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 1otj_1_C DATA FIRST_RESID 3 DATA SEQUENCE ERLSITPLGP YIGAQISGAD LTRPLSDNQF EQLYHAVLRH QVVFLRDQAI DATA SEQUENCE TPQQQRALAQ RFGELHIHPV YPHAEGVDEI IVLDTHNDNP PDNDNWHTDV DATA SEQUENCE TFIETPPAGA ILAAKELPST GGDTLWTSGI AAYEALSVPF RQLLSGLRAE DATA SEQUENCE HDFRKSFPEY KYRKTEEEHQ RWREAVAKNP PLLHPVVRTH PVSGKQALFV DATA SEQUENCE NEGFTTRIVD VSEKESEALL SFLFAHITKP EFQVRWRWQP NDIAIWDNRV DATA SEQUENCE TQHYANADYL PQRRIMHRAT ILGDKPFYRA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.610 176.600 0.017 0.000 1.382 3 E CA 0.000 56.410 56.400 0.016 0.000 0.976 3 E CB 0.000 29.710 29.700 0.017 0.000 0.812 4 R N 1.091 121.600 120.500 0.016 0.000 2.390 4 R HA 0.384 4.724 4.340 0.000 0.000 0.291 4 R C -0.165 176.145 176.300 0.017 0.000 1.070 4 R CA -0.401 55.709 56.100 0.017 0.000 1.014 4 R CB 0.463 30.773 30.300 0.017 0.000 1.007 4 R HN 0.452 nan 8.270 nan 0.000 0.466 5 L N 1.601 122.833 121.223 0.016 0.000 2.417 5 L HA 0.166 4.506 4.340 0.000 0.000 0.268 5 L C 0.503 177.381 176.870 0.014 0.000 1.158 5 L CA 0.051 54.899 54.840 0.015 0.000 0.819 5 L CB 0.881 42.945 42.059 0.009 0.000 1.112 5 L HN 0.461 nan 8.230 nan 0.000 0.458 6 S N 3.411 119.119 115.700 0.012 0.000 2.422 6 S HA 0.502 4.973 4.470 0.000 0.000 0.308 6 S C -0.238 174.362 174.600 -0.000 0.000 1.097 6 S CA -0.538 57.668 58.200 0.010 0.000 1.099 6 S CB 0.799 64.007 63.200 0.012 0.000 0.976 6 S HN 0.238 nan 8.310 nan 0.000 0.471 7 I N 3.573 124.141 120.570 -0.005 0.000 2.328 7 I HA 0.274 4.444 4.170 0.000 0.000 0.287 7 I C 0.174 176.255 176.117 -0.059 0.000 1.012 7 I CA -0.326 60.953 61.300 -0.035 0.000 1.195 7 I CB 0.568 38.567 38.000 -0.001 0.000 1.350 7 I HN 0.398 nan 8.210 nan 0.000 0.464 8 T N 8.169 122.673 114.554 -0.084 0.000 2.801 8 T HA 0.352 4.702 4.350 0.000 0.000 0.306 8 T C -2.415 172.201 174.700 -0.141 0.000 1.020 8 T CA -1.320 60.736 62.100 -0.073 0.000 0.948 8 T CB 1.259 70.113 68.868 -0.024 0.000 0.962 8 T HN 0.264 nan 8.240 nan 0.000 0.465 9 P HA 0.181 nan 4.420 nan 0.000 0.268 9 P C 0.296 177.551 177.300 -0.074 0.000 1.205 9 P CA -0.139 62.845 63.100 -0.193 0.000 0.771 9 P CB 0.645 32.313 31.700 -0.052 0.000 0.858 10 L N 1.139 122.339 121.223 -0.039 0.000 2.640 10 L HA 0.420 4.761 4.340 0.000 0.000 0.230 10 L C 1.083 177.967 176.870 0.022 0.000 1.123 10 L CA 0.171 55.025 54.840 0.023 0.000 0.900 10 L CB -0.000 42.114 42.059 0.092 0.000 1.146 10 L HN 0.544 nan 8.230 nan 0.000 0.484 11 G N -0.808 107.999 108.800 0.011 0.000 2.523 11 G HA2 0.285 4.245 3.960 0.000 0.000 0.291 11 G HA3 0.285 4.245 3.960 0.000 0.000 0.291 11 G C -2.535 172.333 174.900 -0.054 0.000 1.450 11 G CA -0.305 44.779 45.100 -0.026 0.000 0.790 11 G HN -0.302 nan 8.290 nan 0.000 0.496 12 P HA 0.043 nan 4.420 nan 0.000 0.227 12 P C 0.304 177.541 177.300 -0.105 0.000 1.161 12 P CA 1.053 64.005 63.100 -0.247 0.000 0.788 12 P CB 0.247 31.652 31.700 -0.493 0.000 0.822 13 Y N -0.466 119.897 120.300 0.106 0.000 2.535 13 Y HA 0.458 5.008 4.550 0.000 0.000 0.264 13 Y C 1.457 177.425 175.900 0.113 0.000 1.087 13 Y CA -0.823 57.341 58.100 0.106 0.000 1.285 13 Y CB 0.614 39.156 38.460 0.136 0.000 1.200 13 Y HN -0.153 nan 8.280 nan 0.000 0.514 14 I N -0.741 119.990 120.570 0.268 0.000 2.787 14 I HA 0.565 4.735 4.170 0.000 0.000 0.294 14 I C -0.858 175.368 176.117 0.181 0.000 1.365 14 I CA -0.358 61.075 61.300 0.220 0.000 1.029 14 I CB 2.022 40.164 38.000 0.237 0.000 1.313 14 I HN 0.233 nan 8.210 nan 0.000 0.431 15 G N 4.693 113.574 108.800 0.134 0.000 2.907 15 G HA2 0.492 4.452 3.960 0.000 0.000 0.686 15 G HA3 0.492 4.452 3.960 0.000 0.000 0.686 15 G C -1.208 173.668 174.900 -0.040 0.000 1.115 15 G CA -0.238 44.909 45.100 0.079 0.000 0.760 15 G HN 1.587 nan 8.290 nan 0.000 0.620 16 A N 1.680 124.418 122.820 -0.137 0.000 2.604 16 A HA 0.890 5.210 4.320 0.000 0.000 0.295 16 A C -0.485 177.030 177.584 -0.115 0.000 1.067 16 A CA 0.245 52.109 52.037 -0.287 0.000 0.683 16 A CB 1.952 20.479 19.000 -0.788 0.000 1.281 16 A HN 1.521 nan 8.150 nan 0.000 0.407 17 Q N 1.042 120.808 119.800 -0.057 0.000 2.312 17 Q HA 0.760 5.100 4.340 0.000 0.000 0.263 17 Q C -1.577 174.407 176.000 -0.026 0.000 0.995 17 Q CA -0.523 55.290 55.803 0.015 0.000 0.853 17 Q CB 1.220 30.033 28.738 0.125 0.000 1.300 17 Q HN 0.676 nan 8.270 nan 0.000 0.448 18 I N 2.658 123.216 120.570 -0.020 0.000 2.465 18 I HA 0.424 4.594 4.170 0.000 0.000 0.291 18 I C -0.457 175.673 176.117 0.022 0.000 1.014 18 I CA -0.623 60.669 61.300 -0.013 0.000 1.093 18 I CB 2.066 40.046 38.000 -0.033 0.000 1.267 18 I HN 0.685 nan 8.210 nan 0.000 0.431 19 S N 2.717 118.432 115.700 0.024 0.000 2.632 19 S HA 0.859 5.329 4.470 0.000 0.000 0.289 19 S C 0.367 174.985 174.600 0.029 0.000 1.115 19 S CA -0.014 58.207 58.200 0.036 0.000 0.889 19 S CB 2.046 65.270 63.200 0.039 0.000 1.116 19 S HN 1.212 nan 8.310 nan 0.000 0.486 20 G N -0.413 108.407 108.800 0.033 0.000 2.176 20 G HA2 0.163 4.123 3.960 0.000 0.000 0.232 20 G HA3 0.163 4.123 3.960 0.000 0.000 0.232 20 G C 0.166 175.085 174.900 0.033 0.000 0.986 20 G CA -0.070 45.048 45.100 0.030 0.000 0.643 20 G HN 1.652 nan 8.290 nan 0.000 0.522 21 A N 0.027 122.870 122.820 0.038 0.000 2.317 21 A HA 0.678 4.999 4.320 0.000 0.000 0.327 21 A C -0.547 177.067 177.584 0.051 0.000 1.178 21 A CA 0.207 52.271 52.037 0.044 0.000 0.817 21 A CB 1.292 20.320 19.000 0.046 0.000 1.189 21 A HN 0.449 nan 8.150 nan 0.000 0.489 22 D N 2.757 123.188 120.400 0.052 0.000 2.462 22 D HA 0.329 4.969 4.640 0.000 0.000 0.249 22 D C 0.460 176.796 176.300 0.060 0.000 1.117 22 D CA -0.302 53.730 54.000 0.053 0.000 0.900 22 D CB 0.190 41.016 40.800 0.044 0.000 1.039 22 D HN 0.375 nan 8.370 nan 0.000 0.516 23 L N 2.360 123.626 121.223 0.071 0.000 2.633 23 L HA -0.014 4.326 4.340 0.000 0.000 0.235 23 L C 2.075 178.988 176.870 0.072 0.000 1.163 23 L CA 1.005 55.894 54.840 0.081 0.000 0.859 23 L CB -0.635 41.481 42.059 0.095 0.000 0.973 23 L HN 0.458 nan 8.230 nan 0.000 0.451 24 T N -3.518 111.073 114.554 0.060 0.000 3.067 24 T HA 0.061 4.411 4.350 0.000 0.000 0.261 24 T C 1.119 175.845 174.700 0.043 0.000 1.110 24 T CA 0.071 62.203 62.100 0.053 0.000 1.113 24 T CB 0.230 69.126 68.868 0.048 0.000 0.917 24 T HN 0.248 nan 8.240 nan 0.000 0.499 25 R N 0.990 121.515 120.500 0.041 0.000 2.923 25 R HA 0.584 4.924 4.340 0.000 0.000 0.252 25 R C -3.004 173.315 176.300 0.031 0.000 1.130 25 R CA -2.490 53.628 56.100 0.031 0.000 1.043 25 R CB 0.609 30.925 30.300 0.027 0.000 1.205 25 R HN 0.073 nan 8.270 nan 0.000 0.495 26 P HA 0.139 nan 4.420 nan 0.000 0.276 26 P C -0.703 176.609 177.300 0.019 0.000 1.230 26 P CA -0.092 63.012 63.100 0.007 0.000 0.776 26 P CB 0.540 32.231 31.700 -0.015 0.000 0.888 27 L N 1.827 123.071 121.223 0.036 0.000 2.417 27 L HA 0.217 4.557 4.340 0.000 0.000 0.268 27 L C 1.226 178.118 176.870 0.037 0.000 1.158 27 L CA -0.312 54.565 54.840 0.062 0.000 0.819 27 L CB 0.535 42.675 42.059 0.136 0.000 1.112 27 L HN 0.483 nan 8.230 nan 0.000 0.458 28 S N 0.122 115.845 115.700 0.038 0.000 2.596 28 S HA 0.032 4.502 4.470 0.000 0.000 0.260 28 S C 0.506 175.128 174.600 0.037 0.000 1.336 28 S CA -0.455 57.758 58.200 0.021 0.000 0.993 28 S CB 0.873 64.084 63.200 0.019 0.000 0.923 28 S HN 0.656 nan 8.310 nan 0.000 0.567 29 D N 0.854 121.261 120.400 0.012 0.000 2.117 29 D HA -0.086 4.554 4.640 0.000 0.000 0.197 29 D C 1.795 178.124 176.300 0.049 0.000 0.987 29 D CA 1.668 55.680 54.000 0.021 0.000 0.829 29 D CB -0.358 40.433 40.800 -0.014 0.000 0.961 29 D HN 0.696 nan 8.370 nan 0.000 0.460 30 N N 0.001 118.716 118.700 0.025 0.000 2.120 30 N HA -0.162 4.578 4.740 0.000 0.000 0.188 30 N C 1.769 177.286 175.510 0.012 0.000 1.024 30 N CA 0.687 53.745 53.050 0.014 0.000 0.852 30 N CB 0.036 38.531 38.487 0.012 0.000 1.003 30 N HN 0.237 nan 8.380 nan 0.000 0.424 31 Q N 0.069 119.888 119.800 0.032 0.000 2.050 31 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 31 Q C 1.787 177.796 176.000 0.015 0.000 0.980 31 Q CA 1.197 57.017 55.803 0.028 0.000 0.840 31 Q CB -0.189 28.577 28.738 0.047 0.000 0.898 31 Q HN 0.393 nan 8.270 nan 0.000 0.424 32 F N 1.755 121.662 119.950 -0.072 0.000 2.134 32 F HA -0.223 4.304 4.527 0.001 0.000 0.299 32 F C 2.276 178.001 175.800 -0.124 0.000 1.097 32 F CA 1.742 59.676 58.000 -0.111 0.000 1.264 32 F CB 0.039 38.936 39.000 -0.173 0.000 1.001 32 F HN 0.076 nan 8.300 nan 0.000 0.479 33 E N -0.286 119.831 120.200 -0.139 0.000 2.110 33 E HA -0.252 4.098 4.350 0.000 0.000 0.193 33 E C 2.124 178.496 176.600 -0.381 0.000 0.988 33 E CA 1.305 57.516 56.400 -0.316 0.000 0.804 33 E CB -0.191 29.366 29.700 -0.238 0.000 0.745 33 E HN 0.599 nan 8.360 nan 0.000 0.458 34 Q N 0.089 119.774 119.800 -0.191 0.000 2.050 34 Q HA -0.180 4.161 4.340 0.000 0.000 0.202 34 Q C 2.401 178.340 176.000 -0.102 0.000 0.980 34 Q CA 1.278 57.026 55.803 -0.092 0.000 0.840 34 Q CB -0.165 28.553 28.738 -0.035 0.000 0.898 34 Q HN 0.292 nan 8.270 nan 0.000 0.424 35 L N 0.059 121.179 121.223 -0.170 0.000 1.989 35 L HA -0.232 4.108 4.340 0.000 0.000 0.211 35 L C 2.280 179.064 176.870 -0.143 0.000 1.071 35 L CA 1.902 56.651 54.840 -0.151 0.000 0.749 35 L CB -0.951 41.000 42.059 -0.180 0.000 0.890 35 L HN 0.216 nan 8.230 nan 0.000 0.431 36 Y N -0.113 119.898 120.300 -0.481 0.000 2.128 36 Y HA -0.319 4.232 4.550 0.001 0.000 0.284 36 Y C 2.622 178.508 175.900 -0.023 0.000 1.154 36 Y CA 2.361 60.288 58.100 -0.289 0.000 1.149 36 Y CB -0.668 37.439 38.460 -0.588 0.000 0.976 36 Y HN 0.462 nan 8.280 nan 0.000 0.505 37 H N -1.051 117.891 119.070 -0.214 0.000 2.389 37 H HA -0.068 4.489 4.556 0.000 0.000 0.299 37 H C 2.281 177.478 175.328 -0.219 0.000 1.081 37 H CA 