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 1e4y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIILLGALV AGKGTQAQFI MEKYGIPQIS TGDMLRAAVK SGSELGKQAK DATA SEQUENCE DIMDAGKLVT DELVIALVKE RIAQEDCRNG FLLDGFPRTI PQADAMKEAG DATA SEQUENCE INVDYVLEFD VPDELIVDRI VGRRVHAPSG RVYHVKFNPP KVEGKDDVTG DATA SEQUENCE EELTTRKDDQ EETVRKRLVE YHQMTAPLIG YYSKEAEAGN TKYAKVDGTK DATA SEQUENCE PVAEVRADLE KILG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.171 176.300 -0.216 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.057 0.000 1.302 2 R N 2.794 123.137 120.500 -0.261 0.000 2.621 2 R HA 0.866 5.134 4.340 -0.120 0.000 0.292 2 R C -1.534 174.631 176.300 -0.224 0.000 0.969 2 R CA -0.597 55.223 56.100 -0.467 0.000 0.887 2 R CB 2.292 32.217 30.300 -0.625 0.000 1.180 2 R HN 0.624 nan 8.270 nan 0.000 0.450 3 I N 3.364 123.827 120.570 -0.179 0.000 2.656 3 I HA 0.409 4.507 4.170 -0.120 0.000 0.292 3 I C -0.704 175.385 176.117 -0.047 0.000 1.144 3 I CA -0.639 60.623 61.300 -0.063 0.000 1.038 3 I CB 2.419 40.385 38.000 -0.057 0.000 1.244 3 I HN 0.415 nan 8.210 nan 0.000 0.420 4 I N 6.061 126.587 120.570 -0.075 0.000 2.412 4 I HA 0.404 4.502 4.170 -0.120 0.000 0.296 4 I C -0.688 175.390 176.117 -0.065 0.000 0.987 4 I CA -0.720 60.523 61.300 -0.094 0.000 1.180 4 I CB 1.507 39.344 38.000 -0.273 0.000 1.340 4 I HN 0.242 nan 8.210 nan 0.000 0.455 5 L N 7.289 128.515 121.223 0.005 0.000 2.287 5 L HA 0.556 4.825 4.340 -0.120 0.000 0.287 5 L C -0.508 176.398 176.870 0.060 0.000 1.022 5 L CA -0.454 54.442 54.840 0.094 0.000 0.814 5 L CB 1.161 43.273 42.059 0.090 0.000 1.217 5 L HN 0.433 nan 8.230 nan 0.000 0.420 6 L N 2.293 123.571 121.223 0.090 0.000 2.303 6 L HA 0.983 5.252 4.340 -0.120 0.000 0.266 6 L C 0.276 177.262 176.870 0.192 0.000 1.011 6 L CA -0.589 54.309 54.840 0.096 0.000 0.818 6 L CB 2.247 44.353 42.059 0.077 0.000 1.326 6 L HN 0.740 nan 8.230 nan 0.000 0.435 7 G N -0.106 108.813 108.800 0.199 0.000 2.316 7 G HA2 0.483 4.371 3.960 -0.120 0.000 0.296 7 G HA3 0.483 4.371 3.960 -0.120 0.000 0.296 7 G C -1.705 173.271 174.900 0.126 0.000 1.399 7 G CA -0.143 45.081 45.100 0.206 0.000 0.833 7 G HN 0.776 nan 8.290 nan 0.000 0.565 8 A N -0.460 122.388 122.820 0.047 0.000 2.327 8 A HA 0.711 4.959 4.320 -0.120 0.000 0.255 8 A C 0.822 178.254 177.584 -0.252 0.000 1.099 8 A CA -0.333 51.567 52.037 -0.228 0.000 0.801 8 A CB 0.087 19.012 19.000 -0.126 0.000 1.062 8 A HN 1.077 nan 8.150 nan 0.000 0.496 9 L N -0.022 120.944 121.223 -0.429 0.000 2.525 9 L HA 0.218 4.487 4.340 -0.120 0.000 0.278 9 L C 1.575 178.374 176.870 -0.118 0.000 1.218 9 L CA 1.161 55.852 54.840 -0.248 0.000 0.878 9 L CB 0.157 42.061 42.059 -0.258 0.000 1.127 9 L HN 1.335 nan 8.230 nan 0.000 0.492 10 V N 1.714 121.587 119.914 -0.068 0.000 1.829 10 V HA -0.411 3.637 4.120 -0.120 0.000 0.077 10 V C 1.797 177.881 176.094 -0.017 0.000 0.722 10 V CA 1.916 64.204 62.300 -0.020 0.000 1.573 10 V CB -2.091 nan 31.823 nan 0.000 1.665 10 V HN 0.982 nan 8.190 nan 0.000 0.866 11 A N -0.268 122.538 122.820 -0.023 0.000 2.245 11 A HA 0.458 4.706 4.320 -0.120 0.000 0.217 11 A C 2.933 180.509 177.584 -0.014 0.000 1.171 11 A CA 2.417 54.466 52.037 0.020 0.000 0.688 11 A CB -0.628 18.427 19.000 0.091 0.000 0.781 11 A HN 2.977 nan 8.150 nan 0.000 0.479 12 G N -1.585 107.153 108.800 -0.104 0.000 2.138 12 G HA2 -0.224 3.664 3.960 -0.120 0.000 0.193 12 G HA3 -0.224 3.664 3.960 -0.120 0.000 0.193 12 G C 0.768 175.394 174.900 -0.456 0.000 0.998 12 G CA 0.569 45.564 45.100 -0.175 0.000 0.668 12 G HN 0.516 nan 8.290 nan 0.000 0.516 13 K N 0.129 120.194 120.400 -0.558 0.000 1.978 13 K HA -0.013 4.235 4.320 -0.120 0.000 0.214 13 K C 2.781 179.134 176.600 -0.411 0.000 1.049 13 K CA 1.527 57.362 56.287 -0.753 0.000 0.939 13 K CB -0.467 31.808 32.500 -0.375 0.000 0.721 13 K HN 0.381 nan 8.250 nan 0.000 0.441 14 G N 0.770 109.437 108.800 -0.221 0.000 2.442 14 G HA2 -0.250 3.638 3.960 -0.120 0.000 0.219 14 G HA3 -0.250 3.638 3.960 -0.120 0.000 0.219 14 G C 1.451 176.289 174.900 -0.103 0.000 1.141 14 G CA 1.434 46.462 45.100 -0.121 0.000 0.763 14 G HN 0.257 nan 8.290 nan 0.000 0.554 15 T N 0.706 115.188 114.554 -0.119 0.000 2.833 15 T HA -0.085 4.194 4.350 -0.120 0.000 0.269 15 T C 2.360 177.034 174.700 -0.044 0.000 1.054 15 T CA 1.280 63.331 62.100 -0.082 0.000 1.135 15 T CB -0.068 68.753 68.868 -0.078 0.000 0.869 15 T HN 0.184 nan 8.240 nan 0.000 0.466 16 Q N 0.335 120.092 119.800 -0.072 0.000 2.302 16 Q HA 0.321 4.589 4.340 -0.120 0.000 0.202 16 Q C 2.665 178.729 176.000 0.107 0.000 0.936 16 Q CA 0.775 56.622 55.803 0.074 0.000 0.886 16 Q CB -0.600 28.200 28.738 0.102 0.000 0.986 16 Q HN 0.558 nan 8.270 nan 0.000 0.487 17 A N 0.981 123.802 122.820 0.002 0.000 1.948 17 A HA -0.291 3.957 4.320 -0.120 0.000 0.220 17 A C 2.091 179.697 177.584 0.038 0.000 1.177 17 A CA 1.749 53.794 52.037 0.012 0.000 0.636 17 A CB -0.358 18.633 19.000 -0.014 0.000 0.815 17 A HN 0.250 nan 8.150 nan 0.000 0.449 18 Q N -1.294 118.536 119.800 0.050 0.000 2.014 18 Q HA -0.179 4.089 4.340 -0.120 0.000 0.207 18 Q C 1.843 177.906 176.000 0.104 0.000 0.993 18 Q CA 2.093 57.933 55.803 0.063 0.000 0.850 18 Q CB -0.614 28.156 28.738 0.054 0.000 0.916 18 Q HN 0.773 nan 8.270 nan 0.000 0.417 19 F N 0.504 120.461 119.950 0.012 0.000 2.095 19 F HA -0.178 4.270 4.527 -0.132 0.000 0.298 19 F C 1.691 177.528 175.800 0.062 0.000 1.104 19 F CA 1.390 59.403 58.000 0.022 0.000 1.232 19 F CB -0.415 38.605 39.000 0.033 0.000 0.987 19 F HN 0.063 nan 8.300 nan 0.000 0.475 20 I N 0.080 120.469 120.570 -0.301 0.000 2.394 20 I HA -0.298 3.800 4.170 -0.120 0.000 0.251 20 I C 2.648 178.725 176.117 -0.066 0.000 1.136 20 I CA 1.565 62.710 61.300 -0.258 0.000 1.425 20 I CB -0.517 37.417 38.000 -0.110 0.000 1.079 20 I HN 0.356 nan 8.210 nan 0.000 0.425 21 M N 1.094 120.666 119.600 -0.047 0.000 2.067 21 M HA -0.243 4.165 4.480 -0.120 0.000 0.260 21 M C 2.098 178.373 176.300 -0.042 0.000 1.069 21 M CA 2.051 57.342 55.300 -0.014 0.000 1.117 21 M CB -0.017 32.587 32.600 0.007 0.000 1.334 21 M HN 0.081 nan 8.290 nan 0.000 0.407 22 E N 0.119 120.282 120.200 -0.061 0.000 2.028 22 E HA -0.172 4.106 4.350 -0.120 0.000 0.190 22 E C 2.100 178.597 176.600 -0.171 0.000 0.984 22 E CA 1.252 57.608 56.400 -0.074 0.000 0.800 22 E CB -0.181 29.498 29.700 -0.035 0.000 0.758 22 E HN 0.386 nan 8.360 nan 0.000 0.448 23 K N 0.080 120.285 120.400 -0.324 0.000 2.020 23 K HA -0.176 4.072 4.320 -0.120 0.000 0.212 23 K C 1.292 177.459 176.600 -0.722 0.000 1.050 23 K CA 1.493 57.404 56.287 -0.625 0.000 0.929 23 K CB -0.091 31.774 32.500 -1.057 0.000 0.714 23 K HN 0.229 nan 8.250 nan 0.000 0.443 24 Y N -0.429 119.758 120.300 -0.188 0.000 2.485 24 Y HA 0.231 4.706 4.550 -0.124 0.000 0.260 24 Y C 0.952 176.800 175.900 -0.088 0.000 1.173 24 Y CA 0.138 58.156 58.100 -0.136 0.000 1.252 24 Y CB 0.517 38.871 38.460 -0.177 0.000 1.123 24 Y HN 0.232 nan 8.280 nan 0.000 0.524 25 G N 2.112 110.901 108.800 -0.018 0.000 2.366 25 G HA2 -0.290 3.598 3.960 -0.120 0.000 0.299 25 G HA3 -0.290 3.598 3.960 -0.120 0.000 0.299 25 G C -0.034 174.880 174.900 0.023 0.000 1.020 25 G CA 0.729 45.826 45.100 -0.004 0.000 1.026 25 G HN 0.549 nan 8.290 nan 0.000 0.512 26 I N -3.395 117.195 120.570 0.033 0.000 2.785 26 I HA 0.689 4.787 4.170 -0.120 0.000 0.302 26 I C -2.531 173.622 176.117 0.061 0.000 1.069 26 I CA -3.503 57.826 61.300 0.050 0.000 1.045 26 I CB 2.130 40.153 38.000 0.039 0.000 1.236 26 I HN -0.176 nan 