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 2g3v_1_D DATA FIRST_RESID 21 DATA SEQUENCE KLIESLQENE LLNTDEKKKI IDQIKTXHDF FKQXHTNKGA LDKVLRNYXK DATA SEQUENCE DYRAVIKSIG VDKFKKVYRL LESETXELLH AIAENPNFLF SKFDRSILGI DATA SEQUENCE FLPFFSKPIX FKXSIREXDS QIELYGTKLP LLKLFVXTDE EXNFYANLKT DATA SEQUENCE IEQYNDYVRD L 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.630 176.600 0.050 0.000 0.988 21 K CA 0.000 56.309 56.287 0.038 0.000 0.838 21 K CB 0.000 32.522 32.500 0.036 0.000 1.064 22 L N 3.174 124.444 121.223 0.079 0.000 2.529 22 L HA 0.489 4.829 4.340 0.000 0.000 0.246 22 L C 0.534 177.477 176.870 0.121 0.000 1.394 22 L CA -0.539 54.360 54.840 0.099 0.000 0.906 22 L CB 1.038 43.167 42.059 0.117 0.000 1.170 22 L HN 0.164 nan 8.230 nan 0.000 0.501 23 I N -0.768 119.835 120.570 0.056 0.000 2.928 23 I HA -0.093 4.077 4.170 0.000 0.000 0.266 23 I C 1.944 178.074 176.117 0.022 0.000 1.234 23 I CA 0.204 61.508 61.300 0.006 0.000 1.483 23 I CB 0.029 38.013 38.000 -0.027 0.000 1.097 23 I HN 0.547 nan 8.210 nan 0.000 0.455 24 E N 1.610 121.840 120.200 0.050 0.000 2.072 24 E HA -0.313 4.037 4.350 0.000 0.000 0.218 24 E C 2.305 178.949 176.600 0.073 0.000 1.051 24 E CA 2.278 58.710 56.400 0.053 0.000 0.880 24 E CB -0.756 28.980 29.700 0.059 0.000 0.783 24 E HN 0.577 nan 8.360 nan 0.000 0.473 25 S N 1.099 116.876 115.700 0.129 0.000 2.402 25 S HA -0.159 4.311 4.470 0.000 0.000 0.233 25 S C 2.144 176.841 174.600 0.163 0.000 1.030 25 S CA 1.241 59.550 58.200 0.181 0.000 1.003 25 S CB -0.558 62.815 63.200 0.290 0.000 0.813 25 S HN 0.273 nan 8.310 nan 0.000 0.477 26 L N 0.155 121.415 121.223 0.062 0.000 2.313 26 L HA -0.015 4.325 4.340 0.000 0.000 0.214 26 L C 2.700 179.523 176.870 -0.078 0.000 1.119 26 L CA 1.029 55.773 54.840 -0.159 0.000 0.809 26 L CB -0.301 41.495 42.059 -0.439 0.000 0.933 26 L HN 0.366 nan 8.230 nan 0.000 0.449 27 Q N 1.462 121.249 119.800 -0.023 0.000 1.813 27 Q HA -0.205 4.135 4.340 0.000 0.000 0.261 27 Q C 0.660 176.665 176.000 0.008 0.000 0.975 27 Q CA 1.916 57.712 55.803 -0.012 0.000 0.881 27 Q CB -0.192 28.547 28.738 0.002 0.000 0.924 27 Q HN 0.497 nan 8.270 nan 0.000 0.425 28 E N 0.858 121.071 120.200 0.023 0.000 2.467 28 E HA 0.044 4.394 4.350 0.000 0.000 0.321 28 E C -0.850 175.775 176.600 0.043 0.000 1.388 28 E CA 0.053 56.470 56.400 0.028 0.000 1.508 28 E CB -1.213 28.503 29.700 0.026 0.000 1.250 28 E HN 0.294 nan 8.360 nan 0.000 0.500 29 N N 2.627 121.357 118.700 0.049 0.000 2.420 29 N HA 0.014 4.754 4.740 0.000 0.000 0.249 29 N C -0.448 175.095 175.510 0.055 0.000 1.033 29 N CA -0.463 52.635 53.050 0.080 0.000 0.944 29 N CB 0.638 39.191 38.487 0.110 0.000 1.113 29 N HN 0.498 nan 8.380 nan 0.000 0.502 30 E N 3.391 123.609 120.200 0.029 0.000 2.239 30 E HA 0.325 4.675 4.350 0.000 0.000 0.261 30 E C -0.385 176.161 176.600 -0.090 0.000 1.016 30 E CA -0.893 55.492 56.400 -0.025 0.000 0.882 30 E CB 1.384 31.071 29.700 -0.022 0.000 1.190 30 E HN 0.377 nan 8.360 nan 0.000 0.415 31 L N 1.037 122.160 121.223 -0.166 0.000 2.461 31 L HA 0.128 4.468 4.340 0.000 0.000 0.272 31 L C 0.117 176.873 176.870 -0.190 0.000 1.197 31 L CA -0.336 54.329 54.840 -0.292 0.000 0.836 31 L CB 0.106 41.981 42.059 -0.306 0.000 1.105 31 L HN 0.393 nan 8.230 nan 0.000 0.477 32 L N 3.259 124.357 121.223 -0.209 0.000 2.281 32 L HA 0.177 4.517 4.340 0.000 0.000 0.285 32 L C 0.078 176.892 176.870 -0.093 0.000 1.074 32 L CA -0.594 54.180 54.840 -0.111 0.000 0.817 32 L CB 0.837 42.847 42.059 -0.081 0.000 1.168 32 L HN 0.711 nan 8.230 nan 0.000 0.434 33 N N 0.966 119.628 118.700 -0.063 0.000 2.467 33 N HA 0.071 4.811 4.740 0.000 0.000 0.262 33 N C 0.857 176.348 175.510 -0.032 0.000 1.234 33 N CA -0.419 52.603 53.050 -0.046 0.000 0.952 33 N CB 0.441 38.907 38.487 -0.035 0.000 1.158 33 N HN 0.435 nan 8.380 nan 0.000 0.463 34 T N -0.310 114.230 114.554 -0.023 0.000 2.653 34 T HA -0.249 4.101 4.350 0.000 0.000 0.267 34 T C 0.778 175.469 174.700 -0.015 0.000 1.037 34 T CA 1.999 64.091 62.100 -0.015 0.000 1.159 34 T CB -0.458 68.403 68.868 -0.011 0.000 0.859 34 T HN 0.591 nan 8.240 nan 0.000 0.449 35 D N 0.616 121.007 120.400 -0.015 0.000 2.123 35 D HA -0.049 4.591 4.640 0.000 0.000 0.200 35 D C 2.259 178.551 176.300 -0.014 0.000 0.976 35 D CA 0.924 54.916 54.000 -0.014 0.000 0.831 35 D CB -0.205 40.587 40.800 -0.013 0.000 0.974 35 D HN 0.569 nan 8.370 nan 0.000 0.469 36 E N 0.904 121.095 120.200 -0.015 0.000 2.153 36 E HA -0.168 4.182 4.350 0.000 0.000 0.194 36 E C 2.015 178.608 176.600 -0.013 0.000 0.988 36 E CA 0.662 57.054 56.400 -0.013 0.000 0.811 36 E CB 0.088 29.778 29.700 -0.016 0.000 0.746 36 E HN 0.179 nan 8.360 nan 0.000 0.466 37 K N 1.457 121.848 120.400 -0.015 0.000 2.001 37 K HA -0.222 4.098 4.320 0.000 0.000 0.208 37 K C 2.177 178.770 176.600 -0.012 0.000 1.048 37 K CA 1.477 57.758 56.287 -0.011 0.000 0.932 37 K CB 0.036 32.532 32.500 -0.008 0.000 0.715 37 K HN -0.180 nan 8.250 nan 0.000 0.437 38 K N 1.690 122.081 120.400 -0.016 0.000 2.103 38 K HA -0.166 4.154 4.320 0.000 0.000 0.207 38 K C 1.883 178.468 176.600 -0.025 0.000 1.048 38 K CA 1.662 57.936 56.287 -0.022 0.000 0.930 38 K CB -0.157 32.331 32.500 -0.021 0.000 0.716 38 K HN 0.124 nan 8.250 nan 0.000 0.444 39 K N 0.163 120.552 120.400 -0.019 0.000 2.074 39 K HA -0.146 4.174 4.320 0.000 0.000 0.209 39 K C 1.792 178.379 176.600 -0.021 0.000 1.048 39 K CA 1.549 57.826 56.287 -0.017 0.000 0.926 39 K CB -0.090 32.404 32.500 -0.009 0.000 0.713 39 K HN 0.113 nan 8.250 nan 0.000 0.444 40 I N 1.486 122.046 120.570 -0.017 0.000 2.163 40 I HA -0.265 3.905 4.170 0.000 0.000 0.240 40 I C 2.401 178.494 176.117 -0.040 0.000 1.081 40 I CA 1.316 62.607 61.300 -0.016 0.000 1.353 40 I CB -0.984 37.015 38.000 -0.001 0.000 1.054 40 I HN 0.223 nan 8.210 nan 0.000 0.407 41 I N 1.027 121.571 120.570 -0.044 0.000 2.208 41 I HA -0.320 3.850 4.170 0.000 0.000 0.245 41 I C 2.099 178.159 176.117 -0.095 0.000 1.097 41 I CA 1.514 62.771 61.300 -0.071 0.000 1.363 41 I CB -0.547 37.417 38.000 -0.061 0.000 1.051 41 I HN 0.210 nan 8.210 nan 0.000 0.413 42 D N 0.338 120.692 120.400 -0.077 0.000 2.178 42 D HA -0.183 4.457 4.640 0.000 0.000 0.202 42 D C 2.179 178.414 176.300 -0.107 0.000 0.974 42 D CA 0.975 54.926 54.000 -0.083 0.000 0.841 42 D CB -0.257 40.509 40.800 -0.056 0.000 0.953 42 D HN 0.414 nan 8.370 nan 0.000 0.478 43 Q N -0.083 119.656 119.800 -0.101 0.000 2.084 43 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 43 Q C 2.353 178.214 176.000 -0.231 0.000 0.978 43 Q CA 0.710 56.432 55.803 -0.135 0.000 0.844 43 Q CB 0.026 28.719 28.738 -0.075 0.000 0.898 43 Q HN 0.338 nan 8.270 nan 0.000 0.426 44 I N 0.401 120.851 120.570 -0.198 0.000 2.315 44 I HA -0.248 3.922 4.170 0.000 0.000 0.248 44 I C 2.301 178.249 176.117 -0.281 0.000 1.117 44 I CA 0.875 62.015 61.300 -0.267 0.000 1.404 44 I CB -0.129 37.735 38.000 -0.227 0.000 1.071 44 I HN 0.067 nan 8.210 nan 0.000 0.419 45 K N 0.973 121.241 120.400 -0.220 0.000 2.103 45 K HA -0.031 4.289 4.320 0.000 0.000 0.204 45 K C 0.983 177.485 176.600 -0.165 0.000 1.052 45 K CA 0.978 57.154 56.287 -0.185 0.000 0.945 45 K CB -0.426 31.980 32.500 -0.156 0.000 0.722 45 K HN 0.161 nan 8.250 nan 0.000 0.443 49 D N 1.186 121.545 120.400 -0.069 0.000 2.149 49 D HA -0.078 4.562 4.640 0.000 0.000 0.201 49 D C 1.858 178.109 176.300 -0.083 0.000 0.972 49 D CA 1.023 54.996 54.000 -0.045 0.000 0.835 49 D CB -0.364 40.448 40.800 0.021 0.000 0.966 49 D HN 0.238 nan 8.370 nan 0.000 0.476 50 F N 1.446 121.260 119.950 -0.228 0.000 2.075 50 F HA -0.233 4.294 4.527 0.000 0.000 0.297 50 F C 1.983 177.741 175.800 -0.069 0.000 1.113 50 F CA 1.248 59.172 58.000 -0.128 0.000 1.218 50 F CB -0.349 38.637 39.000 -0.023 0.000 0.984 50 F HN -0.218 nan 8.300 nan 0.000 0.472 51 F N 1.246 121.198 119.950 0.003 0.000 2.095 51 F HA -0.192 4.335 4.527 0.000 0.000 0.298 51 F C 2.580 178.233 175.800 -0.245 0.000 1.104 51 F CA 1.712 59.688 58.000 -0.040 0.000 1.232 51 F CB -1.648 37.462 39.000 0.182 0.000 0.987 51 F HN 0.034 nan 8.300 nan 0.000 0.475 52 K N -0.056 120.248 120.400 -0.161 0.000 2.063 52 K HA -0.176 4.144 4.320 0.000 0.000 0.208 52 K C 1.338 177.603 176.600 -0.559 0.000 1.048 52 K CA 0.981 56.996 56.287 -0.453 0.000 0.928 52 K CB -0.066 32.239 32.500 -0.326 0.000 0.713 52 K HN 0.123 nan 8.250 nan 0.000 0.442 56 T N -0.732 113.698 114.554 -0.208 0.000 2.980 56 T HA 0.167 4.517 4.350 0.000 0.000 0.252 56 T C 0.168 174.811 174.700 -0.095 0.000 0.962 56 T CA 0.322 62.334 62.100 -0.147 0.000 0.932 56 T CB 0.418 69.153 68.868 -0.220 0.000 1.188 56 T HN 0.504 nan 8.240 nan 0.000 0.500 57 N N 0.735 119.364 118.700 -0.118 0.000 2.264 57 N HA 0.269 5.009 4.740 0.000 0.000 0.288 57 N C -0.126 175.330 175.510 -0.090 0.000 1.094 57 N CA -0.284 52.713 53.050 -0.089 0.000 0.817 57 N CB 2.314 40.745 38.487 -0.093 0.000 1.604 57 N HN -0.272 nan 8.380 nan 0.000 0.473 58 K N 2.121 122.486 120.400 -0.059 0.000 2.288 58 K HA 0.196 4.516 4.320 0.000 0.000 0.201 58 K C 1.633 178.195 176.600 -0.064 0.000 1.048 58 K CA 1.494 57.751 56.287 -0.050 0.000 0.956 58 K CB -0.593 31.893 32.500 -0.023 0.000 0.746 58 K HN 0.711 nan 8.250 nan 0.000 0.461 59 G N 0.099 108.859 108.800 -0.067 0.000 2.414 59 G HA2 -0.223 3.737 3.960 0.000 0.000 0.215 59 G HA3 -0.223 3.737 3.960 0.000 0.000 0.215 59 G C 1.618 176.461 174.900 -0.095 0.000 1.188 59 G CA 0.890 45.950 45.100 -0.068 0.000 0.783 