 0.800 132 P CB 0.335 31.822 31.700 -0.355 0.000 0.787 133 L N -0.278 120.921 121.223 -0.040 0.000 2.599 133 L HA 0.062 4.440 4.340 0.064 0.000 0.230 133 L C 1.552 178.421 176.870 -0.001 0.000 1.141 133 L CA 0.043 54.875 54.840 -0.014 0.000 0.877 133 L CB -0.467 41.560 42.059 -0.053 0.000 1.009 133 L HN 0.040 nan 8.230 nan 0.000 0.447 134 S N -1.742 113.957 115.700 -0.001 0.000 2.652 134 S HA 0.108 4.616 4.470 0.064 0.000 0.270 134 S C 0.714 175.320 174.600 0.010 0.000 1.243 134 S CA -0.731 57.463 58.200 -0.010 0.000 0.999 134 S CB 1.328 64.505 63.200 -0.037 0.000 0.973 134 S HN 0.069 nan 8.310 nan 0.000 0.544 135 D N 0.713 121.105 120.400 -0.013 0.000 2.312 135 D HA -0.023 4.655 4.640 0.064 0.000 0.211 135 D C 0.873 177.150 176.300 -0.038 0.000 0.964 135 D CA 0.741 54.729 54.000 -0.020 0.000 0.877 135 D CB -0.332 40.455 40.800 -0.023 0.000 0.924 135 D HN 0.594 nan 8.370 nan 0.000 0.515 136 D N -0.288 120.080 120.400 -0.053 0.000 2.218 136 D HA -0.124 4.554 4.640 0.064 0.000 0.204 136 D C 0.271 176.468 176.300 -0.171 0.000 0.976 136 D CA 0.421 54.353 54.000 -0.115 0.000 0.853 136 D CB -0.133 40.589 40.800 -0.131 0.000 0.939 136 D HN 0.138 nan 8.370 nan 0.000 0.481 137 F N 1.667 121.473 119.950 -0.240 0.000 2.375 137 F HA 0.278 4.844 4.527 0.064 0.000 0.362 137 F C 0.071 175.835 175.800 -0.061 0.000 1.129 137 F CA -0.882 56.989 58.000 -0.215 0.000 1.154 137 F CB -0.220 38.693 39.000 -0.145 0.000 1.205 137 F HN -0.112 nan 8.300 nan 0.000 0.513 138 N N 1.786 120.246 118.700 -0.400 0.000 2.972 138 N HA 0.491 5.269 4.740 0.064 0.000 0.262 138 N C 0.583 175.927 175.510 -0.276 0.000 1.478 138 N CA -0.563 52.291 53.050 -0.327 0.000 0.841 138 N CB 0.548 38.961 38.487 -0.125 0.000 1.512 138 N HN 0.290 nan 8.380 nan 0.000 0.548 139 G N -0.562 108.133 108.800 -0.175 0.000 2.402 139 G HA2 -0.265 3.734 3.960 0.064 0.000 0.216 139 G HA3 -0.265 3.734 3.960 0.064 0.000 0.216 139 G C 1.121 176.015 174.900 -0.010 0.000 1.162 139 G CA 1.019 46.057 45.100 -0.102 0.000 0.777 139 G HN 0.696 nan 8.290 nan 0.000 0.539 140 E N -0.285 119.920 120.200 0.008 0.000 2.077 140 E HA -0.178 4.210 4.350 0.064 0.000 0.193 140 E C 2.005 178.671 176.600 0.111 0.000 0.989 140 E CA 1.059 57.496 56.400 0.061 0.000 0.800 140 E CB -0.477 29.249 29.700 0.044 0.000 0.746 140 E HN 0.536 nan 8.360 nan 0.000 0.452 141 Y N 0.195 120.483 120.300 -0.021 0.000 2.145 141 Y HA -0.208 4.382 4.550 0.067 0.000 0.286 141 Y C 1.993 177.917 175.900 0.040 0.000 1.145 141 Y CA 1.793 59.898 58.100 0.008 0.000 1.148 141 Y CB -0.569 37.885 38.460 -0.010 0.000 0.981 141 Y HN 0.219 nan 8.280 nan 0.000 0.507 142 L N 0.265 121.466 121.223 -0.037 0.000 2.012 142 L HA -0.237 4.141 4.340 0.064 0.000 0.210 142 L C 2.646 179.514 176.870 -0.003 0.000 1.073 142 L CA 2.453 57.255 54.840 -0.064 0.000 0.748 142 L CB -1.451 40.583 42.059 -0.041 0.000 0.891 142 L HN 0.512 nan 8.230 nan 0.000 0.431 143 H N -0.849 118.195 119.070 -0.043 0.000 2.319 143 H HA -0.206 4.388 4.556 0.063 0.000 0.299 143 H C 2.173 177.486 175.328 -0.025 0.000 1.092 143 H CA 2.195 58.233 56.048 -0.016 0.000 1.302 143 H CB 0.234 29.987 29.762 -0.015 0.000 1.373 143 H HN 0.503 nan 8.280 nan 0.000 0.497 144 Q N 0.129 119.905 119.800 -0.041 0.000 2.077 144 Q HA -0.142 4.236 4.340 0.064 0.000 0.206 144 Q C 2.285 178.204 176.000 -0.135 0.000 0.989 144 Q CA 1.717 57.467 55.803 -0.089 0.000 0.853 144 Q CB 0.189 28.901 28.738 -0.043 0.000 0.907 144 Q HN 0.185 nan 8.270 nan 0.000 0.418 145 K N -0.525 119.770 120.400 -0.174 0.000 2.365 145 K HA -0.021 4.337 4.320 0.064 0.000 0.199 145 K C 1.780 178.447 176.600 0.110 0.000 1.045 145 K CA 0.569 56.825 56.287 -0.051 0.000 0.962 145 K CB -0.238 32.170 32.500 -0.153 0.000 0.759 145 K HN 0.292 nan 8.250 nan 0.000 0.469 146 C N 0.227 119.555 119.300 0.046 0.000 2.533 146 C HA 0.198 4.696 4.460 0.064 0.000 0.272 146 C C 2.591 177.487 174.990 -0.157 0.000 1.371 146 C CA 0.157 59.180 59.018 0.008 0.000 1.758 146 C CB -0.659 27.118 27.740 0.063 0.000 1.972 146 C HN 0.450 nan 8.230 nan 0.000 0.522 147 A N 0.908 123.610 122.820 -0.196 0.000 1.958 147 A HA -0.242 4.117 4.320 0.064 0.000 0.221 147 A C 2.044 179.535 177.584 -0.156 0.000 1.178 147 A CA 1.710 53.626 52.037 -0.202 0.000 0.642 147 A CB -0.338 18.546 19.000 -0.192 0.000 0.816 147 A HN 0.692 nan 8.150 nan 0.000 0.453 148 K N -0.684 119.621 120.400 -0.158 0.000 2.358 148 K HA 0.095 4.453 4.320 