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 3fdn_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHAXXXX XXXXCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSKPSNCQ 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.009 176.300 -0.485 0.000 0.893 126 R CA 0.000 55.818 56.100 -0.471 0.000 0.921 126 R CB 0.000 29.832 30.300 -0.780 0.000 0.687 127 Q N 0.843 120.333 119.800 -0.516 0.000 2.509 127 Q HA 0.545 4.884 4.340 -0.001 0.000 0.230 127 Q C -1.018 174.738 176.000 -0.405 0.000 1.089 127 Q CA -0.497 55.116 55.803 -0.317 0.000 0.901 127 Q CB 0.391 29.003 28.738 -0.210 0.000 1.208 127 Q HN 0.621 nan 8.270 nan 0.000 0.529 128 W N 1.954 123.151 121.300 -0.172 0.000 2.365 128 W HA 0.662 5.320 4.660 -0.003 0.000 0.316 128 W C -0.053 175.991 176.519 -0.790 0.000 1.164 128 W CA -0.744 56.359 57.345 -0.404 0.000 1.204 128 W CB 1.449 30.756 29.460 -0.255 0.000 1.213 128 W HN 0.687 nan 8.180 nan 0.000 0.539 129 A N 2.210 124.735 122.820 -0.491 0.000 2.430 129 A HA 0.492 4.811 4.320 -0.001 0.000 0.300 129 A C 0.137 177.469 177.584 -0.419 0.000 1.124 129 A CA -0.692 51.020 52.037 -0.542 0.000 0.766 129 A CB 1.382 20.260 19.000 -0.203 0.000 1.328 129 A HN 0.706 nan 8.150 nan 0.000 0.424 130 L N 0.609 121.738 121.223 -0.157 0.000 2.127 130 L HA -0.128 4.211 4.340 -0.001 0.000 0.211 130 L C 2.347 179.274 176.870 0.096 0.000 1.089 130 L CA 2.747 57.614 54.840 0.044 0.000 0.757 130 L CB -0.496 41.531 42.059 -0.053 0.000 0.899 130 L HN 0.875 nan 8.230 nan 0.000 0.434 131 E N -1.794 118.404 120.200 -0.003 0.000 2.516 131 E HA -0.203 4.146 4.350 -0.001 0.000 0.199 131 E C 0.724 177.277 176.600 -0.078 0.000 1.069 131 E CA 0.901 57.289 56.400 -0.019 0.000 0.876 131 E CB -0.457 29.223 29.700 -0.035 0.000 0.843 131 E HN 0.552 nan 8.360 nan 0.000 0.530 132 D N 0.008 120.305 120.400 -0.172 0.000 2.363 132 D HA 0.060 4.699 4.640 -0.001 0.000 0.220 132 D C -0.424 175.471 176.300 -0.675 0.000 0.994 132 D CA 0.497 54.233 54.000 -0.440 0.000 0.890 132 D CB 0.045 40.498 40.800 -0.579 0.000 0.906 132 D HN 0.152 nan 8.370 nan 0.000 0.530 133 F N 0.632 120.558 119.950 -0.041 0.000 2.551 133 F HA 0.311 4.837 4.527 -0.002 0.000 0.316 133 F C 0.408 176.194 175.800 -0.024 0.000 1.089 133 F CA -1.098 56.881 58.000 -0.034 0.000 0.915 133 F CB 1.582 40.563 39.000 -0.031 0.000 1.186 133 F HN -0.400 nan 8.300 nan 0.000 0.456 134 E N 3.340 123.634 120.200 0.157 0.000 2.200 134 E HA 0.397 4.747 4.350 -0.001 0.000 0.283 134 E C -0.815 175.841 176.600 0.093 0.000 1.015 134 E CA -0.667 55.787 56.400 0.091 0.000 0.819 134 E CB 1.501 31.233 29.700 0.052 0.000 1.081 134 E HN 0.241 nan 8.360 nan 0.000 0.397 135 I N 2.652 123.252 120.570 0.051 0.000 2.353 135 I HA 0.295 4.464 4.170 -0.001 0.000 0.293 135 I C 0.917 177.049 176.117 0.025 0.000 0.992 135 I CA -0.072 61.240 61.300 0.019 0.000 1.268 135 I CB 0.866 38.821 38.000 -0.075 0.000 1.387 135 I HN 0.630 nan 8.210 nan 0.000 0.478 136 G N 6.280 115.112 108.800 0.053 0.000 3.099 136 G HA2 0.484 4.443 3.960 -0.001 0.000 0.151 136 G HA3 0.484 4.443 3.960 -0.001 0.000 0.151 136 G C -0.109 174.860 174.900 0.115 0.000 1.265 136 G CA -0.716 44.417 45.100 0.055 0.000 0.981 136 G HN 0.636 nan 8.290 nan 0.000 0.601 137 R N 0.003 120.556 120.500 0.088 0.000 2.641 137 R HA 0.410 4.749 4.340 -0.001 0.000 0.269 137 R C -2.721 173.662 176.300 0.138 0.000 1.074 137 R CA -0.942 55.223 56.100 0.109 0.000 1.133 137 R CB 0.184 30.518 30.300 0.057 0.000 1.029 137 R HN 0.087 nan 8.270 nan 0.000 0.488 138 P HA -0.003 nan 4.420 nan 0.000 0.267 138 P C -0.121 177.120 177.300 -0.098 0.000 1.209 138 P CA 0.087 63.120 63.100 -0.112 0.000 0.763 138 P CB 0.599 32.236 31.700 -0.105 0.000 0.816 139 L N 1.793 122.929 121.223 -0.145 0.000 2.202 139 L HA 0.314 4.654 4.340 -0.001 0.000 0.205 139 L C 1.304 178.125 176.870 -0.082 0.000 1.083 139 L CA 0.883 55.685 54.840 -0.063 0.000 0.790 139 L CB -0.354 41.694 42.059 -0.018 0.000 0.942 139 L HN 0.544 nan 8.230 nan 0.000 0.452 140 G N -0.721 107.985 108.800 -0.156 0.000 2.506 140 G HA2 0.464 4.423 3.960 -0.001 0.000 0.292 140 G HA3 0.464 4.423 3.960 -0.001 0.000 0.292 140 G C -1.862 172.931 174.900 -0.177 0.000 1.425 140 G CA -0.590 44.431 45.100 -0.133 0.000 0.788 140 G HN -0.193 nan 8.290 nan 0.000 0.490 141 K N -1.022 119.299 120.400 -0.131 0.000 2.426 141 K HA 0.753 5.072 4.320 -0.001 0.000 0.251 141 K C 0.097 176.635 176.600 -0.103 0.000 0.941 141 K CA -0.278 55.939 56.287 -0.117 0.000 0.808 141 K CB 2.609 35.061 32.500 -0.080 0.000 1.265 141 K HN 0.886 nan 8.250 nan 0.000 0.432 142 G N 0.267 109.012 108.800 -0.091 0.000 3.015 142 G HA2 0.207 4.166 3.960 -0.001 0.000 0.281 142 G HA3 0.207 4.166 3.960 -0.001 0.000 0.281 142 G C -0.129 174.723 174.900 -0.080 0.000 1.386 142 G CA -0.534 44.516 45.100 -0.082 0.000 0.959 142 G HN 0.562 nan 8.290 nan 0.000 0.522 143 K N -1.224 119.110 120.400 -0.111 0.000 2.032 143 K HA -0.023 4.296 4.320 -0.001 0.000 0.209 143 K C 1.694 178.093 176.600 -0.335 0.000 1.048 143 K CA 1.788 57.911 56.287 -0.273 0.000 0.927 143 K CB -0.225 32.020 32.500 -0.426 0.000 0.712 143 K HN 0.382 nan 8.250 nan 0.000 0.441 144 F N -0.454 119.470 119.950 -0.044 0.000 2.505 144 F HA 0.273 4.797 4.527 -0.004 0.000 0.289 144 F C 1.217 176.893 175.800 -0.206 0.000 1.101 144 F CA 0.268 58.234 58.000 -0.056 0.000 1.446 144 F CB 0.624 39.562 39.000 -0.105 0.000 1.123 144 F HN 0.024 nan 8.300 nan 0.000 0.564 145 G N -0.505 108.252 108.800 -0.071 0.000 2.574 145 G HA2 0.484 4.444 3.960 -0.001 0.000 0.299 145 G HA3 0.484 4.444 3.960 -0.001 0.000 0.299 145 G C -1.561 173.231 174.900 -0.179 0.000 1.298 145 G CA -0.734 44.206 45.100 -0.268 0.000 0.952 145 G HN -0.103 nan 8.290 nan 0.000 0.477 146 N N -0.606 117.981 118.700 -0.189 0.000 2.430 146 N HA 0.547 5.287 4.740 -0.001 0.000 0.292 146 N C -0.422 174.903 175.510 -0.310 0.000 1.051 146 N CA -0.443 52.471 53.050 -0.227 0.000 0.917 146 N CB 2.352 40.739 38.487 -0.166 0.000 1.164 146 N HN 0.272 nan 8.380 nan 0.000 0.484 147 V N 2.289 121.960 119.914 -0.405 0.000 2.435 147 V HA 0.427 4.547 4.120 -0.001 0.000 0.290 147 V C -0.877 174.924 176.094 -0.488 0.000 1.030 147 V CA -0.573 61.551 62.300 -0.294 0.000 0.881 147 V CB 0.160 31.885 31.823 -0.163 0.000 0.983 147 V HN 0.543 nan 8.190 nan 0.000 0.445 148 Y N 3.062 123.347 120.300 -0.025 0.000 2.446 148 Y HA 0.587 5.135 4.550 -0.003 0.000 0.345 148 Y C -0.047 175.828 175.900 -0.043 0.000 0.984 148 Y CA -1.021 57.067 58.100 -0.020 0.000 1.058 148 Y CB 1.844 40.301 38.460 -0.005 0.000 1.220 148 Y HN 0.528 nan 8.280 nan 0.000 0.455 149 L N 2.758 124.023 121.223 0.069 0.000 2.456 149 L HA 0.584 4.924 4.340 -0.001 0.000 0.272 149 L C -0.207 176.667 176.870 0.007 0.000 1.189 149 L CA 0.411 55.214 54.840 -0.061 0.000 0.846 149 L CB -0.028 41.935 42.059 -0.159 0.000 1.111 149 L HN 0.769 nan 8.230 nan 0.000 0.475 150 A N 5.461 128.267 122.820 -0.023 0.000 2.609 150 A HA 0.791 5.110 4.320 -0.001 0.000 0.291 150 A C -1.171 176.463 177.584 0.083 0.000 1.096 150 A CA -0.808 51.256 52.037 0.044 0.000 0.684 150 A CB 1.349 20.365 19.000 0.028 0.000 1.282 150 A HN 0.701 nan 8.150 nan 0.000 0.412 151 R N 1.459 122.049 120.500 0.151 0.000 2.514 151 R HA 0.308 4.647 4.340 -0.001 0.000 0.296 151 R C -1.141 175.282 176.300 0.205 0.000 1.012 151 R CA -0.417 55.777 56.100 0.158 0.000 0.897 151 R CB 1.503 31.847 30.300 0.072 0.000 1.184 151 R HN 0.840 nan 8.270 nan 0.000 0.440 152 E N 3.871 124.189 120.200 0.198 0.000 2.366 152 E HA -0.027 4.322 4.350 -0.001 0.000 0.266 152 E C 0.017 176.584 176.600 -0.054 0.000 1.015 152 E CA 0.409 56.772 56.400 -0.062 0.000 0.906 152 E CB 0.986 30.586 29.700 -0.166 0.000 0.979 152 E HN 0.586 nan 8.360 nan 0.000 0.443 153 K N 3.134 123.460 120.400 -0.124 0.000 2.032 153 K HA -0.233 4.086 4.320 -0.001 