8.210 nan 0.000 0.429 27 P HA -0.005 nan 4.420 nan 0.000 0.264 27 P C -1.130 176.223 177.300 0.089 0.000 1.193 27 P CA 0.111 63.258 63.100 0.078 0.000 0.763 27 P CB 0.426 32.174 31.700 0.080 0.000 0.810 28 Q N 3.570 123.402 119.800 0.055 0.000 2.294 28 Q HA 0.295 4.563 4.340 -0.120 0.000 0.257 28 Q C -0.918 175.109 176.000 0.044 0.000 0.955 28 Q CA -0.250 55.584 55.803 0.050 0.000 0.936 28 Q CB 0.202 28.958 28.738 0.029 0.000 1.188 28 Q HN 0.435 nan 8.270 nan 0.000 0.420 29 I N 3.416 124.021 120.570 0.059 0.000 2.388 29 I HA 0.133 4.232 4.170 -0.120 0.000 0.281 29 I C -0.289 175.848 176.117 0.033 0.000 1.046 29 I CA -0.344 60.971 61.300 0.024 0.000 1.187 29 I CB 1.618 39.616 38.000 -0.003 0.000 1.351 29 I HN 0.451 nan 8.210 nan 0.000 0.472 30 S N 3.493 119.203 115.700 0.017 0.000 2.404 30 S HA 0.171 4.569 4.470 -0.120 0.000 0.309 30 S C 1.393 176.004 174.600 0.020 0.000 1.076 30 S CA -0.605 57.608 58.200 0.022 0.000 1.095 30 S CB 0.505 63.711 63.200 0.010 0.000 0.972 30 S HN 0.747 nan 8.310 nan 0.000 0.484 31 T N 2.853 117.434 114.554 0.045 0.000 2.867 31 T HA -0.006 4.272 4.350 -0.120 0.000 0.268 31 T C 2.032 176.752 174.700 0.032 0.000 1.057 31 T CA 1.053 63.179 62.100 0.044 0.000 1.136 31 T CB -0.758 68.174 68.868 0.106 0.000 0.874 31 T HN 0.637 nan 8.240 nan 0.000 0.466 32 G N 1.986 110.804 108.800 0.032 0.000 2.480 32 G HA2 -0.241 3.647 3.960 -0.120 0.000 0.216 32 G HA3 -0.241 3.647 3.960 -0.120 0.000 0.216 32 G C 1.329 176.233 174.900 0.007 0.000 1.200 32 G CA 1.047 46.158 45.100 0.019 0.000 0.782 32 G HN 0.423 nan 8.290 nan 0.000 0.554 33 D N 0.236 120.638 120.400 0.003 0.000 2.178 33 D HA -0.044 4.524 4.640 -0.120 0.000 0.201 33 D C 2.650 178.944 176.300 -0.010 0.000 0.980 33 D CA 0.763 54.759 54.000 -0.006 0.000 0.842 33 D CB -0.199 40.596 40.800 -0.007 0.000 0.948 33 D HN 0.345 nan 8.370 nan 0.000 0.472 34 M N -0.401 119.194 119.600 -0.010 0.000 2.200 34 M HA -0.021 4.387 4.480 -0.120 0.000 0.265 34 M C 2.187 178.479 176.300 -0.013 0.000 1.066 34 M CA 0.779 56.069 55.300 -0.017 0.000 1.127 34 M CB -0.030 32.555 32.600 -0.025 0.000 1.379 34 M HN -0.024 nan 8.290 nan 0.000 0.420 35 L N -0.457 120.763 121.223 -0.005 0.000 2.056 35 L HA -0.152 4.117 4.340 -0.120 0.000 0.207 35 L C 2.642 179.510 176.870 -0.005 0.000 1.078 35 L CA 1.197 56.035 54.840 -0.002 0.000 0.749 35 L CB -0.517 41.547 42.059 0.008 0.000 0.901 35 L HN 0.245 nan 8.230 nan 0.000 0.433 36 R N -0.233 120.264 120.500 -0.005 0.000 2.120 36 R HA -0.144 4.124 4.340 -0.120 0.000 0.234 36 R C 2.309 178.600 176.300 -0.014 0.000 1.123 36 R CA 1.289 57.384 56.100 -0.009 0.000 0.975 36 R CB -0.334 29.960 30.300 -0.009 0.000 0.866 36 R HN 0.365 nan 8.270 nan 0.000 0.446 37 A N 0.746 123.557 122.820 -0.016 0.000 1.930 37 A HA 0.019 4.267 4.320 -0.120 0.000 0.215 37 A C 2.280 179.854 177.584 -0.018 0.000 1.176 37 A CA 1.258 53.283 52.037 -0.020 0.000 0.632 37 A CB -0.337 18.650 19.000 -0.021 0.000 0.819 37 A HN 0.359 nan 8.150 nan 0.000 0.445 38 A N -0.426 122.384 122.820 -0.016 0.000 1.930 38 A HA 0.043 4.291 4.320 -0.120 0.000 0.217 38 A C 2.191 179.768 177.584 -0.012 0.000 1.175 38 A CA 1.692 53.721 52.037 -0.014 0.000 0.627 38 A CB -0.758 18.234 19.000 -0.013 0.000 0.815 38 A HN 0.325 nan 8.150 nan 0.000 0.443 39 V N 1.154 121.062 119.914 -0.011 0.000 2.270 39 V HA -0.250 3.799 4.120 -0.120 0.000 0.245 39 V C 2.192 178.279 176.094 -0.011 0.000 1.043 39 V CA 2.248 64.543 62.300 -0.009 0.000 1.014 39 V CB -0.706 31.112 31.823 -0.008 0.000 0.645 39 V HN 0.786 nan 8.190 nan 0.000 0.447 40 K N 1.234 121.625 120.400 -0.014 0.000 2.551 40 K HA 0.037 4.285 4.320 -0.120 0.000 0.192 40 K C 1.297 177.888 176.600 -0.015 0.000 1.027 40 K CA 1.016 57.294 56.287 -0.016 0.000 1.059 40 K CB -0.188 32.299 32.500 -0.021 0.000 0.831 40 K HN 0.571 nan 8.250 nan 0.000 0.508 41 S N -0.572 115.120 115.700 -0.014 0.000 2.603 41 S HA 0.249 4.647 4.470 -0.120 0.000 0.232 41 S C 1.239 175.832 174.600 -0.011 0.000 1.016 41 S CA -0.076 58.116 58.200 -0.013 0.000 0.976 41 S CB 0.453 63.644 63.200 -0.014 0.000 0.921 41 S HN 0.456 nan 8.310 nan 0.000 0.516 42 G N 2.413 111.207 108.800 -0.010 0.000 2.198 42 G HA2 -0.297 3.591 3.960 -0.120 0.000 0.260 42 G HA3 -0.297 3.591 3.960 -0.120 0.000 0.260 42 G C 0.168 175.063 174.900 -0.008 0.000 1.025 42 G CA 0.378 45.474 45.100 -0.008 0.000 0.769 42 G HN 1.299 nan 8.290 nan 0.000 0.507 43 S N -1.233 114.461 115.700 -0.010 0.000 2.624 43 S HA 0.527 4.925 4.470 -0.120 0.000 0.263 43 S C 1.276 175.871 174.600 -0.009 0.000 1.287 43 S CA 0.584 58.778 58.200 -0.010 0.000 0.990 43 S CB 1.779 64.972 63.200 -0.012 0.000 0.950 43 S HN 0.348 nan 8.310 nan 0.000 0.561 44 E N 0.280 120.475 120.200 -0.009 0.000 2.058 44 E HA -0.145 4.133 4.350 -0.120 0.000 0.194 44 E C 1.703 178.299 176.600 -0.006 0.000 0.997 44 E CA 1.531 57.927 56.400 -0.007 0.000 0.801 44 E CB -0.641 29.055 29.700 -0.007 0.000 0.746 44 E HN 0.677 nan 8.360 nan 0.000 0.450 45 L N 0.061 121.279 121.223 -0.008 0.000 2.042 45 L HA -0.028 4.240 4.340 -0.120 0.000 0.210 45 L C 2.204 179.071 176.870 -0.005 0.000 1.076 45 L CA 2.561 57.397 54.840 -0.007 0.000 0.749 45 L CB -1.169 40.884 42.059 -0.010 0.000 0.893 45 L HN 0.221 nan 8.230 nan 0.000 0.432 46 G N -0.975 107.821 108.800 -0.007 0.000 2.501 46 G HA2 -0.282 3.607 3.960 -0.120 0.000 0.220 46 G HA3 -0.282 3.607 3.960 -0.120 0.000 0.220 46 G C 1.642 176.539 174.900 -0.004 0.000 1.114 46 G CA 1.040 46.136 45.100 -0.006 0.000 0.757 46 G HN 0.472 nan 8.290 nan 0.000 0.559 47 K N -0.531 119.867 120.400 -0.003 0.000 2.098 47 K HA 0.062 4.310 4.320 -0.120 0.000 0.203 47 K C 2.680 179.279 176.600 -0.000 0.000 1.051 47 K CA 0.839 57.125 56.287 -0.002 0.000 0.957 47 K CB -0.070 32.429 32.500 -0.002 0.000 0.738 47 K HN 0.150 nan 8.250 nan 0.000 0.447 48 Q N 0.551 120.352 119.800 0.000 0.000 1.993 48 Q HA -0.096 4.173 4.340 -0.120 0.000 0.202 48 Q C 2.123 178.126 176.000 0.004 0.000 0.984 48 Q CA 2.063 57.868 55.803 0.003 0.000 0.837 48 Q CB -0.398 28.343 28.738 0.004 0.000 0.902 48 Q HN 0.353 nan 8.270 nan 0.000 0.423 49 A N 0.655 123.477 122.820 0.004 0.000 1.933 49 A HA -0.235 4.013 4.320 -0.120 0.000 0.218 49 A C 1.991 179.578 177.584 0.005 0.000 1.175 49 A CA 1.621 53.661 52.037 0.006 0.000 0.628 49 A CB -0.479 18.525 19.000 0.006 0.000 0.814 49 A HN 0.241 nan 8.150 nan 0.000 0.444 50 K N -0.329 120.073 120.400 0.003 0.000 2.063 50 K HA -0.224 4.025 4.320 -0.120 0.000 0.208 50 K C 1.323 177.925 176.600 0.003 0.000 1.048 50 K CA 1.962 58.250 56.287 0.002 0.000 0.928 50 K CB -0.241 32.259 32.500 -0.001 0.000 0.713 50 K HN 0.556 nan 8.250 nan 0.000 0.442 51 D N 0.180 120.583 120.400 0.003 0.000 2.183 51 D HA -0.086 4.482 4.640 -0.120 0.000 0.203 51 D C 1.729 178.033 176.300 0.006 0.000 0.969 51 D CA 0.865 54.868 54.000 0.004 0.000 0.842 51 D CB 0.092 40.895 40.800 0.004 0.000 0.957 51 D HN 0.206 nan 8.370 nan 0.000 0.484 52 I N 0.137 120.712 120.570 0.008 0.000 2.233 52 I HA -0.211 3.887 4.170 -0.120 0.000 0.243 52 I C 2.259 178.382 176.117 0.011 0.000 1.093 52 I CA 0.791 62.097 61.300 0.010 0.000 1.380 52 I CB -0.162 37.845 38.000 0.012 0.000 1.067 52 I HN 0.020 nan 8.210 nan 0.000 0.413 53 M N 0.306 119.912 119.600 0.010 0.000 2.073 53 M HA -0.292 4.117 4.480 -0.120 0.000 0.258 53 M C 1.847 178.152 176.300 0.008 0.000 1.070 53 M CA 2.008 57.314 55.300 0.010 0.000 1.103 53 M CB -0.670 31.934 32.600 0.008 0.000 1.321 53 M HN 0.163 nan 8.290 nan 0.000 0.405 