0.064 0.000 0.197 148 K C -0.241 176.236 176.600 -0.204 0.000 1.025 148 K CA -0.204 55.993 56.287 -0.150 0.000 1.104 148 K CB 0.331 32.759 32.500 -0.120 0.000 0.855 148 K HN 0.216 nan 8.250 nan 0.000 0.531 149 K N 1.148 121.377 120.400 -0.285 0.000 2.258 149 K HA 0.083 4.441 4.320 0.064 0.000 0.264 149 K C 0.791 177.245 176.600 -0.243 0.000 1.007 149 K CA 0.202 56.262 56.287 -0.379 0.000 0.941 149 K CB 0.702 32.821 32.500 -0.635 0.000 0.966 149 K HN -0.155 nan 8.250 nan 0.000 0.480 150 K N 0.767 121.038 120.400 -0.215 0.000 2.447 150 K HA 0.101 4.459 4.320 0.064 0.000 0.205 150 K C 0.377 176.913 176.600 -0.108 0.000 1.059 150 K CA 0.106 56.312 56.287 -0.135 0.000 1.065 150 K CB 0.847 33.284 32.500 -0.106 0.000 0.885 150 K HN 0.814 nan 8.250 nan 0.000 0.545 151 T N -2.240 112.233 114.554 -0.135 0.000 2.762 151 T HA 0.709 5.097 4.350 0.064 0.000 0.272 151 T C 0.118 174.792 174.700 -0.043 0.000 0.982 151 T CA -0.921 61.138 62.100 -0.069 0.000 1.013 151 T CB 1.487 70.319 68.868 -0.061 0.000 1.309 151 T HN 0.022 nan 8.240 nan 0.000 0.572 152 A N 0.044 122.874 122.820 0.017 0.000 2.386 152 A HA 0.545 4.903 4.320 0.064 0.000 0.248 152 A C 1.228 178.824 177.584 0.021 0.000 1.082 152 A CA -0.550 51.497 52.037 0.017 0.000 0.789 152 A CB -0.374 18.643 19.000 0.029 0.000 1.025 152 A HN 0.899 nan 8.150 nan 0.000 0.490 153 I N 0.497 121.087 120.570 0.033 0.000 2.439 153 I HA -0.104 4.104 4.170 0.064 0.000 0.251 153 I C 2.074 178.247 176.117 0.093 0.000 1.139 153 I CA 1.585 62.960 61.300 0.126 0.000 1.438 153 I CB -0.265 37.802 38.000 0.112 0.000 1.085 153 I HN 0.761 nan 8.210 nan 0.000 0.427 154 K N 1.247 121.604 120.400 -0.073 0.000 2.002 154 K HA -0.097 4.262 4.320 0.064 0.000 0.209 154 K C -0.602 175.985 176.600 -0.022 0.000 1.048 154 K CA 2.039 58.268 56.287 -0.097 0.000 0.930 154 K CB -1.551 30.775 32.500 -0.291 0.000 0.714 154 K HN 0.265 nan 8.250 nan 0.000 0.438 155 P HA -0.172 nan 4.420 nan 0.000 0.221 155 P C 1.514 178.939 177.300 0.209 0.000 1.150 155 P CA 0.974 64.133 63.100 0.098 0.000 0.800 155 P CB -0.513 31.260 31.700 0.122 0.000 0.787 156 W N 0.912 122.205 121.300 -0.011 0.000 2.363 156 W HA -0.109 4.591 4.660 0.067 0.000 0.296 156 W C 1.642 178.179 176.519 0.030 0.000 1.212 156 W CA 0.413 57.765 57.345 0.011 0.000 1.260 156 W CB -0.310 29.153 29.460 0.005 0.000 1.131 156 W HN -0.179 nan 8.180 nan 0.000 0.530 157 L N 0.377 121.609 121.223 0.015 0.000 2.201 157 L HA -0.200 4.178 4.340 0.064 0.000 0.212 157 L C 2.189 179.005 176.870 -0.090 0.000 1.105 157 L CA 0.971 55.748 54.840 -0.104 0.000 0.775 157 L CB -0.517 41.540 42.059 -0.002 0.000 0.913 157 L HN 0.005 nan 8.230 nan 0.000 0.440 158 M N -1.127 118.471 119.600 -0.002 0.000 2.563 158 M HA 0.036 4.554 4.480 0.064 0.000 0.231 158 M C 0.008 176.319 176.300 0.017 0.000 1.136 158 M CA 0.244 55.553 55.300 0.015 0.000 1.026 158 M CB -0.019 32.616 32.600 0.060 0.000 1.597 158 M HN -0.009 nan 8.290 nan 0.000 0.495 159 D N 0.704 121.096 120.400 -0.013 0.000 2.359 159 D HA 0.111 4.789 4.640 0.064 0.000 0.230 159 D C 0.392 176.649 176.300 -0.072 0.000 1.118 159 D CA -0.026 53.990 54.000 0.027 0.000 0.844 159 D CB 0.665 41.585 40.800 0.199 0.000 1.059 159 D HN 0.062 nan 8.370 nan 0.000 0.493 160 N N 3.071 121.762 118.700 -0.015 0.000 2.430 160 N HA -0.169 4.609 4.740 0.064 0.000 0.186 160 N C 1.481 176.976 175.510 -0.024 0.000 1.032 160 N CA 0.426 53.458 53.050 -0.029 0.000 0.893 160 N CB 0.112 38.615 38.487 0.027 0.000 0.957 160 N HN 0.574 nan 8.380 nan 0.000 0.442 161 K N 0.748 121.156 120.400 0.014 0.000 2.217 161 K HA -0.080 4.279 4.320 0.064 0.000 0.202 161 K C 1.842 178.437 176.600 -0.010 0.000 1.051 161 K CA 0.525 56.844 56.287 0.055 0.000 0.952 161 K CB 0.027 32.615 32.500 0.147 0.000 0.736 161 K HN 0.083 nan 8.250 nan 0.000 0.453 162 L N 0.348 121.423 121.223 -0.248 0.000 2.127 162 L HA 0.156 4.534 4.340 0.064 0.000 0.203 162 L C 0.332 177.121 176.870 -0.134 0.000 1.080 162 L CA 0.871 55.477 54.840 -0.391 0.000 0.768 162 L CB 0.592 41.861 42.059 -1.317 0.000 0.924 162 L HN -0.021 nan 8.230 nan 0.000 0.444 163 V N -0.253 119.498 119.914 -0.271 0.000 3.108 163 V HA 0.418 4.577 4.120 0.064 0.000 0.287 163 V C -1.062 174.848 176.094 -0.306 0.000 1.436 163 V CA -0.440 61.631 62.300 -0.382 0.000 1.001 163 V CB 1.939 33.256 31.823 -0.843 0.000 1.141 163 V HN 0.120 nan 8.190 nan 0.000 0.443 164 V N 3.211 122.966 119.914 -0.265 