0.000 0.209 153 K C 1.895 178.477 176.600 -0.030 0.000 1.048 153 K CA 1.454 57.706 56.287 -0.059 0.000 0.927 153 K CB 0.048 32.503 32.500 -0.075 0.000 0.712 153 K HN 0.303 nan 8.250 nan 0.000 0.441 154 Q N 0.197 119.978 119.800 -0.031 0.000 2.046 154 Q HA -0.086 4.253 4.340 -0.001 0.000 0.200 154 Q C 2.066 178.077 176.000 0.019 0.000 0.975 154 Q CA 2.075 57.875 55.803 -0.006 0.000 0.836 154 Q CB -0.009 28.727 28.738 -0.002 0.000 0.896 154 Q HN 0.381 nan 8.270 nan 0.000 0.428 155 S N -1.187 114.539 115.700 0.043 0.000 2.503 155 S HA 0.135 4.604 4.470 -0.001 0.000 0.217 155 S C 0.418 175.072 174.600 0.091 0.000 0.999 155 S CA 0.215 58.462 58.200 0.078 0.000 0.914 155 S CB 0.175 63.446 63.200 0.118 0.000 0.782 155 S HN 0.337 nan 8.310 nan 0.000 0.520 156 K N -0.161 120.283 120.400 0.074 0.000 3.274 156 K HA -0.196 4.123 4.320 -0.001 0.000 0.300 156 K C -0.466 176.189 176.600 0.091 0.000 1.230 156 K CA 0.608 56.933 56.287 0.064 0.000 0.884 156 K CB -2.326 30.192 32.500 0.031 0.000 1.242 156 K HN 0.572 nan 8.250 nan 0.000 0.467 157 F N 2.149 122.093 119.950 -0.011 0.000 2.533 157 F HA 0.069 4.595 4.527 -0.002 0.000 0.378 157 F C 0.892 176.703 175.800 0.018 0.000 1.070 157 F CA -0.409 57.584 58.000 -0.012 0.000 1.172 157 F CB 0.397 39.360 39.000 -0.062 0.000 1.085 157 F HN -0.067 nan 8.300 nan 0.000 0.552 158 I N 7.768 128.272 120.570 -0.111 0.000 2.474 158 I HA 0.223 4.392 4.170 -0.001 0.000 0.287 158 I C -0.179 176.043 176.117 0.176 0.000 1.048 158 I CA -0.252 61.052 61.300 0.007 0.000 1.383 158 I CB 0.807 38.773 38.000 -0.058 0.000 1.412 158 I HN 0.582 nan 8.210 nan 0.000 0.531 159 L N 4.212 125.556 121.223 0.202 0.000 2.828 159 L HA 0.952 5.291 4.340 -0.001 0.000 0.264 159 L C -0.781 176.188 176.870 0.165 0.000 1.106 159 L CA -0.933 54.117 54.840 0.351 0.000 0.955 159 L CB 1.421 43.766 42.059 0.478 0.000 1.558 159 L HN 0.466 nan 8.230 nan 0.000 0.386 160 A N 0.638 123.577 122.820 0.200 0.000 2.342 160 A HA 0.854 5.173 4.320 -0.001 0.000 0.323 160 A C -1.375 176.238 177.584 0.049 0.000 1.125 160 A CA -0.401 51.697 52.037 0.101 0.000 0.785 160 A CB 1.296 20.375 19.000 0.132 0.000 1.221 160 A HN 0.737 nan 8.150 nan 0.000 0.463 161 L N 1.842 123.079 121.223 0.024 0.000 2.298 161 L HA 0.471 4.810 4.340 -0.001 0.000 0.284 161 L C 0.047 176.944 176.870 0.045 0.000 1.013 161 L CA -0.110 54.724 54.840 -0.009 0.000 0.824 161 L CB 1.218 43.239 42.059 -0.064 0.000 1.221 161 L HN 0.713 nan 8.230 nan 0.000 0.418 162 K N 3.764 124.149 120.400 -0.025 0.000 2.211 162 K HA 0.607 4.926 4.320 -0.001 0.000 0.275 162 K C -1.402 175.117 176.600 -0.135 0.000 1.024 162 K CA -0.574 55.662 56.287 -0.085 0.000 0.887 162 K CB 1.062 33.469 32.500 -0.155 0.000 1.084 162 K HN 0.437 nan 8.250 nan 0.000 0.463 163 V N 6.581 126.399 119.914 -0.160 0.000 2.357 163 V HA 0.393 4.512 4.120 -0.001 0.000 0.284 163 V C -0.606 175.132 176.094 -0.594 0.000 1.018 163 V CA -0.855 61.237 62.300 -0.347 0.000 0.841 163 V CB 0.975 32.720 31.823 -0.130 0.000 0.991 163 V HN 0.652 nan 8.190 nan 0.000 0.437 164 L N 5.023 125.847 121.223 -0.665 0.000 2.365 164 L HA 0.649 4.989 4.340 -0.001 0.000 0.273 164 L C -0.859 175.651 176.870 -0.601 0.000 1.000 164 L CA -0.384 54.047 54.840 -0.683 0.000 0.819 164 L CB 1.859 43.689 42.059 -0.382 0.000 1.284 164 L HN 0.435 nan 8.230 nan 0.000 0.418 165 F N 1.083 121.003 119.950 -0.050 0.000 2.411 165 F HA 0.390 4.924 4.527 0.011 0.000 0.355 165 F C 1.337 177.132 175.800 -0.008 0.000 1.117 165 F CA -0.805 57.175 58.000 -0.033 0.000 1.139 165 F CB 0.541 39.541 39.000 0.001 0.000 1.120 165 F HN 0.422 nan 8.300 nan 0.000 0.493 166 K N 2.276 122.749 120.400 0.122 0.000 2.044 166 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 166 K C 2.192 178.850 176.600 0.097 0.000 1.049 166 K CA 1.657 57.987 56.287 0.072 0.000 0.927 166 K CB -0.247 32.295 32.500 0.070 0.000 0.713 166 K HN 0.794 nan 8.250 nan 0.000 0.443 167 A N 1.133 124.025 122.820 0.120 0.000 1.933 167 A HA -0.259 4.060 4.320 -0.001 0.000 0.218 167 A C 2.116 179.770 177.584 0.116 0.000 1.175 167 A CA 1.568 53.662 52.037 0.095 0.000 0.628 167 A CB -0.485 18.557 19.000 0.070 0.000 0.814 167 A HN 0.382 nan 8.150 nan 0.000 0.444 168 Q N -0.565 119.346 119.800 0.185 0.000 2.083 168 Q HA -0.077 4.263 4.340 -0.001 0.000 0.198 168 Q C 2.025 178.196 176.000 0.285 0.000 0.969 168 Q CA 1.198 57.146 55.803 0.241 0.000 0.838 168 Q CB -0.186 28.766 28.738 0.356 0.000 0.900 168 Q HN 0.692 nan 8.270 nan 0.000 0.436 169 L N 0.439 121.782 121.223 0.200 0.000 2.017 169 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 169 L C 2.265 179.151 176.870 0.026 0.000 1.073 169 L CA 1.549 56.405 54.840 0.027 0.000 0.745 169 L CB -0.318 41.688 42.059 -0.088 0.000 0.894 169 L HN 0.246 nan 8.230 nan 0.000 0.432 170 E N 0.002 120.228 120.200 0.045 0.000 2.077 170 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 170 E C 2.191 178.821 176.600 0.050 0.000 0.989 170 E CA 1.097 57.518 56.400 0.034 0.000 0.800 170 E CB -0.090 29.631 29.700 0.034 0.000 0.746 170 E HN 0.308 nan 8.360 nan 0.000 0.452 171 K N 1.134 121.578 120.400 0.074 0.000 2.097 171 K HA -0.102 4.217 4.320 -0.001 0.000 0.206 171 K C 1.767 178.419 176.600 0.086 0.000 1.049 171 K CA 1.595 57.925 56.287 0.072 0.000 0.933 171 K CB -0.069 32.473 32.500 0.070 0.000 0.717 171 K HN 0.100 nan 8.250 nan 0.000 0.442 172 A N 0.486 123.390 122.820 0.139 0.000 2.218 172 A HA 0.248 4.567 4.320 -0.001 0.000 0.209 172 A C 1.297 178.933 177.584 0.086 0.000 1.168 172 A CA 0.790 52.926 52.037 0.164 0.000 0.804 172 A CB -0.342 18.891 19.000 0.388 0.000 0.834 172 A HN 0.606 nan 8.150 nan 0.000 0.482 173 G N -0.896 107.931 108.800 0.045 0.000 2.198 173 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.257 173 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.257 173 G C 0.679 175.571 174.900 -0.012 0.000 1.042 173 G CA 0.859 45.969 45.100 0.017 0.000 0.791 173 G HN 1.597 nan 8.290 nan 0.000 0.502 174 V N -3.740 116.132 119.914 -0.069 0.000 3.432 174 V HA 0.466 4.585 4.120 -0.001 0.000 0.298 174 V C 1.661 177.651 176.094 -0.174 0.000 1.464 174 V CA 1.360 63.566 62.300 -0.157 0.000 1.046 174 V CB 0.570 32.184 31.823 -0.348 0.000 0.887 174 V HN 0.368 nan 8.190 nan 0.000 0.441 175 E N 1.294 121.426 120.200 -0.113 0.000 2.077 175 E HA -0.331 4.019 4.350 -0.001 0.000 0.193 175 E C 2.079 178.643 176.600 -0.061 0.000 0.989 175 E CA 2.033 58.371 56.400 -0.103 0.000 0.800 175 E CB -0.198 29.468 29.700 -0.056 0.000 0.746 175 E HN 0.857 nan 8.360 nan 0.000 0.452 176 H N 0.282 119.294 119.070 -0.095 0.000 2.357 176 H HA -0.076 4.478 4.556 -0.002 0.000 0.301 176 H C 2.157 177.437 175.328 -0.080 0.000 1.082 176 H CA 2.163 58.165 56.048 -0.077 0.000 1.342 176 H CB -0.047 29.684 29.762 -0.052 0.000 1.389 176 H HN 0.121 nan 8.280 nan 0.000 0.511 177 Q N -0.478 119.256 119.800 -0.111 0.000 2.096 177 Q HA -0.158 4.182 4.340 -0.001 0.000 0.204 177 Q C 2.273 178.160 176.000 -0.189 0.000 0.982 177 Q CA 1.792 57.501 55.803 -0.158 0.000 0.850 177 Q CB -0.232 28.445 28.738 -0.100 0.000 0.901 177 Q HN 0.498 nan 8.270 nan 0.000 0.422 178 L N 0.539 121.645 121.223 -0.194 0.000 2.046 178 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 178 L C 2.153 178.920 176.870 -0.172 0.000 1.077 178 L CA 1.750 56.481 54.840 -0.181 0.000 0.747 178 L CB -0.360 41.562 42.059 -0.229 0.000 0.896 178 L HN 0.112 nan 8.230 nan 0.000 0.432 179 R N -0.739 119.629 120.500 -0.221 0.000 2.096 179 R HA -0.152 4.187 4.340 -0.001 0.000 0.240 179 R C 2.361 178.521 176.300 -0.234 0.000 1.139 179 R CA 1.679 57.634 56.100 -0.241 0.000 0.952 179 R CB -0.368 29.798 30.300 -0.223 0.000 0.854 179 R HN 0.395 nan 8.270 nan 0.000 0.436 180 R N 0.715 121.038 120.500 -0.295 0.000 2.081 180 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 