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 3kv9_1_A DATA FIRST_RESID 114 DATA SEQUENCE PVQAGTRTFI KELRSRVFPS ADEIIIKMHG SQLTQRYLEK HGFDVPIMVP DATA SEQUENCE KLDDLGLRLP SPTFSVMDVE RYVGGDKVID VIDVARQADS KMTLHNYVKY DATA SEQUENCE FMNPNRPKVL NVISLEFSDT KMSELVEVPD IAKKLSWVEN YWPDDSVFPK DATA SEQUENCE PFVQKYCLMG VQDSYTDFHI DFGGTSVWYH VLWGEKIFYL IKPTDENLAR DATA SEQUENCE YESWSSSVTQ SEVFFGDKVD KCYKCVVKQG HTLFVPTGWI HAVLTSQDCM DATA SEQUENCE AFGGNFLHNL NIGMQLRCYE MEKRLKTPDL FKFPFFEAIC WFVAKNLLET DATA SEQUENCE LKELREDGFQ PQTYLVQGVK ALHTALKLWM KKELVSEHAF EIPDNVRPGH DATA SEQUENCE LIKELSKVIR AIEEEN 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 114 P HA 0.000 nan 4.420 nan 0.000 0.216 114 P C 0.000 177.337 177.300 0.062 0.000 1.155 114 P CA 0.000 63.130 63.100 0.050 0.000 0.800 114 P CB 0.000 31.728 31.700 0.047 0.000 0.726 115 V N 2.613 122.582 119.914 0.092 0.000 2.385 115 V HA 0.285 4.406 4.120 0.001 0.000 0.269 115 V C 0.193 176.378 176.094 0.152 0.000 1.043 115 V CA -0.438 61.938 62.300 0.127 0.000 0.906 115 V CB 1.033 32.949 31.823 0.155 0.000 0.995 115 V HN 0.440 nan 8.190 nan 0.000 0.467 116 Q N 3.047 122.901 119.800 0.090 0.000 2.267 116 Q HA 0.514 4.854 4.340 0.001 0.000 0.255 116 Q C 0.339 176.258 176.000 -0.135 0.000 0.923 116 Q CA -0.259 55.552 55.803 0.013 0.000 0.925 116 Q CB 1.854 30.587 28.738 -0.008 0.000 1.195 116 Q HN 0.880 nan 8.270 nan 0.000 0.417 117 A N 1.215 123.847 122.820 -0.314 0.000 2.540 117 A HA 0.393 4.714 4.320 0.001 0.000 0.239 117 A C 1.250 178.451 177.584 -0.638 0.000 1.061 117 A CA 1.009 52.460 52.037 -0.977 0.000 0.758 117 A CB -0.312 18.412 19.000 -0.460 0.000 0.991 117 A HN 0.993 nan 8.150 nan 0.000 0.502 118 G N 1.293 109.589 108.800 -0.839 0.000 2.268 118 G HA2 -0.202 3.759 3.960 0.001 0.000 0.240 118 G HA3 -0.202 3.759 3.960 0.001 0.000 0.240 118 G C 0.747 175.625 174.900 -0.036 0.000 1.010 118 G CA 1.005 45.988 45.100 -0.194 0.000 0.618 118 G HN 2.136 nan 8.290 nan 0.000 0.516 119 T N -1.426 113.113 114.554 -0.025 0.000 2.828 119 T HA 0.558 4.909 4.350 0.001 0.000 0.290 119 T C 1.316 176.077 174.700 0.102 0.000 1.019 119 T CA 0.672 62.802 62.100 0.050 0.000 1.031 119 T CB 1.803 70.699 68.868 0.046 0.000 1.001 119 T HN 0.462 nan 8.240 nan 0.000 0.531 120 R N 0.675 121.217 120.500 0.071 0.000 2.119 120 R HA -0.119 4.222 4.340 0.001 0.000 0.246 120 R C 2.293 178.624 176.300 0.051 0.000 1.146 120 R CA 2.493 58.629 56.100 0.058 0.000 0.962 120 R CB -1.414 28.909 30.300 0.038 0.000 0.863 120 R HN 0.844 nan 8.270 nan 0.000 0.442 121 T N 0.087 114.675 114.554 0.056 0.000 2.777 121 T HA -0.110 4.241 4.350 0.001 0.000 0.266 121 T C 1.336 176.054 174.700 0.031 0.000 1.040 121 T CA 1.391 63.511 62.100 0.034 0.000 1.141 121 T CB -0.407 68.484 68.868 0.039 0.000 0.868 121 T HN 0.313 nan 8.240 nan 0.000 0.444 122 F N 1.450 121.351 119.950 -0.081 0.000 2.134 122 F HA -0.076 4.452 4.527 0.001 0.000 0.299 122 F C 1.738 177.429 175.800 -0.181 0.000 1.097 122 F CA 0.968 58.887 58.000 -0.134 0.000 1.264 122 F CB -0.264 38.652 39.000 -0.139 0.000 1.001 122 F HN 0.020 nan 8.300 nan 0.000 0.479 123 I N 0.798 121.391 120.570 0.039 0.000 2.493 123 I HA -0.210 3.961 4.170 0.001 0.000 0.254 123 I C 2.374 178.425 176.117 -0.109 0.000 1.160 123 I CA 1.182 62.454 61.300 -0.046 0.000 1.445 123 I CB -0.899 37.142 38.000 0.068 0.000 1.086 123 I HN 0.128 nan 8.210 nan 0.000 0.433 124 K N 0.692 121.037 120.400 -0.091 0.000 2.057 124 K HA -0.187 4.134 4.320 0.001 0.000 0.206 124 K C 1.951 178.461 176.600 -0.150 0.000 1.050 124 K CA 1.460 57.695 56.287 -0.087 0.000 0.935 124 K CB 0.006 32.470 32.500 -0.060 0.000 0.715 124 K HN 0.339 nan 8.250 nan 0.000 0.439 125 E N 0.597 120.652 120.200 -0.240 0.000 2.028 125 E HA -0.206 4.145 4.350 0.001 0.000 0.191 125 E C 2.044 178.426 176.600 -0.363 0.000 0.988 125 E CA 1.076 57.287 56.400 -0.314 0.000 0.799 125 E CB -0.156 29.299 29.700 -0.407 0.000 0.755 125 E HN 0.151 nan 8.360 nan 0.000 0.447 126 L N 1.494 122.413 121.223 -0.507 0.000 2.021 126 L HA -0.237 4.104 4.340 0.001 0.000 0.215 126 L C 2.108 178.944 176.870 -0.058 0.000 1.074 126 L CA 1.833 56.439 54.840 -0.389 0.000 0.760 126 L CB -0.216 41.535 42.059 -0.513 0.000 0.889 126 L HN -0.040 nan 8.230 nan 0.000 0.433 127 R N -1.192 119.277 120.500 -0.052 0.000 2.280 127 R HA -0.036 4.305 4.340 0.001 0.000 0.207 127 R C 2.109 178.424 176.300 0.024 0.000 1.043 127 R CA 1.016 57.142 56.100 0.043 0.000 1.006 127 R CB -0.183 30.134 30.300 0.029 0.000 0.885 127 R HN 0.653 nan 8.270 nan 0.000 0.467 128 S N -0.367 115.303 115.700 -0.050 0.000 2.492 128 S HA 0.113 4.584 4.470 0.001 0.000 0.218 128 S C 0.695 175.230 174.600 -0.107 0.000 1.016 128 S CA -0.428 57.733 58.200 -0.066 0.000 0.916 128 S CB 0.268 63.413 63.200 -0.091 0.000 0.791 128 S HN 0.075 nan 8.310 nan 0.000 0.513 129 R N 1.275 121.659 120.500 -0.192 0.000 2.491 129 R HA 0.385 4.726 4.340 0.001 0.000 0.283 129 R C -0.940 175.195 176.300 -0.276 0.000 1.072 129 R CA -0.210 55.650 56.100 -0.400 0.000 1.048 129 R CB 0.709 30.476 30.300 -0.889 0.000 0.983 129 R HN 0.096 nan 8.270 nan 0.000 0.450 130 V N 5.404 125.177 119.914 -0.235 0.000 2.192 130 V HA 0.153 4.274 4.120 0.001 0.000 0.264 130 V C -0.152 175.943 176.094 0.002 0.000 1.155 130 V CA -0.447 61.842 62.300 -0.018 0.000 1.005 130 V CB -0.908 30.914 31.823 -0.001 0.000 1.201 130 V HN 0.498 nan 8.190 nan 0.000 0.468 131 F N 3.887 123.897 119.950 0.101 0.000 2.532 131 F HA 0.296 4.824 4.527 0.002 0.000 0.323 131 F C -1.096 174.770 175.800 0.109 0.000 1.234 131 F CA -2.018 56.050 58.000 0.114 0.000 1.323 131 F CB -0.502 38.624 39.000 0.209 0.000 1.183 131 F HN 0.231 nan 8.300 nan 0.000 0.589 132 P HA 0.002 nan 4.420 nan 0.000 0.269 132 P C -0.520 176.981 177.300 0.335 0.000 1.209 132 P CA -0.257 62.992 63.100 0.247 0.000 0.776 132 P CB 0.914 32.714 31.700 0.167 0.000 0.876 133 S N 0.975 116.841 115.700 0.276 0.000 2.549 133 S HA 0.297 4.768 4.470 0.001 0.000 0.279 133 S C 1.563 176.311 174.600 0.245 0.000 1.321 133 S CA -0.078 58.257 58.200 0.225 0.000 1.054 133 S CB 0.038 63.321 63.200 0.139 0.000 0.899 133 S HN 0.476 nan 8.310 nan 0.000 0.497 134 A N 3.773 126.692 122.820 0.166 0.000 2.172 134 A HA -0.025 4.296 4.320 0.001 0.000 0.216 134 A C 1.543 179.092 177.584 -0.059 0.000 1.154 134 A CA 1.146 53.208 52.037 0.043 0.000 0.701 134 A CB -0.408 18.598 19.000 0.010 0.000 0.789 134 A HN 0.871 nan 8.150 nan 0.000 0.465 135 D N 0.223 120.624 120.400 0.001 0.000 2.309 135 D HA -0.107 4.534 4.640 0.001 0.000 0.212 135 D C 1.541 177.822 176.300 -0.031 0.000 0.968 135 D CA 0.841 54.831 54.000 -0.017 0.000 0.882 135 D CB -0.152 40.657 40.800 0.014 0.000 0.918 135 D HN 0.644 nan 8.370 nan 0.000 0.503 136 E N -0.098 120.084 120.200 -0.029 0.000 2.285 136 E HA -0.038 4.312 4.350 0.001 0.000 0.194 136 E C 2.042 178.568 176.600 -0.123 0.000 0.997 136 E CA 0.518 56.902 56.400 -0.027 0.000 0.845 136 E CB 0.329 30.080 29.700 0.085 0.000 0.782 136 E HN 0.504 nan 8.360 nan 0.000 0.491 137 I N -2.027 118.388 120.570 -0.259 0.000 4.607 137 I HA 0.198 4.369 4.170 0.001 0.000 0.324 137 I C 1.026 177.028 176.117 -0.191 0.000 1.279 137 I CA -0.448 60.697 61.300 -0.258 0.000 1.286 137 I CB 0.204 37.922 38.000 -0.470 0.000 1.265 137 I HN -0.163 nan 8.210 nan 0.000 0.446 138 I N 1.215 121.667 120.570 -0.197 0.000 2.886 138 I HA 0.457 4.628 4.170 0.001 0.000 0.299 138 I C -0.577 175.480 176.117 -0.100 0.000 1.044 138 I CA -0.415 60.785 61.300 -0.166 0.000 1.310 138 I CB 1.198 39.098 38.000 -0.167 0.000 1.441 138 I HN -0.053 nan 8.210 nan 0.000 0.578 139 I N 3.063 123.584 120.570 -0.083 0.000 2.389 139 I HA 0.358 4.528 4.170 0.001 0.000 0.288 139 I C -0.390 175.671 176.117 -0.093 0.000 0.999 139 I CA -0.671 60.587 61.300 -0.069 0.000 1.129 139 I CB 1.536 39.513 38.000 -0.038 0.000 1.288 139 I HN 0.607 nan 8.210 nan 0.000 0.444 140 K N 8.334 128.671 120.400 -0.105 0.000 2.156 140 K HA 0.761 5.081 4.320 0.001 0.000 0.271 140 K C -0.601 175.880 176.600 -0.198 0.000 0.995 140 K CA -0.480 55.729 56.287 -0.129 0.000 0.890 140 K CB 1.611 34.043 32.500 -0.113 0.000 1.073 140 K HN 0.586 nan 8.250 nan 0.000 0.454 141 M N -0.704 118.752 119.600 -0.240 0.000 2.644 141 M HA 0.399 4.880 4.480 0.001 0.000 0.273 141 M C -1.279 174.827 176.300 -0.322 0.000 1.253 141 M CA -1.083 54.032 55.300 -0.308 0.000 0.852 141 M CB 1.488 33.895 32.600 -0.322 0.000 1.708 141 M HN 0.416 nan 8.290 nan 0.000 0.471 142 H N 0.135 119.111 119.070 -0.158 0.000 2.551 142 H HA 0.423 4.980 4.556 0.001 0.000 0.358 142 H C 1.376 176.612 175.328 -0.153 0.000 1.151 142 H CA 0.828 56.798 56.048 -0.130 0.000 1.374 142 H CB 1.329 31.022 29.762 -0.115 0.000 1.473 142 H HN 0.954 nan 8.280 nan 0.000 0.574 143 G N 0.519 109.320 108.800 0.002 0.000 2.475 143 G HA2 -0.344 3.617 3.960 0.001 0.000 0.220 143 G HA3 -0.344 3.617 3.960 0.001 0.000 0.220 143 G C 1.636 176.475 174.900 -0.103 0.000 1.125 143 G CA 1.244 46.305 45.100 -0.065 0.000 0.755 143 G HN 0.647 nan 8.290 nan 0.000 0.565 144 S N -0.254 115.401 115.700 -0.074 0.000 2.481 144 S HA -0.027 4.444 4.470 0.001 0.000 0.231 144 S C 2.045 176.569 174.600 -0.126 0.000 0.996 144 S CA 1.152 59.293 58.200 -0.098 0.000 0.942 144 S CB -0.125 63.022 63.200 -0.089 0.000 0.768 144 S HN 0.581 nan 8.310 nan 0.000 0.520 145 Q N 0.017 119.725 119.800 -0.153 0.000 2.331 145 Q HA 0.271 4.612 4.340 0.001 0.000 0.203 145 Q C 0.092 175.888 176.000 -0.340 0.000 0.944 145 Q CA 0.056 55.719 55.803 -0.234 0.000 0.892 145 Q CB -0.135 28.436 28.738 -0.279 0.000 0.983 145 Q HN 0.417 nan 8.270 nan 0.000 0.482 146 L N 2.813 123.836 121.223 -0.333 0.000 2.448 146 L HA 0.109 4.450 4.340 0.001 0.000 0.278 146 L C -0.204 176.505 176.870 -0.269 0.000 1.201 146 L CA 0.571 55.183 54.840 -0.380 0.000 1.036 146 L CB -0.335 41.445 42.059 -0.466 0.000 1.325 146 L HN 0.028 nan 8.230 nan 0.000 0.441 147 T N -0.420 114.038 114.554 -0.159 0.000 2.924 147 T HA 0.273 4.624 4.350 0.001 0.000 0.291 147 T C 0.653 175.311 174.700 -0.070 0.000 1.045 147 T CA -0.383 61.654 62.100 -0.105 0.000 1.015 147 T CB 1.387 70.225 68.868 -0.051 0.000 1.103 147 T HN 0.542 nan 8.240 nan 0.000 0.496 148 Q N 0.138 119.889 119.800 -0.083 0.000 2.135 148 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 148 Q C 2.233 178.217 176.000 -0.026 0.000 0.981 148 Q CA 1.618 57.380 55.803 -0.068 0.000 0.856 148 Q CB -0.103 28.609 28.738 -0.044 0.000 0.902 148 Q HN 0.669 nan 8.270 nan 0.000 0.425 149 R N -0.228 120.274 120.500 0.003 0.000 2.080 149 R HA -0.220 4.120 4.340 0.001 0.000 0.236 149 R C 2.048 178.381 176.300 0.054 0.000 1.137 149 R CA 2.171 58.286 56.100 0.026 0.000 0.943 149 R CB -1.290 29.029 30.300 0.033 0.000 0.846 149 R HN 0.522 nan 8.270 nan 0.000 0.431 150 Y N 0.723 121.011 120.300 -0.020 0.000 2.097 150 Y HA -0.214 4.337 4.550 0.001 0.000 0.282 150 Y C 1.818 177.762 175.900 0.074 0.000 1.152 150 Y CA 2.241 60.368 58.100 0.046 0.000 1.136 150 Y CB -0.408 38.004 38.460 -0.081 0.000 0.975 150 Y HN 0.098 nan 8.280 nan 0.000 0.498 151 L N 0.089 121.275 121.223 -0.061 0.000 2.079 151 L HA -0.240 4.101 4.340 0.001 0.000 0.210 151 L C 2.316 179.063 176.870 -0.205 0.000 1.081 151 L CA 1.904 56.639 54.840 -0.175 0.000 0.752 151 L CB -0.640 41.318 42.059 -0.169 0.000 0.896 151 L HN 0.301 nan 8.230 nan 0.000 0.433 152 E N 0.156 120.256 120.200 -0.166 0.000 2.268 152 E HA -0.183 4.168 4.350 0.001 0.000 0.195 152 E C 2.451 178.956 176.600 -0.158 0.000 0.995 152 E CA 1.350 57.634 56.400 -0.193 0.000 0.836 152 E CB 0.005 29.675 29.700 -0.050 0.000 0.763 152 E HN 0.530 nan 8.360 nan 0.000 0.491 153 K N 0.271 120.558 120.400 -0.188 0.000 2.168 153 K HA -0.002 4.319 4.320 0.001 0.000 0.201 153 K C 1.441 177.766 176.600 -0.458 0.000 1.049 153 K CA 1.146 57.255 56.287 -0.296 0.000 0.974 153 K CB -0.551 31.739 32.500 -0.349 0.000 0.792 153 K HN 0.189 nan 8.250 nan 0.000 0.463 154 H N -1.140 117.683 119.070 -0.411 0.000 2.575 154 H HA 0.426 4.983 4.556 0.001 0.000 0.267 154 H C 1.079 176.263 175.328 -0.240 0.000 0.966 154 H CA 0.080 55.905 56.048 -0.372 0.000 1.165 154 H CB 0.564 29.943 29.762 -0.638 0.000 1.433 154 H HN 0.774 nan 8.280 nan 0.000 0.544 155 G N 0.828 109.551 108.800 -0.129 0.000 2.814 155 G HA2 -0.225 3.736 3.960 0.001 0.000 0.677 155 G HA3 -0.225 3.736 3.960 0.001 0.000 0.677 155 G C -0.910 174.039 174.900 0.082 0.000 1.429 155 G CA -0.397 44.678 45.100 -0.041 0.000 0.868 155 G HN 0.258 nan 8.290 nan 0.000 0.553 156 F N 1.843 121.755 119.950 -0.063 0.000 2.550 156 F HA 0.516 5.043 4.527 0.001 0.000 0.348 156 F C 0.348 176.167 175.800 0.032 0.000 1.219 156 F CA -1.689 56.291 58.000 -0.034 0.000 1.203 156 F CB 0.482 39.434 39.000 -0.081 0.000 1.436 156 F HN 0.359 nan 8.300 nan 0.000 0.541 157 D N 2.057 122.539 120.400 0.136 0.000 2.417 157 D HA 0.144 4.785 4.640 0.001 0.000 0.207 157 D C 0.342 176.721 176.300 0.133 0.000 1.075 157 