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 3mva_1_O DATA FIRST_RESID 73 DATA SEQUENCE EDLLKNLLTM GVDIDMARKR QPGVFHRMIT NEQDLKMFLL SKGASKEVIA DATA SEQUENCE SIISRYPRAI TRTPENLSKR WDLWRKIVTS DLEIVNILER SPESFFRSNN DATA SEQUENCE NLNLENNIKF LYSVGLTRKC LCRLLTNAPR TFSNSLDLNK QMVEFLQAAG DATA SEQUENCE LSLGHNDPAD FVRKIIFKNP FILIQSTKRV KANIEFLRST FNLNSEELLV DATA SEQUENCE LICGPGAEIL DLSNDYARRS YANIKEKLFS LGCTEEEVQK FVLSYPDVIF DATA SEQUENCE LAEKKFNDKI DCLMEENISI SQIIENPRVL DSSISTLKSR IKELVNAGCN DATA SEQUENCE LSTLNITLLS WSKKRYEAKL KKLS 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 73 E HA 0.000 nan 4.350 nan 0.000 0.291 73 E C 0.000 176.609 176.600 0.016 0.000 1.382 73 E CA 0.000 56.410 56.400 0.017 0.000 0.976 73 E CB 0.000 29.708 29.700 0.013 0.000 0.812 74 D N 0.526 120.930 120.400 0.007 0.000 2.371 74 D HA 0.332 4.971 4.640 -0.002 0.000 0.221 74 D C 1.957 178.259 176.300 0.004 0.000 0.986 74 D CA 1.357 55.360 54.000 0.005 0.000 0.899 74 D CB -0.363 40.436 40.800 -0.001 0.000 0.902 74 D HN 0.467 nan 8.370 nan 0.000 0.530 75 L N 0.360 121.583 121.223 0.000 0.000 1.944 75 L HA -0.119 4.221 4.340 -0.002 0.000 0.218 75 L C 2.458 179.342 176.870 0.024 0.000 1.075 75 L CA 1.849 56.681 54.840 -0.014 0.000 0.767 75 L CB -0.853 41.183 42.059 -0.039 0.000 0.890 75 L HN 0.366 nan 8.230 nan 0.000 0.434 76 L N -0.704 120.562 121.223 0.072 0.000 2.263 76 L HA -0.270 4.069 4.340 -0.002 0.000 0.216 76 L C 2.521 179.423 176.870 0.053 0.000 1.111 76 L CA 1.509 56.407 54.840 0.097 0.000 0.773 76 L CB -0.660 41.454 42.059 0.091 0.000 0.906 76 L HN 0.406 nan 8.230 nan 0.000 0.439 77 K N -0.616 119.803 120.400 0.033 0.000 2.044 77 K HA -0.030 4.289 4.320 -0.002 0.000 0.204 77 K C 1.857 178.466 176.600 0.015 0.000 1.045 77 K CA 0.913 57.212 56.287 0.020 0.000 0.951 77 K CB -0.212 32.297 32.500 0.014 0.000 0.738 77 K HN 0.229 nan 8.250 nan 0.000 0.443 78 N N 1.733 120.439 118.700 0.009 0.000 2.084 78 N HA -0.118 4.621 4.740 -0.002 0.000 0.190 78 N C 1.985 177.498 175.510 0.006 0.000 1.030 78 N CA 1.067 54.118 53.050 0.002 0.000 0.849 78 N CB -0.439 38.044 38.487 -0.008 0.000 1.012 78 N HN 0.099 nan 8.380 nan 0.000 0.423 79 L N 0.807 122.038 121.223 0.013 0.000 2.043 79 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 79 L C 2.321 179.207 176.870 0.027 0.000 1.075 79 L CA 0.958 55.812 54.840 0.024 0.000 0.752 79 L CB -0.532 41.565 42.059 0.064 0.000 0.891 79 L HN 0.167 nan 8.230 nan 0.000 0.432 80 L N -0.449 120.790 121.223 0.027 0.000 1.994 80 L HA -0.216 4.123 4.340 -0.002 0.000 0.208 80 L C 2.869 179.747 176.870 0.012 0.000 1.071 80 L CA 2.140 56.992 54.840 0.020 0.000 0.745 80 L CB -0.902 41.168 42.059 0.018 0.000 0.892 80 L HN 0.475 nan 8.230 nan 0.000 0.431 81 T N -3.220 111.339 114.554 0.009 0.000 2.881 81 T HA -0.213 4.136 4.350 -0.002 0.000 0.270 81 T C 1.752 176.455 174.700 0.005 0.000 1.068 81 T CA 1.048 63.151 62.100 0.006 0.000 1.131 81 T CB -0.290 68.580 68.868 0.004 0.000 0.871 81 T HN 0.200 nan 8.240 nan 0.000 0.479 82 M N 0.810 120.413 119.600 0.005 0.000 2.374 82 M HA 0.173 4.652 4.480 -0.002 0.000 0.264 82 M C 1.775 178.079 176.300 0.006 0.000 1.067 82 M CA 1.160 56.463 55.300 0.004 0.000 1.103 82 M CB -0.297 32.303 32.600 0.001 0.000 1.402 82 M HN 0.644 nan 8.290 nan 0.000 0.444 83 G N 0.800 109.605 108.800 0.010 0.000 2.142 83 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.225 83 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.225 83 G C -0.136 174.772 174.900 0.014 0.000 1.015 83 G CA -0.294 44.812 45.100 0.011 0.000 0.716 83 G HN 0.289 nan 8.290 nan 0.000 0.508 84 V N 0.885 120.811 119.914 0.020 0.000 2.649 84 V HA 0.314 4.433 4.120 -0.002 0.000 0.292 84 V C 0.783 176.895 176.094 0.030 0.000 1.055 84 V CA -0.207 62.109 62.300 0.028 0.000 1.023 84 V CB 1.728 33.574 31.823 0.038 0.000 0.992 84 V HN 0.386 nan 8.190 nan 0.000 0.480 85 D N 4.254 124.671 120.400 0.028 0.000 2.455 85 D HA 0.113 4.752 4.640 -0.002 0.000 0.234 85 D C 1.163 177.476 176.300 0.022 0.000 1.224 85 D CA 0.186 54.196 54.000 0.018 0.000 0.999 85 D CB 0.332 41.140 40.800 0.013 0.000 1.072 85 D HN 0.493 nan 8.370 nan 0.000 0.514 86 I N 1.788 122.369 120.570 0.018 0.000 2.286 86 I HA -0.258 3.911 4.170 -0.002 0.000 0.248 86 I C 1.552 177.604 176.117 -0.109 0.000 1.115 86 I CA 0.721 62.025 61.300 0.007 0.000 1.392 86 I CB 0.060 38.064 38.000 0.006 0.000 1.065 86 I HN 0.231 nan 8.210 nan 0.000 0.418 87 D N 0.596 120.943 120.400 -0.089 0.000 2.097 87 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 87 D C 2.330 178.571 176.300 -0.099 0.000 0.984 87 D CA 1.186 55.117 54.000 -0.115 0.000 0.826 87 D CB -0.138 40.618 40.800 -0.073 0.000 0.973 87 D HN 0.170 nan 8.370 nan 0.000 0.460 88 M N 0.628 120.198 119.600 -0.051 0.000 2.086 88 M HA -0.095 4.384 4.480 -0.002 0.000 0.261 88 M C 2.337 178.624 176.300 -0.022 0.000 1.067 88 M CA 0.944 56.228 55.300 -0.028 0.000 1.116 88 M CB -0.940 31.658 32.600 -0.004 0.000 1.348 88 M HN -0.032 nan 8.290 nan 0.000 0.407 89 A N 0.247 123.070 122.820 0.006 0.000 1.902 89 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 89 A C 2.290 179.897 177.584 0.039 0.000 1.181 89 A CA 1.544 53.633 52.037 0.086 0.000 0.623 89 A CB -0.650 18.494 19.000 0.241 0.000 0.818 89 A HN 0.447 nan 8.150 nan 0.000 0.443 90 R N -0.546 119.796 120.500 -0.264 0.000 2.091 90 R HA -0.160 4.180 4.340 -0.002 0.000 0.238 90 R C 2.361 178.540 176.300 -0.202 0.000 1.136 90 R CA 1.685 57.475 56.100 -0.515 0.000 0.959 90 R CB -0.331 29.570 30.300 -0.664 0.000 0.856 90 R HN 0.574 nan 8.270 nan 0.000 0.437 91 K N 0.764 121.085 120.400 -0.131 0.000 2.147 91 K HA -0.154 4.165 4.320 -0.002 0.000 0.205 91 K C 2.063 178.641 176.600 -0.037 0.000 1.049 91 K CA 1.265 57.510 56.287 -0.071 0.000 0.936 91 K CB 0.125 32.593 32.500 -0.053 0.000 0.722 91 K HN 0.078 nan 8.250 nan 0.000 0.446 92 R N -0.084 120.401 120.500 -0.025 0.000 2.055 92 R HA 0.005 4.344 4.340 -0.002 0.000 0.226 92 R C 0.523 176.804 176.300 -0.033 0.000 1.135 92 R CA 1.164 57.253 56.100 -0.018 0.000 0.959 92 R CB 0.225 30.518 30.300 -0.012 0.000 0.854 92 R HN 0.147 nan 8.270 nan 0.000 0.431 93 Q N -0.610 119.180 119.800 -0.016 0.000 3.300 93 Q HA 0.193 4.532 4.340 -0.002 0.000 0.271 93 Q C -2.278 173.760 176.000 0.064 0.000 0.926 93 Q CA -1.466 54.322 55.803 -0.025 0.000 0.788 93 Q CB 1.988 30.646 28.738 -0.134 0.000 1.385 93 Q HN 0.024 nan 8.270 nan 0.000 0.424 94 P HA -0.217 nan 4.420 nan 0.000 0.216 94 P C 1.430 178.736 177.300 0.010 0.000 1.150 94 P CA 1.569 64.683 63.100 0.024 0.000 0.843 94 P CB 0.204 31.930 31.700 0.044 0.000 0.787 95 G N -0.468 108.379 108.800 0.078 0.000 2.462 95 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 95 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 95 G C 1.557 176.476 174.900 0.032 0.000 1.121 95 G CA 0.588 45.764 45.100 0.127 0.000 0.758 95 G HN 0.196 nan 8.290 nan 0.000 0.559 96 V N -0.008 119.889 119.914 -0.028 0.000 2.626 96 V HA -0.038 4.081 4.120 -0.002 0.000 0.252 96 V C 2.046 177.981 176.094 -0.266 0.000 1.067 96 V CA 1.032 63.236 62.300 -0.159 0.000 1.081 96 V CB -0.528 31.138 31.823 -0.262 0.000 0.686 96 V HN 0.346 nan 8.190 nan 0.000 0.468 97 F N -0.626 119.166 119.950 -0.264 0.000 2.773 97 F HA 0.127 4.653 4.527 -0.002 0.000 0.304 97 F C 1.740 177.359 175.800 -0.302 0.000 1.129 97 F CA 0.597 58.424 58.000 -0.289 0.000 1.378 97 F CB -0.514 38.291 39.000 -0.325 0.000 1.095 97 F HN 0.321 nan 8.300 nan 0.000 0.565 98 H N -1.940 117.190 119.070 0.100 0.000 2.755 98 H HA 0.268 4.823 4.556 -0.002 0.000 0.273 98 H C 0.622 175.960 175.328 0.016 0.000 1.055 98 H CA -0.338 55.744 56.048 0.057 0.000 1.191 98 H CB 0.434 30.225 29.762 0.048 0.000 1.536 98 H HN -0.058 nan 8.280 nan 0.000 0.529 99 R N 0.601 121.138 120.500 0.061 0.000 2.539 99 R HA 0.156 4.495 4.340 -0.002 0.000 0.275 99 R C 0.744 177.050 176.300 0.010 0.000 1.077 99 R CA -0.075 56.036 56.100 0.020 0.000 1.097 99 R CB 0.982 31.264 30.300 -0.030 0.000 1.018 99 R HN 0.247 nan 8.270 nan 0.000 0.483 100 M N 1.445 121.050 119.600 0.010 0.000 2.193 100 M HA 0.048 4.527 4.480 -0.002 0.000 0.265 100 M C 0.419 176.713 176.300 -0.009 0.000 1.071 100 M CA 1.451 56.755 55.300 0.006 0.000 1.140 100 M CB 0.285 32.890 32.600 0.008 0.000 1.369 100 M HN 0.432 nan 8.290 nan 0.000 0.423 101 I N 0.620 121.180 120.570 -0.017 0.000 2.441 101 I HA 0.302 4.471 4.170 -0.002 0.000 0.295 101 I C -0.121 175.970 176.117 -0.043 0.000 0.994 101 I CA -0.666 60.619 61.300 -0.025 0.000 1.144 101 I CB 1.808 39.797 38.000 -0.019 0.000 1.314 101 I HN 0.137 nan 8.210 nan 0.000 0.445 102 T N 0.680 115.202 114.554 -0.053 0.000 2.883 102 T HA 0.441 4.790 4.350 -0.002 0.000 0.296 102 T C -0.384 174.282 174.700 -0.057 0.000 1.117 102 T CA -0.916 61.139 62.100 -0.074 0.000 1.006 102 T CB 1.778 70.575 68.868 -0.118 0.000 1.191 102 T HN 0.513 nan 8.240 nan 0.000 0.508 103 N N 0.674 119.341 118.700 -0.056 0.000 2.480 103 N HA 0.120 4.859 4.740 -0.002 0.000 0.281 103 N C 1.513 177.001 175.510 -0.036 0.000 1.381 103 N CA -0.494 52.534 53.050 -0.037 0.000 0.903 103 N CB 0.602 39.072 38.487 -0.028 0.000 1.274 103 N HN 0.752 nan 8.380 nan 0.000 0.505 104 E N 0.249 120.416 120.200 -0.054 0.000 2.130 104 E HA -0.316 4.033 4.350 -0.002 0.000 0.196 104 E C 1.354 177.942 176.600 -0.021 0.000 0.998 104 E CA 1.399 57.768 56.400 -0.051 0.000 0.806 104 E CB 0.047 29.705 29.700 -0.070 0.000 0.738 104 E HN 0.308 nan 8.360 nan 0.000 0.459 105 Q N 1.283 121.074 119.800 -0.015 0.000 2.046 105 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 105 Q C 1.707 177.716 176.000 0.014 0.000 0.975 105 Q CA 2.062 57.864 55.803 -0.002 0.000 0.836 105 Q CB -0.253 28.482 28.738 -0.005 0.000 0.896 105 Q HN 0.248 nan 8.270 nan 0.000 0.428 106 D N -0.204 120.205 120.400 0.015 0.000 2.123 106 D HA -0.170 4.469 4.640 -0.002 0.000 0.196 106 D C 1.830 178.177 176.300 0.079 0.000 0.992 106 D CA 1.024 55.045 54.000 0.036 0.000 0.833 106 D CB -0.345 40.463 40.800 0.015 0.000 0.954 106 D HN 0.246 nan 8.370 nan 0.000 0.455 107 L N 1.356 122.616 121.223 0.061 0.000 1.989 107 L HA -0.185 4.154 4.340 -0.002 0.000 0.211 107 L C 2.119 179.072 176.870 0.139 0.000 1.071 107 L CA 1.927 56.836 54.840 0.115 0.000 0.749 107 L CB -0.544 41.547 42.059 0.053 0.000 0.890 107 L HN -0.102 nan 8.230 nan 0.000 0.431 108 K N -1.159 119.281 120.400 0.066 0.000 2.032 108 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 108 K C 1.997 178.619 176.600 0.038 0.000 1.048 108 K CA 2.025 58.337 56.287 0.042 0.000 0.927 108 K CB -0.111 32.398 32.500 0.015 0.000 0.712 108 K HN 0.280 nan 8.250 nan 0.000 0.441 109 M N 0.092 119.717 119.600 0.043 0.000 2.117 109 M HA -0.125 4.354 4.480 -0.002 0.000 0.262 109 M C 2.180 178.490 176.300 0.017 0.000 1.065 109 M CA 1.330 56.642 55.300 0.020 0.000 1.114 109 M CB -1.233 31.383 32.600 0.026 0.000 1.361 109 M HN 0.183 nan 8.290 nan 0.000 0.408 110 F N 1.249 121.159 119.950 -0.066 0.000 2.095 110 F HA -0.189 4.336 4.527 -0.002 0.000 0.298 110 F C 2.064 177.759 175.800 -0.175 0.000 1.104 110 F CA 1.575 59.507 58.000 -0.112 0.000 1.232 110 F CB -0.282 38.678 39.000 -0.067 0.000 0.987 110 F HN 0.004 nan 8.300 nan 0.000 0.475 111 L N -0.433 120.758 121.223 -0.052 0.000 2.156 111 L HA -0.174 4.165 4.340 -0.002 0.000 0.208 111 L C 2.412 179.153 176.870 -0.216 0.000 1.095 111 L CA 0.762 55.511 54.840 -0.153 0.000 0.770 111 L CB -0.608 41.495 42.059 0.073 0.000 0.914 111 L HN 0.220 nan 8.230 nan 0.000 0.439 112 L N -0.366 120.772 121.223 -0.142 0.000 2.131 112 L HA -0.206 4.133 4.340 -0.002 0.000 0.210 112 L C 2.823 