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 3eir_1_A DATA FIRST_RESID 78 DATA SEQUENCE LKHRVTLRKA TLASLMQSLS GESSNRVMWN DRYDTLLIAR DPREIKNAIE DATA SEQUENCE KSVTDFGGLE NYKELTGGAD PFALMTPVXG LSANNIFKLM TEKDVPIDPT DATA SEQUENCE SIEYLENTSF AEHVNTLDSH KNYVVIVNDG RLGHKFLIDL PALXXXXRTA DATA SEQUENCE YIIQSDLGGG ALPAVRVEDW ISRRGSDPVS LDELNQLLSK DFSKMPDDVQ DATA SEQUENCE TRLLASILQI DKDPHKVDIK KLHLDGKLRF ASHEYDFRQF QRNAQYVAGL 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 78 L HA 0.000 nan 4.340 nan 0.000 0.249 78 L C 0.000 176.743 176.870 -0.212 0.000 1.165 78 L CA 0.000 54.750 54.840 -0.150 0.000 0.813 78 L CB 0.000 42.129 42.059 0.117 0.000 0.961 79 K N -0.033 120.365 120.400 -0.005 0.000 2.280 79 K HA -0.136 4.184 4.320 0.000 0.000 0.202 79 K C 1.739 178.338 176.600 -0.002 0.000 1.047 79 K CA 1.779 58.066 56.287 -0.000 0.000 0.942 79 K CB -0.095 32.434 32.500 0.049 0.000 0.739 79 K HN 0.747 nan 8.250 nan 0.000 0.457 80 H N -1.286 117.757 119.070 -0.045 0.000 2.548 80 H HA 0.047 4.603 4.556 0.000 0.000 0.268 80 H C 1.786 177.071 175.328 -0.071 0.000 0.975 80 H CA 0.441 56.468 56.048 -0.036 0.000 1.195 80 H CB -0.124 29.629 29.762 -0.016 0.000 1.397 80 H HN 0.032 nan 8.280 nan 0.000 0.572 81 R N 1.716 121.850 120.500 -0.611 0.000 2.115 81 R HA -0.134 4.206 4.340 0.000 0.000 0.239 81 R C 2.382 178.495 176.300 -0.312 0.000 1.133 81 R CA 1.956 57.688 56.100 -0.613 0.000 0.935 81 R CB -1.141 28.792 30.300 -0.612 0.000 0.853 81 R HN 0.193 nan 8.270 nan 0.000 0.433 82 V N 0.053 119.868 119.914 -0.164 0.000 2.324 82 V HA -0.327 3.794 4.120 0.000 0.000 0.250 82 V C 2.098 178.173 176.094 -0.032 0.000 1.060 82 V CA 2.525 64.785 62.300 -0.067 0.000 1.042 82 V CB -0.647 31.181 31.823 0.007 0.000 0.650 82 V HN 0.569 nan 8.190 nan 0.000 0.450 83 T N -0.065 114.486 114.554 -0.005 0.000 2.770 83 T HA -0.050 4.300 4.350 0.000 0.000 0.263 83 T C 1.829 176.569 174.700 0.067 0.000 1.039 83 T CA 1.377 63.496 62.100 0.032 0.000 1.142 83 T CB -0.207 68.691 68.868 0.049 0.000 0.868 83 T HN 0.318 nan 8.240 nan 0.000 0.435 84 L N 0.639 121.925 121.223 0.106 0.000 2.046 84 L HA -0.053 4.288 4.340 0.000 0.000 0.208 84 L C 2.885 179.926 176.870 0.285 0.000 1.077 84 L CA 1.318 56.283 54.840 0.208 0.000 0.747 84 L CB -0.568 41.693 42.059 0.338 0.000 0.896 84 L HN 0.174 nan 8.230 nan 0.000 0.432 85 R N 1.073 121.768 120.500 0.326 0.000 2.080 85 R HA -0.241 4.099 4.340 0.000 0.000 0.236 85 R C 2.379 178.783 176.300 0.174 0.000 1.137 85 R CA 1.996 58.335 56.100 0.399 0.000 0.943 85 R CB -0.181 30.276 30.300 0.263 0.000 0.846 85 R HN 0.194 nan 8.270 nan 0.000 0.431 86 K N -0.138 120.301 120.400 0.064 0.000 2.059 86 K HA -0.203 4.117 4.320 0.000 0.000 0.212 86 K C 1.935 178.557 176.600 0.036 0.000 1.050 86 K CA 1.872 58.172 56.287 0.021 0.000 0.927 86 K CB -0.245 32.253 32.500 -0.002 0.000 0.714 86 K HN 0.317 nan 8.250 nan 0.000 0.447 87 A N 0.276 123.122 122.820 0.044 0.000 1.898 87 A HA -0.128 4.192 4.320 0.000 0.000 0.216 87 A C 2.206 179.786 177.584 -0.006 0.000 1.181 87 A CA 2.128 54.178 52.037 0.022 0.000 0.620 87 A CB -1.012 18.004 19.000 0.028 0.000 0.819 87 A HN 0.457 nan 8.150 nan 0.000 0.442 88 T N 0.770 115.309 114.554 -0.025 0.000 2.652 88 T HA -0.148 4.202 4.350 0.000 0.000 0.267 88 T C 1.829 176.486 174.700 -0.073 0.000 1.039 88 T CA 1.661 63.678 62.100 -0.138 0.000 1.153 88 T CB -0.487 68.174 68.868 -0.345 0.000 0.863 88 T HN 0.371 nan 8.240 nan 0.000 0.428 89 L N 0.695 121.938 121.223 0.034 0.000 2.042 89 L HA -0.127 4.213 4.340 0.000 0.000 0.210 89 L C 3.056 179.961 176.870 0.059 0.000 1.076 89 L CA 1.256 56.155 54.840 0.098 0.000 0.749 89 L CB -0.751 41.396 42.059 0.145 0.000 0.893 89 L HN 0.257 nan 8.230 nan 0.000 0.432 90 A N 0.405 123.246 122.820 0.035 0.000 1.858 90 A HA -0.232 4.088 4.320 0.000 0.000 0.216 90 A C 2.555 180.147 177.584 0.013 0.000 1.190 90 A CA 2.208 54.261 52.037 0.027 0.000 0.617 90 A CB -0.810 18.200 19.000 0.017 0.000 0.827 90 A HN 0.521 nan 8.150 nan 0.000 0.443 91 S N -0.173 115.521 115.700 -0.009 0.000 2.368 91 S HA -0.154 4.316 4.470 0.000 0.000 0.224 91 S C 1.883 176.466 174.600 -0.029 0.000 1.029 91 S CA 1.392 59.577 58.200 -0.025 0.000 0.988 91 S CB -0.786 62.387 63.200 -0.045 0.000 0.838 91 S HN 0.513 nan 8.310 nan 0.000 0.462 92 L N 1.265 122.468 121.223 -0.033 0.000 1.990 92 L HA -0.056 4.284 4.340 0.000 0.000 0.213 92 L C 2.507 179.374 176.870 -0.005 0.000 1.072 92 L CA 2.020 56.840 54.840 -0.033 0.000 0.755 92 L CB -0.788 41.264 42.059 -0.012 0.000 0.889 92 L HN 0.226 nan 8.230 nan 0.000 0.432 93 M N -0.908 118.717 119.600 0.041 0.000 2.086 93 M HA -0.214 4.267 4.480 0.000 0.000 0.261 93 M C 2.322 178.658 176.300 0.061 0.000 1.067 93 M CA 1.696 57.045 55.300 0.082 0.000 1.116 93 M CB -1.203 31.463 32.600 0.110 0.000 1.348 93 M HN 0.439 nan 8.290 nan 0.000 0.407 94 Q N -0.086 119.736 119.800 0.036 0.000 2.112 94 Q HA -0.171 4.169 4.340 0.000 0.000 0.206 94 Q C 2.064 178.070 176.000 0.011 0.000 0.987 94 Q CA 2.213 58.031 55.803 0.024 0.000 0.858 94 Q CB -0.389 28.355 28.738 0.010 0.000 0.905 94 Q HN 0.666 nan 8.270 nan 0.000 0.420 95 S N 0.197 115.891 115.700 -0.011 0.000 2.447 95 S HA -0.089 4.382 4.470 0.000 0.000 0.233 95 S C 1.631 176.216 174.600 -0.026 0.000 1.006 95 S CA 0.540 58.720 58.200 -0.033 0.000 0.957 95 S CB -0.081 63.080 63.200 -0.065 0.000 0.773 95 S HN 0.191 nan 8.310 nan 0.000 0.507 96 L N 2.764 123.986 121.223 -0.002 0.000 2.633 96 L HA 0.160 4.501 4.340 0.000 0.000 0.235 96 L C 2.213 179.122 176.870 0.065 0.000 1.163 96 L CA 0.876 55.727 54.840 0.020 0.000 0.859 96 L CB -1.034 41.083 42.059 0.097 0.000 0.973 96 L HN 0.590 nan 8.230 nan 0.000 0.451 97 S N -2.587 113.140 115.700 0.046 0.000 2.524 97 S HA 0.205 4.675 4.470 0.000 0.000 0.216 97 S C 1.172 175.789 174.600 0.029 0.000 0.987 97 S CA -0.010 58.219 58.200 0.048 0.000 0.909 97 S CB -0.204 63.021 63.200 0.041 0.000 0.781 97 S HN 0.332 nan 8.310 nan 0.000 0.521 98 G N 1.258 110.062 108.800 0.007 0.000 2.415 98 G HA2 0.365 4.325 3.960 0.000 0.000 0.269 98 G HA3 0.365 4.325 3.960 0.000 0.000 0.269 98 G C 0.366 175.266 174.900 0.000 0.000 1.209 98 G CA -0.509 44.587 45.100 -0.006 0.000 0.835 98 G HN 0.324 nan 8.290 nan 0.000 0.534 99 E N 1.450 121.654 120.200 0.006 0.000 2.038 99 E HA -0.169 4.181 4.350 0.000 0.000 0.195 99 E C 2.341 178.945 176.600 0.007 0.000 1.000 99 E CA 1.758 58.170 56.400 0.020 0.000 0.803 99 E CB -0.003 29.712 29.700 0.023 0.000 0.750 99 E HN 0.454 nan 8.360 nan 0.000 0.448 100 S N -0.042 115.648 115.700 -0.016 0.000 2.371 100 S HA -0.084 4.386 4.470 0.000 0.000 0.224 100 S C 2.128 176.693 174.600 -0.059 0.000 1.029 100 S CA 0.897 59.079 58.200 -0.031 0.000 0.978 100 S CB -0.132 63.041 63.200 -0.046 0.000 0.833 100 S HN 0.219 nan 8.310 nan 0.000 0.466 101 S N 2.172 117.823 115.700 -0.082 0.000 2.365 101 S HA -0.158 4.312 4.470 0.000 0.000 0.225 101 S C 1.877 176.389 174.600 -0.147 0.000 1.039 101 S CA 1.097 59.225 58.200 -0.120 0.000 1.033 101 S CB -0.584 62.548 63.200 -0.114 0.000 0.887 101 S HN 0.518 nan 8.310 nan 0.000 0.447 102 N N 1.022 119.668 118.700 -0.090 0.000 2.084 102 N HA -0.102 4.638 4.740 0.000 0.000 0.190 102 N C 1.885 177.369 175.510 -0.043 0.000 1.030 102 N CA 0.932 53.939 53.050 -0.072 0.000 0.849 102 N CB -0.080 38.450 38.487 0.071 0.000 1.012 102 N HN 0.285 nan 8.380 nan 0.000 0.423 103 R N 0.512 121.012 120.500 0.000 0.000 2.083 103 R HA -0.066 4.274 4.340 0.000 0.000 0.237 103 R C 2.258 178.558 176.300 0.000 0.000 1.137 103 R CA 0.853 56.968 56.100 0.025 0.000 0.951 103 R CB -0.807 29.508 30.300 0.025 0.000 0.851 103 R HN 0.163 nan 8.270 nan 0.000 0.434 104 V N 1.268 121.161 119.914 -0.035 0.000 2.358 104 V HA -0.235 3.885 4.120 0.000 0.000 0.246 104 V C 2.363 178.411 176.094 -0.077 0.000 1.047 104 V CA 1.632 63.917 62.300 -0.025 0.000 1.035 104 V CB -0.371 31.455 31.823 0.004 0.000 0.658 104 V HN 0.217 nan 8.190 nan 0.000 0.452 105 M N -0.769 118.692 119.600 -0.231 0.000 2.099 105 M HA -0.124 4.356 4.480 0.000 0.000 0.262 105 M C 1.362 177.474 176.300 -0.314 0.000 1.067 105 M CA 1.900 56.916 55.300 -0.474 0.000 1.124 105 M CB -0.264 31.747 32.600 -0.982 0.000 1.353 105 M HN 0.444 nan 8.290 nan 0.000 0.410 106 W N 0.749 122.084 121.300 0.058 0.000 3.067 106 W HA 0.296 4.957 4.660 0.000 0.000 0.417 106 W C 0.385 176.924 176.519 0.033 0.000 1.029 106 W CA -0.947 56.433 57.345 0.059 0.000 1.992 106 W CB -0.382 29.108 29.460 0.050 0.000 1.122 106 W HN 