D CA 0.810 54.884 54.000 0.124 0.000 0.851 157 D CB 1.340 42.234 40.800 0.156 0.000 0.976 157 D HN 0.223 nan 8.370 nan 0.000 0.505 158 V N -2.295 117.583 119.914 -0.061 0.000 3.078 158 V HA 0.624 4.745 4.120 0.001 0.000 0.311 158 V C -3.000 172.842 176.094 -0.421 0.000 1.138 158 V CA -2.624 59.457 62.300 -0.365 0.000 1.007 158 V CB 2.054 33.792 31.823 -0.140 0.000 1.045 158 V HN -0.340 nan 8.190 nan 0.000 0.432 159 P HA 0.425 nan 4.420 nan 0.000 0.269 159 P C -0.782 176.451 177.300 -0.111 0.000 1.209 159 P CA 0.269 63.148 63.100 -0.369 0.000 0.776 159 P CB 0.379 31.784 31.700 -0.492 0.000 0.876 160 I N 2.621 123.229 120.570 0.062 0.000 2.433 160 I HA 0.440 4.611 4.170 0.001 0.000 0.292 160 I C -0.102 176.082 176.117 0.111 0.000 1.001 160 I CA -0.849 60.481 61.300 0.050 0.000 1.119 160 I CB 1.701 39.699 38.000 -0.004 0.000 1.289 160 I HN 0.246 nan 8.210 nan 0.000 0.438 161 M N 7.796 127.411 119.600 0.027 0.000 2.294 161 M HA 0.508 4.989 4.480 0.001 0.000 0.335 161 M C -1.605 174.708 176.300 0.022 0.000 1.079 161 M CA -0.365 54.962 55.300 0.044 0.000 0.982 161 M CB 1.532 34.131 32.600 -0.001 0.000 1.651 161 M HN 0.250 nan 8.290 nan 0.000 0.437 162 V N 9.192 129.150 119.914 0.073 0.000 2.305 162 V HA 0.373 4.494 4.120 0.001 0.000 0.275 162 V C -1.781 174.270 176.094 -0.071 0.000 1.020 162 V CA -0.916 61.387 62.300 0.005 0.000 0.811 162 V CB 1.083 32.976 31.823 0.117 0.000 1.031 162 V HN 0.826 nan 8.190 nan 0.000 0.439 163 P HA -0.116 nan 4.420 nan 0.000 0.218 163 P C 0.332 177.339 177.300 -0.487 0.000 1.148 163 P CA 1.105 63.829 63.100 -0.628 0.000 0.822 163 P CB 0.702 32.123 31.700 -0.466 0.000 0.784 164 K N 0.174 120.457 120.400 -0.195 0.000 2.259 164 K HA 0.312 4.632 4.320 0.001 0.000 0.252 164 K C 1.105 177.706 176.600 0.001 0.000 0.936 164 K CA -0.600 55.645 56.287 -0.070 0.000 0.810 164 K CB 1.804 34.286 32.500 -0.029 0.000 1.143 164 K HN -0.105 nan 8.250 nan 0.000 0.427 165 L N -1.225 120.024 121.223 0.044 0.000 2.599 165 L HA 0.214 4.555 4.340 0.001 0.000 0.230 165 L C -0.586 176.277 176.870 -0.013 0.000 1.141 165 L CA 0.092 54.949 54.840 0.028 0.000 0.877 165 L CB -0.228 41.835 42.059 0.008 0.000 1.009 165 L HN 0.417 nan 8.230 nan 0.000 0.447 166 D N 2.381 122.777 120.400 -0.006 0.000 2.487 166 D HA 0.033 4.673 4.640 0.001 0.000 0.243 166 D C 0.406 176.686 176.300 -0.033 0.000 1.154 166 D CA 0.801 54.789 54.000 -0.020 0.000 0.876 166 D CB 0.326 41.120 40.800 -0.009 0.000 1.161 166 D HN 0.270 nan 8.370 nan 0.000 0.478 167 D N 1.051 121.419 120.400 -0.053 0.000 3.028 167 D HA -0.205 4.436 4.640 0.001 0.000 0.207 167 D C 1.155 177.405 176.300 -0.084 0.000 1.100 167 D CA 0.424 54.383 54.000 -0.068 0.000 0.995 167 D CB -1.027 39.734 40.800 -0.065 0.000 1.108 167 D HN 0.420 nan 8.370 nan 0.000 0.421 168 L N -0.233 120.941 121.223 -0.081 0.000 2.313 168 L HA 0.091 4.432 4.340 0.001 0.000 0.214 168 L C 2.109 178.897 176.870 -0.137 0.000 1.119 168 L CA 1.346 56.129 54.840 -0.095 0.000 0.809 168 L CB -0.209 41.819 42.059 -0.052 0.000 0.933 168 L HN 0.379 nan 8.230 nan 0.000 0.449 169 G N 0.528 109.247 108.800 -0.136 0.000 2.176 169 G HA2 -0.286 3.675 3.960 0.001 0.000 0.253 169 G HA3 -0.286 3.675 3.960 0.001 0.000 0.253 169 G C -0.010 174.775 174.900 -0.191 0.000 0.979 169 G CA 0.121 45.131 45.100 -0.150 0.000 0.641 169 G HN 0.179 nan 8.290 nan 0.000 0.530 170 L N 1.438 122.531 121.223 -0.216 0.000 2.313 170 L HA 0.763 5.104 4.340 0.001 0.000 0.282 170 L C 0.504 177.228 176.870 -0.243 0.000 1.092 170 L CA -0.551 54.117 54.840 -0.288 0.000 0.831 170 L CB 0.628 42.483 42.059 -0.340 0.000 1.159 170 L HN 0.312 nan 8.230 nan 0.000 0.442 171 R N 5.260 125.617 120.500 -0.238 0.000 2.670 171 R HA 0.843 5.184 4.340 0.001 0.000 0.289 171 R C -1.809 174.338 176.300 -0.255 0.000 0.965 171 R CA -0.682 55.294 56.100 -0.207 0.000 0.899 171 R CB 1.127 31.329 30.300 -0.164 0.000 1.173 171 R HN 0.678 nan 8.270 nan 0.000 0.456 172 L N 0.731 121.794 121.223 -0.266 0.000 2.869 172 L HA 0.608 4.949 4.340 0.001 0.000 0.265 172 L C -2.757 173.916 176.870 -0.328 0.000 1.011 172 L CA -2.011 52.600 54.840 -0.381 0.000 0.913 172 L CB 0.120 41.895 42.059 -0.474 0.000 1.490 172 L HN 0.524 nan 8.230 nan 0.000 0.410 173 P HA 0.148 nan 4.420 nan 0.000 0.270 173 P C -0.193 177.056 177.300 -0.086 0.000 1.221 173 P CA -0.066 62.819 63.100 -0.358 0.000 0.788 173 P CB 0.281 31.477 31.700 -0.841 0.000 0.904 174 S N 0.227 115.948 115.700 0.034 0.000 2.596 174 S HA 0.142 4.613 4.470 0.001 0.000 0.260 174 S C -1.704 173.035 174.600 0.231 0.000 1.336 174 S CA -0.850 57.420 58.200 0.117 0.000 0.993 174 S CB -0.448 62.819 63.200 0.112 0.000 0.923 174 S HN 0.265 nan 8.310 nan 0.000 0.567 175 P HA -0.001 nan 4.420 nan 0.000 0.229 175 P C 1.018 178.514 177.300 0.326 0.000 1.150 175 P CA 1.062 64.361 63.100 0.332 0.000 0.765 175 P CB -0.318 31.528 31.700 0.243 0.000 0.783 176 T N -5.888 108.810 114.554 0.240 0.000 3.086 176 T HA 0.113 4.464 4.350 0.001 0.000 0.250 176 T C 0.345 175.185 174.700 0.234 0.000 1.074 176 T CA -0.451 61.736 62.100 0.144 0.000 0.988 176 T CB -0.858 68.059 68.868 0.083 0.000 0.988 176 T HN -0.143 nan 8.240 nan 0.000 0.530 177 F N 4.689 124.773 119.950 0.222 0.000 2.602 177 F HA 0.334 4.861 4.527 0.000 0.000 0.385 177 F C 0.829 176.835 175.800 0.343 0.000 1.063 177 F CA -0.644 57.497 58.000 0.236 0.000 1.233 177 F CB 0.293 39.436 39.000 0.238 0.000 1.067 177 F HN 0.303 nan 8.300 nan 0.000 0.564 178 S N 4.209 119.817 115.700 -0.153 0.000 2.747 178 S HA 0.462 4.933 4.470 0.001 0.000 0.300 178 S C 0.923 175.418 174.600 -0.174 0.000 1.121 178 S CA -0.306 57.870 58.200 -0.041 0.000 0.995 178 S CB 1.249 64.393 63.200 -0.094 0.000 1.113 178 S HN 0.872 nan 8.310 nan 0.000 0.547 179 V N -1.372 118.509 119.914 -0.055 0.000 2.759 179 V HA -0.060 4.061 4.120 0.001 0.000 0.256 179 V C 2.138 178.161 176.094 -0.119 0.000 1.080 179 V CA 1.795 64.014 62.300 -0.135 0.000 1.101 179 V CB -1.285 30.374 31.823 -0.272 0.000 0.698 179 V HN 0.802 nan 8.190 nan 0.000 0.477 180 M N 1.364 120.897 119.600 -0.111 0.000 2.132 180 M HA -0.077 4.404 4.480 0.001 0.000 0.263 180 M C 1.734 177.972 176.300 -0.103 0.000 1.065 180 M CA 1.962 57.217 55.300 -0.074 0.000 1.122 180 M CB -0.666 31.898 32.600 -0.059 0.000 1.365 180 M HN 0.352 nan 8.290 nan 0.000 0.411 181 D N -0.784 119.470 120.400 -0.243 0.000 2.117 181 D HA -0.143 4.498 4.640 0.001 0.000 0.197 181 D C 2.108 178.330 176.300 -0.130 0.000 0.987 181 D CA 1.386 55.208 54.000 -0.296 0.000 0.829 181 D CB -0.416 39.836 40.800 -0.915 0.000 0.961 181 D HN 0.231 nan 8.370 nan 0.000 0.460 182 V N 1.123 120.901 119.914 -0.227 0.000 2.343 182 V HA -0.226 3.895 4.120 0.001 0.000 0.247 182 V C 2.466 178.615 176.094 0.092 0.000 1.051 182 V CA 1.788 64.114 62.300 0.043 0.000 1.036 182 V CB -0.433 31.401 31.823 0.019 0.000 0.654 182 V HN 0.245 nan 8.190 nan 0.000 0.451 183 E N 0.372 120.599 120.200 0.045 0.000 2.110 183 E HA -0.256 4.095 4.350 0.001 0.000 0.193 183 E C 2.423 179.067 176.600 0.074 0.000 0.988 183 E CA 1.701 58.145 56.400 0.074 0.000 0.804 183 E CB -0.061 29.684 29.700 0.075 0.000 0.745 183 E HN 0.587 nan 8.360 nan 0.000 0.458 184 R N 0.404 120.936 120.500 0.053 0.000 2.075 184 R HA -0.177 4.164 4.340 0.001 0.000 0.230 184 R C 2.119 178.407 176.300 -0.021 0.000 1.140 184 R CA 2.022 58.112 56.100 -0.017 0.000 0.928 184 R CB -1.953 28.293 30.300 -0.090 0.000 0.834 184 R HN 0.373 nan 8.270 nan 0.000 0.429 185 Y N 0.383 120.719 120.300 0.060 0.000 2.333 185 Y HA -0.092 4.459 4.550 0.002 0.000 0.290 185 Y C 2.445 178.384 175.900 0.065 0.000 1.144 185 Y CA 1.564 59.711 58.100 0.078 0.000 1.228 185 Y CB 0.042 38.579 38.460 0.128 0.000 0.985 185 Y HN 0.094 nan 8.280 nan 0.000 0.542 186 V N -1.818 118.215 119.914 0.199 0.000 2.672 186 V HA 0.331 4.452 4.120 0.001 0.000 0.242 186 V C 0.801 176.954 176.094 0.098 0.000 1.059 186 V CA 0.912 63.298 62.300 0.143 0.000 1.081 186 V CB -0.243 31.656 31.823 0.126 0.000 0.752 186 V HN 0.408 nan 8.190 nan 0.000 0.472 187 G N -0.044 108.806 108.800 0.084 0.000 3.224 187 G HA2 0.062 4.023 3.960 0.001 0.000 0.684 187 G HA3 0.062 4.023 3.960 0.001 0.000 0.684 187 G C 0.564 175.510 174.900 0.078 0.000 1.180 187 G CA -0.195 44.943 45.100 0.062 0.000 1.099 187 G HN 0.634 nan 8.290 nan 0.000 0.476 188 G N 0.703 109.560 108.800 0.094 0.000 2.549 188 G HA2 -0.176 3.785 3.960 0.001 0.000 0.222 188 G HA3 -0.176 3.785 3.960 0.001 0.000 0.222 188 G C 1.203 176.178 174.900 0.124 0.000 1.100 188 G CA 1.639 46.830 45.100 0.151 0.000 0.739 188 G HN 0.738 nan 8.290 nan 0.000 0.577 189 D N 0.012 120.450 120.400 0.065 0.000 2.234 189 D HA -0.023 4.618 4.640 0.001 0.000 0.205 189 D C 1.290 177.623 176.300 0.055 0.000 0.962 189 D CA 0.337 54.365 54.000 0.047 0.000 0.855 189 D CB 0.085 40.896 40.800 0.018 0.000 0.951 189 D HN 0.333 nan 8.370 nan 0.000 0.500 190 K N 1.832 122.269 120.400 0.061 0.000 2.472 190 K HA 0.050 4.371 4.320 0.001 0.000 0.280 190 K C -0.492 176.143 176.600 0.058 0.000 1.028 190 K CA -0.081 56.239 56.287 0.056 0.000 1.045 190 K CB 0.718 33.255 32.500 0.063 0.000 0.902 190 K HN -0.269 nan 8.250 nan 0.000 0.478 191 V N 7.408 127.349 119.914 0.045 0.000 2.488 191 V HA 0.208 4.328 4.120 0.001 0.000 0.277 191 V C 0.383 176.496 176.094 0.031 0.000 1.046 191 V CA -0.324 62.000 62.300 0.040 0.000 0.986 191 V CB 0.244 32.085 31.823 0.030 0.000 0.989 191 V HN 0.671 nan 8.190 nan 0.000 0.475 192 I N 0.996 121.580 120.570 0.023 0.000 2.740 192 I HA 0.660 4.831 4.170 0.001 0.000 0.303 192 I C -0.539 175.565 176.117 -0.022 0.000 1.044 192 I CA -0.939 60.361 61.300 0.001 0.000 1.064 192 I CB 2.203 40.191 38.000 -0.021 0.000 1.249 192 I HN 0.350 nan 8.210 nan 0.000 0.433 193 D N 4.016 124.397 120.400 -0.032 0.000 2.350 193 D HA 0.384 5.025 4.640 0.001 0.000 0.249 193 D C -0.514 175.736 176.300 -0.083 0.000 1.119 193 D CA 0.123 54.096 54.000 -0.045 0.000 0.886 193 D CB 2.467 43.242 40.800 -0.041 0.000 1.195 193 D HN 0.273 nan 8.370 nan 0.000 0.437 194 V N 3.204 123.074 119.914 -0.073 0.000 2.709 194 V HA 0.371 4.492 4.120 0.001 0.000 0.308 194 V C 0.123 176.184 176.094 -0.056 0.000 1.062 194 V CA -0.822 61.426 62.300 -0.087 0.000 0.901 194 V CB 2.221 34.012 31.823 -0.053 0.000 1.003 194 V HN 0.363 nan 8.190 nan 0.000 0.425 195 I N 3.052 123.595 120.570 -0.045 0.000 2.336 195 I HA 0.323 4.494 4.170 0.001 0.000 0.292 195 I C -0.235 175.876 176.117 -0.011 0.000 0.991 195 I CA -0.307 60.973 61.300 -0.033 0.000 1.227 195 I CB 1.412 39.388 38.000 -0.040 0.000 1.366 195 I HN 0.563 nan 8.210 nan 0.000 0.466 196 D N 6.703 127.092 120.400 -0.019 0.000 2.453 196 D HA 0.092 4.733 4.640 0.001 0.000 0.223 196 D C 1.021 177.323 176.300 0.004 0.000 1.183 196 D CA -0.119 53.873 54.000 -0.013 0.000 0.933 196 D CB 1.180 41.966 40.800 -0.023 0.000 1.038 196 D HN 0.285 nan 8.370 nan 0.000 0.513 197 V N 4.257 124.189 119.914 0.030 0.000 2.282 197 V HA -0.302 3.819 4.120 0.001 0.000 0.249 197 V C 2.554 178.669 176.094 0.036 0.000 1.057 197 V CA 2.248 64.579 62.300 0.052 0.000 1.032 197 V CB -0.815 31.067 31.823 0.099 0.000 0.645 197 V HN 0.670 nan 8.190 nan 0.000 0.447 198 A N -0.384 122.454 122.820 0.030 0.000 2.019 198 A HA -0.186 4.135 4.320 0.001 0.000 0.219 198 A C 2.324 179.903 177.584 -0.007 0.000 1.164 198 A CA 1.717 53.761 52.037 0.013 0.000 0.644 198 A CB -0.390 18.622 19.000 0.021 0.000 0.805 198 A HN 0.570 nan 8.150 nan 0.000 0.449 199 R N -1.599 118.896 120.500 -0.009 0.000 2.334 199 R HA 0.101 4.442 4.340 0.001 0.000 0.212 199 R C -0.200 176.084 176.300 -0.027 0.000 0.897 199 R CA 0.041 56.130 56.100 -0.019 0.000 1.056 199 R CB 0.317 30.606 30.300 -0.018 0.000 1.046 199 R HN 0.370 nan 8.270 nan 0.000 0.513 200 Q N -0.660 119.127 119.800 -0.022 0.000 2.451 200 Q HA -0.191 4.150 4.340 0.001 0.000 0.305 200 Q C -1.034 174.941 176.000 -0.040 0.000 1.345 200 Q CA 1.167 56.954 55.803 -0.027 0.000 0.854 200 Q CB -1.630 27.089 28.738 -0.032 0.000 1.162 200 Q HN 0.439 nan 8.270 nan 0.000 0.440 201 A N 0.242 123.040 122.820 -0.037 0.000 2.401 201 A HA 0.647 4.968 4.320 0.001 0.000 0.310 201 A C -0.670 176.889 177.584 -0.042 0.000 1.075 201 A CA -0.813 51.199 52.037 -0.042 0.000 0.746 201 A CB 1.225 20.203 19.000 -0.036 0.000 1.277 201 A HN 0.083 nan 8.150 nan 0.000 0.425 202 D N 1.185 121.557 120.400 -0.046 0.000 2.256 202 D HA 0.618 5.259 4.640 0.001 0.000 0.250 202 D C 0.039 176.317 176.300 -0.038 0.000 1.093 202 D CA 0.657 54.629 54.000 -0.046 0.000 0.882 202 D CB 1.368 42.138 40.800 -0.050 0.000 1.185 202 D HN 0.370 nan 8.370 nan 0.000 0.437 203 S N 1.189 116.868 115.700 -0.035 0.000 2.732 203 S HA 0.697 5.168 4.470 0.001 0.000 0.293 203 S C -0.539 174.047 174.600 -0.023 0.000 1.159 203 S CA -0.896 57.288 58.200 -0.028 0.000 0.847 203 S CB 1.858 65.041 63.200 -0.029 0.000 1.169 203 S HN 0.157 nan 8.310 nan 0.000 0.501 204 K N 0.281 120.674 120.400 -0.013 