0.000 3.109 164 V HA 1.014 5.172 4.120 0.064 0.000 0.317 164 V C 1.313 177.299 176.094 -0.181 0.000 1.074 164 V CA 0.540 62.740 62.300 -0.166 0.000 1.033 164 V CB 0.903 32.667 31.823 -0.097 0.000 1.111 164 V HN 2.590 nan 8.190 nan 0.000 0.458 165 G N 0.973 109.704 108.800 -0.114 0.000 2.225 165 G HA2 -0.193 3.805 3.960 0.064 0.000 0.254 165 G HA3 -0.193 3.805 3.960 0.064 0.000 0.254 165 G C 0.123 174.974 174.900 -0.081 0.000 0.988 165 G CA 0.060 45.095 45.100 -0.108 0.000 0.625 165 G HN 1.479 nan 8.290 nan 0.000 0.527 166 V N 2.298 122.162 119.914 -0.083 0.000 2.304 166 V HA 0.644 4.802 4.120 0.064 0.000 0.262 166 V C 1.283 177.397 176.094 0.032 0.000 1.061 166 V CA 0.141 62.434 62.300 -0.012 0.000 0.872 166 V CB 0.419 32.210 31.823 -0.054 0.000 1.077 166 V HN 0.664 nan 8.190 nan 0.000 0.480 167 G N 2.761 111.609 108.800 0.081 0.000 2.574 167 G HA2 0.138 4.136 3.960 0.064 0.000 0.248 167 G HA3 0.138 4.136 3.960 0.064 0.000 0.248 167 G C 0.847 175.764 174.900 0.027 0.000 1.422 167 G CA -0.336 44.793 45.100 0.048 0.000 1.051 167 G HN 0.508 nan 8.290 nan 0.000 0.560 168 N N -0.938 117.766 118.700 0.007 0.000 2.205 168 N HA -0.076 4.703 4.740 0.064 0.000 0.186 168 N C 2.194 177.662 175.510 -0.071 0.000 1.015 168 N CA 0.979 54.051 53.050 0.036 0.000 0.862 168 N CB -0.155 38.398 38.487 0.110 0.000 0.986 168 N HN 0.465 nan 8.380 nan 0.000 0.429 169 I N -1.035 119.304 120.570 -0.385 0.000 2.193 169 I HA -0.242 3.966 4.170 0.064 0.000 0.240 169 I C 1.205 177.062 176.117 -0.434 0.000 1.084 169 I CA 0.966 61.831 61.300 -0.725 0.000 1.365 169 I CB -0.308 36.980 38.000 -1.186 0.000 1.064 169 I HN 0.131 nan 8.210 nan 0.000 0.410 170 Y N 0.713 120.979 120.300 -0.057 0.000 2.516 170 Y HA 0.046 4.636 4.550 0.066 0.000 0.291 170 Y C 2.490 178.414 175.900 0.041 0.000 1.131 170 Y CA 0.583 58.683 58.100 -0.000 0.000 1.281 170 Y CB -0.800 37.630 38.460 -0.050 0.000 1.013 170 Y HN 0.091 nan 8.280 nan 0.000 0.554 171 A N -0.614 122.286 122.820 0.132 0.000 1.858 171 A HA -0.176 4.182 4.320 0.064 0.000 0.216 171 A C 2.471 180.145 177.584 0.149 0.000 1.190 171 A CA 2.061 54.170 52.037 0.121 0.000 0.617 171 A CB -1.032 18.021 19.000 0.089 0.000 0.827 171 A HN 0.333 nan 8.150 nan 0.000 0.443 172 S N -0.575 115.228 115.700 0.171 0.000 2.368 172 S HA -0.116 4.392 4.470 0.064 0.000 0.224 172 S C 2.001 176.750 174.600 0.248 0.000 1.029 172 S CA 1.257 59.599 58.200 0.236 0.000 0.988 172 S CB -0.282 63.129 63.200 0.352 0.000 0.838 172 S HN 0.547 nan 8.310 nan 0.000 0.462 173 E N 1.220 121.548 120.200 0.213 0.000 2.110 173 E HA -0.042 4.347 4.350 0.064 0.000 0.193 173 E C 2.309 179.092 176.600 0.306 0.000 0.988 173 E CA 0.814 57.368 56.400 0.257 0.000 0.804 173 E CB -0.445 29.406 29.700 0.252 0.000 0.745 173 E HN 0.371 nan 8.360 nan 0.000 0.458 174 S N 0.905 116.758 115.700 0.255 0.000 2.368 174 S HA -0.043 4.465 4.470 0.064 0.000 0.224 174 S C 2.167 176.881 174.600 0.191 0.000 1.029 174 S CA 0.603 58.932 58.200 0.214 0.000 0.988 174 S CB -0.158 63.148 63.200 0.178 0.000 0.838 174 S HN 0.162 nan 8.310 nan 0.000 0.462 175 L N 0.152 121.490 121.223 0.191 0.000 2.093 175 L HA -0.071 4.308 4.340 0.064 0.000 0.208 175 L C 2.201 179.179 176.870 0.180 0.000 1.085 175 L CA 1.121 56.055 54.840 0.156 0.000 0.755 175 L CB -0.478 41.659 42.059 0.131 0.000 0.904 175 L HN 0.265 nan 8.230 nan 0.000 0.435 176 F N 1.073 121.093 119.950 0.116 0.000 2.069 176 F HA -0.269 4.295 4.527 0.063 0.000 0.298 176 F C 2.465 178.324 175.800 0.099 0.000 1.113 176 F CA 1.461 59.530 58.000 0.114 0.000 1.214 176 F CB -0.407 38.666 39.000 0.123 0.000 0.978 176 F HN -0.005 nan 8.300 nan 0.000 0.474 177 A N 0.165 123.055 122.820 0.115 0.000 2.024 177 A HA -0.062 4.297 4.320 0.064 0.000 0.220 177 A C 2.210 179.752 177.584 -0.071 0.000 1.164 177 A CA 1.729 53.764 52.037 -0.003 0.000 0.643 177 A CB -1.482 17.609 19.000 0.153 0.000 0.806 177 A HN 0.560 nan 8.150 nan 0.000 0.451 178 A N -2.111 120.697 122.820 -0.020 0.000 2.238 178 A HA 0.427 4.785 4.320 0.064 0.000 0.210 178 A C 1.785 179.339 177.584 -0.049 0.000 1.179 178 A CA 1.139 53.167 52.037 -0.014 0.000 0.827 178 A CB -0.746 18.274 19.000 0.034 0.000 0.856 178 A HN 1.880 nan 8.150 nan 0.000 0.488 179 G N -0.763 107.970 108.800 -0.111 0.000 2.147 179 G HA2 -0.226 3.772 3.960 0.064 0.000 0.244 179 G HA3 -0.226 3.772 3.960 0.064 0.000 0.244 179 G C -0.027 174.873 174.900 0.000 0.000 1.005 179 