54 D N 0.344 120.747 120.400 0.005 0.000 2.158 54 D HA -0.121 4.447 4.640 -0.120 0.000 0.197 54 D C 1.687 177.990 176.300 0.005 0.000 0.995 54 D CA 1.610 55.612 54.000 0.004 0.000 0.846 54 D CB -0.095 40.706 40.800 0.003 0.000 0.941 54 D HN 0.387 nan 8.370 nan 0.000 0.456 55 A N -0.987 121.837 122.820 0.007 0.000 2.208 55 A HA 0.409 4.657 4.320 -0.120 0.000 0.209 55 A C 1.941 179.531 177.584 0.010 0.000 1.161 55 A CA 1.241 53.283 52.037 0.008 0.000 0.782 55 A CB -0.236 18.769 19.000 0.009 0.000 0.816 55 A HN 0.278 nan 8.150 nan 0.000 0.477 56 G N -0.878 107.928 108.800 0.010 0.000 2.234 56 G HA2 -0.262 3.626 3.960 -0.120 0.000 0.260 56 G HA3 -0.262 3.626 3.960 -0.120 0.000 0.260 56 G C 0.368 175.278 174.900 0.016 0.000 0.987 56 G CA 0.587 45.694 45.100 0.012 0.000 0.625 56 G HN 0.430 nan 8.290 nan 0.000 0.532 57 K N 0.374 120.784 120.400 0.016 0.000 2.168 57 K HA 0.541 4.790 4.320 -0.120 0.000 0.258 57 K C 1.006 177.618 176.600 0.020 0.000 1.010 57 K CA -0.523 55.774 56.287 0.017 0.000 0.929 57 K CB 0.644 33.153 32.500 0.015 0.000 0.998 57 K HN 0.321 nan 8.250 nan 0.000 0.479 58 L N 1.703 122.940 121.223 0.022 0.000 2.395 58 L HA 0.149 4.417 4.340 -0.120 0.000 0.269 58 L C 0.234 177.119 176.870 0.025 0.000 1.133 58 L CA -0.740 54.116 54.840 0.026 0.000 0.812 58 L CB 1.040 43.113 42.059 0.023 0.000 1.125 58 L HN 0.191 nan 8.230 nan 0.000 0.452 59 V N 1.299 121.231 119.914 0.030 0.000 3.051 59 V HA 0.038 4.086 4.120 -0.120 0.000 0.306 59 V C 0.590 176.705 176.094 0.034 0.000 1.083 59 V CA -0.543 61.775 62.300 0.030 0.000 1.104 59 V CB 1.179 33.021 31.823 0.033 0.000 1.027 59 V HN 0.797 nan 8.190 nan 0.000 0.483 60 T N 2.891 117.463 114.554 0.030 0.000 2.934 60 T HA -0.036 4.242 4.350 -0.120 0.000 0.306 60 T C 0.920 175.646 174.700 0.044 0.000 1.042 60 T CA -0.124 61.994 62.100 0.030 0.000 1.145 60 T CB 0.149 69.031 68.868 0.023 0.000 0.982 60 T HN 0.746 nan 8.240 nan 0.000 0.544 61 D N 2.367 122.793 120.400 0.042 0.000 2.087 61 D HA -0.141 4.427 4.640 -0.120 0.000 0.192 61 D C 1.976 178.318 176.300 0.071 0.000 0.993 61 D CA 1.369 55.406 54.000 0.062 0.000 0.828 61 D CB -0.248 40.578 40.800 0.043 0.000 0.968 61 D HN 0.837 nan 8.370 nan 0.000 0.448 62 E N -0.050 120.178 120.200 0.048 0.000 2.208 62 E HA -0.224 4.054 4.350 -0.120 0.000 0.202 62 E C 1.967 178.586 176.600 0.033 0.000 1.014 62 E CA 1.021 57.444 56.400 0.038 0.000 0.819 62 E CB -0.099 29.616 29.700 0.026 0.000 0.735 62 E HN 0.104 nan 8.360 nan 0.000 0.469 63 L N -0.962 120.281 121.223 0.033 0.000 2.127 63 L HA -0.031 4.237 4.340 -0.120 0.000 0.203 63 L C 2.256 179.138 176.870 0.020 0.000 1.080 63 L CA 0.745 55.598 54.840 0.022 0.000 0.768 63 L CB -0.310 41.761 42.059 0.020 0.000 0.924 63 L HN 0.074 nan 8.230 nan 0.000 0.444 64 V N -0.599 119.348 119.914 0.055 0.000 2.488 64 V HA -0.170 3.878 4.120 -0.120 0.000 0.246 64 V C 2.243 178.358 176.094 0.036 0.000 1.046 64 V CA 1.274 63.616 62.300 0.070 0.000 1.053 64 V CB -0.159 31.758 31.823 0.156 0.000 0.679 64 V HN 0.290 nan 8.190 nan 0.000 0.458 65 I N 0.703 121.336 120.570 0.105 0.000 2.226 65 I HA -0.226 3.872 4.170 -0.120 0.000 0.245 65 I C 2.681 178.740 176.117 -0.097 0.000 1.100 65 I CA 1.447 62.769 61.300 0.036 0.000 1.374 65 I CB -0.634 37.454 38.000 0.146 0.000 1.057 65 I HN 0.277 nan 8.210 nan 0.000 0.413 66 A N 0.954 123.746 122.820 -0.047 0.000 1.908 66 A HA -0.218 4.030 4.320 -0.120 0.000 0.218 66 A C 2.399 179.925 177.584 -0.097 0.000 1.181 66 A CA 1.569 53.569 52.037 -0.060 0.000 0.627 66 A CB -0.893 18.089 19.000 -0.030 0.000 0.818 66 A HN 0.436 nan 8.150 nan 0.000 0.445 67 L N -0.272 120.889 121.223 -0.104 0.000 1.970 67 L HA -0.174 4.094 4.340 -0.120 0.000 0.212 67 L C 2.462 179.219 176.870 -0.189 0.000 1.071 67 L CA 1.854 56.623 54.840 -0.117 0.000 0.751 67 L CB -0.258 41.745 42.059 -0.093 0.000 0.889 67 L HN 0.264 nan 8.230 nan 0.000 0.432 68 V N -0.336 119.391 119.914 -0.311 0.000 2.626 68 V HA -0.209 3.839 4.120 -0.120 0.000 0.252 68 V C 2.518 178.388 176.094 -0.374 0.000 1.067 68 V CA 1.243 63.272 62.300 -0.452 0.000 1.081 68 V CB -0.641 30.607 31.823 -0.958 0.000 0.686 68 V HN 0.376 nan 8.190 nan 0.000 0.468 69 K N -0.209 120.023 120.400 -0.279 0.000 2.097 69 K HA -0.101 4.147 4.320 -0.120 0.000 0.205 69 K C 2.144 178.649 176.600 -0.158 0.000 1.050 69 K CA 0.810 56.981 56.287 -0.195 0.000 0.938 69 K CB -0.332 32.094 32.500 -0.123 0.000 0.718 69 K HN 0.327 nan 8.250 nan 0.000 0.442 70 E N 1.052 121.169 120.200 -0.139 0.000 2.077 70 E HA -0.188 4.091 4.350 -0.120 0.000 0.193 70 E C 2.062 178.589 176.600 -0.122 0.000 0.989 70 E CA 1.139 57.474 56.400 -0.109 0.000 0.800 70 E CB 0.083 29.729 29.700 -0.091 0.000 0.746 70 E HN 0.049 nan 8.360 nan 0.000 0.452 71 R N 0.551 120.955 120.500 -0.159 0.000 2.055 71 R HA 0.079 4.347 4.340 -0.120 0.000 0.226 71 R C 2.489 178.667 176.300 -0.204 0.000 1.135 71 R CA 1.055 57.058 56.100 -0.163 0.000 0.959 71 R CB -0.801 29.395 30.300 -0.172 0.000 0.854 71 R HN 0.158 nan 8.270 nan 0.000 0.431 72 I N 0.891 121.273 120.570 -0.313 0.000 2.236 72 I HA -0.304 3.794 4.170 -0.120 0.000 0.249 72 I C 2.028 178.017 176.117 -0.212 0.000 1.102 72 I CA 1.527 62.577 61.300 -0.418 0.000 1.365 72 I CB -0.464 37.207 38.000 -0.548 0.000 1.051 72 I HN 0.281 nan 8.210 nan 0.000 0.420 73 A N -0.099 122.628 122.820 -0.154 0.000 2.178 73 A HA -0.109 4.139 4.320 -0.120 0.000 0.218 73 A C 1.158 178.706 177.584 -0.061 0.000 1.157 73 A CA 0.752 52.737 52.037 -0.087 0.000 0.689 73 A CB -0.443 18.511 19.000 -0.077 0.000 0.787 73 A HN 0.475 nan 8.150 nan 0.000 0.465 74 Q N -0.344 119.415 119.800 -0.068 0.000 2.259 74 Q HA 0.250 4.518 4.340 -0.120 0.000 0.246 74 Q C 0.713 176.700 176.000 -0.022 0.000 0.920 74 Q CA -0.139 55.639 55.803 -0.043 0.000 0.895 74 Q CB 0.784 29.494 28.738 -0.047 0.000 1.220 74 Q HN 0.540 nan 8.270 nan 0.000 0.439 75 E N 1.314 121.508 120.200 -0.010 0.000 2.444 75 E HA -0.264 4.014 4.350 -0.120 0.000 0.204 75 E C 0.442 177.050 176.600 0.013 0.000 1.049 75 E CA 1.766 58.167 56.400 0.003 0.000 0.872 75 E CB -0.187 29.515 29.700 0.003 0.000 0.791 75 E HN 0.606 nan 8.360 nan 0.000 0.548 76 D N -0.264 120.143 120.400 0.012 0.000 2.327 76 D HA -0.023 4.545 4.640 -0.120 0.000 0.205 76 D C 0.860 177.193 176.300 0.055 0.000 0.989 76 D CA 0.278 54.294 54.000 0.026 0.000 0.873 76 D CB -0.815 39.996 40.800 0.018 0.000 0.955 76 D HN 0.292 nan 8.370 nan 0.000 0.515 77 C N 1.016 120.347 119.300 0.052 0.000 2.539 77 C HA 0.225 4.614 4.460 -0.120 0.000 0.271 77 C C 2.380 177.470 174.990 0.166 0.000 1.412 77 C CA -0.630 58.465 59.018 0.129 0.000 1.729 77 C CB -1.495 26.242 27.740 -0.006 0.000 1.739 77 C HN 0.180 nan 8.230 nan 0.000 0.570 78 R N 2.878 123.433 120.500 0.092 0.000 2.140 78 R HA -0.169 4.099 4.340 -0.120 0.000 0.250 78 R C 1.025 177.376 176.300 0.086 0.000 1.150 78 R CA 2.034 58.179 56.100 0.076 0.000 0.966 78 R CB -0.603 29.725 30.300 0.047 0.000 0.869 78 R HN 0.665 nan 8.270 nan 0.000 0.445 79 N N -1.125 117.624 118.700 0.082 0.000 2.204 79 N HA 0.329 4.997 4.740 -0.120 0.000 0.219 79 N C -0.549 174.986 175.510 0.040 0.000 1.151 79 N CA 0.230 53.314 53.050 0.056 0.000 0.867 79 N CB 1.757 40.267 38.487 0.038 0.000 1.043 79 N HN 0.413 nan 8.380 nan 0.000 0.516 80 G N 0.491 109.344 108.800 0.089 0.000 2.347 80 G HA2 0.257 4.146 3.960 -0.120 0.000 0.341 80 G HA3 0.257 4.146 3.960 -0.120 0.000 0.341 80 G C -1.722 173.269 174.900 0.151 0.000 1.287 80 G CA -0.962 44.114 45.100 -0.041 0.000 0.984 80 G HN 0.156 nan 8.290 nan 0.000 0.526 81 F N -2.051 117.906 119.950 0.011 0.000 2.858 81 F HA 0.806 5.258 4.527 -0.126 0.000 0.319 81 F C -1.079 174.726 175.800 0.007 0.000 1.166 81 F CA -1.333 56.671 58.000 0.006 0.000 0.899 81 F CB 1.208 40.209 39.000 0.002 0.000 1.332 81 F HN 1.058 nan 8.300 nan 0.000 0.461 82 L N 0.677 122.026 121.223 0.210 0.000 2.409 82 L HA 0.817 5.085 4.340 -0.120 0.000 0.272 82 L C -1.773 175.212 176.870 0.192 0.000 0.980 82 L CA -0.794 54.117 54.840 0.118 0.000 0.826 82 L CB 1.966 44.050 42.059 0.042 0.000 1.268 82 L HN 0.738 nan 8.230 nan 0.000 0.407 83 L N 3.033 124.378 121.223 0.202 0.000 2.292 83 L HA 0.522 4.790 4.340 -0.120 0.000 0.284 83 L C -0.566 176.372 176.870 0.114 0.000 1.065 83 L CA -0.129 54.829 54.840 0.197 0.000 0.806 83 L CB 1.318 43.539 42.059 0.271 0.000 1.175 83 L HN 0.706 nan 8.230 nan 0.000 0.431 84 D N 2.482 122.939 120.400 0.096 0.000 2.420 84 D HA 0.444 5.012 4.640 -0.120 0.000 0.255 84 D C 0.609 176.952 176.300 0.071 0.000 1.185 84 D CA 0.179 54.211 54.000 0.053 0.000 0.904 84 D CB 1.175 41.989 40.800 0.023 0.000 1.102 84 D HN 0.697 nan 8.370 nan 0.000 0.534 85 G N 2.788 111.635 108.800 0.078 0.000 2.168 85 G HA2 -0.190 3.698 3.960 -0.120 0.000 0.197 85 G HA3 -0.190 3.698 3.960 -0.120 0.000 0.197 85 G C -0.231 174.755 174.900 0.143 0.000 0.997 85 G CA -0.174 44.978 45.100 0.085 0.000 0.658 85 G HN 0.440 nan 8.290 nan 0.000 0.513 86 F N 3.104 123.062 119.950 0.013 0.000 2.529 86 F HA 0.693 5.144 4.527 -0.126 0.000 0.320 86 F C -2.216 173.591 175.800 0.011 0.000 1.118 86 F CA -2.396 55.612 58.000 0.014 0.000 0.915 86 F CB 2.501 41.507 39.000 0.010 0.000 1.161 86 F HN -0.040 nan 8.300 nan 0.000 0.445 87 P HA 0.276 nan 4.420 nan 0.000 0.277 87 P C -0.631 176.483 177.300 -0.310 0.000 1.240 87 P CA -0.321 62.336 63.100 -0.738 0.000 0.798 87 P CB 1.569 32.911 31.700 -0.596 0.000 0.979 88 R N 0.153 120.493 120.500 -0.267 0.000 2.565 88 R HA 0.229 4.497 4.340 -0.120 0.000 0.347 88 R C -0.217 176.019 176.300 -0.106 0.000 1.010 88 R CA 0.171 56.208 56.100 -0.106 0.000 1.126 88 R CB 0.627 30.905 30.300 -0.036 0.000 1.331 88 R HN 0.650 nan 8.270 nan 0.000 0.552 89 T N -2.626 111.833 114.554 -0.158 0.000 2.957 89 T HA 0.236 4.514 4.350 -0.120 0.000 0.336 89 T C 0.900 175.491 174.700 -0.182 0.000 1.462 89 T CA -0.843 61.179 62.100 -0.131 0.000 1.073 89 T CB 1.156 69.970 68.868 -0.090 0.000 1.319 89 T HN -0.287 nan 8.240 nan 0.000 0.485 90 I N 0.422 120.897 120.570 -0.158 0.000 2.208 90 I HA -0.039 4.059 4.170 -0.120 0.000 0.245 90 I C -0.700 175.328 176.117 -0.150 0.000 1.097 90 I CA 0.643 61.823 61.300 -0.200 0.000 1.363 90 I CB -2.600 35.365 38.000 -0.058 0.000 1.051 90 I HN 0.479 nan 8.210 nan 0.000 0.413 91 P HA -0.233 nan 4.420 nan 0.000 0.219 91 P C 1.850 179.118 177.300 -0.055 0.000 1.158 91 P CA 1.832 64.905 63.100 -0.044 0.000 0.895 91 P CB -0.054 31.631 31.700 -0.025 0.000 0.792 92 Q N -1.794 117.926 119.800 -0.133 0.000 2.172 92 Q HA -0.043 4.225 4.340 -0.120 0.000 0.200 92 Q C 2.178 178.048 176.000 -0.217 0.000 0.964 92 Q CA 1.366 57.050 55.803 -0.199 0.000 0.855 92 Q CB -0.497 27.908 28.738 -0.554 0.000 0.918 92 Q HN 0.189 nan 8.270 nan 0.000 0.444 93 A N 1.195 123.846 122.820 -0.283 0.000 1.897 93 A HA -0.178 4.070 4.320 -0.120 0.000 0.215 93 A C 1.550 179.097 177.584 -0.061 0.000 1.181 93 A CA 1.500 53.370 52.037 -0.279 0.000 0.620 93 A CB -0.232 18.239 19.000 -0.883 0.000 0.821 93 A HN 0.218 nan 8.150 nan 0.000 0.443 94 D N 0.171 120.566 120.400 -0.008 0.000 2.183 94 D HA 0.006 4.574 4.640 -0.120 0.000 0.203 94 D C 2.148 178.511 176.300 0.104 0.000 0.969 94 D CA 1.263 55.335 54.000 0.119 0.000 0.842 94 D CB -0.260 40.600 40.800 0.100 0.000 0.957 94 D HN 0.430 nan 8.370 nan 0.000 0.484 95 A N 0.760 123.634 122.820 0.090 0.000 1.930 95 A HA -0.110 4.138 4.320 -0.120 0.000 0.217 95 A C 2.196 179.866 177.584 0.144 0.000 1.175 95 A CA 0.986 53.089 52.037 0.111 0.000 0.627 95 A CB -0.441 18.635 19.000 0.127 0.000 0.815 95 A HN 0.132 nan 8.150 nan 0.000 0.443 96 M N -0.893 118.822 119.600 0.191 0.000 2.099 96 M HA -0.121 4.287 4.480 -0.120 0.000 0.262 96 M C 2.192 178.603 176.300 0.184 0.000 1.067 96 M CA 1.659 57.094 55.300 0.226 0.000 1.124 96 M CB -0.161 32.623 32.600 0.307 0.000 1.353 96 M HN 0.322 nan 8.290 nan 0.000 0.410 97 K N -0.110 120.401 120.400 0.186 0.000 2.020 97 K HA -0.202 4.046 4.320 -0.120 0.000 0.212 97 K C 1.872 178.539 176.600 0.112 0.000 1.050 97 K CA 1.473 57.856 56.287 0.160 0.000 0.929 97 K CB -0.206 32.395 32.500 0.168 0.000 0.714 97 K HN 0.325 nan 8.250 nan 0.000 0.443 98 E N 0.081 120.340 120.200 0.099 0.000 2.118 98 E HA -0.167 4.111 4.350 -0.120 0.000 0.195 98 E C 1.760 178.400 176.600 0.068 0.000 0.992 98 E CA 1.049 57.492 56.400 0.072 0.000 0.804 98 E CB -0.108 29.631 29.700 0.065 0.000 0.741 98 E HN 0.315 nan 8.360 nan 0.000 0.458 99 A N -0.154 122.714 122.820 0.080 0.000 2.172 99 A HA 0.080 4.328 4.320 -0.120 0.000 0.216 99 A C 1.709 179.336 177.584 0.071 0.000 1.154 99 A CA 1.426 53.505 52.037 0.070 0.000 0.701 99 A CB -0.305 18.742 19.000 0.078 0.000 0.789 99 A HN 0.319 nan 8.150 nan 0.000 0.465 100 G N -1.488 107.361 108.800 0.081 0.000 2.132 100 G HA2 -0.196 3.692 3.960 -0.120 0.000 0.228 100 G HA3 -0.196 3.692 3.960 -0.120 0.000 0.228 100 G C -0.027 174.930 174.900 0.095 0.000 1.000 100 G CA 0.145 45.291 45.100 0.076 0.000 0.693 100 G HN 0.464 nan 8.290 nan 0.000 0.515 101 I N 1.974 122.620 120.570 0.127 0.000 2.306 101 I HA 0.307 4.405 4.170 -0.120 0.000 0.288 101 I C 0.249 176.464 176.117 0.163 0.000 1.036 101 I CA -0.807 60.591 61.300 0.163 0.000 1.221 101 I CB 0.806 38.937 38.000 0.219 0.000 1.385 101 I HN 0.408 nan 8.210 nan 0.000 0.472 102 N N 6.558 125.329 118.700 0.119 0.000 2.399 102 N HA 0.643 5.311 4.740 -0.120 0.000 0.295 102 N C -0.749 174.794 175.510 0.055 0.000 1.048 102 N CA -0.773 52.334 53.050 0.095 0.000 0.886 102 N CB 1.898 40.421 38.487 0.060 0.000 1.185 102 N HN 0.266 nan 8.380 nan 0.000 0.487 103 V N -1.352 118.586 119.914 0.041 0.000 2.919 103 V HA 0.474 4.522 4.120 -0.120 0.000 0.316 103 V C 0.074 176.124 176.094 -0.074 0.000 1.077 103 V CA -0.722 61.554 62.300 -0.040 0.000 0.977 103 V CB 1.984 33.789 31.823 -0.031 0.000 1.039 103 V HN 0.701 nan 8.190 nan 0.000 0.441 104 D N 0.019 120.348 120.400 -0.119 0.000 2.183 104 D HA 0.078 4.646 4.640 -0.120 0.000 0.205 104 D C -0.464 175.562 176.300 -0.456 0.000 0.962 104 D CA 1.949 55.822 54.000 -0.212 0.000 0.849 104 D CB 0.298 41.019 40.800 -0.132 0.000 0.978 104 D HN 0.629 nan 8.370 nan 0.000 0.488 105 Y N -0.429 119.806 120.300 -0.109 0.000 2.512 105 Y HA 0.382 4.859 4.550 -0.121 0.000 0.348 105 Y C -0.407 175.392 175.900 -0.167 0.000 0.990 105 Y CA -0.879 57.145 58.100 -0.127 0.000 1.033 105 Y CB 2.406 40.775 38.460 -0.153 0.000 1.259 105 Y HN -0.407 nan 8.280 nan 0.000 0.461 106 V N 4.716 124.590 119.914 -0.067 0.000 2.577 106 V HA 0.517 4.566 4.120 -0.120 0.000 0.303 106 V C -0.886 174.993 176.094 -0.358 0.000 1.042 106 V CA -0.892 61.240 62.300 -0.279 0.000 0.872 106 V CB 1.893 33.451 31.823 -0.441 0.000 0.998 106 V HN 0.542 nan 8.190 nan 0.000 0.423 107 L N 3.746 124.807 121.223 -0.270 0.000 2.362 107 L HA 0.632 4.900 4.340 -0.120 0.000 0.275 107 L C -0.205 176.539 176.870 -0.210 0.000 0.998 107 L CA -0.334 54.352 54.840 -0.256 0.000 0.820 107 L CB 2.228 44.200 42.059 -0.144 0.000 1.270 107 L HN 0.655 nan 8.230 nan 0.000 0.415 108 E N 2.784 