0.000 2.350 204 K HA 0.816 5.137 4.320 0.001 0.000 0.241 204 K C -0.989 175.619 176.600 0.013 0.000 0.994 204 K CA -0.422 55.864 56.287 -0.002 0.000 0.839 204 K CB 1.489 33.990 32.500 0.002 0.000 1.244 204 K HN 0.627 nan 8.250 nan 0.000 0.443 205 M N -0.112 119.506 119.600 0.029 0.000 2.895 205 M HA 0.215 4.696 4.480 0.001 0.000 0.271 205 M C -1.216 175.130 176.300 0.076 0.000 1.174 205 M CA -0.862 54.474 55.300 0.060 0.000 0.816 205 M CB 2.280 34.936 32.600 0.094 0.000 1.647 205 M HN 0.749 nan 8.290 nan 0.000 0.506 206 T N -0.500 114.117 114.554 0.106 0.000 2.882 206 T HA 0.357 4.708 4.350 0.001 0.000 0.287 206 T C 0.647 175.442 174.700 0.159 0.000 0.992 206 T CA -0.839 61.335 62.100 0.123 0.000 1.076 206 T CB 1.235 70.192 68.868 0.148 0.000 0.961 206 T HN 0.612 nan 8.240 nan 0.000 0.490 207 L N 1.520 122.830 121.223 0.146 0.000 2.129 207 L HA -0.081 4.260 4.340 0.001 0.000 0.212 207 L C 2.283 179.274 176.870 0.201 0.000 1.087 207 L CA 2.110 57.047 54.840 0.162 0.000 0.757 207 L CB -1.422 40.711 42.059 0.123 0.000 0.896 207 L HN 1.026 nan 8.230 nan 0.000 0.434 208 H N -0.423 118.711 119.070 0.107 0.000 2.321 208 H HA -0.132 4.425 4.556 0.002 0.000 0.300 208 H C 2.044 177.439 175.328 0.111 0.000 1.087 208 H CA 2.471 58.574 56.048 0.092 0.000 1.319 208 H CB -0.145 29.655 29.762 0.063 0.000 1.379 208 H HN 0.548 nan 8.280 nan 0.000 0.501 209 N N -1.384 117.353 118.700 0.062 0.000 2.354 209 N HA -0.131 4.610 4.740 0.001 0.000 0.179 209 N C 1.211 176.779 175.510 0.096 0.000 1.021 209 N CA 0.588 53.654 53.050 0.026 0.000 0.887 209 N CB -0.066 38.482 38.487 0.103 0.000 0.974 209 N HN 0.315 nan 8.380 nan 0.000 0.437 210 Y N 1.435 121.784 120.300 0.081 0.000 2.200 210 Y HA -0.112 4.439 4.550 0.001 0.000 0.290 210 Y C 1.990 178.040 175.900 0.250 0.000 1.137 210 Y CA 0.998 59.203 58.100 0.175 0.000 1.163 210 Y CB -0.234 38.302 38.460 0.127 0.000 0.988 210 Y HN -0.186 nan 8.280 nan 0.000 0.518 211 V N 0.647 120.635 119.914 0.124 0.000 2.515 211 V HA -0.251 3.870 4.120 0.001 0.000 0.250 211 V C 2.333 178.411 176.094 -0.026 0.000 1.058 211 V CA 2.127 64.451 62.300 0.040 0.000 1.064 211 V CB -0.596 31.242 31.823 0.025 0.000 0.675 211 V HN 0.309 nan 8.190 nan 0.000 0.461 212 K N -0.304 120.040 120.400 -0.094 0.000 2.057 212 K HA -0.225 4.096 4.320 0.001 0.000 0.206 212 K C 2.261 178.836 176.600 -0.042 0.000 1.050 212 K CA 1.769 57.994 56.287 -0.104 0.000 0.935 212 K CB -0.332 32.074 32.500 -0.158 0.000 0.715 212 K HN 0.563 nan 8.250 nan 0.000 0.439 213 Y N -0.064 120.151 120.300 -0.141 0.000 2.242 213 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 213 Y C 1.730 177.517 175.900 -0.188 0.000 1.137 213 Y CA 1.439 59.443 58.100 -0.161 0.000 1.181 213 Y CB -0.404 37.943 38.460 -0.189 0.000 0.989 213 Y HN 0.091 nan 8.280 nan 0.000 0.527 214 F N 0.583 120.200 119.950 -0.554 0.000 2.102 214 F HA -0.221 4.308 4.527 0.002 0.000 0.298 214 F C 2.104 177.684 175.800 -0.367 0.000 1.105 214 F CA 2.043 59.702 58.000 -0.570 0.000 1.239 214 F CB -0.190 38.607 39.000 -0.337 0.000 0.991 214 F HN 0.060 nan 8.300 nan 0.000 0.474 215 M N -0.541 119.053 119.600 -0.010 0.000 2.492 215 M HA -0.090 4.391 4.480 0.001 0.000 0.262 215 M C 0.378 176.597 176.300 -0.133 0.000 1.090 215 M CA 0.256 55.537 55.300 -0.032 0.000 1.110 215 M CB -0.526 32.081 32.600 0.010 0.000 1.407 215 M HN -0.040 nan 8.290 nan 0.000 0.470 216 N N 2.624 121.209 118.700 -0.192 0.000 2.438 216 N HA 0.016 4.757 4.740 0.001 0.000 0.267 216 N C -1.701 173.681 175.510 -0.213 0.000 1.222 216 N CA -1.207 51.742 53.050 -0.170 0.000 0.930 216 N CB 1.016 39.411 38.487 -0.153 0.000 1.083 216 N HN 0.029 nan 8.380 nan 0.000 0.476 217 P HA -0.131 nan 4.420 nan 0.000 0.217 217 P C -0.031 177.183 177.300 -0.144 0.000 1.148 217 P CA 1.355 64.369 63.100 -0.143 0.000 0.828 217 P CB -0.209 31.434 31.700 -0.094 0.000 0.783 218 N N 0.875 119.503 118.700 -0.120 0.000 2.589 218 N HA 0.281 5.022 4.740 0.001 0.000 0.232 218 N C -0.273 175.176 175.510 -0.100 0.000 1.015 218 N CA -0.655 52.340 53.050 -0.093 0.000 0.931 218 N CB -0.441 38.014 38.487 -0.054 0.000 1.150 218 N HN 0.111 nan 8.380 nan 0.000 0.512 219 R N 2.529 122.955 120.500 -0.124 0.000 2.196 219 R HA 0.265 4.605 4.340 0.001 0.000 0.340 219 R C -1.118 175.212 176.300 0.050 0.000 1.043 219 R CA -1.305 54.749 56.100 -0.076 0.000 0.883 219 R CB 1.487 31.670 30.300 -0.195 0.000 1.078 219 R HN 0.574 nan 8.270 nan 0.000 0.462 220 P HA -0.091 nan 4.420 nan 0.000 0.230 220 P C -0.461 176.894 177.300 0.091 0.000 1.158 220 P CA 1.081 64.227 63.100 0.077 0.000 0.769 220 P CB 0.605 32.346 31.700 0.069 0.000 0.807 221 K N -1.267 119.229 120.400 0.160 0.000 2.556 221 K HA 0.436 4.756 4.320 0.001 0.000 0.274 221 K C -1.406 175.313 176.600 0.200 0.000 0.966 221 K CA -0.905 55.455 56.287 0.121 0.000 0.865 221 K CB 2.953 35.479 32.500 0.043 0.000 1.444 221 K HN -0.408 nan 8.250 nan 0.000 0.433 222 V N 3.790 123.787 119.914 0.138 0.000 2.348 222 V HA 0.338 4.459 4.120 0.001 0.000 0.270 222 V C -0.462 175.720 176.094 0.147 0.000 1.037 222 V CA -0.439 61.966 62.300 0.176 0.000 0.872 222 V CB 0.304 32.204 31.823 0.128 0.000 1.002 222 V HN 0.453 nan 8.190 nan 0.000 0.464 223 L N 4.672 126.027 121.223 0.221 0.000 2.346 223 L HA 0.646 4.987 4.340 0.001 0.000 0.276 223 L C -0.402 176.668 176.870 0.334 0.000 1.006 223 L CA -0.544 54.377 54.840 0.135 0.000 0.817 223 L CB 2.173 44.111 42.059 -0.201 0.000 1.272 223 L HN 0.525 nan 8.230 nan 0.000 0.421 224 N N 1.182 119.997 118.700 0.192 0.000 2.238 224 N HA 0.568 5.309 4.740 0.001 0.000 0.302 224 N C -1.556 173.930 175.510 -0.040 0.000 1.072 224 N CA -0.381 52.753 53.050 0.141 0.000 0.792 224 N CB 2.531 41.067 38.487 0.082 0.000 1.425 224 N HN 0.220 nan 8.380 nan 0.000 0.478 225 V N 4.891 124.722 119.914 -0.138 0.000 2.350 225 V HA 0.370 4.491 4.120 0.001 0.000 0.285 225 V C 0.886 176.898 176.094 -0.137 0.000 1.014 225 V CA -0.504 61.644 62.300 -0.253 0.000 0.831 225 V CB 0.833 32.346 31.823 -0.516 0.000 1.000 225 V HN 0.766 nan 8.190 nan 0.000 0.433 226 I N 0.756 121.261 120.570 -0.107 0.000 4.338 226 I HA 0.350 4.521 4.170 0.001 0.000 0.329 226 I C 0.675 176.736 176.117 -0.094 0.000 1.378 226 I CA 0.180 61.426 61.300 -0.090 0.000 1.170 226 I CB 1.057 38.997 38.000 -0.100 0.000 1.206 226 I HN 0.399 nan 8.210 nan 0.000 0.432 227 S N 1.839 117.517 115.700 -0.036 0.000 2.741 227 S HA 0.335 4.806 4.470 0.001 0.000 0.247 227 S C 0.090 174.849 174.600 0.265 0.000 1.050 227 S CA -0.359 57.871 58.200 0.051 0.000 1.025 227 S CB 0.239 63.444 63.200 0.008 0.000 0.897 227 S HN 0.323 nan 8.310 nan 0.000 0.508 228 L N 3.569 124.940 121.223 0.247 0.000 2.404 228 L HA 0.350 4.691 4.340 0.001 0.000 0.277 228 L C 0.125 177.185 176.870 0.317 0.000 1.184 228 L CA 0.320 55.300 54.840 0.233 0.000 1.013 228 L CB -0.267 41.871 42.059 0.131 0.000 1.318 228 L HN 0.020 nan 8.230 nan 0.000 0.435 229 E N 4.226 124.513 120.200 0.146 0.000 2.223 229 E HA 0.053 4.404 4.350 0.001 0.000 0.282 229 E C -0.384 176.193 176.600 -0.038 0.000 1.046 229 E CA -0.188 56.076 56.400 -0.227 0.000 0.857 229 E CB 0.533 29.972 29.700 -0.436 0.000 1.055 229 E HN 0.569 nan 8.360 nan 0.000 0.409 230 F N 1.853 121.754 119.950 -0.082 0.000 2.791 230 F HA 0.249 4.776 4.527 0.001 0.000 0.308 230 F C 1.207 176.968 175.800 -0.066 0.000 1.138 230 F CA -0.427 57.554 58.000 -0.033 0.000 1.294 230 F CB -0.142 38.885 39.000 0.045 0.000 0.975 230 F HN 0.224 nan 8.300 nan 0.000 0.512 231 S N -0.771 114.699 115.700 -0.384 0.000 2.555 231 S HA -0.148 4.323 4.470 0.001 0.000 0.230 231 S C 0.926 175.339 174.600 -0.312 0.000 0.978 231 S CA 0.728 58.717 58.200 -0.352 0.000 0.934 231 S CB -0.649 62.350 63.200 -0.336 0.000 0.766 231 S HN 0.580 nan 8.310 nan 0.000 0.533 232 D N 1.664 121.917 120.400 -0.245 0.000 2.491 232 D HA 0.147 4.788 4.640 0.001 0.000 0.228 232 D C 0.577 176.846 176.300 -0.051 0.000 1.183 232 D CA 0.059 53.934 54.000 -0.207 0.000 0.827 232 D CB -0.232 40.447 40.800 -0.200 0.000 0.989 232 D HN 0.507 nan 8.370 nan 0.000 0.494 233 T N -5.966 108.609 114.554 0.034 0.000 2.865 233 T HA 0.558 4.909 4.350 0.001 0.000 0.294 233 T C 1.210 175.997 174.700 0.146 0.000 1.119 233 T CA -0.253 61.912 62.100 0.107 0.000 1.007 233 T CB 1.679 70.653 68.868 0.176 0.000 1.225 233 T HN -0.085 nan 8.240 nan 0.000 0.515 234 K N 0.216 120.714 120.400 0.164 0.000 2.280 234 K HA 0.068 4.389 4.320 0.001 0.000 0.202 234 K C 2.056 178.828 176.600 0.287 0.000 1.047 234 K CA 1.851 58.264 56.287 0.210 0.000 0.942 234 K CB -1.102 31.525 32.500 0.211 0.000 0.739 234 K HN 0.796 nan 8.250 nan 0.000 0.457 235 M N 0.172 119.936 119.600 0.273 0.000 2.476 235 M HA -0.056 4.425 4.480 0.001 0.000 0.262 235 M C 2.351 178.753 176.300 0.170 0.000 1.079 235 M CA 1.344 56.690 55.300 0.077 0.000 1.104 235 M CB -0.031 32.508 32.600 -0.101 0.000 1.409 235 M HN 0.419 nan 8.290 nan 0.000 0.467 236 S N 0.732 116.636 115.700 0.339 0.000 2.382 236 S HA -0.187 4.284 4.470 0.001 0.000 0.228 236 S C 1.392 176.057 174.600 0.108 0.000 1.027 236 S CA 1.750 60.117 58.200 0.277 0.000 0.991 236 S CB -0.268 62.988 63.200 0.094 0.000 0.823 236 S HN 0.668 nan 8.310 nan 0.000 0.469 237 E N 0.438 120.673 120.200 0.058 0.000 2.409 237 E HA 0.022 4.373 4.350 0.001 0.000 0.198 237 E C 1.516 178.083 176.600 -0.056 0.000 1.024 237 E CA 0.609 57.013 56.400 0.007 0.000 0.861 237 E CB -0.111 29.608 29.700 0.032 0.000 0.788 237 E HN 0.525 nan 8.360 nan 0.000 0.521 238 L N 0.442 121.593 121.223 -0.121 0.000 2.591 238 L HA 0.111 4.452 4.340 0.001 0.000 0.228 238 L C 0.024 176.735 176.870 -0.265 0.000 1.133 238 L CA 0.010 54.693 54.840 -0.261 0.000 0.880 238 L CB 0.475 42.226 42.059 -0.513 0.000 1.033 238 L HN -0.083 nan 8.230 nan 0.000 0.450 239 V N -0.246 119.586 119.914 -0.137 0.000 2.638 239 V HA 0.572 4.693 4.120 0.001 0.000 0.306 239 V C -0.132 175.906 176.094 -0.092 0.000 1.052 239 V CA -0.617 61.601 62.300 -0.137 0.000 0.885 239 V CB 1.597 33.404 31.823 -0.026 0.000 0.999 239 V HN 0.134 nan 8.190 nan 0.000 0.424 240 E N 2.913 123.028 120.200 -0.141 0.000 2.191 240 E HA 0.699 5.050 4.350 0.001 0.000 0.263 240 E C -0.404 176.062 176.600 -0.223 0.000 0.881 240 E CA -0.449 55.866 56.400 -0.143 0.000 0.757 240 E CB 1.884 31.498 29.700 -0.143 0.000 1.147 240 E HN 1.356 nan 8.360 nan 0.000 0.414 241 V N -0.442 119.334 119.914 -0.231 0.000 3.003 241 V HA 0.613 4.734 4.120 0.001 0.000 0.305 241 V C -2.406 173.353 176.094 -0.558 0.000 1.078 241 V CA -2.068 59.931 62.300 -0.502 0.000 1.083 241 V CB 0.856 32.503 31.823 -0.293 0.000 1.039 241 V HN 0.570 nan 8.190 nan 0.000 0.481 242 P HA 0.049 nan 4.420 nan 0.000 0.261 242 P C 0.217 177.313 177.300 -0.340 0.000 1.173 242 P CA 0.365 63.176 63.100 -0.481 0.000 0.760 242 P CB 0.282 31.750 31.700 -0.387 0.000 0.783 243 D N 2.420 122.670 120.400 -0.249 0.000 2.158 243 D HA -0.184 4.457 4.640 0.001 0.000 0.197 243 D C 1.647 177.807 176.300 -0.234 0.000 0.995 243 D CA 1.306 55.180 54.000 -0.210 0.000 0.846 243 D CB -0.217 40.482 40.800 -0.168 0.000 0.941 243 D HN 0.305 nan 8.370 nan 0.000 0.456 244 I N 1.218 121.629 120.570 -0.265 0.000 2.286 244 I HA -0.216 3.955 4.170 0.001 0.000 0.248 244 I C 2.158 178.028 176.117 -0.412 0.000 1.115 244 I CA 0.941 62.049 61.300 -0.320 0.000 1.392 244 I CB -0.371 37.376 38.000 -0.420 0.000 1.065 244 I HN -0.088 nan 8.210 nan 0.000 0.418 245 A N 0.073 122.619 122.820 -0.456 0.000 1.877 245 A HA -0.230 4.091 4.320 0.001 0.000 0.216 245 A C 2.367 179.649 177.584 -0.502 0.000 1.186 245 A CA 1.836 53.408 52.037 -0.775 0.000 0.620 245 A CB -0.606 18.107 19.000 -0.479 0.000 0.822 245 A HN 0.450 nan 8.150 nan 0.000 0.443 246 K N -0.757 119.471 120.400 -0.286 0.000 2.148 246 K HA -0.125 4.196 4.320 0.001 0.000 0.204 246 K C 2.092 178.612 176.600 -0.132 0.000 1.050 246 K CA 1.467 57.658 56.287 -0.160 0.000 0.942 246 K CB -0.074 32.347 32.500 -0.130 0.000 0.724 246 K HN 0.249 nan 8.250 nan 0.000 0.446 247 K N 1.117 121.420 120.400 -0.163 0.000 2.103 247 K HA 0.000 4.321 4.320 0.001 0.000 0.204 247 K C 1.758 178.322 176.600 -0.060 0.000 1.052 247 K CA 1.008 57.230 56.287 -0.109 0.000 0.945 247 K CB 0.060 32.487 32.500 -0.122 0.000 0.722 247 K HN 0.043 nan 8.250 nan 0.000 0.443 248 L N -0.300 120.864 121.223 -0.099 0.000 2.202 248 L HA 0.084 4.425 4.340 0.001 0.000 0.205 248 L C 0.928 177.938 176.870 0.233 0.000 1.083 248 L CA -0.040 54.836 54.840 0.059 0.000 0.790 248 L CB -0.390 41.677 42.059 0.013 0.000 0.942 248 L HN 0.033 nan 8.230 nan 0.000 0.452 249 S N -0.215 115.557 115.700 0.121 0.000 2.784 249 S HA -0.172 4.299 4.470 0.001 0.000 0.322 249 S C 0.873 175.726 174.600 0.422 0.000 1.234 249 S CA -0.186 58.200 58.200 0.310 0.000 1.064 249 S CB 0.130 63.448 63.200 0.196 0.000 0.787 249 S HN 0.234 nan 8.310 nan 0.000 0.506 250 W N 4.307 125.819 121.300 0.353 0.000 2.358 250 W HA -0.067 4.594 4.660 0.001 0.000 0.303 250 