G CA 0.468 45.512 45.100 -0.094 0.000 0.713 179 G HN 0.487 nan 8.290 nan 0.000 0.515 180 I N 0.899 121.488 120.570 0.032 0.000 2.378 180 I HA 0.291 4.499 4.170 0.064 0.000 0.291 180 I C 0.830 176.998 176.117 0.084 0.000 0.992 180 I CA -1.176 60.165 61.300 0.067 0.000 1.154 180 I CB 1.230 39.268 38.000 0.063 0.000 1.315 180 I HN 0.135 nan 8.210 nan 0.000 0.448 181 H N 8.850 127.916 119.070 -0.007 0.000 3.034 181 H HA 0.045 4.639 4.556 0.064 0.000 0.324 181 H C -1.631 173.625 175.328 -0.120 0.000 1.015 181 H CA -0.870 55.123 56.048 -0.092 0.000 1.429 181 H CB 1.461 31.160 29.762 -0.106 0.000 1.429 181 H HN 0.388 nan 8.280 nan 0.000 0.585 182 P HA -0.102 nan 4.420 nan 0.000 0.223 182 P C 0.469 177.752 177.300 -0.029 0.000 1.151 182 P CA 0.874 63.892 63.100 -0.137 0.000 0.787 182 P CB 0.497 32.084 31.700 -0.188 0.000 0.788 183 D N -0.934 119.629 120.400 0.272 0.000 2.349 183 D HA 0.016 4.694 4.640 0.064 0.000 0.215 183 D C 0.868 177.234 176.300 0.110 0.000 1.016 183 D CA 0.271 54.431 54.000 0.267 0.000 0.870 183 D CB -0.149 40.813 40.800 0.270 0.000 0.917 183 D HN 0.070 nan 8.370 nan 0.000 0.524 184 R N 1.025 121.580 120.500 0.093 0.000 2.585 184 R HA 0.076 4.455 4.340 0.064 0.000 0.275 184 R C 0.454 176.768 176.300 0.023 0.000 1.018 184 R CA -0.092 56.024 56.100 0.027 0.000 1.072 184 R CB 0.437 30.764 30.300 0.045 0.000 0.953 184 R HN 0.154 nan 8.270 nan 0.000 0.419 185 L N 2.705 123.929 121.223 0.002 0.000 2.559 185 L HA -0.113 4.265 4.340 0.064 0.000 0.274 185 L C 1.855 178.726 176.870 0.001 0.000 1.205 185 L CA 0.107 54.942 54.840 -0.010 0.000 0.907 185 L CB 0.436 42.479 42.059 -0.027 0.000 1.153 185 L HN 0.752 nan 8.230 nan 0.000 0.490 186 A N 2.747 125.565 122.820 -0.004 0.000 1.927 186 A HA -0.240 4.118 4.320 0.064 0.000 0.220 186 A C 2.303 179.888 177.584 0.002 0.000 1.185 186 A CA 2.284 54.341 52.037 0.034 0.000 0.639 186 A CB -0.640 18.350 19.000 -0.018 0.000 0.820 186 A HN 0.897 nan 8.150 nan 0.000 0.451 187 S N -0.084 115.582 115.700 -0.056 0.000 2.481 187 S HA -0.082 4.426 4.470 0.064 0.000 0.231 187 S C 1.784 176.366 174.600 -0.029 0.000 0.996 187 S CA 1.314 59.470 58.200 -0.072 0.000 0.942 187 S CB -0.638 62.504 63.200 -0.096 0.000 0.768 187 S HN 0.978 nan 8.310 nan 0.000 0.520 188 S N 1.123 116.820 115.700 -0.005 0.000 2.562 188 S HA 0.283 4.791 4.470 0.064 0.000 0.221 188 S C 0.596 175.221 174.600 0.042 0.000 0.975 188 S CA -0.564 57.644 58.200 0.013 0.000 0.918 188 S CB -0.691 62.511 63.200 0.003 0.000 0.772 188 S HN 0.507 nan 8.310 nan 0.000 0.531 189 L N 3.096 124.356 121.223 0.062 0.000 2.417 189 L HA 0.361 4.739 4.340 0.064 0.000 0.268 189 L C 0.912 177.866 176.870 0.140 0.000 1.158 189 L CA -0.577 54.316 54.840 0.089 0.000 0.819 189 L CB 0.749 42.869 42.059 0.102 0.000 1.112 189 L HN 0.335 nan 8.230 nan 0.000 0.458 190 S N 1.517 117.277 115.700 0.101 0.000 2.669 190 S HA 0.187 4.696 4.470 0.064 0.000 0.270 190 S C 0.762 175.371 174.600 0.015 0.000 1.225 190 S CA -0.776 57.466 58.200 0.070 0.000 0.991 190 S CB 1.358 64.564 63.200 0.009 0.000 0.987 190 S HN 0.562 nan 8.310 nan 0.000 0.552 191 L N 1.422 122.507 121.223 -0.229 0.000 2.042 191 L HA 0.008 4.386 4.340 0.064 0.000 0.210 191 L C 2.582 179.382 176.870 -0.117 0.000 1.076 191 L CA 2.473 57.121 54.840 -0.319 0.000 0.749 191 L CB -1.595 40.205 42.059 -0.432 0.000 0.893 191 L HN 0.938 nan 8.230 nan 0.000 0.432 192 A N -0.800 121.970 122.820 -0.082 0.000 1.877 192 A HA -0.226 4.133 4.320 0.064 0.000 0.216 192 A C 2.155 179.726 177.584 -0.021 0.000 1.186 192 A CA 1.814 53.823 52.037 -0.046 0.000 0.620 192 A CB -0.647 18.332 19.000 -0.035 0.000 0.822 192 A HN 0.621 nan 8.150 nan 0.000 0.443 193 E N -0.863 119.336 120.200 -0.002 0.000 2.110 193 E HA -0.184 4.204 4.350 0.064 0.000 0.193 193 E C 2.081 178.696 176.600 0.026 0.000 0.988 193 E CA 1.230 57.641 56.400 0.019 0.000 0.804 193 E CB -0.378 29.345 29.700 0.037 0.000 0.745 193 E HN 0.678 nan 8.360 nan 0.000 0.458 194 C N 1.190 120.511 119.300 0.034 0.000 2.446 194 C HA -0.069 4.429 4.460 0.064 0.000 0.277 194 C C 2.503 177.481 174.990 -0.019 0.000 1.275 194 C CA 0.359 59.398 59.018 0.036 0.000 1.727 194 C CB -0.597 27.195 27.740 0.086 0.000 2.010 194 C HN 0.423 nan 8.230 nan 0.000 0.486 195 E N 0.372 120.552 120.200 -0.033 0.000 2.106 195 E HA -0.176 4.212 4.350 0.064 0.000 0.192 195 E C 2.013 178.592 176.600 -0.036 0.000 0.984 195 E CA 0.902 57.271 