122.840 120.200 -0.239 0.000 2.133 108 E HA 0.409 4.687 4.350 -0.120 0.000 0.274 108 E C -1.628 174.919 176.600 -0.088 0.000 0.930 108 E CA -0.685 55.693 56.400 -0.037 0.000 0.770 108 E CB 1.156 30.921 29.700 0.108 0.000 1.104 108 E HN 0.305 nan 8.360 nan 0.000 0.403 109 F N 3.009 122.979 119.950 0.033 0.000 2.404 109 F HA 0.240 4.772 4.527 0.008 0.000 0.354 109 F C 0.380 176.205 175.800 0.042 0.000 1.122 109 F CA -0.669 57.348 58.000 0.028 0.000 1.080 109 F CB 1.248 40.255 39.000 0.012 0.000 1.131 109 F HN 0.426 nan 8.300 nan 0.000 0.471 110 D N 2.053 122.532 120.400 0.132 0.000 2.269 110 D HA 0.694 5.262 4.640 -0.120 0.000 0.244 110 D C -1.559 174.793 176.300 0.087 0.000 0.992 110 D CA -0.449 53.616 54.000 0.109 0.000 0.894 110 D CB 1.998 42.847 40.800 0.082 0.000 1.248 110 D HN 0.308 nan 8.370 nan 0.000 0.468 111 V N 3.417 123.373 119.914 0.069 0.000 2.851 111 V HA 0.493 4.541 4.120 -0.120 0.000 0.307 111 V C -2.350 173.769 176.094 0.041 0.000 1.129 111 V CA -1.524 60.801 62.300 0.042 0.000 0.932 111 V CB 2.508 34.352 31.823 0.036 0.000 1.024 111 V HN 0.630 nan 8.190 nan 0.000 0.426 112 P HA 0.221 nan 4.420 nan 0.000 0.276 112 P C 0.198 177.523 177.300 0.043 0.000 1.235 112 P CA 0.110 63.232 63.100 0.037 0.000 0.772 112 P CB 0.924 32.638 31.700 0.023 0.000 0.871 113 D N 1.418 121.853 120.400 0.060 0.000 2.276 113 D HA -0.263 4.305 4.640 -0.120 0.000 0.200 113 D C 1.845 178.180 176.300 0.058 0.000 1.004 113 D CA 1.663 55.706 54.000 0.072 0.000 0.898 113 D CB 0.202 41.058 40.800 0.092 0.000 0.906 113 D HN 0.578 nan 8.370 nan 0.000 0.457 114 E N 0.259 120.487 120.200 0.047 0.000 2.077 114 E HA -0.183 4.095 4.350 -0.120 0.000 0.193 114 E C 1.932 178.562 176.600 0.051 0.000 0.989 114 E CA 0.762 57.189 56.400 0.045 0.000 0.800 114 E CB -0.433 29.289 29.700 0.036 0.000 0.746 114 E HN 0.298 nan 8.360 nan 0.000 0.452 115 L N 1.247 122.496 121.223 0.043 0.000 2.201 115 L HA -0.046 4.222 4.340 -0.120 0.000 0.212 115 L C 2.538 179.448 176.870 0.067 0.000 1.105 115 L CA 1.023 55.896 54.840 0.055 0.000 0.775 115 L CB -0.519 41.555 42.059 0.024 0.000 0.913 115 L HN 0.124 nan 8.230 nan 0.000 0.440 116 I N -1.629 118.967 120.570 0.043 0.000 2.208 116 I HA -0.312 3.786 4.170 -0.120 0.000 0.245 116 I C 2.303 178.441 176.117 0.036 0.000 1.097 116 I CA 1.069 62.383 61.300 0.023 0.000 1.363 116 I CB -0.440 37.554 38.000 -0.011 0.000 1.051 116 I HN 0.029 nan 8.210 nan 0.000 0.413 117 V N 0.681 120.621 119.914 0.045 0.000 2.591 117 V HA -0.210 3.838 4.120 -0.120 0.000 0.249 117 V C 1.849 177.984 176.094 0.068 0.000 1.053 117 V CA 1.743 64.069 62.300 0.044 0.000 1.068 117 V CB -0.583 31.262 31.823 0.038 0.000 0.689 117 V HN 0.373 nan 8.190 nan 0.000 0.462 118 D N -0.324 120.137 120.400 0.101 0.000 2.123 118 D HA -0.083 4.485 4.640 -0.120 0.000 0.200 118 D C 2.392 178.819 176.300 0.212 0.000 0.976 118 D CA 0.679 54.764 54.000 0.143 0.000 0.831 118 D CB -0.264 40.659 40.800 0.206 0.000 0.974 118 D HN 0.190 nan 8.370 nan 0.000 0.469 119 R N 0.426 121.051 120.500 0.208 0.000 2.096 119 R HA -0.099 4.170 4.340 -0.120 0.000 0.240 119 R C 2.159 178.597 176.300 0.230 0.000 1.139 119 R CA 0.798 57.029 56.100 0.219 0.000 0.952 119 R CB -0.553 29.820 30.300 0.121 0.000 0.854 119 R HN 0.284 nan 8.270 nan 0.000 0.436 120 I N 0.526 121.167 120.570 0.120 0.000 2.277 120 I HA -0.156 3.942 4.170 -0.120 0.000 0.243 120 I C 2.520 178.661 176.117 0.039 0.000 1.094 120 I CA 1.016 62.355 61.300 0.066 0.000 1.393 120 I CB -1.343 36.672 38.000 0.025 0.000 1.078 120 I HN -0.006 nan 8.210 nan 0.000 0.417 121 V N -0.310 119.622 119.914 0.029 0.000 2.809 121 V HA 0.106 4.154 4.120 -0.120 0.000 0.256 121 V C 1.769 177.810 176.094 -0.088 0.000 1.080 121 V CA 1.476 63.765 62.300 -0.018 0.000 1.102 121 V CB -1.382 30.434 31.823 -0.010 0.000 0.705 121 V HN 0.347 nan 8.190 nan 0.000 0.475 122 G N 0.826 109.527 108.800 -0.164 0.000 3.496 122 G HA2 0.216 4.104 3.960 -0.120 0.000 0.273 122 G HA3 0.216 4.104 3.960 -0.120 0.000 0.273 122 G C 0.493 175.038 174.900 -0.592 0.000 1.279 122 G CA -0.441 44.372 45.100 -0.478 0.000 1.041 122 G HN 0.417 nan 8.290 nan 0.000 0.539 123 R N 0.886 121.250 120.500 -0.228 0.000 2.343 123 R HA 0.376 4.645 4.340 -0.120 0.000 0.320 123 R C -0.710 175.562 176.300 -0.046 0.000 0.956 123 R CA -0.656 55.386 56.100 -0.096 0.000 0.836 123 R CB 0.820 31.142 30.300 0.036 0.000 1.151 123 R HN 0.003 nan 8.270 nan 0.000 0.450 124 R N 2.648 123.143 120.500 -0.010 0.000 2.532 124 R HA 0.489 4.757 4.340 -0.120 0.000 0.295 124 R C -0.662 175.720 176.300 0.136 0.000 0.968 124 R CA -0.943 55.175 56.100 0.030 0.000 0.916 124 R CB 1.905 32.199 30.300 -0.010 0.000 1.124 124 R HN 0.315 nan 8.270 nan 0.000 0.463 125 V N 2.310 122.293 119.914 0.115 0.000 2.588 125 V HA 0.223 4.271 4.120 -0.120 0.000 0.304 125 V C 0.072 176.272 176.094 0.178 0.000 1.042 125 V CA -0.877 61.513 62.300 0.150 0.000 0.877 125 V CB 1.852 33.716 31.823 0.068 0.000 0.996 125 V HN 0.715 nan 8.190 nan 0.000 0.425 126 H N 4.267 123.427 119.070 0.149 0.000 2.820 126 H HA 0.424 4.907 4.556 -0.122 0.000 0.278 126 H C 0.978 176.345 175.328 0.065 0.000 1.142 126 H CA 0.093 56.196 56.048 0.091 0.000 1.346 126 H CB 1.454 31.298 29.762 0.136 0.000 1.438 126 H HN 0.867 nan 8.280 nan 0.000 0.473 127 A N 8.146 130.875 122.820 -0.152 0.000 1.849 127 A HA -0.170 4.079 4.320 -0.120 0.000 0.216 127 A C -0.251 177.158 177.584 -0.292 0.000 1.225 127 A CA 1.340 53.274 52.037 -0.172 0.000 0.653 127 A CB -1.715 17.227 19.000 -0.098 0.000 0.844 127 A HN 0.750 nan 8.150 nan 0.000 0.453 128 P HA -0.246 nan 4.420 nan 0.000 0.222 128 P C 1.443 178.628 177.300 -0.191 0.000 1.154 128 P CA 2.706 65.647 63.100 -0.264 0.000 0.874 128 P CB -0.412 31.152 31.700 -0.226 0.000 0.787 129 S N -3.048 112.502 115.700 -0.250 0.000 2.502 129 S HA 0.367 4.765 4.470 -0.120 0.000 0.215 129 S C 1.620 176.215 174.600 -0.007 0.000 1.009 129 S CA 0.464 58.638 58.200 -0.045 0.000 0.908 129 S CB -0.663 62.607 63.200 0.116 0.000 0.801 129 S HN 0.356 nan 8.310 nan 0.000 0.505 130 G N 1.628 110.408 108.800 -0.034 0.000 2.160 130 G HA2 -0.297 3.591 3.960 -0.120 0.000 0.251 130 G HA3 -0.297 3.591 3.960 -0.120 0.000 0.251 130 G C 0.009 174.931 174.900 0.037 0.000 1.008 130 G CA 0.034 45.134 45.100 0.000 0.000 0.724 130 G HN 0.595 nan 8.290 nan 0.000 0.514 131 R N -0.172 120.392 120.500 0.106 0.000 2.316 131 R HA 0.449 4.717 4.340 -0.120 0.000 0.314 131 R C 0.118 176.471 176.300 0.088 0.000 1.069 131 R CA -0.152 56.007 56.100 0.098 0.000 0.959 131 R CB 1.078 31.528 30.300 0.249 0.000 0.987 131 R HN 0.195 nan 8.270 nan 0.000 0.446 132 V N 6.532 126.398 119.914 -0.080 0.000 2.394 132 V HA 0.383 4.431 4.120 -0.120 0.000 0.282 132 V C -1.240 174.700 176.094 -0.257 0.000 1.031 132 V CA -0.336 61.932 62.300 -0.053 0.000 0.881 132 V CB 0.753 32.560 31.823 -0.027 0.000 0.982 132 V HN 0.627 nan 8.190 nan 0.000 0.451 133 Y N 4.933 125.258 120.300 0.043 0.000 2.598 133 Y HA 0.614 5.097 4.550 -0.111 0.000 0.340 133 Y C 0.114 176.048 175.900 0.057 0.000 1.038 133 Y CA -0.853 57.276 58.100 0.049 0.000 1.100 133 Y CB 1.558 40.029 38.460 0.019 0.000 1.281 133 Y HN 0.624 nan 8.280 nan 0.000 0.488 134 H N 1.083 120.246 119.070 0.155 0.000 2.667 134 H HA 0.279 4.758 4.556 -0.129 0.000 0.353 134 H C 0.611 175.939 175.328 -0.001 0.000 1.072 134 H CA -0.444 55.624 56.048 0.034 0.000 1.214 134 H CB 2.372 32.149 29.762 0.025 0.000 1.600 134 H HN 0.675 nan 8.280 nan 0.000 0.527 135 