180 R C 2.098 178.331 176.300 -0.111 0.000 1.131 180 R CA 1.342 57.309 56.100 -0.222 0.000 0.960 180 R CB -0.321 29.823 30.300 -0.261 0.000 0.856 180 R HN 0.454 nan 8.270 nan 0.000 0.436 181 E N 0.260 120.420 120.200 -0.068 0.000 2.072 181 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 181 E C 2.107 178.733 176.600 0.043 0.000 0.985 181 E CA 1.111 57.544 56.400 0.056 0.000 0.801 181 E CB -0.018 29.751 29.700 0.116 0.000 0.750 181 E HN 0.027 nan 8.360 nan 0.000 0.452 182 V N 1.503 121.432 119.914 0.025 0.000 2.287 182 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 182 V C 2.431 178.423 176.094 -0.170 0.000 1.053 182 V CA 2.216 64.489 62.300 -0.044 0.000 1.027 182 V CB -0.519 31.235 31.823 -0.115 0.000 0.646 182 V HN 0.287 nan 8.190 nan 0.000 0.447 183 E N 0.566 120.665 120.200 -0.169 0.000 2.085 183 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 183 E C 2.004 178.372 176.600 -0.386 0.000 0.994 183 E CA 1.832 58.103 56.400 -0.215 0.000 0.801 183 E CB -0.308 29.319 29.700 -0.122 0.000 0.743 183 E HN 0.460 nan 8.360 nan 0.000 0.453 184 I N 0.496 120.921 120.570 -0.241 0.000 2.142 184 I HA -0.244 3.926 4.170 -0.001 0.000 0.240 184 I C 2.542 178.431 176.117 -0.381 0.000 1.078 184 I CA 1.609 62.771 61.300 -0.230 0.000 1.343 184 I CB -1.356 36.602 38.000 -0.069 0.000 1.046 184 I HN 0.315 nan 8.210 nan 0.000 0.405 185 Q N 1.575 121.144 119.800 -0.384 0.000 2.133 185 Q HA -0.229 4.110 4.340 -0.001 0.000 0.208 185 Q C 2.311 178.077 176.000 -0.390 0.000 0.991 185 Q CA 2.700 58.197 55.803 -0.511 0.000 0.867 185 Q CB -0.392 27.752 28.738 -0.990 0.000 0.911 185 Q HN 0.618 nan 8.270 nan 0.000 0.417 186 S N -1.076 114.405 115.700 -0.364 0.000 2.465 186 S HA -0.194 4.276 4.470 -0.001 0.000 0.241 186 S C 1.265 175.782 174.600 -0.137 0.000 1.000 186 S CA 1.251 59.314 58.200 -0.228 0.000 0.964 186 S CB -0.481 62.612 63.200 -0.178 0.000 0.763 186 S HN 0.525 nan 8.310 nan 0.000 0.512 187 H N 0.710 119.727 119.070 -0.088 0.000 2.563 187 H HA 0.421 4.977 4.556 -0.001 0.000 0.264 187 H C 0.275 175.583 175.328 -0.033 0.000 0.957 187 H CA -0.122 55.890 56.048 -0.060 0.000 1.173 187 H CB -0.116 29.592 29.762 -0.090 0.000 1.420 187 H HN 0.410 nan 8.280 nan 0.000 0.551 188 L N 1.772 123.002 121.223 0.012 0.000 2.260 188 L HA 0.372 4.711 4.340 -0.001 0.000 0.289 188 L C 0.023 176.946 176.870 0.088 0.000 1.057 188 L CA -0.356 54.529 54.840 0.076 0.000 0.811 188 L CB 0.890 42.858 42.059 -0.153 0.000 1.184 188 L HN -0.228 nan 8.230 nan 0.000 0.429 189 R N 2.743 123.320 120.500 0.128 0.000 2.412 189 R HA 0.471 4.810 4.340 -0.001 0.000 0.304 189 R C -1.098 175.059 176.300 -0.238 0.000 1.066 189 R CA -0.391 55.701 56.100 -0.014 0.000 0.923 189 R CB 0.532 30.850 30.300 0.030 0.000 1.156 189 R HN 0.468 nan 8.270 nan 0.000 0.513 190 H N 3.286 122.180 119.070 -0.293 0.000 3.086 190 H HA 0.189 4.744 4.556 -0.001 0.000 0.353 190 H C -2.203 173.036 175.328 -0.148 0.000 1.134 190 H CA -1.780 54.051 56.048 -0.361 0.000 1.248 190 H CB 2.595 32.036 29.762 -0.535 0.000 1.878 190 H HN 0.270 nan 8.280 nan 0.000 0.527 191 P HA -0.057 nan 4.420 nan 0.000 0.222 191 P C 0.047 177.392 177.300 0.075 0.000 1.147 191 P CA 1.067 64.113 63.100 -0.090 0.000 0.790 191 P CB 0.380 31.979 31.700 -0.168 0.000 0.780 192 N N -0.812 118.071 118.700 0.305 0.000 2.238 192 N HA 0.223 4.963 4.740 -0.001 0.000 0.222 192 N C 0.026 175.653 175.510 0.196 0.000 1.133 192 N CA -0.090 53.103 53.050 0.239 0.000 0.854 192 N CB 0.195 38.826 38.487 0.241 0.000 1.041 192 N HN 0.163 nan 8.380 nan 0.000 0.510 193 I N 1.019 121.708 120.570 0.198 0.000 2.436 193 I HA 0.223 4.392 4.170 -0.001 0.000 0.289 193 I C -0.605 175.596 176.117 0.139 0.000 1.010 193 I CA -1.150 60.263 61.300 0.189 0.000 1.098 193 I CB 1.886 39.995 38.000 0.182 0.000 1.266 193 I HN -0.062 nan 8.210 nan 0.000 0.434 194 L N 6.311 127.628 121.223 0.156 0.000 2.499 194 L HA 0.109 4.448 4.340 -0.001 0.000 0.273 194 L C 0.502 177.405 176.870 0.055 0.000 1.195 194 L CA 0.397 55.302 54.840 0.109 0.000 0.882 194 L CB 0.193 42.342 42.059 0.149 0.000 1.133 194 L HN 0.552 nan 8.230 nan 0.000 0.483 195 R N 4.034 124.506 120.500 -0.046 0.000 2.390 195 R HA 0.463 4.803 4.340 -0.001 0.000 0.291 195 R C -1.145 174.974 176.300 -0.301 0.000 1.070 195 R CA -0.399 55.606 56.100 -0.159 0.000 1.014 195 R CB 0.673 30.882 30.300 -0.152 0.000 1.007 195 R HN 0.639 nan 8.270 nan 0.000 0.466 196 L N 5.729 126.838 121.223 -0.190 0.000 2.265 196 L HA 0.295 4.635 4.340 -0.001 0.000 0.289 196 L C -0.678 176.169 176.870 -0.038 0.000 1.033 196 L CA -0.060 54.720 54.840 -0.100 0.000 0.814 196 L CB 0.922 42.950 42.059 -0.052 0.000 1.203 196 L HN 0.761 nan 8.230 nan 0.000 0.423 197 Y N 4.229 124.598 120.300 0.114 0.000 2.365 197 Y HA 0.534 5.083 4.550 -0.002 0.000 0.293 197 Y C 1.487 177.454 175.900 0.112 0.000 1.119 197 Y CA -0.082 58.062 58.100 0.073 0.000 1.203 197 Y CB -0.194 38.265 38.460 -0.001 0.000 1.026 197 Y HN 0.716 nan 8.280 nan 0.000 0.549 198 G N -1.663 107.317 108.800 0.300 0.000 2.317 198 G HA2 0.409 4.369 3.960 -0.001 0.000 0.293 198 G HA3 0.409 4.369 3.960 -0.001 0.000 0.293 198 G C -2.028 173.082 174.900 0.349 0.000 1.287 198 G CA -0.420 44.832 45.100 0.253 0.000 0.850 198 G HN 0.119 nan 8.290 nan 0.000 0.515 199 Y N -1.968 118.560 120.300 0.380 0.000 2.713 199 Y HA 0.851 5.400 4.550 -0.002 0.000 0.335 199 Y C -0.843 175.383 175.900 0.543 0.000 1.222 199 Y CA -1.603 56.687 58.100 0.316 0.000 1.061 199 Y CB 1.194 39.756 38.460 0.169 0.000 1.314 199 Y HN 1.596 nan 8.280 nan 0.000 0.453 200 F N -1.684 118.597 119.950 0.551 0.000 2.926 200 F HA 0.796 5.322 4.527 -0.002 0.000 0.321 200 F C -1.613 174.549 175.800 0.605 0.000 1.168 200 F CA -0.907 57.405 58.000 0.520 0.000 0.890 200 F CB 1.553 40.785 39.000 0.387 0.000 1.357 200 F HN 1.010 nan 8.300 nan 0.000 0.468 201 H N -0.933 118.467 119.070 0.549 0.000 3.042 201 H HA 0.631 5.185 4.556 -0.003 0.000 0.346 201 H C -2.173 173.424 175.328 0.448 0.000 1.294 201 H CA -0.559 55.734 56.048 0.408 0.000 1.141 201 H CB 1.780 31.677 29.762 0.226 0.000 1.872 201 H HN 0.784 nan 8.280 nan 0.000 0.541 202 D N 0.665 121.226 120.400 0.269 0.000 2.726 202 D HA 0.481 5.120 4.640 -0.001 0.000 0.241 202 D C 1.403 177.792 176.300 0.148 0.000 1.150 202 D CA -0.123 53.946 54.000 0.115 0.000 1.089 202 D CB -0.018 40.928 40.800 0.243 0.000 1.260 202 D HN 0.546 nan 8.370 nan 0.000 0.637 203 A N -0.875 122.025 122.820 0.134 0.000 1.933 203 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 203 A C 1.905 179.577 177.584 0.147 0.000 1.175 203 A CA 2.516 54.634 52.037 0.136 0.000 0.628 203 A CB -1.251 17.810 19.000 0.101 0.000 0.814 203 A HN 0.622 nan 8.150 nan 0.000 0.444 204 T N -0.858 113.785 114.554 0.148 0.000 3.033 204 T HA 0.185 4.534 4.350 -0.001 0.000 0.248 204 T C 0.879 175.654 174.700 0.125 0.000 1.040 204 T CA 0.650 62.831 62.100 0.136 0.000 1.133 204 T CB -0.019 68.934 68.868 0.143 0.000 0.895 204 T HN 0.729 nan 8.240 nan 0.000 0.465 205 R N 0.008 120.559 120.500 0.085 0.000 2.817 205 R HA 0.762 5.101 4.340 -0.001 0.000 0.268 205 R C -2.080 174.112 176.300 -0.180 0.000 1.027 205 R CA -0.894 55.145 56.100 -0.102 0.000 0.928 205 R CB 1.352 31.478 30.300 -0.291 0.000 1.228 205 R HN -0.052 nan 8.270 nan 0.000 0.469 206 V N 1.436 121.131 119.914 -0.365 0.000 2.495 206 V HA 0.437 4.556 4.120 -0.001 0.000 0.298 206 V C -1.407 174.355 176.094 -0.555 0.000 1.031 206 V CA -0.666 61.469 62.300 -0.275 0.000 0.871 206 V CB 1.340 33.047 31.823 -0.193 0.000 0.988 206 V HN 0.582 nan 8.190 nan 0.000 0.432 207 Y N 4.586 124.664 120.300 -0.369 0.000 2.331 207 Y HA 0.618 5.166 4.550 -0.002 0.000 0.334 207 Y C -0.081 175.583 175.900 -0.393 0.000 0.960 207 Y CA -0.684 57.081 58.100 -0.558 0.000 1.130 207 Y CB 1.528 39.242 38.460 -1.243 0.000 1.164 