W C 2.268 178.992 176.519 0.341 0.000 1.208 250 W CA 0.589 58.171 57.345 0.395 0.000 1.274 250 W CB -1.340 28.390 29.460 0.451 0.000 1.138 250 W HN 0.629 nan 8.180 nan 0.000 0.515 251 V N 0.154 120.409 119.914 0.568 0.000 2.427 251 V HA -0.224 3.897 4.120 0.001 0.000 0.248 251 V C 2.313 178.535 176.094 0.213 0.000 1.051 251 V CA 1.804 64.335 62.300 0.384 0.000 1.048 251 V CB -0.577 31.343 31.823 0.163 0.000 0.666 251 V HN 0.020 nan 8.190 nan 0.000 0.456 252 E N 0.215 120.500 120.200 0.141 0.000 2.150 252 E HA -0.113 4.238 4.350 0.001 0.000 0.193 252 E C 1.904 178.483 176.600 -0.036 0.000 0.985 252 E CA 0.852 57.276 56.400 0.040 0.000 0.814 252 E CB -0.179 29.529 29.700 0.013 0.000 0.752 252 E HN 0.615 nan 8.360 nan 0.000 0.466 253 N N -0.700 117.910 118.700 -0.149 0.000 2.432 253 N HA -0.025 4.716 4.740 0.001 0.000 0.174 253 N C 0.656 175.810 175.510 -0.594 0.000 1.037 253 N CA 0.550 53.302 53.050 -0.496 0.000 0.892 253 N CB 0.266 38.209 38.487 -0.907 0.000 1.049 253 N HN 0.214 nan 8.380 nan 0.000 0.442 254 Y N -1.745 118.637 120.300 0.137 0.000 2.641 254 Y HA 0.279 4.830 4.550 0.002 0.000 0.248 254 Y C 0.099 175.971 175.900 -0.047 0.000 1.170 254 Y CA -1.216 56.900 58.100 0.028 0.000 1.201 254 Y CB 0.003 38.452 38.460 -0.019 0.000 1.232 254 Y HN 0.045 nan 8.280 nan 0.000 0.537 255 W N 5.599 126.895 121.300 -0.007 0.000 2.387 255 W HA 0.358 5.018 4.660 0.001 0.000 0.310 255 W C -2.652 173.735 176.519 -0.220 0.000 1.181 255 W CA -2.366 54.916 57.345 -0.104 0.000 1.333 255 W CB 1.011 30.493 29.460 0.037 0.000 1.286 255 W HN 0.055 nan 8.180 nan 0.000 0.455 256 P HA -0.041 nan 4.420 nan 0.000 0.269 256 P C 0.491 177.708 177.300 -0.138 0.000 1.209 256 P CA 0.415 63.259 63.100 -0.426 0.000 0.776 256 P CB 0.768 32.059 31.700 -0.682 0.000 0.876 257 D N 0.162 120.533 120.400 -0.049 0.000 2.363 257 D HA -0.112 4.528 4.640 0.001 0.000 0.226 257 D C 0.218 176.528 176.300 0.017 0.000 1.020 257 D CA 0.545 54.564 54.000 0.032 0.000 0.892 257 D CB -0.496 40.318 40.800 0.024 0.000 0.900 257 D HN 0.359 nan 8.370 nan 0.000 0.531 258 D N -0.726 119.650 120.400 -0.040 0.000 2.804 258 D HA 0.109 4.750 4.640 0.001 0.000 0.308 258 D C -0.412 175.855 176.300 -0.056 0.000 1.371 258 D CA -0.566 53.412 54.000 -0.035 0.000 0.823 258 D CB -0.270 40.504 40.800 -0.045 0.000 1.126 258 D HN -0.008 nan 8.370 nan 0.000 0.467 259 S N -0.129 115.546 115.700 -0.043 0.000 2.616 259 S HA 0.316 4.787 4.470 0.001 0.000 0.277 259 S C 1.551 176.104 174.600 -0.078 0.000 1.234 259 S CA -0.332 57.834 58.200 -0.057 0.000 1.028 259 S CB 1.446 64.639 63.200 -0.010 0.000 0.988 259 S HN 0.139 nan 8.310 nan 0.000 0.522 260 V N 1.979 121.710 119.914 -0.305 0.000 2.719 260 V HA 0.266 4.387 4.120 0.001 0.000 0.252 260 V C 0.473 176.423 176.094 -0.240 0.000 1.065 260 V CA 0.491 62.608 62.300 -0.305 0.000 1.086 260 V CB -1.234 30.320 31.823 -0.448 0.000 0.700 260 V HN 0.650 nan 8.190 nan 0.000 0.467 261 F N 3.467 123.388 119.950 -0.048 0.000 2.484 261 F HA 0.504 5.032 4.527 0.001 0.000 0.360 261 F C -1.598 174.257 175.800 0.092 0.000 1.101 261 F CA -3.190 54.675 58.000 -0.226 0.000 1.251 261 F CB -0.539 38.218 39.000 -0.405 0.000 1.132 261 F HN 0.048 nan 8.300 nan 0.000 0.570 262 P HA 0.055 nan 4.420 nan 0.000 0.275 262 P C -0.762 176.619 177.300 0.135 0.000 1.227 262 P CA -0.625 62.616 63.100 0.235 0.000 0.781 262 P CB 0.943 32.793 31.700 0.250 0.000 0.906 263 K N 4.546 124.893 120.400 -0.088 0.000 2.412 263 K HA 0.165 4.485 4.320 0.001 0.000 0.281 263 K C -1.881 174.264 176.600 -0.758 0.000 1.027 263 K CA -1.492 54.329 56.287 -0.777 0.000 0.989 263 K CB -0.101 31.939 32.500 -0.765 0.000 0.935 263 K HN 0.360 nan 8.250 nan 0.000 0.475 264 P HA 0.058 nan 4.420 nan 0.000 0.276 264 P C -1.136 175.704 177.300 -0.766 0.000 1.230 264 P CA 0.012 62.713 63.100 -0.665 0.000 0.776 264 P CB 0.352 31.528 31.700 -0.872 0.000 0.888 265 F N 2.883 122.690 119.950 -0.238 0.000 2.359 265 F HA 0.189 4.718 4.527 0.002 0.000 0.369 265 F C 0.889 176.570 175.800 -0.197 0.000 1.084 265 F CA -0.373 57.508 58.000 -0.197 0.000 1.096 265 F CB 1.248 40.141 39.000 -0.179 0.000 1.335 265 F HN 0.106 nan 8.300 nan 0.000 0.457 266 V N 0.010 119.921 119.914 -0.005 0.000 3.070 266 V HA 0.275 4.396 4.120 0.001 0.000 0.355 266 V C 0.347 176.574 176.094 0.221 0.000 1.400 266 V CA -0.177 62.205 62.300 0.136 0.000 1.170 266 V CB 0.266 32.347 31.823 0.431 0.000 1.169 266 V HN 0.535 nan 8.190 nan 0.000 0.554 267 Q N 1.182 121.033 119.800 0.085 0.000 2.391 267 Q HA 0.382 4.723 4.340 0.001 0.000 0.211 267 Q C 0.339 176.433 176.000 0.156 0.000 0.908 267 Q CA 0.832 56.768 55.803 0.221 0.000 0.920 267 Q CB 0.458 29.318 28.738 0.203 0.000 1.056 267 Q HN 0.688 nan 8.270 nan 0.000 0.523 268 K N 0.316 120.592 120.400 -0.206 0.000 2.616 268 K HA 0.370 4.691 4.320 0.001 0.000 0.241 268 K C -1.512 174.755 176.600 -0.554 0.000 0.961 268 K CA -0.328 55.737 56.287 -0.370 0.000 0.942 268 K CB 1.267 33.281 32.500 -0.809 0.000 1.153 268 K HN -0.053 nan 8.250 nan 0.000 0.452 269 Y N 0.352 120.655 120.300 0.005 0.000 2.468 269 Y HA 0.379 4.931 4.550 0.002 0.000 0.342 269 Y C -0.040 176.062 175.900 0.338 0.000 1.021 269 Y CA -0.936 57.248 58.100 0.141 0.000 1.079 269 Y CB 1.749 40.225 38.460 0.027 0.000 1.226 269 Y HN 0.501 nan 8.280 nan 0.000 0.460 270 C N 5.168 124.753 119.300 0.475 0.000 2.298 270 C HA 0.781 5.242 4.460 0.001 0.000 0.323 270 C C -1.211 173.716 174.990 -0.105 0.000 1.284 270 C CA -0.849 58.209 59.018 0.067 0.000 1.577 270 C CB -1.344 26.412 27.740 0.027 0.000 2.249 270 C HN 0.689 nan 8.230 nan 0.000 0.497 271 L N 7.277 128.307 121.223 -0.322 0.000 2.313 271 L HA 0.717 5.057 4.340 0.001 0.000 0.283 271 L C 0.011 176.711 176.870 -0.285 0.000 1.013 271 L CA 0.044 54.735 54.840 -0.248 0.000 0.816 271 L CB 1.393 43.310 42.059 -0.237 0.000 1.236 271 L HN 0.621 nan 8.230 nan 0.000 0.419 272 M N 2.430 121.927 119.600 -0.170 0.000 2.213 272 M HA 0.738 5.218 4.480 0.001 0.000 0.286 272 M C -0.149 176.253 176.300 0.169 0.000 1.008 272 M CA -0.329 54.919 55.300 -0.087 0.000 0.937 272 M CB 2.378 34.904 32.600 -0.123 0.000 1.600 272 M HN 0.688 nan 8.290 nan 0.000 0.450 273 G N 1.514 110.499 108.800 0.308 0.000 2.659 273 G HA2 0.730 4.691 3.960 0.001 0.000 0.296 273 G HA3 0.730 4.691 3.960 0.001 0.000 0.296 273 G C -1.021 174.150 174.900 0.453 0.000 1.369 273 G CA -0.774 44.559 45.100 0.388 0.000 0.937 273 G HN 0.695 nan 8.290 nan 0.000 0.485 274 V N -0.812 119.301 119.914 0.331 0.000 2.997 274 V HA 0.620 4.741 4.120 0.001 0.000 0.311 274 V C 0.621 176.783 176.094 0.113 0.000 1.066 274 V CA -0.991 61.366 62.300 0.095 0.000 1.039 274 V CB 1.407 33.209 31.823 -0.034 0.000 1.081 274 V HN 0.899 nan 8.190 nan 0.000 0.467 275 Q N 1.008 120.845 119.800 0.062 0.000 2.283 275 Q HA 0.007 4.348 4.340 0.001 0.000 0.301 275 Q C -0.058 175.999 176.000 0.095 0.000 1.063 275 Q CA 1.268 57.120 55.803 0.082 0.000 0.952 275 Q CB -0.036 28.732 28.738 0.050 0.000 1.166 275 Q HN 1.006 nan 8.270 nan 0.000 0.381 276 D N 1.175 121.648 120.400 0.122 0.000 2.981 276 D HA -0.131 4.510 4.640 0.001 0.000 0.203 276 D C -0.946 175.462 176.300 0.179 0.000 1.049 276 D CA 1.144 55.230 54.000 0.143 0.000 1.003 276 D CB -1.289 39.578 40.800 0.111 0.000 1.085 276 D HN 0.450 nan 8.370 nan 0.000 0.432 277 S N -0.065 115.739 115.700 0.173 0.000 2.572 277 S HA 0.363 4.834 4.470 0.001 0.000 0.279 277 S C -0.210 174.522 174.600 0.220 0.000 1.341 277 S CA -0.126 58.179 58.200 0.174 0.000 1.043 277 S CB 1.025 64.315 63.200 0.150 0.000 0.887 277 S HN 0.327 nan 8.310 nan 0.000 0.516 278 Y N 1.186 121.519 120.300 0.055 0.000 2.396 278 Y HA 0.379 4.930 4.550 0.002 0.000 0.332 278 Y C -0.811 175.089 175.900 0.001 0.000 1.034 278 Y CA -0.506 57.624 58.100 0.050 0.000 1.057 278 Y CB 1.348 39.867 38.460 0.099 0.000 1.220 278 Y HN 0.545 nan 8.280 nan 0.000 0.440 279 T N 6.033 120.120 114.554 -0.779 0.000 2.758 279 T HA 0.185 4.536 4.350 0.001 0.000 0.285 279 T C -0.732 173.421 174.700 -0.910 0.000 0.981 279 T CA -0.498 61.239 62.100 -0.605 0.000 0.965 279 T CB 0.748 69.405 68.868 -0.351 0.000 0.927 279 T HN 0.583 nan 8.240 nan 0.000 0.448 280 D N 1.126 121.229 120.400 -0.495 0.000 2.363 280 D HA 0.179 4.819 4.640 0.001 0.000 0.240 280 D C 0.007 176.316 176.300 0.014 0.000 1.236 280 D CA -0.681 53.229 54.000 -0.150 0.000 0.927 280 D CB 0.401 41.367 40.800 0.277 0.000 1.150 280 D HN 0.308 nan 8.370 nan 0.000 0.458 281 F N 1.924 122.022 119.950 0.247 0.000 2.623 281 F HA 0.109 4.637 4.527 0.002 0.000 0.383 281 F C 1.163 177.109 175.800 0.243 0.000 1.077 281 F CA 0.807 58.861 58.000 0.090 0.000 1.268 281 F CB 0.099 39.023 39.000 -0.127 0.000 1.053 281 F HN 0.252 nan 8.300 nan 0.000 0.571 282 H N 1.783 120.883 119.070 0.051 0.000 2.948 282 H HA 0.580 5.137 4.556 0.001 0.000 0.315 282 H C -1.619 173.567 175.328 -0.236 0.000 1.360 282 H CA -1.238 54.846 56.048 0.061 0.000 1.125 282 H CB 1.055 30.825 29.762 0.014 0.000 1.844 282 H HN 0.467 nan 8.280 nan 0.000 0.529 283 I N 1.742 122.221 120.570 -0.152 0.000 2.406 283 I HA 0.108 4.278 4.170 0.001 0.000 0.290 283 I C -0.193 175.964 176.117 0.067 0.000 0.999 283 I CA -0.727 60.469 61.300 -0.173 0.000 1.124 283 I CB 1.645 39.496 38.000 -0.249 0.000 1.289 283 I HN 0.402 nan 8.210 nan 0.000 0.441 284 D N 6.232 126.679 120.400 0.078 0.000 2.472 284 D HA 0.006 4.647 4.640 0.001 0.000 0.237 284 D C -0.099 176.154 176.300 -0.079 0.000 1.141 284 D CA 0.316 54.331 54.000 0.026 0.000 0.875 284 D CB 0.607 41.329 40.800 -0.130 0.000 1.192 284 D HN 0.247 nan 8.370 nan 0.000 0.450 285 F N -0.668 119.345 119.950 0.105 0.000 2.635 285 F HA 0.206 4.733 4.527 0.001 0.000 0.379 285 F C 1.523 177.359 175.800 0.061 0.000 1.094 285 F CA -0.376 57.675 58.000 0.085 0.000 1.300 285 F CB -0.291 38.784 39.000 0.124 0.000 1.035 285 F HN 0.512 nan 8.300 nan 0.000 0.581 286 G N 1.466 110.345 108.800 0.132 0.000 2.180 286 G HA2 0.055 4.016 3.960 0.001 0.000 0.263 286 G HA3 0.055 4.016 3.960 0.001 0.000 0.263 286 G C 1.137 175.954 174.900 -0.138 0.000 0.989 286 G CA 0.589 45.627 45.100 -0.103 0.000 0.692 286 G HN 2.634 nan 8.290 nan 0.000 0.526 287 G N -1.397 107.330 108.800 -0.121 0.000 2.160 287 G HA2 0.059 4.020 3.960 0.001 0.000 0.251 287 G HA3 0.059 4.020 3.960 0.001 0.000 0.251 287 G C 0.761 175.533 174.900 -0.213 0.000 1.008 287 G CA 1.387 46.404 45.100 -0.138 0.000 0.724 287 G HN 2.391 nan 8.290 nan 0.000 0.514 288 T N -1.316 113.074 114.554 -0.274 0.000 2.813 288 T HA 0.619 4.970 4.350 0.001 0.000 0.297 288 T C 0.728 175.221 174.700 -0.346 0.000 1.036 288 T CA 0.337 62.236 62.100 -0.334 0.000 1.044 288 T CB 1.722 70.373 68.868 -0.363 0.000 0.993 288 T HN 0.459 nan 8.240 nan 0.000 0.535 289 S N 0.038 115.448 115.700 -0.483 0.000 2.687 289 S HA 0.693 5.164 4.470 0.001 0.000 0.283 289 S C -0.232 174.109 174.600 -0.432 0.000 1.170 289 S CA -0.787 57.126 58.200 -0.478 0.000 1.008 289 S CB 1.470 64.312 63.200 -0.597 0.000 1.026 289 S HN 1.007 nan 8.310 nan 0.000 0.541 290 V N 1.969 121.809 119.914 -0.124 0.000 3.049 290 V HA 0.823 4.943 4.120 0.001 0.000 0.309 290 V C -2.007 174.240 176.094 0.255 0.000 1.148 290 V CA -0.910 61.422 62.300 0.053 0.000 0.990 290 V CB 1.868 33.675 31.823 -0.027 0.000 1.039 290 V HN 0.999 nan 8.190 nan 0.000 0.430 291 W N 4.608 126.024 121.300 0.193 0.000 2.666 291 W HA 0.750 5.410 4.660 0.001 0.000 0.334 291 W C -2.282 174.248 176.519 0.018 0.000 1.051 291 W CA -1.345 55.912 57.345 -0.146 0.000 1.224 291 W CB 1.321 30.663 29.460 -0.197 0.000 1.405 291 W HN 0.792 nan 8.180 nan 0.000 0.513 292 Y N 2.592 122.812 120.300 -0.133 0.000 2.396 292 Y HA 0.333 4.884 4.550 0.002 0.000 0.332 292 Y C -1.498 174.453 175.900 0.086 0.000 1.034 292 Y CA -0.801 57.230 58.100 -0.116 0.000 1.057 292 Y CB 1.798 40.183 38.460 -0.125 0.000 1.220 292 Y HN 0.673 nan 8.280 nan 0.000 0.440 293 H N 4.207 123.285 119.070 0.013 0.000 2.609 293 H HA 0.639 5.196 4.556 0.002 0.000 0.344 293 H C -1.700 173.650 175.328 0.036 0.000 1.040 293 H CA -0.628 55.507 56.048 0.145 0.000 1.216 293 H CB 1.465 31.412 29.762 0.309 0.000 1.529 293 H HN 0.477 nan 8.280 nan 0.000 0.519 294 V N 7.491 127.239 119.914 -0.277 0.000 2.408 294 V HA -0.003 4.118 4.120 0.001 0.000 0.267 294 V C 1.026 177.029 176.094 -0.151 0.000 1.047 294 V CA -0.181 62.019 62.300 -0.167 0.000 0.937 294 V CB 0.838 32.634 31.823 -0.045 0.000 0.999 294 V HN 0.772 nan 8.190 nan 0.000 0.472 295 L N 7.122 128.324 121.223 -0.034 0.000 2.068 295 L HA 0.226 4.567 4.340 0.001 0.000 0.204 295 L C 0.503 177.494 176.870 0.202 0.000 1.076 295 L CA 1.479 56.408 54.840 0.148 0.000 0.753 295 L CB 0.018 42.183 42.059 0.178 0.000 0.910 295 L HN 0.762 nan 8.230 nan 0.000 0.439 296 W N -2.488 118.880 121.300 0.112 0.000 3.213 296 W HA 0.553 5.213 4.660 0.001 0.000 0.318 296 W C -0.012 176.560 176.519 0.088 0.000 1.248 296 W CA -0.666 56.738 57.345 0.098 0.000 1.187 296 