0.415 56.312 56.048 -0.252 0.000 1.345 37 H CB -0.014 29.692 29.762 -0.093 0.000 1.393 37 H HN 0.491 nan 8.280 nan 0.000 0.520 38 A N 0.640 123.461 122.820 0.003 0.000 1.902 38 A HA -0.132 4.188 4.320 0.000 0.000 0.217 38 A C 2.597 180.177 177.584 -0.007 0.000 1.181 38 A CA 1.380 53.453 52.037 0.061 0.000 0.623 38 A CB -0.761 18.283 19.000 0.073 0.000 0.818 38 A HN 0.196 nan 8.150 nan 0.000 0.443 39 V N 0.284 120.143 119.914 -0.093 0.000 2.343 39 V HA -0.265 3.855 4.120 0.000 0.000 0.247 39 V C 2.573 178.563 176.094 -0.174 0.000 1.051 39 V CA 1.952 64.171 62.300 -0.134 0.000 1.036 39 V CB -0.784 30.964 31.823 -0.126 0.000 0.654 39 V HN 0.565 nan 8.190 nan 0.000 0.451 40 L N -0.586 120.470 121.223 -0.279 0.000 2.017 40 L HA -0.180 4.161 4.340 0.000 0.000 0.208 40 L C 2.774 179.466 176.870 -0.296 0.000 1.073 40 L CA 1.827 56.476 54.840 -0.318 0.000 0.745 40 L CB -0.645 41.157 42.059 -0.427 0.000 0.894 40 L HN 0.264 nan 8.230 nan 0.000 0.432 41 R N -0.174 120.139 120.500 -0.312 0.000 2.057 41 R HA -0.136 4.204 4.340 0.000 0.000 0.229 41 R C 2.014 178.062 176.300 -0.421 0.000 1.136 41 R CA 1.618 57.474 56.100 -0.407 0.000 0.952 41 R CB -0.140 29.831 30.300 -0.549 0.000 0.848 41 R HN 0.453 nan 8.270 nan 0.000 0.430 42 H N -0.317 118.695 119.070 -0.097 0.000 2.553 42 H HA 0.147 4.703 4.556 0.000 0.000 0.265 42 H C 0.624 175.899 175.328 -0.089 0.000 0.964 42 H CA 0.527 56.529 56.048 -0.077 0.000 1.156 42 H CB 0.608 30.314 29.762 -0.093 0.000 1.411 42 H HN 0.298 nan 8.280 nan 0.000 0.558 43 Q N -1.323 118.458 119.800 -0.031 0.000 2.816 43 Q HA -0.206 4.134 4.340 0.000 0.000 0.176 43 Q C -0.149 175.796 176.000 -0.091 0.000 2.348 43 Q CA 1.523 57.316 55.803 -0.015 0.000 0.831 43 Q CB -1.109 27.663 28.738 0.056 0.000 0.775 43 Q HN 0.317 nan 8.270 nan 0.000 0.809 44 V N 0.351 120.116 119.914 -0.248 0.000 2.777 44 V HA 0.708 4.829 4.120 0.000 0.000 0.306 44 V C -1.235 174.388 176.094 -0.784 0.000 1.112 44 V CA -0.126 61.797 62.300 -0.628 0.000 0.917 44 V CB 2.103 33.227 31.823 -1.165 0.000 1.018 44 V HN 0.321 nan 8.190 nan 0.000 0.426 45 V N 3.800 123.182 119.914 -0.888 0.000 2.960 45 V HA 0.827 4.947 4.120 0.000 0.000 0.315 45 V C -1.203 174.193 176.094 -1.164 0.000 1.087 45 V CA -0.787 61.039 62.300 -0.789 0.000 0.982 45 V CB 1.987 33.592 31.823 -0.364 0.000 1.039 45 V HN 0.707 nan 8.190 nan 0.000 0.437 46 F N 2.525 122.154 119.950 -0.535 0.000 2.540 46 F HA 0.868 5.396 4.527 0.000 0.000 0.317 46 F C -0.636 174.954 175.800 -0.350 0.000 1.104 46 F CA -0.816 56.761 58.000 -0.706 0.000 0.913 46 F CB 2.091 40.113 39.000 -1.630 0.000 1.170 46 F HN 0.349 nan 8.300 nan 0.000 0.450 47 L N 3.637 124.850 121.223 -0.017 0.000 2.406 47 L HA 0.566 4.907 4.340 0.000 0.000 0.272 47 L C -0.262 176.707 176.870 0.165 0.000 0.980 47 L CA -0.550 54.331 54.840 0.069 0.000 0.831 47 L CB 1.872 43.959 42.059 0.047 0.000 1.253 47 L HN 0.528 nan 8.230 nan 0.000 0.406 48 R N 1.686 122.307 120.500 0.202 0.000 2.549 48 R HA 0.405 4.745 4.340 0.000 0.000 0.267 48 R C -0.684 175.711 176.300 0.159 0.000 1.045 48 R CA -0.780 55.461 56.100 0.234 0.000 1.115 48 R CB 0.761 31.209 30.300 0.246 0.000 1.121 48 R HN 0.662 nan 8.270 nan 0.000 0.543 49 D N 1.803 122.293 120.400 0.150 0.000 2.705 49 D HA -0.129 4.511 4.640 0.000 0.000 0.240 49 D C -0.775 175.585 176.300 0.100 0.000 1.137 49 D CA 0.957 55.023 54.000 0.110 0.000 0.677 49 D CB -0.401 40.451 40.800 0.087 0.000 1.049 49 D HN 0.408 nan 8.370 nan 0.000 0.427 50 Q N -0.483 119.384 119.800 0.113 0.000 2.788 50 Q HA 0.485 4.825 4.340 0.000 0.000 0.261 50 Q C -0.005 176.051 176.000 0.093 0.000 1.029 50 Q CA -0.392 55.471 55.803 0.100 0.000 0.848 50 Q CB 1.377 30.181 28.738 0.111 0.000 1.185 50 Q HN 0.354 nan 8.270 nan 0.000 0.482 51 A N 3.496 126.361 122.820 0.076 0.000 2.981 51 A HA 0.336 4.657 4.320 0.000 0.000 0.280 51 A C 0.530 178.153 177.584 0.065 0.000 1.743 51 A CA -0.184 51.892 52.037 0.065 0.000 1.430 51 A CB -0.992 18.039 19.000 0.053 0.000 1.085 51 A HN 0.682 nan 8.150 nan 0.000 0.597 52 I N -0.435 120.180 120.570 0.075 0.000 2.577 52 I HA 0.719 4.889 4.170 0.000 0.000 0.305 52 I C 0.498 176.669 176.117 0.089 0.000 0.986 52 I CA -0.618 60.729 61.300 0.079 0.000 1.189 52 I CB 1.849 39.903 38.000 0.089 0.000 1.355 52 I HN 0.369 nan 8.210 nan 0.000 0.476 53 T N 0.987 115.593 114.554 0.086 0.000 2.816 53 T HA 0.399 4.749 4.350 0.000 0.000 0.282 53 T C -1.958 172.814 174.700 0.121 0.000 0.993 53 T CA -1.531 60.629 62.100 0.100 0.000 0.994 53 T CB 1.012 69.924 68.868 0.073 0.000 1.025 53 T HN 0.488 nan 8.240 nan 0.000 0.529 54 P HA -0.033 nan 4.420 nan 0.000 0.220 54 P C 1.438 178.770 177.300 0.054 0.000 1.148 54 P CA 0.883 64.041 63.100 0.097 0.000 0.803 54 P CB 0.045 31.761 31.700 0.026 0.000 0.782 55 Q N -0.629 119.199 119.800 0.047 0.000 2.083 55 Q HA -0.095 4.245 4.340 0.000 0.000 0.198 55 Q C 2.208 178.231 176.000 0.039 0.000 0.969 55 Q CA 1.372 57.194 55.803 0.032 0.000 0.838 55 Q CB -0.837 27.916 28.738 0.025 0.000 0.900 55 Q HN 0.381 nan 8.270 nan 0.000 0.436 56 Q N 0.018 119.848 119.800 0.051 0.000 2.224 56 Q HA -0.185 4.155 4.340 0.000 0.000 0.203 56 Q C 2.014 178.056 176.000 0.070 0.000 0.970 56 Q CA 1.144 56.980 55.803 0.055 0.000 0.865 56 Q CB -0.061 28.713 28.738 0.060 0.000 0.922 56 Q HN 0.455 nan 8.270 nan 0.000 0.445 57 Q N 1.030 120.878 119.800 0.080 0.000 2.123 57 Q HA -0.160 4.180 4.340 0.000 0.000 0.199 57 Q C 2.187 178.234 176.000 0.079 0.000 0.966 57 Q CA 0.912 56.770 55.803 0.091 0.000 0.845 57 Q CB 0.084 28.886 28.738 0.107 0.000 0.907 57 Q HN 0.230 nan 8.270 nan 0.000 0.439 58 R N -0.016 120.519 120.500 0.057 0.000 2.066 58 R HA -0.128 4.212 4.340 0.000 0.000 0.232 58 R C 2.079 178.407 176.300 0.047 0.000 1.131 58 R CA 1.313 57.439 56.100 0.043 0.000 0.955 58 R CB -0.473 29.838 30.300 0.019 0.000 0.851 58 R HN 0.255 nan 8.270 nan 0.000 0.432 59 A N 1.813 124.656 122.820 0.038 0.000 1.873 59 A HA -0.220 4.100 4.320 0.000 0.000 0.218 59 A C 2.151 179.759 177.584 0.039 0.000 1.193 59 A CA 1.673 53.723 52.037 0.022 0.000 0.629 59 A CB -0.832 18.177 19.000 0.016 0.000 0.826 59 A HN 0.426 nan 8.150 nan 0.000 0.447 60 L N -0.453 120.823 121.223 0.089 0.000 2.046 60 L HA -0.072 4.268 4.340 0.000 0.000 0.208 60 L C 2.662 179.705 176.870 0.287 0.000 1.077 60 L CA 2.306 57.246 54.840 0.168 0.000 0.747 60 L CB -0.765 41.419 42.059 0.207 0.000 0.896 60 L HN 0.364 nan 8.230 nan 0.000 0.432 61 A N -1.278 121.684 122.820 0.236 0.000 1.898 61 A HA -0.219 4.102 4.320 0.000 0.000 0.216 61 A C 2.159 179.896 177.584 0.255 0.000 1.181 61 A CA 1.488 53.694 52.037 0.282 0.000 0.620 61 A CB -0.558 18.510 19.000 0.114 0.000 0.819 61 A HN 0.632 nan 8.150 nan 0.000 0.442 62 Q N -1.060 118.810 119.800 0.117 0.000 2.297 62 Q HA -0.214 4.126 4.340 0.000 0.000 0.208 62 Q C 2.176 178.181 176.000 0.008 0.000 0.981 62 Q CA 1.448 57.283 55.803 0.053 0.000 0.876 62 Q CB -0.166 28.575 28.738 0.004 0.000 0.921 62 Q HN 0.547 nan 8.270 nan 0.000 0.446 63 R N 0.400 120.874 120.500 -0.044 0.000 2.096 63 R HA -0.125 4.215 4.340 0.000 0.000 0.235 63 R C 1.418 177.588 176.300 -0.216 0.000 1.127 63 R CA 1.503 57.416 56.100 -0.312 0.000 0.968 63 R CB -0.363 29.526 30.300 -0.685 0.000 0.861 63 R HN 0.203 nan 8.270 nan 0.000 0.440 64 F N -0.828 119.162 119.950 0.066 0.000 2.407 64 F HA 0.236 4.763 4.527 0.000 0.000 0.299 64 F C 1.407 177.232 175.800 0.042 0.000 1.097 64 F CA 1.164 59.245 58.000 0.134 0.000 1.422 64 F CB 0.127 39.229 39.000 0.170 0.000 1.067 64 F HN 0.307 nan 8.300 nan 0.000 0.539 65 G N -0.695 108.211 108.800 0.176 0.000 2.356 65 G HA2 0.038 3.998 3.960 0.000 0.000 0.288 65 G HA3 0.038 3.998 3.960 0.000 0.000 0.288 65 G C -1.389 173.554 174.900 0.070 0.000 1.302 65 G CA -1.153 44.002 45.100 0.093 0.000 0.887 65 G HN -0.069 nan 8.290 nan 0.000 0.521 66 E N -0.046 120.182 120.200 0.046 0.000 2.373 66 E HA 0.335 4.685 4.350 0.000 0.000 0.267 66 E C -0.007 176.625 176.600 0.053 0.000 1.032 66 E CA -0.093 56.328 56.400 0.036 0.000 0.889 66 E CB 1.068 30.781 29.700 0.022 0.000 0.984 66 E HN 0.355 nan 8.360 nan 0.000 0.425 67 L N 3.797 125.047 121.223 0.045 0.000 2.281 67 L HA 0.166 4.506 4.340 0.000 0.000 0.285 67 L C 0.765 177.680 176.870 0.074 0.000 1.074 67 L CA -0.543 54.333 54.840 0.061 0.000 0.817 67 L CB 0.133 42.217 42.059 0.042 0.000 1.168 67 L HN 0.479 nan 8.230 nan 0.000 0.434 68 H N 5.238 124.311 119.070 0.005 0.000 2.629 68 H HA 0.356 4.912 4.556 0.000 0.000 0.357 68 H C -0.912 174.433 175.328 0.028 0.000 1.121 68 H CA -0.209 55.839 56.048 -0.001 0.000 1.406 68 H CB 1.324 31.076 29.762 -0.017 0.000 1.456 68 H HN 0.494 nan 8.280 nan 0.000 0.579 69 I N 5.156 125.341 120.570 -0.641 0.000 2.362 69 I HA 0.049 4.220 4.170 0.000 0.000 0.289 69 I C 0.542 176.378 176.117 -0.469 0.000 0.994 69 I CA -0.731 60.358 61.300 -0.352 0.000 1.158 69 I CB 1.055 38.945 38.000 -0.183 0.000 1.315 69 I HN 0.555 nan 8.210 nan 0.000 0.451 70 H N 8.260 127.284 119.070 -0.077 0.000 2.928 70 H HA 0.080 4.636 4.556 0.000 0.000 0.338 70 H C -1.753 173.570 175.328 -0.008 0.000 1.047 70 H CA -0.788 55.324 56.048 0.107 0.000 1.435 70 H CB 1.519 31.459 29.762 0.296 0.000 1.428 70 H HN 0.372 nan 8.280 nan 0.000 0.590 71 P HA -0.053 nan 4.420 nan 0.000 0.229 71 P C 0.944 178.259 177.300 0.026 0.000 1.160 71 P CA 0.412 63.457 63.100 -0.091 0.000 0.777 71 P CB 0.762 32.264 31.700 -0.330 0.000 0.814 72 V N -3.113 116.974 119.914 0.289 0.000 3.001 72 V HA 0.085 4.205 4.120 0.000 0.000 0.228 72 V C 0.469 176.674 176.094 0.184 0.000 1.204 72 V CA 0.085 62.486 62.300 0.168 0.000 1.247 72 V CB -0.807 31.072 31.823 0.093 0.000 1.093 72 V HN -0.172 nan 8.190 nan 0.000 0.504 