207 Y HN 0.407 nan 8.280 nan 0.000 0.458 208 L N 5.302 126.469 121.223 -0.093 0.000 2.275 208 L HA 0.516 4.855 4.340 -0.001 0.000 0.288 208 L C -0.473 176.415 176.870 0.030 0.000 1.046 208 L CA -0.584 54.273 54.840 0.027 0.000 0.805 208 L CB 1.115 43.173 42.059 -0.002 0.000 1.193 208 L HN 0.564 nan 8.230 nan 0.000 0.426 209 I N 5.064 125.699 120.570 0.110 0.000 2.297 209 I HA 0.351 4.520 4.170 -0.001 0.000 0.291 209 I C -0.298 175.906 176.117 0.145 0.000 1.033 209 I CA -0.058 61.298 61.300 0.093 0.000 1.253 209 I CB 0.734 38.783 38.000 0.082 0.000 1.396 209 I HN 0.403 nan 8.210 nan 0.000 0.476 210 L N 5.259 126.546 121.223 0.108 0.000 2.341 210 L HA 0.441 4.780 4.340 -0.001 0.000 0.267 210 L C 0.307 177.167 176.870 -0.017 0.000 1.009 210 L CA -0.864 53.961 54.840 -0.024 0.000 0.819 210 L CB 2.042 44.130 42.059 0.047 0.000 1.323 210 L HN 0.550 nan 8.230 nan 0.000 0.425 211 E N 1.156 121.186 120.200 -0.284 0.000 2.452 211 E HA -0.120 4.230 4.350 -0.001 0.000 0.261 211 E C -1.474 175.264 176.600 0.231 0.000 0.987 211 E CA -0.098 56.329 56.400 0.045 0.000 0.926 211 E CB 0.559 30.235 29.700 -0.038 0.000 0.934 211 E HN 0.382 nan 8.360 nan 0.000 0.452 212 Y N 3.742 124.151 120.300 0.183 0.000 2.383 212 Y HA 0.431 4.981 4.550 -0.001 0.000 0.344 212 Y C -0.819 175.124 175.900 0.072 0.000 0.986 212 Y CA -1.182 56.982 58.100 0.107 0.000 1.175 212 Y CB 0.819 39.343 38.460 0.106 0.000 1.152 212 Y HN 0.478 nan 8.280 nan 0.000 0.511 213 A N 9.232 131.928 122.820 -0.207 0.000 2.322 213 A HA 0.474 4.793 4.320 -0.001 0.000 0.327 213 A C -2.152 175.140 177.584 -0.486 0.000 1.394 213 A CA -1.615 50.246 52.037 -0.292 0.000 0.921 213 A CB 0.349 19.290 19.000 -0.099 0.000 1.153 213 A HN 0.697 nan 8.150 nan 0.000 0.523 214 P HA -0.079 nan 4.420 nan 0.000 0.223 214 P C 0.909 178.091 177.300 -0.197 0.000 1.151 214 P CA 0.808 63.528 63.100 -0.633 0.000 0.787 214 P CB 0.188 31.605 31.700 -0.472 0.000 0.788 215 L N -2.310 118.825 121.223 -0.147 0.000 2.592 215 L HA 0.268 4.607 4.340 -0.001 0.000 0.227 215 L C 1.306 178.159 176.870 -0.029 0.000 1.127 215 L CA 0.303 55.105 54.840 -0.063 0.000 0.884 215 L CB -1.091 40.934 42.059 -0.058 0.000 1.065 215 L HN 0.116 nan 8.230 nan 0.000 0.457 216 G N 0.967 109.750 108.800 -0.029 0.000 2.584 216 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.229 216 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.229 216 G C 0.078 174.984 174.900 0.009 0.000 1.320 216 G CA -0.178 44.928 45.100 0.011 0.000 0.891 216 G HN 0.286 nan 8.290 nan 0.000 0.573 217 T N -1.955 112.623 114.554 0.041 0.000 2.909 217 T HA 0.563 4.912 4.350 -0.001 0.000 0.289 217 T C 1.590 176.339 174.700 0.082 0.000 1.005 217 T CA 0.262 62.397 62.100 0.057 0.000 1.084 217 T CB 1.715 70.639 68.868 0.094 0.000 0.975 217 T HN 1.331 nan 8.240 nan 0.000 0.509 218 V N 1.893 121.845 119.914 0.064 0.000 2.490 218 V HA -0.120 3.999 4.120 -0.001 0.000 0.250 218 V C 2.039 178.267 176.094 0.222 0.000 1.061 218 V CA 1.746 64.108 62.300 0.105 0.000 1.064 218 V CB -1.424 30.407 31.823 0.012 0.000 0.670 218 V HN 0.958 nan 8.190 nan 0.000 0.461 219 Y N 1.526 121.879 120.300 0.088 0.000 2.114 219 Y HA -0.342 4.208 4.550 -0.000 0.000 0.282 219 Y C 2.756 178.705 175.900 0.082 0.000 1.165 219 Y CA 2.467 60.617 58.100 0.083 0.000 1.148 219 Y CB -0.110 38.378 38.460 0.046 0.000 0.972 219 Y HN 0.128 nan 8.280 nan 0.000 0.504 220 R N 1.037 121.701 120.500 0.272 0.000 2.092 220 R HA -0.153 4.186 4.340 -0.001 0.000 0.231 220 R C 2.270 178.630 176.300 0.100 0.000 1.119 220 R CA 2.002 58.203 56.100 0.169 0.000 0.970 220 R CB -0.718 29.682 30.300 0.168 0.000 0.864 220 R HN 0.603 nan 8.270 nan 0.000 0.440 221 E N -0.469 119.817 120.200 0.144 0.000 2.077 221 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 221 E C 1.614 178.376 176.600 0.271 0.000 0.989 221 E CA 1.174 57.690 56.400 0.194 0.000 0.800 221 E CB -0.107 29.720 29.700 0.210 0.000 0.746 221 E HN 0.226 nan 8.360 nan 0.000 0.452 222 L N 1.385 122.725 121.223 0.193 0.000 2.046 222 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 222 L C 2.262 179.073 176.870 -0.098 0.000 1.077 222 L CA 1.776 56.564 54.840 -0.087 0.000 0.747 222 L CB -0.634 41.271 42.059 -0.257 0.000 0.896 222 L HN 0.193 nan 8.230 nan 0.000 0.432 223 Q N -1.030 118.697 119.800 -0.123 0.000 2.170 223 Q HA -0.238 4.102 4.340 -0.001 0.000 0.203 223 Q C 2.094 178.075 176.000 -0.031 0.000 0.976 223 Q CA 1.662 57.397 55.803 -0.113 0.000 0.858 223 Q CB 0.034 28.699 28.738 -0.121 0.000 0.907 223 Q HN 0.501 nan 8.270 nan 0.000 0.433 224 K N -0.101 120.308 120.400 0.014 0.000 2.137 224 K HA 0.017 4.336 4.320 -0.001 0.000 0.202 224 K C 1.723 178.345 176.600 0.037 0.000 1.052 224 K CA 0.658 56.963 56.287 0.030 0.000 0.961 224 K CB 0.280 32.808 32.500 0.047 0.000 0.741 224 K HN 0.122 nan 8.250 nan 0.000 0.452 225 L N 0.052 121.319 121.223 0.072 0.000 2.567 225 L HA 0.108 4.447 4.340 -0.001 0.000 0.225 225 L C 0.740 177.628 176.870 0.030 0.000 1.119 225 L CA 0.029 54.920 54.840 0.084 0.000 0.871 225 L CB 0.006 42.190 42.059 0.209 0.000 1.036 225 L HN 0.127 nan 8.230 nan 0.000 0.459 226 S N -0.127 115.562 115.700 -0.019 0.000 1.619 226 S HA -0.280 4.189 4.470 -0.001 0.000 0.235 226 S C 0.414 174.947 174.600 -0.111 0.000 0.805 226 S CA 2.300 60.462 58.200 -0.064 0.000 1.403 226 S CB -0.697 62.471 63.200 -0.053 0.000 1.782 226 S HN 0.708 nan 8.310 nan 0.000 0.524 227 K N -0.139 120.207 120.400 -0.090 0.000 2.555 227 K HA 0.692 5.011 4.320 -0.001 0.000 0.279 227 K C -1.497 175.137 176.600 0.056 0.000 0.986 227 K CA -0.988 55.219 56.287 -0.132 0.000 0.880 227 K CB 0.920 33.371 32.500 -0.082 0.000 1.474 227 K HN 0.057 nan 8.250 nan 0.000 0.433 228 F N 1.406 121.376 119.950 0.033 0.000 2.432 228 F HA 0.254 4.780 4.527 -0.002 0.000 0.329 228 F C 0.475 176.282 175.800 0.010 0.000 1.076 228 F CA -1.136 56.859 58.000 -0.009 0.000 1.018 228 F CB 0.898 39.873 39.000 -0.041 0.000 1.201 228 F HN 0.725 nan 8.300 nan 0.000 0.489 229 D N -0.443 120.058 120.400 0.168 0.000 2.398 229 D HA 0.100 4.740 4.640 -0.001 0.000 0.247 229 D C 0.554 176.928 176.300 0.123 0.000 1.227 229 D CA -0.293 53.765 54.000 0.096 0.000 0.980 229 D CB 0.492 41.300 40.800 0.013 0.000 1.106 229 D HN 0.617 nan 8.370 nan 0.000 0.493 230 E N -1.067 119.208 120.200 0.124 0.000 2.204 230 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 230 E C 1.692 178.235 176.600 -0.095 0.000 0.989 230 E CA 0.793 57.287 56.400 0.156 0.000 0.824 230 E CB 0.017 29.834 29.700 0.196 0.000 0.756 230 E HN 0.623 nan 8.360 nan 0.000 0.477 231 Q N 1.296 121.019 119.800 -0.128 0.000 2.020 231 Q HA -0.148 4.192 4.340 -0.001 0.000 0.198 231 Q C 2.212 178.066 176.000 -0.243 0.000 0.974 231 Q CA 1.216 56.898 55.803 -0.203 0.000 0.829 231 Q CB 0.007 28.645 28.738 -0.168 0.000 0.894 231 Q HN 0.030 nan 8.270 nan 0.000 0.433 232 R N -0.529 119.802 120.500 -0.282 0.000 2.083 232 R HA -0.142 4.197 4.340 -0.001 0.000 0.237 232 R C 2.052 178.036 176.300 -0.526 0.000 1.137 232 R CA 2.112 57.882 56.100 -0.551 0.000 0.951 232 R CB -0.486 29.405 30.300 -0.681 0.000 0.851 232 R HN 0.327 nan 8.270 nan 0.000 0.434 233 T N 0.409 114.895 114.554 -0.113 0.000 2.684 233 T HA -0.151 4.198 4.350 -0.001 0.000 0.267 233 T C 1.774 176.616 174.700 0.237 0.000 1.036 233 T CA 1.577 63.828 62.100 0.251 0.000 1.148 233 T CB -0.328 68.847 68.868 0.512 0.000 0.863 233 T HN 0.498 nan 8.240 nan 0.000 0.436 234 A N 0.958 123.784 122.820 0.010 0.000 1.968 234 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 234 A C 2.522 180.094 177.584 -0.020 0.000 1.169 234 A CA 1.749 53.740 52.037 -0.075 0.000 0.638 234 A CB -1.007 17.678 19.000 -0.525 0.000 0.812 234 A HN 0.474 nan 8.150 nan 0.000 0.446 235 T N -0.827 113.671 114.554 -0.093 0.000 2.708 235 T HA -0.142 4.208 4.350 -0.001 