V N 3.173 122.844 119.914 -0.406 0.000 2.392 135 V HA -0.204 3.844 4.120 -0.120 0.000 0.249 135 V C 1.328 177.377 176.094 -0.074 0.000 1.059 135 V CA 1.845 64.021 62.300 -0.206 0.000 1.051 135 V CB -0.353 31.311 31.823 -0.266 0.000 0.658 135 V HN 0.569 nan 8.190 nan 0.000 0.455 136 K N -1.164 119.211 120.400 -0.040 0.000 2.313 136 K HA 0.349 4.597 4.320 -0.120 0.000 0.197 136 K C 1.557 178.310 176.600 0.255 0.000 1.061 136 K CA 0.584 56.890 56.287 0.032 0.000 0.980 136 K CB 0.116 32.508 32.500 -0.180 0.000 0.888 136 K HN 0.458 nan 8.250 nan 0.000 0.502 137 F N 0.276 120.418 119.950 0.320 0.000 2.720 137 F HA 0.277 4.721 4.527 -0.139 0.000 0.301 137 F C 0.192 176.029 175.800 0.061 0.000 1.103 137 F CA -0.571 57.462 58.000 0.055 0.000 1.291 137 F CB 0.204 39.063 39.000 -0.236 0.000 1.086 137 F HN -0.088 nan 8.300 nan 0.000 0.592 138 N N 0.025 118.907 118.700 0.302 0.000 2.805 138 N HA 0.212 4.880 4.740 -0.120 0.000 0.216 138 N C -3.291 172.357 175.510 0.230 0.000 1.447 138 N CA -1.040 52.130 53.050 0.201 0.000 0.785 138 N CB 0.983 39.565 38.487 0.158 0.000 1.458 138 N HN -0.195 nan 8.380 nan 0.000 0.547 139 P HA 0.385 nan 4.420 nan 0.000 0.279 139 P C -2.527 174.919 177.300 0.244 0.000 1.252 139 P CA -1.084 62.131 63.100 0.191 0.000 0.811 139 P CB 0.435 32.196 31.700 0.101 0.000 1.035 140 P HA 0.061 nan 4.420 nan 0.000 0.271 140 P C 0.140 177.453 177.300 0.022 0.000 1.233 140 P CA 0.061 63.169 63.100 0.013 0.000 0.789 140 P CB 1.079 32.527 31.700 -0.420 0.000 0.951 141 K N -0.279 120.135 120.400 0.022 0.000 2.228 141 K HA 0.103 4.351 4.320 -0.120 0.000 0.202 141 K C 0.286 176.875 176.600 -0.017 0.000 1.051 141 K CA 0.746 57.041 56.287 0.013 0.000 0.960 141 K CB 0.080 32.591 32.500 0.019 0.000 0.743 141 K HN 0.256 nan 8.250 nan 0.000 0.458 142 V N 2.005 121.890 119.914 -0.049 0.000 2.487 142 V HA 0.114 4.162 4.120 -0.120 0.000 0.298 142 V C -0.332 175.709 176.094 -0.089 0.000 1.028 142 V CA -1.087 61.178 62.300 -0.058 0.000 0.860 142 V CB 1.656 33.442 31.823 -0.062 0.000 0.991 142 V HN 0.138 nan 8.190 nan 0.000 0.427 143 E N 3.039 123.196 120.200 -0.073 0.000 2.415 143 E HA 0.329 4.607 4.350 -0.120 0.000 0.260 143 E C 1.266 177.805 176.600 -0.103 0.000 1.016 143 E CA 1.165 57.514 56.400 -0.086 0.000 0.924 143 E CB 0.326 29.991 29.700 -0.059 0.000 0.961 143 E HN 1.077 nan 8.360 nan 0.000 0.459 144 G N 4.265 112.981 108.800 -0.139 0.000 2.234 144 G HA2 -0.206 3.682 3.960 -0.120 0.000 0.235 144 G HA3 -0.206 3.682 3.960 -0.120 0.000 0.235 144 G C -0.033 174.769 174.900 -0.162 0.000 0.997 144 G CA 0.068 45.089 45.100 -0.132 0.000 0.623 144 G HN 0.477 nan 8.290 nan 0.000 0.514 145 K N 1.064 121.353 120.400 -0.186 0.000 2.156 145 K HA 0.519 4.767 4.320 -0.120 0.000 0.254 145 K C -0.654 175.767 176.600 -0.299 0.000 0.950 145 K CA -0.699 55.472 56.287 -0.192 0.000 0.849 145 K CB 1.959 34.380 32.500 -0.132 0.000 1.100 145 K HN 0.311 nan 8.250 nan 0.000 0.434 146 D N 0.406 120.618 120.400 -0.312 0.000 2.341 146 D HA 0.033 4.601 4.640 -0.120 0.000 0.245 146 D C 0.265 176.458 176.300 -0.178 0.000 1.106 146 D CA -0.007 53.783 54.000 -0.350 0.000 0.905 146 D CB 0.868 41.377 40.800 -0.484 0.000 1.202 146 D HN 0.283 nan 8.370 nan 0.000 0.426 147 D N 1.901 122.291 120.400 -0.017 0.000 2.219 147 D HA -0.083 4.485 4.640 -0.120 0.000 0.205 147 D C 1.559 177.866 176.300 0.011 0.000 0.970 147 D CA 0.764 54.788 54.000 0.040 0.000 0.851 147 D CB 0.255 41.146 40.800 0.151 0.000 0.943 147 D HN 0.235 nan 8.370 nan 0.000 0.488 148 V N -0.119 119.792 119.914 -0.005 0.000 2.690 148 V HA -0.040 4.008 4.120 -0.120 0.000 0.240 148 V C 2.279 178.349 176.094 -0.040 0.000 1.078 148 V CA 1.546 63.841 62.300 -0.008 0.000 1.102 148 V CB -0.148 31.690 31.823 0.026 0.000 0.800 148 V HN 0.262 nan 8.190 nan 0.000 0.479 149 T N -2.137 112.356 114.554 -0.102 0.000 3.107 149 T HA 0.263 4.541 4.350 -0.120 0.000 0.249 149 T C 1.656 176.295 174.700 -0.100 0.000 1.096 149 T CA 0.959 63.008 62.100 -0.085 0.000 1.012 149 T CB 0.479 69.308 68.868 -0.065 0.000 0.977 149 T HN 0.948 nan 8.240 nan 0.000 0.527 150 G N 1.333 110.056 108.800 -0.127 0.000 2.196 150 G HA2 -0.286 3.602 3.960 -0.120 0.000 0.268 150 G HA3 -0.286 3.602 3.960 -0.120 0.000 0.268 150 G C -0.170 174.658 174.900 -0.119 0.000 0.975 150 G CA 0.464 45.500 45.100 -0.108 0.000 0.648 150 G HN 0.683 nan 8.290 nan 0.000 0.538 151 E N 1.018 121.121 120.200 -0.163 0.000 2.331 151 E HA 0.371 4.650 4.350 -0.120 0.000 0.272 151 E C 0.403 176.951 176.600 -0.087 0.000 1.036 151 E CA -0.643 55.710 56.400 -0.078 0.000 0.864 151 E CB 0.754 30.485 29.700 0.052 0.000 1.035 151 E HN 0.304 nan 8.360 nan 0.000 0.408 152 E N 1.925 122.109 120.200 -0.026 0.000 2.534 152 E HA -0.067 4.211 4.350 -0.120 0.000 0.264 152 E C -0.261 176.354 176.600 0.025 0.000 0.981 152 E CA 0.522 56.906 56.400 -0.027 0.000 0.948 152 E CB 0.462 30.154 29.700 -0.014 0.000 0.934 152 E HN 0.326 nan 8.360 nan 0.000 0.459 153 L N 1.991 123.194 121.223 -0.033 0.000 2.379 153 L HA 0.329 4.597 4.340 -0.120 0.000 0.269 153 L C 0.972 177.841 176.870 -0.001 0.000 1.084 153 L CA -0.486 54.351 54.840 -0.004 0.000 0.802 153 L CB 1.135 43.126 42.059 -0.113 0.000 1.175 153 L HN 0.581 nan 8.230 nan 0.000 0.448 154 T N -2.250 112.315 114.554 0.018 0.000 2.807 154 T HA 0.646 4.924 4.350 -0.120 0.000 0.277 154 T C -0.383 174.315 174.700 -0.004 0.000 1.006 154 T CA -0.773 61.327 62.100 0.001 0.000 1.006 154 T CB 1.860 70.730 68.868 0.003 0.000 1.274 154 T HN 0.491 nan 8.240 nan 0.000 0.569 155 T N 0.882 115.429 114.554 -0.012 0.000 2.861 155 T HA 0.549 4.827 4.350 -0.120 0.000 0.287 155 T C -0.169 174.525 174.700 -0.011 0.000 1.003 155 T CA -0.839 61.252 62.100 -0.016 0.000 0.977 155 T CB 1.422 70.273 68.868 -0.028 0.000 0.996 155 T HN 0.522 nan 8.240 nan 0.000 0.448 156 R N 1.666 122.162 120.500 -0.007 0.000 2.641 156 R HA 0.235 4.503 4.340 -0.120 0.000 0.269 156 R C 1.180 177.475 176.300 -0.007 0.000 1.074 156 R CA -0.747 55.350 56.100 -0.006 0.000 1.133 156 R CB 0.577 30.876 30.300 -0.002 0.000 1.029 156 R HN 0.470 nan 8.270 nan 0.000 0.488 157 K N 1.645 122.042 120.400 -0.006 0.000 2.228 157 K HA -0.081 4.167 4.320 -0.120 0.000 0.202 157 K C 0.701 177.299 176.600 -0.003 0.000 1.051 157 K CA 1.093 57.377 56.287 -0.005 0.000 0.960 157 K CB 0.033 32.530 32.500 -0.004 0.000 0.743 157 K HN 0.629 nan 8.250 nan 0.000 0.458 158 D N 1.171 121.570 120.400 -0.002 0.000 2.355 158 D HA -0.063 4.505 4.640 -0.120 0.000 0.218 158 D C 0.019 176.318 176.300 -0.002 0.000 1.004 158 D CA 0.280 54.280 54.000 -0.001 0.000 0.880 158 D CB -0.065 40.736 40.800 0.001 0.000 0.911 158 D HN 0.044 nan 8.370 nan 0.000 0.528 159 D N 1.070 121.467 120.400 -0.004 0.000 2.434 159 D HA 0.041 4.609 4.640 -0.120 0.000 0.232 159 D C 0.166 176.461 176.300 -0.008 0.000 1.166 159 D CA 0.100 54.096 54.000 -0.005 0.000 0.830 159 D CB 0.231 41.027 40.800 -0.008 0.000 0.960 159 D HN 0.091 nan 8.370 nan 0.000 0.497 160 Q N 0.485 120.281 119.800 -0.006 0.000 2.256 160 Q HA 0.111 4.379 4.340 -0.120 0.000 0.254 160 Q C 1.167 177.165 176.000 -0.003 0.000 0.916 160 Q CA -0.195 55.604 55.803 -0.007 0.000 0.932 160 Q CB 2.013 30.748 28.738 -0.006 0.000 1.207 160 Q HN 0.218 nan 8.270 nan 0.000 0.426 161 E N 2.189 122.388 120.200 -0.002 0.000 2.108 161 E HA -0.284 3.994 4.350 -0.120 0.000 0.203 161 E C 0.747 177.351 176.600 0.007 0.000 1.022 161 E CA 1.365 57.767 56.400 0.004 0.000 0.823 161 E CB 0.468 30.170 29.700 0.005 0.000 