179.574 176.870 -0.198 0.000 1.092 112 L CA 1.491 56.254 54.840 -0.129 0.000 0.759 112 L CB -0.524 41.488 42.059 -0.078 0.000 0.903 112 L HN 0.376 nan 8.230 nan 0.000 0.435 113 S N -0.473 115.052 115.700 -0.292 0.000 2.469 113 S HA -0.170 4.299 4.470 -0.002 0.000 0.238 113 S C 1.602 175.967 174.600 -0.392 0.000 0.998 113 S CA 0.945 58.950 58.200 -0.324 0.000 0.957 113 S CB -0.131 62.841 63.200 -0.379 0.000 0.764 113 S HN 0.417 nan 8.310 nan 0.000 0.514 114 K N -0.080 120.026 120.400 -0.490 0.000 2.478 114 K HA 0.389 4.708 4.320 -0.002 0.000 0.205 114 K C 1.024 177.500 176.600 -0.207 0.000 1.033 114 K CA 0.297 56.299 56.287 -0.475 0.000 1.091 114 K CB 0.656 32.553 32.500 -1.005 0.000 0.844 114 K HN 0.452 nan 8.250 nan 0.000 0.507 115 G N 1.047 109.755 108.800 -0.153 0.000 2.254 115 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.225 115 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.225 115 G C 0.325 175.201 174.900 -0.040 0.000 1.003 115 G CA -0.211 44.848 45.100 -0.068 0.000 0.622 115 G HN 0.424 nan 8.290 nan 0.000 0.507 116 A N 0.927 123.723 122.820 -0.040 0.000 2.565 116 A HA 0.538 4.858 4.320 -0.002 0.000 0.237 116 A C 1.137 178.714 177.584 -0.012 0.000 1.053 116 A CA 1.332 53.367 52.037 -0.003 0.000 0.755 116 A CB 0.055 19.063 19.000 0.015 0.000 0.980 116 A HN 2.101 nan 8.150 nan 0.000 0.506 117 S N 1.885 117.587 115.700 0.003 0.000 2.617 117 S HA 0.235 4.704 4.470 -0.002 0.000 0.269 117 S C 1.174 175.776 174.600 0.003 0.000 1.292 117 S CA 0.067 58.267 58.200 -0.000 0.000 1.010 117 S CB 1.112 64.315 63.200 0.005 0.000 0.944 117 S HN 0.897 nan 8.310 nan 0.000 0.536 118 K N 1.056 121.456 120.400 -0.000 0.000 2.074 118 K HA -0.251 4.068 4.320 -0.002 0.000 0.209 118 K C 1.421 178.025 176.600 0.007 0.000 1.048 118 K CA 2.199 58.487 56.287 0.002 0.000 0.926 118 K CB -0.407 32.092 32.500 -0.001 0.000 0.713 118 K HN 0.740 nan 8.250 nan 0.000 0.444 119 E N 0.611 120.816 120.200 0.009 0.000 2.072 119 E HA -0.114 4.235 4.350 -0.002 0.000 0.191 119 E C 2.064 178.676 176.600 0.019 0.000 0.985 119 E CA 1.224 57.631 56.400 0.013 0.000 0.801 119 E CB -0.172 29.535 29.700 0.012 0.000 0.750 119 E HN 0.081 nan 8.360 nan 0.000 0.452 120 V N 1.189 121.117 119.914 0.022 0.000 2.287 120 V HA -0.277 3.842 4.120 -0.002 0.000 0.248 120 V C 2.154 178.270 176.094 0.036 0.000 1.053 120 V CA 1.702 64.021 62.300 0.033 0.000 1.027 120 V CB -0.449 31.397 31.823 0.037 0.000 0.646 120 V HN 0.277 nan 8.190 nan 0.000 0.447 121 I N 0.291 120.879 120.570 0.029 0.000 2.163 121 I HA -0.266 3.903 4.170 -0.002 0.000 0.243 121 I C 2.691 178.814 176.117 0.010 0.000 1.085 121 I CA 1.579 62.894 61.300 0.025 0.000 1.347 121 I CB -0.706 37.305 38.000 0.019 0.000 1.044 121 I HN 0.307 nan 8.210 nan 0.000 0.408 122 A N -0.075 122.752 122.820 0.011 0.000 1.883 122 A HA -0.265 4.054 4.320 -0.002 0.000 0.217 122 A C 2.516 180.109 177.584 0.014 0.000 1.186 122 A CA 2.380 54.422 52.037 0.010 0.000 0.624 122 A CB -0.881 18.126 19.000 0.012 0.000 0.822 122 A HN 0.413 nan 8.150 nan 0.000 0.444 123 S N -0.549 115.164 115.700 0.022 0.000 2.356 123 S HA -0.125 4.345 4.470 -0.002 0.000 0.223 123 S C 1.926 176.547 174.600 0.035 0.000 1.032 123 S CA 1.396 59.614 58.200 0.030 0.000 1.005 123 S CB -0.526 62.694 63.200 0.034 0.000 0.867 123 S HN 0.475 nan 8.310 nan 0.000 0.449 124 I N 1.052 121.641 120.570 0.031 0.000 2.163 124 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 124 I C 2.128 178.231 176.117 -0.024 0.000 1.085 124 I CA 1.524 62.838 61.300 0.024 0.000 1.347 124 I CB -0.332 37.682 38.000 0.023 0.000 1.044 124 I HN 0.350 nan 8.210 nan 0.000 0.408 125 I N -0.225 120.315 120.570 -0.050 0.000 2.315 125 I HA -0.238 3.932 4.170 -0.002 0.000 0.248 125 I C 2.548 178.660 176.117 -0.008 0.000 1.117 125 I CA 1.003 62.262 61.300 -0.067 0.000 1.404 125 I CB -0.311 37.648 38.000 -0.068 0.000 1.071 125 I HN 0.114 nan 8.210 nan 0.000 0.419 126 S N 0.491 116.202 115.700 0.018 0.000 2.383 126 S HA -0.169 4.300 4.470 -0.002 0.000 0.229 126 S C 2.074 176.704 174.600 0.050 0.000 1.030 126 S CA 1.366 59.590 58.200 0.040 0.000 1.002 126 S CB -0.238 62.982 63.200 0.035 0.000 0.829 126 S HN 0.415 nan 8.310 nan 0.000 0.467 127 R N -1.317 119.221 120.500 0.065 0.000 2.140 127 R HA 0.161 4.501 4.340 -0.002 0.000 0.213 127 R C 0.010 176.406 176.300 0.160 0.000 1.059 127 R CA 0.649 56.810 56.100 0.102 0.000 1.000 127 R CB 0.165 30.535 30.300 0.116 0.000 0.910 127 R HN 0.336 nan 8.270 nan 0.000 0.455 128 Y N 0.666 120.956 120.300 -0.016 0.000 2.592 128 Y HA 0.266 4.815 4.550 -0.002 0.000 0.354 128 Y C -2.206 173.636 175.900 -0.096 0.000 1.063 128 Y CA -2.582 55.503 58.100 -0.025 0.000 1.205 128 Y CB 1.485 39.952 38.460 0.011 0.000 1.106 128 Y HN -0.078 nan 8.280 nan 0.000 0.649 129 P HA -0.247 nan 4.420 nan 0.000 0.217 129 P C 1.495 178.675 177.300 -0.200 0.000 1.151 129 P CA 1.574 64.577 63.100 -0.161 0.000 0.849 129 P CB 0.189 31.814 31.700 -0.124 0.000 0.787 130 R N -0.140 120.217 120.500 -0.238 0.000 2.261 130 R HA -0.141 4.198 4.340 -0.002 0.000 0.236 130 R C 1.975 178.284 176.300 0.016 0.000 1.141 130 R CA 1.187 57.216 56.100 -0.118 0.000 1.001 130 R CB -0.746 29.478 30.300 -0.127 0.000 0.866 130 R HN 0.074 nan 8.270 nan 0.000 0.468 131 A N 1.615 124.426 122.820 -0.014 0.000 1.948 131 A HA -0.186 4.133 4.320 -0.002 0.000 0.220 131 A C 2.039 179.551 177.584 -0.119 0.000 1.177 131 A CA 1.680 53.578 52.037 -0.232 0.000 0.636 131 A CB -0.779 17.686 19.000 -0.892 0.000 0.815 131 A HN 0.646 nan 8.150 nan 0.000 0.449 132 I N -1.841 118.648 120.570 -0.136 0.000 3.444 132 I HA -0.001 4.168 4.170 -0.002 0.000 0.287 132 I C 1.385 177.457 176.117 -0.074 0.000 1.302 132 I CA 1.546 62.781 61.300 -0.107 0.000 1.368 132 I CB -0.479 37.431 38.000 -0.151 0.000 1.048 132 I HN 0.291 nan 8.210 nan 0.000 0.487 133 T N -2.453 112.075 114.554 -0.043 0.000 3.054 133 T HA 0.312 4.662 4.350 -0.002 0.000 0.255 133 T C 0.818 175.517 174.700 -0.001 0.000 1.035 133 T CA -0.541 61.540 62.100 -0.032 0.000 0.941 133 T CB 0.046 68.894 68.868 -0.033 0.000 1.026 133 T HN 0.167 nan 8.240 nan 0.000 0.533 134 R N 2.884 123.400 120.500 0.026 0.000 2.500 134 R HA 0.493 4.832 4.340 -0.002 0.000 0.275 134 R C 0.550 176.836 176.300 -0.022 0.000 1.051 134 R CA -0.249 55.864 56.100 0.023 0.000 1.088 134 R CB 0.636 30.990 30.300 0.090 0.000 1.063 134 R HN 0.518 nan 8.270 nan 0.000 0.511 135 T N -1.705 112.820 114.554 -0.049 0.000 2.934 135 T HA 0.278 4.627 4.350 -0.002 0.000 0.283 135 T C -1.800 172.826 174.700 -0.124 0.000 1.005 135 T CA -1.936 60.125 62.100 -0.066 0.000 1.041 135 T CB 1.579 70.418 68.868 -0.049 0.000 1.042 135 T HN 0.142 nan 8.240 nan 0.000 0.505 136 P HA -0.201 nan 4.420 nan 0.000 0.217 136 P C 1.358 178.570 177.300 -0.147 0.000 1.151 136 P CA 1.597 64.608 63.100 -0.149 0.000 0.849 136 P CB 0.032 31.705 31.700 -0.045 0.000 0.787 137 E N -0.452 119.696 120.200 -0.086 0.000 2.028 137 E HA -0.187 4.162 4.350 -0.002 0.000 0.191 137 E C 1.735 178.291 176.600 -0.074 0.000 0.988 137 E CA 1.303 57.670 56.400 -0.055 0.000 0.799 137 E CB -1.276 28.405 29.700 -0.032 0.000 0.755 137 E HN 0.290 nan 8.360 nan 0.000 0.447 138 N N 1.131 119.775 118.700 -0.092 0.000 2.043 138 N HA -0.149 4.590 4.740 -0.002 0.000 0.193 138 N C 2.026 177.445 175.510 -0.151 0.000 1.037 138 N CA 1.453 54.441 53.050 -0.105 0.000 0.851 138 N CB -0.253 38.174 38.487 -0.100 0.000 1.027 138 N HN 0.053 nan 8.380 nan 0.000 0.422 139 L N 0.305 121.385 121.223 -0.238 0.000 1.997 139 L HA -0.257 4.082 4.340 -0.002 0.000 0.216 139 L C 2.646 179.405 176.870 -0.186 0.000 1.074 139 L CA 1.196 55.821 54.840 -0.358 0.000 0.763 139 L CB -0.665 40.848 42.059 -0.910 0.000 0.890 139 L HN 0.257 nan 8.230 nan 0.000 0.434 140 S N -0.394 115.191 115.700 -0.192 0.000 2.368 140 S HA -0.248 4.221 4.470 -0.002 0.000 0.225 140 S C 2.085 176.809 174.600 0.207 0.000 1.030 140 S CA 1.755 60.060 58.200 0.177 0.000 0.999 140 S CB -0.113 63.175 63.200 0.147 0.000 0.844 140 S HN 0.351 nan 8.310 nan 0.000 0.459 141 K N 0.362 120.816 120.400 0.089 0.000 2.103 141 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 141 K C 2.481 179.137 176.600 0.094 0.000 1.052 141 K CA 0.941 57.279 56.287 0.084 0.000 0.945 141 K CB -0.204 32.312 32.500 0.027 0.000 0.722 141 K HN 0.292 nan 8.250 nan 0.000 0.443 142 R N -0.126 120.389 120.500 0.025 0.000 2.066 142 R HA -0.149 4.190 4.340 -0.002 0.000 0.232 142 R C 2.222 178.586 176.300 0.108 0.000 1.131 142 R CA 1.546 57.586 56.100 -0.099 0.000 0.955 142 R CB -0.385 29.575 30.300 -0.568 0.000 0.851 142 R HN 0.426 nan 8.270 nan 0.000 0.432 143 W N 2.131 123.527 121.300 0.160 0.000 2.333 143 W HA -0.234 4.425 4.660 -0.001 0.000 0.316 143 W C 1.075 177.711 176.519 0.195 0.000 1.215 143 W CA 1.920 59.408 57.345 0.238 0.000 1.278 143 W CB -0.489 29.163 29.460 0.320 0.000 1.154 143 W HN 0.188 nan 8.180 nan 0.000 0.486 144 D N 0.448 121.122 120.400 0.456 0.000 2.133 144 D HA -0.222 4.417 4.640 -0.002 0.000 0.195 144 D C 2.311 178.744 176.300 0.221 0.000 0.997 144 D CA 1.744 55.925 54.000 0.302 0.000 0.840 144 D CB -0.893 40.034 40.800 0.212 0.000 0.947 144 D HN 0.222 nan 8.370 nan 0.000 0.452 145 L N -0.733 120.615 121.223 0.210 0.000 2.017 145 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 145 L C 2.418 179.413 176.870 0.209 0.000 1.073 145 L CA 0.985 55.938 54.840 0.188 0.000 0.745 145 L CB -0.368 41.802 42.059 0.186 0.000 0.894 145 L HN 0.147 nan 8.230 nan 0.000 0.432 146 W N 0.182 121.429 121.300 -0.088 0.000 2.342 146 W HA -0.147 4.512 4.660 -0.002 0.000 0.297 146 W C 2.633 179.040 176.519 -0.187 0.000 1.213 146 W CA 0.652 57.869 57.345 -0.213 0.000 1.251 146 W CB -0.455 28.828 29.460 -0.294 0.000 1.136 146 W HN 0.001 nan 8.180 nan 0.000 0.526 147 R N 0.686 121.260 120.500 0.123 0.000 2.316 147 R HA -0.050 4.290 4.340 -0.002 0.000 0.202 147 R C 1.566 177.904 176.300 0.063 0.000 1.029 147 R CA 0.654 56.806 56.100 0.086 0.000 1.018 147 R CB -0.435 29.967 30.300 0.170 0.000 0.888 147 R HN 0.135 nan 8.270 nan 0.000 0.471 148 K N 0.126 120.562 120.400 0.060 0.000 2.439 148 K HA 0.035 4.354 4.320 -0.002 0.000 0.197 148 K C 1.736 178.346 176.600 0.018 0.000 1.041 148 K CA 0.765 57.084 56.287 0.053 0.000 0.970 148 K CB 0.239 32.785 32.500 0.076 0.000 0.773 148 K HN 0.273 nan 8.250 nan 0.000 0.479 149 I N -0.717 119.818 120.570 -0.059 0.000 3.739 149 I HA -0.010 4.159 4.170 -0.002 0.000 0.272 149 I C 0.244 176.286 176.117 -0.125 0.000 1.167 149 I CA 0.012 61.234 61.300 -0.129 0.000 1.386 149 I CB 0.617 38.428 38.000 -0.316 0.000 1.490 149 I HN -0.319 nan 8.210 nan 0.000 0.452 150 V N 2.164 121.994 119.914 -0.139 0.000 2.498 150 V HA 0.046 4.165 4.120 -0.002 0.000 0.279 150 V C 1.493 177.566 176.094 -0.035 0.000 1.048 150 V CA 0.337 62.576 62.300 -0.103 0.000 0.967 150 V CB 1.279 33.026 31.823 -0.126 0.000 0.988 150 V HN 0.483 nan 8.190 nan 0.000 0.473 151 T N 0.019 114.561 114.554 -0.020 0.000 3.055 151 T HA 0.041 4.390 4.350 -0.002 0.000 0.265 151 T C 0.639 175.356 174.700 0.028 0.000 1.111 151 T CA 0.605 62.709 62.100 0.007 0.000 1.118 151 T CB -0.036 68.835 68.868 0.003 0.000 0.909 151 T HN 0.777 nan 8.240 nan 0.000 0.501 152 S N -0.490 115.229 115.700 0.032 0.000 2.564 152 S HA 0.455 4.924 4.470 -0.002 0.000 0.274 152 S C -0.289 174.371 174.600 0.100 0.000 1.124 152 S CA -0.806 57.430 58.200 0.061 0.000 0.869 152 S CB 2.012 65.237 63.200 0.042 0.000 1.105 152 S HN -0.076 nan 8.310 nan 0.000 0.472 153 D N 0.801 121.306 120.400 0.176 0.000 2.149 153 D HA -0.089 4.550 4.640 -0.002 0.000 0.198 153 D C 1.789 178.222 176.300 