0.000 0.266 235 T C 1.751 176.516 174.700 0.109 0.000 1.037 235 T CA 1.632 63.697 62.100 -0.057 0.000 1.146 235 T CB -0.445 68.320 68.868 -0.173 0.000 0.865 235 T HN 0.494 nan 8.240 nan 0.000 0.435 236 Y N 1.188 121.506 120.300 0.030 0.000 2.165 236 Y HA -0.047 4.502 4.550 -0.001 0.000 0.286 236 Y C 2.444 178.462 175.900 0.196 0.000 1.155 236 Y CA -0.289 57.868 58.100 0.096 0.000 1.164 236 Y CB -0.874 37.626 38.460 0.067 0.000 0.978 236 Y HN 0.171 nan 8.280 nan 0.000 0.513 237 I N -0.677 120.133 120.570 0.401 0.000 2.252 237 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 237 I C 2.168 178.401 176.117 0.193 0.000 1.102 237 I CA 1.427 62.903 61.300 0.294 0.000 1.385 237 I CB -1.630 36.548 38.000 0.297 0.000 1.064 237 I HN 0.176 nan 8.210 nan 0.000 0.414 238 T N 0.782 115.434 114.554 0.163 0.000 2.684 238 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 238 T C 1.798 176.572 174.700 0.122 0.000 1.036 238 T CA 1.511 63.682 62.100 0.118 0.000 1.148 238 T CB -0.195 68.721 68.868 0.079 0.000 0.863 238 T HN 0.415 nan 8.240 nan 0.000 0.436 239 E N 0.532 120.819 120.200 0.146 0.000 2.077 239 E HA -0.059 4.290 4.350 -0.001 0.000 0.193 239 E C 2.261 178.934 176.600 0.122 0.000 0.989 239 E CA 0.840 57.326 56.400 0.143 0.000 0.800 239 E CB -0.268 29.525 29.700 0.155 0.000 0.746 239 E HN 0.406 nan 8.360 nan 0.000 0.452 240 L N 0.553 121.850 121.223 0.122 0.000 2.027 240 L HA -0.174 4.165 4.340 -0.001 0.000 0.206 240 L C 2.590 179.487 176.870 0.045 0.000 1.074 240 L CA 1.099 55.986 54.840 0.078 0.000 0.745 240 L CB -0.427 41.684 42.059 0.087 0.000 0.898 240 L HN 0.135 nan 8.230 nan 0.000 0.433 241 A N 0.056 122.914 122.820 0.063 0.000 1.933 241 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 241 A C 2.059 179.656 177.584 0.022 0.000 1.175 241 A CA 1.920 53.979 52.037 0.036 0.000 0.628 241 A CB -0.596 18.443 19.000 0.065 0.000 0.814 241 A HN 0.439 nan 8.150 nan 0.000 0.444 242 N N 0.572 119.308 118.700 0.060 0.000 2.069 242 N HA -0.139 4.600 4.740 -0.001 0.000 0.191 242 N C 1.919 177.402 175.510 -0.045 0.000 1.031 242 N CA 1.765 54.867 53.050 0.087 0.000 0.852 242 N CB -0.677 37.921 38.487 0.184 0.000 1.018 242 N HN 0.469 nan 8.380 nan 0.000 0.423 243 A N 1.109 123.825 122.820 -0.173 0.000 1.902 243 A HA -0.051 4.268 4.320 -0.001 0.000 0.217 243 A C 2.403 179.908 177.584 -0.132 0.000 1.181 243 A CA 1.000 52.776 52.037 -0.435 0.000 0.623 243 A CB -0.760 18.137 19.000 -0.170 0.000 0.818 243 A HN 0.231 nan 8.150 nan 0.000 0.443 244 L N -0.867 120.320 121.223 -0.060 0.000 2.141 244 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 244 L C 2.876 179.567 176.870 -0.298 0.000 1.094 244 L CA 1.280 56.049 54.840 -0.118 0.000 0.763 244 L CB -0.410 41.554 42.059 -0.158 0.000 0.908 244 L HN 0.487 nan 8.230 nan 0.000 0.437 245 S N -0.537 115.063 115.700 -0.167 0.000 2.356 245 S HA -0.277 4.192 4.470 -0.001 0.000 0.223 245 S C 2.089 176.701 174.600 0.021 0.000 1.032 245 S CA 1.409 59.563 58.200 -0.077 0.000 1.005 245 S CB -0.370 62.841 63.200 0.018 0.000 0.867 245 S HN 0.514 nan 8.310 nan 0.000 0.449 246 Y N 1.265 121.524 120.300 -0.069 0.000 2.165 246 Y HA -0.212 4.337 4.550 -0.002 0.000 0.286 246 Y C 2.548 178.425 175.900 -0.038 0.000 1.155 246 Y CA 1.865 59.948 58.100 -0.029 0.000 1.164 246 Y CB -0.911 37.535 38.460 -0.024 0.000 0.978 246 Y HN 0.394 nan 8.280 nan 0.000 0.513 247 C N 0.306 119.487 119.300 -0.198 0.000 2.429 247 C HA -0.179 4.281 4.460 -0.001 0.000 0.277 247 C C 2.527 177.501 174.990 -0.028 0.000 1.262 247 C CA 1.544 60.420 59.018 -0.237 0.000 1.733 247 C CB -1.571 26.144 27.740 -0.042 0.000 2.010 247 C HN 0.669 nan 8.230 nan 0.000 0.483 248 H N 0.718 119.756 119.070 -0.054 0.000 2.421 248 H HA -0.128 4.427 4.556 -0.001 0.000 0.298 248 H C 2.445 177.741 175.328 -0.052 0.000 1.087 248 H CA 1.441 57.482 56.048 -0.011 0.000 1.330 248 H CB -0.027 29.758 29.762 0.039 0.000 1.388 248 H HN 0.611 nan 8.280 nan 0.000 0.526 249 S N 1.295 117.014 115.700 0.031 0.000 2.474 249 S HA -0.113 4.357 4.470 -0.001 0.000 0.235 249 S C 1.428 175.976 174.600 -0.087 0.000 0.997 249 S CA 0.847 59.032 58.200 -0.024 0.000 0.949 249 S CB -0.123 63.057 63.200 -0.032 0.000 0.766 249 S HN 0.538 nan 8.310 nan 0.000 0.517 250 K N -0.254 120.048 120.400 -0.162 0.000 2.726 250 K HA 0.455 4.774 4.320 -0.001 0.000 0.209 250 K C -0.325 176.209 176.600 -0.110 0.000 1.082 250 K CA -0.886 55.300 56.287 -0.168 0.000 1.081 250 K CB 0.363 32.695 32.500 -0.281 0.000 0.830 250 K HN -0.053 nan 8.250 nan 0.000 0.470 251 R N -0.567 119.901 120.500 -0.053 0.000 3.878 251 R HA -0.107 4.232 4.340 -0.001 0.000 0.330 251 R C -0.830 175.473 176.300 0.006 0.000 1.186 251 R CA 0.579 56.669 56.100 -0.016 0.000 0.885 251 R CB -2.925 27.367 30.300 -0.014 0.000 1.377 251 R HN 0.310 nan 8.270 nan 0.000 0.523 252 V N 1.333 121.248 119.914 0.001 0.000 2.417 252 V HA 0.564 4.684 4.120 -0.001 0.000 0.291 252 V C 0.735 176.954 176.094 0.208 0.000 1.024 252 V CA -0.612 61.714 62.300 0.043 0.000 0.861 252 V CB 2.017 33.765 31.823 -0.124 0.000 0.985 252 V HN 0.131 nan 8.190 nan 0.000 0.436 253 I N 3.485 124.209 120.570 0.258 0.000 2.569 253 I HA 0.451 4.620 4.170 -0.001 0.000 0.296 253 I C -0.470 175.892 176.117 0.409 0.000 1.028 253 I CA -0.693 60.793 61.300 0.311 0.000 1.082 253 I CB 2.065 40.132 38.000 0.112 0.000 1.264 253 I HN 0.644 nan 8.210 nan 0.000 0.429 254 H N 5.011 124.262 119.070 0.301 0.000 2.467 254 H HA 0.440 4.995 4.556 -0.001 0.000 0.331 254 H C 0.227 175.515 175.328 -0.067 0.000 1.120 254 H CA -0.343 55.711 56.048 0.010 0.000 1.270 254 H CB 1.070 30.732 29.762 -0.167 0.000 1.466 254 H HN 0.478 nan 8.280 nan 0.000 0.504 255 R N 1.332 121.743 120.500 -0.149 0.000 3.074 255 R HA 0.006 4.345 4.340 -0.001 0.000 0.193 255 R C 0.052 176.457 176.300 0.175 0.000 0.992 255 R CA -0.139 55.918 56.100 -0.071 0.000 1.177 255 R CB -0.007 30.174 30.300 -0.198 0.000 0.860 255 R HN 0.800 nan 8.270 nan 0.000 0.490 256 D N 0.673 121.114 120.400 0.069 0.000 2.378 256 D HA 0.031 4.670 4.640 -0.001 0.000 0.238 256 D C -0.180 176.164 176.300 0.075 0.000 1.180 256 D CA 0.401 54.463 54.000 0.102 0.000 0.895 256 D CB 0.581 41.445 40.800 0.107 0.000 1.192 256 D HN 0.243 nan 8.370 nan 0.000 0.438 257 I N 0.187 120.722 120.570 -0.059 0.000 2.439 257 I HA 0.216 4.385 4.170 -0.001 0.000 0.283 257 I C 0.094 175.990 176.117 -0.368 0.000 1.023 257 I CA -0.803 60.353 61.300 -0.239 0.000 1.100 257 I CB 1.405 39.191 38.000 -0.358 0.000 1.238 257 I HN 0.050 nan 8.210 nan 0.000 0.445 258 K N 7.229 127.369 120.400 -0.432 0.000 2.156 258 K HA 0.417 4.737 4.320 -0.001 0.000 0.254 258 K C -1.805 174.584 176.600 -0.351 0.000 0.950 258 K CA -1.686 54.151 56.287 -0.751 0.000 0.849 258 K CB 1.823 33.986 32.500 -0.563 0.000 1.100 258 K HN 0.191 nan 8.250 nan 0.000 0.434 259 P HA -0.182 nan 4.420 nan 0.000 0.219 259 P C 0.241 177.599 177.300 0.098 0.000 1.146 259 P CA 1.419 64.564 63.100 0.076 0.000 0.808 259 P CB 0.303 32.154 31.700 0.252 0.000 0.779 260 E N -0.111 120.110 120.200 0.034 0.000 2.265 260 E HA -0.131 4.218 4.350 -0.001 0.000 0.196 260 E C 1.107 177.667 176.600 -0.066 0.000 0.996 260 E CA 0.993 57.355 56.400 -0.062 0.000 0.832 260 E CB -0.872 28.689 29.700 -0.232 0.000 0.756 260 E HN 0.493 nan 8.360 nan 0.000 0.491 261 N N -0.233 118.422 118.700 -0.075 0.000 2.238 261 N HA 0.176 4.915 4.740 -0.001 0.000 0.222 261 N C -0.829 174.657 175.510 -0.040 0.000 1.133 261 N CA -0.149 52.860 53.050 -0.067 0.000 0.854 261 N CB 0.569 39.005 38.487 -0.085 0.000 1.041 261 N HN -0.012 nan 8.380 nan 0.000 0.510 262 L N 1.697 122.904 121.223 -0.027 0.000 2.305 262 L HA 0.513 4.852 4.340 -0.001 0.000 0.284 262 L C -0.571 176.280 176.870 -0.032 0.000 1.013 262 L CA -0.557 54.267 54.840 -0.028 0.000 0.819 262 L CB 1.581 43.624 42.059 -0.028 