W CB -0.049 29.477 29.460 0.110 0.000 1.403 296 W HN 0.339 nan 8.180 nan 0.000 0.556 297 G N 1.159 110.231 108.800 0.454 0.000 2.548 297 G HA2 -0.008 3.953 3.960 0.001 0.000 0.208 297 G HA3 -0.008 3.953 3.960 0.001 0.000 0.208 297 G C -1.440 173.562 174.900 0.171 0.000 1.308 297 G CA 0.034 45.335 45.100 0.335 0.000 0.924 297 G HN 1.013 nan 8.290 nan 0.000 0.540 298 E N -0.471 119.810 120.200 0.135 0.000 2.352 298 E HA 0.581 4.932 4.350 0.001 0.000 0.280 298 E C -1.134 175.527 176.600 0.103 0.000 0.930 298 E CA -0.942 55.516 56.400 0.097 0.000 0.765 298 E CB 1.263 31.011 29.700 0.080 0.000 1.219 298 E HN 0.410 nan 8.360 nan 0.000 0.434 299 K N 3.444 123.913 120.400 0.116 0.000 2.316 299 K HA 0.558 4.879 4.320 0.001 0.000 0.251 299 K C -0.755 175.904 176.600 0.097 0.000 0.934 299 K CA -0.723 55.635 56.287 0.117 0.000 0.802 299 K CB 1.723 34.363 32.500 0.234 0.000 1.171 299 K HN 0.527 nan 8.250 nan 0.000 0.426 300 I N 3.038 123.608 120.570 -0.001 0.000 2.410 300 I HA 0.329 4.500 4.170 0.001 0.000 0.286 300 I C -0.622 175.304 176.117 -0.318 0.000 1.009 300 I CA -0.703 60.535 61.300 -0.103 0.000 1.111 300 I CB 0.865 38.791 38.000 -0.125 0.000 1.262 300 I HN 0.347 nan 8.210 nan 0.000 0.443 301 F N 5.101 124.772 119.950 -0.465 0.000 2.399 301 F HA 0.408 4.935 4.527 0.001 0.000 0.334 301 F C -0.421 175.003 175.800 -0.627 0.000 1.097 301 F CA -0.538 57.205 58.000 -0.428 0.000 1.076 301 F CB 1.087 39.913 39.000 -0.291 0.000 1.162 301 F HN 0.277 nan 8.300 nan 0.000 0.495 302 Y N 3.960 124.329 120.300 0.114 0.000 2.402 302 Y HA 0.484 5.035 4.550 0.001 0.000 0.332 302 Y C -0.501 175.591 175.900 0.320 0.000 0.960 302 Y CA -0.750 57.421 58.100 0.119 0.000 1.228 302 Y CB 0.750 39.239 38.460 0.049 0.000 1.120 302 Y HN 0.291 nan 8.280 nan 0.000 0.491 303 L N 5.285 126.760 121.223 0.421 0.000 2.309 303 L HA 0.625 4.966 4.340 0.001 0.000 0.282 303 L C -0.506 176.691 176.870 0.544 0.000 1.036 303 L CA -0.512 54.641 54.840 0.522 0.000 0.806 303 L CB 1.427 43.766 42.059 0.468 0.000 1.220 303 L HN 0.522 nan 8.230 nan 0.000 0.429 304 I N 2.944 123.780 120.570 0.443 0.000 2.499 304 I HA 0.263 4.434 4.170 0.001 0.000 0.288 304 I C -0.165 175.805 176.117 -0.246 0.000 1.048 304 I CA -0.735 60.653 61.300 0.147 0.000 1.062 304 I CB 2.141 40.171 38.000 0.049 0.000 1.238 304 I HN 0.550 nan 8.210 nan 0.000 0.426 305 K N 8.221 128.315 120.400 -0.510 0.000 2.451 305 K HA 0.166 4.487 4.320 0.001 0.000 0.280 305 K C -1.929 174.211 176.600 -0.766 0.000 1.020 305 K CA -1.018 54.559 56.287 -1.183 0.000 1.008 305 K CB 0.691 32.832 32.500 -0.599 0.000 0.917 305 K HN 0.243 nan 8.250 nan 0.000 0.478 306 P HA -0.001 nan 4.420 nan 0.000 0.225 306 P C -0.520 176.610 177.300 -0.284 0.000 1.768 306 P CA -0.264 62.549 63.100 -0.479 0.000 0.943 306 P CB -0.471 30.953 31.700 -0.460 0.000 1.936 307 T N -2.496 111.922 114.554 -0.226 0.000 2.813 307 T HA 0.082 4.433 4.350 0.001 0.000 0.297 307 T C 1.032 175.680 174.700 -0.088 0.000 1.036 307 T CA -0.271 61.752 62.100 -0.128 0.000 1.044 307 T CB 0.765 69.575 68.868 -0.096 0.000 0.993 307 T HN -0.074 nan 8.240 nan 0.000 0.535 308 D N -0.026 120.342 120.400 -0.055 0.000 2.182 308 D HA -0.115 4.526 4.640 0.001 0.000 0.201 308 D C 1.833 178.122 176.300 -0.019 0.000 0.986 308 D CA 1.363 55.344 54.000 -0.032 0.000 0.847 308 D CB -0.166 40.623 40.800 -0.019 0.000 0.942 308 D HN 0.893 nan 8.370 nan 0.000 0.467 309 E N 0.313 120.498 120.200 -0.025 0.000 2.028 309 E HA -0.165 4.186 4.350 0.001 0.000 0.191 309 E C 1.611 178.213 176.600 0.005 0.000 0.988 309 E CA 0.839 57.231 56.400 -0.014 0.000 0.799 309 E CB 0.141 29.824 29.700 -0.029 0.000 0.755 309 E HN 0.078 nan 8.360 nan 0.000 0.447 310 N N 0.772 119.462 118.700 -0.016 0.000 2.166 310 N HA -0.141 4.600 4.740 0.001 0.000 0.186 310 N C 2.050 177.618 175.510 0.097 0.000 1.019 310 N CA 0.870 53.940 53.050 0.033 0.000 0.856 310 N CB -0.301 38.157 38.487 -0.047 0.000 0.993 310 N HN 0.234 nan 8.380 nan 0.000 0.426 311 L N 0.731 121.964 121.223 0.017 0.000 1.994 311 L HA -0.138 4.203 4.340 0.001 0.000 0.208 311 L C 2.483 179.423 176.870 0.116 0.000 1.071 311 L CA 1.318 56.179 54.840 0.036 0.000 0.745 311 L CB -0.689 41.360 42.059 -0.017 0.000 0.892 311 L HN 0.105 nan 8.230 nan 0.000 0.431 312 A N 0.335 123.201 122.820 0.076 0.000 1.903 312 A HA -0.276 4.045 4.320 0.001 0.000 0.219 312 A C 2.358 180.011 177.584 0.115 0.000 1.191 312 A CA 2.133 54.216 52.037 0.077 0.000 0.638 312 A CB -0.638 18.390 19.000 0.046 0.000 0.823 312 A HN 0.383 nan 8.150 nan 0.000 0.451 313 R N -2.495 118.099 120.500 0.157 0.000 2.115 313 R HA -0.104 4.237 4.340 0.001 0.000 0.230 313 R C 2.170 178.671 176.300 0.336 0.000 1.111 313 R CA 1.447 57.686 56.100 0.232 0.000 0.976 313 R CB -0.476 29.954 30.300 0.218 0.000 0.870 313 R HN 0.742 nan 8.270 nan 0.000 0.445 314 Y N 1.867 122.227 120.300 0.100 0.000 2.200 314 Y HA -0.206 4.345 4.550 0.001 0.000 0.290 314 Y C 2.252 178.145 175.900 -0.011 0.000 1.137 314 Y CA 1.737 59.682 58.100 -0.259 0.000 1.163 314 Y CB -0.069 38.159 38.460 -0.386 0.000 0.988 314 Y HN 0.041 nan 8.280 nan 0.000 0.518 315 E N -0.988 119.229 120.200 0.028 0.000 2.150 315 E HA -0.181 4.170 4.350 0.001 0.000 0.193 315 E C 2.302 178.861 176.600 -0.068 0.000 0.985 315 E CA 1.073 57.436 56.400 -0.060 0.000 0.814 315 E CB -0.247 29.477 29.700 0.040 0.000 0.752 315 E HN 0.434 nan 8.360 nan 0.000 0.466 316 S N -0.405 115.308 115.700 0.021 0.000 2.377 316 S HA -0.140 4.331 4.470 0.001 0.000 0.223 316 S C 1.523 176.155 174.600 0.053 0.000 1.030 316 S CA 1.007 59.230 58.200 0.037 0.000 0.970 316 S CB -0.461 62.788 63.200 0.082 0.000 0.830 316 S HN 0.623 nan 8.310 nan 0.000 0.473 317 W N 2.102 123.335 121.300 -0.111 0.000 2.363 317 W HA -0.023 4.638 4.660 0.001 0.000 0.296 317 W C 2.217 178.604 176.519 -0.220 0.000 1.212 317 W CA 1.477 58.758 57.345 -0.108 0.000 1.260 317 W CB -0.702 28.738 29.460 -0.035 0.000 1.131 317 W HN 0.242 nan 8.180 nan 0.000 0.530 318 S N -0.155 115.322 115.700 -0.371 0.000 2.423 318 S HA -0.156 4.315 4.470 0.001 0.000 0.231 318 S C 1.557 175.909 174.600 -0.413 0.000 1.014 318 S CA 1.474 59.319 58.200 -0.592 0.000 0.965 318 S CB -0.583 62.274 63.200 -0.571 0.000 0.785 318 S HN 0.359 nan 8.310 nan 0.000 0.495 319 S N 1.034 116.573 115.700 -0.269 0.000 2.561 319 S HA 0.322 4.793 4.470 0.001 0.000 0.245 319 S C 0.210 174.715 174.600 -0.159 0.000 1.001 319 S CA -0.659 57.427 58.200 -0.189 0.000 1.002 319 S CB 0.034 63.159 63.200 -0.125 0.000 0.805 319 S HN 0.322 nan 8.310 nan 0.000 0.458 320 S N -0.275 115.301 115.700 -0.207 0.000 2.503 320 S HA 0.557 5.027 4.470 0.001 0.000 0.301 320 S C 0.664 175.156 174.600 -0.179 0.000 1.087 320 S CA -0.645 57.467 58.200 -0.147 0.000 1.042 320 S CB 1.667 64.808 63.200 -0.097 0.000 1.043 320 S HN 0.118 nan 8.310 nan 0.000 0.489 321 V N 2.628 122.472 119.914 -0.117 0.000 2.626 321 V HA -0.076 4.045 4.120 0.001 0.000 0.252 321 V C 2.168 178.199 176.094 -0.106 0.000 1.067 321 V CA 2.405 64.638 62.300 -0.111 0.000 1.081 321 V CB -1.065 30.715 31.823 -0.071 0.000 0.686 321 V HN 1.115 nan 8.190 nan 0.000 0.468 322 T N -2.223 112.285 114.554 -0.078 0.000 3.252 322 T HA -0.067 4.284 4.350 0.001 0.000 0.250 322 T C 1.545 176.216 174.700 -0.048 0.000 1.123 322 T CA 0.904 62.985 62.100 -0.033 0.000 1.006 322 T CB -0.106 68.776 68.868 0.022 0.000 0.992 322 T HN 0.679 nan 8.240 nan 0.000 0.547 323 Q N 2.391 122.057 119.800 -0.224 0.000 2.096 323 Q HA -0.248 4.093 4.340 0.001 0.000 0.208 323 Q C 2.252 178.189 176.000 -0.106 0.000 0.993 323 Q CA 2.351 57.867 55.803 -0.478 0.000 0.862 323 Q CB -0.493 27.735 28.738 -0.850 0.000 0.915 323 Q HN 0.764 nan 8.270 nan 0.000 0.416 324 S N -1.005 114.654 115.700 -0.069 0.000 2.507 324 S HA -0.083 4.388 4.470 0.001 0.000 0.235 324 S C 1.016 175.681 174.600 0.108 0.000 0.988 324 S CA 1.075 59.291 58.200 0.027 0.000 0.944 324 S CB 0.052 63.232 63.200 -0.033 0.000 0.762 324 S HN 0.489 nan 8.310 nan 0.000 0.526 325 E N 0.152 120.436 120.200 0.141 0.000 2.498 325 E HA 0.257 4.608 4.350 0.001 0.000 0.203 325 E C -0.848 175.914 176.600 0.270 0.000 1.013 325 E CA -0.104 56.401 56.400 0.174 0.000 0.927 325 E CB 1.114 30.879 29.700 0.108 0.000 1.012 325 E HN 0.281 nan 8.360 nan 0.000 0.482 326 V N 2.208 122.349 119.914 0.379 0.000 2.378 326 V HA 0.179 4.300 4.120 0.001 0.000 0.288 326 V C -0.703 175.753 176.094 0.604 0.000 1.016 326 V CA -0.798 61.772 62.300 0.450 0.000 0.840 326 V CB 0.734 32.835 31.823 0.463 0.000 0.994 326 V HN 0.131 nan 8.190 nan 0.000 0.431 327 F N 5.596 125.743 119.950 0.329 0.000 2.494 327 F HA 0.203 4.731 4.527 0.001 0.000 0.369 327 F C 0.897 176.716 175.800 0.032 0.000 1.098 327 F CA -0.857 57.340 58.000 0.327 0.000 1.154 327 F CB 0.479 39.612 39.000 0.221 0.000 1.103 327 F HN 0.574 nan 8.300 nan 0.000 0.549 328 F N 4.975 124.444 119.950 -0.801 0.000 2.307 328 F HA -0.009 4.519 4.527 0.002 0.000 0.301 328 F C 2.021 177.017 175.800 -1.341 0.000 1.076 328 F CA 1.681 58.843 58.000 -1.398 0.000 1.383 328 F CB -0.569 37.115 39.000 -2.194 0.000 1.055 328 F HN 0.541 nan 8.300 nan 0.000 0.526 329 G N -0.456 107.233 108.800 -1.851 0.000 2.470 329 G HA2 -0.250 3.711 3.960 0.001 0.000 0.220 329 G HA3 -0.250 3.711 3.960 0.001 0.000 0.220 329 G C 1.259 175.834 174.900 -0.543 0.000 1.121 329 G CA 0.984 45.386 45.100 -1.164 0.000 0.766 329 G HN 0.321 nan 8.290 nan 0.000 0.553 330 D N 0.044 120.226 120.400 -0.363 0.000 2.355 330 D HA 0.031 4.672 4.640 0.001 0.000 0.218 330 D C 1.859 177.975 176.300 -0.308 0.000 1.004 330 D CA 0.459 54.361 54.000 -0.164 0.000 0.880 330 D CB 0.208 41.022 40.800 0.024 0.000 0.911 330 D HN 0.140 nan 8.370 nan 0.000 0.528 331 K N 0.566 120.617 120.400 -0.582 0.000 2.404 331 K HA 0.121 4.442 4.320 0.001 0.000 0.194 331 K C 0.659 176.952 176.600 -0.512 0.000 1.023 331 K CA -0.011 55.962 56.287 -0.523 0.000 1.094 331 K CB 0.750 32.888 32.500 -0.603 0.000 0.841 331 K HN 0.136 nan 8.250 nan 0.000 0.523 332 V N -3.005 116.591 119.914 -0.531 0.000 3.102 332 V HA 0.388 4.509 4.120 0.001 0.000 0.312 332 V C 0.543 176.481 176.094 -0.259 0.000 1.135 332 V CA -0.842 61.228 62.300 -0.384 0.000 1.022 332 V CB 2.013 33.567 31.823 -0.449 0.000 1.056 332 V HN -0.248 nan 8.190 nan 0.000 0.436 333 D N 0.736 121.024 120.400 -0.187 0.000 2.104 333 D HA 0.003 4.644 4.640 0.001 0.000 0.194 333 D C 0.466 176.669 176.300 -0.161 0.000 0.994 333 D CA 1.838 55.755 54.000 -0.139 0.000 0.830 333 D CB 0.062 40.806 40.800 -0.093 0.000 0.959 333 D HN 0.661 nan 8.370 nan 0.000 0.452 334 K N -0.747 119.520 120.400 -0.222 0.000 2.513 334 K HA 0.411 4.732 4.320 0.001 0.000 0.251 334 K C -1.471 174.876 176.600 -0.422 0.000 0.939 334 K CA -0.550 55.526 56.287 -0.351 0.000 0.793 334 K CB 2.930 35.123 32.500 -0.511 0.000 1.241 334 K HN -0.059 nan 8.250 nan 0.000 0.431 335 C N 4.462 123.599 119.300 -0.272 0.000 2.294 335 C HA 0.469 4.930 4.460 0.001 0.000 0.319 335 C C -0.793 174.210 174.990 0.021 0.000 1.164 335 C CA -0.688 58.301 59.018 -0.048 0.000 1.497 335 C CB -1.152 26.690 27.740 0.170 0.000 2.061 335 C HN 0.715 nan 8.230 nan 0.000 0.438 336 Y N 3.854 124.294 120.300 0.234 0.000 2.335 336 Y HA 0.328 4.879 4.550 0.001 0.000 0.331 336 Y C 0.674 176.636 175.900 0.103 0.000 1.094 336 Y CA 0.137 58.352 58.100 0.191 0.000 1.253 336 Y CB 0.636 39.203 38.460 0.177 0.000 1.203 336 Y HN 0.565 nan 8.280 nan 0.000 0.508 337 K N 3.486 124.012 120.400 0.211 0.000 2.248 337 K HA 0.505 4.826 4.320 0.001 0.000 0.281 337 K C -1.399 175.195 176.600 -0.009 0.000 1.054 337 K CA -0.463 55.808 56.287 -0.027 0.000 0.903 337 K CB 0.576 33.099 32.500 0.039 0.000 1.077 337 K HN 0.814 nan 8.250 nan 0.000 0.474 338 C N 5.787 125.028 119.300 -0.099 0.000 2.316 338 C HA 0.435 4.896 4.460 0.001 0.000 0.324 338 C C -0.677 174.269 174.990 -0.074 0.000 1.226 338 C CA -0.615 58.362 59.018 -0.069 0.000 1.450 338 C CB 0.160 27.840 27.740 -0.099 0.000 2.123 338 C HN 0.644 nan 8.230 nan 0.000 0.454 339 V N 7.292 127.173 119.914 -0.056 0.000 2.432 339 V HA 0.276 4.397 4.120 0.001 0.000 0.271 339 V C 0.195 176.246 176.094 -0.072 0.000 1.046 339 V CA -0.075 62.198 62.300 -0.046 0.000 0.945 339 V CB 1.316 33.117 31.823 -0.036 0.000 0.992 339 V HN 0.690 nan 8.190 nan 0.000 0.471 340 V N 6.784 126.681 119.914 -0.028 0.000 2.311 340 V HA 0.338 4.459 4.120 0.001 0.000 0.275 340 V C 0.348 176.396 176.094 -0.077 0.000 1.022 340 V CA -0.735 61.534 62.300 -0.051 0.000 0.830 340 V CB 0.804 32.654 31.823 0.045 0.000 1.012 340 V HN 0.826 nan 8.190 nan 0.000 0.452 341 K N 2.544 122.776 120.400 -0.280 0.000 2.109 341 K HA 0.420 4.741 4.320 0.001 0.000 0.243 341 K C 0.214 176.762 176.600 -0.086 0.000 1.006 341 K CA -0.724 55.433 56.287 -0.217 0.000 0.917 341 K CB 1.077 33.379 32.500 -0.331 0.000 1.081 341 K HN 0.696 nan 8.250 nan 0.000 0.468 342 Q N 0.284 120.097 119.800 0.022 0.000 2.310 342 Q HA -0.101 4.240 4.340 