0.221 0.000 0.990 153 D CA 1.228 55.422 54.000 0.323 0.000 0.839 153 D CB -0.288 40.675 40.800 0.273 0.000 0.948 153 D HN 0.476 nan 8.370 nan 0.000 0.460 154 L N 1.248 122.540 121.223 0.115 0.000 2.093 154 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 154 L C 1.815 178.714 176.870 0.048 0.000 1.085 154 L CA 1.690 56.575 54.840 0.075 0.000 0.755 154 L CB -0.390 41.695 42.059 0.044 0.000 0.904 154 L HN -0.081 nan 8.230 nan 0.000 0.435 155 E N -0.331 119.886 120.200 0.028 0.000 2.153 155 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 155 E C 2.204 178.790 176.600 -0.025 0.000 0.988 155 E CA 1.605 58.003 56.400 -0.003 0.000 0.811 155 E CB -0.168 29.520 29.700 -0.020 0.000 0.746 155 E HN 0.611 nan 8.360 nan 0.000 0.466 156 I N 0.216 120.747 120.570 -0.064 0.000 2.406 156 I HA -0.200 3.969 4.170 -0.002 0.000 0.249 156 I C 2.231 178.247 176.117 -0.169 0.000 1.122 156 I CA 0.468 61.639 61.300 -0.215 0.000 1.431 156 I CB -0.102 37.453 38.000 -0.742 0.000 1.087 156 I HN -0.017 nan 8.210 nan 0.000 0.424 157 V N 1.534 121.450 119.914 0.004 0.000 2.287 157 V HA -0.297 3.822 4.120 -0.002 0.000 0.248 157 V C 2.180 178.295 176.094 0.034 0.000 1.053 157 V CA 2.002 64.345 62.300 0.073 0.000 1.027 157 V CB -0.898 30.995 31.823 0.118 0.000 0.646 157 V HN 0.468 nan 8.190 nan 0.000 0.447 158 N N 0.109 118.826 118.700 0.027 0.000 2.166 158 N HA -0.090 4.649 4.740 -0.002 0.000 0.186 158 N C 1.757 177.288 175.510 0.035 0.000 1.019 158 N CA 1.541 54.608 53.050 0.028 0.000 0.856 158 N CB -0.353 38.146 38.487 0.020 0.000 0.993 158 N HN 0.457 nan 8.380 nan 0.000 0.426 159 I N 0.369 120.960 120.570 0.035 0.000 2.179 159 I HA -0.228 3.941 4.170 -0.002 0.000 0.242 159 I C 1.666 177.838 176.117 0.091 0.000 1.088 159 I CA 0.757 62.102 61.300 0.074 0.000 1.357 159 I CB -0.132 37.950 38.000 0.137 0.000 1.051 159 I HN 0.009 nan 8.210 nan 0.000 0.409 160 L N 0.410 121.660 121.223 0.045 0.000 2.093 160 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 160 L C 2.478 179.409 176.870 0.102 0.000 1.085 160 L CA 1.651 56.529 54.840 0.063 0.000 0.755 160 L CB -0.838 41.214 42.059 -0.013 0.000 0.904 160 L HN 0.277 nan 8.230 nan 0.000 0.435 161 E N -0.492 119.753 120.200 0.075 0.000 2.106 161 E HA -0.203 4.146 4.350 -0.002 0.000 0.192 161 E C 2.336 178.977 176.600 0.068 0.000 0.984 161 E CA 0.798 57.240 56.400 0.070 0.000 0.806 161 E CB 0.140 29.872 29.700 0.053 0.000 0.750 161 E HN 0.391 nan 8.360 nan 0.000 0.458 162 R N -0.130 120.410 120.500 0.067 0.000 2.061 162 R HA 0.017 4.356 4.340 -0.002 0.000 0.230 162 R C 0.789 177.134 176.300 0.075 0.000 1.140 162 R CA 1.119 57.257 56.100 0.063 0.000 0.940 162 R CB -0.063 30.274 30.300 0.061 0.000 0.839 162 R HN -0.056 nan 8.270 nan 0.000 0.429 163 S N -0.778 114.979 115.700 0.096 0.000 2.677 163 S HA 0.300 4.769 4.470 -0.002 0.000 0.283 163 S C -2.392 172.291 174.600 0.138 0.000 1.159 163 S CA -1.557 56.706 58.200 0.106 0.000 1.001 163 S CB 1.877 65.134 63.200 0.095 0.000 1.032 163 S HN -0.119 nan 8.310 nan 0.000 0.487 164 P HA 0.038 nan 4.420 nan 0.000 0.230 164 P C 1.020 178.432 177.300 0.186 0.000 1.158 164 P CA 0.434 63.700 63.100 0.275 0.000 0.769 164 P CB 0.291 32.140 31.700 0.249 0.000 0.807 165 E N 0.707 120.917 120.200 0.017 0.000 2.047 165 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 165 E C 2.030 178.578 176.600 -0.087 0.000 0.987 165 E CA 1.957 58.249 56.400 -0.180 0.000 0.799 165 E CB -0.581 29.089 29.700 -0.049 0.000 0.752 165 E HN 0.200 nan 8.360 nan 0.000 0.449 166 S N -0.350 115.399 115.700 0.081 0.000 2.370 166 S HA -0.196 4.273 4.470 -0.002 0.000 0.226 166 S C 2.046 176.737 174.600 0.152 0.000 1.033 166 S CA 1.134 59.440 58.200 0.177 0.000 1.011 166 S CB -0.750 62.650 63.200 0.334 0.000 0.852 166 S HN 0.399 nan 8.310 nan 0.000 0.457 167 F N 1.042 120.910 119.950 -0.138 0.000 2.206 167 F HA 0.210 4.736 4.527 -0.002 0.000 0.298 167 F C 1.428 176.859 175.800 -0.615 0.000 1.090 167 F CA 0.969 58.610 58.000 -0.599 0.000 1.323 167 F CB 0.031 38.365 39.000 -1.110 0.000 1.028 167 F HN 0.141 nan 8.300 nan 0.000 0.492 168 F N 0.127 120.019 119.950 -0.096 0.000 2.731 168 F HA 0.193 4.719 4.527 -0.002 0.000 0.298 168 F C 2.167 177.880 175.800 -0.146 0.000 1.106 168 F CA 0.089 58.021 58.000 -0.114 0.000 1.329 168 F CB -0.415 38.580 39.000 -0.008 0.000 1.100 168 F HN -0.139 nan 8.300 nan 0.000 0.592 169 R N -0.415 120.011 120.500 -0.124 0.000 2.299 169 R HA 0.126 4.465 4.340 -0.002 0.000 0.197 169 R C 0.307 176.651 176.300 0.072 0.000 0.971 169 R CA 0.537 56.633 56.100 -0.006 0.000 1.030 169 R CB 0.055 30.310 30.300 -0.075 0.000 0.932 169 R HN 0.138 nan 8.270 nan 0.000 0.477 170 S N -0.420 115.281 115.700 0.001 0.000 2.549 170 S HA 0.272 4.741 4.470 -0.002 0.000 0.280 170 S C -0.856 173.708 174.600 -0.060 0.000 1.109 170 S CA -0.923 57.273 58.200 -0.007 0.000 0.905 170 S CB 1.874 65.067 63.200 -0.012 0.000 1.081 170 S HN 0.248 nan 8.310 nan 0.000 0.477 171 N N 2.437 121.116 118.700 -0.036 0.000 2.187 171 N HA 0.169 4.908 4.740 -0.002 0.000 0.212 171 N C -0.448 175.027 175.510 -0.058 0.000 1.152 171 N CA -0.059 52.953 53.050 -0.063 0.000 0.872 171 N CB 0.001 38.472 38.487 -0.027 0.000 1.025 171 N HN 0.547 nan 8.380 nan 0.000 0.514 172 N N 1.148 119.823 118.700 -0.042 0.000 2.663 172 N HA 0.104 4.843 4.740 -0.002 0.000 0.250 172 N C 0.122 175.619 175.510 -0.022 0.000 1.129 172 N CA 0.030 53.066 53.050 -0.023 0.000 0.995 172 N CB -0.073 38.409 38.487 -0.008 0.000 1.324 172 N HN 0.056 nan 8.380 nan 0.000 0.512 173 N N 1.932 120.614 118.700 -0.029 0.000 2.457 173 N HA -0.093 4.646 4.740 -0.002 0.000 0.180 173 N C 1.439 176.960 175.510 0.019 0.000 1.050 173 N CA 0.175 53.216 53.050 -0.015 0.000 0.906 173 N CB 0.218 38.688 38.487 -0.028 0.000 0.968 173 N HN 0.451 nan 8.380 nan 0.000 0.445 174 L N 1.392 122.624 121.223 0.015 0.000 2.044 174 L HA -0.038 4.301 4.340 -0.002 0.000 0.205 174 L C 1.861 178.751 176.870 0.034 0.000 1.075 174 L CA 1.619 56.474 54.840 0.025 0.000 0.747 174 L CB -1.027 41.041 42.059 0.016 0.000 0.903 174 L HN 0.041 nan 8.230 nan 0.000 0.435 175 N N -0.610 118.105 118.700 0.025 0.000 2.069 175 N HA -0.250 4.489 4.740 -0.002 0.000 0.191 175 N C 1.869 177.413 175.510 0.057 0.000 1.031 175 N CA 1.849 54.915 53.050 0.026 0.000 0.852 175 N CB -0.447 38.047 38.487 0.012 0.000 1.018 175 N HN 0.353 nan 8.380 nan 0.000 0.423 176 L N 1.417 122.684 121.223 0.074 0.000 1.990 176 L HA -0.165 4.174 4.340 -0.002 0.000 0.213 176 L C 2.131 179.092 176.870 0.151 0.000 1.072 176 L CA 2.040 56.960 54.840 0.134 0.000 0.755 176 L CB -1.254 40.885 42.059 0.134 0.000 0.889 176 L HN 0.386 nan 8.230 nan 0.000 0.432 177 E N -1.043 119.225 120.200 0.114 0.000 2.110 177 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 177 E C 1.888 178.565 176.600 0.129 0.000 0.988 177 E CA 1.154 57.626 56.400 0.120 0.000 0.804 177 E CB -0.026 29.729 29.700 0.092 0.000 0.745 177 E HN 0.575 nan 8.360 nan 0.000 0.458 178 N N 1.061 119.823 118.700 0.103 0.000 2.120 178 N HA -0.149 4.590 4.740 -0.002 0.000 0.188 178 N C 1.505 177.102 175.510 0.146 0.000 1.024 178 N CA 0.980 54.092 53.050 0.105 0.000 0.852 178 N CB -0.565 37.955 38.487 0.054 0.000 1.003 178 N HN 0.192 nan 8.380 nan 0.000 0.424 179 N N 1.155 119.931 118.700 0.127 0.000 2.104 179 N HA -0.076 4.663 4.740 -0.002 0.000 0.190 179 N C 1.862 177.475 175.510 0.171 0.000 1.024 179 N CA 0.659 53.787 53.050 0.129 0.000 0.853 179 N CB -0.323 38.204 38.487 0.066 0.000 1.008 179 N HN 0.339 nan 8.380 nan 0.000 0.424 180 I N 0.964 121.669 120.570 0.225 0.000 2.226 180 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 180 I C 2.021 178.272 176.117 0.223 0.000 1.100 180 I CA 1.122 62.557 61.300 0.225 0.000 1.374 180 I CB -0.159 37.973 38.000 0.219 0.000 1.057 180 I HN 0.102 nan 8.210 nan 0.000 0.413 181 K N 0.379 120.922 120.400 0.240 0.000 2.025 181 K HA -0.190 4.130 4.320 -0.002 0.000 0.207 181 K C 2.097 178.836 176.600 0.232 0.000 1.049 181 K CA 1.504 57.940 56.287 0.249 0.000 0.933 181 K CB -0.332 32.276 32.500 0.180 0.000 0.714 181 K HN 0.128 nan 8.250 nan 0.000 0.438 182 F N 1.728 121.717 119.950 0.064 0.000 2.171 182 F HA -0.142 4.384 4.527 -0.002 0.000 0.300 182 F C 1.606 177.409 175.800 0.005 0.000 1.090 182 F CA 1.289 59.305 58.000 0.026 0.000 1.293 182 F CB -0.141 38.854 39.000 -0.008 0.000 1.013 182 F HN -0.101 nan 8.300 nan 0.000 0.486 183 L N -1.336 119.793 121.223 -0.157 0.000 2.093 183 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 183 L C 2.337 179.049 176.870 -0.262 0.000 1.085 183 L CA 1.328 55.972 54.840 -0.326 0.000 0.755 183 L CB -0.963 40.942 42.059 -0.257 0.000 0.904 183 L HN 0.137 nan 8.230 nan 0.000 0.435 184 Y N 0.018 120.255 120.300 -0.105 0.000 2.165 184 Y HA -0.322 4.227 4.550 -0.001 0.000 0.286 184 Y C 3.033 178.864 175.900 -0.115 0.000 1.155 184 Y CA 1.492 59.545 58.100 -0.080 0.000 1.164 184 Y CB -0.209 38.234 38.460 -0.028 0.000 0.978 184 Y HN 0.298 nan 8.280 nan 0.000 0.513 185 S N -1.045 114.667 115.700 0.020 0.000 2.507 185 S HA -0.107 4.362 4.470 -0.002 0.000 0.235 185 S C 1.718 176.222 174.600 -0.160 0.000 0.988 185 S CA 1.006 59.176 58.200 -0.049 0.000 0.944 185 S CB -0.651 62.539 63.200 -0.017 0.000 0.762 185 S HN 0.203 nan 8.310 nan 0.000 0.526 186 V N 0.924 120.666 119.914 -0.287 0.000 3.306 186 V HA 0.316 4.435 4.120 -0.002 0.000 0.264 186 V C 1.866 177.871 176.094 -0.148 0.000 1.149 186 V CA 1.017 63.139 62.300 -0.297 0.000 1.143 186 V CB -0.417 31.140 31.823 -0.444 0.000 0.767 186 V HN 0.823 nan 8.190 nan 0.000 0.476 187 G N -0.226 108.521 108.800 -0.089 0.000 2.175 187 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.182 187 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.182 187 G C 0.010 174.895 174.900 -0.025 0.000 1.003 187 G CA -0.226 44.852 45.100 -0.037 0.000 0.666 187 G HN 0.382 nan 8.290 nan 0.000 0.506 188 L N 2.638 123.829 121.223 -0.053 0.000 2.331 188 L HA 0.489 4.828 4.340 -0.002 0.000 0.278 188 L C 1.552 178.418 176.870 -0.008 0.000 1.106 188 L CA -0.108 54.690 54.840 -0.069 0.000 0.824 188 L CB 0.981 42.948 42.059 -0.154 0.000 1.142 188 L HN 0.380 nan 8.230 nan 0.000 0.443 189 T N -0.707 113.851 114.554 0.006 0.000 2.856 189 T HA 0.069 4.419 4.350 -0.002 0.000 0.306 189 T C 1.138 175.859 174.700 0.035 0.000 1.062 189 T CA -0.455 61.683 62.100 0.063 0.000 1.083 189 T CB 1.096 69.982 68.868 0.029 0.000 0.984 189 T HN 0.698 nan 8.240 nan 0.000 0.542 190 R N 0.926 121.515 120.500 0.148 0.000 2.120 190 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 190 R C 2.174 178.472 176.300 -0.003 0.000 1.123 190 R CA 1.463 57.619 56.100 0.093 0.000 0.975 190 R CB -0.241 30.177 30.300 0.196 0.000 0.866 190 R HN 0.749 nan 8.270 nan 0.000 0.446 191 K N -0.138 120.269 120.400 0.011 0.000 2.063 191 K HA -0.198 4.121 4.320 -0.002 0.000 0.208 191 K C 2.306 178.896 176.600 -0.017 0.000 1.048 191 K CA 1.540 57.825 56.287 -0.003 0.000 0.928 191 K CB -0.410 32.096 32.500 0.011 0.000 0.713 191 K HN 0.281 nan 8.250 nan 0.000 0.442 192 C N 1.312 120.600 119.300 -0.020 0.000 2.453 192 C HA -0.034 4.426 4.460 -0.002 0.000 0.277 192 C C 2.456 177.401 174.990 -0.074 0.000 1.262 192 C CA 0.364 59.366 59.018 -0.027 0.000 1.718 192 C CB -0.953 26.770 27.740 -0.027 0.000 2.031 192 C HN 0.390 nan 8.230 nan 0.000 0.480 193 L N 0.426 121.581 121.223 -0.115 0.000 2.042 193 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 193 L C 2.945 179.752 176.870 -0.106 0.000 1.076 193 L CA 2.116 56.898 54.840 -0.097 0.000 0.749 193 L CB -1.285 40.640 42.059 -0.222 0.000 0.893 193 L HN 0.603 nan 8.230 