73 Y N 3.264 123.634 120.300 0.118 0.000 2.683 73 Y HA 0.240 4.790 4.550 0.000 0.000 0.340 73 Y C -1.590 174.365 175.900 0.091 0.000 1.245 73 Y CA -2.408 55.713 58.100 0.034 0.000 1.485 73 Y CB -0.920 37.449 38.460 -0.151 0.000 1.328 73 Y HN 0.228 nan 8.280 nan 0.000 0.603 74 P HA 0.184 nan 4.420 nan 0.000 0.278 74 P C -1.100 176.271 177.300 0.119 0.000 1.266 74 P CA -0.309 62.858 63.100 0.112 0.000 0.807 74 P CB 1.299 33.026 31.700 0.046 0.000 1.094 75 H N -1.520 117.592 119.070 0.070 0.000 2.737 75 H HA 0.729 5.285 4.556 0.000 0.000 0.358 75 H C -0.586 174.735 175.328 -0.012 0.000 1.187 75 H CA -1.212 54.853 56.048 0.029 0.000 1.221 75 H CB 0.329 30.107 29.762 0.026 0.000 1.799 75 H HN 0.527 nan 8.280 nan 0.000 0.568 76 A N 0.661 123.598 122.820 0.194 0.000 2.386 76 A HA 0.142 4.462 4.320 0.000 0.000 0.248 76 A C 0.307 178.026 177.584 0.225 0.000 1.082 76 A CA -0.304 51.763 52.037 0.050 0.000 0.789 76 A CB -0.308 18.568 19.000 -0.206 0.000 1.025 76 A HN 0.887 nan 8.150 nan 0.000 0.490 77 E N 0.495 120.756 120.200 0.101 0.000 2.480 77 E HA 0.295 4.646 4.350 0.000 0.000 0.258 77 E C 1.323 177.991 176.600 0.113 0.000 0.984 77 E CA 1.085 57.554 56.400 0.116 0.000 0.930 77 E CB -0.047 29.694 29.700 0.068 0.000 0.936 77 E HN 1.340 nan 8.360 nan 0.000 0.466 78 G N 3.303 112.183 108.800 0.133 0.000 5.353 78 G HA2 -0.334 3.626 3.960 0.000 0.000 0.283 78 G HA3 -0.334 3.626 3.960 0.000 0.000 0.283 78 G C 0.108 174.990 174.900 -0.030 0.000 1.457 78 G CA -0.033 45.097 45.100 0.050 0.000 0.951 78 G HN 0.652 nan 8.290 nan 0.000 0.731 79 V N 2.977 122.869 119.914 -0.036 0.000 2.400 79 V HA 0.233 4.353 4.120 0.000 0.000 0.263 79 V C 1.275 177.232 176.094 -0.229 0.000 1.026 79 V CA 1.345 63.588 62.300 -0.095 0.000 1.077 79 V CB 0.729 32.521 31.823 -0.051 0.000 1.054 79 V HN 0.543 nan 8.190 nan 0.000 0.477 80 D N 3.529 123.700 120.400 -0.382 0.000 2.263 80 D HA -0.079 4.562 4.640 0.000 0.000 0.208 80 D C 2.130 178.275 176.300 -0.258 0.000 0.971 80 D CA 1.404 55.025 54.000 -0.633 0.000 0.867 80 D CB 0.228 40.774 40.800 -0.422 0.000 0.929 80 D HN 0.772 nan 8.370 nan 0.000 0.492 81 E N 0.660 120.784 120.200 -0.127 0.000 2.158 81 E HA -0.010 4.341 4.350 0.000 0.000 0.191 81 E C 0.996 177.607 176.600 0.018 0.000 0.982 81 E CA 0.390 56.771 56.400 -0.033 0.000 0.823 81 E CB -0.339 29.350 29.700 -0.019 0.000 0.766 81 E HN 0.124 nan 8.360 nan 0.000 0.468 82 I N 2.628 123.195 120.570 -0.006 0.000 2.389 82 I HA 0.186 4.356 4.170 0.000 0.000 0.295 82 I C 0.650 176.781 176.117 0.023 0.000 1.117 82 I CA -1.048 60.249 61.300 -0.005 0.000 1.317 82 I CB -0.358 37.589 38.000 -0.088 0.000 1.431 82 I HN 0.395 nan 8.210 nan 0.000 0.521 83 I N 4.955 125.578 120.570 0.088 0.000 2.441 83 I HA 0.345 4.515 4.170 0.000 0.000 0.287 83 I C -0.122 176.031 176.117 0.060 0.000 1.049 83 I CA -0.474 60.899 61.300 0.122 0.000 1.381 83 I CB 1.108 39.224 38.000 0.194 0.000 1.409 83 I HN 0.030 nan 8.210 nan 0.000 0.523 84 V N 7.660 127.602 119.914 0.046 0.000 2.364 84 V HA 0.273 4.394 4.120 0.000 0.000 0.272 84 V C 0.366 176.474 176.094 0.024 0.000 1.036 84 V CA -0.432 61.913 62.300 0.074 0.000 0.880 84 V CB 1.088 32.954 31.823 0.071 0.000 0.991 84 V HN 0.577 nan 8.190 nan 0.000 0.460 85 L N 5.037 126.260 121.223 -0.000 0.000 2.321 85 L HA 0.467 4.807 4.340 0.000 0.000 0.272 85 L C -0.111 176.710 176.870 -0.083 0.000 1.050 85 L CA -0.127 54.648 54.840 -0.108 0.000 0.893 85 L CB 0.760 42.722 42.059 -0.161 0.000 1.272 85 L HN 0.574 nan 8.230 nan 0.000 0.435 86 D N 3.185 123.536 120.400 -0.082 0.000 2.427 86 D HA 0.224 4.865 4.640 0.000 0.000 0.226 86 D C -0.264 175.884 176.300 -0.252 0.000 1.076 86 D CA -0.113 53.832 54.000 -0.093 0.000 0.849 86 D CB 1.495 42.289 40.800 -0.010 0.000 1.052 86 D HN 0.434 nan 8.370 nan 0.000 0.515 87 T N 1.306 115.735 114.554 -0.209 0.000 2.895 87 T HA 0.778 5.129 4.350 0.000 0.000 0.283 87 T C -0.156 174.424 174.700 -0.200 0.000 1.014 87 T CA -0.490 61.446 62.100 -0.272 0.000 1.037 87 T CB 1.895 70.755 68.868 -0.014 0.000 1.006 87 T HN 0.679 nan 8.240 nan 0.000 0.468 88 H N -0.570 118.529 119.070 0.050 0.000 2.886 88 H HA 0.420 4.976 4.556 0.000 0.000 0.259 88 H C 0.461 175.778 175.328 -0.018 0.000 1.492 88 H CA -0.966 55.103 56.048 0.035 0.000 1.163 88 H CB -0.618 29.162 29.762 0.031 0.000 1.872 88 H HN 0.309 nan 8.280 nan 0.000 0.631 89 N N 0.219 119.057 118.700 0.229 0.000 2.094 89 N HA -0.144 4.596 4.740 0.000 0.000 0.191 89 N C 0.524 176.118 175.510 0.140 0.000 1.023 89 N CA 1.755 54.866 53.050 0.103 0.000 0.857 89 N CB -0.270 38.236 38.487 0.032 0.000 1.013 89 N HN 0.565 nan 8.380 nan 0.000 0.426 90 D N -0.124 120.442 120.400 0.277 0.000 2.347 90 D HA -0.046 4.594 4.640 0.000 0.000 0.215 90 D C 0.147 176.580 176.300 0.222 0.000 0.976 90 D CA 0.631 54.753 54.000 0.204 0.000 0.884 90 D CB -0.086 40.760 40.800 0.077 0.000 0.915 90 D HN 0.187 nan 8.370 nan 0.000 0.526 91 N N 0.384 119.197 118.700 0.189 0.000 2.726 91 N HA 0.186 4.927 4.740 0.000 0.000 0.253 91 N C -2.952 172.457 175.510 -0.169 0.000 1.530 91 N CA -1.529 51.454 53.050 -0.111 0.000 0.772 91 N CB 1.178 39.481 38.487 -0.307 0.000 1.220 91 N HN -0.280 nan 8.380 nan 0.000 0.508 92 P HA 0.140 nan 4.420 nan 0.000 0.266 92 P C -2.507 174.701 177.300 -0.152 0.000 1.195 92 P CA -0.537 62.486 63.100 -0.128 0.000 0.768 92 P CB 0.171 31.803 31.700 -0.113 0.000 0.838 93 P HA 0.018 nan 4.420 nan 0.000 0.267 93 P C 0.055 177.244 177.300 -0.184 0.000 1.205 93 P CA 0.582 63.590 63.100 -0.153 0.000 0.765 93 P CB 0.267 31.865 31.700 -0.170 0.000 0.828 94 D N 1.639 121.925 120.400 -0.188 0.000 2.535 94 D HA 0.017 4.657 4.640 0.000 0.000 0.229 94 D C -0.186 175.920 176.300 -0.324 0.000 1.238 94 D CA -0.038 53.818 54.000 -0.241 0.000 0.824 94 D CB -0.251 40.414 40.800 -0.225 0.000 1.045 94 D HN 0.102 nan 8.370 nan 0.000 0.500 95 N N 1.673 120.189 118.700 -0.307 0.000 2.238 95 N HA -0.000 4.740 4.740 0.000 0.000 0.222 95 N C -0.274 174.915 175.510 -0.535 0.000 1.133 95 N CA 0.026 52.851 53.050 -0.375 0.000 0.854 95 N CB 0.579 38.978 38.487 -0.146 0.000 1.041 95 N HN 0.352 nan 8.380 nan 0.000 0.510 96 D N 0.799 120.818 120.400 -0.635 0.000 2.741 96 D HA 0.064 4.704 4.640 0.000 0.000 0.233 96 D C -0.413 175.142 176.300 -1.241 0.000 1.160 96 D CA -0.328 53.009 54.000 -1.105 0.000 1.003 96 D CB -0.841 39.616 40.800 -0.571 0.000 1.064 96 D HN 0.242 nan 8.370 nan 0.000 0.503 97 N N -1.365 116.566 118.700 -1.282 0.000 2.815 97 N HA 0.266 5.006 4.740 0.000 0.000 0.253 97 N C -1.762 173.519 175.510 -0.382 0.000 1.202 97 N CA -0.966 51.710 53.050 -0.624 0.000 0.925 97 N CB 0.127 38.374 38.487 -0.400 0.000 1.622 97 N HN 0.050 nan 8.380 nan 0.000 0.497 98 W N 2.068 123.403 121.300 0.059 0.000 2.446 98 W HA 0.285 4.945 4.660 0.001 0.000 0.316 98 W C 0.321 176.790 176.519 -0.083 0.000 1.376 98 W CA 0.486 57.847 57.345 0.026 0.000 1.300 98 W CB 0.261 29.729 29.460 0.014 0.000 1.351 98 W HN 0.508 nan 8.180 nan 0.000 0.530 99 H N 0.434 119.436 119.070 -0.113 0.000 2.980 99 H HA 0.599 5.155 4.556 0.000 0.000 0.367 99 H C -1.205 174.093 175.328 -0.050 0.000 1.206 99 H CA -1.216 54.732 56.048 -0.166 0.000 1.126 99 H CB 1.268 30.824 29.762 -0.343 0.000 1.838 99 H HN 0.011 nan 8.280 nan 0.000 0.552 100 T N 2.052 116.703 114.554 0.162 0.000 2.797 100 T HA 0.144 4.494 4.350 0.000 0.000 0.279 100 T C -0.475 174.514 174.700 0.482 0.000 0.991 100 T CA -0.733 61.519 62.100 0.254 0.000 0.979 100 T CB 0.908 69.873 68.868 0.161 0.000 0.943 100 T HN 0.431 nan 8.240 nan 0.000 0.444 101 D N 2.499 123.234 120.400 0.558 0.000 2.472 101 D HA 0.043 4.683 4.640 0.000 0.000 0.248 101 D C 0.652 177.146 176.300 0.324 0.000 1.174 101 D CA 0.354 54.720 54.000 0.610 0.000 0.883 101 D CB 0.426 41.599 40.800 0.621 0.000 1.149 101 D HN 0.462 nan 8.370 nan 0.000 0.488 102 V N 2.980 123.052 119.914 0.263 0.000 5.827 102 V HA -0.263 3.857 4.120 0.000 0.000 0.194 102 V C 1.714 177.450 176.094 -0.597 0.000 0.697 102 V CA 1.570 63.544 62.300 -0.543 0.000 0.531 102 V CB -2.047 29.363 31.823 -0.687 0.000 0.266 102 V HN 0.819 nan 8.190 nan 0.000 0.447 103 T N -1.705 112.642 114.554 -0.345 0.000 3.086 103 T HA 0.143 4.494 4.350 0.000 0.000 0.250 103 T C 0.876 175.523 174.700 -0.087 0.000 1.074 103 T CA 0.767 62.766 62.100 -0.168 0.000 0.988 103 T CB -0.194 68.713 68.868 0.065 0.000 0.988 103 T HN 0.910 nan 8.240 nan 0.000 0.530 104 F N 2.179 122.027 119.950 -0.169 0.000 2.816 104 F HA 0.476 5.003 4.527 0.000 0.000 0.302 104 F C 0.355 176.140 175.800 -0.024 0.000 1.178 104 F CA -1.996 55.971 58.000 -0.055 0.000 1.421 104 F CB -0.859 38.030 39.000 -0.185 0.000 1.114 104 F HN 0.286 nan 8.300 nan 0.000 0.573 105 I N -2.836 117.594 120.570 -0.234 0.000 2.846 105 I HA 0.453 4.623 4.170 0.000 0.000 0.307 105 I C 0.911 177.045 176.117 0.028 0.000 1.053 105 I CA -0.911 60.312 61.300 -0.129 0.000 1.050 105 I CB 1.909 39.732 38.000 -0.295 0.000 1.239 105 I HN -0.129 nan 8.210 nan 0.000 0.439 106 E N 1.140 121.352 120.200 0.019 0.000 2.130 106 E HA -0.118 4.232 4.350 0.000 0.000 0.196 106 E C 0.064 176.729 176.600 0.107 0.000 0.998 106 E CA 1.425 57.869 56.400 0.072 0.000 0.806 106 E CB 0.081 29.789 29.700 0.013 0.000 0.738 106 E HN 0.648 nan 8.360 nan 0.000 0.459 107 T N 2.366 116.924 114.554 0.007 0.000 3.155 107 T HA 0.250 4.601 4.350 0.000 0.000 0.384 107 T C -2.618 172.008 174.700 -0.123 0.000 1.351 107 T CA -1.601 60.479 62.100 -0.032 0.000 1.198 107 T CB 1.315 70.171 68.868 -0.020 0.000 1.106 107 T HN -0.096 nan 8.240 nan 0.000 0.564 108 P HA 0.277 nan 4.420 nan 0.000 0.272 108 P C -2.595 174.603 177.300 -0.170 0.000 1.223 108 P CA -1.551 61.424 63.100 -0.208 0.000 0.784 108 P CB -0.047 31.581 31.700 -0.120 0.000 0.923 109 P HA -0.078 nan 4.420 nan 0.000 0.265 109 P C 0.276 177.545 177.300 -0.051 0.000 1.187 109 P CA 0.631 63.648 63.100 -0.139 0.000 0.766 109 P CB 0.291 31.923 31.700 -0.113 0.000 0.820 110 A N 2.647 125.435 122.820 -0.053 0.000 2.072 110 A HA 0.426 4.746 4.320 0.000 0.000 0.216 110 A C 1.037 178.589 177.584 -0.054 0.000 1.156 110 A CA 1.621 53.636 52.037 -0.038 0.000 0.701 110 A CB -0.641 18.353 19.000 -0.010 0.000 0.816 110 A HN 0.664 nan 8.150 nan 0.000 0.458 111 G N -3.131 105.582 108.800 -0.144 0.000 2.342 111 G HA2 0.645 4.605 3.960 0.000 0.000 0.297 111 G HA3 0.645 4.605 3.960 0.000 0.000 0.297 111 G C -1.235 173.336 174.900 -0.548 0.000 1.313 111 G CA 0.098 44.980 45.100 -0.364 0.000 0.830 111 G HN 1.290 nan 8.290 nan 0.000 0.506 112 A N -1.054 121.164 122.820 -1.003 0.000 2.609 112 A HA 0.829 5.149 4.320 0.000 0.000 0.291 112 A C -1.554 175.514 177.584 -0.860 0.000 1.096 112 A CA -0.574 50.929 52.037 -0.890 0.000 0.684 112 A CB 1.227 19.647 19.000 -0.967 0.000 1.282 112 A HN 1.059 nan 8.150 nan 0.000 0.412 113 I N 1.159 121.462 120.570 -0.446 0.000 2.410 113 I HA 0.380 4.550 4.170 0.000 0.000 0.286 113 I C -1.272 174.831 176.117 -0.023 0.000 1.009 113 I CA -0.554 60.617 61.300 -0.216 0.000 1.111 113 I CB 1.625 39.559 38.000 -0.111 0.000 1.262 113 I HN 0.517 nan 8.210 nan 0.000 0.443 114 L N 6.791 128.108 121.223 0.156 0.000 2.313 114 L HA 0.810 5.150 4.340 0.000 0.000 0.283 114 L C -0.223 176.809 176.870 0.271 0.000 1.013 114 L CA -0.087 54.930 54.840 0.296 0.000 0.816 114 L CB 1.478 43.899 42.059 0.604 0.000 1.236 114 L HN 0.667 nan 8.230 nan 0.000 0.419 115 A N 4.188 127.111 122.820 0.172 0.000 2.337 115 A HA 0.882 5.202 4.320 0.000 0.000 0.329 115 A C -0.627 176.956 177.584 -0.002 0.000 1.146 115 A CA -0.266 51.853 52.037 0.137 0.000 0.800 115 A CB 1.270 20.345 19.000 0.126 0.000 1.220 115 A HN 0.945 nan 8.150 nan 0.000 0.472 116 A N 2.389 125.216 122.820 0.011 0.000 2.294 116 A HA 0.553 4.873 4.320 0.000 0.000 0.316 116 A C 0.657 178.187 177.584 -0.090 0.000 1.359 116 A CA -0.617 51.348 52.037 -0.120 0.000 0.956 116 A CB 0.213 19.219 19.000 0.011 0.000 1.155 116 A HN 0.717 nan 8.150 nan 0.000 0.544 117 K N 1.672 121.959 120.400 -0.188 0.000 2.056 117 K HA 0.144 4.464 4.320 0.000 0.000 0.205 117 K C 0.166 176.693 176.600 -0.121 0.000 1.035 117 K CA 1.041 57.214 56.287 -0.190 0.000 0.955 117 K CB 0.036 32.322 32.500 -0.358 0.000 0.769 117 K HN 0.750 nan 8.250 nan 0.000 0.447 118 E N 0.752 120.871 120.200 -0.136 0.000 2.224 118 E HA 0.430 4.780 4.350 0.000 0.000 0.265 118 E C -0.959 175.562 176.600 -0.131 0.000 0.878 118 E CA -0.294 56.047 56.400 -0.098 0.000 0.759 118 E CB 1.764 31.422 29.700 -0.071 0.000 1.164 118 E HN 0.011 nan 8.360 nan 0.000 0.414 119 L N 3.359 124.518 121.223 -0.107 0.000 2.341 119 L HA 0.591 4.931 4.340 0.000 0.000 0.267 119 L C -2.293 174.510 176.870 -0.112 0.000 1.009 119 L CA -2.212 52.541 54.840 -0.146 0.000 0.819 119 L CB 1.513 43.520 42.059 -0.087 0.000 1.323 119 L HN 0.321 nan 8.230 nan 0.000 0.425 120 P HA 0.122 nan 4.420 nan 0.000 0.274 120 P C 0.487 177.771 177.300 -0.028 0.000 1.256 120 P CA -0.502 62.556 63.100 -0.070 0.000 0.795 120 P CB 0.680 32.337 31.700 -0.072 0.000 1.038 121 S N -1.499 114.204 115.700 0.004 0.000 2.374 121 S HA -0.086 4.384 4.470 0.000 0.000 0.227 121 S C 0.918 175.523 174.600 0.007 0.000 1.037 121 S CA 1.643 59.847 58.200 0.007 0.000 1.024 121 S CB -0.723 62.485 63.200 0.014 0.000 0.861 121 S HN 0.683 nan 8.310 nan 0.000 0.456 122 T N -1.326 113.241 114.554 0.021 0.000 2.762 122 T HA 0.562 4.912 4.350 0.000 0.000 0.301 122 T C -0.223 174.513 174.700 0.060 0.000 1.299 122 T CA 0.450 62.565 62.100 0.026 0.000 1.005 122 T CB 0.990 69.870 68.868 0.021 0.000 1.377 122 T HN 1.592 nan 8.240 nan 0.000 0.504 123 G N 0.131 108.974 108.800 0.071 0.000 2.728 123 G HA2 0.371 4.331 3.960 0.000 0.000 0.294 123 G HA3 0.371 4.331 3.960 0.000 0.000 0.294 123 G C 0.870 175.858 174.900 0.146 0.000 1.342 123 G CA 0.709 45.889 45.100 0.134 0.000 0.866 123 G HN 2.359 nan 8.290 nan 0.000 0.534 124 G N -1.055 107.901 108.800 0.260 0.000 2.143 124 G HA2 -0.079 3.881 3.960 0.000 0.000 0.248 124 G HA3 -0.079 3.881 3.960 0.000 0.000 0.248 124 G C 0.215 175.310 174.900 0.324 0.000 0.991 124 G CA 1.192 46.422 45.100 0.215 0.000 0.689 124 G HN 1.419 nan 8.290 nan 0.000 0.522 125 D N 0.601 121.166 120.400 0.276 0.000 2.419 125 D HA 0.451 5.092 4.640 0.000 0.000 0.236 125 D C 0.754 177.239 176.300 0.307 0.000 1.165 125 D CA 1.068 55.222 54.000 0.257 0.000 0.882 125 D CB 0.632 41.491 40.800 0.097 0.000 1.201 125 D HN 0.137 nan 8.370 nan 0.000 0.443 126 T N 1.532 116.273 114.554 0.312 0.000 2.841 126 T HA 0.579 4.929 4.350 0.000 0.000 0.283 126 T C -0.463 174.264 174.700 0.045 0.000 1.000 126 T CA -0.654 61.542 62.100 0.160 0.000 0.977 126 T CB 0.944 69.978 68.868 0.277 0.000 0.979 126 T HN 0.023 nan 8.240 nan 0.000 0.446 127 L N 2.125 123.264 121.223 -0.139 0.000 2.342 127 L HA 0.634 4.974 4.340 0.000 0.000 0.271 127 L C -0.758 176.128 176.870 0.027 0.000 1.008 127 L CA -0.657 54.250 54.840 0.112 0.000 0.818 127 L CB 1.480 43.641 42.059 0.170 0.000 1.296 127 L HN 0.565 nan 8.230 nan 0.000 0.427 128 W N 0.783 122.266 121.300 0.306 0.000 2.736 128 W HA 0.580 5.240 4.660 0.000 0.000 0.335 128 W C -0.385 176.328 176.519 0.323 0.000 1.059 128 W CA -0.542 56.974 57.345 0.285 0.000 1.226 128 W CB 2.514 32.050 29.460 0.127 0.000 1.416 128 W HN 0.336 nan 8.180 nan 0.000 0.505 129 T N 1.167 116.009 114.554 0.480 0.000 2.841 129 T HA 0.269 4.620 4.350 0.000 0.000 0.283 129 T C -0.613 174.222 174.700 0.225 0.000 1.000 129 T CA -0.217 62.034 62.100 0.252 0.000 0.977 129 T CB 1.474 70.297 68.868 -0.074 0.000 0.979 129 T HN 0.316 nan 8.240 nan 0.000 0.446 130 S N 2.804 118.615 115.700 0.184 0.000 2.448 130 S HA 0.424 4.894 4.470 0.000 0.000 0.279 130 S C 1.556 176.156 174.600 0.001 0.000 1.195 130 S CA -0.086 58.186 58.200 0.119 0.000 1.051 130 S CB 0.217 63.490 63.200 0.122 0.000 0.948 130 S HN 0.934 nan 8.310 nan 0.000 0.493 131 G N 4.728 113.568 108.800 0.068 0.000 2.448 131 G HA2 -0.045 3.915 3.960 0.000 0.000 0.218 131 G HA3 -0.045 3.915 3.960 0.000 0.000 0.218 131 G C 1.172 176.085 174.900 0.022 0.000 1.135 131 G CA 0.413 45.549 45.100 0.059 0.000 0.784 131 G HN 0.758 nan 8.290 nan 0.000 0.543 132 I N 1.064 121.640 120.570 0.011 0.000 2.233 132 I HA -0.085 4.085 4.170 0.000 0.000 0.243 132 I C 3.245 179.320 176.117 -0.070 0.000 1.093 132 I CA 0.933 62.233 61.300 -0.001 0.000 1.380 132 I CB -0.172 37.824 38.000 -0.006 0.000 1.067 132 I HN 0.220 nan 8.210 nan 0.000 0.413 133 A N 0.760 123.466 122.820 -0.190 0.000 1.933 133 A HA -0.141 4.179 4.320 0.000 0.000 0.218 133 A C 2.514 179.656 177.584 -0.738 0.000 1.175 133 A CA 1.788 53.577 52.037 -0.413 0.000 0.628 133 A CB -0.789 18.000 19.000 -0.353 0.000 0.814 133 A HN 0.432 nan 8.150 nan 0.000 0.444 134 A N -1.391 120.866 122.820 -0.939 0.000 1.902 134 A HA -0.110 4.210 4.320 0.000 0.000 0.217 134 A C 2.151 179.587 177.584 -0.246 0.000 1.181 134 A CA 1.664 53.017 52.037 -1.140 0.000 0.623 134 A CB -0.798 17.789 19.000 -0.690 0.000 0.818 134 A HN 0.790 nan 8.150 nan 0.000 0.443 135 Y N 0.635 120.819 120.300 -0.193 0.000 2.200 135 Y HA -0.143 4.408 4.550 0.001 0.000 0.290 135 Y C 2.251 178.127 175.900 -0.040 0.000 1.137 135 Y CA 1.974 60.047 58.100 -0.045 0.000 1.163 135 Y CB -0.065 38.389 38.460 -0.010 0.000 0.988 135 Y HN 0.307 nan 8.280 nan 0.000 0.518 136 E N 0.460 120.657 120.200 -0.004 0.000 2.153 136 E HA -0.183 4.167 4.350 0.000 0.000 0.194 136 E C 2.257 178.786 176.600 -0.118 0.000 0.988 136 E CA 1.060 57.416 56.400 -0.072 0.000 0.811 136 E CB -0.465 29.214 29.700 -0.036 0.000 0.746 136 E HN 0.598 nan 8.360 nan 0.000 0.466 137 A N 0.875 123.642 122.820 -0.088 0.000 2.168 137 A HA 0.001 4.322 4.320 0.000 0.000 0.215 137 A C 1.337 178.951 177.584 0.050 0.000 1.152 137 A CA 0.156 52.235 52.037 0.070 0.000 0.716 137 A CB -0.303 18.888 19.000 0.318 0.000 0.794 137 A HN 0.088 nan 8.150 nan 0.000 0.465 138 L N 1.430 122.601 121.223 -0.086 0.000 2.439 138 L HA 0.167 4.507 4.340 0.000 0.000 0.269 138 L C 1.123 177.913 176.870 -0.133 0.000 1.179 138 L CA -0.423 54.322 54.840 -0.159 0.000 0.828 138 L CB 0.885 42.822 42.059 -0.203 0.000 1.106 138 L HN 0.410 nan 8.230 nan 0.000 0.467 139 S N 1.380 117.014 115.700 -0.110 0.000 2.589 139 S HA 0.109 4.579 4.470 0.000 0.000 0.265 139 S C 1.187 175.781 174.600 -0.011 0.000 1.342 139 S CA -0.930 57.242 58.200 -0.047 0.000 1.005 139 S CB 1.283 64.464 63.200 -0.033 0.000 0.909 139 S HN 0.347 nan 8.310 nan 0.000 0.555 140 V N 2.188 122.098 119.914 -0.005 0.000 2.332 140 V HA -0.090 4.030 4.120 0.000 0.000 0.248 140 V C -0.640 175.468 176.094 0.024 0.000 1.055 140 V CA 1.926 64.226 62.300 -0.000 0.000 1.038 140 V CB -1.999 29.829 31.823 0.008 0.000 0.651 140 V HN 0.736 nan 8.190 nan 0.000 0.450 141 P HA -0.136 nan 4.420 nan 0.000 0.216 141 P C 1.591 178.888 177.300 -0.004 0.000 1.150 141 P CA 1.498 64.613 63.100 0.026 0.000 0.837 141 P CB -0.104 31.624 31.700 0.048 0.000 0.786 142 F N -0.487 119.392 119.950 -0.117 0.000 2.206 142 F HA -0.046 4.481 4.527 0.000 0.000 0.298 142 F C 2.350 178.086 175.800 -0.107 0.000 1.090 142 F CA 1.235 59.156 58.000 -0.131 0.000 1.323 142 F CB -0.471 38.423 39.000 -0.176 0.000 1.028 142 F HN -0.230 nan 8.300 nan 0.000 0.492 143 R N -0.035 120.480 120.500 0.026 0.000 2.073 143 R HA -0.173 4.167 4.340 0.000 0.000 0.234 143 R C 2.120 178.451 176.300 0.052 0.000 1.134 143 R CA 1.641 57.713 56.100 -0.046 0.000 0.952 143 R CB -0.572 29.625 30.300 -0.172 0.000 0.850 