59 G HN 0.375 nan 8.290 nan 0.000 0.537 60 A N 0.500 123.247 122.820 -0.122 0.000 1.873 60 A HA -0.050 4.270 4.320 0.000 0.000 0.218 60 A C 2.396 179.838 177.584 -0.237 0.000 1.193 60 A CA 2.004 53.937 52.037 -0.174 0.000 0.629 60 A CB -0.523 18.339 19.000 -0.231 0.000 0.826 60 A HN 0.596 nan 8.150 nan 0.000 0.447 61 L N -0.364 120.717 121.223 -0.237 0.000 2.209 61 L HA -0.020 4.320 4.340 0.000 0.000 0.207 61 L C 1.949 178.723 176.870 -0.160 0.000 1.094 61 L CA 2.410 57.100 54.840 -0.250 0.000 0.790 61 L CB -0.436 41.500 42.059 -0.204 0.000 0.932 61 L HN 0.517 nan 8.230 nan 0.000 0.447 62 D N -0.112 120.228 120.400 -0.099 0.000 2.077 62 D HA -0.268 4.372 4.640 0.000 0.000 0.196 62 D C 2.019 178.255 176.300 -0.107 0.000 0.986 62 D CA 1.468 55.437 54.000 -0.053 0.000 0.829 62 D CB -0.008 40.774 40.800 -0.029 0.000 0.983 62 D HN 0.394 nan 8.370 nan 0.000 0.453 63 K N 0.653 120.983 120.400 -0.116 0.000 2.000 63 K HA -0.192 4.128 4.320 0.000 0.000 0.218 63 K C 2.268 178.796 176.600 -0.119 0.000 1.053 63 K CA 1.848 58.065 56.287 -0.116 0.000 0.946 63 K CB -0.563 31.890 32.500 -0.079 0.000 0.723 63 K HN 0.018 nan 8.250 nan 0.000 0.446 64 V N 1.991 121.805 119.914 -0.165 0.000 2.232 64 V HA -0.379 3.741 4.120 0.000 0.000 0.254 64 V C 2.556 178.531 176.094 -0.199 0.000 1.058 64 V CA 2.493 64.605 62.300 -0.314 0.000 1.048 64 V CB -0.583 30.962 31.823 -0.463 0.000 0.668 64 V HN 0.427 nan 8.190 nan 0.000 0.462 65 L N -1.006 120.117 121.223 -0.166 0.000 2.034 65 L HA -0.337 4.003 4.340 0.000 0.000 0.217 65 L C 2.743 179.690 176.870 0.129 0.000 1.077 65 L CA 2.316 57.144 54.840 -0.019 0.000 0.769 65 L CB -0.655 41.418 42.059 0.023 0.000 0.890 65 L HN 0.331 nan 8.230 nan 0.000 0.435 66 R N -0.478 120.006 120.500 -0.027 0.000 2.127 66 R HA -0.129 4.211 4.340 0.000 0.000 0.238 66 R C 1.843 178.155 176.300 0.021 0.000 1.134 66 R CA 1.361 57.349 56.100 -0.186 0.000 0.975 66 R CB -0.239 29.757 30.300 -0.507 0.000 0.865 66 R HN 0.496 nan 8.270 nan 0.000 0.447 67 N N -1.083 117.677 118.700 0.100 0.000 2.356 67 N HA 0.010 4.750 4.740 0.000 0.000 0.178 67 N C 0.058 175.780 175.510 0.353 0.000 1.075 67 N CA 0.549 53.715 53.050 0.193 0.000 0.889 67 N CB 0.476 39.085 38.487 0.204 0.000 0.999 67 N HN 0.181 nan 8.380 nan 0.000 0.464 71 D N 0.711 121.145 120.400 0.056 0.000 2.735 71 D HA 0.046 4.686 4.640 0.000 0.000 0.291 71 D C 0.471 176.841 176.300 0.117 0.000 1.205 71 D CA -0.448 53.597 54.000 0.075 0.000 0.777 71 D CB 0.035 40.847 40.800 0.020 0.000 1.234 71 D HN 0.114 nan 8.370 nan 0.000 0.520 72 Y N 3.333 123.672 120.300 0.064 0.000 2.024 72 Y HA -0.410 4.140 4.550 0.000 0.000 0.257 72 Y C 2.204 178.137 175.900 0.054 0.000 1.233 72 Y CA 3.266 61.402 58.100 0.060 0.000 1.087 72 Y CB -0.149 38.344 38.460 0.055 0.000 0.905 72 Y HN 0.382 nan 8.280 nan 0.000 0.503 73 R N 0.193 120.529 120.500 -0.274 0.000 2.120 73 R HA -0.007 4.333 4.340 0.000 0.000 0.234 73 R C 2.287 178.465 176.300 -0.202 0.000 1.123 73 R CA 1.425 57.314 56.100 -0.351 0.000 0.975 73 R CB -1.055 29.171 30.300 -0.123 0.000 0.866 73 R HN 0.327 nan 8.270 nan 0.000 0.446 74 A N 1.327 124.089 122.820 -0.096 0.000 1.969 74 A HA 0.011 4.331 4.320 0.000 0.000 0.218 74 A C 2.338 179.904 177.584 -0.031 0.000 1.169 74 A CA 1.164 53.172 52.037 -0.047 0.000 0.635 74 A CB -0.302 18.689 19.000 -0.015 0.000 0.810 74 A HN 0.172 nan 8.150 nan 0.000 0.445 75 V N 1.285 121.185 119.914 -0.024 0.000 2.358 75 V HA -0.268 3.852 4.120 0.000 0.000 0.246 75 V C 2.478 178.606 176.094 0.057 0.000 1.047 75 V CA 1.950 64.294 62.300 0.074 0.000 1.035 75 V CB -0.917 30.998 31.823 0.152 0.000 0.658 75 V HN 0.762 nan 8.190 nan 0.000 0.452 76 I N -2.299 118.219 120.570 -0.087 0.000 2.493 76 I HA -0.107 4.063 4.170 0.000 0.000 0.254 76 I C 2.352 178.450 176.117 -0.033 0.000 1.160 76 I CA 1.454 62.715 61.300 -0.065 0.000 1.445 76 I CB -0.573 37.309 38.000 -0.196 0.000 1.086 76 I HN 0.155 nan 8.210 nan 0.000 0.433 77 K N 1.585 121.956 120.400 -0.048 0.000 2.078 77 K HA 0.115 4.435 4.320 0.000 0.000 0.203 77 K C 2.319 178.914 176.600 -0.010 0.000 1.043 77 K CA 1.279 57.549 56.287 -0.028 0.000 0.960 77 K CB -0.356 32.123 32.500 -0.035 0.000 0.761 77 K HN 0.288 nan 8.250 nan 0.000 0.448 78 S N 1.136 116.833 115.700 -0.003 0.000 2.387 78 S HA 0.045 4.516 4.470 0.000 0.000 0.226 78 S C 2.123 176.722 174.600 -0.003 0.000 1.026 78 S CA 0.969 59.169 58.200 -0.000 0.000 0.972 78 S CB -0.008 63.195 63.200 0.005 0.000 0.814 78 S HN 0.176 nan 8.310 nan 0.000 0.477 79 I N -0.139 120.442 120.570 0.018 0.000 3.366 79 I HA 0.338 4.508 4.170 0.000 0.000 0.267 79 I C 1.063 177.189 176.117 0.015 0.000 1.149 79 I CA 0.369 61.659 61.300 -0.017 0.000 1.436 79 I CB -0.351 37.614 38.000 -0.059 0.000 1.379 79 I HN 0.408 nan 8.210 nan 0.000 0.460 80 G N 1.450 110.317 108.800 0.112 0.000 2.722 80 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 80 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 80 G C 0.367 175.412 174.900 0.243 0.000 1.282 80 G CA -0.224 44.952 45.100 0.128 0.000 0.817 80 G HN 0.397 nan 8.290 nan 0.000 0.605 81 V N -1.106 118.944 119.914 0.226 0.000 2.594 81 V HA -0.068 4.052 4.120 0.000 0.000 0.253 81 V C 2.354 178.575 176.094 0.210 0.000 1.069 81 V CA 2.759 65.218 62.300 0.266 0.000 1.082 81 V CB -0.873 31.041 31.823 0.152 0.000 0.680 81 V HN 0.972 nan 8.190 nan 0.000 0.469 82 D N 0.800 121.272 120.400 0.120 0.000 2.144 82 D HA -0.236 4.404 4.640 0.000 0.000 0.199 82 D C 2.086 178.409 176.300 0.039 0.000 0.984 82 D CA 1.698 55.738 54.000 0.067 0.000 0.834 82 D CB -0.359 40.461 40.800 0.034 0.000 0.955 82 D HN 0.515 nan 8.370 nan 0.000 0.465 83 K N -0.878 119.522 120.400 0.001 0.000 2.137 83 K HA -0.021 4.299 4.320 0.000 0.000 0.202 83 K C 1.581 178.105 176.600 -0.126 0.000 1.052 83 K CA 0.383 56.606 56.287 -0.106 0.000 0.961 83 K CB -0.081 32.295 32.500 -0.206 0.000 0.741 83 K HN 0.055 nan 8.250 nan 0.000 0.452 84 F N 1.711 121.680 119.950 0.031 0.000 2.146 84 F HA -0.114 4.413 4.527 0.000 0.000 0.298 84 F C 2.339 178.228 175.800 0.149 0.000 1.096 84 F CA 1.360 59.407 58.000 0.077 0.000 1.275 84 F CB -0.215 38.906 39.000 0.201 0.000 1.008 84 F HN -0.051 nan 8.300 nan 0.000 0.480 85 K N 0.490 121.085 120.400 0.326 0.000 2.152 85 K HA -0.241 4.079 4.320 0.000 0.000 0.206 85 K C 2.214 178.868 176.600 0.090 0.000 1.048 85 K CA 1.371 57.803 56.287 0.241 0.000 0.933 85 K CB -0.084 32.505 32.500 0.149 0.000 0.721 85 K HN 0.133 nan 8.250 nan 0.000 0.447 86 K N 0.466 120.865 120.400 -0.002 0.000 1.985 86 K HA -0.144 4.177 4.320 0.000 0.000 0.210 86 K C 1.968 178.470 176.600 -0.164 0.000 1.047 86 K CA 1.807 58.039 56.287 -0.091 0.000 0.932 86 K CB -0.136 32.307 32.500 -0.094 0.000 0.716 86 K HN 0.132 nan 8.250 nan 0.000 0.439 87 V N -0.961 118.786 119.914 -0.278 0.000 2.332 87 V HA -0.244 3.876 4.120 0.000 0.000 0.248 87 V C 2.046 177.839 176.094 -0.503 0.000 1.055 87 V CA 1.503 63.508 62.300 -0.492 0.000 1.038 87 V CB -1.305 29.957 31.823 -0.935 0.000 0.651 87 V HN 0.250 nan 8.190 nan 0.000 0.450 88 Y N 1.475 121.623 120.300 -0.254 0.000 2.333 88 Y HA -0.027 4.523 4.550 0.000 0.000 0.290 88 Y C 2.853 178.738 175.900 -0.026 0.000 1.144 88 Y CA 1.701 59.713 58.100 -0.148 0.000 1.228 88 Y CB -0.489 37.986 38.460 0.025 0.000 0.985 88 Y HN 0.214 nan 8.280 nan 0.000 0.542 89 R N -0.915 119.534 120.500 -0.085 0.000 2.075 89 R HA -0.128 4.212 4.340 0.000 0.000 0.232 89 R C 2.054 178.302 176.300 -0.086 0.000 1.126 89 R CA 1.286 57.179 56.100 -0.345 0.000 0.963 89 R CB -0.753 29.265 30.300 -0.471 0.000 0.858 89 R HN 0.264 nan 8.270 nan 0.000 0.435 90 L N 0.733 121.904 121.223 -0.087 0.000 2.217 90 L HA -0.068 4.272 4.340 0.000 0.000 0.211 90 L C 1.850 178.744 176.870 0.040 0.000 1.107 90 L CA 1.230 56.057 54.840 -0.021 0.000 0.783 90 L CB -0.158 41.874 42.059 -0.044 0.000 0.919 90 L HN 0.049 nan 8.230 nan 0.000 0.442 91 L N -0.609 120.582 121.223 -0.054 0.000 2.072 91 L HA -0.130 4.210 4.340 0.000 0.000 0.205 91 L C 2.502 179.490 176.870 0.197 0.000 1.079 91 L CA 1.540 56.341 54.840 -0.065 0.000 0.752 91 L CB -0.906 40.714 42.059 -0.733 0.000 0.906 91 L HN 0.402 nan 8.230 nan 0.000 0.436 92 E N -0.824 119.514 120.200 0.229 0.000 2.077 92 E HA -0.190 4.160 4.350 0.000 0.000 0.193 92 E C 2.098 178.833 176.600 0.226 0.000 0.989 92 E CA 1.434 57.968 56.400 0.223 0.000 0.800 92 E CB 0.176 29.986 29.700 0.183 0.000 0.746 92 E HN 0.436 nan 8.360 nan 0.000 0.452 93 S N 0.903 116.725 115.700 0.203 0.000 2.356 93 S HA -0.142 4.328 4.470 0.000 0.000 0.223 93 S C 1.708 176.460 174.600 0.253 0.000 1.032 93 S CA 1.178 59.501 58.200 0.205 0.000 1.005 93 S CB -0.205 63.082 63.200 0.145 0.000 0.867 93 S HN 0.294 nan 8.310 nan 0.000 0.449 94 E N 1.333 121.716 120.200 0.306 0.000 2.106 94 E HA -0.052 4.298 4.350 0.000 0.000 0.192 94 E C 1.584 178.394 176.600 0.350 0.000 0.984 94 E CA 0.915 57.577 56.400 0.436 0.000 0.806 94 E CB -1.145 28.930 29.700 0.625 0.000 0.750 94 E HN 0.717 nan 8.360 nan 0.000 0.458 98 L N 1.202 122.391 121.223 -0.056 0.000 2.012 98 L HA 0.028 4.368 4.340 0.000 0.000 0.210 98 L C 1.869 178.581 176.870 -0.264 0.000 1.073 98 L CA 1.755 56.376 54.840 -0.366 0.000 0.748 98 L CB -0.685 40.935 42.059 -0.732 0.000 0.891 98 L HN 0.378 nan 8.230 nan 0.000 0.431 99 L N -0.414 120.655 121.223 -0.257 0.000 2.043 99 L HA -0.251 4.089 4.340 0.000 0.000 0.212 99 L C 2.721 179.421 176.870 -0.283 0.000 1.075 