0.744 161 E HN 0.461 nan 8.360 nan 0.000 0.456 162 E N -0.444 119.760 120.200 0.006 0.000 2.274 162 E HA -0.072 4.206 4.350 -0.120 0.000 0.194 162 E C 1.944 178.549 176.600 0.008 0.000 0.996 162 E CA 0.941 57.347 56.400 0.009 0.000 0.840 162 E CB -0.071 29.634 29.700 0.009 0.000 0.772 162 E HN 0.291 nan 8.360 nan 0.000 0.491 163 T N 0.225 114.783 114.554 0.005 0.000 2.812 163 T HA -0.074 4.204 4.350 -0.120 0.000 0.264 163 T C 2.088 176.790 174.700 0.003 0.000 1.042 163 T CA 1.055 63.158 62.100 0.005 0.000 1.140 163 T CB -0.179 68.691 68.868 0.003 0.000 0.870 163 T HN -0.018 nan 8.240 nan 0.000 0.445 164 V N 2.163 122.077 119.914 0.001 0.000 2.282 164 V HA -0.245 3.804 4.120 -0.120 0.000 0.249 164 V C 2.688 178.779 176.094 -0.004 0.000 1.057 164 V CA 1.689 63.986 62.300 -0.004 0.000 1.032 164 V CB -0.610 31.212 31.823 -0.000 0.000 0.645 164 V HN 0.440 nan 8.190 nan 0.000 0.447 165 R N 0.167 120.671 120.500 0.007 0.000 2.081 165 R HA -0.156 4.112 4.340 -0.120 0.000 0.235 165 R C 2.355 178.664 176.300 0.015 0.000 1.131 165 R CA 1.302 57.411 56.100 0.015 0.000 0.960 165 R CB -0.454 29.860 30.300 0.023 0.000 0.856 165 R HN 0.504 nan 8.270 nan 0.000 0.436 166 K N 0.503 120.912 120.400 0.014 0.000 2.147 166 K HA -0.084 4.164 4.320 -0.120 0.000 0.205 166 K C 2.215 178.824 176.600 0.014 0.000 1.049 166 K CA 0.961 57.258 56.287 0.017 0.000 0.936 166 K CB -0.038 32.472 32.500 0.015 0.000 0.722 166 K HN 0.195 nan 8.250 nan 0.000 0.446 167 R N 0.664 121.167 120.500 0.004 0.000 2.075 167 R HA -0.037 4.231 4.340 -0.120 0.000 0.232 167 R C 2.388 178.682 176.300 -0.011 0.000 1.126 167 R CA 0.800 56.902 56.100 0.004 0.000 0.963 167 R CB -0.397 29.897 30.300 -0.009 0.000 0.858 167 R HN 0.200 nan 8.270 nan 0.000 0.435 168 L N 0.611 121.802 121.223 -0.054 0.000 2.083 168 L HA -0.166 4.102 4.340 -0.120 0.000 0.209 168 L C 2.469 179.225 176.870 -0.191 0.000 1.083 168 L CA 0.943 55.686 54.840 -0.163 0.000 0.752 168 L CB -0.257 41.736 42.059 -0.110 0.000 0.899 168 L HN 0.086 nan 8.230 nan 0.000 0.433 169 V N -0.184 119.724 119.914 -0.011 0.000 2.270 169 V HA -0.299 3.749 4.120 -0.120 0.000 0.245 169 V C 2.416 178.545 176.094 0.058 0.000 1.043 169 V CA 2.181 64.525 62.300 0.072 0.000 1.014 169 V CB 0.073 31.941 31.823 0.076 0.000 0.645 169 V HN 0.481 nan 8.190 nan 0.000 0.447 170 E N -0.790 119.433 120.200 0.038 0.000 2.070 170 E HA -0.312 3.967 4.350 -0.120 0.000 0.197 170 E C 2.020 178.637 176.600 0.028 0.000 1.004 170 E CA 2.281 58.701 56.400 0.033 0.000 0.805 170 E CB -0.603 29.117 29.700 0.034 0.000 0.744 170 E HN 0.765 nan 8.360 nan 0.000 0.451 171 Y N 0.365 120.616 120.300 -0.082 0.000 2.081 171 Y HA -0.300 4.194 4.550 -0.093 0.000 0.280 171 Y C 2.104 177.999 175.900 -0.010 0.000 1.163 171 Y CA 2.632 60.679 58.100 -0.088 0.000 1.135 171 Y CB -0.678 37.668 38.460 -0.191 0.000 0.970 171 Y HN 0.279 nan 8.280 nan 0.000 0.498 172 H N -0.877 118.166 119.070 -0.046 0.000 2.422 172 H HA -0.168 4.319 4.556 -0.116 0.000 0.298 172 H C 2.029 177.273 175.328 -0.141 0.000 1.098 172 H CA 1.458 57.444 56.048 -0.104 0.000 1.315 172 H CB 0.106 29.900 29.762 0.054 0.000 1.382 172 H HN 0.543 nan 8.280 nan 0.000 0.523 173 Q N -0.795 119.015 119.800 0.017 0.000 2.204 173 Q HA -0.019 4.250 4.340 -0.120 0.000 0.198 173 Q C 1.796 177.761 176.000 -0.059 0.000 0.946 173 Q CA 0.587 56.385 55.803 -0.009 0.000 0.859 173 Q CB 0.370 29.114 28.738 0.011 0.000 0.946 173 Q HN 0.360 nan 8.270 nan 0.000 0.474 174 M N -0.197 119.347 119.600 -0.093 0.000 2.240 174 M HA 0.016 4.424 4.480 -0.120 0.000 0.257 174 M C 2.004 178.224 176.300 -0.134 0.000 1.107 174 M CA 1.501 56.746 55.300 -0.091 0.000 1.169 174 M CB -0.878 31.687 32.600 -0.059 0.000 1.307 174 M HN 0.098 nan 8.290 nan 0.000 0.447 175 T N 0.320 114.737 114.554 -0.229 0.000 3.009 175 T HA 0.209 4.488 4.350 -0.120 0.000 0.258 175 T C 1.902 176.402 174.700 -0.332 0.000 1.063 175 T CA 0.908 62.864 62.100 -0.240 0.000 1.139 175 T CB -0.272 68.508 68.868 -0.147 0.000 0.890 175 T HN 0.348 nan 8.240 nan 0.000 0.471 176 A N 2.425 124.940 122.820 -0.508 0.000 1.978 176 A HA 0.012 4.260 4.320 -0.120 0.000 0.220 176 A C 0.074 177.617 177.584 -0.068 0.000 1.170 176 A CA 1.080 52.950 52.037 -0.279 0.000 0.636 176 A CB -1.556 17.333 19.000 -0.185 0.000 0.810 176 A HN 0.362 nan 8.150 nan 0.000 0.448 177 P HA -0.101 nan 4.420 nan 0.000 0.221 177 P C 1.133 178.467 177.300 0.056 0.000 1.145 177 P CA 0.676 63.777 63.100 0.002 0.000 0.795 177 P CB -0.105 31.589 31.700 -0.011 0.000 0.775 178 L N -1.797 119.458 121.223 0.054 0.000 2.362 178 L HA -0.113 4.155 4.340 -0.120 0.000 0.219 178 L C 2.099 179.164 176.870 0.325 0.000 1.134 178 L CA 0.854 55.781 54.840 0.146 0.000 0.807 178 L CB -0.638 41.511 42.059 0.150 0.000 0.927 178 L HN 0.002 nan 8.230 nan 0.000 0.447 179 I N -0.094 120.635 120.570 0.265 0.000 2.202 179 I HA -0.182 3.916 4.170 -0.120 0.000 0.242 179 I C 2.693 178.930 176.117 0.199 0.000 1.091 179 I CA 1.465 62.957 61.300 0.321 0.000 1.368 179 I CB -0.864 37.273 38.000 0.228 0.000 1.058 179 I HN 0.231 nan 8.210 nan 0.000 0.410 180 G N -0.052 108.814 108.800 0.110 0.000 2.446 180 G HA2 -0.346 3.542 3.960 -0.120 0.000 0.217 180 G HA3 -0.346 3.542 3.960 -0.120 0.000 0.217 180 G C 1.638 176.567 174.900 0.048 0.000 1.168 180 G CA 0.947 46.071 45.100 0.039 0.000 0.771 180 G HN 0.325 nan 8.290 nan 0.000 0.551 181 Y N 0.464 120.724 120.300 -0.067 0.000 2.030 181 Y HA -0.257 4.223 4.550 -0.117 0.000 0.274 181 Y C 2.665 178.418 175.900 -0.244 0.000 1.153 181 Y CA 2.077 60.051 58.100 -0.211 0.000 1.115 181 Y CB -0.450 37.798 38.460 -0.354 0.000 0.969 181 Y HN 0.251 nan 8.280 nan 0.000 0.488 182 Y N -0.680 119.880 120.300 0.434 0.000 2.373 182 Y HA -0.144 4.338 4.550 -0.114 0.000 0.293 182 Y C 2.702 178.776 175.900 0.289 0.000 1.129 182 Y CA 1.346 59.690 58.100 0.406 0.000 1.226 182 Y CB -0.598 38.131 38.460 0.449 0.000 1.000 182 Y HN 0.092 nan 8.280 nan 0.000 0.549 183 S N -0.254 115.529 115.700 0.137 0.000 2.368 183 S HA -0.147 4.251 4.470 -0.120 0.000 0.224 183 S C 1.988 176.543 174.600 -0.075 0.000 1.029 183 S CA 0.894 59.007 58.200 -0.145 0.000 0.988 183 S CB -0.126 62.873 63.200 -0.334 0.000 0.838 183 S HN 0.369 nan 8.310 nan 0.000 0.462 184 K N 1.107 121.450 120.400 -0.096 0.000 2.074 184 K HA -0.144 4.105 4.320 -0.120 0.000 0.209 184 K C 1.991 178.531 176.600 -0.101 0.000 1.048 184 K CA 1.122 57.337 56.287 -0.120 0.000 0.926 184 K CB -0.243 32.144 32.500 -0.189 0.000 0.713 184 K HN 0.389 nan 8.250 nan 0.000 0.444 185 E N 0.331 120.477 120.200 -0.090 0.000 2.072 185 E HA -0.116 4.162 4.350 -0.120 0.000 0.191 185 E C 2.067 178.684 176.600 0.028 0.000 0.985 185 E CA 0.955 57.333 56.400 -0.038 0.000 0.801 185 E CB -0.150 29.564 29.700 0.024 0.000 0.750 185 E HN 0.285 nan 8.360 nan 0.000 0.452 186 A N 1.493 124.365 122.820 0.086 0.000 1.972 186 A HA -0.209 4.039 4.320 -0.120 0.000 0.219 186 A C 2.011 179.606 177.584 0.019 0.000 1.169 186 A CA 1.458 53.544 52.037 0.082 0.000 0.635 186 A CB -0.382 18.711 19.000 0.155 0.000 0.810 186 A HN 0.204 nan 8.150 nan 0.000 0.446 187 E N -0.222 119.972 120.200 -0.010 0.000 2.047 187 E HA -0.062 4.216 4.350 -0.120 0.000 0.191 187 E C 2.153 178.736 176.600 -0.029 0.000 0.987 187 E CA 0.863 57.245 56.400 -0.030 0.000 0.799 187 E CB -0.300 29.371 29.700 -0.049 0.000 0.752 187 E HN 0.579 nan 8.360 nan 0.000 0.449 188 A N 0.229 123.027 122.820 -0.036 0.000 2.234 188 A HA -0.003 4.245 4.320 -0.120 0.000 0.216 