nan 0.000 0.432 194 C N 0.247 119.469 119.300 -0.130 0.000 2.429 194 C HA -0.193 4.266 4.460 -0.002 0.000 0.277 194 C C 3.140 178.043 174.990 -0.145 0.000 1.262 194 C CA 1.058 59.982 59.018 -0.156 0.000 1.733 194 C CB -0.735 26.942 27.740 -0.106 0.000 2.010 194 C HN 0.473 nan 8.230 nan 0.000 0.483 195 R N 0.029 120.464 120.500 -0.109 0.000 2.070 195 R HA -0.101 4.238 4.340 -0.002 0.000 0.233 195 R C 2.339 178.534 176.300 -0.175 0.000 1.137 195 R CA 1.855 57.877 56.100 -0.130 0.000 0.945 195 R CB -0.506 29.735 30.300 -0.099 0.000 0.845 195 R HN 0.574 nan 8.270 nan 0.000 0.430 196 L N 0.616 121.758 121.223 -0.135 0.000 2.012 196 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 196 L C 2.539 179.381 176.870 -0.048 0.000 1.073 196 L CA 1.028 55.797 54.840 -0.118 0.000 0.748 196 L CB -0.443 41.590 42.059 -0.044 0.000 0.891 196 L HN 0.312 nan 8.230 nan 0.000 0.431 197 L N -0.845 120.359 121.223 -0.031 0.000 2.056 197 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 197 L C 2.411 179.114 176.870 -0.279 0.000 1.078 197 L CA 2.041 56.726 54.840 -0.259 0.000 0.749 197 L CB -0.685 40.895 42.059 -0.798 0.000 0.901 197 L HN 0.143 nan 8.230 nan 0.000 0.433 198 T N -0.136 114.281 114.554 -0.228 0.000 2.737 198 T HA -0.101 4.248 4.350 -0.002 0.000 0.265 198 T C 1.757 176.383 174.700 -0.124 0.000 1.038 198 T CA 1.593 63.594 62.100 -0.164 0.000 1.144 198 T CB -0.260 68.528 68.868 -0.134 0.000 0.866 198 T HN 0.389 nan 8.240 nan 0.000 0.434 199 N N 1.176 119.766 118.700 -0.184 0.000 2.173 199 N HA 0.090 4.829 4.740 -0.002 0.000 0.184 199 N C 0.849 176.261 175.510 -0.163 0.000 1.025 199 N CA 0.779 53.692 53.050 -0.229 0.000 0.852 199 N CB 0.071 38.226 38.487 -0.553 0.000 0.998 199 N HN 0.314 nan 8.380 nan 0.000 0.427 200 A N 1.283 123.969 122.820 -0.223 0.000 3.204 200 A HA 0.411 4.730 4.320 -0.002 0.000 0.327 200 A C -1.887 175.692 177.584 -0.009 0.000 0.998 200 A CA -1.172 50.820 52.037 -0.076 0.000 0.891 200 A CB 0.763 19.667 19.000 -0.160 0.000 1.061 200 A HN -0.051 nan 8.150 nan 0.000 0.478 201 P HA -0.199 nan 4.420 nan 0.000 0.218 201 P C 1.489 178.869 177.300 0.133 0.000 1.146 201 P CA 0.989 64.095 63.100 0.010 0.000 0.813 201 P CB 0.193 31.928 31.700 0.059 0.000 0.778 202 R N -0.542 120.020 120.500 0.104 0.000 2.237 202 R HA -0.038 4.301 4.340 -0.002 0.000 0.219 202 R C 1.822 178.143 176.300 0.035 0.000 1.080 202 R CA 1.396 57.550 56.100 0.091 0.000 0.995 202 R CB -1.502 28.841 30.300 0.071 0.000 0.875 202 R HN 0.050 nan 8.270 nan 0.000 0.462 203 T N -0.039 114.500 114.554 -0.026 0.000 2.737 203 T HA -0.163 4.186 4.350 -0.002 0.000 0.269 203 T C 0.931 175.444 174.700 -0.311 0.000 1.040 203 T CA 1.643 63.615 62.100 -0.214 0.000 1.142 203 T CB -0.264 68.364 68.868 -0.400 0.000 0.861 203 T HN 0.221 nan 8.240 nan 0.000 0.456 204 F N 1.159 121.059 119.950 -0.084 0.000 2.664 204 F HA 0.104 4.630 4.527 -0.001 0.000 0.296 204 F C 2.533 178.337 175.800 0.007 0.000 1.125 204 F CA 0.429 58.391 58.000 -0.065 0.000 1.444 204 F CB -0.115 38.788 39.000 -0.162 0.000 1.114 204 F HN 0.150 nan 8.300 nan 0.000 0.576 205 S N -1.635 114.159 115.700 0.156 0.000 2.535 205 S HA 0.092 4.561 4.470 -0.002 0.000 0.214 205 S C 0.552 175.174 174.600 0.036 0.000 0.980 205 S CA -0.447 57.811 58.200 0.097 0.000 0.907 205 S CB -0.552 62.703 63.200 0.091 0.000 0.790 205 S HN 0.044 nan 8.310 nan 0.000 0.510 206 N N 3.839 122.540 118.700 0.002 0.000 2.374 206 N HA 0.098 4.837 4.740 -0.002 0.000 0.241 206 N C 0.226 175.719 175.510 -0.028 0.000 1.262 206 N CA 0.468 53.502 53.050 -0.025 0.000 0.880 206 N CB 0.733 39.183 38.487 -0.062 0.000 1.105 206 N HN 0.593 nan 8.380 nan 0.000 0.438 207 S N 0.781 116.462 115.700 -0.033 0.000 2.572 207 S HA 0.010 4.479 4.470 -0.002 0.000 0.279 207 S C 1.480 176.034 174.600 -0.076 0.000 1.341 207 S CA -0.712 57.462 58.200 -0.042 0.000 1.043 207 S CB 0.535 63.710 63.200 -0.041 0.000 0.887 207 S HN 0.520 nan 8.310 nan 0.000 0.516 208 L N 1.656 122.825 121.223 -0.090 0.000 2.013 208 L HA -0.128 4.211 4.340 -0.002 0.000 0.212 208 L C 1.893 178.625 176.870 -0.230 0.000 1.073 208 L CA 2.186 56.928 54.840 -0.164 0.000 0.753 208 L CB -1.053 40.912 42.059 -0.157 0.000 0.890 208 L HN 0.802 nan 8.230 nan 0.000 0.432 209 D N -0.635 119.667 120.400 -0.163 0.000 2.149 209 D HA -0.198 4.441 4.640 -0.002 0.000 0.198 209 D C 2.191 178.418 176.300 -0.122 0.000 0.990 209 D CA 1.553 55.464 54.000 -0.149 0.000 0.839 209 D CB -0.162 40.581 40.800 -0.094 0.000 0.948 209 D HN 0.348 nan 8.370 nan 0.000 0.460 210 L N 1.417 122.584 121.223 -0.094 0.000 2.017 210 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 210 L C 1.628 178.457 176.870 -0.070 0.000 1.073 210 L CA 1.578 56.377 54.840 -0.069 0.000 0.745 210 L CB -0.650 41.376 42.059 -0.054 0.000 0.894 210 L HN -0.098 nan 8.230 nan 0.000 0.432 211 N N -0.188 118.457 118.700 -0.091 0.000 2.223 211 N HA -0.174 4.565 4.740 -0.002 0.000 0.185 211 N C 1.748 177.248 175.510 -0.016 0.000 1.016 211 N CA 1.129 54.151 53.050 -0.046 0.000 0.863 211 N CB -0.123 38.343 38.487 -0.036 0.000 0.983 211 N HN 0.456 nan 8.380 nan 0.000 0.429 212 K N 0.907 121.182 120.400 -0.208 0.000 2.025 212 K HA -0.057 4.262 4.320 -0.002 0.000 0.207 212 K C 2.051 178.651 176.600 -0.000 0.000 1.049 212 K CA 0.906 57.070 56.287 -0.205 0.000 0.933 212 K CB -0.090 32.187 32.500 -0.372 0.000 0.714 212 K HN 0.258 nan 8.250 nan 0.000 0.438 213 Q N 0.242 120.032 119.800 -0.018 0.000 2.077 213 Q HA -0.242 4.097 4.340 -0.002 0.000 0.206 213 Q C 2.166 178.224 176.000 0.096 0.000 0.989 213 Q CA 1.910 57.733 55.803 0.033 0.000 0.853 213 Q CB -0.195 28.542 28.738 -0.001 0.000 0.907 213 Q HN 0.224 nan 8.270 nan 0.000 0.418 214 M N 0.081 119.724 119.600 0.073 0.000 2.099 214 M HA -0.123 4.356 4.480 -0.002 0.000 0.262 214 M C 1.949 178.366 176.300 0.194 0.000 1.067 214 M CA 1.427 56.796 55.300 0.114 0.000 1.124 214 M CB -0.276 32.351 32.600 0.045 0.000 1.353 214 M HN 0.007 nan 8.290 nan 0.000 0.410 215 V N 0.515 120.530 119.914 0.169 0.000 2.287 215 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 215 V C 2.214 178.408 176.094 0.167 0.000 1.053 215 V CA 2.295 64.696 62.300 0.169 0.000 1.027 215 V CB -1.009 30.959 31.823 0.241 0.000 0.646 215 V HN 0.530 nan 8.190 nan 0.000 0.447 216 E N -0.421 119.883 120.200 0.174 0.000 2.038 216 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 216 E C 2.041 178.728 176.600 0.145 0.000 1.000 216 E CA 1.872 58.356 56.400 0.139 0.000 0.803 216 E CB -0.348 29.423 29.700 0.118 0.000 0.750 216 E HN 0.637 nan 8.360 nan 0.000 0.448 217 F N 1.508 121.492 119.950 0.057 0.000 2.120 217 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 217 F C 1.868 177.721 175.800 0.088 0.000 1.095 217 F CA 1.372 59.407 58.000 0.058 0.000 1.249 217 F CB -0.086 38.943 39.000 0.048 0.000 0.995 217 F HN -0.075 nan 8.300 nan 0.000 0.480 218 L N -0.242 121.064 121.223 0.138 0.000 2.093 218 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 218 L C 2.540 179.483 176.870 0.121 0.000 1.085 218 L CA 1.294 56.196 54.840 0.104 0.000 0.755 218 L CB -0.827 41.315 42.059 0.137 0.000 0.904 218 L HN 0.233 nan 8.230 nan 0.000 0.435 219 Q N -0.118 119.728 119.800 0.076 0.000 2.020 219 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 219 Q C 2.490 178.470 176.000 -0.033 0.000 0.982 219 Q CA 1.769 57.607 55.803 0.058 0.000 0.838 219 Q CB -0.323 28.445 28.738 0.051 0.000 0.899 219 Q HN 0.534 nan 8.270 nan 0.000 0.423 220 A N 1.148 123.924 122.820 -0.074 0.000 1.903 220 A HA -0.264 4.055 4.320 -0.002 0.000 0.219 220 A C 2.296 179.749 177.584 -0.220 0.000 1.191 220 A CA 2.015 53.975 52.037 -0.127 0.000 0.638 220 A CB -1.083 17.849 19.000 -0.113 0.000 0.823 220 A HN 0.450 nan 8.150 nan 0.000 0.451 221 A N -0.728 121.875 122.820 -0.361 0.000 1.933 221 A HA 0.138 4.457 4.320 -0.002 0.000 0.218 221 A C 2.442 179.805 177.584 -0.368 0.000 1.175 221 A CA 1.981 53.789 52.037 -0.381 0.000 0.628 221 A CB -1.442 17.255 19.000 -0.505 0.000 0.814 221 A HN 0.792 nan 8.150 nan 0.000 0.444 222 G N 0.728 109.280 108.800 -0.412 0.000 2.480 222 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.216 222 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.216 222 G C 1.418 176.071 174.900 -0.412 0.000 1.200 222 G CA 1.526 46.128 45.100 -0.830 0.000 0.782 222 G HN 0.873 nan 8.290 nan 0.000 0.554 223 L N -0.959 120.140 121.223 -0.207 0.000 2.240 223 L HA 0.330 4.669 4.340 -0.002 0.000 0.211 223 L C 2.341 179.142 176.870 -0.116 0.000 1.106 223 L CA 1.826 56.597 54.840 -0.116 0.000 0.793 223 L CB -0.898 41.124 42.059 -0.060 0.000 0.927 223 L HN 0.019 nan 8.230 nan 0.000 0.446 224 S N 0.252 115.869 115.700 -0.138 0.000 2.442 224 S HA 0.116 4.585 4.470 -0.002 0.000 0.236 224 S C 1.093 175.626 174.600 -0.112 0.000 1.007 224 S CA 0.847 58.980 58.200 -0.112 0.000 0.965 224 S CB -0.529 62.600 63.200 -0.117 0.000 0.773 224 S HN 0.373 nan 8.310 nan 0.000 0.504 225 L N -1.189 119.941 121.223 -0.156 0.000 2.687 225 L HA 0.527 4.866 4.340 -0.002 0.000 0.252 225 L C 1.447 178.250 176.870 -0.110 0.000 1.115 225 L CA -0.654 54.104 54.840 -0.136 0.000 0.893 225 L CB 0.077 42.024 42.059 -0.187 0.000 1.670 225 L HN 0.041 nan 8.230 nan 0.000 0.531 226 G N -1.581 107.166 108.800 -0.089 0.000 3.474 226 G HA2 0.025 3.984 3.960 -0.002 0.000 0.269 226 G HA3 0.025 3.984 3.960 -0.002 0.000 0.269 226 G C 0.077 174.930 174.900 -0.077 0.000 1.339 226 G CA -0.074 44.983 45.100 -0.072 0.000 1.258 226 G HN 0.399 nan 8.290 nan 0.000 0.560 227 H N 1.576 120.549 119.070 -0.162 0.000 2.604 227 H HA 0.052 4.607 4.556 -0.002 0.000 0.306 227 H C 1.226 176.506 175.328 -0.081 0.000 1.075 227 H CA -0.392 55.573 56.048 -0.139 0.000 1.357 227 H CB 1.259 30.877 29.762 -0.240 0.000 1.426 227 H HN 0.318 nan 8.280 nan 0.000 0.470 228 N N 3.357 121.915 118.700 -0.236 0.000 2.149 228 N HA -0.178 4.561 4.740 -0.002 0.000 0.188 228 N C -0.187 175.349 175.510 0.044 0.000 1.019 228 N CA 1.104 54.098 53.050 -0.093 0.000 0.857 228 N CB 0.101 38.504 38.487 -0.140 0.000 0.997 228 N HN 0.629 nan 8.380 nan 0.000 0.426 229 D N -1.727 118.801 120.400 0.214 0.000 2.479 229 D HA 0.252 4.891 4.640 -0.002 0.000 0.246 229 D C -2.558 173.903 176.300 0.269 0.000 1.336 229 D CA -1.750 52.373 54.000 0.204 0.000 0.967 229 D CB 2.253 43.123 40.800 0.117 0.000 1.275 229 D HN -0.167 nan 8.370 nan 0.000 0.577 230 P HA -0.187 nan 4.420 nan 0.000 0.216 230 P C 1.539 178.892 177.300 0.087 0.000 1.157 230 P CA 2.498 65.645 63.100 0.077 0.000 0.880 230 P CB 0.181 31.907 31.700 0.043 0.000 0.791 231 A N -0.645 122.213 122.820 0.063 0.000 2.032 231 A HA -0.262 4.057 4.320 -0.002 0.000 0.221 231 A C 2.102 179.697 177.584 0.017 0.000 1.165 231 A CA 2.371 54.425 52.037 0.029 0.000 0.645 231 A CB -1.495 17.517 19.000 0.019 0.000 0.807 231 A HN 0.196 nan 8.150 nan 0.000 0.453 232 D N -2.271 118.163 120.400 0.056 0.000 2.327 232 D HA 0.012 4.651 4.640 -0.002 0.000 0.205 232 D C 1.467 177.776 176.300 0.016 0.000 0.989 232 D CA 0.452 54.486 54.000 0.057 0.000 0.873 232 D CB -0.188 40.689 40.800 0.128 0.000 0.955 232 D HN 0.423 nan 8.370 nan 0.000 0.515 233 F N 0.379 120.153 119.950 -0.293 0.000 2.102 233 F HA -0.168 4.357 4.527 -0.002 0.000 0.298 233 F C 1.883 177.561 175.800 -0.204 0.000 1.105 233 F CA 1.120 58.828 58.000 -0.486 0.000 1.239 233 F CB -0.227 38.250 39.000 -0.872 0.000 0.991 233 F HN -0.157 nan 8.300 nan 0.000 0.474 234 V N 1.598 121.354 119.914 -0.263 0.000 2.252 234 V HA -0.381 3.738 4.120 -0.002 0.000 0.249 234 V C 2.447 178.393 176.094 -0.246 0.000 1.056 234 V CA 2.611 64.739 62.300 -0.288 0.000 1.022 