56.400 -0.051 0.000 0.806 195 E CB -0.401 29.269 29.700 -0.049 0.000 0.750 195 E HN 0.551 nan 8.360 nan 0.000 0.458 196 L N 0.956 122.169 121.223 -0.017 0.000 2.056 196 L HA -0.144 4.235 4.340 0.064 0.000 0.207 196 L C 2.274 179.150 176.870 0.010 0.000 1.078 196 L CA 1.197 56.035 54.840 -0.004 0.000 0.749 196 L CB -0.536 41.523 42.059 -0.000 0.000 0.901 196 L HN 0.089 nan 8.230 nan 0.000 0.433 197 L N -0.060 121.174 121.223 0.019 0.000 2.027 197 L HA -0.031 4.348 4.340 0.064 0.000 0.206 197 L C 2.539 179.441 176.870 0.054 0.000 1.074 197 L CA 2.067 56.937 54.840 0.050 0.000 0.745 197 L CB -1.230 40.871 42.059 0.070 0.000 0.898 197 L HN 0.278 nan 8.230 nan 0.000 0.433 198 A N -0.437 122.368 122.820 -0.025 0.000 1.908 198 A HA -0.263 4.095 4.320 0.064 0.000 0.218 198 A C 2.461 180.054 177.584 0.015 0.000 1.181 198 A CA 2.041 54.021 52.037 -0.095 0.000 0.627 198 A CB -0.581 18.180 19.000 -0.398 0.000 0.818 198 A HN 0.490 nan 8.150 nan 0.000 0.445 199 R N -0.593 119.904 120.500 -0.006 0.000 2.081 199 R HA -0.111 4.267 4.340 0.064 0.000 0.235 199 R C 2.188 178.514 176.300 0.042 0.000 1.131 199 R CA 1.696 57.804 56.100 0.014 0.000 0.960 199 R CB -0.552 29.748 30.300 -0.000 0.000 0.856 199 R HN 0.597 nan 8.270 nan 0.000 0.436 200 V N -1.537 118.409 119.914 0.053 0.000 2.548 200 V HA -0.122 4.036 4.120 0.064 0.000 0.249 200 V C 1.987 178.134 176.094 0.089 0.000 1.055 200 V CA 1.369 63.711 62.300 0.070 0.000 1.065 200 V CB -0.588 31.279 31.823 0.073 0.000 0.681 200 V HN 0.183 nan 8.190 nan 0.000 0.462 201 I N 0.665 121.303 120.570 0.112 0.000 2.118 201 I HA -0.274 3.934 4.170 0.064 0.000 0.241 201 I C 2.863 179.017 176.117 0.062 0.000 1.070 201 I CA 2.404 63.774 61.300 0.117 0.000 1.327 201 I CB -0.390 37.730 38.000 0.200 0.000 1.034 201 I HN 0.279 nan 8.210 nan 0.000 0.405 202 K N 0.664 121.111 120.400 0.079 0.000 2.044 202 K HA -0.217 4.142 4.320 0.064 0.000 0.210 202 K C 2.233 178.830 176.600 -0.005 0.000 1.049 202 K CA 1.732 58.037 56.287 0.030 0.000 0.927 202 K CB -0.432 32.095 32.500 0.046 0.000 0.713 202 K HN 0.363 nan 8.250 nan 0.000 0.443 203 A N 1.160 123.993 122.820 0.021 0.000 1.877 203 A HA -0.139 4.219 4.320 0.064 0.000 0.216 203 A C 2.459 180.054 177.584 0.018 0.000 1.186 203 A CA 1.573 53.624 52.037 0.023 0.000 0.620 203 A CB -0.815 18.213 19.000 0.047 0.000 0.822 203 A HN 0.085 nan 8.150 nan 0.000 0.443 204 V N 0.201 120.140 119.914 0.041 0.000 2.287 204 V HA -0.289 3.869 4.120 0.064 0.000 0.248 204 V C 2.610 178.595 176.094 -0.181 0.000 1.053 204 V CA 2.166 64.492 62.300 0.044 0.000 1.027 204 V CB -0.761 31.149 31.823 0.144 0.000 0.646 204 V HN 0.582 nan 8.190 nan 0.000 0.447 205 L N -1.010 120.072 121.223 -0.234 0.000 2.046 205 L HA -0.179 4.199 4.340 0.064 0.000 0.208 205 L C 2.394 179.067 176.870 -0.328 0.000 1.077 205 L CA 1.405 55.996 54.840 -0.416 0.000 0.747 205 L CB -0.556 41.307 42.059 -0.327 0.000 0.896 205 L HN 0.293 nan 8.230 nan 0.000 0.432 206 L N -0.606 120.506 121.223 -0.185 0.000 2.046 206 L HA -0.201 4.178 4.340 0.064 0.000 0.208 206 L C 2.839 179.633 176.870 -0.126 0.000 1.077 206 L CA 0.838 55.598 54.840 -0.132 0.000 0.747 206 L CB -0.400 41.618 42.059 -0.068 0.000 0.896 206 L HN 0.200 nan 8.230 nan 0.000 0.432 207 R N 0.008 120.447 120.500 -0.101 0.000 2.080 207 R HA -0.177 4.201 4.340 0.064 0.000 0.236 207 R C 2.567 178.773 176.300 -0.156 0.000 1.137 207 R CA 2.091 58.181 56.100 -0.018 0.000 0.943 207 R CB -0.948 29.446 30.300 0.157 0.000 0.846 207 R HN 0.212 nan 8.270 nan 0.000 0.431 208 S N -0.618 114.710 115.700 -0.621 0.000 2.382 208 S HA -0.064 4.445 4.470 0.064 0.000 0.228 208 S C 1.952 176.342 174.600 -0.350 0.000 1.027 208 S CA 1.357 59.000 58.200 -0.928 0.000 0.991 208 S CB -0.283 62.110 63.200 -1.345 0.000 0.823 208 S HN 0.380 nan 8.310 nan 0.000 0.469 209 I N 1.258 121.655 120.570 -0.289 0.000 2.179 209 I HA -0.175 4.033 4.170 0.064 0.000 0.242 209 I C 2.587 178.656 176.117 -0.081 0.000 1.088 209 I CA 1.745 62.946 61.300 -0.164 0.000 1.357 209 I CB -0.384 37.526 38.000 -0.150 0.000 1.051 209 I HN 0.420 nan 8.210 nan 0.000 0.409 210 E N 0.667 120.831 120.200 -0.059 0.000 2.171 210 E HA -0.259 4.130 4.350 0.064 0.000 0.197 210 E C 1.630 178.247 176.600 0.029 0.000 0.997 210 E CA 1.225 57.621 56.400 -0.007 0.000 0.810 210 E CB 0.120 29.828 29.700 0.012 0.000 0.738 210 E HN 0.534 nan 8.360 nan 0.000 0.467 211 Q N -1.384 118.452 119.800 