0.159 nan 8.180 nan 0.000 0.681 107 N N 2.358 121.165 118.700 0.178 0.000 2.482 107 N HA -0.070 4.670 4.740 0.000 0.000 0.260 107 N C 0.616 176.119 175.510 -0.011 0.000 1.236 107 N CA 0.708 53.796 53.050 0.064 0.000 0.938 107 N CB 0.984 39.478 38.487 0.012 0.000 1.128 107 N HN 0.093 nan 8.380 nan 0.000 0.448 108 D N 1.545 121.854 120.400 -0.152 0.000 2.368 108 D HA 0.005 4.646 4.640 0.000 0.000 0.218 108 D C 0.253 176.045 176.300 -0.847 0.000 1.112 108 D CA -0.081 53.636 54.000 -0.471 0.000 0.834 108 D CB -0.109 40.550 40.800 -0.236 0.000 0.953 108 D HN 0.340 nan 8.370 nan 0.000 0.505 109 R N 0.655 120.867 120.500 -0.481 0.000 2.220 109 R HA 0.143 4.484 4.340 0.000 0.000 0.340 109 R C -0.352 175.792 176.300 -0.261 0.000 1.076 109 R CA -0.333 55.563 56.100 -0.341 0.000 0.920 109 R CB 0.135 30.353 30.300 -0.136 0.000 1.062 109 R HN -0.024 nan 8.270 nan 0.000 0.469 110 Y N 1.382 121.708 120.300 0.043 0.000 2.458 110 Y HA 0.031 4.581 4.550 0.000 0.000 0.256 110 Y C 1.195 177.121 175.900 0.043 0.000 1.159 110 Y CA -0.261 57.868 58.100 0.048 0.000 1.261 110 Y CB 0.374 38.865 38.460 0.051 0.000 1.119 110 Y HN 0.644 nan 8.280 nan 0.000 0.524 111 D N -1.274 119.213 120.400 0.145 0.000 2.349 111 D HA 0.031 4.671 4.640 0.000 0.000 0.214 111 D C 0.725 177.066 176.300 0.068 0.000 1.063 111 D CA 0.309 54.370 54.000 0.103 0.000 0.847 111 D CB -0.141 40.705 40.800 0.077 0.000 0.933 111 D HN 0.138 nan 8.370 nan 0.000 0.513 112 T N -0.324 114.265 114.554 0.058 0.000 2.940 112 T HA 0.446 4.796 4.350 0.000 0.000 0.288 112 T C -0.440 174.282 174.700 0.038 0.000 1.033 112 T CA -0.908 61.213 62.100 0.035 0.000 1.033 112 T CB 1.261 70.138 68.868 0.016 0.000 1.079 112 T HN -0.067 nan 8.240 nan 0.000 0.496 113 L N 4.309 125.540 121.223 0.013 0.000 2.499 113 L HA 0.252 4.593 4.340 0.000 0.000 0.273 113 L C 1.515 178.380 176.870 -0.008 0.000 1.195 113 L CA 0.277 55.115 54.840 -0.004 0.000 0.882 113 L CB 0.140 42.178 42.059 -0.035 0.000 1.133 113 L HN 0.858 nan 8.230 nan 0.000 0.483 114 L N 5.062 126.287 121.223 0.003 0.000 2.012 114 L HA -0.203 4.137 4.340 0.000 0.000 0.210 114 L C 1.978 178.833 176.870 -0.025 0.000 1.073 114 L CA 1.888 56.736 54.840 0.012 0.000 0.748 114 L CB -0.115 41.962 42.059 0.030 0.000 0.891 114 L HN 0.850 nan 8.230 nan 0.000 0.431 115 I N -2.967 117.538 120.570 -0.108 0.000 3.176 115 I HA -0.011 4.159 4.170 0.000 0.000 0.275 115 I C 2.061 177.989 176.117 -0.316 0.000 1.298 115 I CA 1.036 62.155 61.300 -0.301 0.000 1.445 115 I CB -0.568 37.123 38.000 -0.515 0.000 1.075 115 I HN 0.141 nan 8.210 nan 0.000 0.482 116 A N 1.196 123.929 122.820 -0.145 0.000 2.178 116 A HA 0.191 4.511 4.320 0.000 0.000 0.211 116 A C 1.274 178.845 177.584 -0.021 0.000 1.157 116 A CA -0.189 51.795 52.037 -0.088 0.000 0.780 116 A CB -0.310 18.655 19.000 -0.059 0.000 0.828 116 A HN 0.405 nan 8.150 nan 0.000 0.476 117 R N 1.141 121.644 120.500 0.006 0.000 2.522 117 R HA 0.157 4.497 4.340 0.000 0.000 0.284 117 R C -0.972 175.365 176.300 0.061 0.000 1.032 117 R CA 0.007 56.126 56.100 0.032 0.000 1.049 117 R CB 0.319 30.640 30.300 0.036 0.000 0.956 117 R HN 0.211 nan 8.270 nan 0.000 0.422 118 D N 3.890 124.316 120.400 0.043 0.000 2.381 118 D HA 0.200 4.840 4.640 0.000 0.000 0.235 118 D C -1.888 174.433 176.300 0.036 0.000 1.068 118 D CA -2.675 51.354 54.000 0.048 0.000 0.832 118 D CB 1.859 42.681 40.800 0.035 0.000 1.101 118 D HN 0.132 nan 8.370 nan 0.000 0.515 119 P HA -0.060 nan 4.420 nan 0.000 0.216 119 P C 1.125 178.442 177.300 0.028 0.000 1.150 119 P CA 1.025 64.140 63.100 0.024 0.000 0.837 119 P CB 0.441 32.148 31.700 0.012 0.000 0.786 120 R N -0.364 120.152 120.500 0.027 0.000 2.075 120 R HA -0.092 4.248 4.340 0.000 0.000 0.232 120 R C 2.442 178.760 176.300 0.030 0.000 1.126 120 R CA 1.036 57.153 56.100 0.029 0.000 0.963 120 R CB -0.802 29.511 30.300 0.023 0.000 0.858 120 R HN 0.198 nan 8.270 nan 0.000 0.435 121 E N 1.196 121.411 120.200 0.024 0.000 2.058 121 E HA -0.213 4.137 4.350 0.000 0.000 0.194 121 E C 1.911 178.521 176.600 0.016 0.000 0.997 121 E CA 1.401 57.812 56.400 0.020 0.000 0.801 121 E CB -0.029 29.681 29.700 0.017 0.000 0.746 121 E HN 0.321 nan 8.360 nan 0.000 0.450 122 I N 0.698 121.277 120.570 0.015 0.000 2.286 122 I HA -0.255 3.915 4.170 0.000 0.000 0.248 122 I C 2.775 178.893 176.117 0.002 0.000 1.115 122 I CA 1.151 62.453 61.300 0.003 0.000 1.392 122 I CB -0.215 37.788 38.000 0.005 0.000 1.065 122 I HN 0.065 nan 8.210 nan 0.000 0.418 123 K N 0.858 121.277 120.400 0.033 0.000 2.103 123 K HA -0.142 4.179 4.320 0.000 0.000 0.204 123 K C 1.913 178.564 176.600 0.085 0.000 1.052 123 K CA 1.136 57.469 56.287 0.076 0.000 0.945 123 K CB 0.061 32.633 32.500 0.120 0.000 0.722 123 K HN 0.208 nan 8.250 nan 0.000 0.443 124 N N 1.132 119.867 118.700 0.058 0.000 2.104 124 N HA -0.168 4.572 4.740 0.000 0.000 0.190 124 N C 1.657 177.185 175.510 0.030 0.000 1.024 124 N CA 1.480 54.561 53.050 0.051 0.000 0.853 124 N CB -0.468 38.041 38.487 0.036 0.000 1.008 124 N HN 0.297 nan 8.380 nan 0.000 0.424 125 A N 1.140 123.964 122.820 0.006 0.000 1.940 125 A HA -0.097 4.223 4.320 0.000 0.000 0.219 125 A C 2.319 179.873 177.584 -0.050 0.000 1.176 125 A CA 0.980 53.011 52.037 -0.011 0.000 0.631 125 A CB -0.638 18.352 19.000 -0.017 0.000 0.814 125 A HN 0.248 nan 8.150 nan 0.000 0.446 126 I N -0.589 119.914 120.570 -0.113 0.000 2.202 126 I HA -0.254 3.916 4.170 0.000 0.000 0.242 126 I C 2.466 178.445 176.117 -0.229 0.000 1.091 126 I CA 1.646 62.764 61.300 -0.303 0.000 1.368 126 I CB -0.626 37.017 38.000 -0.595 0.000 1.058 126 I HN 0.422 nan 8.210 nan 0.000 0.410 127 E N 0.899 121.103 120.200 0.007 0.000 2.085 127 E HA -0.298 4.052 4.350 0.000 0.000 0.194 127 E C 2.058 178.703 176.600 0.074 0.000 0.994 127 E CA 1.374 57.865 56.400 0.151 0.000 0.801 127 E CB -0.096 29.713 29.700 0.181 0.000 0.743 127 E HN 0.232 nan 8.360 nan 0.000 0.453 128 K N 1.004 121.432 120.400 0.046 0.000 2.026 128 K HA -0.120 4.201 4.320 0.000 0.000 0.208 128 K C 2.190 178.838 176.600 0.081 0.000 1.048 128 K CA 1.659 57.980 56.287 0.056 0.000 0.929 128 K CB -0.544 31.981 32.500 0.043 0.000 0.713 128 K HN 0.008 nan 8.250 nan 0.000 0.439 129 S N -0.553 115.184 115.700 0.061 0.000 2.370 129 S HA -0.108 4.362 4.470 0.000 0.000 0.226 129 S C 1.904 176.656 174.600 0.253 0.000 1.033 129 S CA 1.518 59.813 58.200 0.158 0.000 1.011 129 S CB -0.416 62.839 63.200 0.092 0.000 0.852 129 S HN 0.162 nan 8.310 nan 0.000 0.457 130 V N 1.302 121.235 119.914 0.032 0.000 2.358 130 V HA -0.122 3.998 4.120 0.000 0.000 0.246 130 V C 2.686 178.905 176.094 0.208 0.000 1.047 130 V CA 2.246 64.584 62.300 0.063 0.000 1.035 130 V CB -1.307 30.479 31.823 -0.062 0.000 0.658 130 V HN 0.561 nan 8.190 nan 0.000 0.452 131 T N -0.393 114.252 114.554 0.151 0.000 2.759 131 T HA -0.206 4.145 4.350 0.000 0.000 0.269 131 T C 1.632 176.419 174.700 0.146 0.000 1.042 131 T CA 1.692 63.871 62.100 0.132 0.000 1.140 131 T CB -0.389 68.534 68.868 0.090 0.000 0.864 131 T HN 0.468 nan 8.240 nan 0.000 0.455 132 D N 0.524 121.029 120.400 0.175 0.000 2.149 132 D HA -0.039 4.601 4.640 0.000 0.000 0.198 132 D C 1.315 177.659 176.300 0.074 0.000 0.990 132 D CA 0.965 55.033 54.000 0.113 0.000 0.839 132 D CB -0.351 40.520 40.800 0.118 0.000 0.948 132 D HN 0.430 nan 8.370 nan 0.000 0.460 133 F N -0.322 119.702 119.950 0.122 0.000 2.773 133 F HA 0.232 4.759 4.527 0.000 0.000 0.304 133 F C 1.579 177.436 175.800 0.095 0.000 1.129 133 F CA 0.220 58.288 58.000 0.114 0.000 1.378 133 F CB 0.337 39.453 39.000 0.193 0.000 1.095 133 F HN -0.013 nan 8.300 nan 0.000 0.565 134 G N 0.606 109.530 108.800 0.207 0.000 2.212 134 G HA2 0.112 4.072 3.960 0.000 0.000 0.255 134 G HA3 0.112 4.072 3.960 0.000 0.000 0.255 134 G C 0.406 175.395 174.900 0.148 0.000 1.062 134 G CA 0.008 45.191 45.100 0.138 0.000 0.815 134 G HN 1.101 nan 8.290 nan 0.000 0.497 135 G N -2.150 106.754 108.800 0.174 0.000 2.587 135 G HA2 0.216 4.176 3.960 0.000 0.000 0.686 135 G HA3 0.216 4.176 3.960 0.000 0.000 0.686 135 G C 0.457 175.462 174.900 0.174 0.000 1.236 135 G CA 0.077 45.263 45.100 0.144 0.000 0.820 135 G HN 1.647 nan 8.290 nan 0.000 0.645 136 L N 0.379 121.686 121.223 0.139 0.000 2.046 136 L HA 0.079 4.419 4.340 0.000 0.000 0.208 136 L C 2.488 179.452 176.870 0.157 0.000 1.077 136 L CA 3.125 58.051 54.840 0.145 0.000 0.747 136 L CB -0.641 41.494 42.059 0.126 0.000 0.896 136 L HN 0.800 nan 8.230 nan 0.000 0.432 137 E N -0.628 119.643 120.200 0.119 0.000 