0.000 1.227 262 L HN -0.076 nan 8.230 nan 0.000 0.417 263 L N 3.782 124.985 121.223 -0.033 0.000 2.331 263 L HA 0.634 4.973 4.340 -0.001 0.000 0.268 263 L C -0.651 176.177 176.870 -0.069 0.000 1.015 263 L CA -0.811 54.008 54.840 -0.036 0.000 0.807 263 L CB 2.049 44.100 42.059 -0.013 0.000 1.293 263 L HN 0.429 nan 8.230 nan 0.000 0.451 264 L N 0.440 121.620 121.223 -0.071 0.000 2.356 264 L HA 0.555 4.894 4.340 -0.001 0.000 0.277 264 L C 0.448 177.266 176.870 -0.087 0.000 0.996 264 L CA -0.482 54.310 54.840 -0.080 0.000 0.822 264 L CB 1.709 43.724 42.059 -0.074 0.000 1.256 264 L HN 0.650 nan 8.230 nan 0.000 0.413 265 G N 0.396 109.152 108.800 -0.074 0.000 2.588 265 G HA2 0.201 4.160 3.960 -0.001 0.000 0.278 265 G HA3 0.201 4.160 3.960 -0.001 0.000 0.278 265 G C 1.036 175.878 174.900 -0.097 0.000 1.307 265 G CA 0.232 45.276 45.100 -0.092 0.000 1.016 265 G HN 0.721 nan 8.290 nan 0.000 0.503 266 S N -1.154 114.485 115.700 -0.102 0.000 2.419 266 S HA -0.029 4.440 4.470 -0.001 0.000 0.235 266 S C 1.955 176.520 174.600 -0.058 0.000 1.019 266 S CA 1.443 59.590 58.200 -0.089 0.000 0.982 266 S CB -0.169 62.984 63.200 -0.078 0.000 0.789 266 S HN 1.070 nan 8.310 nan 0.000 0.490 267 A N 0.276 123.069 122.820 -0.046 0.000 2.379 267 A HA 0.642 4.961 4.320 -0.001 0.000 0.236 267 A C 1.523 179.089 177.584 -0.030 0.000 1.272 267 A CA 0.245 52.261 52.037 -0.036 0.000 0.886 267 A CB -0.930 18.052 19.000 -0.029 0.000 0.962 267 A HN 1.482 nan 8.150 nan 0.000 0.504 268 G N 0.041 108.823 108.800 -0.030 0.000 2.143 268 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.249 268 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.249 268 G C -0.276 174.641 174.900 0.029 0.000 0.981 268 G CA 0.302 45.396 45.100 -0.010 0.000 0.665 268 G HN 0.651 nan 8.290 nan 0.000 0.528 269 E N -0.242 119.963 120.200 0.008 0.000 2.373 269 E HA 0.580 4.929 4.350 -0.001 0.000 0.267 269 E C 0.709 177.308 176.600 -0.001 0.000 1.032 269 E CA -0.646 55.769 56.400 0.026 0.000 0.889 269 E CB 1.304 31.013 29.700 0.014 0.000 0.984 269 E HN 0.463 nan 8.360 nan 0.000 0.425 270 L N 2.420 123.642 121.223 -0.002 0.000 2.397 270 L HA 0.230 4.569 4.340 -0.001 0.000 0.271 270 L C -0.595 176.269 176.870 -0.011 0.000 1.148 270 L CA -0.221 54.568 54.840 -0.085 0.000 0.825 270 L CB 0.376 42.354 42.059 -0.135 0.000 1.117 270 L HN 0.371 nan 8.230 nan 0.000 0.456 271 K N 6.962 127.353 120.400 -0.016 0.000 2.502 271 K HA 0.392 4.712 4.320 -0.001 0.000 0.254 271 K C -0.905 175.726 176.600 0.051 0.000 0.947 271 K CA -0.551 55.760 56.287 0.040 0.000 0.834 271 K CB 1.993 34.515 32.500 0.037 0.000 1.112 271 K HN 0.575 nan 8.250 nan 0.000 0.427 272 I N 2.304 122.934 120.570 0.099 0.000 2.581 272 I HA -0.069 4.100 4.170 -0.001 0.000 0.285 272 I C 1.170 177.397 176.117 0.183 0.000 1.129 272 I CA 0.345 61.714 61.300 0.114 0.000 1.397 272 I CB 0.804 38.906 38.000 0.171 0.000 1.399 272 I HN 0.736 nan 8.210 nan 0.000 0.537 273 A N 4.608 127.504 122.820 0.127 0.000 2.324 273 A HA 0.086 4.405 4.320 -0.001 0.000 0.220 273 A C 0.455 178.137 177.584 0.162 0.000 1.209 273 A CA -0.156 51.975 52.037 0.156 0.000 0.918 273 A CB -0.109 18.929 19.000 0.064 0.000 0.959 273 A HN 0.750 nan 8.150 nan 0.000 0.507 274 D N -1.434 119.028 120.400 0.103 0.000 2.313 274 D HA 0.242 4.882 4.640 -0.001 0.000 0.247 274 D C -0.312 176.099 176.300 0.184 0.000 1.094 274 D CA -0.647 53.369 54.000 0.027 0.000 0.925 274 D CB 0.289 41.058 40.800 -0.052 0.000 1.188 274 D HN -0.015 nan 8.370 nan 0.000 0.430 275 F N 0.609 120.461 119.950 -0.163 0.000 2.696 275 F HA 0.320 4.847 4.527 -0.000 0.000 0.296 275 F C 1.726 177.220 175.800 -0.510 0.000 1.181 275 F CA -0.979 56.952 58.000 -0.115 0.000 1.411 275 F CB -0.358 38.652 39.000 0.016 0.000 1.014 275 F HN 0.555 nan 8.300 nan 0.000 0.512 276 G N -0.113 108.200 108.800 -0.812 0.000 3.197 276 G HA2 0.152 4.112 3.960 -0.001 0.000 0.257 276 G HA3 0.152 4.112 3.960 -0.001 0.000 0.257 276 G C -0.450 173.767 174.900 -1.139 0.000 0.835 276 G CA -0.263 44.307 45.100 -0.883 0.000 2.001 276 G HN 0.244 nan 8.290 nan 0.000 0.625 277 W N 0.152 121.274 121.300 -0.296 0.000 2.703 277 W HA 0.694 5.353 4.660 -0.002 0.000 0.359 277 W C 0.347 176.776 176.519 -0.150 0.000 1.168 277 W CA -0.802 56.418 57.345 -0.209 0.000 1.177 277 W CB 1.691 31.079 29.460 -0.120 0.000 1.434 277 W HN 0.335 nan 8.180 nan 0.000 0.618 278 S N -1.118 114.684 115.700 0.170 0.000 2.543 278 S HA 0.269 4.738 4.470 -0.001 0.000 0.274 278 S C -0.652 173.983 174.600 0.058 0.000 1.149 278 S CA -0.674 57.555 58.200 0.049 0.000 0.866 278 S CB 1.590 64.746 63.200 -0.074 0.000 1.111 278 S HN 0.607 nan 8.310 nan 0.000 0.457 279 V N 0.647 120.596 119.914 0.058 0.000 2.346 279 V HA 0.260 4.379 4.120 -0.001 0.000 0.244 279 V C 0.126 176.312 176.094 0.154 0.000 1.037 279 V CA 2.000 64.348 62.300 0.080 0.000 1.029 279 V CB -0.570 31.293 31.823 0.065 0.000 0.663 279 V HN 1.047 nan 8.190 nan 0.000 0.454 280 H N -1.228 117.865 119.070 0.039 0.000 3.184 280 H HA 0.631 5.186 4.556 -0.001 0.000 0.317 280 H C -0.378 174.977 175.328 0.045 0.000 1.065 280 H CA 0.146 56.220 56.048 0.042 0.000 1.462 280 H CB 1.292 31.066 29.762 0.020 0.000 2.037 280 H HN 0.551 nan 8.280 nan 0.000 0.431 291 G N 0.615 109.499 108.800 0.140 0.000 2.640 291 G HA2 0.326 4.285 3.960 -0.001 0.000 0.686 291 G HA3 0.326 4.285 3.960 -0.001 0.000 0.686 291 G C -0.857 174.171 174.900 0.213 0.000 1.229 291 G CA -0.065 45.125 45.100 0.150 0.000 0.796 291 G HN 0.795 nan 8.290 nan 0.000 0.654 292 T N 1.471 116.123 114.554 0.163 0.000 2.916 292 T HA 0.313 4.662 4.350 -0.001 0.000 0.303 292 T C 1.930 176.690 174.700 0.099 0.000 1.025 292 T CA 0.256 62.447 62.100 0.152 0.000 1.142 292 T CB 0.609 69.560 68.868 0.139 0.000 0.947 292 T HN 0.497 nan 8.240 nan 0.000 0.544 293 L N 2.241 123.459 121.223 -0.009 0.000 2.558 293 L HA 0.063 4.402 4.340 -0.001 0.000 0.225 293 L C 2.135 178.960 176.870 -0.076 0.000 1.128 293 L CA 0.204 54.987 54.840 -0.095 0.000 0.868 293 L CB -0.176 41.706 42.059 -0.294 0.000 1.006 293 L HN 0.647 nan 8.230 nan 0.000 0.454 294 D N 0.563 120.905 120.400 -0.097 0.000 2.203 294 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 294 D C 1.306 177.370 176.300 -0.394 0.000 0.997 294 D CA 1.902 55.718 54.000 -0.307 0.000 0.863 294 D CB 0.075 40.535 40.800 -0.568 0.000 0.928 294 D HN 0.439 nan 8.370 nan 0.000 0.458 295 Y N -0.374 119.983 120.300 0.094 0.000 2.467 295 Y HA 0.287 4.836 4.550 -0.002 0.000 0.250 295 Y C 0.802 176.801 175.900 0.165 0.000 1.155 295 Y CA -0.325 57.853 58.100 0.130 0.000 1.249 295 Y CB 0.408 38.904 38.460 0.060 0.000 1.146 295 Y HN -0.208 nan 8.280 nan 0.000 0.524 296 L N 4.096 125.401 121.223 0.137 0.000 2.326 296 L HA 0.294 4.633 4.340 -0.001 0.000 0.278 296 L C -2.140 174.535 176.870 -0.326 0.000 1.092 296 L CA -2.025 52.781 54.840 -0.055 0.000 0.810 296 L CB 0.910 42.899 42.059 -0.118 0.000 1.153 296 L HN -0.132 nan 8.230 nan 0.000 0.439 297 P HA 0.197 nan 4.420 nan 0.000 0.276 297 P C -2.414 174.268 177.300 -1.030 0.000 1.244 297 P CA -1.727 60.467 63.100 -1.510 0.000 0.801 297 P CB 0.537 31.591 31.700 -1.077 0.000 1.006 298 P HA -0.214 nan 4.420 nan 0.000 0.215 298 P C 1.598 178.561 177.300 -0.562 0.000 1.157 298 P CA 1.801 64.411 63.100 -0.817 0.000 0.874 298 P CB -0.227 30.876 31.700 -0.994 0.000 0.790 299 E N -0.399 119.494 120.200 -0.511 0.000 2.265 299 E HA -0.175 4.174 4.350 -0.001 0.000 0.196 299 E C 1.735 178.259 176.600 -0.126 0.000 0.996 299 E CA 1.316 57.558 56.400 -0.262 0.000 0.832 299 E CB -1.054 28.536 29.700 -0.183 0.000 0.756 299 E HN 0.315 nan 8.360 nan 0.000 0.491 300 M N 0.621 120.105 119.600 -0.194 0.000 2.388 300 M HA 0.093 4.572 4.480 -0.001 0.000 0.265 300 M C 2.470 178.710 176.300 -0.099 0.000 1.088 300 M CA 0.975 56.211 55.300 -0.107 0.000 