234 V CB -0.874 30.882 31.823 -0.111 0.000 0.641 234 V HN 0.350 nan 8.190 nan 0.000 0.445 235 R N -0.129 120.281 120.500 -0.150 0.000 2.096 235 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 235 R C 2.390 178.649 176.300 -0.069 0.000 1.127 235 R CA 1.357 57.398 56.100 -0.099 0.000 0.968 235 R CB -0.360 29.900 30.300 -0.067 0.000 0.861 235 R HN 0.478 nan 8.270 nan 0.000 0.440 236 K N 0.840 121.184 120.400 -0.094 0.000 2.025 236 K HA -0.072 4.247 4.320 -0.002 0.000 0.207 236 K C 2.107 178.684 176.600 -0.040 0.000 1.049 236 K CA 1.133 57.403 56.287 -0.028 0.000 0.933 236 K CB -0.152 32.344 32.500 -0.007 0.000 0.714 236 K HN 0.129 nan 8.250 nan 0.000 0.438 237 I N 1.156 121.578 120.570 -0.246 0.000 2.163 237 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 237 I C 1.920 177.955 176.117 -0.136 0.000 1.085 237 I CA 1.474 62.621 61.300 -0.254 0.000 1.347 237 I CB 0.005 37.686 38.000 -0.532 0.000 1.044 237 I HN 0.200 nan 8.210 nan 0.000 0.408 238 I N 0.214 120.701 120.570 -0.138 0.000 2.335 238 I HA -0.336 3.833 4.170 -0.002 0.000 0.251 238 I C 2.381 178.455 176.117 -0.073 0.000 1.129 238 I CA 1.498 62.733 61.300 -0.109 0.000 1.402 238 I CB -0.416 37.514 38.000 -0.115 0.000 1.069 238 I HN 0.314 nan 8.210 nan 0.000 0.424 239 F N 1.827 121.699 119.950 -0.130 0.000 2.163 239 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 239 F C 2.354 178.103 175.800 -0.085 0.000 1.094 239 F CA 1.542 59.479 58.000 -0.105 0.000 1.290 239 F CB -0.080 38.871 39.000 -0.081 0.000 1.017 239 F HN -0.251 nan 8.300 nan 0.000 0.483 240 K N 0.444 120.760 120.400 -0.140 0.000 2.155 240 K HA -0.074 4.245 4.320 -0.002 0.000 0.203 240 K C 0.178 176.665 176.600 -0.189 0.000 1.052 240 K CA 0.816 56.975 56.287 -0.212 0.000 0.948 240 K CB -0.149 32.379 32.500 0.046 0.000 0.728 240 K HN 0.186 nan 8.250 nan 0.000 0.448 241 N N -0.228 118.393 118.700 -0.132 0.000 2.844 241 N HA 0.219 4.958 4.740 -0.002 0.000 0.268 241 N C -2.529 172.905 175.510 -0.126 0.000 1.574 241 N CA -2.193 50.828 53.050 -0.048 0.000 0.838 241 N CB 1.055 39.552 38.487 0.017 0.000 1.177 241 N HN -0.157 nan 8.380 nan 0.000 0.495 242 P HA -0.069 nan 4.420 nan 0.000 0.220 242 P C 0.403 177.394 177.300 -0.515 0.000 1.144 242 P CA 1.198 63.992 63.100 -0.510 0.000 0.800 242 P CB -0.073 31.137 31.700 -0.818 0.000 0.772 243 F N -2.362 117.526 119.950 -0.104 0.000 2.797 243 F HA 0.137 4.664 4.527 0.000 0.000 0.302 243 F C 1.962 177.716 175.800 -0.076 0.000 1.130 243 F CA -0.208 57.739 58.000 -0.087 0.000 1.387 243 F CB -0.884 38.063 39.000 -0.088 0.000 1.107 243 F HN -0.161 nan 8.300 nan 0.000 0.577 244 I N 0.664 121.257 120.570 0.039 0.000 2.361 244 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 244 I C 1.778 177.894 176.117 -0.003 0.000 1.133 244 I CA 1.788 63.102 61.300 0.023 0.000 1.413 244 I CB -0.266 37.728 38.000 -0.011 0.000 1.073 244 I HN 0.125 nan 8.210 nan 0.000 0.424 245 L N 0.608 121.806 121.223 -0.043 0.000 2.552 245 L HA 0.018 4.357 4.340 -0.002 0.000 0.227 245 L C 1.783 178.623 176.870 -0.049 0.000 1.146 245 L CA 0.589 55.393 54.840 -0.060 0.000 0.858 245 L CB -0.586 41.401 42.059 -0.119 0.000 0.969 245 L HN 0.380 nan 8.230 nan 0.000 0.451 246 I N -3.850 116.711 120.570 -0.015 0.000 3.941 246 I HA 0.163 4.332 4.170 -0.002 0.000 0.335 246 I C 0.202 176.320 176.117 0.001 0.000 1.402 246 I CA -0.314 60.986 61.300 -0.000 0.000 1.112 246 I CB 0.059 38.078 38.000 0.032 0.000 1.043 246 I HN 0.023 nan 8.210 nan 0.000 0.395 247 Q N 2.244 122.040 119.800 -0.007 0.000 2.214 247 Q HA 0.404 4.743 4.340 -0.002 0.000 0.251 247 Q C 0.222 176.188 176.000 -0.057 0.000 0.936 247 Q CA -0.300 55.488 55.803 -0.025 0.000 0.894 247 Q CB 1.841 30.569 28.738 -0.016 0.000 1.252 247 Q HN 0.469 nan 8.270 nan 0.000 0.448 248 S N -0.399 115.259 115.700 -0.070 0.000 2.593 248 S HA 0.116 4.585 4.470 -0.002 0.000 0.269 248 S C 1.109 175.599 174.600 -0.184 0.000 1.334 248 S CA 0.159 58.297 58.200 -0.103 0.000 1.015 248 S CB 0.613 63.764 63.200 -0.081 0.000 0.912 248 S HN 0.688 nan 8.310 nan 0.000 0.541 249 T N -0.955 113.438 114.554 -0.268 0.000 2.985 249 T HA -0.004 4.345 4.350 -0.002 0.000 0.266 249 T C 1.583 176.010 174.700 -0.455 0.000 1.076 249 T CA 0.847 62.609 62.100 -0.565 0.000 1.135 249 T CB -0.376 68.121 68.868 -0.618 0.000 0.890 249 T HN 0.691 nan 8.240 nan 0.000 0.480 250 K N 1.446 121.708 120.400 -0.230 0.000 2.020 250 K HA -0.196 4.123 4.320 -0.002 0.000 0.212 250 K C 2.678 179.222 176.600 -0.094 0.000 1.050 250 K CA 1.456 57.668 56.287 -0.126 0.000 0.929 250 K CB -0.246 32.210 32.500 -0.074 0.000 0.714 250 K HN 0.350 nan 8.250 nan 0.000 0.443 251 R N 0.413 120.860 120.500 -0.090 0.000 2.070 251 R HA -0.126 4.213 4.340 -0.002 0.000 0.233 251 R C 2.180 178.464 176.300 -0.026 0.000 1.137 251 R CA 1.795 57.867 56.100 -0.046 0.000 0.945 251 R CB -0.359 29.916 30.300 -0.041 0.000 0.845 251 R HN 0.099 nan 8.270 nan 0.000 0.430 252 V N 1.620 121.495 119.914 -0.065 0.000 2.287 252 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 252 V C 2.487 178.643 176.094 0.102 0.000 1.053 252 V CA 2.208 64.516 62.300 0.014 0.000 1.027 252 V CB -0.595 31.220 31.823 -0.014 0.000 0.646 252 V HN 0.414 nan 8.190 nan 0.000 0.447 253 K N 0.038 120.457 120.400 0.033 0.000 2.044 253 K HA -0.224 4.095 4.320 -0.002 0.000 0.210 253 K C 2.196 178.887 176.600 0.151 0.000 1.049 253 K CA 1.732 58.136 56.287 0.195 0.000 0.927 253 K CB -0.397 32.169 32.500 0.110 0.000 0.713 253 K HN 0.465 nan 8.250 nan 0.000 0.443 254 A N 1.141 124.014 122.820 0.088 0.000 2.019 254 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 254 A C 1.679 179.348 177.584 0.142 0.000 1.164 254 A CA 1.518 53.612 52.037 0.094 0.000 0.644 254 A CB -0.386 18.644 19.000 0.050 0.000 0.805 254 A HN 0.335 nan 8.150 nan 0.000 0.449 255 N N -0.205 118.581 118.700 0.143 0.000 2.354 255 N HA 0.034 4.773 4.740 -0.002 0.000 0.179 255 N C 1.572 177.234 175.510 0.253 0.000 1.021 255 N CA 0.945 54.114 53.050 0.198 0.000 0.887 255 N CB -0.200 38.375 38.487 0.147 0.000 0.974 255 N HN 0.557 nan 8.380 nan 0.000 0.437 256 I N 1.346 122.041 120.570 0.207 0.000 2.286 256 I HA -0.170 3.999 4.170 -0.002 0.000 0.245 256 I C 1.901 178.103 176.117 0.142 0.000 1.104 256 I CA 1.003 62.410 61.300 0.179 0.000 1.397 256 I CB -0.111 38.003 38.000 0.189 0.000 1.072 256 I HN 0.058 nan 8.210 nan 0.000 0.417 257 E N 0.600 120.886 120.200 0.144 0.000 2.110 257 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 257 E C 2.015 178.671 176.600 0.094 0.000 0.988 257 E CA 1.366 57.827 56.400 0.102 0.000 0.804 257 E CB -0.222 29.539 29.700 0.101 0.000 0.745 257 E HN 0.417 nan 8.360 nan 0.000 0.458 258 F N 1.588 121.551 119.950 0.021 0.000 2.069 258 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 258 F C 1.834 177.631 175.800 -0.006 0.000 1.113 258 F CA 1.472 59.465 58.000 -0.012 0.000 1.214 258 F CB -0.299 38.698 39.000 -0.005 0.000 0.978 258 F HN -0.083 nan 8.300 nan 0.000 0.474 259 L N 0.060 121.204 121.223 -0.132 0.000 2.046 259 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 259 L C 2.810 179.638 176.870 -0.070 0.000 1.077 259 L CA 1.780 56.545 54.840 -0.124 0.000 0.747 259 L CB -0.713 41.389 42.059 0.071 0.000 0.896 259 L HN 0.178 nan 8.230 nan 0.000 0.432 260 R N -0.362 120.109 120.500 -0.049 0.000 2.066 260 R HA -0.130 4.210 4.340 -0.002 0.000 0.232 260 R C 2.424 178.676 176.300 -0.081 0.000 1.131 260 R CA 1.774 57.855 56.100 -0.031 0.000 0.955 260 R CB -0.045 30.252 30.300 -0.006 0.000 0.851 260 R HN 0.199 nan 8.270 nan 0.000 0.432 261 S N -0.351 115.268 115.700 -0.134 0.000 2.355 261 S HA -0.081 4.388 4.470 -0.002 0.000 0.222 261 S C 1.834 176.264 174.600 -0.282 0.000 1.031 261 S CA 1.688 59.794 58.200 -0.157 0.000 0.993 261 S CB -0.148 62.982 63.200 -0.118 0.000 0.859 261 S HN 0.444 nan 8.310 nan 0.000 0.453 262 T N 1.499 115.726 114.554 -0.545 0.000 2.867 262 T HA 0.048 4.397 4.350 -0.002 0.000 0.268 262 T C 0.978 175.126 174.700 -0.919 0.000 1.057 262 T CA 1.164 62.719 62.100 -0.908 0.000 1.136 262 T CB -0.197 67.647 68.868 -1.705 0.000 0.874 262 T HN 0.255 nan 8.240 nan 0.000 0.466 263 F N 0.364 120.117 119.950 -0.330 0.000 2.435 263 F HA 0.380 4.907 4.527 0.001 0.000 0.227 263 F C 2.168 177.896 175.800 -0.120 0.000 1.040 263 F CA -0.179 57.689 58.000 -0.220 0.000 1.025 263 F CB -0.285 38.576 39.000 -0.232 0.000 1.256 263 F HN -0.145 nan 8.300 nan 0.000 0.664 264 N N -0.570 118.203 118.700 0.121 0.000 2.660 264 N HA 0.255 4.995 4.740 -0.002 0.000 0.231 264 N C -1.057 174.460 175.510 0.012 0.000 1.022 264 N CA 0.576 53.655 53.050 0.048 0.000 1.178 264 N CB 0.126 38.639 38.487 0.043 0.000 1.536 264 N HN 0.029 nan 8.380 nan 0.000 0.582 265 L N 1.760 122.988 121.223 0.008 0.000 2.596 265 L HA 0.301 4.640 4.340 -0.002 0.000 0.265 265 L C -1.201 175.669 176.870 -0.001 0.000 0.962 265 L CA -0.542 54.307 54.840 0.015 0.000 0.891 265 L CB 0.811 42.889 42.059 0.030 0.000 1.248 265 L HN 0.326 nan 8.230 nan 0.000 0.410 266 N N 1.811 120.509 118.700 -0.004 0.000 2.479 266 N HA 0.116 4.855 4.740 -0.002 0.000 0.257 266 N C 0.654 176.155 175.510 -0.015 0.000 1.232 266 N CA 0.084 53.127 53.050 -0.010 0.000 0.920 266 N CB 0.760 39.241 38.487 -0.010 0.000 1.105 266 N HN 0.510 nan 8.380 nan 0.000 0.444 267 S N 0.583 116.270 115.700 -0.022 0.000 2.387 267 S HA -0.241 4.228 4.470 -0.002 0.000 0.230 267 S C 1.552 176.137 174.600 -0.025 0.000 1.035 267 S CA 1.460 59.641 58.200 -0.031 0.000 1.014 267 S CB -0.455 62.718 63.200 -0.046 0.000 0.836 267 S HN 0.745 nan 8.310 nan 0.000 0.466 268 E N 1.333 121.519 120.200 -0.022 0.000 2.110 268 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 268 E C 1.880 178.478 176.600 -0.002 0.000 0.988 268 E CA 1.275 57.666 56.400 -0.016 0.000 0.804 268 E CB -0.164 29.523 29.700 -0.021 0.000 0.745 268 E HN 0.622 nan 8.360 nan 0.000 0.458 269 E N -0.601 119.595 120.200 -0.008 0.000 2.216 269 E HA -0.107 4.242 4.350 -0.002 0.000 0.192 269 E C 1.840 178.434 176.600 -0.011 0.000 0.988 269 E CA 0.323 56.717 56.400 -0.011 0.000 0.834 269 E CB -0.008 29.681 29.700 -0.019 0.000 0.772 269 E HN 0.156 nan 8.360 nan 0.000 0.479 270 L N 0.801 122.021 121.223 -0.005 0.000 2.027 270 L HA -0.140 4.199 4.340 -0.002 0.000 0.206 270 L C 1.958 178.854 176.870 0.044 0.000 1.074 270 L CA 1.336 56.180 54.840 0.006 0.000 0.745 270 L CB -0.425 41.635 42.059 0.003 0.000 0.898 270 L HN 0.076 nan 8.230 nan 0.000 0.433 271 L N -1.209 120.044 121.223 0.050 0.000 1.971 271 L HA -0.234 4.105 4.340 -0.002 0.000 0.215 271 L C 2.569 179.526 176.870 0.145 0.000 1.072 271 L CA 1.699 56.611 54.840 0.121 0.000 0.758 271 L CB -1.346 40.782 42.059 0.115 0.000 0.889 271 L HN 0.072 nan 8.230 nan 0.000 0.433 272 V N -0.691 119.277 119.914 0.089 0.000 2.255 272 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 272 V C 2.450 178.581 176.094 0.062 0.000 1.051 272 V CA 1.779 64.123 62.300 0.075 0.000 1.018 272 V CB -0.676 31.170 31.823 0.039 0.000 0.641 272 V HN 0.401 nan 8.190 nan 0.000 0.445 273 L N -0.266 120.974 121.223 0.028 0.000 2.013 273 L HA -0.206 4.134 4.340 -0.002 0.000 0.212 273 L C 2.186 179.080 176.870 0.040 0.000 1.073 273 L CA 1.982 56.823 54.840 0.001 0.000 0.753 273 L CB -0.554 41.472 42.059 -0.055 0.000 0.890 273 L HN 0.224 nan 8.230 nan 0.000 0.432 274 I N -1.493 119.127 120.570 0.082 0.000 2.286 274 I HA -0.337 3.832 4.170 -0.002 0.000 0.248 274 I C 1.688 177.870 176.117 0.109 0.000 1.115 274 I CA 1.291 62.663 61.300 0.120 0.000 1.392 274 I CB -0.117 38.005 38.000 0.203 0.000 1.065 274 I HN 0.379 nan 8.210 nan 0.000 0.418 275 C N 0.418 119.792 