2.110 137 E HA -0.225 4.125 4.350 0.000 0.000 0.193 137 E C 1.881 178.548 176.600 0.112 0.000 0.988 137 E CA 1.363 57.824 56.400 0.100 0.000 0.804 137 E CB -0.192 29.551 29.700 0.071 0.000 0.745 137 E HN 0.546 nan 8.360 nan 0.000 0.458 138 N N -0.099 118.682 118.700 0.136 0.000 2.216 138 N HA -0.129 4.612 4.740 0.000 0.000 0.183 138 N C 1.438 177.047 175.510 0.165 0.000 1.017 138 N CA 0.593 53.730 53.050 0.145 0.000 0.861 138 N CB -0.179 38.404 38.487 0.160 0.000 0.986 138 N HN 0.210 nan 8.380 nan 0.000 0.428 139 Y N 1.731 122.061 120.300 0.050 0.000 2.097 139 Y HA -0.266 4.285 4.550 0.000 0.000 0.282 139 Y C 1.859 177.657 175.900 -0.170 0.000 1.152 139 Y CA 1.811 59.824 58.100 -0.145 0.000 1.136 139 Y CB -0.019 38.331 38.460 -0.183 0.000 0.975 139 Y HN -0.047 nan 8.280 nan 0.000 0.498 140 K N 0.130 120.647 120.400 0.196 0.000 2.020 140 K HA -0.289 4.031 4.320 0.000 0.000 0.212 140 K C 2.100 178.693 176.600 -0.013 0.000 1.050 140 K CA 1.979 58.325 56.287 0.098 0.000 0.929 140 K CB -0.411 32.156 32.500 0.112 0.000 0.714 140 K HN 0.447 nan 8.250 nan 0.000 0.443 141 E N 0.468 120.677 120.200 0.015 0.000 2.273 141 E HA -0.203 4.147 4.350 0.000 0.000 0.198 141 E C 0.950 177.537 176.600 -0.022 0.000 1.002 141 E CA 0.928 57.332 56.400 0.007 0.000 0.828 141 E CB 0.198 29.919 29.700 0.035 0.000 0.747 141 E HN 0.096 nan 8.360 nan 0.000 0.491 142 L N -0.673 120.506 121.223 -0.073 0.000 2.693 142 L HA 0.136 4.476 4.340 0.000 0.000 0.235 142 L C 1.156 177.916 176.870 -0.183 0.000 1.127 142 L CA 0.658 55.457 54.840 -0.067 0.000 0.914 142 L CB 0.944 43.048 42.059 0.075 0.000 1.193 142 L HN -0.031 nan 8.230 nan 0.000 0.502 143 T N -1.987 112.391 114.554 -0.293 0.000 3.043 143 T HA 0.464 4.814 4.350 0.000 0.000 0.272 143 T C 1.246 175.850 174.700 -0.160 0.000 0.990 143 T CA 0.548 62.447 62.100 -0.335 0.000 0.897 143 T CB 0.997 69.457 68.868 -0.681 0.000 1.111 143 T HN 0.236 nan 8.240 nan 0.000 0.529 144 G N 0.774 109.515 108.800 -0.099 0.000 2.205 144 G HA2 0.145 4.106 3.960 0.000 0.000 0.180 144 G HA3 0.145 4.106 3.960 0.000 0.000 0.180 144 G C 0.955 175.842 174.900 -0.022 0.000 1.004 144 G CA 0.178 45.249 45.100 -0.048 0.000 0.670 144 G HN 1.186 nan 8.290 nan 0.000 0.496 145 G N -0.731 108.059 108.800 -0.016 0.000 2.213 145 G HA2 0.239 4.199 3.960 0.000 0.000 0.236 145 G HA3 0.239 4.199 3.960 0.000 0.000 0.236 145 G C 0.947 175.870 174.900 0.038 0.000 0.991 145 G CA 1.146 46.256 45.100 0.015 0.000 0.629 145 G HN 2.238 nan 8.290 nan 0.000 0.517 146 A N 0.299 123.141 122.820 0.037 0.000 2.445 146 A HA 0.489 4.809 4.320 0.000 0.000 0.242 146 A C 0.226 177.861 177.584 0.085 0.000 1.075 146 A CA 0.634 52.701 52.037 0.051 0.000 0.777 146 A CB 0.380 19.402 19.000 0.037 0.000 1.013 146 A HN 0.354 nan 8.150 nan 0.000 0.493 147 D N 2.367 122.807 120.400 0.068 0.000 2.347 147 D HA 0.326 4.966 4.640 0.000 0.000 0.235 147 D C -1.698 174.607 176.300 0.007 0.000 1.149 147 D CA -1.828 52.216 54.000 0.074 0.000 0.850 147 D CB 1.267 42.129 40.800 0.103 0.000 1.061 147 D HN 0.146 nan 8.370 nan 0.000 0.487 148 P HA -0.039 nan 4.420 nan 0.000 0.225 148 P C 0.847 177.915 177.300 -0.386 0.000 1.148 148 P CA 0.750 63.641 63.100 -0.349 0.000 0.779 148 P CB 0.023 31.262 31.700 -0.769 0.000 0.780 149 F N -0.419 119.482 119.950 -0.081 0.000 2.664 149 F HA 0.254 4.781 4.527 0.000 0.000 0.296 149 F C 1.626 177.417 175.800 -0.014 0.000 1.125 149 F CA -0.306 57.666 58.000 -0.048 0.000 1.444 149 F CB -0.976 37.992 39.000 -0.053 0.000 1.114 149 F HN -0.200 nan 8.300 nan 0.000 0.576 150 A N 1.398 124.303 122.820 0.141 0.000 2.507 150 A HA 0.239 4.559 4.320 0.000 0.000 0.235 150 A C 0.475 178.114 177.584 0.091 0.000 1.070 150 A CA -0.436 51.663 52.037 0.102 0.000 0.768 150 A CB -0.120 18.924 19.000 0.074 0.000 1.011 150 A HN 0.253 nan 8.150 nan 0.000 0.502 151 L N 0.888 122.166 121.223 0.092 0.000 2.503 151 L HA 0.052 4.392 4.340 0.000 0.000 0.287 151 L C 0.505 177.442 176.870 0.113 0.000 1.252 151 L CA 0.579 55.486 54.840 0.111 0.000 0.835 151 L CB -0.013 42.110 42.059 0.107 0.000 1.099 151 L HN 0.695 nan 8.230 nan 0.000 0.516 152 M N 0.775 120.475 119.600 0.167 0.000 2.436 152 M HA 0.325 4.805 4.480 0.000 0.000 0.331 152 M C -0.544 175.782 176.300 0.043 0.000 1.135 152 M CA -0.345 55.020 55.300 0.109 0.000 0.987 152 M CB 2.001 34.682 32.600 0.135 0.000 1.687 152 M HN 0.432 nan 8.290 nan 0.000 0.445 153 T N 3.472 117.992 114.554 -0.058 0.000 2.874 153 T HA 0.401 4.751 4.350 0.000 0.000 0.321 153 T C -2.378 172.163 174.700 -0.265 0.000 1.075 153 T CA -1.186 60.830 62.100 -0.140 0.000 0.966 153 T CB 0.115 68.948 68.868 -0.059 0.000 1.001 153 T HN 0.408 nan 8.240 nan 0.000 0.476 154 P HA 0.214 nan 4.420 nan 0.000 0.276 154 P C 0.635 177.746 177.300 -0.315 0.000 1.230 154 P CA -0.468 62.307 63.100 -0.542 0.000 0.776 154 P CB 0.732 31.758 31.700 -1.123 0.000 0.888 158 L N 2.579 123.809 121.223 0.010 0.000 2.156 158 L HA 0.181 4.521 4.340 0.000 0.000 0.208 158 L C 2.856 179.788 176.870 0.103 0.000 1.095 158 L CA 2.992 57.890 54.840 0.096 0.000 0.770 158 L CB -0.253 41.827 42.059 0.034 0.000 0.914 158 L HN 0.386 nan 8.230 nan 0.000 0.439 159 S N -1.008 114.655 115.700 -0.062 0.000 2.388 159 S HA 0.022 4.492 4.470 0.000 0.000 0.223 159 S C 2.136 176.824 174.600 0.147 0.000 1.034 159 S CA 0.525 58.712 58.200 -0.022 0.000 0.963 159 S CB -0.811 62.244 63.200 -0.242 0.000 0.827 159 S HN 0.408 nan 8.310 nan 0.000 0.481 160 A N 3.048 125.890 122.820 0.037 0.000 1.877 160 A HA -0.114 4.207 4.320 0.000 0.000 0.216 160 A C 2.176 179.790 177.584 0.051 0.000 1.186 160 A CA 1.768 53.822 52.037 0.029 0.000 0.620 160 A CB -0.998 17.959 19.000 -0.072 0.000 0.822 160 A HN 0.552 nan 8.150 nan 0.000 0.443 161 N N 0.600 119.291 118.700 -0.015 0.000 2.084 161 N HA -0.124 4.616 4.740 0.000 0.000 0.190 161 N C 1.501 177.066 175.510 0.092 0.000 1.030 161 N CA 1.454 54.435 53.050 -0.115 0.000 0.849 161 N CB -0.561 37.641 38.487 -0.475 0.000 1.012 161 N HN 0.489 nan 8.380 nan 0.000 0.423 162 N N 0.893 119.737 118.700 0.241 0.000 2.216 162 N HA 0.034 4.774 4.740 0.000 0.000 0.183 162 N C 1.847 177.489 175.510 0.221 0.000 1.017 162 N CA 0.462 53.697 53.050 0.309 0.000 0.861 162 N CB 0.017 38.778 38.487 0.458 0.000 0.986 162 N HN 0.303 nan 8.380 nan 0.000 0.428 163 I N 0.008 120.726 120.570 0.247 0.000 2.439 163 I HA -0.202 3.968 4.170 0.000 0.000 0.251 163 I C 2.070 178.212 176.117 0.043 0.000 1.139 163 I CA 0.538 61.924 61.300 0.143 0.000 1.438 163 I CB -0.258 37.851 38.000 0.183 0.000 1.085 163 I HN -0.033 nan 8.210 nan 0.000 0.427 164 F N 2.300 122.216 119.950 -0.057 0.000 2.102 164 F HA -0.232 4.295 4.527 0.000 0.000 0.298 164 F C 2.445 178.160 175.800 -0.143 0.000 1.105 164 F CA 1.788 59.716 58.000 -0.120 0.000 1.239 164 F CB -0.141 38.800 39.000 -0.099 0.000 0.991 164 F HN -0.164 nan 8.300 nan 0.000 0.474 165 K N -0.046 120.407 120.400 0.090 0.000 2.002 165 K HA -0.204 4.117 4.320 0.000 0.000 0.209 165 K C 1.982 178.525 176.600 -0.093 0.000 1.048 165 K CA 1.709 57.996 56.287 0.000 0.000 0.930 165 K CB -0.718 31.848 32.500 0.111 0.000 0.714 165 K HN 0.260 nan 8.250 nan 0.000 0.438 166 L N 1.157 122.355 121.223 -0.043 0.000 2.079 166 L HA -0.184 4.156 4.340 0.000 0.000 0.210 166 L C 2.142 178.971 176.870 -0.069 0.000 1.081 166 L CA 1.682 56.512 54.840 -0.017 0.000 0.752 166 L CB -0.159 41.928 42.059 0.046 0.000 0.896 166 L HN 0.225 nan 8.230 nan 0.000 0.433 167 M N -1.860 117.548 119.600 -0.319 0.000 2.288 167 M HA -0.088 4.392 4.480 0.000 0.000 0.266 167 M C 1.861 177.877 176.300 -0.473 0.000 1.072 167 M CA 1.847 56.762 55.300 -0.640 0.000 1.132 167 M CB -0.356 31.580 32.600 -1.106 0.000 1.386 167 M HN 0.493 nan 8.290 nan 0.000 0.432 168 T N -3.210 111.055 114.554 -0.482 0.000 3.015 168 T HA 0.182 4.533 4.350 0.000 0.000 0.250 168 T C 0.573 175.125 174.700 -0.246 0.000 1.057 168 T CA -0.171 61.665 62.100 -0.440 0.000 1.066 168 T CB 0.001 68.295 68.868 -0.957 0.000 0.959 168 T HN 0.236 nan 8.240 nan 0.000 0.488 169 E N 1.137 121.225 120.200 -0.185 0.000 2.343 169 E HA 0.389 4.739 4.350 0.000 0.000 0.269 169 E C 0.584 177.156 176.600 -0.046 0.000 1.047 169 E CA -0.348 55.994 56.400 -0.096 0.000 0.874 169 E CB 1.734 31.392 29.700 -0.071 0.000 1.033 169 E HN 0.339 nan 8.360 nan 0.000 0.409 170 K N 1.340 121.725 120.400 -0.025 0.000 2.602 170 K HA -0.023 4.297 4.320 0.000 0.000 0.245 170 K C 0.260 176.843 176.600 -0.028 0.000 1.288 170 K CA 0.505 56.781 56.287 -0.018 0.000 0.782 