99 L CA 1.828 56.487 54.840 -0.301 0.000 0.752 99 L CB -1.324 40.481 42.059 -0.423 0.000 0.891 99 L HN 0.456 nan 8.230 nan 0.000 0.432 100 H N -1.358 117.642 119.070 -0.118 0.000 2.395 100 H HA 0.071 4.627 4.556 0.000 0.000 0.299 100 H C 2.095 177.350 175.328 -0.122 0.000 1.070 100 H CA 1.159 57.151 56.048 -0.094 0.000 1.356 100 H CB -0.133 29.594 29.762 -0.057 0.000 1.401 100 H HN 0.354 nan 8.280 nan 0.000 0.524 101 A N 1.312 124.090 122.820 -0.071 0.000 1.883 101 A HA -0.141 4.179 4.320 0.000 0.000 0.217 101 A C 2.642 180.067 177.584 -0.265 0.000 1.186 101 A CA 1.352 53.236 52.037 -0.254 0.000 0.624 101 A CB -0.857 17.837 19.000 -0.510 0.000 0.822 101 A HN 0.295 nan 8.150 nan 0.000 0.444 102 I N -0.390 120.059 120.570 -0.201 0.000 2.208 102 I HA -0.311 3.859 4.170 0.000 0.000 0.245 102 I C 2.859 178.954 176.117 -0.037 0.000 1.097 102 I CA 1.288 62.551 61.300 -0.062 0.000 1.363 102 I CB -0.292 37.682 38.000 -0.043 0.000 1.051 102 I HN 0.381 nan 8.210 nan 0.000 0.413 103 A N -0.041 122.752 122.820 -0.045 0.000 2.016 103 A HA -0.161 4.159 4.320 0.000 0.000 0.217 103 A C 2.156 179.743 177.584 0.005 0.000 1.162 103 A CA 1.306 53.336 52.037 -0.012 0.000 0.662 103 A CB -0.303 18.697 19.000 -0.000 0.000 0.812 103 A HN 0.384 nan 8.150 nan 0.000 0.450 104 E N 0.857 121.056 120.200 -0.002 0.000 2.216 104 E HA -0.059 4.291 4.350 0.000 0.000 0.192 104 E C -0.556 176.044 176.600 -0.001 0.000 0.988 104 E CA 1.018 57.418 56.400 0.001 0.000 0.834 104 E CB -0.144 29.552 29.700 -0.007 0.000 0.772 104 E HN 0.657 nan 8.360 nan 0.000 0.479 105 N N 0.119 118.809 118.700 -0.016 0.000 2.690 105 N HA 0.214 4.954 4.740 0.000 0.000 0.255 105 N C -2.428 173.099 175.510 0.029 0.000 1.195 105 N CA -1.281 51.776 53.050 0.011 0.000 0.790 105 N CB 1.826 40.313 38.487 0.001 0.000 1.216 105 N HN -0.107 nan 8.380 nan 0.000 0.528 106 P HA -0.243 nan 4.420 nan 0.000 0.218 106 P C 0.413 177.748 177.300 0.059 0.000 1.152 106 P CA 1.332 64.456 63.100 0.040 0.000 0.857 106 P CB 0.165 31.884 31.700 0.031 0.000 0.787 107 N N -2.403 116.325 118.700 0.047 0.000 2.571 107 N HA -0.049 4.691 4.740 0.000 0.000 0.189 107 N C 0.159 175.668 175.510 -0.002 0.000 1.154 107 N CA -0.336 52.736 53.050 0.038 0.000 0.907 107 N CB -0.248 38.220 38.487 -0.031 0.000 0.977 107 N HN 0.107 nan 8.380 nan 0.000 0.449 108 F N 1.370 121.174 119.950 -0.243 0.000 2.484 108 F HA 0.131 4.658 4.527 0.000 0.000 0.360 108 F C 0.533 176.280 175.800 -0.088 0.000 1.101 108 F CA -0.059 57.723 58.000 -0.363 0.000 1.251 108 F CB 0.278 39.078 39.000 -0.332 0.000 1.132 108 F HN -0.032 nan 8.300 nan 0.000 0.570 109 L N 7.074 128.092 121.223 -0.341 0.000 3.315 109 L HA -0.301 4.039 4.340 0.000 0.000 0.667 109 L C -0.026 176.846 176.870 0.004 0.000 1.285 109 L CA -0.068 54.705 54.840 -0.112 0.000 1.127 109 L CB -2.017 40.046 42.059 0.006 0.000 1.759 109 L HN 0.651 nan 8.230 nan 0.000 0.886 110 F N 0.876 120.673 119.950 -0.256 0.000 2.274 110 F HA 0.131 4.658 4.527 0.000 0.000 0.288 110 F C 1.756 177.429 175.800 -0.211 0.000 1.069 110 F CA 1.079 58.915 58.000 -0.274 0.000 1.343 110 F CB 0.443 39.148 39.000 -0.491 0.000 1.089 110 F HN 0.431 nan 8.300 nan 0.000 0.517 111 S N -0.643 114.946 115.700 -0.185 0.000 2.766 111 S HA 0.321 4.791 4.470 0.000 0.000 0.307 111 S C 0.576 175.208 174.600 0.052 0.000 1.121 111 S CA -0.733 57.411 58.200 -0.093 0.000 0.980 111 S CB 1.620 64.903 63.200 0.138 0.000 1.159 111 S HN 0.151 nan 8.310 nan 0.000 0.546 112 K N -0.516 119.934 120.400 0.084 0.000 2.525 112 K HA 0.130 4.451 4.320 0.000 0.000 0.192 112 K C 0.756 177.466 176.600 0.183 0.000 1.029 112 K CA 0.278 56.624 56.287 0.099 0.000 1.029 112 K CB -0.309 32.234 32.500 0.071 0.000 0.814 112 K HN 0.633 nan 8.250 nan 0.000 0.503 113 F N 1.626 121.647 119.950 0.118 0.000 2.473 113 F HA -0.021 4.506 4.527 0.000 0.000 0.294 113 F C 1.255 177.147 175.800 0.153 0.000 1.103 113 F CA 0.854 58.943 58.000 0.147 0.000 1.442 113 F CB 0.281 39.408 39.000 0.211 0.000 1.097 113 F HN -0.015 nan 8.300 nan 0.000 0.547 114 D N 0.530 121.005 120.400 0.126 0.000 2.350 114 D HA -0.113 4.527 4.640 0.000 0.000 0.216 114 D C 1.879 178.149 176.300 -0.050 0.000 0.968 114 D CA 0.567 54.567 54.000 -0.001 0.000 0.894 114 D CB -0.320 40.504 40.800 0.041 0.000 0.909 114 D HN 0.400 nan 8.370 nan 0.000 0.520 115 R N 0.734 121.214 120.500 -0.034 0.000 2.341 115 R HA -0.057 4.283 4.340 0.000 0.000 0.213 115 R C 2.117 178.399 176.300 -0.029 0.000 1.082 115 R CA 0.744 56.840 56.100 -0.006 0.000 1.017 115 R CB -0.152 30.156 30.300 0.013 0.000 0.860 115 R HN 0.147 nan 8.270 nan 0.000 0.473 116 S N 0.059 115.671 115.700 -0.148 0.000 2.522 116 S HA 0.008 4.479 4.470 0.000 0.000 0.227 116 