119.300 0.123 0.000 2.754 275 C HA 0.350 4.809 4.460 -0.002 0.000 0.276 275 C C 1.413 176.462 174.990 0.098 0.000 1.264 275 C CA -0.051 59.027 59.018 0.100 0.000 1.700 275 C CB -1.184 26.639 27.740 0.137 0.000 1.885 275 C HN 0.607 nan 8.230 nan 0.000 0.607 276 G N 1.153 110.004 108.800 0.084 0.000 3.377 276 G HA2 0.325 4.284 3.960 -0.002 0.000 0.182 276 G HA3 0.325 4.284 3.960 -0.002 0.000 0.182 276 G C -1.836 173.103 174.900 0.064 0.000 1.166 276 G CA -0.017 45.129 45.100 0.077 0.000 0.771 276 G HN -0.021 nan 8.290 nan 0.000 0.701 277 P HA 0.051 nan 4.420 nan 0.000 0.218 277 P C 1.445 178.761 177.300 0.027 0.000 1.148 277 P CA 1.738 64.860 63.100 0.036 0.000 0.822 277 P CB -0.030 31.678 31.700 0.013 0.000 0.784 278 G N -1.125 107.683 108.800 0.012 0.000 3.284 278 G HA2 0.234 4.194 3.960 -0.002 0.000 0.236 278 G HA3 0.234 4.194 3.960 -0.002 0.000 0.236 278 G C 1.403 176.348 174.900 0.075 0.000 1.158 278 G CA 0.479 45.583 45.100 0.007 0.000 0.774 278 G HN 0.244 nan 8.290 nan 0.000 0.545 279 A N 1.484 124.359 122.820 0.091 0.000 1.903 279 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 279 A C 1.988 179.652 177.584 0.132 0.000 1.191 279 A CA 1.757 53.852 52.037 0.096 0.000 0.638 279 A CB -0.301 18.740 19.000 0.068 0.000 0.823 279 A HN 0.427 nan 8.150 nan 0.000 0.451 280 E N -0.438 119.878 120.200 0.193 0.000 2.482 280 E HA -0.026 4.323 4.350 -0.002 0.000 0.196 280 E C 1.555 178.349 176.600 0.324 0.000 1.047 280 E CA 0.040 56.570 56.400 0.216 0.000 0.869 280 E CB -0.112 29.638 29.700 0.083 0.000 0.836 280 E HN 0.550 nan 8.360 nan 0.000 0.520 281 I N 1.144 121.889 120.570 0.292 0.000 2.248 281 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 281 I C 2.146 178.361 176.117 0.163 0.000 1.107 281 I CA 1.415 62.825 61.300 0.183 0.000 1.373 281 I CB -0.932 37.125 38.000 0.095 0.000 1.055 281 I HN 0.251 nan 8.210 nan 0.000 0.418 282 L N 0.278 121.590 121.223 0.149 0.000 2.353 282 L HA -0.172 4.167 4.340 -0.002 0.000 0.220 282 L C 1.346 178.271 176.870 0.093 0.000 1.133 282 L CA 0.922 55.839 54.840 0.128 0.000 0.798 282 L CB -0.649 41.490 42.059 0.133 0.000 0.922 282 L HN 0.234 nan 8.230 nan 0.000 0.445 283 D N -0.399 120.054 120.400 0.088 0.000 2.339 283 D HA 0.096 4.735 4.640 -0.002 0.000 0.217 283 D C 0.590 176.897 176.300 0.011 0.000 1.050 283 D CA 0.048 54.069 54.000 0.035 0.000 0.856 283 D CB 0.312 41.111 40.800 -0.001 0.000 0.922 283 D HN 0.057 nan 8.370 nan 0.000 0.518 284 L N 2.079 123.336 121.223 0.057 0.000 2.455 284 L HA 0.041 4.380 4.340 -0.002 0.000 0.272 284 L C 1.190 178.065 176.870 0.008 0.000 1.174 284 L CA -0.291 54.575 54.840 0.042 0.000 0.869 284 L CB 0.401 42.533 42.059 0.123 0.000 1.130 284 L HN -0.068 nan 8.230 nan 0.000 0.474 285 S N 2.806 118.487 115.700 -0.032 0.000 2.596 285 S HA 0.076 4.545 4.470 -0.002 0.000 0.260 285 S C 0.355 174.968 174.600 0.020 0.000 1.336 285 S CA -0.722 57.466 58.200 -0.020 0.000 0.993 285 S CB 0.041 63.213 63.200 -0.048 0.000 0.923 285 S HN 0.634 nan 8.310 nan 0.000 0.567 286 N N 0.788 119.492 118.700 0.007 0.000 2.301 286 N HA -0.042 4.697 4.740 -0.002 0.000 0.267 286 N C 0.325 175.841 175.510 0.010 0.000 1.304 286 N CA 1.386 54.438 53.050 0.004 0.000 0.851 286 N CB -0.407 38.081 38.487 0.001 0.000 1.070 286 N HN 0.840 nan 8.380 nan 0.000 0.483 287 D N 1.683 122.065 120.400 -0.030 0.000 2.946 287 D HA -0.309 4.330 4.640 -0.002 0.000 0.202 287 D C 0.314 176.562 176.300 -0.086 0.000 1.068 287 D CA 1.450 55.410 54.000 -0.066 0.000 1.011 287 D CB -1.681 39.101 40.800 -0.031 0.000 1.105 287 D HN 0.704 nan 8.370 nan 0.000 0.425 288 Y N 0.093 120.307 120.300 -0.143 0.000 2.242 288 Y HA 0.090 4.640 4.550 0.001 0.000 0.291 288 Y C 2.224 178.000 175.900 -0.208 0.000 1.137 288 Y CA 2.574 60.595 58.100 -0.132 0.000 1.181 288 Y CB -0.470 37.942 38.460 -0.081 0.000 0.989 288 Y HN 0.147 nan 8.280 nan 0.000 0.527 289 A N 0.446 123.094 122.820 -0.288 0.000 1.897 289 A HA -0.112 4.207 4.320 -0.002 0.000 0.215 289 A C 2.370 179.484 177.584 -0.784 0.000 1.181 289 A CA 1.359 53.062 52.037 -0.556 0.000 0.620 289 A CB -0.704 17.863 19.000 -0.721 0.000 0.821 289 A HN 0.475 nan 8.150 nan 0.000 0.443 290 R N -0.273 119.714 120.500 -0.855 0.000 2.073 290 R HA -0.170 4.169 4.340 -0.002 0.000 0.234 290 R C 2.444 178.646 176.300 -0.163 0.000 1.134 290 R CA 1.851 57.705 56.100 -0.410 0.000 0.952 290 R CB -0.291 29.894 30.300 -0.192 0.000 0.850 290 R HN 0.548 nan 8.270 nan 0.000 0.433 291 R N -0.036 120.318 120.500 -0.243 0.000 2.081 291 R HA -0.056 4.283 4.340 -0.002 0.000 0.235 291 R C 2.145 178.284 176.300 -0.268 0.000 1.131 291 R CA 2.025 57.995 56.100 -0.216 0.000 0.960 291 R CB -0.144 30.024 30.300 -0.221 0.000 0.856 291 R HN 0.134 nan 8.270 nan 0.000 0.436 292 S N -0.190 115.264 115.700 -0.410 0.000 2.368 292 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 292 S C 1.492 175.958 174.600 -0.223 0.000 1.030 292 S CA 1.246 59.215 58.200 -0.385 0.000 0.999 292 S CB -0.514 62.380 63.200 -0.510 0.000 0.844 292 S HN 0.464 nan 8.310 nan 0.000 0.459 293 Y N 2.512 122.688 120.300 -0.207 0.000 2.181 293 Y HA -0.109 4.439 4.550 -0.004 0.000 0.288 293 Y C 2.427 178.242 175.900 -0.142 0.000 1.146 293 Y CA 0.918 58.962 58.100 -0.094 0.000 1.164 293 Y CB -0.844 37.694 38.460 0.130 0.000 0.982 293 Y HN 0.204 nan 8.280 nan 0.000 0.515 294 A N 0.193 122.919 122.820 -0.157 0.000 1.940 294 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 294 A C 2.090 179.500 177.584 -0.290 0.000 1.176 294 A CA 2.053 53.949 52.037 -0.235 0.000 0.631 294 A CB -1.127 17.813 19.000 -0.100 0.000 0.814 294 A HN 0.672 nan 8.150 nan 0.000 0.446 295 N N -0.064 118.489 118.700 -0.246 0.000 2.142 295 N HA -0.067 4.673 4.740 -0.002 0.000 0.186 295 N C 1.500 176.863 175.510 -0.245 0.000 1.023 295 N CA 1.583 54.515 53.050 -0.196 0.000 0.852 295 N CB -0.346 38.059 38.487 -0.137 0.000 0.998 295 N HN 0.505 nan 8.380 nan 0.000 0.424 296 I N 0.292 120.613 120.570 -0.415 0.000 2.226 296 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 296 I C 2.446 178.343 176.117 -0.368 0.000 1.100 296 I CA 1.026 62.032 61.300 -0.490 0.000 1.374 296 I CB -0.317 37.347 38.000 -0.561 0.000 1.057 296 I HN 0.289 nan 8.210 nan 0.000 0.413 297 K N 1.255 121.288 120.400 -0.613 0.000 2.001 297 K HA -0.263 4.056 4.320 -0.002 0.000 0.208 297 K C 2.132 178.287 176.600 -0.741 0.000 1.048 297 K CA 1.919 57.709 56.287 -0.828 0.000 0.932 297 K CB -0.121 31.765 32.500 -1.024 0.000 0.715 297 K HN 0.283 nan 8.250 nan 0.000 0.437 298 E N 0.824 120.749 120.200 -0.458 0.000 2.033 298 E HA -0.311 4.038 4.350 -0.002 0.000 0.199 298 E C 1.993 178.566 176.600 -0.044 0.000 1.011 298 E CA 1.870 58.153 56.400 -0.195 0.000 0.815 298 E CB -0.113 29.520 29.700 -0.111 0.000 0.755 298 E HN 0.093 nan 8.360 nan 0.000 0.451 299 K N 0.552 120.945 120.400 -0.012 0.000 2.074 299 K HA -0.140 4.179 4.320 -0.002 0.000 0.209 299 K C 2.113 178.763 176.600 0.084 0.000 1.048 299 K CA 1.719 58.057 56.287 0.084 0.000 0.926 299 K CB -0.357 32.292 32.500 0.247 0.000 0.713 299 K HN 0.293 nan 8.250 nan 0.000 0.444 300 L N -0.671 120.591 121.223 0.065 0.000 2.179 300 L HA -0.053 4.286 4.340 -0.002 0.000 0.208 300 L C 2.098 179.092 176.870 0.207 0.000 1.096 300 L CA 0.408 55.298 54.840 0.084 0.000 0.779 300 L CB -0.427 41.655 42.059 0.038 0.000 0.922 300 L HN 0.101 nan 8.230 nan 0.000 0.443 301 F N 1.229 121.167 119.950 -0.020 0.000 2.095 301 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 301 F C 3.036 178.826 175.800 -0.017 0.000 1.104 301 F CA 1.405 59.393 58.000 -0.020 0.000 1.232 301 F CB -1.239 37.746 39.000 -0.024 0.000 0.987 301 F HN 0.172 nan 8.300 nan 0.000 0.475 302 S N -0.407 115.409 115.700 0.193 0.000 2.537 302 S HA -0.123 4.346 4.470 -0.002 0.000 0.240 302 S C 1.544 176.175 174.600 0.053 0.000 0.981 302 S CA 0.884 59.140 58.200 0.092 0.000 0.948 302 S CB -0.745 62.495 63.200 0.065 0.000 0.759 302 S HN 0.438 nan 8.310 nan 0.000 0.531 303 L N 0.262 121.521 121.223 0.060 0.000 2.808 303 L HA 0.429 4.768 4.340 -0.002 0.000 0.246 303 L C 1.538 178.417 176.870 0.015 0.000 1.153 303 L CA 0.234 55.087 54.840 0.022 0.000 0.956 303 L CB 0.199 42.260 42.059 0.004 0.000 1.270 303 L HN 0.518 nan 8.230 nan 0.000 0.528 304 G N -0.413 108.400 108.800 0.022 0.000 2.131 304 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.223 304 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.223 304 G C 0.093 174.994 174.900 0.001 0.000 0.990 304 G CA -0.217 44.880 45.100 -0.007 0.000 0.671 304 G HN 0.285 nan 8.290 nan 0.000 0.521 305 C N 2.203 121.534 119.300 0.052 0.000 2.369 305 C HA 0.725 5.184 4.460 -0.002 0.000 0.358 305 C C 1.457 176.503 174.990 0.092 0.000 1.274 305 C CA 0.151 59.220 59.018 0.084 0.000 1.935 305 C CB 0.134 27.945 27.740 0.118 0.000 2.431 305 C HN 0.802 nan 8.230 nan 0.000 0.545 306 T N -0.203 114.380 114.554 0.050 0.000 2.726 306 T HA 0.118 4.467 4.350 -0.002 0.000 0.294 306 T C 1.048 175.884 174.700 0.227 0.000 1.013 306 T CA -0.115 61.990 62.100 0.008 0.000 0.996 306 T CB 0.710 69.582 68.868 0.005 0.000 1.016 306 T HN 0.807 nan 8.240 nan 0.000 0.529 307 E N 0.244 120.589 120.200 0.242 0.000 2.077 307 E HA -0.185 4.164 4.350 -0.002 0.000 0.193 307 E C 1.988 178.748 176.600 0.267 0.000 0.989 307 E CA 1.372 58.017 56.400 0.409 0.000 0.800 307 E CB -0.102 29.806 29.700 0.348 0.000 0.746 307 E HN 0.828 nan 8.360 nan 0.000 0.452 308 E N 0.331 120.639 120.200 0.180 0.000 2.110 308 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 308 E C 2.050 178.757 176.600 0.178 0.000 0.988 308 E CA 1.176 57.670 56.400 0.157 0.000 0.804 308 E CB -0.044 29.720 29.700 0.106 0.000 0.745 308 E HN 0.371 nan 8.360 nan 0.000 0.458 309 E N 0.386 120.690 120.200 0.173 0.000 2.072 309 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 309 E C 2.223 178.972 176.600 0.249 0.000 0.985 309 E CA 1.016 57.522 56.400 0.178 0.000 0.801 309 E CB 0.095 29.874 29.700 0.132 0.000 0.750 309 E HN 0.054 nan 8.360 nan 0.000 0.452 310 V N 1.507 121.584 119.914 0.271 0.000 2.295 310 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 310 V C 2.319 178.667 176.094 0.423 0.000 1.049 310 V CA 1.791 64.279 62.300 0.313 0.000 1.024 310 V CB -0.552 31.385 31.823 0.190 0.000 0.648 310 V HN 0.279 nan 8.190 nan 0.000 0.447 311 Q N -0.013 120.020 119.800 0.388 0.000 2.020 311 Q HA -0.283 4.056 4.340 -0.002 0.000 0.202 311 Q C 2.422 178.609 176.000 0.312 0.000 0.982 311 Q CA 1.972 58.041 55.803 0.444 0.000 0.838 311 Q CB -0.326 28.634 28.738 0.369 0.000 0.899 311 Q HN 0.601 nan 8.270 nan 0.000 0.423 312 K N 0.359 120.905 120.400 0.244 0.000 2.074 312 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 312 K C 1.974 178.697 176.600 0.205 0.000 1.048 312 K CA 1.564 57.959 56.287 0.179 0.000 0.926 312 K CB -0.295 32.304 32.500 0.165 0.000 0.713 312 K HN 0.114 nan 8.250 nan 0.000 0.444 313 F N 1.094 121.129 119.950 0.142 0.000 2.075 313 F HA -0.194 4.331 4.527 -0.004 0.000 0.297 313 F C 1.802 177.705 175.800 0.173 0.000 1.113 313 F CA 1.525 59.616 58.000 0.152 0.000 1.218 313 F CB -0.618 38.480 39.000 0.164 0.000 0.984 313 F HN -0.179 nan 8.300 nan 0.000 0.472 314 V N 1.168 121.067 119.914 -0.024 0.000 2.343 314 V HA -0.302 3.817 4.120 -0.002 0.000 0.247 314 V C 2.518 178.478 176.094 -0.222 0.000 1.051 314 V CA 2.072 64.268 62.300 -0.173 0.000 1.036 314 V CB -0.819 31.143 31.823 0.232 0.000 0.654 314 V HN 0.426 nan 8.190 nan 0.000 0.451 315 L N 0.797 121.905 121.223 -0.190 0.000 2.201 315 L HA -0.102 4.237 4.340 -0.002 0.000 0.212 315 L C 2.527 179.312 176.870 -0.142 0.000 1.105 315 L CA 1.597 