170 K CB 0.412 32.913 32.500 0.002 0.000 1.694 170 K HN 0.448 nan 8.250 nan 0.000 0.384 171 D N 0.193 120.584 120.400 -0.014 0.000 2.500 171 D HA 0.130 4.770 4.640 0.000 0.000 0.217 171 D C -0.414 175.882 176.300 -0.007 0.000 1.159 171 D CA -0.126 53.863 54.000 -0.018 0.000 0.828 171 D CB 0.892 41.684 40.800 -0.013 0.000 1.039 171 D HN 0.009 nan 8.370 nan 0.000 0.512 172 V N 1.864 121.781 119.914 0.004 0.000 2.409 172 V HA 0.407 4.527 4.120 0.000 0.000 0.291 172 V C -2.421 173.685 176.094 0.020 0.000 1.020 172 V CA -1.809 60.501 62.300 0.017 0.000 0.848 172 V CB 1.927 33.769 31.823 0.031 0.000 0.990 172 V HN -0.128 nan 8.190 nan 0.000 0.430 173 P HA 0.254 nan 4.420 nan 0.000 0.265 173 P C -0.681 176.652 177.300 0.055 0.000 1.193 173 P CA 0.289 63.411 63.100 0.037 0.000 0.765 173 P CB 0.433 32.159 31.700 0.044 0.000 0.823 174 I N 2.504 123.110 120.570 0.060 0.000 2.406 174 I HA 0.282 4.452 4.170 0.000 0.000 0.290 174 I C 0.026 176.215 176.117 0.120 0.000 0.999 174 I CA -0.539 60.813 61.300 0.085 0.000 1.124 174 I CB 1.813 39.835 38.000 0.037 0.000 1.289 174 I HN 0.190 nan 8.210 nan 0.000 0.441 175 D N 8.805 129.274 120.400 0.116 0.000 2.460 175 D HA 0.306 4.946 4.640 0.000 0.000 0.232 175 D C -1.896 174.423 176.300 0.032 0.000 1.079 175 D CA -2.313 51.750 54.000 0.105 0.000 0.864 175 D CB 1.954 42.826 40.800 0.121 0.000 1.048 175 D HN 0.139 nan 8.370 nan 0.000 0.523 176 P HA -0.090 nan 4.420 nan 0.000 0.222 176 P C 1.259 178.492 177.300 -0.111 0.000 1.147 176 P CA 1.039 64.006 63.100 -0.222 0.000 0.790 176 P CB -0.001 31.457 31.700 -0.404 0.000 0.780 177 T N -4.853 109.628 114.554 -0.121 0.000 3.055 177 T HA 0.068 4.418 4.350 0.000 0.000 0.265 177 T C 1.677 176.403 174.700 0.042 0.000 1.111 177 T CA 0.999 63.074 62.100 -0.041 0.000 1.118 177 T CB -0.801 68.057 68.868 -0.017 0.000 0.909 177 T HN -0.060 nan 8.240 nan 0.000 0.501 178 S N 0.851 116.587 115.700 0.061 0.000 2.505 178 S HA 0.404 4.875 4.470 0.000 0.000 0.216 178 S C 0.964 175.614 174.600 0.083 0.000 1.018 178 S CA -0.491 57.751 58.200 0.071 0.000 0.911 178 S CB -0.212 63.027 63.200 0.066 0.000 0.818 178 S HN 0.770 nan 8.310 nan 0.000 0.497 179 I N 0.547 121.163 120.570 0.077 0.000 3.060 179 I HA 0.314 4.485 4.170 0.000 0.000 0.285 179 I C 0.270 176.407 176.117 0.034 0.000 1.190 179 I CA -0.510 60.805 61.300 0.025 0.000 1.363 179 I CB 0.417 38.389 38.000 -0.047 0.000 1.396 179 I HN -0.047 nan 8.210 nan 0.000 0.607 180 E N 1.905 122.088 120.200 -0.029 0.000 2.313 180 E HA 0.299 4.649 4.350 0.000 0.000 0.276 180 E C -1.698 174.820 176.600 -0.137 0.000 1.031 180 E CA -0.451 55.947 56.400 -0.003 0.000 0.857 180 E CB 0.831 30.520 29.700 -0.019 0.000 1.040 180 E HN 0.531 nan 8.360 nan 0.000 0.408 181 Y N 2.701 122.925 120.300 -0.127 0.000 2.409 181 Y HA 0.325 4.875 4.550 0.000 0.000 0.339 181 Y C -0.075 175.666 175.900 -0.265 0.000 1.033 181 Y CA -0.998 56.985 58.100 -0.195 0.000 1.094 181 Y CB 1.256 39.600 38.460 -0.194 0.000 1.210 181 Y HN 0.368 nan 8.280 nan 0.000 0.456 182 L N 2.392 123.427 121.223 -0.313 0.000 2.375 182 L HA 0.309 4.649 4.340 0.000 0.000 0.271 182 L C 0.713 177.297 176.870 -0.478 0.000 1.107 182 L CA 0.168 54.745 54.840 -0.439 0.000 0.806 182 L CB 0.933 42.584 42.059 -0.679 0.000 1.146 182 L HN 0.832 nan 8.230 nan 0.000 0.447 183 E N -0.328 119.686 120.200 -0.310 0.000 2.712 183 E HA 0.085 4.436 4.350 0.000 0.000 0.221 183 E C -0.155 176.366 176.600 -0.131 0.000 0.943 183 E CA -0.175 56.090 56.400 -0.225 0.000 1.259 183 E CB 0.335 29.953 29.700 -0.137 0.000 1.167 183 E HN 0.666 nan 8.360 nan 0.000 0.569 184 N N 1.145 119.775 118.700 -0.117 0.000 2.497 184 N HA 0.127 4.868 4.740 0.000 0.000 0.284 184 N C -1.325 174.172 175.510 -0.021 0.000 1.459 184 N CA 0.058 53.080 53.050 -0.046 0.000 0.899 184 N CB 1.681 40.149 38.487 -0.031 0.000 1.316 184 N HN 0.265 nan 8.380 nan 0.000 0.500 185 T N -2.390 112.150 114.554 -0.023 0.000 2.900 185 T HA 0.528 4.878 4.350 0.000 0.000 0.295 185 T C 0.068 174.898 174.700 0.217 0.000 1.044 185 T CA -0.828 61.313 62.100 0.069 0.000 0.995 185 T CB 1.560 70.458 68.868 0.050 0.000 1.072 185 T HN 0.004 nan 8.240 nan 0.000 0.473 186 S N 2.062 117.896 115.700 0.222 0.000 2.565 186 S HA 0.360 4.830 4.470 0.000 0.000 0.274 186 S C 0.876 175.674 174.600 0.330 0.000 1.309 186 S CA -0.842 57.522 58.200 0.274 0.000 1.043 186 S CB 0.398 63.704 63.200 0.177 0.000 0.939 186 S HN 0.680 nan 8.310 nan 0.000 0.504 187 F N 2.925 122.948 119.950 0.120 0.000 2.085 187 F HA -0.239 4.289 4.527 0.000 0.000 0.299 187 F C 2.451 178.252 175.800 0.002 0.000 1.096 187 F CA 2.267 60.206 58.000 -0.101 0.000 1.227 187 F CB -1.021 37.837 39.000 -0.238 0.000 0.983 187 F HN 0.818 nan 8.300 nan 0.000 0.482 188 A N -0.124 122.770 122.820 0.123 0.000 1.859 188 A HA -0.290 4.030 4.320 0.000 0.000 0.217 188 A C 2.170 179.729 177.584 -0.043 0.000 1.198 188 A CA 2.059 54.108 52.037 0.020 0.000 0.629 188 A CB -1.242 17.806 19.000 0.081 0.000 0.830 188 A HN 0.572 nan 8.150 nan 0.000 0.446 189 E N -1.656 118.564 120.200 0.033 0.000 2.055 189 E HA -0.338 4.012 4.350 0.000 0.000 0.209 189 E C 2.039 178.645 176.600 0.010 0.000 1.036 189 E CA 2.021 58.444 56.400 0.038 0.000 0.849 189 E CB -0.324 29.432 29.700 0.093 0.000 0.767 189 E HN 0.828 nan 8.360 nan 0.000 0.461 190 H N 0.036 119.062 119.070 -0.074 0.000 2.293 190 H HA -0.089 4.468 4.556 0.000 0.000 0.300 190 H C 2.008 177.185 175.328 -0.252 0.000 1.082 190 H CA 1.786 57.769 56.048 -0.109 0.000 1.308 190 H CB -0.331 29.443 29.762 0.019 0.000 1.375 190 H HN -0.024 nan 8.280 nan 0.000 0.495 191 V N 1.074 120.700 119.914 -0.479 0.000 2.332 191 V HA -0.254 3.866 4.120 0.000 0.000 0.248 191 V C 1.662 177.534 176.094 -0.370 0.000 1.055 191 V CA 1.964 63.924 62.300 -0.567 0.000 1.038 191 V CB -0.541 30.883 31.823 -0.665 0.000 0.651 191 V HN 0.529 nan 8.190 nan 0.000 0.450 192 N N 0.446 118.997 118.700 -0.248 0.000 2.635 192 N HA -0.089 4.651 4.740 0.000 0.000 0.191 192 N C 1.554 176.969 175.510 -0.158 0.000 1.155 192 N CA 1.387 54.343 53.050 -0.157 0.000 0.927 192 N CB -0.191 38.240 38.487 -0.092 0.000 0.976 192 N HN 0.762 nan 8.380 nan 0.000 0.448 193 T N -3.398 111.012 114.554 -0.240 0.000 3.040 193 T HA 0.274 4.624 4.350 0.000 0.000 0.266 193 T C 0.362 174.894 174.700 -0.281 0.000 1.005 193 T CA -0.315 61.656 62.100 -0.214 0.000 0.906 193 T CB 0.017 68.772 68.868 -0.188 0.000 1.082 193 T HN -0.084 nan 8.240 nan 0.000 0.531 194 L N 2.375 123.374 121.223 -0.373 0.000 2.292 194 L HA 0.455 4.795 4.340 0.000 0.000 0.284 194 L C 0.001 176.801 176.870 -0.117 0.000 1.065 194 L CA -0.966 53.600 54.840 -0.457 0.000 0.806 194 L CB 1.020 42.563 42.059 -0.860 0.000 1.175 194 L HN 0.124 nan 8.230 nan 0.000 0.431 195 D N 1.567 122.020 120.400 0.087 0.000 2.426 195 D HA -0.059 4.581 4.640 0.000 0.000 0.261 195 D C 1.244 177.680 176.300 0.228 0.000 1.245 195 D CA 0.131 54.229 54.000 0.164 0.000 0.917 195 D CB 0.962 41.866 40.800 0.174 0.000 1.123 195 D HN 0.558 nan 8.370 nan 0.000 0.508 196 S N 3.009 118.815 115.700 0.177 0.000 2.537 196 S HA -0.186 4.284 4.470 0.000 0.000 0.240 196 S C 1.048 175.729 174.600 0.136 0.000 0.981 196 S CA 0.690 58.984 58.200 0.157 0.000 0.948 196 S CB -0.271 63.013 63.200 0.140 0.000 0.759 196 S HN 0.568 nan 8.310 nan 0.000 0.531 197 H N 0.829 119.903 119.070 0.007 0.000 2.549 197 H HA 0.472 5.028 4.556 0.000 0.000 0.279 197 H C 0.107 175.394 175.328 -0.069 0.000 1.018 197 H CA -0.190 55.842 56.048 -0.027 0.000 1.175 197 H CB 0.293 30.042 29.762 -0.022 0.000 1.485 197 H HN 0.399 nan 8.280 nan 0.000 0.543 198 K N 0.757 121.158 120.400 0.002 0.000 2.281 198 K HA 0.314 4.634 4.320 0.000 0.000 0.242 198 K C -0.421 175.978 176.600 -0.336 0.000 0.971 198 K CA -1.080 55.072 56.287 -0.225 0.000 0.834 198 K CB 1.597 33.859 32.500 -0.396 0.000 1.181 198 K HN 0.062 nan 8.250 nan 0.000 0.435 199 N N 1.408 119.783 118.700 -0.541 0.000 2.518 199 N HA 0.265 5.005 4.740 0.000 0.000 0.283 199 N C -1.015 174.046 175.510 -0.748 0.000 1.119 199 N CA 0.006 52.675 53.050 -0.635 0.000 0.983 199 N CB 0.630 38.415 38.487 -1.169 0.000 1.139 199 N HN 0.378 nan 8.380 nan 0.000 0.465 200 Y N -0.691 119.547 120.300 -0.102 0.000 2.536 200 Y HA 0.518 5.068 4.550 0.000 0.000 0.347 200 Y C -0.022 176.084 175.900 0.344 0.000 1.000 200 Y CA -1.014 57.162 58.100 0.126 0.000 1.051 200 Y CB 1.937 40.445 38.460 0.080 0.000 1.259 200 Y HN 0.165 nan 8.280 nan 0.000 0.468 201 V N 2.981 123.210 119.914 0.524 0.000 