0.001 0.000 0.315 342 Q C 0.625 176.716 176.000 0.152 0.000 1.081 342 Q CA 1.514 57.369 55.803 0.086 0.000 0.981 342 Q CB -0.000 28.828 28.738 0.150 0.000 1.184 342 Q HN 0.818 nan 8.270 nan 0.000 0.389 343 G N 2.528 111.357 108.800 0.047 0.000 2.253 343 G HA2 -0.282 3.679 3.960 0.001 0.000 0.251 343 G HA3 -0.282 3.679 3.960 0.001 0.000 0.251 343 G C -0.346 174.603 174.900 0.083 0.000 0.998 343 G CA 0.452 45.621 45.100 0.116 0.000 0.621 343 G HN 0.804 nan 8.290 nan 0.000 0.524 344 H N 0.810 119.802 119.070 -0.130 0.000 2.551 344 H HA 0.640 5.196 4.556 0.001 0.000 0.358 344 H C 0.251 175.549 175.328 -0.050 0.000 1.151 344 H CA 0.950 56.970 56.048 -0.046 0.000 1.374 344 H CB 1.188 30.930 29.762 -0.033 0.000 1.473 344 H HN 0.138 nan 8.280 nan 0.000 0.574 345 T N 3.125 117.791 114.554 0.188 0.000 2.840 345 T HA 0.356 4.707 4.350 0.001 0.000 0.287 345 T C -0.839 173.895 174.700 0.057 0.000 0.991 345 T CA -0.682 61.534 62.100 0.194 0.000 0.964 345 T CB 0.925 69.966 68.868 0.290 0.000 0.954 345 T HN 0.243 nan 8.240 nan 0.000 0.438 346 L N 3.724 124.903 121.223 -0.073 0.000 2.329 346 L HA 0.779 5.119 4.340 0.001 0.000 0.279 346 L C -1.752 174.963 176.870 -0.259 0.000 1.014 346 L CA -0.627 54.120 54.840 -0.155 0.000 0.814 346 L CB 0.627 42.460 42.059 -0.378 0.000 1.257 346 L HN 0.527 nan 8.230 nan 0.000 0.424 347 F N 4.763 124.728 119.950 0.026 0.000 2.427 347 F HA 0.568 5.095 4.527 0.001 0.000 0.348 347 F C -0.220 175.622 175.800 0.069 0.000 1.125 347 F CA -0.735 57.364 58.000 0.165 0.000 0.989 347 F CB 1.870 40.999 39.000 0.216 0.000 1.165 347 F HN 0.104 nan 8.300 nan 0.000 0.442 348 V N 5.850 125.817 119.914 0.089 0.000 2.398 348 V HA 0.441 4.562 4.120 0.001 0.000 0.286 348 V C -2.031 173.910 176.094 -0.255 0.000 1.026 348 V CA -1.813 60.361 62.300 -0.209 0.000 0.868 348 V CB 1.537 33.146 31.823 -0.357 0.000 0.982 348 V HN 0.494 nan 8.190 nan 0.000 0.443 349 P HA 0.215 nan 4.420 nan 0.000 0.279 349 P C -0.152 176.982 177.300 -0.277 0.000 1.276 349 P CA -0.323 62.241 63.100 -0.894 0.000 0.801 349 P CB 0.441 31.223 31.700 -1.530 0.000 1.127 350 T N 0.184 114.601 114.554 -0.229 0.000 2.867 350 T HA 0.179 4.530 4.350 0.001 0.000 0.290 350 T C 1.489 176.205 174.700 0.026 0.000 1.025 350 T CA 1.610 63.645 62.100 -0.107 0.000 1.146 350 T CB -1.062 67.726 68.868 -0.133 0.000 1.024 350 T HN 0.868 nan 8.240 nan 0.000 0.519 351 G N 2.032 110.813 108.800 -0.031 0.000 2.220 351 G HA2 -0.260 3.701 3.960 0.001 0.000 0.269 351 G HA3 -0.260 3.701 3.960 0.001 0.000 0.269 351 G C 0.082 174.924 174.900 -0.096 0.000 0.977 351 G CA -0.093 44.959 45.100 -0.080 0.000 0.634 351 G HN 0.738 nan 8.290 nan 0.000 0.539 352 W N 0.968 122.191 121.300 -0.128 0.000 2.322 352 W HA 0.559 5.220 4.660 0.002 0.000 0.328 352 W C 1.035 177.553 176.519 -0.002 0.000 1.395 352 W CA -0.330 56.976 57.345 -0.065 0.000 1.267 352 W CB 0.192 29.607 29.460 -0.074 0.000 1.259 352 W HN 0.146 nan 8.180 nan 0.000 0.560 353 I N 6.597 127.187 120.570 0.034 0.000 2.371 353 I HA 0.164 4.335 4.170 0.001 0.000 0.290 353 I C 0.414 176.674 176.117 0.238 0.000 1.028 353 I CA -0.305 60.953 61.300 -0.070 0.000 1.345 353 I CB 0.326 38.201 38.000 -0.208 0.000 1.407 353 I HN 0.400 nan 8.210 nan 0.000 0.501 354 H N 4.564 123.638 119.070 0.006 0.000 3.037 354 H HA 0.849 5.405 4.556 0.001 0.000 0.355 354 H C -1.730 173.480 175.328 -0.198 0.000 1.263 354 H CA -1.276 54.820 56.048 0.080 0.000 1.129 354 H CB 1.380 31.192 29.762 0.084 0.000 1.861 354 H HN 0.585 nan 8.280 nan 0.000 0.546 355 A N 1.220 123.853 122.820 -0.311 0.000 2.384 355 A HA 0.714 5.035 4.320 0.001 0.000 0.312 355 A C -1.043 176.381 177.584 -0.266 0.000 1.113 355 A CA -0.647 51.042 52.037 -0.579 0.000 0.779 355 A CB 1.895 20.169 19.000 -1.210 0.000 1.307 355 A HN 0.432 nan 8.150 nan 0.000 0.436 356 V N 0.953 120.635 119.914 -0.387 0.000 2.760 356 V HA 0.565 4.686 4.120 0.001 0.000 0.309 356 V C -1.170 174.848 176.094 -0.128 0.000 1.077 356 V CA -0.424 61.635 62.300 -0.403 0.000 0.910 356 V CB 1.560 32.965 31.823 -0.697 0.000 1.008 356 V HN 0.879 nan 8.190 nan 0.000 0.424 357 L N 3.450 124.718 121.223 0.075 0.000 2.356 357 L HA 0.678 5.019 4.340 0.001 0.000 0.277 357 L C 0.239 177.180 176.870 0.118 0.000 0.996 357 L CA 0.359 55.350 54.840 0.251 0.000 0.822 357 L CB 2.152 44.479 42.059 0.447 0.000 1.256 357 L HN 0.718 nan 8.230 nan 0.000 0.413 358 T N 2.891 117.520 114.554 0.125 0.000 2.855 358 T HA 0.099 4.450 4.350 0.001 0.000 0.290 358 T C 1.383 176.161 174.700 0.130 0.000 0.941 358 T CA 0.490 62.658 62.100 0.113 0.000 1.030 358 T CB 0.259 69.201 68.868 0.124 0.000 0.935 358 T HN 0.808 nan 8.240 nan 0.000 0.564 359 S N 2.857 118.629 115.700 0.119 0.000 2.481 359 S HA -0.041 4.430 4.470 0.001 0.000 0.231 359 S C 0.655 175.319 174.600 0.107 0.000 0.996 359 S CA 0.007 58.276 58.200 0.115 0.000 0.942 359 S CB -0.230 63.032 63.200 0.102 0.000 0.768 359 S HN 0.847 nan 8.310 nan 0.000 0.520 360 Q N -0.536 119.337 119.800 0.122 0.000 2.527 360 Q HA 0.357 4.698 4.340 0.001 0.000 0.280 360 Q C -2.198 173.914 176.000 0.187 0.000 0.977 360 Q CA -1.076 54.806 55.803 0.132 0.000 0.837 360 Q CB 0.123 28.937 28.738 0.127 0.000 1.454 360 Q HN -0.069 nan 8.270 nan 0.000 0.387 361 D N 1.078 121.603 120.400 0.207 0.000 2.923 361 D HA 0.019 4.660 4.640 0.001 0.000 0.220 361 D C -0.735 175.867 176.300 0.502 0.000 1.099 361 D CA 0.796 55.010 54.000 0.357 0.000 0.807 361 D CB 0.323 41.335 40.800 0.354 0.000 1.155 361 D HN 0.613 nan 8.370 nan 0.000 0.524 362 C N 4.515 124.005 119.300 0.317 0.000 2.797 362 C HA 0.727 5.188 4.460 0.001 0.000 0.306 362 C C -0.823 173.831 174.990 -0.560 0.000 1.207 362 C CA -0.848 58.110 59.018 -0.100 0.000 1.507 362 C CB 1.190 28.931 27.740 0.002 0.000 2.028 362 C HN 0.707 nan 8.230 nan 0.000 0.475 363 M N 5.011 123.909 119.600 -1.170 0.000 2.259 363 M HA 0.723 5.204 4.480 0.001 0.000 0.304 363 M C -0.637 175.190 176.300 -0.789 0.000 1.019 363 M CA -0.010 54.653 55.300 -1.062 0.000 0.922 363 M CB 1.578 33.355 32.600 -1.371 0.000 1.600 363 M HN 0.999 nan 8.290 nan 0.000 0.433 364 A N 3.821 126.211 122.820 -0.718 0.000 2.569 364 A HA 0.925 5.246 4.320 0.001 0.000 0.290 364 A C -2.039 175.005 177.584 -0.900 0.000 1.136 364 A CA -0.539 51.113 52.037 -0.641 0.000 0.710 364 A CB 1.405 20.054 19.000 -0.586 0.000 1.303 364 A HN 0.777 nan 8.150 nan 0.000 0.413 365 F N -0.482 119.326 119.950 -0.238 0.000 2.563 365 F HA 0.766 5.294 4.527 0.002 0.000 0.316 365 F C 0.778 176.240 175.800 -0.563 0.000 1.076 365 F CA 0.138 58.043 58.000 -0.158 0.000 0.921 365 F CB 2.910 42.000 39.000 0.149 0.000 1.209 365 F HN 0.952 nan 8.300 nan 0.000 0.462 366 G N -0.275 108.165 108.800 -0.600 0.000 2.649 366 G HA2 0.671 4.632 3.960 0.001 0.000 0.290 366 G HA3 0.671 4.632 3.960 0.001 0.000 0.290 366 G C -1.560 172.697 174.900 -1.070 0.000 1.426 366 G CA -0.548 43.777 45.100 -1.292 0.000 0.794 366 G HN 0.970 nan 8.290 nan 0.000 0.483 367 G N -0.744 107.330 108.800 -1.210 0.000 2.673 367 G HA2 0.543 4.504 3.960 0.001 0.000 0.292 367 G HA3 0.543 4.504 3.960 0.001 0.000 0.292 367 G C -1.811 173.179 174.900 0.149 0.000 1.450 367 G CA -0.802 44.199 45.100 -0.165 0.000 0.837 367 G HN 0.644 nan 8.290 nan 0.000 0.505 368 N N -0.828 118.113 118.700 0.402 0.000 2.370 368 N HA 0.856 5.597 4.740 0.001 0.000 0.303 368 N C -0.968 174.858 175.510 0.527 0.000 1.103 368 N CA -0.499 52.738 53.050 0.312 0.000 0.848 368 N CB 2.050 40.627 38.487 0.150 0.000 1.235 368 N HN 0.659 nan 8.380 nan 0.000 0.496 369 F N -1.314 118.808 119.950 0.286 0.000 2.665 369 F HA 0.572 5.100 4.527 0.002 0.000 0.308 369 F C -1.990 173.914 175.800 0.173 0.000 1.112 369 F CA -1.181 57.002 58.000 0.306 0.000 0.972 369 F CB 0.873 40.074 39.000 0.334 0.000 1.295 369 F HN 0.136 nan 8.300 nan 0.000 0.440 370 L N 3.029 124.380 121.223 0.212 0.000 2.352 370 L HA 0.764 5.105 4.340 0.001 0.000 0.269 370 L C -0.463 176.183 176.870 -0.374 0.000 1.034 370 L CA -0.761 53.849 54.840 -0.384 0.000 0.806 370 L CB 1.781 43.449 42.059 -0.652 0.000 1.244 370 L HN 1.014 nan 8.230 nan 0.000 0.447 371 H N -1.745 116.922 119.070 -0.672 0.000 2.917 371 H HA 0.391 4.947 4.556 0.001 0.000 0.296 371 H C -0.649 174.697 175.328 0.029 0.000 1.387 371 H CA -0.971 54.969 56.048 -0.181 0.000 1.155 371 H CB 0.473 30.389 29.762 0.256 0.000 1.857 371 H HN 0.264 nan 8.280 nan 0.000 0.549 372 N N -0.328 118.777 118.700 0.675 0.000 2.398 372 N HA 0.069 4.810 4.740 0.001 0.000 0.188 372 N C 1.161 176.991 175.510 0.533 0.000 1.122 372 N CA 0.365 53.810 53.050 0.659 0.000 0.866 372 N CB 0.284 39.163 38.487 0.654 0.000 0.970 372 N HN 0.542 nan 8.380 nan 0.000 0.462 373 L N 0.043 121.603 121.223 0.561 0.000 2.240 373 L HA 0.047 4.388 4.340 0.001 0.000 0.211 373 L C 0.101 177.120 176.870 0.249 0.000 1.106 373 L CA 0.807 55.803 54.840 0.260 0.000 0.793 373 L CB -0.011 42.135 42.059 0.145 0.000 0.927 373 L HN 0.034 nan 8.230 nan 0.000 0.446 374 N N -0.330 118.495 118.700 0.209 0.000 2.646 374 N HA 0.273 5.014 4.740 0.001 0.000 0.303 374 N C 0.934 176.453 175.510 0.015 0.000 1.921 374 N CA -0.015 53.092 53.050 0.095 0.000 0.872 374 N CB 0.932 39.452 38.487 0.055 0.000 1.327 374 N HN 0.156 nan 8.380 nan 0.000 0.492 375 I N 0.022 120.649 120.570 0.094 0.000 2.163 375 I HA -0.193 3.978 4.170 0.001 0.000 0.243 375 I C 2.514 178.679 176.117 0.079 0.000 1.085 375 I CA 1.591 62.953 61.300 0.103 0.000 1.347 375 I CB -0.294 37.842 38.000 0.225 0.000 1.044 375 I HN 0.288 nan 8.210 nan 0.000 0.408 376 G N 0.942 109.786 108.800 0.074 0.000 2.491 376 G HA2 -0.364 3.597 3.960 0.001 0.000 0.218 376 G HA3 -0.364 3.597 3.960 0.001 0.000 0.218 376 G C 1.639 176.563 174.900 0.040 0.000 1.180 376 G CA 1.260 46.392 45.100 0.052 0.000 0.774 376 G HN 0.239 nan 8.290 nan 0.000 0.562 377 M N 0.564 120.176 119.600 0.021 0.000 2.159 377 M HA -0.013 4.468 4.480 0.001 0.000 0.263 377 M C 2.588 178.883 176.300 -0.007 0.000 1.063 377 M CA 1.594 56.892 55.300 -0.004 0.000 1.110 377 M CB -0.525 32.061 32.600 -0.023 0.000 1.374 377 M HN 0.363 nan 8.290 nan 0.000 0.411 378 Q N -0.467 119.322 119.800 -0.019 0.000 2.084 378 Q HA -0.159 4.181 4.340 0.001 0.000 0.202 378 Q C 2.125 178.212 176.000 0.146 0.000 0.978 378 Q CA 1.810 57.613 55.803 -0.000 0.000 0.844 378 Q CB -0.352 28.330 28.738 -0.093 0.000 0.898 378 Q HN 0.516 nan 8.270 nan 0.000 0.426 379 L N 0.069 121.410 121.223 0.196 0.000 2.046 379 L HA -0.190 4.151 4.340 0.001 0.000 0.208 379 L C 2.591 179.577 176.870 0.194 0.000 1.077 379 L CA 1.064 56.070 54.840 0.276 0.000 0.747 379 L CB -0.345 41.824 42.059 0.182 0.000 0.896 379 L HN 0.177 nan 8.230 nan 0.000 0.432 380 R N -0.734 119.825 120.500 0.099 0.000 2.091 380 R HA -0.174 4.167 4.340 0.001 0.000 0.238 380 R C 2.349 178.672 176.300 0.038 0.000 1.136 380 R CA 1.858 57.993 56.100 0.058 0.000 0.959 380 R CB -0.646 29.668 30.300 0.022 0.000 0.856 380 R HN 0.448 nan 8.270 nan 0.000 0.437 381 C N -0.625 118.685 119.300 0.017 0.000 2.440 381 C HA -0.098 4.362 4.460 0.001 0.000 0.278 381 C C 2.427 177.399 174.990 -0.031 0.000 1.295 381 C CA 0.086 59.093 59.018 -0.018 0.000 1.738 381 C CB -1.053 26.658 27.740 -0.049 0.000 1.987 381 C HN 0.498 nan 8.230 nan 0.000 0.492 382 Y N 2.201 122.389 120.300 -0.187 0.000 2.145 382 Y HA -0.183 4.368 4.550 0.001 0.000 0.286 382 Y C 2.332 178.159 175.900 -0.122 0.000 1.145 382 Y CA 1.967 59.871 58.100 -0.327 0.000 1.148 382 Y CB -0.574 37.489 38.460 -0.662 0.000 0.981 382 Y HN 0.403 nan 8.280 nan 0.000 0.507 383 E N -0.206 119.969 120.200 -0.042 0.000 2.110 383 E HA -0.268 4.083 4.350 0.001 0.000 0.193 383 E C 2.282 178.819 176.600 -0.104 0.000 0.988 383 E CA 1.462 57.822 56.400 -0.067 0.000 0.804 383 E CB -0.274 29.480 29.700 0.089 0.000 0.745 383 E HN 0.593 nan 8.360 nan 0.000 0.458 384 M N 0.830 120.393 119.600 -0.062 0.000 2.099 384 M HA -0.209 4.272 4.480 0.001 0.000 0.262 384 M C 1.816 178.073 176.300 -0.071 0.000 1.067 384 M CA 1.670 56.950 55.300 -0.034 0.000 1.124 384 M CB 0.094 32.707 32.600 0.021 0.000 1.353 384 M HN -0.032 nan 8.290 nan 0.000 0.410 385 E N 0.219 120.350 120.200 -0.115 0.000 2.118 385 E HA -0.228 4.123 4.350 0.001 0.000 0.195 385 E C 1.923 178.411 176.600 -0.187 0.000 0.992 385 E CA 1.527 57.850 56.400 -0.128 0.000 0.804 385 E CB -0.005 29.610 29.700 -0.142 0.000 0.741 385 E HN 0.522 nan 8.360 nan 0.000 0.458 386 K N 0.172 120.395 120.400 -0.295 0.000 2.097 386 K HA -0.081 4.240 4.320 0.001 0.000 0.205 386 K C 2.150 178.669 176.600 -0.135 0.000 1.050 386 K CA 0.822 56.956 56.287 -0.254 0.000 0.938 386 K CB 0.018 32.328 32.500 -0.317 0.000 0.718 386 K HN 0.019 nan 8.250 nan 0.000 0.442 387 R N 0.482 120.920 120.500 -0.103 0.000 2.090 387 R HA -0.010 4.331 4.340 0.001 0.000 0.228 387 R C 1.992 178.251 176.300 -0.068 0.000 1.110 387 R CA 0.920 56.981 56.100 -0.064 0.000 0.973 387 R CB -0.121 30.154 30.300 -0.042 0.000 0.869 387 R HN 0.159 nan 