143 R HN 0.398 nan 8.270 nan 0.000 0.433 144 Q N 0.496 120.309 119.800 0.023 0.000 2.124 144 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 144 Q C 2.224 178.207 176.000 -0.028 0.000 0.977 144 Q CA 1.174 56.988 55.803 0.019 0.000 0.850 144 Q CB -0.233 28.508 28.738 0.006 0.000 0.901 144 Q HN 0.220 nan 8.270 nan 0.000 0.429 145 L N 0.706 121.877 121.223 -0.088 0.000 1.994 145 L HA -0.158 4.182 4.340 0.000 0.000 0.208 145 L C 1.971 178.779 176.870 -0.102 0.000 1.071 145 L CA 1.687 56.441 54.840 -0.143 0.000 0.745 145 L CB -0.325 41.550 42.059 -0.307 0.000 0.892 145 L HN 0.148 nan 8.230 nan 0.000 0.431 146 L N -0.822 120.363 121.223 -0.063 0.000 2.217 146 L HA -0.004 4.336 4.340 0.000 0.000 0.211 146 L C 0.992 177.818 176.870 -0.073 0.000 1.107 146 L CA 0.059 54.886 54.840 -0.021 0.000 0.783 146 L CB -0.585 41.517 42.059 0.072 0.000 0.919 146 L HN 0.099 nan 8.230 nan 0.000 0.442 147 S N 0.280 115.921 115.700 -0.099 0.000 2.498 147 S HA 0.355 4.825 4.470 0.000 0.000 0.281 147 S C 1.073 175.405 174.600 -0.448 0.000 1.265 147 S CA 0.525 58.488 58.200 -0.395 0.000 1.071 147 S CB 0.911 63.997 63.200 -0.190 0.000 0.894 147 S HN 0.572 nan 8.310 nan 0.000 0.491 148 G N 2.517 110.911 108.800 -0.676 0.000 2.279 148 G HA2 -0.196 3.764 3.960 0.000 0.000 0.223 148 G HA3 -0.196 3.764 3.960 0.000 0.000 0.223 148 G C 0.072 174.920 174.900 -0.086 0.000 1.015 148 G CA -0.463 44.491 45.100 -0.244 0.000 0.621 148 G HN 0.569 nan 8.290 nan 0.000 0.506 149 L N 0.769 121.938 121.223 -0.090 0.000 2.464 149 L HA 0.581 4.922 4.340 0.000 0.000 0.264 149 L C 1.065 177.957 176.870 0.038 0.000 1.199 149 L CA -0.206 54.626 54.840 -0.014 0.000 0.818 149 L CB 0.487 42.538 42.059 -0.013 0.000 1.102 149 L HN 0.216 nan 8.230 nan 0.000 0.473 150 R N 0.880 121.423 120.500 0.071 0.000 2.740 150 R HA 0.777 5.117 4.340 0.000 0.000 0.282 150 R C -1.097 175.287 176.300 0.141 0.000 0.969 150 R CA -0.681 55.493 56.100 0.123 0.000 0.918 150 R CB 2.045 32.409 30.300 0.106 0.000 1.175 150 R HN 0.707 nan 8.270 nan 0.000 0.464 151 A N 1.363 124.317 122.820 0.223 0.000 2.374 151 A HA 0.373 4.693 4.320 0.000 0.000 0.317 151 A C -0.993 176.773 177.584 0.304 0.000 1.094 151 A CA -0.681 51.485 52.037 0.215 0.000 0.765 151 A CB 1.497 20.617 19.000 0.201 0.000 1.268 151 A HN 0.786 nan 8.150 nan 0.000 0.438 152 E N 1.506 121.829 120.200 0.206 0.000 2.259 152 E HA 0.314 4.664 4.350 0.000 0.000 0.281 152 E C -0.985 175.765 176.600 0.249 0.000 1.027 152 E CA -0.333 56.207 56.400 0.233 0.000 0.838 152 E CB 0.456 30.244 29.700 0.146 0.000 1.066 152 E HN 0.755 nan 8.360 nan 0.000 0.401 153 H N 3.624 122.820 119.070 0.210 0.000 2.505 153 H HA 0.189 4.745 4.556 0.000 0.000 0.338 153 H C -1.057 174.437 175.328 0.277 0.000 1.057 153 H CA -0.848 55.380 56.048 0.299 0.000 1.202 153 H CB 1.567 31.557 29.762 0.380 0.000 1.466 153 H HN 0.486 nan 8.280 nan 0.000 0.499 154 D N 3.449 124.080 120.400 0.384 0.000 2.414 154 D HA -0.019 4.621 4.640 0.000 0.000 0.232 154 D C 0.778 177.262 176.300 0.306 0.000 1.070 154 D CA -0.502 53.677 54.000 0.298 0.000 0.839 154 D CB 0.864 41.797 40.800 0.222 0.000 1.079 154 D HN 0.410 nan 8.370 nan 0.000 0.521 155 F N 4.883 124.809 119.950 -0.040 0.000 2.147 155 F HA -0.199 4.328 4.527 0.000 0.000 0.301 155 F C 1.583 177.327 175.800 -0.093 0.000 1.084 155 F CA 1.572 59.196 58.000 -0.625 0.000 1.268 155 F CB 0.135 38.408 39.000 -1.211 0.000 1.009 155 F HN 0.313 nan 8.300 nan 0.000 0.486 156 R N 0.250 120.648 120.500 -0.171 0.000 2.339 156 R HA -0.060 4.280 4.340 0.000 0.000 0.199 156 R C 2.056 178.384 176.300 0.048 0.000 1.018 156 R CA 0.601 56.651 56.100 -0.083 0.000 1.036 156 R CB -0.294 30.125 30.300 0.199 0.000 0.899 156 R HN 0.365 nan 8.270 nan 0.000 0.473 157 K N -0.119 120.361 120.400 0.133 0.000 2.186 157 K HA 0.047 4.368 4.320 0.000 0.000 0.202 157 K C 0.976 177.586 176.600 0.016 0.000 1.052 157 K CA 0.962 57.318 56.287 0.114 0.000 0.965 157 K CB 0.351 32.944 32.500 0.155 0.000 0.746 157 K HN -0.020 nan 8.250 nan 0.000 0.457 158 S N -0.424 115.305 115.700 0.048 0.000 2.559 158 S HA 0.216 4.686 4.470 0.000 0.000 0.226 158 S C -0.527 173.871 174.600 -0.336 0.000 1.000 158 S CA -0.369 57.723 58.200 -0.180 0.000 0.948 158 S CB 0.418 63.377 63.200 -0.403 0.000 0.870 158 S HN 0.132 nan 8.310 nan 0.000 0.497 159 F N 1.812 121.600 119.950 -0.270 0.000 2.566 159 F HA 0.385 4.912 4.527 0.000 0.000 0.347 159 F C -2.949 172.708 175.800 -0.237 0.000 1.515 159 F CA -2.269 55.509 58.000 -0.369 0.000 1.103 159 F CB 0.656 39.026 39.000 -1.050 0.000 1.385 159 F HN -0.109 nan 8.300 nan 0.000 0.560 160 P HA 0.038 nan 4.420 nan 0.000 0.268 160 P C 0.838 177.968 177.300 -0.283 0.000 1.205 160 P CA 0.107 63.191 63.100 -0.026 0.000 0.771 160 P CB 0.715 32.457 31.700 0.069 0.000 0.858 161 E N 2.510 122.337 120.200 -0.622 0.000 2.110 161 E HA -0.282 4.068 4.350 0.000 0.000 0.193 161 E C 1.467 177.730 176.600 -0.562 0.000 0.988 161 E CA 1.293 56.893 56.400 -1.333 0.000 0.804 161 E CB -1.140 27.480 29.700 -1.800 0.000 0.745 161 E HN 0.605 nan 8.360 nan 0.000 0.458 162 Y N 1.872 122.002 120.300 -0.284 0.000 2.538 162 Y HA -0.098 4.452 4.550 0.000 0.000 0.287 162 Y C 1.888 177.699 175.900 -0.148 0.000 1.157 162 Y CA 1.335 59.329 58.100 -0.177 0.000 1.338 162 Y CB -0.196 38.188 38.460 -0.127 0.000 0.970 162 Y HN -0.067 nan 8.280 nan 0.000 0.564 163 K N -1.155 118.709 120.400 -0.892 0.000 2.352 163 K HA 0.057 4.377 4.320 0.000 0.000 0.194 163 K C -0.290 175.970 176.600 -0.568 0.000 1.038 163 K CA 0.203 56.018 56.287 -0.786 0.000 1.023 163 K CB 0.103 32.119 32.500 -0.807 0.000 0.840 163 K HN 0.410 nan 8.250 nan 0.000 0.519 164 Y N -0.130 119.939 120.300 -0.385 0.000 2.716 164 Y HA 0.316 4.866 4.550 0.000 0.000 0.260 164 Y C 1.109 176.945 175.900 -0.106 0.000 1.141 164 Y CA -0.644 57.346 58.100 -0.182 0.000 1.168 164 Y CB 0.534 38.951 38.460 -0.072 0.000 1.189 164 Y HN -0.068 nan 8.280 nan 0.000 0.549 165 R N 0.441 120.923 120.500 -0.030 0.000 1.634 165 R HA 0.203 4.544 4.340 0.000 0.000 0.119 165 R C 1.431 177.740 176.300 0.016 0.000 1.930 165 R CA 0.725 56.846 56.100 0.035 0.000 1.862 165 R CB 0.213 30.456 30.300 -0.095 0.000 1.272 165 R HN 0.080 nan 8.270 nan 0.000 0.535 166 K N -1.701 118.680 120.400 -0.032 0.000 11.155 166 K HA -0.234 4.086 4.320 0.000 0.000 0.529 166 K C -0.494 176.109 176.600 0.005 0.000 0.388 166 K CA 2.326 58.599 56.287 -0.022 0.000 1.934 166 K CB -1.743 30.739 32.500 -0.030 0.000 0.783 166 K HN 0.516 nan 8.250 nan 0.000 1.245 167 T N 1.344 115.919 114.554 0.035 0.000 2.882 167 T HA 0.086 4.436 4.350 0.000 0.000 0.287 167 T C 0.918 175.671 174.700 0.089 0.000 1.014 167 T CA -0.355 61.777 62.100 0.054 0.000 1.049 167 T CB 1.596 70.500 68.868 0.061 0.000 1.001 167 T HN 0.294 nan 8.240 nan 0.000 0.525 168 E N 1.044 121.292 120.200 0.080 0.000 2.072 168 E HA -0.116 4.234 4.350 0.000 0.000 0.190 168 E C 1.893 178.568 176.600 0.124 0.000 0.982 168 E CA 1.132 57.593 56.400 0.101 0.000 0.803 168 E CB 0.094 29.836 29.700 0.071 0.000 0.755 168 E HN 0.540 nan 8.360 nan 0.000 0.453 169 E N 0.937 121.199 120.200 0.102 0.000 2.017 169 E HA -0.186 4.165 4.350 0.000 0.000 0.193 169 E C 2.087 178.772 176.600 0.141 0.000 0.997 169 E CA 0.912 57.373 56.400 0.102 0.000 0.804 169 E CB -0.391 29.358 29.700 0.083 0.000 0.757 169 E HN 0.413 nan 8.360 nan 0.000 0.448 170 E N 0.045 120.341 120.200 0.160 0.000 2.035 170 E HA -0.271 4.079 4.350 0.000 0.000 0.204 170 E C 2.167 178.948 176.600 0.302 0.000 1.025 170 E CA 1.736 58.270 56.400 0.223 0.000 0.835 170 E CB -0.392 29.423 29.700 0.192 0.000 0.764 170 E HN 0.291 nan 8.360 nan 0.000 0.457 171 H N 0.720 119.894 119.070 0.174 0.000 2.321 171 H HA -0.200 4.356 4.556 0.000 0.000 0.295 171 H C 2.171 177.677 175.328 0.297 0.000 1.102 171 H CA 2.357 58.525 56.048 0.200 0.000 1.266 171 H CB -0.075 29.750 29.762 0.104 0.000 1.363 171 H HN 0.106 nan 8.280 nan 0.000 0.492 172 Q N 0.917 120.798 119.800 0.135 0.000 1.990 172 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 172 Q C 2.581 178.618 176.000 0.061 0.000 0.980 172 Q CA 1.826 57.659 55.803 0.050 0.000 0.832 172 Q CB -0.413 28.372 28.738 0.078 0.000 0.897 172 Q HN 0.552 nan 8.270 nan 0.000 0.427 173 R N -0.708 119.854 120.500 0.104 0.000 2.200 173 R HA -0.180 4.161 4.340 0.000 0.000 0.234 173 R C 2.010 178.361 176.300 0.085 0.000 1.127 173 R CA 1.626 57.774 56.100 0.080 0.000 0.989 173 R CB -0.542 29.822 30.300 0.107 0.000 0.869 173 R HN 0.424 nan 8.270 nan 0.000 0.459 174 W N 1.132 122.424 121.300 -0.014 0.000 2.409 174 W HA -0.083 4.577 4.660 0.000 0.000 0.299 174 W C 2.247 178.719 176.519 -0.078 0.000 1.203 174 W CA 1.362 58.693 57.345 -0.024 0.000 1.298 174 W CB -0.169 29.319 29.460 0.046 0.000 1.127 174 W HN -0.042 nan 8.180 nan 0.000 0.528 175 R N 0.878 121.289 120.500 -0.148 0.000 2.091 175 R HA -0.199 4.141 4.340 0.000 0.000 0.238 175 R C 1.923 177.987 176.300 -0.394 0.000 1.136 175 R CA 2.182 58.058 56.100 -0.373 0.000 0.959 175 R CB -0.634 29.593 30.300 -0.122 0.000 0.856 175 R HN 0.283 nan 8.270 nan 0.000 0.437 176 E N 0.114 120.162 120.200 -0.254 0.000 2.085 176 E HA -0.217 4.133 4.350 0.000 0.000 0.194 176 E C 1.988 178.388 176.600 -0.333 0.000 0.994 176 E CA 1.325 57.588 56.400 -0.228 0.000 0.801 176 E CB -0.147 29.469 29.700 -0.140 0.000 0.743 176 E HN 0.519 nan 8.360 nan 0.000 0.453 177 A N 1.064 123.617 122.820 -0.446 0.000 1.877 177 A HA -0.143 4.177 4.320 0.000 0.000 0.216 177 A C 2.561 179.665 177.584 -0.800 0.000 1.186 177 A CA 1.259 52.926 52.037 -0.616 0.000 0.620 177 A CB -0.771 17.812 19.000 -0.695 0.000 0.822 177 A HN 0.110 nan 8.150 nan 0.000 0.443 178 V N 0.137 119.528 