2.735 201 V HA 0.754 4.874 4.120 0.000 0.000 0.310 201 V C -1.631 174.707 176.094 0.405 0.000 1.061 201 V CA -0.719 61.803 62.300 0.371 0.000 0.913 201 V CB 1.887 33.778 31.823 0.113 0.000 1.005 201 V HN 0.549 nan 8.190 nan 0.000 0.428 202 V N 7.690 127.808 119.914 0.340 0.000 2.384 202 V HA 0.494 4.614 4.120 0.000 0.000 0.287 202 V C 0.002 176.203 176.094 0.178 0.000 1.020 202 V CA -0.475 62.002 62.300 0.294 0.000 0.850 202 V CB 1.535 33.510 31.823 0.254 0.000 0.987 202 V HN 0.811 nan 8.190 nan 0.000 0.436 203 I N 5.843 126.469 120.570 0.093 0.000 2.325 203 I HA 0.468 4.638 4.170 0.000 0.000 0.291 203 I C -0.533 175.535 176.117 -0.081 0.000 1.019 203 I CA -0.114 61.127 61.300 -0.100 0.000 1.302 203 I CB 1.065 38.829 38.000 -0.393 0.000 1.401 203 I HN 0.398 nan 8.210 nan 0.000 0.485 204 V N 7.182 126.896 119.914 -0.333 0.000 2.398 204 V HA 0.339 4.459 4.120 0.000 0.000 0.286 204 V C -0.011 175.874 176.094 -0.349 0.000 1.026 204 V CA -0.700 61.367 62.300 -0.389 0.000 0.868 204 V CB 1.344 32.579 31.823 -0.980 0.000 0.982 204 V HN 0.702 nan 8.190 nan 0.000 0.443 205 N N 3.436 122.046 118.700 -0.150 0.000 2.699 205 N HA 0.143 4.884 4.740 0.000 0.000 0.232 205 N C -0.868 174.587 175.510 -0.091 0.000 1.027 205 N CA -0.307 52.638 53.050 -0.174 0.000 0.920 205 N CB 0.763 39.082 38.487 -0.281 0.000 1.148 205 N HN 0.667 nan 8.380 nan 0.000 0.509 206 D N 1.993 122.372 120.400 -0.035 0.000 2.441 206 D HA 0.255 4.895 4.640 0.000 0.000 0.221 206 D C 1.133 177.468 176.300 0.058 0.000 1.156 206 D CA -0.382 53.651 54.000 0.055 0.000 0.896 206 D CB 0.623 41.522 40.800 0.165 0.000 1.028 206 D HN 0.694 nan 8.370 nan 0.000 0.509 207 G N 3.457 112.272 108.800 0.026 0.000 2.598 207 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 207 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 207 G C 1.564 176.502 174.900 0.063 0.000 1.131 207 G CA 0.245 45.352 45.100 0.012 0.000 0.785 207 G HN 0.370 nan 8.290 nan 0.000 0.539 208 R N -0.403 120.165 120.500 0.114 0.000 2.062 208 R HA 0.131 4.471 4.340 0.000 0.000 0.229 208 R C 2.124 178.536 176.300 0.187 0.000 1.128 208 R CA 0.573 56.778 56.100 0.176 0.000 0.960 208 R CB -0.607 29.835 30.300 0.237 0.000 0.855 208 R HN 0.234 nan 8.270 nan 0.000 0.432 209 L N -0.439 120.882 121.223 0.163 0.000 2.313 209 L HA 0.228 4.568 4.340 0.000 0.000 0.214 209 L C 0.937 177.881 176.870 0.124 0.000 1.119 209 L CA 1.441 56.368 54.840 0.145 0.000 0.809 209 L CB -0.642 41.507 42.059 0.151 0.000 0.933 209 L HN 0.527 nan 8.230 nan 0.000 0.449 210 G N -0.439 108.422 108.800 0.101 0.000 2.298 210 G HA2 -0.322 3.638 3.960 0.000 0.000 0.287 210 G HA3 -0.322 3.638 3.960 0.000 0.000 0.287 210 G C -0.096 174.885 174.900 0.135 0.000 1.075 210 G CA 0.574 45.706 45.100 0.054 0.000 0.960 210 G HN 0.502 nan 8.290 nan 0.000 0.502 211 H N -0.696 118.389 119.070 0.025 0.000 2.947 211 H HA 0.578 5.135 4.556 0.000 0.000 0.354 211 H C -0.355 175.034 175.328 0.102 0.000 1.085 211 H CA -0.805 55.279 56.048 0.060 0.000 1.253 211 H CB 1.151 30.959 29.762 0.076 0.000 1.757 211 H HN 0.251 nan 8.280 nan 0.000 0.523 212 K N 4.770 125.018 120.400 -0.253 0.000 2.138 212 K HA 0.523 4.843 4.320 0.000 0.000 0.263 212 K C -1.012 175.333 176.600 -0.426 0.000 0.965 212 K CA -0.674 55.422 56.287 -0.318 0.000 0.868 212 K CB 1.638 34.004 32.500 -0.223 0.000 1.083 212 K HN 0.442 nan 8.250 nan 0.000 0.443 213 F N -0.889 118.818 119.950 -0.404 0.000 2.831 213 F HA 0.545 5.073 4.527 0.000 0.000 0.318 213 F C -1.731 173.992 175.800 -0.128 0.000 1.174 213 F CA -1.524 56.283 58.000 -0.322 0.000 0.918 213 F CB 0.924 39.695 39.000 -0.381 0.000 1.364 213 F HN 0.131 nan 8.300 nan 0.000 0.475 214 L N 2.385 123.676 121.223 0.114 0.000 2.346 214 L HA 0.611 4.951 4.340 0.000 0.000 0.274 214 L C -0.830 176.174 176.870 0.224 0.000 1.007 214 L CA -0.909 53.989 54.840 0.096 0.000 0.818 214 L CB 2.092 44.232 42.059 0.134 0.000 1.284 214 L HN 0.541 nan 8.230 nan 0.000 0.424 215 I N 1.856 122.534 120.570 0.180 0.000 2.330 215 I HA 0.210 4.380 4.170 0.000 0.000 0.289 215 I C -0.522 175.753 176.117 0.264 0.000 1.001 215 I CA -0.403 61.039 61.300 0.236 0.000 1.193 215 I CB 1.609 39.725 38.000 0.194 0.000 1.345 215 I HN 0.508 nan 8.210 nan 0.000 0.461 216 D N 7.634 128.210 120.400 0.294 0.000 2.249 216 D HA 0.374 5.014 4.640 0.000 0.000 0.246 216 D C -0.645 175.869 176.300 0.357 0.000 1.114 216 D CA -0.090 54.106 54.000 0.326 0.000 0.854 216 D CB 1.228 42.222 40.800 0.324 0.000 1.132 216 D HN 0.368 nan 8.370 nan 0.000 0.461 217 L N 5.880 127.313 121.223 0.350 0.000 2.502 217 L HA 0.337 4.678 4.340 0.000 0.000 0.247 217 L C -2.177 174.819 176.870 0.211 0.000 1.180 217 L CA -1.785 53.216 54.840 0.268 0.000 0.956 217 L CB 1.406 43.606 42.059 0.236 0.000 1.282 217 L HN 0.150 nan 8.230 nan 0.000 0.470 218 P HA -0.067 nan 4.420 nan 0.000 0.267 218 P C 0.103 177.396 177.300 -0.012 0.000 1.195 218 P CA 0.096 63.247 63.100 0.084 0.000 0.773 218 P CB 0.605 32.380 31.700 0.124 0.000 0.837 219 A N 0.968 123.720 122.820 -0.112 0.000 2.483 219 A HA 0.459 4.779 4.320 0.000 0.000 0.238 219 A C 0.279 177.785 177.584 -0.130 0.000 1.070 219 A CA 0.315 52.277 52.037 -0.126 0.000 0.770 219 A CB -0.722 18.173 19.000 -0.174 0.000 1.008 219 A HN 0.590 nan 8.150 nan 0.000 0.497 226 T N 0.699 115.227 114.554 -0.042 0.000 2.829 226 T HA 0.872 5.223 4.350 0.000 0.000 0.280 226 T C -0.568 174.053 174.700 -0.131 0.000 0.999 226 T CA -0.540 61.478 62.100 -0.137 0.000 0.983 226 T CB 1.873 70.645 68.868 -0.159 0.000 0.968 226 T HN 0.606 nan 8.240 nan 0.000 0.446 227 A N 2.601 125.279 122.820 -0.238 0.000 2.386 227 A HA 0.816 5.136 4.320 0.000 0.000 0.311 227 A C -1.631 175.771 177.584 -0.303 0.000 1.068 227 A CA -0.935 51.036 52.037 -0.109 0.000 0.743 227 A CB 1.011 20.032 19.000 0.036 0.000 1.258 227 A HN 0.847 nan 8.150 nan 0.000 0.429 228 Y N 0.976 121.369 120.300 0.155 0.000 2.545 228 Y HA 0.577 5.127 4.550 0.000 0.000 0.348 228 Y C 0.006 176.040 175.900 0.224 0.000 1.002 228 Y CA -1.010 57.194 58.100 0.173 0.000 1.039 228 Y CB 1.688 40.248 38.460 0.166 0.000 1.271 228 Y HN 0.439 nan 8.280 nan 0.000 0.467 229 I N 3.791 124.645 120.570 0.473 0.000 2.392 229 I HA 0.408 4.578 4.170 0.000 0.000 0.295 229 I C -0.419 176.013 176.117 0.525 0.000 0.985 229 I CA -0.733 60.834 61.300 0.446 0.000 1.221 229 I CB 1.242 39.494 38.000 0.420 0.000 1.366 229 I HN 0.508 nan 8.210 nan 0.000 0.467 230 I N 5.941 126.696 120.570 0.309 0.000 2.466 230 I HA 0.383 4.553 4.170 0.000 0.000 0.289 230 I C -0.507 175.632 176.117 0.038 0.000 1.026 230 I CA -0.444 60.998 61.300 0.237 0.000 1.078 230 I CB 1.917 40.049 38.000 0.221 0.000 1.249 230 I HN 0.640 nan 8.210 nan 0.000 0.429 231 Q N 4.381 124.100 119.800 -0.134 0.000 2.633 231 Q HA 0.717 5.057 4.340 0.000 0.000 0.289 231 Q C -1.592 174.334 176.000 -0.122 0.000 0.940 231 Q CA -0.972 54.722 55.803 -0.181 0.000 0.785 231 Q CB 2.208 30.728 28.738 -0.363 0.000 1.467 231 Q HN 0.610 nan 8.270 nan 0.000 0.401 232 S N 0.175 115.838 115.700 -0.061 0.000 2.667 232 S HA 0.834 5.304 4.470 0.000 0.000 0.292 232 S C -1.357 173.255 174.600 0.020 0.000 1.126 232 S CA -0.529 57.645 58.200 -0.043 0.000 0.881 232 S CB 2.289 65.427 63.200 -0.103 0.000 1.132 232 S HN 0.726 nan 8.310 nan 0.000 0.492 233 D N 0.016 120.408 120.400 -0.014 0.000 2.871 233 D HA 0.243 4.883 4.640 0.000 0.000 0.209 233 D C -0.163 176.114 176.300 -0.038 0.000 1.292 233 D CA -0.410 53.579 54.000 -0.018 0.000 0.869 233 D CB 1.613 42.348 40.800 -0.108 0.000 1.663 233 D HN 0.562 nan 8.370 nan 0.000 0.557 234 L N 2.303 123.505 121.223 -0.035 0.000 2.612 234 L HA 0.303 4.643 4.340 0.000 0.000 0.230 234 L C 1.412 178.263 176.870 -0.031 0.000 1.140 234 L CA 0.566 55.386 54.840 -0.033 0.000 0.896 234 L CB -0.714 41.326 42.059 -0.032 0.000 1.065 234 L HN 0.715 nan 8.230 nan 0.000 0.447 235 G N -0.149 108.623 108.800 -0.047 0.000 2.741 235 G HA2 -0.005 3.956 3.960 0.000 0.000 0.222 235 G HA3 -0.005 3.956 3.960 0.000 0.000 0.222 235 G C 0.608 175.486 174.900 -0.036 0.000 1.364 235 G CA -0.344 44.727 45.100 -0.048 0.000 0.866 235 G HN 0.530 nan 8.290 nan 0.000 0.555 236 G N -2.512 106.272 108.800 -0.028 0.000 2.254 236 G HA2 0.273 4.234 3.960 0.000 0.000 0.225 236 G HA3 0.273 4.234 3.960 0.000 0.000 0.225 236 G C 1.694 176.590 174.900 -0.007 0.000 1.003 236 G CA 1.130 46.222 45.100 -0.013 0.000 0.622 236 G HN 2.460 nan 8.290 nan 0.000 0.507 237 G N -0.460 108.327 108.800 -0.022 0.000 2.849 237 G HA2 0.685 4.645 