S C 1.767 176.346 174.600 -0.035 0.000 0.986 116 S CA 0.408 58.509 58.200 -0.164 0.000 0.929 116 S CB -0.169 62.764 63.200 -0.446 0.000 0.769 116 S HN 0.248 nan 8.310 nan 0.000 0.529 117 I N 1.275 121.874 120.570 0.047 0.000 2.546 117 I HA -0.073 4.097 4.170 0.000 0.000 0.255 117 I C 2.111 178.374 176.117 0.243 0.000 1.163 117 I CA 0.794 62.216 61.300 0.203 0.000 1.457 117 I CB -0.382 37.787 38.000 0.282 0.000 1.092 117 I HN 0.298 nan 8.210 nan 0.000 0.434 118 L N 0.586 121.937 121.223 0.214 0.000 2.131 118 L HA -0.124 4.216 4.340 0.000 0.000 0.210 118 L C 2.615 179.633 176.870 0.247 0.000 1.092 118 L CA 1.373 56.391 54.840 0.297 0.000 0.759 118 L CB -1.185 40.986 42.059 0.187 0.000 0.903 118 L HN 0.330 nan 8.230 nan 0.000 0.435 119 G N 0.219 109.097 108.800 0.130 0.000 2.501 119 G HA2 -0.202 3.758 3.960 0.000 0.000 0.220 119 G HA3 -0.202 3.758 3.960 0.000 0.000 0.220 119 G C 1.545 176.485 174.900 0.067 0.000 1.114 119 G CA 0.410 45.566 45.100 0.095 0.000 0.757 119 G HN 0.345 nan 8.290 nan 0.000 0.559 120 I N -0.786 119.746 120.570 -0.063 0.000 2.500 120 I HA 0.027 4.197 4.170 0.000 0.000 0.252 120 I C 1.761 177.767 176.117 -0.184 0.000 1.142 120 I CA 0.620 61.791 61.300 -0.216 0.000 1.451 120 I CB -0.015 37.641 38.000 -0.573 0.000 1.093 120 I HN 0.124 nan 8.210 nan 0.000 0.430 121 F N -0.999 119.184 119.950 0.388 0.000 2.622 121 F HA 0.080 4.607 4.527 0.000 0.000 0.288 121 F C 1.917 178.010 175.800 0.487 0.000 1.120 121 F CA 0.026 58.311 58.000 0.475 0.000 1.423 121 F CB -0.604 38.722 39.000 0.544 0.000 1.127 121 F HN -0.148 nan 8.300 nan 0.000 0.588 122 L N 1.163 122.676 121.223 0.483 0.000 2.081 122 L HA -0.145 4.195 4.340 0.000 0.000 0.212 122 L C -0.538 176.502 176.870 0.282 0.000 1.080 122 L CA 2.032 57.109 54.840 0.396 0.000 0.754 122 L CB -2.234 39.979 42.059 0.256 0.000 0.893 122 L HN 0.003 nan 8.230 nan 0.000 0.433 123 P HA -0.127 nan 4.420 nan 0.000 0.225 123 P C 0.925 178.058 177.300 -0.279 0.000 1.148 123 P CA 1.280 64.272 63.100 -0.180 0.000 0.779 123 P CB -0.007 31.440 31.700 -0.422 0.000 0.780 124 F N -4.290 115.816 119.950 0.260 0.000 2.688 124 F HA 0.324 4.851 4.527 0.000 0.000 0.310 124 F C 1.399 177.660 175.800 0.768 0.000 1.098 124 F CA -0.206 58.009 58.000 0.359 0.000 1.228 124 F CB 0.007 39.014 39.000 0.013 0.000 1.042 124 F HN -0.159 nan 8.300 nan 0.000 0.557 125 F N -0.617 119.691 119.950 0.596 0.000 2.581 125 F HA 0.337 4.864 4.527 0.000 0.000 0.278 125 F C 1.164 177.078 175.800 0.189 0.000 1.000 125 F CA -0.046 58.191 58.000 0.396 0.000 1.230 125 F CB -0.230 38.968 39.000 0.329 0.000 1.008 125 F HN -0.255 nan 8.300 nan 0.000 0.695 126 S N 2.050 117.782 115.700 0.053 0.000 2.510 126 S HA 0.078 4.548 4.470 0.000 0.000 0.279 126 S C 1.234 175.743 174.600 -0.152 0.000 1.284 126 S CA -0.300 57.815 58.200 -0.142 0.000 1.059 126 S CB 0.724 63.937 63.200 0.021 0.000 0.901 126 S HN 0.491 nan 8.310 nan 0.000 0.491 127 K N 4.672 124.802 120.400 -0.450 0.000 2.057 127 K HA -0.007 4.313 4.320 0.000 0.000 0.207 127 K C -1.065 175.390 176.600 -0.241 0.000 1.049 127 K CA 1.438 57.327 56.287 -0.663 0.000 0.931 127 K CB -0.931 30.945 32.500 -1.040 0.000 0.714 127 K HN 0.501 nan 8.250 nan 0.000 0.440 128 P HA -0.120 nan 4.420 nan 0.000 0.216 128 P C 0.519 177.849 177.300 0.049 0.000 1.153 128 P CA 0.754 63.829 63.100 -0.041 0.000 0.848 128 P CB 0.081 31.747 31.700 -0.057 0.000 0.787 135 I N 1.340 121.920 120.570 0.017 0.000 2.113 135 I HA -0.097 4.073 4.170 0.000 0.000 0.238 135 I C 2.815 178.947 176.117 0.025 0.000 1.070 135 I CA 1.480 62.803 61.300 0.038 0.000 1.332 135 I CB -1.568 36.447 38.000 0.025 0.000 1.044 135 I HN 0.671 nan 8.210 nan 0.000 0.402 136 R N 1.061 121.566 120.500 0.009 0.000 2.094 136 R HA -0.132 4.209 4.340 0.000 0.000 0.239 136 R C 1.131 177.435 176.300 0.007 0.000 1.137 136 R CA 0.679 56.781 56.100 0.003 0.000 0.943 136 R CB -0.896 29.404 30.300 -0.000 0.000 0.850 136 R HN 0.560 nan 8.270 nan 0.000 0.433 140 S N 0.209 115.913 115.700 0.007 0.000 2.428 140 S HA -0.120 4.350 4.470 0.000 0.000 0.230 140 S C 1.893 176.535 174.600 0.069 0.000 1.014 140 S CA 1.310 59.524 58.200 0.024 0.000 0.957 140 S CB -0.160 63.051 63.200 0.019 0.000 0.784 140 S HN 0.333 nan 8.310 nan 0.000 0.499 141 Q N 0.992 120.848 119.800 0.092 0.000 2.046 141 Q HA -0.013 4.327 4.340 0.000 0.000 0.200 141 Q C 2.114 178.307 176.000 0.321 0.000 0.975 141 Q CA 1.616 57.535 55.803 0.194 0.000 0.836 141 Q CB -0.303 28.480 28.738 0.076 0.000 0.896 141 Q HN 0.653 nan 8.270 nan 0.000 0.428 142 I N 0.502 121.190 120.570 0.197 0.000 2.163 142 I HA -0.270 3.900 4.170 0.000 0.000 0.243 142 I C 2.320 178.470 176.117 0.056 0.000 1.085 142 I CA 1.274 62.623 