1.134 300 M CB -0.119 32.339 32.600 -0.236 0.000 1.384 300 M HN 0.199 nan 8.290 nan 0.000 0.447 301 I N -2.965 117.486 120.570 -0.199 0.000 3.265 301 I HA 0.052 4.221 4.170 -0.001 0.000 0.282 301 I C 1.177 177.279 176.117 -0.026 0.000 1.207 301 I CA 0.737 61.953 61.300 -0.140 0.000 1.449 301 I CB -0.248 37.522 38.000 -0.385 0.000 1.121 301 I HN 0.084 nan 8.210 nan 0.000 0.442 302 E N 1.879 122.011 120.200 -0.112 0.000 2.502 302 E HA 0.157 4.506 4.350 -0.001 0.000 0.194 302 E C 1.233 177.856 176.600 0.039 0.000 1.062 302 E CA 0.470 56.871 56.400 0.001 0.000 0.867 302 E CB 0.134 29.800 29.700 -0.056 0.000 0.888 302 E HN 0.732 nan 8.360 nan 0.000 0.510 303 G N 1.895 110.713 108.800 0.030 0.000 2.160 303 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 303 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 303 G C 0.227 175.132 174.900 0.009 0.000 1.022 303 G CA 0.370 45.491 45.100 0.035 0.000 0.741 303 G HN 0.108 nan 8.290 nan 0.000 0.508 304 R N -1.027 119.467 120.500 -0.010 0.000 2.524 304 R HA 0.824 5.163 4.340 -0.001 0.000 0.236 304 R C 1.194 177.459 176.300 -0.058 0.000 1.240 304 R CA -0.563 55.518 56.100 -0.033 0.000 1.111 304 R CB 0.268 30.537 30.300 -0.051 0.000 1.436 304 R HN 0.310 nan 8.270 nan 0.000 0.573 305 M N 2.138 121.689 119.600 -0.082 0.000 2.188 305 M HA 0.257 4.736 4.480 -0.001 0.000 0.357 305 M C -0.537 175.708 176.300 -0.091 0.000 1.204 305 M CA -0.064 55.148 55.300 -0.146 0.000 1.095 305 M CB 1.204 33.740 32.600 -0.107 0.000 1.604 305 M HN 0.522 nan 8.290 nan 0.000 0.464 306 H N 0.549 119.629 119.070 0.018 0.000 2.572 306 H HA 0.730 5.285 4.556 -0.001 0.000 0.359 306 H C -1.696 173.694 175.328 0.104 0.000 1.134 306 H CA -1.030 55.026 56.048 0.013 0.000 1.187 306 H CB 1.672 31.414 29.762 -0.034 0.000 1.597 306 H HN 0.722 nan 8.280 nan 0.000 0.524 307 D N 1.387 121.920 120.400 0.221 0.000 2.904 307 D HA 0.034 4.673 4.640 -0.001 0.000 0.290 307 D C 0.597 176.973 176.300 0.128 0.000 1.180 307 D CA -0.726 53.396 54.000 0.203 0.000 1.065 307 D CB 0.114 40.971 40.800 0.094 0.000 1.386 307 D HN 0.471 nan 8.370 nan 0.000 0.599 308 E N -0.252 119.968 120.200 0.032 0.000 2.393 308 E HA -0.128 4.221 4.350 -0.001 0.000 0.201 308 E C 1.222 177.865 176.600 0.072 0.000 1.025 308 E CA 0.984 57.323 56.400 -0.102 0.000 0.856 308 E CB -0.318 29.092 29.700 -0.483 0.000 0.771 308 E HN 0.268 nan 8.360 nan 0.000 0.526 309 K N 0.437 120.895 120.400 0.095 0.000 2.439 309 K HA 0.043 4.362 4.320 -0.001 0.000 0.197 309 K C 1.809 178.502 176.600 0.155 0.000 1.041 309 K CA 0.313 56.681 56.287 0.135 0.000 0.970 309 K CB -0.135 32.428 32.500 0.105 0.000 0.773 309 K HN 0.144 nan 8.250 nan 0.000 0.479 310 V N 2.771 122.761 119.914 0.127 0.000 2.287 310 V HA -0.284 3.836 4.120 -0.001 0.000 0.248 310 V C 1.766 177.971 176.094 0.185 0.000 1.053 310 V CA 2.450 64.812 62.300 0.105 0.000 1.027 310 V CB -0.671 31.163 31.823 0.018 0.000 0.646 310 V HN 0.430 nan 8.190 nan 0.000 0.447 311 D N -0.414 120.109 120.400 0.206 0.000 2.312 311 D HA -0.115 4.525 4.640 -0.001 0.000 0.211 311 D C 1.815 178.215 176.300 0.166 0.000 0.964 311 D CA 0.724 54.837 54.000 0.189 0.000 0.877 311 D CB -0.442 40.495 40.800 0.229 0.000 0.924 311 D HN 0.395 nan 8.370 nan 0.000 0.515 312 L N -0.488 120.855 121.223 0.200 0.000 2.072 312 L HA -0.034 4.305 4.340 -0.001 0.000 0.205 312 L C 2.462 179.425 176.870 0.155 0.000 1.079 312 L CA 0.983 55.921 54.840 0.163 0.000 0.752 312 L CB -0.535 41.628 42.059 0.174 0.000 0.906 312 L HN 0.217 nan 8.230 nan 0.000 0.436 313 W N 0.723 122.037 121.300 0.023 0.000 2.318 313 W HA -0.256 4.403 4.660 -0.002 0.000 0.313 313 W C 2.449 178.963 176.519 -0.008 0.000 1.221 313 W CA 2.012 59.356 57.345 -0.001 0.000 1.266 313 W CB -0.315 29.132 29.460 -0.022 0.000 1.150 313 W HN 0.152 nan 8.180 nan 0.000 0.496 314 S N 1.443 117.277 115.700 0.223 0.000 2.374 314 S HA -0.232 4.237 4.470 -0.001 0.000 0.227 314 S C 1.943 176.512 174.600 -0.051 0.000 1.037 314 S CA 1.792 60.050 58.200 0.096 0.000 1.024 314 S CB -0.787 62.456 63.200 0.071 0.000 0.861 314 S HN 0.292 nan 8.310 nan 0.000 0.456 315 L N 0.803 122.000 121.223 -0.043 0.000 2.083 315 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 315 L C 2.776 179.558 176.870 -0.146 0.000 1.083 315 L CA 1.219 56.018 54.840 -0.069 0.000 0.752 315 L CB -1.131 40.923 42.059 -0.007 0.000 0.899 315 L HN 0.435 nan 8.230 nan 0.000 0.433 316 G N -0.412 108.257 108.800 -0.217 0.000 2.421 316 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 316 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 316 G C 1.592 176.243 174.900 -0.414 0.000 1.171 316 G CA 0.865 45.768 45.100 -0.327 0.000 0.775 316 G HN 0.182 nan 8.290 nan 0.000 0.543 317 V N 0.918 120.547 119.914 -0.474 0.000 2.295 317 V HA -0.140 3.979 4.120 -0.001 0.000 0.246 317 V C 2.910 178.843 176.094 -0.268 0.000 1.049 317 V CA 1.532 63.590 62.300 -0.403 0.000 1.024 317 V CB -0.465 31.225 31.823 -0.222 0.000 0.648 317 V HN 0.326 nan 8.190 nan 0.000 0.447 318 L N -0.909 120.138 121.223 -0.292 0.000 2.056 318 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 318 L C 2.698 179.124 176.870 -0.740 0.000 1.078 318 L CA 1.570 56.044 54.840 -0.610 0.000 0.749 318 L CB -0.691 40.993 42.059 -0.624 0.000 0.901 318 L HN 0.455 nan 8.230 nan 0.000 0.433 319 C N -0.631 118.464 119.300 -0.342 0.000 2.398 319 C HA -0.285 4.175 4.460 -0.001 0.000 0.276 319 C C 2.858 177.819 174.990 -0.048 0.000 1.222 319 C CA 1.085 60.044 59.018 -0.097 0.000 1.746 319 C CB -0.667 27.044 27.740 -0.048 0.000 2.039 319 C HN 0.593 nan 8.230 nan 0.000 0.470 320 Y N 1.447 121.601 120.300 -0.244 0.000 2.145 320 Y HA -0.145 4.404 4.550 -0.001 0.000 0.286 320 Y C 2.441 178.255 175.900 -0.143 0.000 1.145 320 Y CA 2.457 60.436 58.100 -0.203 0.000 1.148 320 Y CB -0.706 37.522 38.460 -0.386 0.000 0.981 320 Y HN 0.523 nan 8.280 nan 0.000 0.507 321 E N -0.715 119.525 120.200 0.066 0.000 2.110 321 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 321 E C 1.931 178.569 176.600 0.064 0.000 0.988 321 E CA 1.387 57.821 56.400 0.056 0.000 0.804 321 E CB -0.351 29.359 29.700 0.016 0.000 0.745 321 E HN 0.409 nan 8.360 nan 0.000 0.458 322 F N 0.823 120.760 119.950 -0.021 0.000 2.134 322 F HA -0.132 4.394 4.527 -0.002 0.000 0.299 322 F C 2.155 177.903 175.800 -0.086 0.000 1.097 322 F CA 0.923 58.867 58.000 -0.093 0.000 1.264 322 F CB -0.762 38.396 39.000 0.263 0.000 1.001 322 F HN 0.101 nan 8.300 nan 0.000 0.479 323 L N -1.341 119.997 121.223 0.192 0.000 2.240 323 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 323 L C 1.999 178.963 176.870 0.156 0.000 1.106 323 L CA 0.440 55.377 54.840 0.162 0.000 0.793 323 L CB -0.333 41.782 42.059 0.095 0.000 0.927 323 L HN -0.069 nan 8.230 nan 0.000 0.446 324 V N -1.435 118.475 119.914 -0.007 0.000 3.212 324 V HA 0.303 4.423 4.120 -0.001 0.000 0.244 324 V C 1.561 177.690 176.094 0.057 0.000 1.151 324 V CA 0.971 63.291 62.300 0.034 0.000 1.119 324 V CB 0.505 32.096 31.823 -0.386 0.000 0.838 324 V HN 0.547 nan 8.190 nan 0.000 0.470 325 G N 1.315 110.108 108.800 -0.013 0.000 2.179 325 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.220 325 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.220 325 G C 0.137 175.027 174.900 -0.018 0.000 0.990 325 G CA 0.245 45.315 45.100 -0.050 0.000 0.646 325 G HN 0.695 nan 8.290 nan 0.000 0.517 326 K N -0.506 119.917 120.400 0.038 0.000 2.556 326 K HA 0.688 5.007 4.320 -0.001 0.000 0.274 326 K C -3.447 173.200 176.600 0.079 0.000 0.966 326 K CA -2.073 54.242 56.287 0.047 0.000 0.865 326 K CB 3.036 35.558 32.500 0.037 0.000 1.444 326 K HN 0.021 nan 8.250 nan 0.000 0.433 327 P HA 0.151 nan 4.420 nan 0.000 0.274 327 P C -2.053 174.977 177.300 -0.450 0.000 1.237 327 P CA -1.388 61.585 63.100 -0.212 0.000 0.793 327 P CB 0.493 31.971 