0.059 0.000 2.198 211 Q HA 0.180 4.558 4.340 0.064 0.000 0.209 211 Q C 0.575 176.628 176.000 0.090 0.000 0.848 211 Q CA 0.384 56.252 55.803 0.109 0.000 0.974 211 Q CB 1.500 30.375 28.738 0.229 0.000 1.115 211 Q HN 0.414 nan 8.270 nan 0.000 0.494 212 G N 0.552 109.375 108.800 0.038 0.000 2.141 212 G HA2 -0.190 3.808 3.960 0.064 0.000 0.242 212 G HA3 -0.190 3.808 3.960 0.064 0.000 0.242 212 G C 0.519 175.440 174.900 0.035 0.000 0.982 212 G CA 0.107 45.225 45.100 0.030 0.000 0.662 212 G HN 0.790 nan 8.290 nan 0.000 0.527 213 G N -2.027 106.791 108.800 0.030 0.000 2.725 213 G HA2 0.286 4.284 3.960 0.064 0.000 0.220 213 G HA3 0.286 4.284 3.960 0.064 0.000 0.220 213 G C -0.238 174.765 174.900 0.171 0.000 1.357 213 G CA 0.185 45.315 45.100 0.049 0.000 0.866 213 G HN 1.523 nan 8.290 nan 0.000 0.548 214 T N 1.008 115.671 114.554 0.183 0.000 2.770 214 T HA 0.624 5.012 4.350 0.064 0.000 0.283 214 T C 0.043 174.792 174.700 0.081 0.000 0.988 214 T CA 0.142 62.350 62.100 0.179 0.000 0.957 214 T CB 1.530 70.498 68.868 0.168 0.000 0.930 214 T HN 0.704 nan 8.240 nan 0.000 0.443 215 T N 4.985 119.579 114.554 0.066 0.000 2.801 215 T HA 0.523 4.911 4.350 0.064 0.000 0.306 215 T C 0.027 174.742 174.700 0.024 0.000 1.020 215 T CA -0.385 61.736 62.100 0.035 0.000 0.948 215 T CB 0.005 68.890 68.868 0.029 0.000 0.962 215 T HN 0.272 nan 8.240 nan 0.000 0.465 226 P HA 0.608 nan 4.420 nan 0.000 0.302 226 P C 0.445 177.764 177.300 0.033 0.000 1.301 226 P CA 0.022 63.135 63.100 0.021 0.000 0.745 226 P CB 0.201 31.912 31.700 0.018 0.000 1.331 227 G N -3.250 105.577 108.800 0.044 0.000 2.388 227 G HA2 0.504 4.502 3.960 0.064 0.000 0.330 227 G HA3 0.504 4.502 3.960 0.064 0.000 0.330 227 G C -0.277 174.672 174.900 0.082 0.000 1.142 227 G CA -0.312 44.829 45.100 0.069 0.000 0.908 227 G HN 0.594 nan 8.290 nan 0.000 0.473 228 Y N 0.824 121.182 120.300 0.096 0.000 2.524 228 Y HA 0.377 4.965 4.550 0.064 0.000 0.266 228 Y C 1.447 177.409 175.900 0.104 0.000 1.180 228 Y CA -0.315 57.830 58.100 0.076 0.000 1.244 228 Y CB -0.418 38.074 38.460 0.052 0.000 1.125 228 Y HN 0.661 nan 8.280 nan 0.000 0.524 229 F N 1.026 120.993 119.950 0.028 0.000 2.456 229 F HA 0.163 4.730 4.527 0.067 0.000 0.298 229 F C 2.288 178.106 175.800 0.030 0.000 1.104 229 F CA 0.858 58.883 58.000 0.042 0.000 1.435 229 F CB -0.404 38.643 39.000 0.079 0.000 1.078 229 F HN 0.249 nan 8.300 nan 0.000 0.546 230 A N 0.614 123.462 122.820 0.046 0.000 2.024 230 A HA -0.270 4.089 4.320 0.064 0.000 0.220 230 A C 2.158 179.654 177.584 -0.146 0.000 1.164 230 A CA 1.799 53.814 52.037 -0.037 0.000 0.643 230 A CB -0.925 18.080 19.000 0.009 0.000 0.806 230 A HN 0.689 nan 8.150 nan 0.000 0.451 231 Q N -0.710 119.000 119.800 -0.151 0.000 2.297 231 Q HA -0.073 4.305 4.340 0.064 0.000 0.204 231 Q C 1.006 176.866 176.000 -0.234 0.000 0.962 231 Q CA 1.465 57.177 55.803 -0.153 0.000 0.879 231 Q CB -0.294 28.384 28.738 -0.100 0.000 0.947 231 Q HN 0.717 nan 8.270 nan 0.000 0.462 232 E N 0.673 120.617 120.200 -0.425 0.000 2.437 232 E HA 0.196 4.584 4.350 0.064 0.000 0.189 232 E C -0.495 175.804 176.600 -0.502 0.000 1.054 232 E CA -0.342 55.755 56.400 -0.506 0.000 0.874 232 E CB 0.333 29.598 29.700 -0.726 0.000 1.011 232 E HN 0.323 nan 8.360 nan 0.000 0.474 233 L N 1.792 122.789 121.223 -0.378 0.000 2.410 233 L HA 0.005 4.383 4.340 0.064 0.000 0.273 233 L C 1.461 178.213 176.870 -0.196 0.000 1.152 233 L CA -0.145 54.566 54.840 -0.216 0.000 0.855 233 L CB 0.714 42.700 42.059 -0.121 0.000 1.129 233 L HN 0.102 nan 8.230 nan 0.000 0.463 234 Q N 2.661 122.343 119.800 -0.197 0.000 2.259 234 Q HA -0.022 4.356 4.340 0.064 0.000 0.201 234 Q C 1.455 177.182 176.000 -0.455 0.000 0.938 234 Q CA 1.160 56.739 55.803 -0.373 0.000 0.872 234 Q CB 0.473 28.862 28.738 -0.582 0.000 0.971 234 Q HN 0.830 nan 8.270 nan 0.000 0.494 235 V N -4.730 114.996 119.914 -0.314 0.000 3.305 235 V HA 0.226 4.385 4.120 0.064 0.000 0.247 235 V C 0.595 176.553 176.094 -0.227 0.000 1.426 235 V CA -0.488 61.670 62.300 -0.236 0.000 1.162 235 V CB -0.536 31.212 31.823 -0.124 0.000 0.961 235 V HN 0.084 nan 8.190 nan 0.000 0.449 236 Y N 3.919 124.042 120.300 -0.295 0.000 2.721 236 Y HA 0.440 5.030 4.550 0.066 0.000 0.329 236 Y C 1.416 176.837 175.900 -0.799 0.000 1.211 236 Y CA 1.286 59.068 58.100 -0.530 0.000 1.512 236 Y CB 0.317 38.611 38.460 -0.276 0.000 1.249 236 Y HN 0.703 nan 8.280 nan 0.000 0.549 237 G N 