56.275 54.840 -0.271 0.000 0.775 315 L CB -0.620 41.271 42.059 -0.281 0.000 0.913 315 L HN 0.528 nan 8.230 nan 0.000 0.440 316 S N -1.444 114.213 115.700 -0.072 0.000 2.561 316 S HA -0.163 4.306 4.470 -0.002 0.000 0.225 316 S C 0.542 175.173 174.600 0.051 0.000 0.977 316 S CA 0.285 58.482 58.200 -0.005 0.000 0.926 316 S CB -0.080 63.144 63.200 0.040 0.000 0.769 316 S HN 0.482 nan 8.310 nan 0.000 0.533 317 Y N 0.464 120.626 120.300 -0.230 0.000 2.803 317 Y HA 0.384 4.933 4.550 -0.001 0.000 0.265 317 Y C -2.985 172.763 175.900 -0.252 0.000 0.992 317 Y CA -2.125 55.841 58.100 -0.223 0.000 1.174 317 Y CB 0.556 38.848 38.460 -0.279 0.000 1.154 317 Y HN -0.005 nan 8.280 nan 0.000 0.582 318 P HA -0.081 nan 4.420 nan 0.000 0.222 318 P C 1.109 178.065 177.300 -0.572 0.000 1.147 318 P CA 1.594 64.456 63.100 -0.396 0.000 0.790 318 P CB 0.509 32.043 31.700 -0.276 0.000 0.780 319 D N -0.788 119.249 120.400 -0.605 0.000 2.239 319 D HA -0.146 4.494 4.640 -0.002 0.000 0.202 319 D C 1.911 177.927 176.300 -0.473 0.000 0.993 319 D CA 0.759 54.498 54.000 -0.436 0.000 0.874 319 D CB -0.949 39.627 40.800 -0.373 0.000 0.922 319 D HN -0.023 nan 8.370 nan 0.000 0.464 320 V N 0.687 120.200 119.914 -0.669 0.000 2.469 320 V HA -0.219 3.900 4.120 -0.002 0.000 0.251 320 V C 1.975 177.958 176.094 -0.185 0.000 1.064 320 V CA 1.058 63.229 62.300 -0.215 0.000 1.066 320 V CB -0.290 31.517 31.823 -0.027 0.000 0.667 320 V HN 0.182 nan 8.190 nan 0.000 0.461 321 I N -0.338 120.023 120.570 -0.349 0.000 2.567 321 I HA -0.170 3.999 4.170 -0.002 0.000 0.257 321 I C 2.168 178.188 176.117 -0.163 0.000 1.184 321 I CA 1.725 62.840 61.300 -0.308 0.000 1.451 321 I CB -1.139 36.622 38.000 -0.398 0.000 1.089 321 I HN 0.341 nan 8.210 nan 0.000 0.441 322 F N 0.255 120.233 119.950 0.047 0.000 2.456 322 F HA -0.004 4.522 4.527 -0.002 0.000 0.298 322 F C 1.182 177.064 175.800 0.136 0.000 1.104 322 F CA -0.317 57.744 58.000 0.101 0.000 1.435 322 F CB -0.838 38.164 39.000 0.002 0.000 1.078 322 F HN -0.108 nan 8.300 nan 0.000 0.546 323 L N 0.531 121.913 121.223 0.265 0.000 2.485 323 L HA 0.197 4.536 4.340 -0.002 0.000 0.275 323 L C 0.806 177.812 176.870 0.227 0.000 1.207 323 L CA -0.657 54.324 54.840 0.235 0.000 0.855 323 L CB -0.380 41.836 42.059 0.261 0.000 1.114 323 L HN 0.086 nan 8.230 nan 0.000 0.485 324 A N 3.271 126.217 122.820 0.210 0.000 2.425 324 A HA 0.140 4.459 4.320 -0.002 0.000 0.242 324 A C 1.270 178.944 177.584 0.150 0.000 1.077 324 A CA -0.156 51.990 52.037 0.181 0.000 0.781 324 A CB -0.025 19.064 19.000 0.147 0.000 1.020 324 A HN 0.904 nan 8.150 nan 0.000 0.494 325 E N 0.684 120.941 120.200 0.094 0.000 2.049 325 E HA -0.253 4.096 4.350 -0.002 0.000 0.198 325 E C 1.825 178.516 176.600 0.153 0.000 1.007 325 E CA 1.865 58.324 56.400 0.099 0.000 0.809 325 E CB -0.108 29.613 29.700 0.034 0.000 0.749 325 E HN 0.742 nan 8.360 nan 0.000 0.450 326 K N 1.340 121.803 120.400 0.105 0.000 2.097 326 K HA -0.226 4.093 4.320 -0.002 0.000 0.206 326 K C 2.141 178.795 176.600 0.090 0.000 1.049 326 K CA 1.447 57.784 56.287 0.083 0.000 0.933 326 K CB -0.002 32.533 32.500 0.058 0.000 0.717 326 K HN -0.083 nan 8.250 nan 0.000 0.442 327 K N -0.191 120.281 120.400 0.119 0.000 2.062 327 K HA -0.150 4.169 4.320 -0.002 0.000 0.205 327 K C 2.015 178.697 176.600 0.137 0.000 1.051 327 K CA 1.130 57.485 56.287 0.113 0.000 0.941 327 K CB -0.266 32.310 32.500 0.127 0.000 0.719 327 K HN 0.120 nan 8.250 nan 0.000 0.440 328 F N 2.411 122.398 119.950 0.061 0.000 2.069 328 F HA -0.241 4.285 4.527 -0.003 0.000 0.298 328 F C 1.713 177.540 175.800 0.046 0.000 1.113 328 F CA 1.807 59.850 58.000 0.072 0.000 1.214 328 F CB -0.504 38.539 39.000 0.072 0.000 0.978 328 F HN 0.118 nan 8.300 nan 0.000 0.474 329 N N 0.917 119.614 118.700 -0.004 0.000 2.043 329 N HA -0.199 4.540 4.740 -0.002 0.000 0.193 329 N C 1.509 176.929 175.510 -0.151 0.000 1.037 329 N CA 1.778 54.756 53.050 -0.121 0.000 0.851 329 N CB -0.946 37.562 38.487 0.035 0.000 1.027 329 N HN 0.345 nan 8.380 nan 0.000 0.422 330 D N 0.590 120.950 120.400 -0.065 0.000 2.149 330 D HA -0.134 4.505 4.640 -0.002 0.000 0.198 330 D C 1.817 178.065 176.300 -0.087 0.000 0.990 330 D CA 0.949 54.916 54.000 -0.055 0.000 0.839 330 D CB -0.062 40.729 40.800 -0.014 0.000 0.948 330 D HN 0.346 nan 8.370 nan 0.000 0.460 331 K N 0.048 120.378 120.400 -0.115 0.000 2.103 331 K HA -0.047 4.272 4.320 -0.002 0.000 0.204 331 K C 2.031 178.527 176.600 -0.174 0.000 1.052 331 K CA 0.348 56.568 56.287 -0.112 0.000 0.945 331 K CB 0.174 32.633 32.500 -0.069 0.000 0.722 331 K HN -0.016 nan 8.250 nan 0.000 0.443 332 I N 2.181 122.566 120.570 -0.308 0.000 2.179 332 I HA -0.271 3.898 4.170 -0.002 0.000 0.242 332 I C 1.609 177.619 176.117 -0.179 0.000 1.088 332 I CA 1.556 62.675 61.300 -0.301 0.000 1.357 332 I CB -1.060 36.667 38.000 -0.455 0.000 1.051 332 I HN 0.218 nan 8.210 nan 0.000 0.409 333 D N 0.645 120.953 120.400 -0.153 0.000 2.144 333 D HA -0.165 4.474 4.640 -0.002 0.000 0.199 333 D C 2.323 178.577 176.300 -0.076 0.000 0.984 333 D CA 1.585 55.527 54.000 -0.097 0.000 0.834 333 D CB -0.438 40.317 40.800 -0.074 0.000 0.955 333 D HN 0.522 nan 8.370 nan 0.000 0.465 334 C N 0.090 119.345 119.300 -0.075 0.000 2.432 334 C HA 0.078 4.537 4.460 -0.002 0.000 0.280 334 C C 2.652 177.606 174.990 -0.060 0.000 1.353 334 C CA -0.095 58.889 59.018 -0.057 0.000 1.766 334 C CB -1.353 26.357 27.740 -0.050 0.000 1.924 334 C HN 0.211 nan 8.230 nan 0.000 0.509 335 L N 0.043 121.222 121.223 -0.074 0.000 2.095 335 L HA 0.037 4.376 4.340 -0.002 0.000 0.204 335 L C 3.011 179.843 176.870 -0.063 0.000 1.080 335 L CA 1.546 56.343 54.840 -0.070 0.000 0.759 335 L CB -0.442 41.568 42.059 -0.082 0.000 0.914 335 L HN 0.289 nan 8.230 nan 0.000 0.439 336 M N -0.900 118.659 119.600 -0.069 0.000 2.419 336 M HA -0.117 4.362 4.480 -0.002 0.000 0.264 336 M C 1.789 178.061 176.300 -0.046 0.000 1.082 336 M CA 1.175 56.440 55.300 -0.059 0.000 1.119 336 M CB -0.195 32.366 32.600 -0.065 0.000 1.398 336 M HN 0.184 nan 8.290 nan 0.000 0.453 337 E N 0.452 120.626 120.200 -0.044 0.000 2.268 337 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 337 E C 1.128 177.710 176.600 -0.030 0.000 0.995 337 E CA 0.631 57.011 56.400 -0.034 0.000 0.836 337 E CB 0.141 29.821 29.700 -0.033 0.000 0.763 337 E HN 0.363 nan 8.360 nan 0.000 0.491 338 E N 0.458 120.638 120.200 -0.034 0.000 2.437 338 E HA 0.044 4.393 4.350 -0.002 0.000 0.189 338 E C -0.155 176.427 176.600 -0.030 0.000 1.054 338 E CA -0.121 56.261 56.400 -0.030 0.000 0.874 338 E CB 0.189 29.870 29.700 -0.032 0.000 1.011 338 E HN 0.186 nan 8.360 nan 0.000 0.474 339 N N 0.354 119.035 118.700 -0.032 0.000 2.829 339 N HA -0.197 4.542 4.740 -0.002 0.000 0.250 339 N C -0.237 175.253 175.510 -0.032 0.000 1.090 339 N CA 0.478 53.510 53.050 -0.029 0.000 0.781 339 N CB -1.587 36.886 38.487 -0.023 0.000 1.124 339 N HN 0.284 nan 8.380 nan 0.000 0.559 340 I N 1.598 122.144 120.570 -0.040 0.000 2.529 340 I HA 0.021 4.190 4.170 -0.002 0.000 0.284 340 I C 1.253 177.343 176.117 -0.045 0.000 1.082 340 I CA -0.082 61.192 61.300 -0.043 0.000 1.406 340 I CB 0.864 38.833 38.000 -0.052 0.000 1.405 340 I HN 0.137 nan 8.210 nan 0.000 0.548 341 S N 5.524 121.200 115.700 -0.040 0.000 2.592 341 S HA 0.152 4.621 4.470 -0.002 0.000 0.271 341 S C 0.976 175.545 174.600 -0.051 0.000 1.326 341 S CA -0.701 57.475 58.200 -0.040 0.000 1.024 341 S CB 1.355 64.537 63.200 -0.029 0.000 0.921 341 S HN 0.599 nan 8.310 nan 0.000 0.527 342 I N 2.317 122.854 120.570 -0.056 0.000 2.335 342 I HA -0.132 4.037 4.170 -0.002 0.000 0.251 342 I C 2.493 178.569 176.117 -0.068 0.000 1.129 342 I CA 1.775 63.030 61.300 -0.076 0.000 1.402 342 I CB -0.772 37.186 38.000 -0.070 0.000 1.069 342 I HN 0.913 nan 8.210 nan 0.000 0.424 343 S N -0.412 115.263 115.700 -0.041 0.000 2.368 343 S HA -0.245 4.225 4.470 -0.002 0.000 0.225 343 S C 2.031 176.620 174.600 -0.018 0.000 1.030 343 S CA 1.573 59.758 58.200 -0.024 0.000 0.999 343 S CB -0.284 62.909 63.200 -0.011 0.000 0.844 343 S HN 0.642 nan 8.310 nan 0.000 0.459 344 Q N 0.132 119.917 119.800 -0.025 0.000 2.124 344 Q HA -0.034 4.305 4.340 -0.002 0.000 0.202 344 Q C 2.185 178.171 176.000 -0.024 0.000 0.977 344 Q CA 1.712 57.502 55.803 -0.022 0.000 0.850 344 Q CB -0.242 28.478 28.738 -0.031 0.000 0.901 344 Q HN 0.610 nan 8.270 nan 0.000 0.429 345 I N 0.808 121.352 120.570 -0.043 0.000 2.113 345 I HA -0.262 3.907 4.170 -0.002 0.000 0.238 345 I C 2.334 178.448 176.117 -0.005 0.000 1.070 345 I CA 1.237 62.510 61.300 -0.045 0.000 1.332 345 I CB -0.445 37.501 38.000 -0.090 0.000 1.044 345 I HN 0.287 nan 8.210 nan 0.000 0.402 346 I N -1.613 118.927 120.570 -0.050 0.000 3.111 346 I HA -0.074 4.095 4.170 -0.002 0.000 0.272 346 I C 1.749 177.976 176.117 0.185 0.000 1.268 346 I CA 1.211 62.526 61.300 0.025 0.000 1.467 346 I CB -0.421 37.450 38.000 -0.215 0.000 1.087 346 I HN 0.175 nan 8.210 nan 0.000 0.467 347 E N 1.284 121.537 120.200 0.090 0.000 2.447 347 E HA 0.122 4.471 4.350 -0.002 0.000 0.195 347 E C 0.030 176.670 176.600 0.066 0.000 1.028 347 E CA 0.108 56.559 56.400 0.085 0.000 0.876 347 E CB 0.222 29.953 29.700 0.051 0.000 0.885 347 E HN 0.562 nan 8.360 nan 0.000 0.500 348 N N 1.023 119.752 118.700 0.049 0.000 2.757 348 N HA 0.109 4.849 4.740 -0.002 0.000 0.296 348 N C -2.355 173.137 175.510 -0.030 0.000 1.874 348 N CA -0.894 52.163 53.050 0.010 0.000 0.885 348 N CB 1.321 39.804 38.487 -0.007 0.000 1.242 348 N HN 0.013 nan 8.380 nan 0.000 0.488 349 P HA -0.090 nan 4.420 nan 0.000 0.219 349 P C 1.428 178.362 177.300 -0.610 0.000 1.146 349 P CA 0.879 63.851 63.100 -0.213 0.000 0.808 349 P CB 0.378 31.871 31.700 -0.344 0.000 0.779 350 R N 0.039 120.275 120.500 -0.440 0.000 2.193 350 R HA -0.066 4.273 4.340 -0.002 0.000 0.229 350 R C 2.098 178.316 176.300 -0.136 0.000 1.110 350 R CA 1.156 57.069 56.100 -0.311 0.000 0.988 350 R CB -1.849 28.406 30.300 -0.076 0.000 0.871 350 R HN 0.283 nan 8.270 nan 0.000 0.458 351 V N -1.164 118.685 119.914 -0.108 0.000 2.568 351 V HA -0.169 3.950 4.120 -0.002 0.000 0.253 351 V C 1.957 178.041 176.094 -0.016 0.000 1.072 351 V CA 1.531 63.794 62.300 -0.062 0.000 1.084 351 V CB -0.785 30.997 31.823 -0.068 0.000 0.676 351 V HN 0.160 nan 8.190 nan 0.000 0.469 352 L N 0.069 121.294 121.223 0.004 0.000 2.622 352 L HA 0.007 4.346 4.340 -0.002 0.000 0.233 352 L C 2.119 179.129 176.870 0.233 0.000 1.156 352 L CA 0.819 55.752 54.840 0.155 0.000 0.866 352 L CB -0.760 41.506 42.059 0.345 0.000 0.980 352 L HN 0.302 nan 8.230 nan 0.000 0.448 353 D N -0.103 120.404 120.400 0.178 0.000 2.123 353 D HA -0.040 4.599 4.640 -0.002 0.000 0.200 353 D C 1.049 177.420 176.300 0.118 0.000 0.976 353 D CA 0.578 54.697 54.000 0.198 0.000 0.831 353 D CB 0.096 41.001 40.800 0.176 0.000 0.974 353 D HN 0.129 nan 8.370 nan 0.000 0.469 354 S N 0.668 116.407 115.700 0.065 0.000 2.568 354 S HA 0.168 4.637 4.470 -0.002 0.000 0.282 354 S C 0.627 175.245 174.600 0.031 0.000 1.338 354 S CA -0.526 57.690 58.200 0.026 0.000 1.045 354 S CB 0.972 64.155 63.200 -0.028 0.000 0.873 354 S HN 0.266 nan 8.310 nan 0.000 0.516 355 S N 2.079 117.792 115.700 0.021 0.000 2.600 355 S HA 0.261 4.730 4.470 -0.002 0.000 0.265 355 S C 1.256 175.859 174.600 0.005 0.000 1.325 355 S CA -0.696 57.518 58.200 0.023 0.000 1.002 355 S CB -0.024 63.188 63.200 0.019 0.000 0.921 355 S HN 0.567 nan 8.310 nan 0.000 0.554 356 I N 1.140 121.715 120.570 0.008 0.000 2.286 356 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 356 I C 2.600 178.708 176.117 -0.015 0.000 1.115 356 I CA 1.329 62.626 61.300 -0.007 0.000 