119.914 -0.871 0.000 2.252 178 V HA -0.329 3.792 4.120 0.000 0.000 0.249 178 V C 3.076 178.904 176.094 -0.444 0.000 1.056 178 V CA 2.209 64.083 62.300 -0.710 0.000 1.022 178 V CB -1.440 29.892 31.823 -0.818 0.000 0.641 178 V HN 0.631 nan 8.190 nan 0.000 0.445 179 A N -0.355 122.245 122.820 -0.367 0.000 1.948 179 A HA -0.283 4.037 4.320 0.000 0.000 0.220 179 A C 2.170 179.627 177.584 -0.212 0.000 1.177 179 A CA 2.368 54.265 52.037 -0.233 0.000 0.636 179 A CB -0.471 18.416 19.000 -0.188 0.000 0.815 179 A HN 0.456 nan 8.150 nan 0.000 0.449 180 K N 0.060 120.301 120.400 -0.265 0.000 2.487 180 K HA 0.060 4.381 4.320 0.000 0.000 0.192 180 K C -0.585 175.882 176.600 -0.222 0.000 1.027 180 K CA 0.329 56.484 56.287 -0.219 0.000 1.054 180 K CB 0.071 32.435 32.500 -0.227 0.000 0.824 180 K HN 0.455 nan 8.250 nan 0.000 0.510 181 N N 1.291 119.819 118.700 -0.286 0.000 2.716 181 N HA 0.174 4.914 4.740 0.000 0.000 0.245 181 N C -2.957 172.473 175.510 -0.134 0.000 1.495 181 N CA -0.949 51.976 53.050 -0.208 0.000 0.759 181 N CB 1.768 40.022 38.487 -0.390 0.000 1.261 181 N HN 0.096 nan 8.380 nan 0.000 0.515 182 P HA 0.432 nan 4.420 nan 0.000 0.278 182 P C -2.739 174.593 177.300 0.053 0.000 1.266 182 P CA -1.385 61.706 63.100 -0.016 0.000 0.807 182 P CB 0.295 31.977 31.700 -0.029 0.000 1.094 183 P HA 0.098 nan 4.420 nan 0.000 0.265 183 P C -0.390 176.956 177.300 0.076 0.000 1.187 183 P CA 0.652 63.820 63.100 0.114 0.000 0.766 183 P CB 0.146 31.911 31.700 0.108 0.000 0.820 184 L N 0.144 121.415 121.223 0.080 0.000 2.510 184 L HA 0.675 5.015 4.340 0.000 0.000 0.252 184 L C -1.608 175.240 176.870 -0.036 0.000 1.091 184 L CA -1.286 53.544 54.840 -0.018 0.000 0.888 184 L CB 1.293 43.290 42.059 -0.104 0.000 1.507 184 L HN 0.052 nan 8.230 nan 0.000 0.407 185 L N 0.622 121.761 121.223 -0.140 0.000 2.334 185 L HA 0.674 5.015 4.340 0.000 0.000 0.273 185 L C -0.903 175.804 176.870 -0.272 0.000 1.013 185 L CA -0.658 54.139 54.840 -0.072 0.000 0.816 185 L CB 1.681 43.751 42.059 0.018 0.000 1.278 185 L HN 0.551 nan 8.230 nan 0.000 0.431 186 H N 0.384 119.562 119.070 0.180 0.000 2.895 186 H HA 0.365 4.922 4.556 0.000 0.000 0.373 186 H C -2.535 172.942 175.328 0.249 0.000 1.174 186 H CA -2.068 54.082 56.048 0.169 0.000 1.144 186 H CB 2.414 32.235 29.762 0.098 0.000 1.793 186 H HN 0.250 nan 8.280 nan 0.000 0.551 187 P HA -0.043 nan 4.420 nan 0.000 0.266 187 P C 1.059 178.542 177.300 0.305 0.000 1.195 187 P CA 0.067 63.313 63.100 0.244 0.000 0.768 187 P CB 1.084 32.896 31.700 0.186 0.000 0.838 188 V N 3.027 123.058 119.914 0.196 0.000 2.548 188 V HA -0.081 4.039 4.120 0.000 0.000 0.249 188 V C 0.956 177.168 176.094 0.196 0.000 1.055 188 V CA 1.410 63.835 62.300 0.208 0.000 1.065 188 V CB 0.025 31.918 31.823 0.117 0.000 0.681 188 V HN 0.306 nan 8.190 nan 0.000 0.462 189 V N 1.464 121.422 119.914 0.073 0.000 2.350 189 V HA 0.389 4.509 4.120 0.000 0.000 0.285 189 V C 0.080 176.202 176.094 0.047 0.000 1.014 189 V CA -0.621 61.696 62.300 0.028 0.000 0.831 189 V CB 1.395 33.152 31.823 -0.109 0.000 1.000 189 V HN 0.350 nan 8.190 nan 0.000 0.433 190 R N 3.005 123.518 120.500 0.021 0.000 2.368 190 R HA 0.516 4.856 4.340 0.000 0.000 0.302 190 R C -0.328 175.845 176.300 -0.210 0.000 1.002 190 R CA -0.327 55.678 56.100 -0.159 0.000 0.929 190 R CB 1.200 31.220 30.300 -0.467 0.000 1.073 190 R HN 0.668 nan 8.270 nan 0.000 0.464 191 T N 4.020 118.374 114.554 -0.333 0.000 2.780 191 T HA 0.063 4.413 4.350 0.000 0.000 0.294 191 T C -0.305 174.118 174.700 -0.463 0.000 0.949 191 T CA -0.322 61.576 62.100 -0.336 0.000 1.074 191 T CB 0.372 69.048 68.868 -0.319 0.000 0.910 191 T HN 0.424 nan 8.240 nan 0.000 0.501 192 H N 5.149 124.040 119.070 -0.299 0.000 2.929 192 H HA 0.085 4.641 4.556 0.000 0.000 0.317 192 H C -1.820 173.393 175.328 -0.191 0.000 1.031 192 H CA -1.803 54.098 56.048 -0.245 0.000 1.466 192 H CB 1.322 30.998 29.762 -0.143 0.000 1.482 192 H HN 0.340 nan 8.280 nan 0.000 0.561 193 P HA -0.164 nan 4.420 nan 0.000 0.218 193 P C 1.152 178.562 177.300 0.184 0.000 1.146 193 P CA 0.788 63.897 63.100 0.015 0.000 0.813 193 P CB 0.521 32.192 31.700 -0.048 0.000 0.778 194 V N -0.883 119.245 119.914 0.356 0.000 2.721 194 V HA -0.057 4.063 4.120 0.000 0.000 0.236 194 V C 2.333 178.517 176.094 0.149 0.000 1.116 194 V CA 1.722 64.186 62.300 0.274 0.000 1.148 194 V CB -1.128 30.876 31.823 0.302 0.000 0.886 194 V HN 0.149 nan 8.190 nan 0.000 0.490 195 S N 0.605 116.350 115.700 0.075 0.000 2.461 195 S HA 0.146 4.617 4.470 0.000 0.000 0.228 195 S C 1.802 176.391 174.600 -0.019 0.000 1.005 195 S CA 0.969 59.117 58.200 -0.087 0.000 0.942 195 S CB 0.181 63.200 63.200 -0.303 0.000 0.776 195 S HN 1.302 nan 8.310 nan 0.000 0.514 196 G N 1.191 110.023 108.800 0.052 0.000 2.168 196 G HA2 -0.296 3.664 3.960 0.000 0.000 0.263 196 G HA3 -0.296 3.664 3.960 0.000 0.000 0.263 196 G C -0.035 174.854 174.900 -0.019 0.000 0.977 196 G CA 0.431 45.546 45.100 0.024 0.000 0.659 196 G HN 0.593 nan 8.290 nan 0.000 0.533 197 K N 0.758 121.141 120.400 -0.028 0.000 2.298 197 K HA 0.332 4.652 4.320 0.000 0.000 0.280 197 K C 0.511 177.053 176.600 -0.096 0.000 1.032 197 K CA -0.348 55.904 56.287 -0.059 0.000 0.958 197 K CB 0.486 32.941 32.500 -0.076 0.000 0.978 197 K HN 0.162 nan 8.250 nan 0.000 0.472 198 Q N 1.244 120.931 119.800 -0.189 0.000 2.288 198 Q HA 0.408 4.749 4.340 0.000 0.000 0.254 198 Q C -0.624 175.111 176.000 -0.442 0.000 0.932 198 Q CA -0.157 55.409 55.803 -0.394 0.000 0.902 198 Q CB 1.764 30.062 28.738 -0.733 0.000 1.203 198 Q HN 0.681 nan 8.270 nan 0.000 0.415 199 A N 2.654 125.296 122.820 -0.297 0.000 2.515 199 A HA 0.573 4.893 4.320 0.000 0.000 0.298 199 A C -0.845 176.774 177.584 0.058 0.000 1.059 199 A CA -0.755 51.236 52.037 -0.077 0.000 0.698 199 A CB 1.094 20.112 19.000 0.029 0.000 1.289 199 A HN 0.667 nan 8.150 nan 0.000 0.404 200 L N 1.059 122.389 121.223 0.178 0.000 2.453 200 L HA 0.209 4.549 4.340 0.000 0.000 0.272 200 L C -0.347 176.706 176.870 0.305 0.000 1.182 200 L CA 0.384 55.366 54.840 0.237 0.000 0.858 200 L CB 0.336 42.520 42.059 0.210 0.000 1.120 200 L HN 0.745 nan 8.230 nan 0.000 0.474 201 F N 4.832 124.861 119.950 0.133 0.000 2.623 201 F HA 0.352 4.879 4.527 0.000 0.000 0.361 201 F C -0.323 175.639 175.800 0.270 0.000 1.469 201 F CA -0.723 57.373 58.000 0.160 0.000 1.126 201 F CB 0.620 39.676 39.000 0.092 0.000 1.221 201 F HN 0.090 nan 8.300 nan 0.000 0.536 202 V N 0.452 120.433 119.914 0.112 0.000 2.960 202 V HA 0.795 4.915 4.120 0.000 0.000 0.315 202 V C -1.147 175.039 176.094 0.153 0.000 1.087 202 V CA -0.833 61.551 62.300 0.140 0.000 0.982 202 V CB 2.001 33.946 31.823 0.204 0.000 1.039 202 V HN 0.512 nan 8.190 nan 0.000 0.437 203 N N -0.988 117.816 118.700 0.173 0.000 2.431 203 N HA 0.278 5.018 4.740 0.000 0.000 0.275 203 N C 0.073 175.490 175.510 -0.155 0.000 1.091 203 N CA -0.362 52.733 53.050 0.076 0.000 0.922 203 N CB 1.964 40.492 38.487 0.067 0.000 1.666 203 N HN 0.797 nan 8.380 nan 0.000 0.484 204 E N 1.501 121.326 120.200 -0.626 0.000 2.267 204 E HA -0.117 4.233 4.350 0.000 0.000 0.197 204 E C 1.530 177.834 176.600 -0.492 0.000 0.998 204 E CA 1.591 57.330 56.400 -1.101 0.000 0.830 204 E CB -0.369 28.687 29.700 -1.074 0.000 0.751 204 E HN 0.806 nan 8.360 nan 0.000 0.491 205 G N -0.449 108.122 108.800 -0.381 0.000 2.402 205 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 205 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 205 G C 0.930 175.448 174.900 -0.638 0.000 1.162 205 G CA 0.627 45.372 45.100 -0.591 0.000 0.777 205 G HN 0.271 nan 8.290 nan 0.000 0.539 206 F N -0.012 119.987 119.950 0.082 0.000 2.831 206 F HA 0.302 4.829 4.527 0.000 0.000 0.334 206 F C 0.777 176.594 175.800 0.028 0.000 1.071 206 F CA -0.633 57.456 58.000 0.149 0.000 1.172 206 F CB 0.000 39.219 39.000 0.364 0.000 1.054 206 F HN -0.236 nan 8.300 nan 0.000 0.572 207 T N 1.201 115.789 114.554 0.055 0.000 2.737 207 T HA 0.213 4.563 4.350 0.000 0.000 0.296 207 T C 1.376 176.170 174.700 0.156 0.000 0.922 207 T CA 0.462 62.525 62.100 -0.062 0.000 1.079 207 T CB 1.053 69.916 68.868 -0.010 0.000 0.892 207 T HN 0.335 nan 8.240 nan 0.000 0.514 208 T N 1.567 116.189 114.554 0.114 0.000 3.039 208 T HA 0.234 4.585 4.350 0.000 0.000 0.250 208 T C 0.740 175.507 174.700 0.113 0.000 1.052 208 T CA -0.229 61.955 62.100 0.140 0.000 1.125 208 T CB 0.478 69.423 68.868 0.129 0.000 0.908 208 T HN 0.584 nan 8.240 nan 0.000 0.473 209 R N -0.431 120.119 120.500 0.083 0.000 2.753 209 R HA 0.477 4.817 4.340 0.000 0.000 0.272 209 R C -2.077 174.255 176.300 0.054 0.000 1.034 209 R CA -0.849 55.285 56.100 0.056 0.000 0.869 209 R CB 0.932 31.266 30.300 0.057 0.000 1.264 209 R HN 0.211 nan 8.270 nan 0.000 0.481 210 I N 4.773 125.363 120.570 0.032 0.000 2.291 210 I HA 0.114 4.284 4.170 0.000 0.000 0.292 210 I C 1.775 177.915 176.117 0.037 0.000 1.064 210 I CA -0.486 60.837 61.300 0.039 0.000 1.269 210 I CB 1.757 39.766 38.000 0.015 0.000 1.418 210 I HN 0.605 nan 8.210 nan 0.000 0.485 211 V N 1.554 121.499 119.914 0.052 0.000 2.913 211 V HA -0.115 4.005 4.120 0.000 0.000 0.260 211 V C 1.092 177.204 176.094 0.030 0.000 1.098 211 V CA 1.319 63.645 62.300 0.044 0.000 1.121 211 V CB -0.473 31.383 31.823 0.054 0.000 0.714 211 V HN 0.668 nan 8.190 nan 0.000 0.487 212 D N 1.118 121.533 120.400 0.026 0.000 2.328 212 D HA 0.202 4.842 4.640 0.000 0.000 0.226 212 D C 0.731 177.030 176.300 -0.001 0.000 1.066 212 D CA 0.974 54.982 54.000 0.014 0.000 0.861 212 D CB 0.958 41.767 40.800 0.014 0.000 0.912 212 D HN 0.670 nan 8.370 nan 0.000 0.521 213 V N -2.452 117.460 119.914 -0.003 0.000 3.156 213 V HA 0.597 4.718 4.120 0.000 0.000 0.311 213 V C 0.346 