5.361 112.802 108.800 -2.264 0.000 2.168 237 G HA2 -0.338 3.660 3.960 0.064 0.000 0.257 237 G HA3 -0.338 3.660 3.960 0.064 0.000 0.257 237 G C 0.634 175.080 174.900 -0.758 0.000 0.997 237 G CA 0.478 44.709 45.100 -1.449 0.000 0.708 237 G HN 0.730 nan 8.290 nan 0.000 0.520 238 R N -0.195 119.907 120.500 -0.663 0.000 2.700 238 R HA 0.202 4.580 4.340 0.064 0.000 0.377 238 R C 0.899 177.097 176.300 -0.170 0.000 1.130 238 R CA -0.380 55.531 56.100 -0.316 0.000 1.055 238 R CB 0.572 30.716 30.300 -0.261 0.000 1.387 238 R HN 0.373 nan 8.270 nan 0.000 0.580 239 K N 0.781 121.131 120.400 -0.083 0.000 2.511 239 K HA -0.089 4.270 4.320 0.064 0.000 0.280 239 K C 0.921 177.507 176.600 -0.024 0.000 1.008 239 K CA 1.545 57.860 56.287 0.046 0.000 1.050 239 K CB 0.282 32.874 32.500 0.154 0.000 0.889 239 K HN 0.423 nan 8.250 nan 0.000 0.484 240 G N 3.075 111.855 108.800 -0.033 0.000 2.363 240 G HA2 -0.308 3.691 3.960 0.064 0.000 0.238 240 G HA3 -0.308 3.691 3.960 0.064 0.000 0.238 240 G C -0.142 174.728 174.900 -0.050 0.000 1.062 240 G CA 0.443 45.519 45.100 -0.040 0.000 0.629 240 G HN 0.701 nan 8.290 nan 0.000 0.514 241 E N 2.660 122.821 120.200 -0.065 0.000 2.392 241 E HA 0.416 4.804 4.350 0.064 0.000 0.259 241 E C -2.150 174.410 176.600 -0.067 0.000 1.108 241 E CA -1.217 55.141 56.400 -0.070 0.000 0.916 241 E CB 0.731 30.375 29.700 -0.093 0.000 0.989 241 E HN 0.277 nan 8.360 nan 0.000 0.432 242 P HA -0.045 nan 4.420 nan 0.000 0.276 242 P C -0.206 177.062 177.300 -0.053 0.000 1.235 242 P CA -0.370 62.705 63.100 -0.042 0.000 0.772 242 P CB 0.473 32.156 31.700 -0.029 0.000 0.871 243 C N 5.798 125.075 119.300 -0.037 0.000 2.523 243 C HA 0.019 4.517 4.460 0.064 0.000 0.406 243 C C 2.246 177.232 174.990 -0.007 0.000 1.449 243 C CA -0.115 58.883 59.018 -0.032 0.000 1.588 243 C CB -1.178 26.596 27.740 0.058 0.000 2.514 243 C HN 0.595 nan 8.230 nan 0.000 0.606 244 R N 3.493 123.968 120.500 -0.041 0.000 2.241 244 R HA -0.070 4.308 4.340 0.064 0.000 0.224 244 R C 1.657 177.998 176.300 0.068 0.000 1.101 244 R CA 1.245 57.342 56.100 -0.004 0.000 0.995 244 R CB -0.074 30.204 30.300 -0.036 0.000 0.870 244 R HN 0.801 nan 8.270 nan 0.000 0.463 245 V N -0.434 119.569 119.914 0.149 0.000 2.672 245 V HA -0.121 4.037 4.120 0.064 0.000 0.242 245 V C 1.980 178.136 176.094 0.102 0.000 1.059 245 V CA 1.437 63.830 62.300 0.155 0.000 1.081 245 V CB 0.560 32.525 31.823 0.237 0.000 0.752 245 V HN 0.573 nan 8.190 nan 0.000 0.472 246 C N -1.246 118.117 119.300 0.104 0.000 3.491 246 C HA 0.677 5.175 4.460 0.064 0.000 0.298 246 C C 1.909 176.929 174.990 0.049 0.000 1.424 246 C CA -0.023 59.038 59.018 0.072 0.000 1.772 246 C CB 0.078 27.867 27.740 0.082 0.000 2.447 246 C HN 0.825 nan 8.230 nan 0.000 0.670 247 G N 1.482 110.305 108.800 0.039 0.000 2.245 247 G HA2 -0.245 3.753 3.960 0.064 0.000 0.264 247 G HA3 -0.245 3.753 3.960 0.064 0.000 0.264 247 G C 0.151 175.058 174.900 0.012 0.000 0.985 247 G CA 0.712 45.822 45.100 0.017 0.000 0.625 247 G HN 0.733 nan 8.290 nan 0.000 0.536 248 T N 3.773 118.342 114.554 0.024 0.000 2.902 248 T HA 0.422 4.810 4.350 0.064 0.000 0.301 248 T C -2.090 172.604 174.700 -0.010 0.000 1.012 248 T CA -0.103 62.005 62.100 0.014 0.000 1.151 248 T CB 1.217 70.104 68.868 0.031 0.000 0.946 248 T HN 0.167 nan 8.240 nan 0.000 0.542 249 P HA 0.081 nan 4.420 nan 0.000 0.263 249 P C 0.008 177.267 177.300 -0.068 0.000 1.195 249 P CA -0.420 62.655 63.100 -0.042 0.000 0.762 249 P CB 0.178 31.857 31.700 -0.036 0.000 0.799 250 I N 4.198 124.719 120.570 -0.082 0.000 2.710 250 I HA -0.018 4.190 4.170 0.064 0.000 0.286 250 I C 0.623 176.654 176.117 -0.142 0.000 1.181 250 I CA -0.034 61.199 61.300 -0.113 0.000 1.430 250 I CB -0.012 37.930 38.000 -0.098 0.000 1.367 250 I HN 0.080 nan 8.210 nan 0.000 0.577 251 V N 6.109 125.839 119.914 -0.307 0.000 2.481 251 V HA 0.645 4.804 4.120 0.064 0.000 0.286 251 V C 0.451 176.366 176.094 -0.297 0.000 1.042 251 V CA -0.740 61.325 62.300 -0.393 0.000 0.928 251 V CB 1.518 32.875 31.823 -0.776 0.000 0.986 251 V HN 0.907 nan 8.190 nan 0.000 0.462 252 A N 3.382 126.103 122.820 -0.166 0.000 2.337 252 A HA 0.868 5.226 4.320 0.064 0.000 0.329 252 A C -0.100 177.395 177.584 -0.148 0.000 1.146 252 A CA -0.264 51.633 52.037 -0.235 0.000 0.800 252 A CB 1.888 20.751 19.000 -0.228 0.000 1.220 252 A HN 0.816 nan 8.150 nan 0.000 0.472 253 T N 0.555 115.013 114.554 -0.160 0.000 2.572 253 T HA 