1.392 356 I CB -0.732 37.267 38.000 -0.002 0.000 1.065 356 I HN 0.691 nan 8.210 nan 0.000 0.418 357 S N 0.211 115.906 115.700 -0.008 0.000 2.356 357 S HA -0.183 4.286 4.470 -0.002 0.000 0.223 357 S C 2.079 176.665 174.600 -0.024 0.000 1.032 357 S CA 2.037 60.230 58.200 -0.011 0.000 1.005 357 S CB -0.647 62.551 63.200 -0.002 0.000 0.867 357 S HN 0.437 nan 8.310 nan 0.000 0.449 358 T N 2.975 117.510 114.554 -0.031 0.000 2.746 358 T HA 0.053 4.402 4.350 -0.002 0.000 0.267 358 T C 1.774 176.416 174.700 -0.097 0.000 1.039 358 T CA 0.990 63.053 62.100 -0.061 0.000 1.142 358 T CB -0.492 68.341 68.868 -0.059 0.000 0.866 358 T HN 0.224 nan 8.240 nan 0.000 0.444 359 L N 0.381 121.556 121.223 -0.079 0.000 2.017 359 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 359 L C 2.689 179.514 176.870 -0.076 0.000 1.073 359 L CA 1.479 56.264 54.840 -0.092 0.000 0.745 359 L CB -0.453 41.566 42.059 -0.067 0.000 0.894 359 L HN 0.204 nan 8.230 nan 0.000 0.432 360 K N -0.394 119.976 120.400 -0.050 0.000 2.026 360 K HA -0.186 4.133 4.320 -0.002 0.000 0.208 360 K C 2.402 178.985 176.600 -0.029 0.000 1.048 360 K CA 1.652 57.917 56.287 -0.035 0.000 0.929 360 K CB -0.341 32.145 32.500 -0.024 0.000 0.713 360 K HN 0.212 nan 8.250 nan 0.000 0.439 361 S N 1.306 116.989 115.700 -0.029 0.000 2.368 361 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 361 S C 2.001 176.598 174.600 -0.004 0.000 1.044 361 S CA 1.485 59.678 58.200 -0.012 0.000 1.062 361 S CB -0.163 63.030 63.200 -0.012 0.000 0.931 361 S HN 0.258 nan 8.310 nan 0.000 0.440 362 R N 0.073 120.536 120.500 -0.062 0.000 2.115 362 R HA 0.129 4.468 4.340 -0.002 0.000 0.226 362 R C 2.433 178.743 176.300 0.015 0.000 1.100 362 R CA 1.451 57.520 56.100 -0.051 0.000 0.980 362 R CB -0.528 29.547 30.300 -0.374 0.000 0.875 362 R HN 0.482 nan 8.270 nan 0.000 0.445 363 I N 1.308 121.862 120.570 -0.027 0.000 2.226 363 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 363 I C 2.722 178.842 176.117 0.006 0.000 1.100 363 I CA 1.260 62.551 61.300 -0.015 0.000 1.374 363 I CB -0.218 37.762 38.000 -0.032 0.000 1.057 363 I HN 0.139 nan 8.210 nan 0.000 0.413 364 K N 1.295 121.700 120.400 0.009 0.000 2.009 364 K HA -0.249 4.070 4.320 -0.002 0.000 0.210 364 K C 1.911 178.529 176.600 0.030 0.000 1.049 364 K CA 1.932 58.228 56.287 0.015 0.000 0.929 364 K CB -0.098 32.411 32.500 0.014 0.000 0.714 364 K HN 0.347 nan 8.250 nan 0.000 0.440 365 E N 0.588 120.821 120.200 0.055 0.000 2.110 365 E HA -0.182 4.168 4.350 -0.002 0.000 0.193 365 E C 2.161 178.795 176.600 0.056 0.000 0.988 365 E CA 1.277 57.718 56.400 0.068 0.000 0.804 365 E CB -0.070 29.705 29.700 0.124 0.000 0.745 365 E HN 0.313 nan 8.360 nan 0.000 0.458 366 L N 0.570 121.833 121.223 0.067 0.000 2.044 366 L HA -0.139 4.200 4.340 -0.002 0.000 0.205 366 L C 2.688 179.569 176.870 0.018 0.000 1.075 366 L CA 0.884 55.750 54.840 0.043 0.000 0.747 366 L CB -0.617 41.471 42.059 0.047 0.000 0.903 366 L HN 0.151 nan 8.230 nan 0.000 0.435 367 V N -2.733 117.188 119.914 0.013 0.000 2.427 367 V HA -0.173 3.946 4.120 -0.002 0.000 0.248 367 V C 2.140 178.237 176.094 0.005 0.000 1.051 367 V CA 1.984 64.286 62.300 0.004 0.000 1.048 367 V CB -1.014 30.809 31.823 -0.001 0.000 0.666 367 V HN 0.447 nan 8.190 nan 0.000 0.456 368 N N 1.839 120.545 118.700 0.010 0.000 2.430 368 N HA -0.015 4.724 4.740 -0.002 0.000 0.186 368 N C 0.637 176.151 175.510 0.007 0.000 1.032 368 N CA 1.189 54.245 53.050 0.009 0.000 0.893 368 N CB -0.322 38.173 38.487 0.015 0.000 0.957 368 N HN 0.881 nan 8.380 nan 0.000 0.442 369 A N -1.624 121.200 122.820 0.006 0.000 2.624 369 A HA 0.649 4.968 4.320 -0.002 0.000 0.267 369 A C 1.452 179.036 177.584 -0.000 0.000 1.282 369 A CA -0.130 51.908 52.037 0.001 0.000 0.934 369 A CB -0.298 18.701 19.000 -0.002 0.000 1.510 369 A HN 0.147 nan 8.150 nan 0.000 0.477 370 G N -1.050 107.749 108.800 -0.002 0.000 2.559 370 G HA2 0.058 4.017 3.960 -0.002 0.000 0.216 370 G HA3 0.058 4.017 3.960 -0.002 0.000 0.216 370 G C 0.547 175.445 174.900 -0.003 0.000 1.126 370 G CA 0.858 45.956 45.100 -0.002 0.000 0.778 370 G HN 0.691 nan 8.290 nan 0.000 0.543 371 C N 1.708 121.006 119.300 -0.003 0.000 2.657 371 C HA 0.126 4.585 4.460 -0.002 0.000 0.420 371 C C 1.789 176.775 174.990 -0.007 0.000 1.323 371 C CA -0.106 58.908 59.018 -0.006 0.000 1.894 371 C CB 0.575 28.311 27.740 -0.006 0.000 2.681 371 C HN 0.664 nan 8.230 nan 0.000 0.613 372 N N 1.136 119.830 118.700 -0.010 0.000 2.368 372 N HA 0.009 4.748 4.740 -0.002 0.000 0.178 372 N C 0.856 176.357 175.510 -0.016 0.000 1.076 372 N CA 0.271 53.314 53.050 -0.012 0.000 0.889 372 N CB -0.265 38.216 38.487 -0.010 0.000 1.040 372 N HN 0.578 nan 8.380 nan 0.000 0.463 373 L N -0.217 120.994 121.223 -0.020 0.000 4.423 373 L HA -0.288 4.051 4.340 -0.002 0.000 0.380 373 L C 1.770 178.623 176.870 -0.028 0.000 0.737 373 L CA 1.514 56.337 54.840 -0.028 0.000 2.597 373 L CB -2.225 39.817 42.059 -0.029 0.000 0.969 373 L HN 0.347 nan 8.230 nan 0.000 0.664 374 S N -1.436 114.251 115.700 -0.023 0.000 2.423 374 S HA -0.088 4.381 4.470 -0.002 0.000 0.231 374 S C 1.604 176.192 174.600 -0.019 0.000 1.014 374 S CA 2.058 60.245 58.200 -0.021 0.000 0.965 374 S CB -0.139 63.051 63.200 -0.017 0.000 0.785 374 S HN 0.761 nan 8.310 nan 0.000 0.495 375 T N -1.533 113.011 114.554 -0.017 0.000 3.004 375 T HA 0.366 4.716 4.350 -0.002 0.000 0.266 375 T C 0.192 174.883 174.700 -0.014 0.000 0.986 375 T CA -0.452 61.641 62.100 -0.013 0.000 0.902 375 T CB -0.165 68.698 68.868 -0.008 0.000 1.118 375 T HN 0.202 nan 8.240 nan 0.000 0.522 376 L N 3.318 124.529 121.223 -0.021 0.000 2.439 376 L HA 0.470 4.809 4.340 -0.002 0.000 0.269 376 L C 0.168 177.017 176.870 -0.035 0.000 1.179 376 L CA -0.303 54.521 54.840 -0.027 0.000 0.828 376 L CB 0.378 42.416 42.059 -0.035 0.000 1.106 376 L HN 0.152 nan 8.230 nan 0.000 0.467 377 N N 4.028 122.707 118.700 -0.036 0.000 2.399 377 N HA 0.028 4.767 4.740 -0.002 0.000 0.259 377 N C 0.739 176.186 175.510 -0.105 0.000 1.160 377 N CA 0.019 53.043 53.050 -0.044 0.000 0.946 377 N CB 0.084 38.564 38.487 -0.011 0.000 1.156 377 N HN 0.637 nan 8.380 nan 0.000 0.489 378 I N 0.762 121.269 120.570 -0.105 0.000 3.646 378 I HA 0.015 4.185 4.170 -0.002 0.000 0.301 378 I C 1.356 177.335 176.117 -0.229 0.000 1.276 378 I CA 0.163 61.372 61.300 -0.151 0.000 1.254 378 I CB -0.645 37.292 38.000 -0.105 0.000 1.020 378 I HN 0.330 nan 8.210 nan 0.000 0.473 379 T N 0.991 115.404 114.554 -0.234 0.000 2.849 379 T HA -0.207 4.142 4.350 -0.002 0.000 0.270 379 T C 1.891 176.136 174.700 -0.758 0.000 1.066 379 T CA 1.630 63.573 62.100 -0.263 0.000 1.130 379 T CB -0.830 68.040 68.868 0.003 0.000 0.864 379 T HN 0.712 nan 8.240 nan 0.000 0.481 380 L N -0.641 119.886 121.223 -1.160 0.000 2.265 380 L HA 0.142 4.481 4.340 -0.002 0.000 0.215 380 L C 2.359 178.825 176.870 -0.674 0.000 1.117 380 L CA 1.100 54.950 54.840 -1.649 0.000 0.782 380 L CB -0.952 40.453 42.059 -1.089 0.000 0.914 380 L HN 0.161 nan 8.230 nan 0.000 0.441 381 L N 0.980 121.935 121.223 -0.446 0.000 2.261 381 L HA -0.146 4.194 4.340 -0.002 0.000 0.216 381 L C 2.357 179.085 176.870 -0.237 0.000 1.114 381 L CA 1.567 56.223 54.840 -0.307 0.000 0.777 381 L CB -0.369 41.563 42.059 -0.210 0.000 0.910 381 L HN 0.664 nan 8.230 nan 0.000 0.440 382 S N -3.199 112.399 115.700 -0.171 0.000 2.593 382 S HA 0.075 4.545 4.470 -0.002 0.000 0.236 382 S C 0.073 174.788 174.600 0.191 0.000 0.991 382 S CA -0.841 57.359 58.200 -0.001 0.000 0.963 382 S CB -0.013 63.204 63.200 0.028 0.000 0.865 382 S HN 0.142 nan 8.310 nan 0.000 0.488 383 W N 3.960 125.270 121.300 0.017 0.000 2.126 383 W HA 0.512 5.171 4.660 -0.001 0.000 0.346 383 W C 1.046 177.601 176.519 0.060 0.000 1.279 383 W CA -1.642 55.738 57.345 0.059 0.000 1.259 383 W CB 0.186 29.714 29.460 0.112 0.000 1.133 383 W HN 0.349 nan 8.180 nan 0.000 0.592 384 S N 1.872 117.742 115.700 0.283 0.000 2.559 384 S HA -0.028 4.441 4.470 -0.002 0.000 0.282 384 S C 1.221 175.958 174.600 0.228 0.000 1.336 384 S CA -0.153 58.156 58.200 0.181 0.000 1.037 384 S CB 0.976 64.239 63.200 0.104 0.000 0.853 384 S HN 0.419 nan 8.310 nan 0.000 0.523 385 K N 2.129 122.633 120.400 0.174 0.000 2.015 385 K HA -0.193 4.126 4.320 -0.002 0.000 0.216 385 K C 2.139 178.861 176.600 0.203 0.000 1.052 385 K CA 1.954 58.362 56.287 0.201 0.000 0.937 385 K CB -0.553 32.026 32.500 0.131 0.000 0.719 385 K HN 0.665 nan 8.250 nan 0.000 0.446 386 K N 0.585 121.063 120.400 0.131 0.000 2.034 386 K HA -0.186 4.133 4.320 -0.002 0.000 0.214 386 K C 2.357 179.019 176.600 0.102 0.000 1.051 386 K CA 1.666 58.007 56.287 0.090 0.000 0.931 386 K CB -0.169 32.361 32.500 0.051 0.000 0.715 386 K HN 0.164 nan 8.250 nan 0.000 0.446 387 R N -0.746 119.830 120.500 0.125 0.000 2.090 387 R HA -0.130 4.209 4.340 -0.002 0.000 0.228 387 R C 2.336 178.839 176.300 0.338 0.000 1.110 387 R CA 1.214 57.385 56.100 0.120 0.000 0.973 387 R CB -0.332 29.935 30.300 -0.055 0.000 0.869 387 R HN 0.302 nan 8.270 nan 0.000 0.440 388 Y N 2.140 122.630 120.300 0.317 0.000 2.133 388 Y HA -0.165 4.385 4.550 -0.001 0.000 0.287 388 Y C 1.792 177.795 175.900 0.173 0.000 1.134 388 Y CA 1.518 59.799 58.100 0.302 0.000 1.133 388 Y CB -0.205 38.371 38.460 0.193 0.000 0.987 388 Y HN -0.024 nan 8.280 nan 0.000 0.502 389 E N 0.146 120.312 120.200 -0.057 0.000 2.160 389 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 389 E C 2.263 178.777 176.600 -0.144 0.000 0.991 389 E CA 0.942 57.234 56.400 -0.180 0.000 0.810 389 E CB -0.289 29.421 29.700 0.017 0.000 0.742 389 E HN 0.616 nan 8.360 nan 0.000 0.466 390 A N 1.486 124.279 122.820 -0.044 0.000 1.854 390 A HA -0.195 4.124 4.320 -0.002 0.000 0.214 390 A C 2.074 179.642 177.584 -0.026 0.000 1.192 390 A CA 1.650 53.676 52.037 -0.019 0.000 0.611 390 A CB -0.305 18.704 19.000 0.015 0.000 0.832 390 A HN 0.028 nan 8.150 nan 0.000 0.442 391 K N -0.413 119.997 120.400 0.017 0.000 2.147 391 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 391 K C 1.652 178.205 176.600 -0.077 0.000 1.049 391 K CA 1.372 57.688 56.287 0.048 0.000 0.936 391 K CB -0.476 32.166 32.500 0.236 0.000 0.722 391 K HN 0.322 nan 8.250 nan 0.000 0.446 392 L N 0.956 122.036 121.223 -0.238 0.000 2.056 392 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 392 L C 1.812 178.603 176.870 -0.132 0.000 1.078 392 L CA 1.774 56.456 54.840 -0.264 0.000 0.749 392 L CB -0.467 41.298 42.059 -0.490 0.000 0.901 392 L HN 0.113 nan 8.230 nan 0.000 0.433 393 K N -0.395 119.941 120.400 -0.107 0.000 2.009 393 K HA -0.220 4.099 4.320 -0.002 0.000 0.210 393 K C 2.132 178.711 176.600 -0.036 0.000 1.049 393 K CA 1.903 58.156 56.287 -0.057 0.000 0.929 393 K CB -0.199 32.277 32.500 -0.041 0.000 0.714 393 K HN 0.298 nan 8.250 nan 0.000 0.440 394 K N 0.806 121.190 120.400 -0.027 0.000 2.113 394 K HA -0.135 4.185 4.320 -0.002 0.000 0.208 394 K C 1.837 178.430 176.600 -0.011 0.000 1.047 394 K CA 1.109 57.390 56.287 -0.010 0.000 0.928 394 K CB -0.215 32.289 32.500 0.006 0.000 0.716 394 K HN 0.172 nan 8.250 nan 0.000 0.446 395 L N 1.410 122.620 121.223 -0.022 0.000 2.700 395 L HA -0.071 4.268 4.340 -0.002 0.000 0.240 395 L C 0.739 177.598 176.870 -0.017 0.000 1.162 395 L CA 0.037 54.866 54.840 -0.018 0.000 0.874 395 L CB -0.604 41.439 42.059 -0.028 0.000 1.001 395 L HN 0.185 nan 8.230 nan 0.000 0.447 396 S N 0.000 115.690 115.700 -0.017 0.000 2.498 396 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 396 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 396 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 396 S HN 0.000 nan 8.310 nan 0.000 0.517