188 A C 1.825 179.394 177.584 -0.024 0.000 1.167 188 A CA 1.343 53.359 52.037 -0.036 0.000 0.698 188 A CB -0.652 18.319 19.000 -0.048 0.000 0.779 188 A HN 0.438 nan 8.150 nan 0.000 0.475 189 G N -1.223 107.566 108.800 -0.018 0.000 2.195 189 G HA2 -0.258 3.630 3.960 -0.120 0.000 0.224 189 G HA3 -0.258 3.630 3.960 -0.120 0.000 0.224 189 G C 0.716 175.605 174.900 -0.017 0.000 0.990 189 G CA 0.446 45.535 45.100 -0.019 0.000 0.639 189 G HN 0.455 nan 8.290 nan 0.000 0.514 190 N N 0.162 118.859 118.700 -0.005 0.000 2.457 190 N HA 0.170 4.838 4.740 -0.120 0.000 0.180 190 N C 0.979 176.493 175.510 0.007 0.000 1.050 190 N CA 1.650 54.704 53.050 0.007 0.000 0.906 190 N CB 0.335 38.837 38.487 0.025 0.000 0.968 190 N HN 0.673 nan 8.380 nan 0.000 0.445 191 T N -1.187 113.364 114.554 -0.004 0.000 2.649 191 T HA 0.435 4.713 4.350 -0.120 0.000 0.305 191 T C -1.726 172.918 174.700 -0.092 0.000 1.409 191 T CA -0.621 61.449 62.100 -0.050 0.000 1.021 191 T CB 0.807 69.702 68.868 0.045 0.000 1.726 191 T HN -0.266 nan 8.240 nan 0.000 0.475 192 K N 0.246 120.540 120.400 -0.177 0.000 2.375 192 K HA 0.722 4.970 4.320 -0.120 0.000 0.249 192 K C -1.988 174.632 176.600 0.033 0.000 0.942 192 K CA -0.545 55.654 56.287 -0.146 0.000 0.806 192 K CB 1.708 33.959 32.500 -0.415 0.000 1.227 192 K HN 0.501 nan 8.250 nan 0.000 0.430 193 Y N 0.760 121.065 120.300 0.008 0.000 2.462 193 Y HA 0.746 5.227 4.550 -0.116 0.000 0.346 193 Y C -1.252 174.681 175.900 0.054 0.000 0.976 193 Y CA -0.707 57.424 58.100 0.051 0.000 1.044 193 Y CB 1.912 40.405 38.460 0.055 0.000 1.230 193 Y HN 0.660 nan 8.280 nan 0.000 0.455 194 A N 5.318 128.252 122.820 0.191 0.000 2.572 194 A HA 0.691 4.939 4.320 -0.120 0.000 0.295 194 A C -1.795 175.839 177.584 0.084 0.000 1.072 194 A CA -0.976 51.151 52.037 0.150 0.000 0.691 194 A CB 1.997 21.023 19.000 0.043 0.000 1.291 194 A HN 0.515 nan 8.150 nan 0.000 0.404 195 K N 0.903 121.348 120.400 0.075 0.000 2.270 195 K HA 0.690 4.939 4.320 -0.120 0.000 0.255 195 K C -1.279 175.260 176.600 -0.100 0.000 0.936 195 K CA -0.361 55.938 56.287 0.019 0.000 0.809 195 K CB 1.865 34.425 32.500 0.100 0.000 1.131 195 K HN 0.847 nan 8.250 nan 0.000 0.427 196 V N -0.204 119.578 119.914 -0.220 0.000 2.789 196 V HA 0.313 4.361 4.120 -0.120 0.000 0.311 196 V C -0.490 175.520 176.094 -0.140 0.000 1.073 196 V CA -1.183 60.969 62.300 -0.248 0.000 0.921 196 V CB 1.799 33.319 31.823 -0.505 0.000 1.009 196 V HN 0.635 nan 8.190 nan 0.000 0.426 197 D N 3.287 123.649 120.400 -0.063 0.000 2.383 197 D HA 0.353 4.922 4.640 -0.120 0.000 0.245 197 D C 1.373 177.690 176.300 0.028 0.000 1.263 197 D CA 0.726 54.719 54.000 -0.012 0.000 0.936 197 D CB 1.124 41.916 40.800 -0.013 0.000 1.053 197 D HN 0.877 nan 8.370 nan 0.000 0.507 198 G N 2.345 111.191 108.800 0.077 0.000 2.653 198 G HA2 -0.190 3.698 3.960 -0.120 0.000 0.212 198 G HA3 -0.190 3.698 3.960 -0.120 0.000 0.212 198 G C 1.294 176.218 174.900 0.040 0.000 1.138 198 G CA 1.064 46.243 45.100 0.131 0.000 0.782 198 G HN 0.552 nan 8.290 nan 0.000 0.535 199 T N -2.414 112.139 114.554 -0.002 0.000 3.044 199 T HA 0.272 4.550 4.350 -0.120 0.000 0.250 199 T C 1.002 175.658 174.700 -0.073 0.000 1.081 199 T CA -0.189 61.877 62.100 -0.058 0.000 1.040 199 T CB 0.392 69.226 68.868 -0.057 0.000 0.962 199 T HN 0.163 nan 8.240 nan 0.000 0.506 200 K N 2.143 122.519 120.400 -0.039 0.000 2.202 200 K HA 0.355 4.603 4.320 -0.120 0.000 0.264 200 K C -2.600 173.968 176.600 -0.052 0.000 1.010 200 K CA -2.012 54.249 56.287 -0.045 0.000 0.940 200 K CB -0.105 32.379 32.500 -0.027 0.000 0.983 200 K HN -0.013 nan 8.250 nan 0.000 0.475 201 P HA -0.202 nan 4.420 nan 0.000 0.261 201 P C 0.683 177.959 177.300 -0.040 0.000 1.133 201 P CA 0.288 63.357 63.100 -0.051 0.000 0.756 201 P CB 0.251 31.923 31.700 -0.046 0.000 0.726 202 V N 4.084 123.975 119.914 -0.038 0.000 2.363 202 V HA -0.376 3.672 4.120 -0.120 0.000 0.254 202 V C 2.280 178.332 176.094 -0.070 0.000 1.074 202 V CA 2.561 64.838 62.300 -0.038 0.000 1.069 202 V CB -1.450 30.352 31.823 -0.036 0.000 0.659 202 V HN 0.731 nan 8.190 nan 0.000 0.455 203 A N -0.488 122.288 122.820 -0.072 0.000 1.865 203 A HA -0.281 3.967 4.320 -0.120 0.000 0.217 203 A C 2.233 179.758 177.584 -0.098 0.000 1.191 203 A CA 2.168 54.149 52.037 -0.094 0.000 0.623 203 A CB -0.480 18.480 19.000 -0.066 0.000 0.826 203 A HN 0.643 nan 8.150 nan 0.000 0.444 204 E N -0.482 119.680 120.200 -0.064 0.000 2.046 204 E HA -0.084 4.194 4.350 -0.120 0.000 0.190 204 E C 2.029 178.604 176.600 -0.041 0.000 0.982 204 E CA 1.163 57.534 56.400 -0.049 0.000 0.800 204 E CB -0.258 29.420 29.700 -0.036 0.000 0.756 204 E HN 0.409 nan 8.360 nan 0.000 0.449 205 V N 1.559 121.460 119.914 -0.021 0.000 2.392 205 V HA -0.289 3.759 4.120 -0.120 0.000 0.249 205 V C 2.421 178.525 176.094 0.017 0.000 1.059 205 V CA 2.076 64.391 62.300 0.024 0.000 1.051 205 V CB -0.648 31.233 31.823 0.097 0.000 0.658 205 V HN 0.209 nan 8.190 nan 0.000 0.455 206 R N 0.583 121.026 120.500 -0.095 0.000 2.096 206 R HA -0.145 4.123 4.340 -0.120 0.000 0.235 206 R C 2.217 178.383 176.300 -0.223 0.000 1.127 206 R CA 1.642 57.544 56.100 -0.331 0.000 0.968 206 R CB -0.402 29.520 30.300 -0.630 0.000 0.861 206 R HN 0.487 nan 8.270 nan 0.000 0.440 207 A N 1.063 123.809 122.820 -0.123 0.000 1.854 207 A HA -0.122 4.126 4.320 -0.120 0.000 0.214 207 A C 1.606 179.203 177.584 0.022 0.000 1.192 207 A CA 1.592 53.605 52.037 -0.041 0.000 0.611 207 A CB -0.523 18.452 19.000 -0.041 0.000 0.832 207 A HN 0.398 nan 8.150 nan 0.000 0.442 208 D N 0.467 120.872 120.400 0.008 0.000 2.149 208 D HA -0.181 4.387 4.640 -0.120 0.000 0.194 208 D C 1.854 178.170 176.300 0.025 0.000 1.001 208 D CA 1.224 55.227 54.000 0.006 0.000 0.849 208 D CB -0.477 40.312 40.800 -0.018 0.000 0.939 208 D HN 0.447 nan 8.370 nan 0.000 0.449 209 L N 0.623 121.898 121.223 0.087 0.000 2.093 209 L HA -0.138 4.130 4.340 -0.120 0.000 0.208 209 L C 2.357 179.324 176.870 0.161 0.000 1.085 209 L CA 1.084 56.002 54.840 0.129 0.000 0.755 209 L CB -0.351 41.897 42.059 0.316 0.000 0.904 209 L HN 0.061 nan 8.230 nan 0.000 0.435 210 E N 0.321 120.693 120.200 0.286 0.000 2.077 210 E HA -0.223 4.056 4.350 -0.120 0.000 0.193 210 E C 2.034 178.708 176.600 0.124 0.000 0.989 210 E CA 0.968 57.545 56.400 0.295 0.000 0.800 210 E CB -0.028 29.854 29.700 0.303 0.000 0.746 210 E HN 0.409 nan 8.360 nan 0.000 0.452 211 K N 0.264 120.711 120.400 0.078 0.000 2.442 211 K HA -0.110 4.138 4.320 -0.120 0.000 0.199 211 K C 1.860 178.457 176.600 -0.005 0.000 1.044 211 K CA 0.711 57.018 56.287 0.033 0.000 0.941 211 K CB 0.064 32.577 32.500 0.022 0.000 0.759 211 K HN 0.191 nan 8.250 nan 0.000 0.472 212 I N -0.299 120.238 120.570 -0.055 0.000 2.681 212 I HA -0.170 3.928 4.170 -0.120 0.000 0.247 212 I C 1.701 177.664 176.117 -0.257 0.000 1.091 212 I CA 0.225 61.448 61.300 -0.128 0.000 1.442 212 I CB -0.016 37.876 38.000 -0.180 0.000 1.219 212 I HN -0.015 nan 8.210 nan 0.000 0.451 213 L N 0.573 121.555 121.223 -0.401 0.000 1.973 213 L HA 0.124 4.392 4.340 -0.120 0.000 0.208 213 L C 1.090 177.812 176.870 -0.246 0.000 1.073 213 L CA 1.773 56.257 54.840 -0.593 0.000 0.746 213 L CB -2.027 39.406 42.059 -1.043 0.000 0.891 213 L HN 0.459 nan 8.230 nan 0.000 0.433 214 G N 0.000 108.771 108.800 -0.048 0.000 5.446 214 G HA2 0.000 3.888 3.960 -0.120 0.000 0.244 214 G HA3 0.000 3.888 3.960 -0.120 0.000 0.244 214 G CA 0.000 45.167 45.100 0.111 0.000 0.502 214 G HN 0.000 nan 8.290 nan 0.000 0.925