176.435 176.094 -0.007 0.000 1.208 213 V CA -1.118 61.173 62.300 -0.016 0.000 1.063 213 V CB 1.454 33.258 31.823 -0.031 0.000 1.098 213 V HN 0.014 nan 8.190 nan 0.000 0.452 214 S N -0.805 114.888 115.700 -0.011 0.000 2.600 214 S HA 0.204 4.674 4.470 0.000 0.000 0.265 214 S C 1.009 175.609 174.600 0.000 0.000 1.325 214 S CA 0.712 58.910 58.200 -0.004 0.000 1.002 214 S CB 0.804 64.000 63.200 -0.007 0.000 0.921 214 S HN 1.097 nan 8.310 nan 0.000 0.554 215 E N 1.021 121.225 120.200 0.007 0.000 2.038 215 E HA -0.223 4.127 4.350 0.000 0.000 0.195 215 E C 1.453 178.058 176.600 0.009 0.000 1.000 215 E CA 1.240 57.647 56.400 0.013 0.000 0.803 215 E CB -0.100 29.611 29.700 0.018 0.000 0.750 215 E HN 0.547 nan 8.360 nan 0.000 0.448 216 K N 0.607 121.011 120.400 0.006 0.000 2.097 216 K HA -0.123 4.197 4.320 0.000 0.000 0.205 216 K C 2.029 178.627 176.600 -0.003 0.000 1.050 216 K CA 1.217 57.506 56.287 0.005 0.000 0.938 216 K CB -0.216 32.286 32.500 0.003 0.000 0.718 216 K HN 0.323 nan 8.250 nan 0.000 0.442 217 E N 0.387 120.581 120.200 -0.011 0.000 2.077 217 E HA -0.135 4.215 4.350 0.000 0.000 0.193 217 E C 2.075 178.661 176.600 -0.024 0.000 0.989 217 E CA 1.161 57.546 56.400 -0.024 0.000 0.800 217 E CB -0.040 29.639 29.700 -0.034 0.000 0.746 217 E HN 0.147 nan 8.360 nan 0.000 0.452 218 S N 0.540 116.229 115.700 -0.017 0.000 2.356 218 S HA -0.221 4.249 4.470 0.000 0.000 0.223 218 S C 1.826 176.407 174.600 -0.032 0.000 1.032 218 S CA 1.382 59.569 58.200 -0.022 0.000 1.005 218 S CB -0.121 63.077 63.200 -0.005 0.000 0.867 218 S HN 0.213 nan 8.310 nan 0.000 0.449 219 E N 0.592 120.785 120.200 -0.011 0.000 2.085 219 E HA -0.152 4.198 4.350 0.000 0.000 0.194 219 E C 2.364 178.960 176.600 -0.006 0.000 0.994 219 E CA 1.192 57.590 56.400 -0.004 0.000 0.801 219 E CB -0.331 29.380 29.700 0.018 0.000 0.743 219 E HN 0.641 nan 8.360 nan 0.000 0.453 220 A N 0.926 123.750 122.820 0.006 0.000 1.898 220 A HA -0.139 4.182 4.320 0.000 0.000 0.216 220 A C 2.176 179.793 177.584 0.055 0.000 1.181 220 A CA 0.968 53.023 52.037 0.030 0.000 0.620 220 A CB -0.545 18.466 19.000 0.019 0.000 0.819 220 A HN 0.119 nan 8.150 nan 0.000 0.442 221 L N -0.682 120.554 121.223 0.022 0.000 2.027 221 L HA -0.151 4.190 4.340 0.000 0.000 0.206 221 L C 2.601 179.472 176.870 0.001 0.000 1.074 221 L CA 1.082 55.961 54.840 0.064 0.000 0.745 221 L CB -0.567 41.493 42.059 0.003 0.000 0.898 221 L HN 0.364 nan 8.230 nan 0.000 0.433 222 L N -0.354 120.755 121.223 -0.190 0.000 2.083 222 L HA -0.193 4.147 4.340 0.000 0.000 0.209 222 L C 3.111 179.606 176.870 -0.625 0.000 1.083 222 L CA 1.310 55.782 54.840 -0.612 0.000 0.752 222 L CB -0.920 40.718 42.059 -0.702 0.000 0.899 222 L HN 0.381 nan 8.230 nan 0.000 0.433 223 S N 0.236 115.812 115.700 -0.206 0.000 2.370 223 S HA -0.289 4.181 4.470 0.000 0.000 0.226 223 S C 1.927 176.555 174.600 0.047 0.000 1.033 223 S CA 1.806 59.998 58.200 -0.014 0.000 1.011 223 S CB -0.642 62.594 63.200 0.060 0.000 0.852 223 S HN 0.328 nan 8.310 nan 0.000 0.457 224 F N 1.880 121.805 119.950 -0.042 0.000 2.075 224 F HA -0.007 4.521 4.527 0.000 0.000 0.297 224 F C 1.910 177.731 175.800 0.035 0.000 1.113 224 F CA 1.270 59.275 58.000 0.008 0.000 1.218 224 F CB -0.464 38.555 39.000 0.033 0.000 0.984 224 F HN 0.211 nan 8.300 nan 0.000 0.472 225 L N -0.914 120.182 121.223 -0.213 0.000 2.046 225 L HA -0.226 4.114 4.340 0.000 0.000 0.208 225 L C 2.497 179.347 176.870 -0.033 0.000 1.077 225 L CA 0.948 55.658 54.840 -0.216 0.000 0.747 225 L CB -0.911 41.113 42.059 -0.059 0.000 0.896 225 L HN 0.102 nan 8.230 nan 0.000 0.432 226 F N 0.251 120.164 119.950 -0.062 0.000 2.269 226 F HA -0.142 4.385 4.527 0.000 0.000 0.301 226 F C 2.466 178.197 175.800 -0.116 0.000 1.082 226 F CA 0.760 58.727 58.000 -0.055 0.000 1.360 226 F CB -1.190 37.817 39.000 0.011 0.000 1.041 226 F HN 0.039 nan 8.300 nan 0.000 0.512 227 A N -1.163 121.678 122.820 0.035 0.000 1.911 227 A HA -0.117 4.203 4.320 0.000 0.000 0.212 227 A C 2.007 179.502 177.584 -0.149 0.000 1.189 227 A CA 1.096 53.101 52.037 -0.053 0.000 0.639 227 A CB -1.036 17.945 19.000 -0.032 0.000 0.839 227 A HN 0.383 nan 8.150 nan 0.000 0.449 228 H N 1.263 120.095 119.070 -0.396 0.000 2.319 228 H HA -0.172 4.384 4.556 0.000 0.000 0.297 228 H C 1.647 176.932 175.328 -0.072 0.000 1.097 228 H CA 2.218 58.044 56.048 -0.369 0.000 1.285 228 H CB -0.361 28.958 29.762 -0.737 0.000 1.368 228 H HN 0.520 nan 8.280 nan 0.000 0.495 229 I N -0.550 119.924 120.570 -0.160 0.000 3.176 229 I HA -0.025 4.145 4.170 0.000 0.000 0.275 229 I C 1.828 177.701 176.117 -0.405 0.000 1.298 229 I CA 1.475 62.656 61.300 -0.198 0.000 1.445 229 I CB -0.887 37.005 38.000 -0.180 0.000 1.075 229 I HN 0.353 nan 8.210 nan 0.000 0.482 230 T N -2.302 111.976 114.554 -0.460 0.000 3.107 230 T HA 0.107 4.458 4.350 0.000 0.000 0.249 230 T C 0.837 175.324 174.700 -0.355 0.000 1.096 230 T CA -0.392 61.369 62.100 -0.564 0.000 1.012 230 T CB -0.445 68.198 68.868 -0.376 0.000 0.977 230 T HN 0.421 nan 8.240 nan 0.000 0.527 231 K N 2.317 122.492 120.400 -0.375 0.000 2.472 231 K HA 0.107 4.427 4.320 0.000 0.000 0.280 231 K C -1.826 174.499 176.600 -0.459 0.000 1.028 231 K CA -1.522 54.457 56.287 -0.513 0.000 1.045 231 K CB 0.708 32.617 32.500 -0.985 0.000 0.902 231 K HN -0.056 nan 8.250 nan 0.000 0.478 232 P HA -0.246 nan 4.420 nan 0.000 0.216 232 P C 0.362 177.572 177.300 -0.149 0.000 1.154 232 P CA 1.339 64.337 63.100 -0.169 0.000 0.865 232 P CB 0.119 31.745 31.700 -0.123 0.000 0.789 233 E N -1.195 118.848 120.200 -0.262 0.000 2.409 233 E HA -0.126 4.224 4.350 0.000 0.000 0.198 233 E C 0.879 177.588 176.600 0.182 0.000 1.024 233 E CA 1.006 57.363 56.400 -0.072 0.000 0.861 233 E CB -0.903 28.780 29.700 -0.028 0.000 0.788 233 E HN 0.313 nan 8.360 nan 0.000 0.521 234 F N 1.417 121.406 119.950 0.064 0.000 2.732 234 F HA 0.297 4.824 4.527 0.000 0.000 0.303 234 F C 0.842 176.696 175.800 0.090 0.000 1.110 234 F CA -0.278 57.757 58.000 0.058 0.000 1.355 234 F CB -0.197 38.739 39.000 -0.106 0.000 1.081 234 F HN -0.101 nan 8.300 nan 0.000 0.565 235 Q N -0.684 119.260 119.800 0.240 0.000 2.445 235 Q HA 0.703 5.043 4.340 0.000 0.000 0.281 235 Q C -1.262 174.885 176.000 0.246 0.000 1.101 235 Q CA -1.054 54.898 55.803 0.247 0.000 0.833 235 Q CB 3.377 32.236 28.738 0.202 0.000 1.416 235 Q HN -0.078 nan 8.270 nan 0.000 0.451 236 V N 0.442 120.546 119.914 0.318 0.000 2.760 236 V HA 0.606 4.726 4.120 0.000 0.000 0.309 236 V C -1.647 174.659 176.094 0.354 0.000 1.077 236 V CA -0.572 61.906 62.300 0.296 0.000 0.910 236 V CB 2.045 34.065 31.823 0.329 0.000 1.008 236 V HN 0.722 nan 8.190 nan 0.000 0.424 237 R N 6.153 126.790 120.500 0.229 0.000 2.562 237 R HA 0.466 4.806 4.340 0.000 0.000 0.298 237 R C -1.671 174.693 176.300 0.107 0.000 0.961 237 R CA -0.665 55.551 56.100 0.193 0.000 0.881 237 R CB 1.481 31.836 30.300 0.091 0.000 1.159 237 R HN 0.820 nan 8.270 nan 0.000 0.450 238 W N 6.324 127.509 121.300 -0.193 0.000 2.600 238 W HA 0.367 5.027 4.660 0.000 0.000 0.325 238 W C -1.136 175.085 176.519 -0.497 0.000 1.034 238 W CA -1.060 55.951 57.345 -0.557 0.000 1.226 238 W CB 1.545 30.400 29.460 -1.008 0.000 1.379 238 W HN 0.532 nan 8.180 nan 0.000 0.466 239 R N 5.647 125.541 120.500 -1.010 0.000 2.198 239 R HA 0.198 4.538 4.340 0.000 0.000 0.339 239 R C -0.827 174.992 176.300 -0.801 0.000 1.020 239 R CA -0.397 55.308 56.100 -0.658 0.000 0.864 239 R CB 0.368 30.379 30.300 -0.481 0.000 1.105 239 R HN 0.409 nan 8.270 nan 0.000 0.463 240 W N 3.120 124.270 121.300 -0.251 0.000 2.158 240 W HA 0.129 4.789 4.660 0.001 0.000 0.339 240 W C 0.364 176.836 176.519 -0.078 0.000 1.294 240 W CA 0.033 57.345 57.345 -0.055 0.000 1.231 240 W CB 0.552 30.067 29.460 0.093 0.000 1.143 240 W HN 0.345 nan 8.180 nan 0.000 0.571 241 Q N 2.303 122.290 119.800 0.313 0.000 2.389 241 Q HA 0.311 4.651 4.340 0.000 0.000 0.277 241 Q C -2.404 173.727 176.000 0.218 0.000 1.082 241 Q CA -2.393 53.512 55.803 0.170 0.000 0.810 241 Q CB 2.247 31.044 28.738 0.097 0.000 1.374 241 Q HN 0.005 nan 8.270 nan 0.000 0.422 242 P HA -0.109 nan 4.420 nan 0.000 0.263 242 P C -0.636 176.741 177.300 0.128 0.000 1.175 242 P CA 0.664 63.821 63.100 0.096 0.000 0.761 242 P CB 0.318 32.048 31.700 0.049 0.000 0.794 243 N N -0.662 118.110 118.700 0.120 0.000 2.829 243 N HA -0.148 4.592 4.740 0.000 0.000 0.250 243 N C -0.360 175.278 175.510 0.212 0.000 1.090 243 N CA 1.003 54.133 53.050 0.133 0.000 0.781 243 N CB -1.568 36.979 38.487 0.101 0.000 1.124 243 N HN 0.481 nan 8.380 nan 0.000 0.559 244 D N 0.436 121.036 120.400 0.333 0.000 2.358 244 D HA 0.389 5.029 4.640 0.000 0.000 0.244 244 D C 0.780 177.334 176.300 0.423 0.000 1.163 244 D CA 0.211 54.488 54.000 0.462 0.000 0.945 244 D CB 0.824 42.112 40.800 0.813 0.000 1.152 244 D HN 0.026 nan 8.370 nan 0.000 0.451 245 I N 0.779 121.556 120.570 0.345 0.000 2.533 245 I HA 0.460 4.630 4.170 0.000 0.000 0.290 245 I C -0.548 175.674 176.117 0.173 0.000 1.056 245 I CA -0.754 60.702 61.300 0.260 0.000 1.057 245 I CB 1.299 39.386 38.000 0.145 0.000 1.240 245 I HN 0.282 nan 8.210 nan 0.000 0.423 246 A N 7.754 130.710 122.820 0.228 0.000 2.343 246 A HA 0.907 5.228 4.320 0.000 0.000 0.316 246 A C -0.879 176.695 177.584 -0.017 0.000 1.104 246 A CA -0.463 51.552 52.037 -0.037 0.000 0.768 246 A CB 1.315 20.456 19.000 0.235 0.000 1.213 246 A HN 0.587 nan 8.150 nan 0.000 0.456 247 I N 2.076 122.483 120.570 -0.273 0.000 2.466 247 I HA 0.547 4.717 4.170 0.000 0.000 0.289 247 I C -0.839 175.121 176.117 -0.263 0.000 1.026 247 I CA -0.345 60.788 61.300 -0.279 0.000 1.078 247 I CB 1.617 39.432 38.000 -0.308 0.000 1.249 247 I HN 0.935 nan 8.210 nan 0.000 0.429 248 