8.270 nan 0.000 0.440 388 L N 0.766 121.943 121.223 -0.076 0.000 2.591 388 L HA 0.070 4.411 4.340 0.001 0.000 0.228 388 L C 0.089 176.909 176.870 -0.084 0.000 1.133 388 L CA 0.214 55.004 54.840 -0.083 0.000 0.880 388 L CB -0.110 41.898 42.059 -0.084 0.000 1.033 388 L HN 0.100 nan 8.230 nan 0.000 0.450 389 K N 0.475 120.825 120.400 -0.085 0.000 3.257 389 K HA -0.142 4.179 4.320 0.001 0.000 0.270 389 K C -0.155 176.402 176.600 -0.072 0.000 0.984 389 K CA 0.260 56.499 56.287 -0.080 0.000 0.739 389 K CB -2.154 30.304 32.500 -0.070 0.000 1.351 389 K HN 0.204 nan 8.250 nan 0.000 0.463 390 T N 1.243 115.756 114.554 -0.068 0.000 2.834 390 T HA 0.127 4.478 4.350 0.001 0.000 0.298 390 T C -1.142 173.534 174.700 -0.040 0.000 0.966 390 T CA -1.219 60.854 62.100 -0.046 0.000 1.141 390 T CB 1.010 69.871 68.868 -0.013 0.000 0.905 390 T HN 0.057 nan 8.240 nan 0.000 0.535 391 P HA -0.031 nan 4.420 nan 0.000 0.225 391 P C 1.046 178.320 177.300 -0.043 0.000 1.148 391 P CA 0.591 63.664 63.100 -0.045 0.000 0.779 391 P CB 0.214 31.883 31.700 -0.052 0.000 0.780 392 D N -0.522 119.867 120.400 -0.019 0.000 2.178 392 D HA -0.110 4.531 4.640 0.001 0.000 0.202 392 D C 2.217 178.502 176.300 -0.025 0.000 0.974 392 D CA 1.128 55.121 54.000 -0.012 0.000 0.841 392 D CB -0.632 40.241 40.800 0.123 0.000 0.953 392 D HN 0.098 nan 8.370 nan 0.000 0.478 393 L N 0.692 121.932 121.223 0.029 0.000 2.351 393 L HA -0.117 4.223 4.340 0.001 0.000 0.220 393 L C 2.666 179.549 176.870 0.022 0.000 1.127 393 L CA 2.331 57.211 54.840 0.066 0.000 0.786 393 L CB -2.492 39.583 42.059 0.027 0.000 0.914 393 L HN 0.271 nan 8.230 nan 0.000 0.443 394 F N -0.684 119.239 119.950 -0.044 0.000 2.604 394 F HA 0.003 4.530 4.527 0.001 0.000 0.298 394 F C 2.385 178.120 175.800 -0.109 0.000 1.131 394 F CA 1.568 59.528 58.000 -0.066 0.000 1.457 394 F CB -0.677 38.286 39.000 -0.062 0.000 1.095 394 F HN 0.505 nan 8.300 nan 0.000 0.574 395 K N -1.648 118.627 120.400 -0.209 0.000 2.262 395 K HA 0.148 4.469 4.320 0.001 0.000 0.200 395 K C 0.047 176.512 176.600 -0.224 0.000 1.049 395 K CA 0.894 56.972 56.287 -0.348 0.000 0.979 395 K CB 0.136 32.122 32.500 -0.855 0.000 0.773 395 K HN 0.527 nan 8.250 nan 0.000 0.474 396 F N 1.563 121.441 119.950 -0.120 0.000 2.449 396 F HA 0.220 4.748 4.527 0.002 0.000 0.329 396 F C -2.193 173.654 175.800 0.077 0.000 1.245 396 F CA -2.514 55.562 58.000 0.127 0.000 1.193 396 F CB 1.268 40.514 39.000 0.410 0.000 1.425 396 F HN -0.101 nan 8.300 nan 0.000 0.544 397 P HA -0.147 nan 4.420 nan 0.000 0.216 397 P C 0.378 177.442 177.300 -0.393 0.000 1.150 397 P CA 1.451 64.386 63.100 -0.275 0.000 0.837 397 P CB 0.016 31.331 31.700 -0.643 0.000 0.786 398 F N -2.117 118.029 119.950 0.326 0.000 2.983 398 F HA 0.306 4.834 4.527 0.001 0.000 0.307 398 F C 1.441 177.459 175.800 0.365 0.000 1.218 398 F CA -0.944 57.178 58.000 0.204 0.000 1.323 398 F CB -1.151 37.933 39.000 0.140 0.000 0.989 398 F HN -0.195 nan 8.300 nan 0.000 0.509 399 F N 1.219 121.340 119.950 0.284 0.000 2.126 399 F HA -0.201 4.327 4.527 0.001 0.000 0.299 399 F C 2.038 177.785 175.800 -0.087 0.000 1.096 399 F CA 2.012 60.024 58.000 0.020 0.000 1.255 399 F CB -0.008 38.790 39.000 -0.337 0.000 0.997 399 F HN 0.132 nan 8.300 nan 0.000 0.479 400 E N 0.135 120.279 120.200 -0.093 0.000 2.106 400 E HA -0.176 4.175 4.350 0.001 0.000 0.192 400 E C 2.383 178.970 176.600 -0.021 0.000 0.984 400 E CA 0.883 57.142 56.400 -0.234 0.000 0.806 400 E CB -0.386 29.038 29.700 -0.459 0.000 0.750 400 E HN 0.526 nan 8.360 nan 0.000 0.458 401 A N 1.316 124.098 122.820 -0.064 0.000 1.877 401 A HA -0.192 4.129 4.320 0.001 0.000 0.216 401 A C 2.198 179.631 177.584 -0.252 0.000 1.186 401 A CA 1.170 53.064 52.037 -0.238 0.000 0.620 401 A CB -0.486 18.119 19.000 -0.660 0.000 0.822 401 A HN 0.246 nan 8.150 nan 0.000 0.443 402 I N -0.268 120.357 120.570 0.091 0.000 2.361 402 I HA -0.209 3.962 4.170 0.001 0.000 0.251 402 I C 2.304 178.354 176.117 -0.112 0.000 1.133 402 I CA 0.914 62.365 61.300 0.251 0.000 1.413 402 I CB -0.654 37.764 38.000 0.697 0.000 1.073 402 I HN 0.416 nan 8.210 nan 0.000 0.424 403 C N -0.329 118.809 119.300 -0.270 0.000 2.425 403 C HA -0.194 4.267 4.460 0.001 0.000 0.277 403 C C 2.483 177.241 174.990 -0.387 0.000 1.280 403 C CA 0.791 59.551 59.018 -0.430 0.000 1.744 403 C CB -1.727 25.800 27.740 -0.355 0.000 1.989 403 C HN 0.711 nan 8.230 nan 0.000 0.491 404 W N -0.353 120.786 121.300 -0.267 0.000 2.381 404 W HA 0.013 4.674 4.660 0.001 0.000 0.301 404 W C 2.384 178.760 176.519 -0.239 0.000 1.205 404 W CA 0.765 57.951 57.345 -0.265 0.000 1.285 404 W CB -0.751 28.508 29.460 -0.334 0.000 1.133 404 W HN 0.235 nan 8.180 nan 0.000 0.521 405 F N -0.526 119.427 119.950 0.005 0.000 2.134 405 F HA -0.276 4.252 4.527 0.002 0.000 0.299 405 F C 2.210 177.849 175.800 -0.267 0.000 1.097 405 F CA 0.902 58.838 58.000 -0.107 0.000 1.264 405 F CB -0.962 37.962 39.000 -0.126 0.000 1.001 405 F HN -0.341 nan 8.300 nan 0.000 0.479 406 V N 0.074 119.813 119.914 -0.292 0.000 2.343 406 V HA -0.317 3.804 4.120 0.001 0.000 0.247 406 V C 2.528 178.336 176.094 -0.476 0.000 1.051 406 V CA 1.754 63.628 62.300 -0.709 0.000 1.036 406 V CB -1.153 29.924 31.823 -1.244 0.000 0.654 406 V HN 0.378 nan 8.190 nan 0.000 0.451 407 A N -0.701 121.928 122.820 -0.319 0.000 2.024 407 A HA -0.264 4.057 4.320 0.001 0.000 0.220 407 A C 2.307 179.821 177.584 -0.117 0.000 1.164 407 A CA 2.048 53.961 52.037 -0.206 0.000 0.643 407 A CB -0.414 18.480 19.000 -0.175 0.000 0.806 407 A HN 0.543 nan 8.150 nan 0.000 0.451 408 K N -0.438 119.921 120.400 -0.068 0.000 2.062 408 K HA -0.056 4.265 4.320 0.001 0.000 0.205 408 K C 1.812 178.369 176.600 -0.070 0.000 1.051 408 K CA 1.213 57.491 56.287 -0.015 0.000 0.941 408 K CB -0.159 32.377 32.500 0.059 0.000 0.719 408 K HN 0.503 nan 8.250 nan 0.000 0.440 409 N N 0.822 119.422 118.700 -0.166 0.000 2.142 409 N HA -0.119 4.622 4.740 0.001 0.000 0.186 409 N C 1.863 177.275 175.510 -0.162 0.000 1.023 409 N CA 0.987 53.927 53.050 -0.184 0.000 0.852 409 N CB -0.022 38.226 38.487 -0.399 0.000 0.998 409 N HN 0.135 nan 8.380 nan 0.000 0.424 410 L N 0.769 121.864 121.223 -0.214 0.000 2.141 410 L HA -0.119 4.221 4.340 0.001 0.000 0.209 410 L C 2.410 179.229 176.870 -0.086 0.000 1.094 410 L CA 0.387 55.145 54.840 -0.137 0.000 0.763 410 L CB -0.347 41.624 42.059 -0.147 0.000 0.908 410 L HN 0.136 nan 8.230 nan 0.000 0.437 411 L N 0.479 121.654 121.223 -0.080 0.000 2.017 411 L HA -0.221 4.120 4.340 0.001 0.000 0.208 411 L C 2.493 179.343 176.870 -0.032 0.000 1.073 411 L CA 1.908 56.716 54.840 -0.052 0.000 0.745 411 L CB -0.595 41.443 42.059 -0.035 0.000 0.894 411 L HN 0.166 nan 8.230 nan 0.000 0.432 412 E N -0.523 119.663 120.200 -0.023 0.000 2.049 412 E HA -0.213 4.138 4.350 0.001 0.000 0.198 412 E C 2.057 178.658 176.600 0.001 0.000 1.007 412 E CA 2.332 58.730 56.400 -0.004 0.000 0.809 412 E CB -0.752 28.951 29.700 0.004 0.000 0.749 412 E HN 0.566 nan 8.360 nan 0.000 0.450 413 T N 1.068 115.620 114.554 -0.003 0.000 2.684 413 T HA -0.138 4.213 4.350 0.001 0.000 0.267 413 T C 1.909 176.613 174.700 0.005 0.000 1.036 413 T CA 1.615 63.720 62.100 0.010 0.000 1.148 413 T CB -0.360 68.513 68.868 0.008 0.000 0.863 413 T HN 0.140 nan 8.240 nan 0.000 0.436 414 L N 0.302 121.515 121.223 -0.016 0.000 2.083 414 L HA -0.107 4.234 4.340 0.001 0.000 0.209 414 L C 2.698 179.562 176.870 -0.011 0.000 1.083 414 L CA 1.388 56.216 54.840 -0.020 0.000 0.752 414 L CB -0.478 41.555 42.059 -0.043 0.000 0.899 414 L HN 0.225 nan 8.230 nan 0.000 0.433 415 K N 0.077 120.470 120.400 -0.012 0.000 2.057 415 K HA -0.183 4.138 4.320 0.001 0.000 0.207 415 K C 2.035 178.636 176.600 0.001 0.000 1.049 415 K CA 1.409 57.690 56.287 -0.010 0.000 0.931 415 K CB -0.043 32.454 32.500 -0.006 0.000 0.714 415 K HN 0.336 nan 8.250 nan 0.000 0.440 416 E N 0.712 120.922 120.200 0.016 0.000 2.077 416 E HA -0.169 4.182 4.350 0.001 0.000 0.193 416 E C 2.059 178.691 176.600 0.052 0.000 0.989 416 E CA 0.951 57.370 56.400 0.032 0.000 0.800 416 E CB -0.013 29.715 29.700 0.047 0.000 0.746 416 E HN 0.209 nan 8.360 nan 0.000 0.452 417 L N 0.200 121.468 121.223 0.074 0.000 2.027 417 L HA -0.228 4.113 4.340 0.001 0.000 0.206 417 L C 3.030 179.929 176.870 0.049 0.000 1.074 417 L CA 1.589 56.511 54.840 0.137 0.000 0.745 417 L CB -0.764 41.372 42.059 0.129 0.000 0.898 417 L HN 0.137 nan 8.230 nan 0.000 0.433 418 R N 1.295 121.800 120.500 0.008 0.000 2.080 418 R HA -0.221 4.120 4.340 0.001 0.000 0.236 418 R C 1.936 178.196 176.300 -0.068 0.000 1.137 418 R CA 1.843 57.926 56.100 -0.028 0.000 0.943 418 R CB -1.848 28.435 30.300 -0.029 0.000 0.846 418 R HN 0.748 nan 8.270 nan 0.000 0.431 419 E N -0.164 120.002 120.200 -0.058 0.000 2.510 419 E HA -0.126 4.225 4.350 0.001 0.000 0.202 419 E C 0.131 176.656 176.600 -0.126 0.000 1.072 419 E CA 1.273 57.629 56.400 -0.074 0.000 0.883 419 E CB -0.036 29.636 29.700 -0.045 0.000 0.818 419 E HN 0.582 nan 8.360 nan 0.000 0.548 420 D N -0.945 119.334 120.400 -0.203 0.000 2.535 420 D HA 0.186 4.827 4.640 0.001 0.000 0.229 420 D C 0.658 176.543 176.300 -0.691 0.000 1.238 420 D CA 0.563 54.331 54.000 -0.387 0.000 0.824 420 D CB 0.686 41.267 40.800 -0.365 0.000 1.045 420 D HN 0.256 nan 8.370 nan 0.000 0.500 421 G N 0.283 108.835 108.800 -0.414 0.000 2.155 421 G HA2 -0.291 3.670 3.960 0.001 0.000 0.257 421 G HA3 -0.291 3.670 3.960 0.001 0.000 0.257 421 G C 0.040 174.785 174.900 -0.258 0.000 0.983 421 G CA 0.129 45.025 45.100 -0.339 0.000 0.676 421 G HN 0.239 nan 8.290 nan 0.000 0.528 422 F N -0.251 119.689 119.950 -0.017 0.000 2.399 422 F HA 0.734 5.262 4.527 0.001 0.000 0.328 422 F C 0.547 176.332 175.800 -0.026 0.000 1.084 422 F CA -1.760 56.229 58.000 -0.019 0.000 1.053 422 F CB 1.507 40.497 39.000 -0.016 0.000 1.209 422 F HN 0.055 nan 8.300 nan 0.000 0.502 423 Q N 2.686 122.602 119.800 0.194 0.000 2.307 423 Q HA 0.490 4.831 4.340 0.001 0.000 0.262 423 Q C -2.606 173.417 176.000 0.039 0.000 0.961 423 Q CA -1.922 53.926 55.803 0.076 0.000 0.882 423 Q CB 1.315 30.081 28.738 0.047 0.000 1.264 423 Q HN 0.257 nan 8.270 nan 0.000 0.446 424 P HA 0.103 nan 4.420 nan 0.000 0.274 424 P C -0.949 176.302 177.300 -0.082 0.000 1.246 424 P CA -0.457 62.614 63.100 -0.050 0.000 0.795 424 P CB 0.577 32.232 31.700 -0.075 0.000 1.006 425 Q N -0.242 119.477 119.800 -0.136 0.000 2.421 425 Q HA 0.033 4.374 4.340 0.001 0.000 0.255 425 Q C 1.184 177.082 176.000 -0.169 0.000 1.013 425 Q CA 0.444 56.169 55.803 -0.130 0.000 0.895 425 Q CB 0.319 28.978 28.738 -0.132 0.000 1.271 425 Q HN 0.452 nan 8.270 nan 0.000 0.460 426 T N 1.451 115.974 114.554 -0.052 0.000 2.635 426 T HA -0.269 4.082 4.350 0.001 0.000 0.267 426 T C 1.533 176.222 174.700 -0.018 0.000 1.040 426 T CA 2.164 64.252 62.100 -0.019 0.000 1.156 426 T CB -0.512 68.380 68.868 0.040 0.000 0.863 426 T HN 0.760 nan 8.240 nan 0.000 0.430 427 Y N 1.083 121.400 120.300 0.028 0.000 2.256 427 Y HA -0.006 4.544 4.550 0.001 0.000 0.288 427 Y C 2.112 178.046 175.900 0.057 0.000 1.155 427 Y CA 0.636 58.764 58.100 0.048 0.000 1.203 427 Y CB -0.808 37.691 38.460 0.064 0.000 0.980 427 Y HN 0.152 nan 8.280 nan 0.000 0.530 428 L N -0.329 120.420 121.223 -0.790 0.000 2.109 428 L HA -0.117 4.224 4.340 0.001 0.000 0.207 428 L C 2.344 179.101 176.870 -0.189 0.000 1.086 428 L CA 0.794 55.326 54.840 -0.514 0.000 0.760 428 L CB -0.251 41.446 42.059 -0.603 0.000 0.910 428 L HN 0.246 nan 8.230 nan 0.000 0.437 429 V N -0.471 119.348 119.914 -0.158 0.000 2.358 429 V HA -0.304 3.817 4.120 0.001 0.000 0.246 429 V C 2.359 178.428 176.094 -0.041 0.000 1.047 429 V CA 1.742 63.991 62.300 -0.085 0.000 1.035 429 V CB -0.518 31.264 31.823 -0.069 0.000 0.658 429 V HN 0.509 nan 8.190 nan 0.000 0.452 430 Q N 0.137 119.929 119.800 -0.012 0.000 2.050 430 Q HA -0.146 4.195 4.340 0.001 0.000 0.202 430 Q C 2.414 178.436 176.000 0.036 0.000 0.980 430 Q CA 1.840 57.657 55.803 0.023 0.000 0.840 430 Q CB -0.644 28.130 28.738 0.059 0.000 0.898 430 Q HN 0.709 nan 8.270 nan 0.000 0.424 431 G N 0.155 108.995 108.800 0.065 0.000 2.446 431 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 431 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 431 G C 1.499 176.422 174.900 0.038 0.000 1.168 431 G CA 1.001 46.156 45.100 0.091 0.000 0.771 431 G HN 0.233 nan 8.290 nan 0.000 0.551 432 V N 0.577 120.491 119.914 -0.000 0.000 2.407 432 V HA -0.145 3.976 4.120 0.001 0.000 0.248 432 V C 2.698 178.779 176.094 -0.022 0.000 1.055 432 V CA 2.184 64.465 62.300 -0.032 0.000 1.049 432 V CB -0.369 31.419 31.823 -0.059 0.000 0.662 432 V HN 0.368 nan 8.190 nan 0.000 0.455 433 K N -0.009 120.383 120.400 -0.015 0.000 2.026 433 K HA -0.160 4.160 4.320 0.001 0.000 0.208 433 K C 2.245 178.854 176.600 0.015 0.000 1.048 433 K CA 1.514 57.803 56.287 0.004 0.000 0.929 433 K CB -0.326 32.170 32.500 -0.007 0.000 0.713 433 K HN 0.457 nan 8.250 nan 0.000 0.439 