3.960 0.000 0.000 0.174 237 G HA3 0.685 4.645 3.960 0.000 0.000 0.174 237 G C 1.434 176.320 174.900 -0.023 0.000 1.370 237 G CA 1.222 46.317 45.100 -0.008 0.000 1.040 237 G HN 1.226 nan 8.290 nan 0.000 0.582 238 A N -1.244 121.562 122.820 -0.024 0.000 2.014 238 A HA 0.340 4.661 4.320 0.000 0.000 0.218 238 A C 1.114 178.664 177.584 -0.056 0.000 1.163 238 A CA 0.606 52.628 52.037 -0.025 0.000 0.652 238 A CB -0.450 18.550 19.000 0.000 0.000 0.808 238 A HN 0.297 nan 8.150 nan 0.000 0.449 239 L N 0.461 121.618 121.223 -0.110 0.000 2.334 239 L HA 0.394 4.734 4.340 0.000 0.000 0.275 239 L C -2.366 174.439 176.870 -0.109 0.000 1.036 239 L CA -2.386 52.370 54.840 -0.139 0.000 0.807 239 L CB 1.452 43.348 42.059 -0.272 0.000 1.231 239 L HN 0.011 nan 8.230 nan 0.000 0.438 240 P HA 0.170 nan 4.420 nan 0.000 0.274 240 P C -0.814 176.457 177.300 -0.048 0.000 1.231 240 P CA -0.550 62.528 63.100 -0.038 0.000 0.790 240 P CB 0.681 32.380 31.700 -0.002 0.000 0.951 241 A N 1.763 124.565 122.820 -0.030 0.000 2.561 241 A HA 0.352 4.672 4.320 0.000 0.000 0.234 241 A C -0.087 177.500 177.584 0.005 0.000 1.055 241 A CA 0.317 52.340 52.037 -0.023 0.000 0.756 241 A CB -0.354 18.640 19.000 -0.011 0.000 0.986 241 A HN 0.461 nan 8.150 nan 0.000 0.505 242 V N 4.251 124.172 119.914 0.011 0.000 2.789 242 V HA 0.396 4.517 4.120 0.000 0.000 0.300 242 V C -0.228 175.905 176.094 0.065 0.000 1.184 242 V CA -0.746 61.594 62.300 0.067 0.000 0.930 242 V CB 1.787 33.688 31.823 0.130 0.000 1.041 242 V HN 1.088 nan 8.190 nan 0.000 0.430 243 R N 3.380 123.930 120.500 0.084 0.000 2.594 243 R HA 0.288 4.628 4.340 0.000 0.000 0.272 243 R C 1.003 177.383 176.300 0.134 0.000 1.074 243 R CA 0.288 56.433 56.100 0.074 0.000 1.105 243 R CB 1.484 31.829 30.300 0.074 0.000 1.008 243 R HN 0.656 nan 8.270 nan 0.000 0.472 244 V N 2.674 122.656 119.914 0.113 0.000 2.392 244 V HA -0.260 3.860 4.120 0.000 0.000 0.249 244 V C 1.306 177.551 176.094 0.252 0.000 1.059 244 V CA 2.122 64.538 62.300 0.195 0.000 1.051 244 V CB -0.211 31.722 31.823 0.183 0.000 0.658 244 V HN 0.740 nan 8.190 nan 0.000 0.455 245 E N 0.259 120.583 120.200 0.208 0.000 2.077 245 E HA -0.194 4.156 4.350 0.000 0.000 0.193 245 E C 1.952 178.644 176.600 0.152 0.000 0.989 245 E CA 1.809 58.316 56.400 0.177 0.000 0.800 245 E CB -0.301 29.486 29.700 0.145 0.000 0.746 245 E HN 0.674 nan 8.360 nan 0.000 0.452 246 D N -0.485 120.008 120.400 0.155 0.000 2.123 246 D HA -0.139 4.501 4.640 0.000 0.000 0.200 246 D C 1.564 177.950 176.300 0.143 0.000 0.976 246 D CA 0.535 54.611 54.000 0.125 0.000 0.831 246 D CB -0.482 40.388 40.800 0.117 0.000 0.974 246 D HN 0.291 nan 8.370 nan 0.000 0.469 247 W N 1.537 122.868 121.300 0.053 0.000 2.338 247 W HA -0.192 4.468 4.660 0.000 0.000 0.304 247 W C 1.552 178.110 176.519 0.065 0.000 1.212 247 W CA 0.716 58.094 57.345 0.055 0.000 1.264 247 W CB -0.096 29.401 29.460 0.062 0.000 1.142 247 W HN -0.117 nan 8.180 nan 0.000 0.512 248 I N 0.912 121.602 120.570 0.200 0.000 2.202 248 I HA -0.247 3.923 4.170 0.000 0.000 0.242 248 I C 2.815 178.928 176.117 -0.006 0.000 1.091 248 I CA 1.938 63.304 61.300 0.111 0.000 1.368 248 I CB -1.681 36.430 38.000 0.185 0.000 1.058 248 I HN -0.001 nan 8.210 nan 0.000 0.410 249 S N 0.561 116.269 115.700 0.014 0.000 2.383 249 S HA -0.122 4.348 4.470 0.000 0.000 0.227 249 S C 2.149 176.710 174.600 -0.064 0.000 1.026 249 S CA 0.850 59.044 58.200 -0.010 0.000 0.981 249 S CB 0.054 63.264 63.200 0.017 0.000 0.818 249 S HN 0.285 nan 8.310 nan 0.000 0.472 250 R N 0.528 120.959 120.500 -0.113 0.000 2.080 250 R HA 0.261 4.601 4.340 0.000 0.000 0.222 250 R C 1.480 177.617 176.300 -0.271 0.000 1.107 250 R CA 0.837 56.838 56.100 -0.166 0.000 0.980 250 R CB -0.242 29.963 30.300 -0.159 0.000 0.879 250 R HN 0.417 nan 8.270 nan 0.000 0.439 251 R N -0.763 119.452 120.500 -0.475 0.000 2.566 251 R HA 0.184 4.524 4.340 0.000 0.000 0.388 251 R C 1.546 177.604 176.300 -0.402 0.000 0.989 251 R CA 0.229 55.986 56.100 -0.573 0.000 1.164 251 R CB 1.011 30.664 30.300 -1.079 0.000 1.459 251 R HN 0.177 nan 8.270 nan 0.000 0.553 252 G N 0.717 109.371 108.800 -0.243 0.000 2.469 252 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 252 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 252 G C 1.053 175.935 174.900 -0.029 0.000 1.150 252 G CA 0.942 46.011 45.100 -0.052 0.000 0.763 252 G HN 0.183 nan 8.290 nan 0.000 0.561 253 S N 0.006 115.683 115.700 -0.039 0.000 2.664 253 S HA 0.190 4.660 4.470 0.000 0.000 0.245 253 S C -0.469 174.287 174.600 0.260 0.000 1.019 253 S CA -0.533 57.647 58.200 -0.034 0.000 0.996 253 S CB 0.535 63.689 63.200 -0.078 0.000 0.878 253 S HN 0.332 nan 8.310 nan 0.000 0.493 254 D N 3.892 124.422 120.400 0.216 0.000 2.411 254 D HA 0.299 4.939 4.640 0.000 0.000 0.225 254 D C -2.608 173.796 176.300 0.173 0.000 1.156 254 D CA -2.098 51.988 54.000 0.143 0.000 0.874 254 D CB 0.949 41.741 40.800 -0.014 0.000 1.034 254 D HN 0.081 nan 8.370 nan 0.000 0.502 255 P HA 0.104 nan 4.420 nan 0.000 0.271 255 P C -0.512 176.718 177.300 -0.116 0.000 1.218 255 P CA -0.553 62.391 63.100 -0.259 0.000 0.780 255 P CB 0.926 32.453 31.700 -0.288 0.000 0.901 256 V N -1.068 118.771 119.914 -0.126 0.000 2.919 256 V HA 0.592 4.712 4.120 0.000 0.000 0.316 256 V C 0.137 176.199 176.094 -0.053 0.000 1.077 256 V CA -1.072 61.200 62.300 -0.047 0.000 0.977 256 V CB 1.658 33.482 31.823 0.002 0.000 1.039 256 V HN 0.527 nan 8.190 nan 0.000 0.441 257 S N 2.043 117.726 115.700 -0.029 0.000 2.481 257 S HA 0.245 4.716 4.470 0.000 0.000 0.282 257 S C 0.942 175.539 174.600 -0.006 0.000 1.243 257 S CA -0.389 57.801 58.200 -0.016 0.000 1.078 257 S CB -0.400 62.797 63.200 -0.005 0.000 0.916 257 S HN 0.747 nan 8.310 nan 0.000 0.495 258 L N 3.877 125.116 121.223 0.026 0.000 2.349 258 L HA -0.110 4.230 4.340 0.000 0.000 0.220 258 L C 2.019 178.947 176.870 0.096 0.000 1.130 258 L CA 1.280 56.180 54.840 0.099 0.000 0.791 258 L CB -0.310 41.828 42.059 0.131 0.000 0.918 258 L HN 0.676 nan 8.230 nan 0.000 0.444 259 D N -0.269 120.162 120.400 0.051 0.000 2.149 259 D HA -0.149 4.491 4.640 0.000 0.000 0.206 259 D C 2.047 178.366 176.300 0.030 0.000 0.967 259 D CA 0.792 54.822 54.000 0.050 0.000 0.848 259 D CB 0.218 41.041 40.800 0.038 0.000 0.998 259 D HN 0.227 nan 8.370 nan 0.000 0.474 260 E N -0.256 119.948 120.200 0.007 0.000 2.160 260 E HA -0.167 4.183 4.350 0.000 0.000 0.195 260 E C 1.849 178.409 176.600 -0.067 0.000 0.991 260 E CA 0.370 56.763 56.400 -0.011 0.000 0.810 260 E CB 0.066 29.759 29.700 -0.012 0.000 0.742 260 E HN 0.240 nan 8.360 nan 0.000 0.466 261 L N 1.490 122.644 121.223 -0.116 0.000 2.056 261 L HA -0.165 4.175 4.340 0.000 0.000 0.207 261 L C 2.110 178.822 176.870 -0.263 0.000 1.078 261 L CA 1.575 56.234 54.840 -0.302 0.000 0.749 261 L CB -1.013 40.728 42.059 -0.530 0.000 0.901 261 L HN 0.112 nan 8.230 nan 0.000 0.433 262 N N -0.570 118.112 118.700 -0.030 0.000 2.104 262 N HA -0.216 4.524 4.740 0.000 0.000 0.190 262 N C 1.833 177.380 175.510 0.062 0.000 1.024 262 N CA 1.511 54.626 53.050 0.108 0.000 0.853 262 N CB 0.035 38.619 38.487 0.163 0.000 1.008 262 N HN 0.437 nan 8.380 nan 0.000 0.424 263 Q N -0.034 119.793 119.800 0.045 0.000 2.020 263 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 263 Q C 2.178 178.219 176.000 0.070 0.000 0.982 263 Q CA 1.064 56.919 55.803 0.087 0.000 0.838 263 Q CB -0.265 28.532 28.738 0.098 0.000 0.899 263 Q HN 0.413 nan 8.270 nan 0.000 0.423 264 L N 0.389 121.557 121.223 -0.091 0.000 1.971 264 L HA -0.183 4.157 4.340 0.000 0.000 0.215 264 L C 0.630 177.318 176.870 -0.303 0.000 1.072 264 L CA 0.968 55.567 54.840 -0.402 0.000 0.758 264 L CB -0.011 41.821 42.059 -0.378 0.000 0.889 264 L HN 0.242 nan 8.230 nan 0.000 0.433 265 L N 0.917 122.049 121.223 -0.151 0.000 2.727 265 L HA 0.166 4.506 4.340 0.000 0.000 0.237 265 L C 0.222 177.161 176.870 0.115 0.000 1.370 265 L CA 0.267 55.089 54.840 -0.030 0.000 1.248 265 L CB -1.179 40.810 42.059 -0.116 0.000 1.556 265 L HN 0.207 nan 8.230 nan 0.000 0.420 266 S N -3.065 112.711 115.700 0.126 0.000 2.570 266 S HA 0.691 5.161 4.470 0.000 0.000 0.286 266 S C 1.057 175.763 174.600 0.177 0.000 1.099 266 S CA -0.238 58.062 58.200 0.167 0.000 0.913 266 S CB 1.809 65.101 63.200 0.154 0.000 1.085 266 S HN 0.110 nan 8.310 nan 0.000 0.480 267 K N 0.841 121.329 120.400 0.147 0.000 2.103 267 K HA -0.152 4.168 4.320 0.000 0.000 0.207 267 K C 1.187 177.867 176.600 0.134 0.000 1.048 267 K CA 2.197 58.559 56.287 0.126 