W N 4.920 126.017 121.300 -0.337 0.000 2.962 248 W HA 0.574 5.234 4.660 0.000 0.000 0.341 248 W C -1.160 175.278 176.519 -0.135 0.000 1.155 248 W CA -0.927 56.238 57.345 -0.300 0.000 1.165 248 W CB 0.602 29.898 29.460 -0.273 0.000 1.435 248 W HN 0.264 nan 8.180 nan 0.000 0.546 249 D N 2.011 122.507 120.400 0.160 0.000 2.411 249 D HA 0.038 4.678 4.640 0.000 0.000 0.225 249 D C 0.249 176.753 176.300 0.341 0.000 1.156 249 D CA 0.016 54.098 54.000 0.137 0.000 0.874 249 D CB 0.476 41.362 40.800 0.143 0.000 1.034 249 D HN 0.631 nan 8.370 nan 0.000 0.502 250 N N 2.895 121.776 118.700 0.302 0.000 2.575 250 N HA -0.017 4.724 4.740 0.000 0.000 0.192 250 N C 1.201 176.921 175.510 0.350 0.000 1.200 250 N CA 0.455 53.783 53.050 0.464 0.000 0.897 250 N CB 0.170 38.884 38.487 0.378 0.000 0.990 250 N HN 0.304 nan 8.380 nan 0.000 0.449 251 R N -1.063 119.566 120.500 0.215 0.000 2.210 251 R HA 0.096 4.436 4.340 0.000 0.000 0.203 251 R C 0.813 177.217 176.300 0.172 0.000 1.010 251 R CA 1.058 57.204 56.100 0.076 0.000 1.008 251 R CB 0.470 30.646 30.300 -0.207 0.000 0.923 251 R HN 0.232 nan 8.270 nan 0.000 0.469 252 V N -2.401 117.673 119.914 0.268 0.000 3.111 252 V HA 0.293 4.413 4.120 0.000 0.000 0.343 252 V C -0.163 176.101 176.094 0.284 0.000 1.417 252 V CA -0.376 62.086 62.300 0.270 0.000 1.142 252 V CB 0.256 32.208 31.823 0.215 0.000 1.114 252 V HN 0.155 nan 8.190 nan 0.000 0.520 253 T N -2.564 112.200 114.554 0.349 0.000 2.838 253 T HA 0.780 5.130 4.350 0.000 0.000 0.292 253 T C -0.947 173.956 174.700 0.338 0.000 1.113 253 T CA -0.589 61.719 62.100 0.346 0.000 1.008 253 T CB 2.858 71.985 68.868 0.432 0.000 1.259 253 T HN 0.386 nan 8.240 nan 0.000 0.520 254 Q N 0.279 120.263 119.800 0.307 0.000 2.421 254 Q HA 0.486 4.827 4.340 0.000 0.000 0.280 254 Q C -1.176 174.944 176.000 0.200 0.000 1.085 254 Q CA -1.102 54.835 55.803 0.224 0.000 0.807 254 Q CB 2.353 31.245 28.738 0.257 0.000 1.405 254 Q HN 0.935 nan 8.270 nan 0.000 0.419 255 H N -0.666 118.231 119.070 -0.287 0.000 2.946 255 H HA 0.557 5.113 4.556 0.000 0.000 0.365 255 H C -1.873 173.051 175.328 -0.673 0.000 1.197 255 H CA -0.810 54.838 56.048 -0.666 0.000 1.131 255 H CB 1.705 30.526 29.762 -1.567 0.000 1.849 255 H HN 0.717 nan 8.280 nan 0.000 0.555 256 Y N 0.799 120.567 120.300 -0.887 0.000 2.396 256 Y HA 0.573 5.124 4.550 0.001 0.000 0.332 256 Y C -1.601 173.980 175.900 -0.532 0.000 1.034 256 Y CA -0.645 56.900 58.100 -0.926 0.000 1.057 256 Y CB 1.780 39.113 38.460 -1.880 0.000 1.220 256 Y HN 1.001 nan 8.280 nan 0.000 0.440 257 A N 5.337 127.985 122.820 -0.286 0.000 2.258 257 A HA 0.483 4.804 4.320 0.000 0.000 0.316 257 A C -0.770 176.789 177.584 -0.042 0.000 1.279 257 A CA -0.851 51.150 52.037 -0.060 0.000 0.876 257 A CB 0.106 19.097 19.000 -0.016 0.000 1.170 257 A HN 0.773 nan 8.150 nan 0.000 0.520 258 N N 1.417 120.209 118.700 0.154 0.000 2.412 258 N HA 0.284 5.024 4.740 0.000 0.000 0.258 258 N C 0.107 175.697 175.510 0.132 0.000 1.236 258 N CA 0.704 53.859 53.050 0.175 0.000 0.882 258 N CB 1.040 39.644 38.487 0.194 0.000 1.066 258 N HN 0.703 nan 8.380 nan 0.000 0.465 259 A N 2.063 124.877 122.820 -0.009 0.000 2.937 259 A HA 0.237 4.558 4.320 0.000 0.000 0.338 259 A C -0.347 177.120 177.584 -0.196 0.000 1.273 259 A CA -0.635 51.287 52.037 -0.191 0.000 0.937 259 A CB -0.293 18.570 19.000 -0.228 0.000 1.133 259 A HN 0.617 nan 8.150 nan 0.000 0.491 260 D N -0.850 119.480 120.400 -0.116 0.000 2.837 260 D HA 0.096 4.736 4.640 0.000 0.000 0.340 260 D C -0.182 176.136 176.300 0.029 0.000 1.451 260 D CA -0.091 53.884 54.000 -0.041 0.000 0.798 260 D CB -0.921 39.909 40.800 0.050 0.000 1.169 260 D HN 0.545 nan 8.370 nan 0.000 0.449 261 Y N -2.387 117.910 120.300 -0.006 0.000 2.610 261 Y HA 0.447 4.997 4.550 0.000 0.000 0.254 261 Y C -0.091 175.807 175.900 -0.003 0.000 1.110 261 Y CA -0.995 57.103 58.100 -0.003 0.000 1.238 261 Y CB -0.053 38.407 38.460 -0.000 0.000 1.322 261 Y HN -0.165 nan 8.280 nan 0.000 0.547 262 L N 4.479 125.552 121.223 -0.249 0.000 2.483 262 L HA 0.205 4.545 4.340 0.000 0.000 0.275 262 L C -1.180 175.679 176.870 -0.018 0.000 1.220 262 L CA -1.461 53.318 54.840 -0.103 0.000 0.833 262 L CB 0.234 42.190 42.059 -0.172 0.000 1.102 262 L HN 0.117 nan 8.230 nan 0.000 0.490 263 P HA 0.011 nan 4.420 nan 0.000 0.255 263 P C -0.225 177.130 177.300 0.092 0.000 1.357 263 P CA 0.012 63.134 63.100 0.037 0.000 0.839 263 P CB 0.335 32.046 31.700 0.019 0.000 1.356 264 Q N 0.641 120.523 119.800 0.137 0.000 2.454 264 Q HA 0.180 4.520 4.340 0.000 0.000 0.247 264 Q C 0.353 176.487 176.000 0.222 0.000 1.028 264 Q CA 0.006 55.905 55.803 0.160 0.000 0.910 264 Q CB 1.021 29.854 28.738 0.158 0.000 1.276 264 Q HN 0.109 nan 8.270 nan 0.000 0.489 265 R N 0.995 121.576 120.500 0.134 0.000 2.428 265 R HA 0.416 4.756 4.340 0.000 0.000 0.294 265 R C -0.831 175.470 176.300 0.002 0.000 1.000 265 R CA -0.406 55.770 56.100 0.126 0.000 0.960 265 R CB 0.967 31.330 30.300 0.105 0.000 1.076 265 R HN 0.530 nan 8.270 nan 0.000 0.475 266 R N 4.844 125.322 120.500 -0.036 0.000 2.515 266 R HA 0.370 4.710 4.340 0.000 0.000 0.291 266 R C -1.437 174.777 176.300 -0.144 0.000 1.046 266 R CA -0.460 55.517 56.100 -0.205 0.000 0.914 266 R CB 1.072 31.066 30.300 -0.511 0.000 1.191 266 R HN 0.550 nan 8.270 nan 0.000 0.435 267 I N 5.789 126.267 120.570 -0.152 0.000 2.382 267 I HA 0.399 4.570 4.170 0.000 0.000 0.286 267 I C -0.528 175.478 176.117 -0.184 0.000 1.002 267 I CA -0.805 60.420 61.300 -0.125 0.000 1.135 267 I CB 1.760 39.707 38.000 -0.089 0.000 1.288 267 I HN 0.418 nan 8.210 nan 0.000 0.448 268 M N 5.072 124.591 119.600 -0.135 0.000 2.535 268 M HA 0.458 4.938 4.480 0.000 0.000 0.314 268 M C -0.708 175.641 176.300 0.081 0.000 1.153 268 M CA -0.501 54.722 55.300 -0.129 0.000 0.924 268 M CB 1.672 34.166 32.600 -0.176 0.000 1.710 268 M HN 0.482 nan 8.290 nan 0.000 0.451 269 H N 1.036 120.095 119.070 -0.019 0.000 2.481 269 H HA 0.536 5.092 4.556 0.000 0.000 0.333 269 H C -0.672 174.688 175.328 0.053 0.000 1.066 269 H CA -0.669 55.394 56.048 0.025 0.000 1.209 269 H CB 2.353 32.137 29.762 0.036 0.000 1.445 269 H HN 0.464 nan 8.280 nan 0.000 0.488 270 R N 2.482 123.083 120.500 0.168 0.000 2.534 270 R HA 0.612 4.952 4.340 0.000 0.000 0.301 270 R C -1.507 174.853 176.300 0.100 0.000 0.961 270 R CA -0.769 55.415 56.100 0.140 0.000 0.871 270 R CB 1.347 31.755 30.300 0.180 0.000 1.170 270 R HN 0.654 nan 8.270 nan 0.000 0.446 271 A N 2.878 125.729 122.820 0.052 0.000 2.288 271 A HA 0.480 4.800 4.320 0.000 0.000 0.320 271 A C -0.773 176.806 177.584 -0.008 0.000 1.217 271 A CA -0.457 51.599 52.037 0.031 0.000 0.840 271 A CB 1.468 20.479 19.000 0.017 0.000 1.179 271 A HN 0.670 nan 8.150 nan 0.000 0.504 272 T N 3.514 118.099 114.554 0.051 0.000 2.772 272 T HA 0.456 4.806 4.350 0.000 0.000 0.288 272 T C -0.138 174.586 174.700 0.039 0.000 0.994 272 T CA 0.068 62.196 62.100 0.047 0.000 0.951 272 T CB 0.325 69.315 68.868 0.204 0.000 0.933 272 T HN 0.459 nan 8.240 nan 0.000 0.447 273 I N 4.135 124.679 120.570 -0.044 0.000 2.352 273 I HA 0.207 4.377 4.170 0.000 0.000 0.290 273 I C 0.458 176.576 176.117 0.002 0.000 1.036 273 I CA -0.801 60.493 61.300 -0.010 0.000 1.336 273 I CB 0.757 38.725 38.000 -0.053 0.000 1.407 273 I HN 0.292 nan 8.210 nan 0.000 0.497 274 L N 6.722 127.974 121.223 0.049 0.000 2.490 274 L HA 0.272 4.612 4.340 0.000 0.000 0.274 274 L C 0.542 177.414 176.870 0.002 0.000 1.201 274 L CA 0.710 55.572 54.840 0.036 0.000 0.869 274 L CB 0.370 42.477 42.059 0.079 0.000 1.123 274 L HN 0.736 nan 8.230 nan 0.000 0.484 275 G N 4.166 112.944 108.800 -0.036 0.000 2.753 275 G HA2 0.481 4.442 3.960 0.000 0.000 0.285 275 G HA3 0.481 4.442 3.960 0.000 0.000 0.285 275 G C -0.725 174.160 174.900 -0.026 0.000 1.344 275 G CA -0.365 44.714 45.100 -0.036 0.000 1.050 275 G HN 0.743 nan 8.290 nan 0.000 0.532 276 D N -1.046 119.337 120.400 -0.029 0.000 2.588 276 D HA 0.287 4.927 4.640 0.000 0.000 0.268 276 D C -0.407 175.892 176.300 -0.001 0.000 1.176 276 D CA -0.833 53.167 54.000 0.000 0.000 1.080 276 D CB 0.810 41.628 40.800 0.030 0.000 1.186 276 D HN 0.055 nan 8.370 nan 0.000 0.619 277 K N 0.616 121.046 120.400 0.050 0.000 2.349 277 K HA 0.270 4.590 4.320 0.000 0.000 0.289 277 K C -2.361 174.301 176.600 0.105 0.000 1.064 277 K CA -1.484 54.852 56.287 0.081 0.000 0.947 277 K CB 0.363 32.920 32.500 0.095 0.000 1.007 277 K HN 0.245 nan 8.250 nan 0.000 0.478 278 P HA 0.031 nan 4.420 nan 0.000 0.265 278 P C -0.820 176.496 177.300 0.027 0.000 1.193 278 P CA 0.190 63.169 63.100 -0.202 0.000 0.765 278 P CB 0.214 31.693 31.700 -0.368 0.000 0.823 279 F N 1.590 121.487 119.950 -0.089 0.000 2.685 279 F HA 0.690 5.217 4.527 0.000 0.000 0.315 279 F C -1.953 173.875 175.800 0.047 0.000 1.126 279 F CA -1.603 56.398 58.000 0.000 0.000 0.950 279 F CB 1.065 40.052 39.000 -0.020 0.000 1.360 279 F HN 0.197 nan 8.300 nan 0.000 0.469 280 Y N 1.992 122.433 120.300 0.234 0.000 2.376 280 Y HA 0.699 5.249 4.550 0.000 0.000 0.340 280 Y C -1.088 174.966 175.900 0.257 0.000 0.965 280 Y CA -1.358 56.816 58.100 0.123 0.000 1.078 280 Y CB 1.560 40.063 38.460 0.071 0.000 1.193 280 Y HN 0.921 nan 8.280 nan 0.000 0.452 281 R N 5.089 125.246 120.500 -0.571 0.000 2.500 281 R HA 0.752 5.092 4.340 0.000 0.000 0.299 281 R C -0.904 174.987 176.300 -0.682 0.000 1.038 281 R CA -0.513 55.318 56.100 -0.448 0.000 0.903 281 R CB 1.020 31.307 30.300 -0.021 0.000 1.177 281 R HN 0.919 nan 8.270 nan 0.000 0.455 282 A N 0.000 122.432 122.820 -0.647 0.000 2.254 282 A HA 0.000 4.320 4.320 0.000 0.000 0.244 282 A CA 0.000 51.854 52.037 -0.304 0.000 0.836 282 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486