434 A N 1.031 123.848 122.820 -0.005 0.000 1.930 434 A HA -0.126 4.195 4.320 0.001 0.000 0.217 434 A C 2.064 179.588 177.584 -0.100 0.000 1.175 434 A CA 1.069 53.087 52.037 -0.032 0.000 0.627 434 A CB -0.507 18.494 19.000 0.001 0.000 0.815 434 A HN 0.294 nan 8.150 nan 0.000 0.443 435 L N -1.420 119.745 121.223 -0.097 0.000 2.017 435 L HA -0.220 4.121 4.340 0.001 0.000 0.208 435 L C 2.669 179.357 176.870 -0.303 0.000 1.073 435 L CA 1.989 56.701 54.840 -0.212 0.000 0.745 435 L CB -0.525 41.429 42.059 -0.175 0.000 0.894 435 L HN 0.722 nan 8.230 nan 0.000 0.432 436 H N -0.448 118.472 119.070 -0.250 0.000 2.319 436 H HA -0.186 4.371 4.556 0.001 0.000 0.299 436 H C 2.061 177.229 175.328 -0.268 0.000 1.092 436 H CA 2.395 58.300 56.048 -0.239 0.000 1.302 436 H CB -0.203 29.465 29.762 -0.157 0.000 1.373 436 H HN 0.175 nan 8.280 nan 0.000 0.497 437 T N 0.341 114.674 114.554 -0.368 0.000 2.708 437 T HA -0.127 4.224 4.350 0.001 0.000 0.266 437 T C 2.289 176.695 174.700 -0.489 0.000 1.037 437 T CA 1.503 63.374 62.100 -0.381 0.000 1.146 437 T CB -0.812 67.948 68.868 -0.181 0.000 0.865 437 T HN 0.565 nan 8.240 nan 0.000 0.435 438 A N 1.277 123.757 122.820 -0.567 0.000 1.877 438 A HA -0.022 4.299 4.320 0.001 0.000 0.216 438 A C 2.212 178.916 177.584 -1.467 0.000 1.186 438 A CA 1.248 52.721 52.037 -0.939 0.000 0.620 438 A CB -0.847 17.606 19.000 -0.912 0.000 0.822 438 A HN 0.333 nan 8.150 nan 0.000 0.443 439 L N -0.170 120.344 121.223 -1.182 0.000 2.083 439 L HA -0.125 4.216 4.340 0.001 0.000 0.209 439 L C 2.395 178.949 176.870 -0.528 0.000 1.083 439 L CA 2.274 56.510 54.840 -1.006 0.000 0.752 439 L CB -0.653 40.881 42.059 -0.876 0.000 0.899 439 L HN 0.499 nan 8.230 nan 0.000 0.433 440 K N -0.686 119.409 120.400 -0.508 0.000 2.097 440 K HA -0.148 4.173 4.320 0.001 0.000 0.205 440 K C 2.178 178.654 176.600 -0.206 0.000 1.050 440 K CA 0.947 57.048 56.287 -0.311 0.000 0.938 440 K CB -0.061 32.191 32.500 -0.413 0.000 0.718 440 K HN 0.246 nan 8.250 nan 0.000 0.442 441 L N 0.116 121.155 121.223 -0.306 0.000 2.005 441 L HA -0.177 4.164 4.340 0.001 0.000 0.207 441 L C 1.900 178.780 176.870 0.017 0.000 1.072 441 L CA 1.319 56.070 54.840 -0.149 0.000 0.744 441 L CB -0.391 41.553 42.059 -0.191 0.000 0.895 441 L HN 0.423 nan 8.230 nan 0.000 0.433 442 W N -0.697 120.469 121.300 -0.224 0.000 2.421 442 W HA -0.174 4.487 4.660 0.001 0.000 0.270 442 W C 2.124 178.626 176.519 -0.029 0.000 1.233 442 W CA 0.360 57.457 57.345 -0.414 0.000 1.226 442 W CB -0.741 28.375 29.460 -0.574 0.000 1.121 442 W HN 0.243 nan 8.180 nan 0.000 0.579 443 M N -0.006 119.730 119.600 0.227 0.000 2.495 443 M HA 0.074 4.555 4.480 0.001 0.000 0.237 443 M C 0.567 176.959 176.300 0.154 0.000 1.131 443 M CA 0.117 55.548 55.300 0.217 0.000 1.032 443 M CB -0.921 31.799 32.600 0.200 0.000 1.513 443 M HN -0.208 nan 8.290 nan 0.000 0.488 444 K N 1.437 121.917 120.400 0.133 0.000 2.489 444 K HA 0.036 4.357 4.320 0.001 0.000 0.278 444 K C 1.501 178.175 176.600 0.123 0.000 1.000 444 K CA 0.390 56.740 56.287 0.106 0.000 1.012 444 K CB 0.674 33.232 32.500 0.096 0.000 0.903 444 K HN 0.227 nan 8.250 nan 0.000 0.485 445 K N 3.403 123.859 120.400 0.093 0.000 2.059 445 K HA -0.236 4.084 4.320 0.001 0.000 0.212 445 K C 1.442 178.098 176.600 0.094 0.000 1.050 445 K CA 2.355 58.695 56.287 0.087 0.000 0.927 445 K CB -0.762 31.777 32.500 0.065 0.000 0.714 445 K HN 0.745 nan 8.250 nan 0.000 0.447 446 E N -0.218 120.036 120.200 0.090 0.000 2.512 446 E HA 0.228 4.579 4.350 0.001 0.000 0.195 446 E C 1.252 177.920 176.600 0.114 0.000 1.083 446 E CA 0.565 57.017 56.400 0.087 0.000 0.873 446 E CB 0.162 29.904 29.700 0.071 0.000 0.897 446 E HN 0.601 nan 8.360 nan 0.000 0.514 447 L N -1.381 119.938 121.223 0.160 0.000 3.154 447 L HA 0.159 4.500 4.340 0.001 0.000 0.280 447 L C 1.737 178.793 176.870 0.310 0.000 1.134 447 L CA -0.007 54.972 54.840 0.230 0.000 1.037 447 L CB 0.114 42.354 42.059 0.302 0.000 1.571 447 L HN 0.036 nan 8.230 nan 0.000 0.576 448 V N 0.990 121.069 119.914 0.275 0.000 2.546 448 V HA -0.294 3.826 4.120 0.001 0.000 0.254 448 V C 2.530 178.761 176.094 0.227 0.000 1.076 448 V CA 2.564 65.038 62.300 0.290 0.000 1.087 448 V CB -0.087 31.860 31.823 0.208 0.000 0.674 448 V HN 0.677 nan 8.190 nan 0.000 0.470 449 S N 0.642 116.436 115.700 0.157 0.000 2.447 449 S HA -0.196 4.274 4.470 0.001 0.000 0.233 449 S C 1.662 176.327 174.600 0.108 0.000 1.006 449 S CA 1.290 59.561 58.200 0.119 0.000 0.957 449 S CB -0.438 62.810 63.200 0.079 0.000 0.773 449 S HN 0.953 nan 8.310 nan 0.000 0.507 450 E N -0.432 119.795 120.200 0.045 0.000 2.474 450 E HA 0.045 4.396 4.350 0.001 0.000 0.195 450 E C 1.001 177.519 176.600 -0.137 0.000 1.039 450 E CA 0.061 56.426 56.400 -0.057 0.000 0.881 450 E CB -0.194 29.392 29.700 -0.191 0.000 0.970 450 E HN 0.649 nan 8.360 nan 0.000 0.486 451 H N -0.194 118.994 119.070 0.197 0.000 3.017 451 H HA 0.339 4.896 4.556 0.001 0.000 0.255 451 H C 1.959 177.332 175.328 0.075 0.000 0.990 451 H CA 0.648 56.750 56.048 0.089 0.000 1.205 451 H CB 0.658 30.498 29.762 0.130 0.000 1.460 451 H HN 0.279 nan 8.280 nan 0.000 0.478 452 A N 1.946 124.924 122.820 0.264 0.000 1.948 452 A HA -0.213 4.107 4.320 0.001 0.000 0.220 452 A C 2.027 179.716 177.584 0.173 0.000 1.177 452 A CA 1.814 53.960 52.037 0.182 0.000 0.636 452 A CB -1.320 17.783 19.000 0.171 0.000 0.815 452 A HN 0.421 nan 8.150 nan 0.000 0.449 453 F N 0.053 120.084 119.950 0.134 0.000 2.451 453 F HA 0.055 4.583 4.527 0.001 0.000 0.299 453 F C 1.464 177.447 175.800 0.305 0.000 1.101 453 F CA 1.267 59.382 58.000 0.192 0.000 1.436 453 F CB -0.400 38.716 39.000 0.193 0.000 1.074 453 F HN 0.286 nan 8.300 nan 0.000 0.553 454 E N 0.944 120.871 120.200 -0.456 0.000 2.479 454 E HA 0.186 4.537 4.350 0.001 0.000 0.193 454 E C 0.456 176.956 176.600 -0.167 0.000 1.049 454 E CA -0.092 56.052 56.400 -0.426 0.000 0.870 454 E CB 0.199 29.550 29.700 -0.581 0.000 0.944 454 E HN 0.429 nan 8.360 nan 0.000 0.492 455 I N 3.663 124.128 120.570 -0.176 0.000 2.421 455 I HA 0.069 4.240 4.170 0.001 0.000 0.291 455 I C -2.167 173.816 176.117 -0.224 0.000 1.089 455 I CA -1.880 59.106 61.300 -0.522 0.000 1.354 455 I CB 0.099 37.746 38.000 -0.590 0.000 1.413 455 I HN -0.281 nan 8.210 nan 0.000 0.513 456 P HA 0.003 nan 4.420 nan 0.000 0.266 456 P C 0.761 177.982 177.300 -0.132 0.000 1.193 456 P CA 0.416 63.449 63.100 -0.112 0.000 0.770 456 P CB 0.515 32.038 31.700 -0.294 0.000 0.836 457 D N 2.099 122.430 120.400 -0.114 0.000 2.123 457 D HA -0.221 4.420 4.640 0.001 0.000 0.196 457 D C 1.291 177.552 176.300 -0.065 0.000 0.992 457 D CA 1.439 55.379 54.000 -0.099 0.000 0.833 457 D CB -0.941 39.796 40.800 -0.104 0.000 0.954 457 D HN 0.380 nan 8.370 nan 0.000 0.455 458 N N -0.432 118.259 118.700 -0.014 0.000 2.575 458 N HA 0.092 4.832 4.740 0.001 0.000 0.192 458 N C 0.355 175.869 175.510 0.007 0.000 1.200 458 N CA 0.717 53.773 53.050 0.011 0.000 0.897 458 N CB 0.454 38.976 38.487 0.058 0.000 0.990 458 N HN 0.649 nan 8.380 nan 0.000 0.449 459 V N -2.052 117.831 119.914 -0.052 0.000 2.864 459 V HA 0.558 4.679 4.120 0.001 0.000 0.314 459 V C -0.397 175.633 176.094 -0.107 0.000 1.073 459 V CA -1.142 61.122 62.300 -0.060 0.000 0.956 459 V CB 2.390 34.161 31.823 -0.086 0.000 1.023 459 V HN -0.099 nan 8.190 nan 0.000 0.435 460 R N 4.578 125.057 120.500 -0.036 0.000 2.332 460 R HA 0.360 4.701 4.340 0.001 0.000 0.306 460 R C -1.928 174.378 176.300 0.010 0.000 1.117 460 R CA -1.659 54.427 56.100 -0.024 0.000 1.108 460 R CB 1.383 31.690 30.300 0.011 0.000 1.126 460 R HN 0.689 nan 8.270 nan 0.000 0.548 461 P HA -0.273 nan 4.420 nan 0.000 0.214 461 P C 1.344 178.725 177.300 0.134 0.000 1.172 461 P CA 2.000 65.046 63.100 -0.090 0.000 0.925 461 P CB 0.145 31.703 31.700 -0.236 0.000 0.793 462 G N -0.936 107.922 108.800 0.096 0.000 2.442 462 G HA2 -0.304 3.657 3.960 0.001 0.000 0.219 462 G HA3 -0.304 3.657 3.960 0.001 0.000 0.219 462 G C 1.832 176.805 174.900 0.121 0.000 1.141 462 G CA 1.034 46.200 45.100 0.110 0.000 0.763 462 G HN 0.434 nan 8.290 nan 0.000 0.554 463 H N 0.037 119.135 119.070 0.047 0.000 2.333 463 H HA 0.012 4.569 4.556 0.001 0.000 0.302 463 H C 2.503 177.867 175.328 0.060 0.000 1.075 463 H CA 1.296 57.369 56.048 0.041 0.000 1.348 463 H CB -0.147 29.629 29.762 0.022 0.000 1.393 463 H HN 0.222 nan 8.280 nan 0.000 0.509 464 L N 1.523 122.803 121.223 0.095 0.000 2.127 464 L HA -0.143 4.198 4.340 0.001 0.000 0.211 464 L C 2.332 179.221 176.870 0.032 0.000 1.089 464 L CA 1.293 56.175 54.840 0.071 0.000 0.757 464 L CB -0.783 41.408 42.059 0.221 0.000 0.899 464 L HN 0.331 nan 8.230 nan 0.000 0.434 465 I N -0.586 120.034 120.570 0.083 0.000 2.353 465 I HA -0.225 3.946 4.170 0.001 0.000 0.248 465 I C 2.775 178.924 176.117 0.055 0.000 1.119 465 I CA 1.170 62.526 61.300 0.093 0.000 1.417 465 I CB -0.775 37.282 38.000 0.096 0.000 1.078 465 I HN 0.296 nan 8.210 nan 0.000 0.421 466 K N 0.734 121.116 120.400 -0.031 0.000 2.025 466 K HA -0.158 4.162 4.320 0.001 0.000 0.207 466 K C 1.923 178.444 176.600 -0.131 0.000 1.049 466 K CA 1.351 57.596 56.287 -0.069 0.000 0.933 466 K CB -0.827 31.620 32.500 -0.088 0.000 0.714 466 K HN 0.272 nan 8.250 nan 0.000 0.438 467 E N 0.265 120.325 120.200 -0.233 0.000 2.085 467 E HA -0.141 4.209 4.350 0.001 0.000 0.194 467 E C 2.100 178.620 176.600 -0.134 0.000 0.994 467 E CA 1.152 57.429 56.400 -0.206 0.000 0.801 467 E CB -0.318 29.223 29.700 -0.265 0.000 0.743 467 E HN 0.330 nan 8.360 nan 0.000 0.453 468 L N 1.186 122.344 121.223 -0.108 0.000 2.046 468 L HA -0.152 4.189 4.340 0.001 0.000 0.208 468 L C 2.668 179.399 176.870 -0.232 0.000 1.077 468 L CA 2.231 57.005 54.840 -0.111 0.000 0.747 468 L CB -1.201 40.848 42.059 -0.017 0.000 0.896 468 L HN 0.132 nan 8.230 nan 0.000 0.432 469 S N -0.074 115.469 115.700 -0.262 0.000 2.383 469 S HA -0.262 4.209 4.470 0.001 0.000 0.229 469 S C 1.941 176.397 174.600 -0.239 0.000 1.030 469 S CA 1.992 59.953 58.200 -0.397 0.000 1.002 469 S CB -0.507 62.592 63.200 -0.170 0.000 0.829 469 S HN 0.618 nan 8.310 nan 0.000 0.467 470 K N 0.239 120.547 120.400 -0.154 0.000 2.137 470 K HA 0.149 4.470 4.320 0.001 0.000 0.202 470 K C 1.718 178.255 176.600 -0.106 0.000 1.052 470 K CA 1.096 57.316 56.287 -0.111 0.000 0.961 470 K CB -0.512 31.939 32.500 -0.081 0.000 0.741 470 K HN 0.219 nan 8.250 nan 0.000 0.452 471 V N 2.307 122.155 119.914 -0.111 0.000 2.392 471 V HA -0.228 3.893 4.120 0.001 0.000 0.249 471 V C 2.368 178.401 176.094 -0.101 0.000 1.059 471 V CA 1.532 63.777 62.300 -0.092 0.000 1.051 471 V CB -0.506 31.265 31.823 -0.086 0.000 0.658 471 V HN 0.297 nan 8.190 nan 0.000 0.455 472 I N 0.121 120.606 120.570 -0.142 0.000 2.193 472 I HA -0.225 3.946 4.170 0.001 0.000 0.240 472 I C 3.140 179.189 176.117 -0.113 0.000 1.084 472 I CA 1.718 62.933 61.300 -0.142 0.000 1.365 472 I CB -0.740 37.130 38.000 -0.217 0.000 1.064 472 I HN 0.309 nan 8.210 nan 0.000 0.410 473 R N 1.214 121.641 120.500 -0.122 0.000 2.096 473 R HA -0.193 4.148 4.340 0.001 0.000 0.240 473 R C 2.384 178.645 176.300 -0.065 0.000 1.139 473 R CA 2.013 58.060 56.100 -0.088 0.000 0.952 473 R CB -1.834 28.416 30.300 -0.083 0.000 0.854 473 R HN 0.537 nan 8.270 nan 0.000 0.436 474 A N 0.955 123.737 122.820 -0.064 0.000 1.873 474 A HA -0.073 4.248 4.320 0.001 0.000 0.218 474 A C 2.497 180.054 177.584 -0.044 0.000 1.193 474 A CA 1.717 53.724 52.037 -0.050 0.000 0.629 474 A CB -0.438 18.532 19.000 -0.049 0.000 0.826 474 A HN 0.554 nan 8.150 nan 0.000 0.447 475 I N -0.285 120.255 120.570 -0.049 0.000 2.335 475 I HA -0.262 3.909 4.170 0.001 0.000 0.251 475 I C 3.006 179.101 176.117 -0.037 0.000 1.129 475 I CA 1.566 62.842 61.300 -0.041 0.000 1.402 475 I CB -0.570 37.403 38.000 -0.047 0.000 1.069 475 I HN 0.609 nan 8.210 nan 0.000 0.424 476 E N 0.965 121.139 120.200 -0.043 0.000 2.107 476 E HA -0.189 4.162 4.350 0.001 0.000 0.191 476 E C 2.096 178.679 176.600 -0.028 0.000 0.982 476 E CA 1.438 57.817 56.400 -0.036 0.000 0.809 476 E CB -0.893 28.782 29.700 -0.042 0.000 0.756 476 E HN 0.695 nan 8.360 nan 0.000 0.459 477 E N 0.026 120.208 120.200 -0.030 0.000 2.030 477 E HA 0.149 4.499 4.350 0.001 0.000 0.189 477 E C 2.059 178.646 176.600 -0.021 0.000 0.974 477 E CA 1.163 57.549 56.400 -0.024 0.000 0.807 477 E CB -0.993 28.691 29.700 -0.026 0.000 0.771 477 E HN 0.836 nan 8.360 nan 0.000 0.451 478 E N 1.343 121.529 120.200 -0.023 0.000 2.506 478 E HA 0.211 4.561 4.350 0.001 0.000 0.210 478 E C 0.323 176.914 176.600 -0.015 0.000 1.325 478 E CA 0.438 56.826 56.400 -0.019 0.000 1.273 478 E CB -1.077 28.610 29.700 -0.022 0.000 1.276 478 E HN 0.460 nan 8.360 nan 0.000 0.442 479 N N 0.000 118.692 118.700 -0.014 0.000 1.763 479 N HA 0.000 4.741 4.740 0.001 0.000 0.220 479 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 479 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 479 N HN 0.000 nan 8.380 nan 0.000 0.667