0.000 0.930 267 K CB -1.563 30.991 32.500 0.089 0.000 0.716 267 K HN 0.936 nan 8.250 nan 0.000 0.444 268 D N -1.455 119.024 120.400 0.131 0.000 2.349 268 D HA -0.006 4.634 4.640 0.000 0.000 0.224 268 D C 1.405 177.782 176.300 0.128 0.000 1.029 268 D CA -0.079 53.983 54.000 0.104 0.000 0.879 268 D CB -0.543 40.303 40.800 0.076 0.000 0.906 268 D HN 0.428 nan 8.370 nan 0.000 0.528 269 F N 2.724 122.699 119.950 0.040 0.000 2.120 269 F HA -0.262 4.265 4.527 0.000 0.000 0.300 269 F C 2.280 178.096 175.800 0.027 0.000 1.095 269 F CA 2.064 60.085 58.000 0.034 0.000 1.249 269 F CB -0.416 38.609 39.000 0.042 0.000 0.995 269 F HN 0.064 nan 8.300 nan 0.000 0.480 270 S N -0.463 115.264 115.700 0.045 0.000 2.440 270 S HA -0.200 4.270 4.470 0.000 0.000 0.238 270 S C 1.452 175.973 174.600 -0.131 0.000 1.010 270 S CA 1.235 59.400 58.200 -0.058 0.000 0.972 270 S CB -0.687 62.552 63.200 0.065 0.000 0.774 270 S HN 0.578 nan 8.310 nan 0.000 0.501 271 K N 0.399 120.742 120.400 -0.096 0.000 2.576 271 K HA 0.344 4.664 4.320 0.000 0.000 0.209 271 K C -0.381 176.155 176.600 -0.107 0.000 1.049 271 K CA -0.242 55.995 56.287 -0.082 0.000 1.140 271 K CB 0.236 32.717 32.500 -0.031 0.000 0.871 271 K HN 0.337 nan 8.250 nan 0.000 0.479 272 M N 1.362 120.845 119.600 -0.196 0.000 2.409 272 M HA 0.320 4.800 4.480 0.000 0.000 0.329 272 M C -2.436 173.760 176.300 -0.173 0.000 1.180 272 M CA -2.904 52.290 55.300 -0.178 0.000 1.053 272 M CB 0.579 33.044 32.600 -0.225 0.000 1.586 272 M HN -0.207 nan 8.290 nan 0.000 0.461 273 P HA 0.015 nan 4.420 nan 0.000 0.263 273 P C -0.108 177.130 177.300 -0.103 0.000 1.195 273 P CA 0.176 63.224 63.100 -0.088 0.000 0.762 273 P CB 0.277 31.944 31.700 -0.055 0.000 0.799 274 D N 2.588 122.929 120.400 -0.097 0.000 2.191 274 D HA -0.259 4.381 4.640 0.000 0.000 0.190 274 D C 1.370 177.625 176.300 -0.075 0.000 1.007 274 D CA 1.901 55.844 54.000 -0.095 0.000 0.865 274 D CB -0.571 40.183 40.800 -0.077 0.000 0.929 274 D HN 0.539 nan 8.370 nan 0.000 0.447 275 D N 0.608 120.974 120.400 -0.057 0.000 2.219 275 D HA -0.104 4.537 4.640 0.000 0.000 0.205 275 D C 1.979 178.264 176.300 -0.025 0.000 0.970 275 D CA 0.488 54.463 54.000 -0.041 0.000 0.851 275 D CB -0.513 40.268 40.800 -0.032 0.000 0.943 275 D HN 0.225 nan 8.370 nan 0.000 0.488 276 V N 0.760 120.656 119.914 -0.031 0.000 2.407 276 V HA -0.218 3.903 4.120 0.000 0.000 0.245 276 V C 2.759 178.869 176.094 0.027 0.000 1.041 276 V CA 1.492 63.791 62.300 -0.002 0.000 1.040 276 V CB -0.683 31.133 31.823 -0.011 0.000 0.671 276 V HN 0.149 nan 8.190 nan 0.000 0.455 277 Q N 0.066 119.832 119.800 -0.056 0.000 2.045 277 Q HA -0.248 4.092 4.340 0.000 0.000 0.206 277 Q C 2.339 178.407 176.000 0.113 0.000 0.991 277 Q CA 2.421 58.208 55.803 -0.027 0.000 0.851 277 Q CB -0.632 27.956 28.738 -0.250 0.000 0.911 277 Q HN 0.618 nan 8.270 nan 0.000 0.418 278 T N 0.725 115.296 114.554 0.028 0.000 2.720 278 T HA -0.218 4.132 4.350 0.000 0.000 0.268 278 T C 1.702 176.426 174.700 0.040 0.000 1.037 278 T CA 1.536 63.650 62.100 0.023 0.000 1.144 278 T CB -0.266 68.587 68.868 -0.026 0.000 0.864 278 T HN 0.292 nan 8.240 nan 0.000 0.444 279 R N 0.579 121.103 120.500 0.040 0.000 2.094 279 R HA -0.080 4.260 4.340 0.000 0.000 0.239 279 R C 2.393 178.728 176.300 0.058 0.000 1.137 279 R CA 1.479 57.605 56.100 0.043 0.000 0.943 279 R CB -0.489 29.834 30.300 0.039 0.000 0.850 279 R HN 0.367 nan 8.270 nan 0.000 0.433 280 L N 0.510 121.789 121.223 0.094 0.000 2.056 280 L HA -0.179 4.161 4.340 0.000 0.000 0.207 280 L C 2.516 179.407 176.870 0.034 0.000 1.078 280 L CA 1.025 55.911 54.840 0.077 0.000 0.749 280 L CB -0.392 41.750 42.059 0.138 0.000 0.901 280 L HN 0.275 nan 8.230 nan 0.000 0.433 281 L N -0.365 120.895 121.223 0.061 0.000 1.994 281 L HA -0.222 4.118 4.340 0.000 0.000 0.208 281 L C 2.904 179.772 176.870 -0.005 0.000 1.071 281 L CA 1.416 56.259 54.840 0.006 0.000 0.745 281 L CB -0.753 41.330 42.059 0.039 0.000 0.892 281 L HN 0.263 nan 8.230 nan 0.000 0.431 282 A N -1.052 121.783 122.820 0.024 0.000 1.902 282 A HA -0.239 4.081 4.320 0.000 0.000 0.217 282 A C 2.519 180.138 177.584 0.059 0.000 1.181 282 A CA 2.049 54.111 52.037 0.042 0.000 0.623 282 A CB -0.717 18.311 19.000 0.046 0.000 0.818 282 A HN 0.401 nan 8.150 nan 0.000 0.443 283 S N -0.290 115.437 115.700 0.045 0.000 2.351 283 S HA -0.159 4.312 4.470 0.000 0.000 0.220 283 S C 1.865 176.505 174.600 0.066 0.000 1.035 283 S CA 1.794 60.022 58.200 0.046 0.000 1.031 283 S CB -0.466 62.753 63.200 0.031 0.000 0.928 283 S HN 0.494 nan 8.310 nan 0.000 0.433 284 I N 0.247 120.838 120.570 0.034 0.000 2.406 284 I HA 0.026 4.196 4.170 0.000 0.000 0.249 284 I C 1.485 177.669 176.117 0.111 0.000 1.122 284 I CA 0.927 62.247 61.300 0.033 0.000 1.431 284 I CB -0.044 37.903 38.000 -0.089 0.000 1.087 284 I HN 0.262 nan 8.210 nan 0.000 0.424 285 L N -0.671 120.571 121.223 0.032 0.000 2.966 285 L HA 0.246 4.586 4.340 0.000 0.000 0.262 285 L C 0.499 177.392 176.870 0.038 0.000 1.165 285 L CA 0.001 54.761 54.840 -0.134 0.000 0.978 285 L CB 0.463 42.312 42.059 -0.350 0.000 1.337 285 L HN 0.148 nan 8.230 nan 0.000 0.563 286 Q N 1.119 121.073 119.800 0.256 0.000 2.316 286 Q HA 0.290 4.630 4.340 0.000 0.000 0.264 286 Q C 0.911 177.125 176.000 0.356 0.000 0.987 286 Q CA -0.294 55.670 55.803 0.268 0.000 0.852 286 Q CB 2.774 31.581 28.738 0.114 0.000 1.287 286 Q HN 0.326 nan 8.270 nan 0.000 0.448 287 I N 0.685 121.463 120.570 0.347 0.000 2.208 287 I HA -0.223 3.948 4.170 0.000 0.000 0.245 287 I C 0.799 176.916 176.117 0.000 0.000 1.097 287 I CA 1.372 62.737 61.300 0.108 0.000 1.363 287 I CB -0.101 37.957 38.000 0.097 0.000 1.051 287 I HN 0.408 nan 8.210 nan 0.000 0.413 288 D N 1.219 121.645 120.400 0.044 0.000 2.339 288 D HA 0.030 4.671 4.640 0.000 0.000 0.217 288 D C 0.459 176.777 176.300 0.030 0.000 1.050 288 D CA 0.091 54.103 54.000 0.019 0.000 0.856 288 D CB 0.121 40.937 40.800 0.025 0.000 0.922 288 D HN 0.387 nan 8.370 nan 0.000 0.518 289 K N 1.037 121.470 120.400 0.054 0.000 3.088 289 K HA -0.174 4.146 4.320 0.000 0.000 0.273 289 K C -0.301 176.336 176.600 0.061 0.000 1.111 289 K CA 0.480 56.803 56.287 0.059 0.000 0.803 289 K CB -0.992 31.530 32.500 0.037 0.000 1.226 289 K HN 0.104 nan 8.250 nan 0.000 0.485 290 D N 0.265 120.706 120.400 0.068 0.000 2.336 290 D HA 0.118 4.758 4.640 0.000 0.000 0.249 290 D C -1.499 174.862 176.300 0.101 0.000 1.213 290 D CA -2.486 51.566 54.000 0.085 0.000 0.870 290 D CB 1.201 42.046 40.800 0.074 0.000 1.076 290 D HN -0.080 nan 8.370 nan 0.000 0.483 291 P HA -0.088 nan 4.420 nan 0.000 0.220 291 P C 0.525 177.833 177.300 0.013 0.000 1.148 291 P CA 0.993 64.127 63.100 0.057 0.000 0.803 291 P CB 0.173 31.897 31.700 0.039 0.000 0.782 292 H N -1.004 118.071 119.070 0.009 0.000 2.559 292 H HA 0.064 4.621 4.556 0.000 0.000 0.273 292 H C 1.423 176.754 175.328 0.005 0.000 1.000 292 H CA 0.879 56.930 56.048 0.005 0.000 1.195 292 H CB -0.101 29.664 29.762 0.005 0.000 1.368 292 H HN -0.071 nan 8.280 nan 0.000 0.592 293 K N 0.327 120.788 120.400 0.102 0.000 2.374 293 K HA 0.186 4.506 4.320 0.000 0.000 0.196 293 K C -0.223 176.391 176.600 0.022 0.000 1.023 293 K CA 0.073 56.394 56.287 0.057 0.000 1.103 293 K CB 0.777 33.311 32.500 0.056 0.000 0.848 293 K HN 0.041 nan 8.250 nan 0.000 0.528 294 V N 1.650 121.569 119.914 0.009 0.000 2.547 294 V HA 0.217 4.337 4.120 0.000 0.000 0.299 294 V C -0.672 175.408 176.094 -0.023 0.000 1.040 294 V CA -0.969 61.324 62.300 -0.011 0.000 0.913 294 V CB 1.998 33.816 31.823 -0.008 0.000 0.992 294 V HN 0.045 nan 8.190 nan 0.000 0.449 295 D N 2.895 123.281 120.400 -0.022 0.000 2.375 295 D HA 0.292 4.932 4.640 0.000 0.000 0.259 295 D C 0.554 176.842 176.300 -0.021 0.000 1.235 295 D CA -0.545 53.440 54.000 -0.025 0.000 0.924 295 D CB 1.126 41.914 40.800 -0.021 0.000 1.143 295 D HN 0.330 nan 8.370 nan 0.000 0.529 296 I N 1.106 121.662 120.570 -0.023 0.000 2.916 296 I HA 0.036 4.206 4.170 0.000 0.000 0.267 296 I C 1.739 177.838 176.117 -0.030 0.000 1.263 296 I CA 0.613 61.903 61.300 -0.016 0.000 1.471 296 I CB -0.444 37.539 38.000 -0.027 0.000 1.089 296 I HN 0.057 nan 8.210 nan 0.000 0.468 297 K N 1.781 122.157 120.400 -0.039 0.000 2.211 297 K HA -0.093 4.227 4.320 0.000 0.000 0.204 297 K C 1.734 178.297 176.600 -0.063 0.000 1.047 297 K CA 1.351 57.607 56.287 -0.052 0.000 0.935 297 K CB -0.297 32.176 32.500 -0.046 0.000 0.728 297 K HN 0.454 nan 8.250 nan 0.000 0.452 298 K N 0.081 120.459 120.400 -0.037 0.000 2.444 