0.677 5.065 4.350 0.064 0.000 0.274 253 T C -1.272 173.337 174.700 -0.152 0.000 0.949 253 T CA -0.440 61.615 62.100 -0.076 0.000 1.126 253 T CB 0.986 69.899 68.868 0.074 0.000 1.478 253 T HN 0.676 nan 8.240 nan 0.000 0.492 254 K N 0.045 120.336 120.400 -0.181 0.000 2.546 254 K HA 0.547 4.905 4.320 0.064 0.000 0.264 254 K C -2.027 174.369 176.600 -0.341 0.000 0.937 254 K CA -0.715 55.479 56.287 -0.156 0.000 0.833 254 K CB 1.710 34.144 32.500 -0.109 0.000 1.378 254 K HN 0.630 nan 8.250 nan 0.000 0.432 255 H N 0.190 119.266 119.070 0.010 0.000 2.840 255 H HA 0.402 4.997 4.556 0.064 0.000 0.340 255 H C -0.434 174.916 175.328 0.037 0.000 1.004 255 H CA 0.109 56.175 56.048 0.029 0.000 1.288 255 H CB 2.073 31.862 29.762 0.045 0.000 1.607 255 H HN 0.820 nan 8.280 nan 0.000 0.522 256 A N 3.172 126.060 122.820 0.113 0.000 2.832 256 A HA -0.319 4.039 4.320 0.064 0.000 0.280 256 A C 1.008 178.630 177.584 0.064 0.000 1.464 256 A CA 1.177 53.265 52.037 0.084 0.000 0.804 256 A CB -1.830 17.232 19.000 0.104 0.000 1.020 256 A HN 0.892 nan 8.150 nan 0.000 0.563 257 Q N -3.001 116.823 119.800 0.040 0.000 2.481 257 Q HA -0.232 4.147 4.340 0.064 0.000 0.258 257 Q C -0.065 175.963 176.000 0.047 0.000 0.961 257 Q CA 1.740 57.560 55.803 0.027 0.000 1.121 257 Q CB -1.240 27.513 28.738 0.026 0.000 1.503 257 Q HN 0.928 nan 8.270 nan 0.000 0.544 258 R N 0.250 120.793 120.500 0.072 0.000 2.368 258 R HA 0.663 5.041 4.340 0.064 0.000 0.302 258 R C 0.300 176.641 176.300 0.069 0.000 1.002 258 R CA 0.099 56.255 56.100 0.093 0.000 0.929 258 R CB 1.042 31.416 30.300 0.124 0.000 1.073 258 R HN 0.228 nan 8.270 nan 0.000 0.464 259 A N 1.999 124.851 122.820 0.053 0.000 2.520 259 A HA 0.240 4.598 4.320 0.064 0.000 0.245 259 A C 0.537 178.054 177.584 -0.111 0.000 1.072 259 A CA 0.261 52.232 52.037 -0.110 0.000 0.761 259 A CB 0.017 18.948 19.000 -0.115 0.000 1.004 259 A HN 0.727 nan 8.150 nan 0.000 0.499 260 T N 0.560 114.940 114.554 -0.290 0.000 2.876 260 T HA 0.738 5.126 4.350 0.064 0.000 0.289 260 T C -0.913 173.577 174.700 -0.351 0.000 1.014 260 T CA -0.546 61.501 62.100 -0.088 0.000 0.986 260 T CB 0.603 69.587 68.868 0.194 0.000 1.021 260 T HN 0.380 nan 8.240 nan 0.000 0.458 261 F N 3.482 123.549 119.950 0.195 0.000 2.540 261 F HA 0.736 5.301 4.527 0.063 0.000 0.317 261 F C -0.490 175.439 175.800 0.215 0.000 1.104 261 F CA -0.814 57.259 58.000 0.121 0.000 0.913 261 F CB 1.866 40.866 39.000 0.001 0.000 1.170 261 F HN 0.837 nan 8.300 nan 0.000 0.450 262 Y N -0.094 120.290 120.300 0.141 0.000 2.689 262 Y HA 0.614 5.202 4.550 0.063 0.000 0.333 262 Y C -1.551 174.404 175.900 0.091 0.000 1.208 262 Y CA -2.351 55.811 58.100 0.103 0.000 1.055 262 Y CB 0.711 39.167 38.460 -0.008 0.000 1.304 262 Y HN 0.718 nan 8.280 nan 0.000 0.455 263 C N 4.045 123.499 119.300 0.257 0.000 2.255 263 C HA 0.487 4.985 4.460 0.064 0.000 0.326 263 C C 1.541 176.686 174.990 0.258 0.000 1.258 263 C CA -0.413 58.699 59.018 0.157 0.000 1.676 263 C CB -0.345 27.595 27.740 0.333 0.000 2.314 263 C HN 1.033 nan 8.230 nan 0.000 0.509 264 R N 3.403 123.967 120.500 0.107 0.000 2.285 264 R HA -0.107 4.271 4.340 0.064 0.000 0.213 264 R C 1.582 178.018 176.300 0.226 0.000 1.068 264 R CA 1.387 57.658 56.100 0.286 0.000 1.004 264 R CB -0.138 30.282 30.300 0.199 0.000 0.873 264 R HN 0.874 nan 8.270 nan 0.000 0.467 265 Q N 0.422 120.322 119.800 0.167 0.000 2.178 265 Q HA 0.002 4.380 4.340 0.064 0.000 0.195 265 Q C 1.575 177.656 176.000 0.134 0.000 0.960 265 Q CA 1.076 56.959 55.803 0.133 0.000 0.843 265 Q CB 0.168 28.965 28.738 0.100 0.000 0.927 265 Q HN 0.436 nan 8.270 nan 0.000 0.487 266 C N 1.160 120.554 119.300 0.156 0.000 2.456 266 C HA 0.075 4.573 4.460 0.064 0.000 0.279 266 C C 0.577 175.607 174.990 0.068 0.000 1.427 266 C CA 0.075 59.145 59.018 0.087 0.000 1.778 266 C CB -0.663 27.119 27.740 0.070 0.000 1.842 266 C HN 0.468 nan 8.230 nan 0.000 0.531 267 Q N 0.425 120.325 119.800 0.166 0.000 2.316 267 Q HA 0.560 4.938 4.340 0.064 0.000 0.264 267 Q C -0.723 175.401 176.000 0.206 0.000 0.987 267 Q CA 0.039 55.935 55.803 0.156 0.000 0.852 267 Q CB 1.571 30.421 28.738 0.186 0.000 1.287 267 Q HN 0.479 nan 8.270 nan 0.000 0.448 268 K N 0.000 120.494 120.400 0.156 0.000 2.780 268 K HA 0.000 4.358 4.320 0.064 0.000 0.191 268 K CA 0.000 56.372 56.287 0.142 0.000 0.838 268 K CB 0.000 32.551 32.500 0.085 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543