61.300 0.081 0.000 1.347 142 I CB -0.253 37.672 38.000 -0.125 0.000 1.044 142 I HN 0.276 nan 8.210 nan 0.000 0.408 143 E N 1.112 121.333 120.200 0.035 0.000 2.038 143 E HA -0.247 4.103 4.350 0.000 0.000 0.195 143 E C 1.985 178.613 176.600 0.047 0.000 1.000 143 E CA 1.332 57.742 56.400 0.016 0.000 0.803 143 E CB -0.348 29.353 29.700 0.002 0.000 0.750 143 E HN 0.267 nan 8.360 nan 0.000 0.448 144 L N -0.338 120.935 121.223 0.083 0.000 1.971 144 L HA -0.218 4.122 4.340 0.000 0.000 0.215 144 L C 2.072 178.971 176.870 0.048 0.000 1.072 144 L CA 1.937 56.812 54.840 0.058 0.000 0.758 144 L CB -0.878 41.225 42.059 0.072 0.000 0.889 144 L HN 0.302 nan 8.230 nan 0.000 0.433 145 Y N -0.177 120.133 120.300 0.018 0.000 2.114 145 Y HA -0.247 4.303 4.550 0.000 0.000 0.282 145 Y C 2.452 178.321 175.900 -0.050 0.000 1.165 145 Y CA 1.822 59.922 58.100 -0.001 0.000 1.148 145 Y CB -0.952 37.519 38.460 0.017 0.000 0.972 145 Y HN 0.341 nan 8.280 nan 0.000 0.504 146 G N -1.303 107.550 108.800 0.088 0.000 2.450 146 G HA2 -0.287 3.673 3.960 0.000 0.000 0.220 146 G HA3 -0.287 3.673 3.960 0.000 0.000 0.220 146 G C 1.673 176.567 174.900 -0.009 0.000 1.130 146 G CA 1.703 46.806 45.100 0.006 0.000 0.760 146 G HN 0.488 nan 8.290 nan 0.000 0.557 147 T N -1.580 112.967 114.554 -0.012 0.000 2.939 147 T HA 0.171 4.521 4.350 0.000 0.000 0.254 147 T C 2.162 176.836 174.700 -0.043 0.000 1.041 147 T CA 0.957 63.041 62.100 -0.027 0.000 1.142 147 T CB -0.016 68.837 68.868 -0.024 0.000 0.874 147 T HN 0.257 nan 8.240 nan 0.000 0.452 148 K N 0.457 120.816 120.400 -0.069 0.000 1.991 148 K HA 0.155 4.475 4.320 0.000 0.000 0.207 148 K C 2.207 178.755 176.600 -0.087 0.000 1.045 148 K CA 0.720 56.950 56.287 -0.095 0.000 0.937 148 K CB -0.458 31.950 32.500 -0.153 0.000 0.720 148 K HN 0.075 nan 8.250 nan 0.000 0.438 149 L N 1.774 122.942 121.223 -0.090 0.000 1.997 149 L HA -0.201 4.139 4.340 0.000 0.000 0.216 149 L C -0.856 176.006 176.870 -0.015 0.000 1.074 149 L CA 2.116 56.929 54.840 -0.045 0.000 0.763 149 L CB -1.319 40.748 42.059 0.013 0.000 0.890 149 L HN 0.177 nan 8.230 nan 0.000 0.434 150 P HA -0.195 nan 4.420 nan 0.000 0.216 150 P C 0.628 177.923 177.300 -0.009 0.000 1.153 150 P CA 1.537 64.636 63.100 -0.003 0.000 0.858 150 P CB 0.068 31.763 31.700 -0.009 0.000 0.789 151 L N -0.418 120.792 121.223 -0.022 0.000 2.709 151 L HA 0.300 4.640 4.340 0.000 0.000 0.236 151 L C 1.057 177.905 176.870 -0.037 0.000 1.266 151 L CA -0.147 54.678 54.840 -0.025 0.000 0.987 151 L CB 0.797 42.843 42.059 -0.023 0.000 1.306 151 L HN -0.075 nan 8.230 nan 0.000 0.467 152 L N -0.481 120.716 121.223 -0.042 0.000 3.481 152 L HA 0.301 4.641 4.340 0.000 0.000 0.338 152 L C 0.087 176.920 176.870 -0.061 0.000 1.039 152 L CA 0.314 55.118 54.840 -0.061 0.000 1.313 152 L CB 0.436 42.441 42.059 -0.089 0.000 2.046 152 L HN 0.075 nan 8.230 nan 0.000 0.609 153 K N 2.298 122.671 120.400 -0.045 0.000 4.405 153 K HA -0.161 4.159 4.320 0.000 0.000 0.287 153 K C -0.337 176.216 176.600 -0.077 0.000 0.905 153 K CA 0.846 57.115 56.287 -0.030 0.000 0.867 153 K CB -2.014 30.481 32.500 -0.009 0.000 1.652 153 K HN 0.417 nan 8.250 nan 0.000 0.435 154 L N 1.121 122.245 121.223 -0.165 0.000 2.468 154 L HA 0.277 4.617 4.340 0.000 0.000 0.254 154 L C 1.414 178.104 176.870 -0.299 0.000 1.171 154 L CA -0.583 53.995 54.840 -0.436 0.000 0.809 154 L CB 0.020 41.534 42.059 -0.908 0.000 1.155 154 L HN 0.452 nan 8.230 nan 0.000 0.473 155 F N -1.360 118.646 119.950 0.094 0.000 3.059 155 F HA -0.254 4.273 4.527 0.000 0.000 0.290 155 F C 0.319 176.099 175.800 -0.033 0.000 0.786 155 F CA 0.124 58.130 58.000 0.010 0.000 1.060 155 F CB -2.533 36.484 39.000 0.029 0.000 1.327 155 F HN 0.072 nan 8.300 nan 0.000 0.409 159 D N 0.433 120.879 120.400 0.077 0.000 2.123 159 D HA -0.128 4.512 4.640 0.000 0.000 0.196 159 D C 1.664 178.024 176.300 0.100 0.000 0.992 159 D CA 1.903 55.950 54.000 0.078 0.000 0.833 159 D CB 0.024 40.857 40.800 0.056 0.000 0.954 159 D HN 0.817 nan 8.370 nan 0.000 0.455 160 E N 0.752 121.010 120.200 0.097 0.000 2.058 160 E HA -0.147 4.203 4.350 0.000 0.000 0.194 160 E C 0.556 177.252 176.600 0.160 0.000 0.997 160 E CA 0.825 57.290 56.400 0.109 0.000 0.801 160 E CB 0.200 29.951 29.700 0.085 0.000 0.746 160 E HN 0.347 nan 8.360 nan 0.000 0.450 164 F N 2.463 122.384 119.950 -0.048 0.000 2.027 164 F HA -0.214 4.313 4.527 0.000 0.000 0.297 164 F C 2.185 177.839 175.800 -0.245 0.000 1.129 164 F CA 1.932 59.814 58.000 -0.197 0.000 1.195 164 F CB -0.651 38.147 39.000 -0.336 0.000 0.960 164 F HN 0.087 nan 8.300 nan 0.000 0.485 165 Y N 0.445 120.656 120.300 -0.148 0.000 2.256 165 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 165 Y C 2.611 