298 K HA 0.104 4.425 4.320 0.000 0.000 0.193 298 K C -0.077 176.529 176.600 0.011 0.000 1.024 298 K CA -0.077 56.196 56.287 -0.023 0.000 1.077 298 K CB 0.101 32.606 32.500 0.008 0.000 0.833 298 K HN 0.072 nan 8.250 nan 0.000 0.517 299 L N 1.529 122.756 121.223 0.006 0.000 2.456 299 L HA 0.001 4.341 4.340 0.000 0.000 0.272 299 L C -0.026 176.845 176.870 0.001 0.000 1.189 299 L CA 0.049 54.928 54.840 0.066 0.000 0.846 299 L CB 0.143 42.238 42.059 0.061 0.000 1.111 299 L HN 0.139 nan 8.230 nan 0.000 0.475 300 H N 3.482 122.575 119.070 0.040 0.000 2.685 300 H HA 0.209 4.765 4.556 0.000 0.000 0.286 300 H C 0.662 176.013 175.328 0.038 0.000 1.102 300 H CA -0.250 55.815 56.048 0.029 0.000 1.254 300 H CB 0.836 30.613 29.762 0.025 0.000 1.397 300 H HN 0.467 nan 8.280 nan 0.000 0.473 301 L N 1.265 122.524 121.223 0.059 0.000 2.362 301 L HA -0.076 4.264 4.340 0.000 0.000 0.219 301 L C 0.682 177.589 176.870 0.061 0.000 1.134 301 L CA 1.007 55.873 54.840 0.044 0.000 0.807 301 L CB 0.166 42.218 42.059 -0.013 0.000 0.927 301 L HN 0.572 nan 8.230 nan 0.000 0.447 302 D N 0.026 120.472 120.400 0.075 0.000 2.424 302 D HA 0.138 4.778 4.640 0.000 0.000 0.220 302 D C 0.959 177.303 176.300 0.073 0.000 1.150 302 D CA 0.132 54.170 54.000 0.064 0.000 0.831 302 D CB 0.388 41.217 40.800 0.048 0.000 0.981 302 D HN 0.141 nan 8.370 nan 0.000 0.500 303 G N 0.587 109.448 108.800 0.100 0.000 2.527 303 G HA2 0.167 4.128 3.960 0.000 0.000 0.248 303 G HA3 0.167 4.128 3.960 0.000 0.000 0.248 303 G C 0.076 175.010 174.900 0.058 0.000 1.231 303 G CA -0.326 44.820 45.100 0.076 0.000 0.838 303 G HN -0.035 nan 8.290 nan 0.000 0.570 304 K N -0.231 120.183 120.400 0.023 0.000 2.098 304 K HA 0.503 4.823 4.320 0.000 0.000 0.261 304 K C -0.930 175.678 176.600 0.014 0.000 0.987 304 K CA -0.742 55.551 56.287 0.010 0.000 0.916 304 K CB 1.099 33.584 32.500 -0.025 0.000 1.039 304 K HN 0.259 nan 8.250 nan 0.000 0.455 305 L N 3.357 124.594 121.223 0.023 0.000 2.322 305 L HA 0.503 4.844 4.340 0.000 0.000 0.281 305 L C -1.273 175.593 176.870 -0.006 0.000 1.014 305 L CA -0.027 54.839 54.840 0.043 0.000 0.815 305 L CB 1.382 43.505 42.059 0.107 0.000 1.247 305 L HN 0.628 nan 8.230 nan 0.000 0.421 306 R N 4.821 125.315 120.500 -0.010 0.000 2.584 306 R HA 0.726 5.066 4.340 0.000 0.000 0.276 306 R C -1.663 174.700 176.300 0.105 0.000 1.046 306 R CA -0.498 55.557 56.100 -0.074 0.000 0.906 306 R CB 1.956 32.159 30.300 -0.162 0.000 1.215 306 R HN 0.612 nan 8.270 nan 0.000 0.449 307 F N -0.387 119.645 119.950 0.137 0.000 2.645 307 F HA 0.925 5.452 4.527 0.000 0.000 0.310 307 F C -1.491 174.282 175.800 -0.045 0.000 1.102 307 F CA -1.397 56.668 58.000 0.108 0.000 0.952 307 F CB 1.774 40.785 39.000 0.018 0.000 1.326 307 F HN 0.516 nan 8.300 nan 0.000 0.456 308 A N 1.537 124.382 122.820 0.040 0.000 2.408 308 A HA 0.726 5.046 4.320 0.000 0.000 0.295 308 A C -0.787 176.858 177.584 0.101 0.000 1.040 308 A CA -0.276 51.640 52.037 -0.201 0.000 0.707 308 A CB 1.084 19.583 19.000 -0.834 0.000 1.235 308 A HN 1.378 nan 8.150 nan 0.000 0.418 309 S N 1.743 117.580 115.700 0.229 0.000 2.617 309 S HA 0.774 5.244 4.470 0.000 0.000 0.283 309 S C -0.488 174.370 174.600 0.430 0.000 1.189 309 S CA -0.456 57.973 58.200 0.383 0.000 1.036 309 S CB 1.196 64.647 63.200 0.417 0.000 1.014 309 S HN 0.889 nan 8.310 nan 0.000 0.522 310 H N 1.182 120.499 119.070 0.413 0.000 2.966 310 H HA 0.261 4.817 4.556 0.000 0.000 0.347 310 H C -0.714 174.782 175.328 0.280 0.000 1.048 310 H CA -0.415 55.823 56.048 0.316 0.000 1.295 310 H CB 1.668 31.555 29.762 0.209 0.000 1.744 310 H HN 1.019 nan 8.280 nan 0.000 0.513 311 E N 3.813 124.142 120.200 0.215 0.000 2.422 311 E HA 0.274 4.624 4.350 0.000 0.000 0.260 311 E C -0.950 175.728 176.600 0.130 0.000 1.108 311 E CA -0.212 56.080 56.400 -0.180 0.000 0.943 311 E CB 0.860 30.328 29.700 -0.386 0.000 0.961 311 E HN 0.483 nan 8.360 nan 0.000 0.443 312 Y N -1.263 118.955 120.300 -0.137 0.000 2.597 312 Y HA 0.448 4.999 4.550 0.000 0.000 0.340 312 Y C -1.694 174.188 175.900 -0.031 0.000 1.097 312 Y CA -1.729 56.333 58.100 -0.062 0.000 1.037 312 Y CB 1.372 39.773 38.460 -0.099 0.000 1.305 312 Y HN 0.588 nan 8.280 nan 0.000 0.463 313 D N 1.811 122.329 120.400 0.196 0.000 2.274 313 D HA 0.191 4.831 4.640 0.000 0.000 0.239 313 D C 0.212 176.719 176.300 0.346 0.000 1.104 313 D CA -0.559 53.532 54.000 0.151 0.000 0.840 313 D CB 0.731 41.594 40.800 0.105 0.000 1.100 313 D HN 0.549 nan 8.370 nan 0.000 0.477 314 F N 4.159 124.214 119.950 0.175 0.000 2.134 314 F HA -0.085 4.442 4.527 0.000 0.000 0.299 314 F C 1.929 177.865 175.800 0.226 0.000 1.097 314 F CA 1.410 59.599 58.000 0.315 0.000 1.264 314 F CB 0.121 39.227 39.000 0.177 0.000 1.001 314 F HN 0.401 nan 8.300 nan 0.000 0.479 315 R N -0.352 120.224 120.500 0.126 0.000 2.081 315 R HA -0.223 4.117 4.340 0.000 0.000 0.235 315 R C 2.216 178.475 176.300 -0.069 0.000 1.131 315 R CA 1.631 57.719 56.100 -0.021 0.000 0.960 315 R CB -0.690 29.650 30.300 0.066 0.000 0.856 315 R HN 0.314 nan 8.270 nan 0.000 0.436 316 Q N 0.502 120.315 119.800 0.021 0.000 2.084 316 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 316 Q C 1.733 177.742 176.000 0.015 0.000 0.978 316 Q CA 1.566 57.379 55.803 0.018 0.000 0.844 316 Q CB -0.369 28.401 28.738 0.053 0.000 0.898 316 Q HN 0.305 nan 8.270 nan 0.000 0.426 317 F N 0.842 120.716 119.950 -0.126 0.000 2.134 317 F HA -0.182 4.345 4.527 0.000 0.000 0.299 317 F C 1.791 177.442 175.800 -0.249 0.000 1.097 317 F CA 1.974 59.851 58.000 -0.205 0.000 1.264 317 F CB -0.653 38.197 39.000 -0.249 0.000 1.001 317 F HN 0.180 nan 8.300 nan 0.000 0.479 318 Q N 0.292 119.667 119.800 -0.707 0.000 2.030 318 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 318 Q C 2.383 178.164 176.000 -0.365 0.000 0.986 318 Q CA 2.056 57.436 55.803 -0.704 0.000 0.843 318 Q CB -0.379 28.015 28.738 -0.574 0.000 0.904 318 Q HN 0.465 nan 8.270 nan 0.000 0.420 319 R N 0.492 120.863 120.500 -0.215 0.000 2.096 319 R HA -0.157 4.183 4.340 0.000 0.000 0.240 319 R C 2.043 178.301 176.300 -0.070 0.000 1.139 319 R CA 1.562 57.598 56.100 -0.107 0.000 0.952 319 R CB -0.366 29.895 30.300 -0.064 0.000 0.854 319 R HN 0.302 nan 8.270 nan 0.000 0.436 320 N N 0.652 119.309 118.700 -0.072 0.000 2.058 320 N HA -0.142 4.598 4.740 0.000 0.000 0.191 320 N C 1.747 177.252 175.510 -0.008 0.000 1.037 320 N CA 1.638 54.678 53.050 -0.016 0.000 0.848 320 N CB -0.583 37.914 38.487 0.016 0.000 1.021 320 N HN 0.235 nan 8.380 nan 0.000 0.422 321 A N 1.152 123.900 122.820 -0.121 0.000 1.917 321 A HA -0.228 4.092 4.320 0.000 0.000 0.219 321 A C 2.176 179.689 177.584 -0.119 0.000 1.182 321 A CA 1.655 53.598 52.037 -0.156 0.000 0.633 321 A CB -0.728 18.033 19.000 -0.398 0.000 0.819 321 A HN 0.401 nan 8.150 nan 0.000 0.448 322 Q N -2.246 117.477 119.800 -0.128 0.000 2.084 322 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 322 Q C 2.003 177.981 176.000 -0.038 0.000 0.978 322 Q CA 1.755 57.503 55.803 -0.091 0.000 0.844 322 Q CB -0.361 28.323 28.738 -0.090 0.000 0.898 322 Q HN 0.861 nan 8.270 nan 0.000 0.426 323 Y N 0.678 120.920 120.300 -0.097 0.000 2.114 323 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 323 Y C 2.042 177.896 175.900 -0.076 0.000 1.143 323 Y CA 1.463 59.519 58.100 -0.074 0.000 1.135 323 Y CB -0.299 38.123 38.460 -0.064 0.000 0.980 323 Y HN -0.150 nan 8.280 nan 0.000 0.499 324 V N 0.685 120.603 119.914 0.007 0.000 2.261 324 V HA -0.347 3.773 4.120 0.000 0.000 0.246 324 V C 2.703 178.688 176.094 -0.181 0.000 1.047 324 V CA 2.030 64.270 62.300 -0.100 0.000 1.015 324 V CB -1.654 30.141 31.823 -0.046 0.000 0.642 324 V HN 0.587 nan 8.190 nan 0.000 0.446 325 A N 0.361 123.099 122.820 -0.137 0.000 2.024 325 A HA -0.085 4.236 4.320 0.000 0.000 0.220 325 A C 2.214 179.713 177.584 -0.142 0.000 1.164 325 A CA 1.737 53.700 52.037 -0.124 0.000 0.643 325 A CB -0.913 18.027 19.000 -0.099 0.000 0.806 325 A HN 0.590 nan 8.150 nan 0.000 0.451 326 G N -1.022 107.665 108.800 -0.188 0.000 2.920 326 G HA2 0.316 4.276 3.960 0.000 0.000 0.208 326 G HA3 0.316 4.276 3.960 0.000 0.000 0.208 326 G C 0.665 175.432 174.900 -0.221 0.000 1.159 326 G CA -0.183 44.805 45.100 -0.187 0.000 0.784 326 G HN 0.404 nan 8.290 nan 0.000 0.535 327 L N 0.000 121.066 121.223 -0.261 0.000 2.949 327 L HA 0.000 4.340 4.340 0.000 0.000 0.249 327 L CA 0.000 54.701 54.840 -0.232 0.000 0.813 327 L CB 0.000 41.908 42.059 -0.251 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502