178.326 175.900 -0.308 0.000 1.155 165 Y CA 1.325 59.262 58.100 -0.271 0.000 1.203 165 Y CB -1.350 37.145 38.460 0.059 0.000 0.980 165 Y HN 0.235 nan 8.280 nan 0.000 0.530 166 A N 0.011 122.809 122.820 -0.036 0.000 1.933 166 A HA -0.223 4.097 4.320 0.000 0.000 0.218 166 A C 1.934 179.423 177.584 -0.158 0.000 1.175 166 A CA 2.096 54.096 52.037 -0.062 0.000 0.628 166 A CB -0.668 18.324 19.000 -0.014 0.000 0.814 166 A HN 0.483 nan 8.150 nan 0.000 0.444 167 N N -0.621 117.924 118.700 -0.257 0.000 2.415 167 N HA 0.158 4.898 4.740 0.000 0.000 0.176 167 N C 0.174 175.459 175.510 -0.375 0.000 1.042 167 N CA -0.089 52.797 53.050 -0.273 0.000 0.902 167 N CB -0.360 37.979 38.487 -0.247 0.000 0.986 167 N HN 0.435 nan 8.380 nan 0.000 0.447 168 L N 1.022 121.874 121.223 -0.618 0.000 2.693 168 L HA -0.187 4.153 4.340 0.000 0.000 0.292 168 L C 1.275 177.913 176.870 -0.386 0.000 1.243 168 L CA 0.592 55.017 54.840 -0.692 0.000 0.903 168 L CB 0.405 41.795 42.059 -1.114 0.000 1.160 168 L HN 0.200 nan 8.230 nan 0.000 0.496 169 K N 0.716 121.011 120.400 -0.176 0.000 2.485 169 K HA 0.179 4.499 4.320 0.000 0.000 0.200 169 K C 0.437 177.157 176.600 0.199 0.000 1.352 169 K CA 0.732 57.029 56.287 0.018 0.000 0.953 169 K CB 0.897 33.392 32.500 -0.009 0.000 1.387 169 K HN 0.787 nan 8.250 nan 0.000 0.512 170 T N -1.543 113.139 114.554 0.213 0.000 2.906 170 T HA 0.416 4.766 4.350 0.000 0.000 0.295 170 T C 1.418 176.331 174.700 0.356 0.000 1.075 170 T CA -0.808 61.440 62.100 0.246 0.000 1.005 170 T CB 1.432 70.377 68.868 0.127 0.000 1.136 170 T HN 0.026 nan 8.240 nan 0.000 0.498 171 I N -0.673 120.030 120.570 0.222 0.000 2.756 171 I HA -0.018 4.152 4.170 0.000 0.000 0.262 171 I C 2.015 178.275 176.117 0.239 0.000 1.225 171 I CA 0.748 62.187 61.300 0.231 0.000 1.472 171 I CB -0.649 37.392 38.000 0.068 0.000 1.094 171 I HN 0.481 nan 8.210 nan 0.000 0.454 172 E N 1.576 121.877 120.200 0.169 0.000 2.017 172 E HA -0.273 4.078 4.350 0.000 0.000 0.193 172 E C 2.117 178.809 176.600 0.154 0.000 0.997 172 E CA 1.716 58.191 56.400 0.126 0.000 0.804 172 E CB -0.577 29.176 29.700 0.088 0.000 0.757 172 E HN 0.606 nan 8.360 nan 0.000 0.448 173 Q N 0.542 120.445 119.800 0.172 0.000 2.030 173 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 173 Q C 2.146 178.313 176.000 0.278 0.000 0.986 173 Q CA 1.630 57.544 55.803 0.184 0.000 0.843 173 Q CB -0.904 27.910 28.738 0.127 0.000 0.904 173 Q HN 0.333 nan 8.270 nan 0.000 0.420 174 Y N 1.005 121.431 120.300 0.211 0.000 2.081 174 Y HA -0.262 4.288 4.550 0.000 0.000 0.280 174 Y C 1.864 177.906 175.900 0.237 0.000 1.163 174 Y CA 2.287 60.560 58.100 0.287 0.000 1.135 174 Y CB -0.560 38.134 38.460 0.391 0.000 0.970 174 Y HN 0.298 nan 8.280 nan 0.000 0.498 175 N N 0.405 119.201 118.700 0.160 0.000 2.205 175 N HA -0.167 4.573 4.740 0.000 0.000 0.186 175 N C 1.206 176.675 175.510 -0.068 0.000 1.015 175 N CA 1.643 54.681 53.050 -0.019 0.000 0.862 175 N CB -0.356 38.152 38.487 0.034 0.000 0.986 175 N HN 0.520 nan 8.380 nan 0.000 0.429 176 D N -0.731 119.678 120.400 0.015 0.000 2.183 176 D HA -0.091 4.549 4.640 0.000 0.000 0.205 176 D C 1.763 178.051 176.300 -0.021 0.000 0.962 176 D CA 0.303 54.300 54.000 -0.004 0.000 0.849 176 D CB -0.443 40.381 40.800 0.040 0.000 0.978 176 D HN 0.278 nan 8.370 nan 0.000 0.488 177 Y N 1.568 121.807 120.300 -0.102 0.000 2.165 177 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 177 Y C 2.174 177.921 175.900 -0.254 0.000 1.155 177 Y CA 1.258 59.265 58.100 -0.155 0.000 1.164 177 Y CB -0.181 38.232 38.460 -0.078 0.000 0.978 177 Y HN -0.136 nan 8.280 nan 0.000 0.513 178 V N 0.217 119.964 119.914 -0.278 0.000 2.599 178 V HA -0.078 4.042 4.120 0.000 0.000 0.245 178 V C 2.449 178.362 176.094 -0.301 0.000 1.046 178 V CA 1.693 63.776 62.300 -0.360 0.000 1.065 178 V CB -0.445 31.076 31.823 -0.504 0.000 0.703 178 V HN 0.419 nan 8.190 nan 0.000 0.464 179 R N 0.193 120.541 120.500 -0.253 0.000 2.127 179 R HA -0.228 4.112 4.340 0.000 0.000 0.238 179 R C 1.872 178.075 176.300 -0.163 0.000 1.134 179 R CA 2.142 58.129 56.100 -0.188 0.000 0.975 179 R CB -0.437 29.783 30.300 -0.133 0.000 0.865 179 R HN 0.716 nan 8.270 nan 0.000 0.447 180 D N -0.130 120.157 120.400 -0.189 0.000 2.378 180 D HA -0.024 4.616 4.640 0.000 0.000 0.227 180 D C 0.235 176.411 176.300 -0.206 0.000 1.012 180 D CA 0.191 54.080 54.000 -0.185 0.000 0.905 180 D CB 0.083 40.753 40.800 -0.215 0.000 0.895 180 D HN 0.179 nan 8.370 nan 0.000 0.532 181 L N 0.000 121.094 121.223 -0.216 0.000 2.949 181 L HA 0.000 4.340 4.340 0.000 0.000 0.249 181 L CA 0.000 54.735 54.840 -0.175 0.000 0.813 181 L CB 0.000 41.996 42.059 -0.106 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502