31.700 -0.369 0.000 0.977 328 P HA -0.039 nan 4.420 nan 0.000 0.223 328 P C 0.402 177.009 177.300 -1.155 0.000 1.151 328 P CA 1.429 63.524 63.100 -1.675 0.000 0.787 328 P CB -0.167 29.959 31.700 -2.623 0.000 0.788 329 F N -0.583 119.147 119.950 -0.367 0.000 2.668 329 F HA 0.323 4.849 4.527 -0.002 0.000 0.301 329 F C 1.013 176.716 175.800 -0.161 0.000 1.106 329 F CA -1.238 56.635 58.000 -0.212 0.000 1.289 329 F CB -0.572 38.328 39.000 -0.167 0.000 1.006 329 F HN -0.152 nan 8.300 nan 0.000 0.535 330 E N 1.797 121.947 120.200 -0.082 0.000 2.442 330 E HA 0.399 4.749 4.350 -0.001 0.000 0.262 330 E C -0.149 176.451 176.600 -0.001 0.000 1.004 330 E CA 0.163 56.536 56.400 -0.045 0.000 0.928 330 E CB 0.633 30.303 29.700 -0.050 0.000 0.937 330 E HN 0.339 nan 8.360 nan 0.000 0.446 331 A N 3.257 126.086 122.820 0.015 0.000 2.586 331 A HA 0.202 4.521 4.320 -0.001 0.000 0.290 331 A C -0.070 177.537 177.584 0.038 0.000 1.086 331 A CA -0.435 51.620 52.037 0.029 0.000 0.665 331 A CB 0.807 19.829 19.000 0.037 0.000 1.279 331 A HN 0.834 nan 8.150 nan 0.000 0.423 332 N N -0.348 118.376 118.700 0.040 0.000 2.309 332 N HA -0.015 4.724 4.740 -0.001 0.000 0.182 332 N C 0.586 176.131 175.510 0.057 0.000 1.018 332 N CA 1.407 54.483 53.050 0.044 0.000 0.876 332 N CB -0.029 38.480 38.487 0.037 0.000 0.972 332 N HN 0.839 nan 8.380 nan 0.000 0.434 333 T N -4.158 110.437 114.554 0.069 0.000 2.903 333 T HA 0.133 4.482 4.350 -0.001 0.000 0.299 333 T C 0.365 175.149 174.700 0.139 0.000 1.093 333 T CA -0.974 61.188 62.100 0.102 0.000 1.002 333 T CB 1.701 70.624 68.868 0.092 0.000 1.127 333 T HN 0.125 nan 8.240 nan 0.000 0.488 334 Y N 1.704 122.025 120.300 0.035 0.000 2.151 334 Y HA -0.220 4.329 4.550 -0.001 0.000 0.284 334 Y C 2.529 178.470 175.900 0.068 0.000 1.166 334 Y CA 2.009 60.139 58.100 0.049 0.000 1.163 334 Y CB -0.179 38.301 38.460 0.034 0.000 0.974 334 Y HN 0.748 nan 8.280 nan 0.000 0.511 335 Q N 0.404 120.375 119.800 0.286 0.000 2.050 335 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 335 Q C 2.160 178.226 176.000 0.110 0.000 0.980 335 Q CA 2.208 58.119 55.803 0.180 0.000 0.840 335 Q CB -0.207 28.601 28.738 0.117 0.000 0.898 335 Q HN 0.588 nan 8.270 nan 0.000 0.424 336 E N -0.545 119.706 120.200 0.085 0.000 2.051 336 E HA -0.164 4.185 4.350 -0.001 0.000 0.192 336 E C 1.988 178.618 176.600 0.050 0.000 0.991 336 E CA 1.588 58.025 56.400 0.062 0.000 0.799 336 E CB -0.062 29.670 29.700 0.052 0.000 0.748 336 E HN 0.333 nan 8.360 nan 0.000 0.449 337 T N 0.426 114.995 114.554 0.026 0.000 2.708 337 T HA -0.220 4.129 4.350 -0.001 0.000 0.266 337 T C 1.590 176.241 174.700 -0.082 0.000 1.037 337 T CA 1.342 63.429 62.100 -0.022 0.000 1.146 337 T CB -0.545 68.288 68.868 -0.058 0.000 0.865 337 T HN 0.283 nan 8.240 nan 0.000 0.435 338 Y N 2.000 122.158 120.300 -0.237 0.000 2.114 338 Y HA -0.239 4.310 4.550 -0.002 0.000 0.282 338 Y C 2.376 178.181 175.900 -0.158 0.000 1.165 338 Y CA 1.577 59.529 58.100 -0.247 0.000 1.148 338 Y CB -0.084 38.242 38.460 -0.223 0.000 0.972 338 Y HN 0.068 nan 8.280 nan 0.000 0.504 339 K N -0.433 120.042 120.400 0.124 0.000 2.057 339 K HA -0.128 4.191 4.320 -0.001 0.000 0.206 339 K C 2.222 178.804 176.600 -0.030 0.000 1.050 339 K CA 1.121 57.455 56.287 0.077 0.000 0.935 339 K CB -0.112 32.445 32.500 0.094 0.000 0.715 339 K HN 0.304 nan 8.250 nan 0.000 0.439 340 R N 0.701 121.186 120.500 -0.025 0.000 2.081 340 R HA -0.066 4.273 4.340 -0.001 0.000 0.235 340 R C 2.331 178.500 176.300 -0.219 0.000 1.131 340 R CA 1.140 57.250 56.100 0.017 0.000 0.960 340 R CB -0.468 29.928 30.300 0.160 0.000 0.856 340 R HN 0.230 nan 8.270 nan 0.000 0.436 341 I N 0.206 120.491 120.570 -0.475 0.000 2.179 341 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 341 I C 2.685 178.507 176.117 -0.491 0.000 1.088 341 I CA 1.223 62.038 61.300 -0.808 0.000 1.357 341 I CB -0.391 37.191 38.000 -0.698 0.000 1.051 341 I HN 0.130 nan 8.210 nan 0.000 0.409 342 S N 0.715 116.176 115.700 -0.397 0.000 2.383 342 S HA -0.172 4.297 4.470 -0.001 0.000 0.229 342 S C 2.079 176.653 174.600 -0.044 0.000 1.030 342 S CA 1.475 59.540 58.200 -0.225 0.000 1.002 342 S CB -0.192 62.877 63.200 -0.219 0.000 0.829 342 S HN 0.347 nan 8.310 nan 0.000 0.467 343 R N -0.031 120.430 120.500 -0.065 0.000 2.297 343 R HA 0.204 4.544 4.340 -0.001 0.000 0.197 343 R C 0.378 176.711 176.300 0.056 0.000 0.943 343 R CA 0.530 56.617 56.100 -0.020 0.000 1.038 343 R CB 0.108 30.403 30.300 -0.008 0.000 0.957 343 R HN 0.256 nan 8.270 nan 0.000 0.484 344 V N 2.188 122.157 119.914 0.091 0.000 5.820 344 V HA -0.244 3.875 4.120 -0.001 0.000 0.300 344 V C -0.069 176.263 176.094 0.397 0.000 0.585 344 V CA 1.426 63.915 62.300 0.315 0.000 0.629 344 V CB -1.794 30.282 31.823 0.421 0.000 0.291 344 V HN 0.482 nan 8.190 nan 0.000 0.887 345 E N 2.032 122.447 120.200 0.358 0.000 1.993 345 E HA 0.588 4.938 4.350 -0.001 0.000 0.271 345 E C -0.301 176.474 176.600 0.292 0.000 1.008 345 E CA -0.663 55.863 56.400 0.211 0.000 0.814 345 E CB 0.605 30.370 29.700 0.109 0.000 1.098 345 E HN 0.677 nan 8.360 nan 0.000 0.407 346 F N 0.818 120.725 119.950 -0.071 0.000 2.645 346 F HA 0.673 5.199 4.527 -0.001 0.000 0.310 346 F C -1.110 174.477 175.800 -0.354 0.000 1.102 346 F CA -0.827 56.971 58.000 -0.336 0.000 0.952 346 F CB 1.533 40.076 39.000 -0.762 0.000 1.326 346 F HN 0.087 nan 8.300 nan 0.000 0.456 347 T N -0.892 113.496 114.554 -0.277 0.000 2.896 347 T HA 0.715 5.064 4.350 -0.001 0.000 0.297 347 T C -1.400 173.216 174.700 -0.140 0.000 1.108 347 T CA -0.682 61.230 62.100 -0.314 0.000 1.004 347 T CB 1.731 70.511 68.868 -0.147 0.000 1.159 347 T HN 0.510 nan 8.240 nan 0.000 0.499 348 F N 1.641 121.621 119.950 0.049 0.000 2.421 348 F HA 0.593 5.120 4.527 -0.001 0.000 0.337 348 F C -1.955 173.735 175.800 -0.183 0.000 1.105 348 F CA -2.112 55.870 58.000 -0.031 0.000 1.049 348 F CB 0.671 39.613 39.000 -0.097 0.000 1.139 348 F HN 0.417 nan 8.300 nan 0.000 0.479 349 P HA 0.127 nan 4.420 nan 0.000 0.272 349 P C 0.270 177.350 177.300 -0.367 0.000 1.240 349 P CA -0.267 62.653 63.100 -0.300 0.000 0.791 349 P CB 0.792 32.186 31.700 -0.510 0.000 0.978 350 D N 0.037 120.328 120.400 -0.181 0.000 2.182 350 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 350 D C 1.597 177.844 176.300 -0.089 0.000 0.986 350 D CA 1.360 55.309 54.000 -0.086 0.000 0.847 350 D CB -0.406 40.405 40.800 0.017 0.000 0.942 350 D HN 0.514 nan 8.370 nan 0.000 0.467 351 F N 0.433 120.371 119.950 -0.019 0.000 2.407 351 F HA 0.041 4.567 4.527 -0.002 0.000 0.299 351 F C 0.940 176.709 175.800 -0.051 0.000 1.097 351 F CA -0.184 57.800 58.000 -0.027 0.000 1.422 351 F CB -0.933 38.055 39.000 -0.019 0.000 1.067 351 F HN -0.348 nan 8.300 nan 0.000 0.539 352 V N 3.303 122.976 119.914 -0.401 0.000 2.493 352 V HA 0.050 4.169 4.120 -0.001 0.000 0.292 352 V C 0.960 176.896 176.094 -0.262 0.000 1.016 352 V CA -0.014 62.098 62.300 -0.313 0.000 1.097 352 V CB -0.160 31.374 31.823 -0.481 0.000 0.947 352 V HN 0.520 nan 8.190 nan 0.000 0.479 353 T N 1.002 115.453 114.554 -0.171 0.000 2.828 353 T HA 0.173 4.523 4.350 -0.001 0.000 0.290 353 T C 1.075 175.631 174.700 -0.240 0.000 1.019 353 T CA -0.114 61.914 62.100 -0.120 0.000 1.031 353 T CB 1.071 69.965 68.868 0.043 0.000 1.001 353 T HN 0.761 nan 8.240 nan 0.000 0.531 354 E N 1.105 121.217 120.200 -0.147 0.000 2.160 354 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 354 E C 2.172 178.671 176.600 -0.168 0.000 0.991 354 E CA 1.312 57.617 56.400 -0.157 0.000 0.810 354 E CB -0.856 28.804 29.700 -0.066 0.000 0.742 354 E HN 0.922 nan 8.360 nan 0.000 0.466 355 G N 0.380 109.117 108.800 -0.106 0.000 2.403 355 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 355 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 355 G C 1.592 176.157 174.900 -0.559 0.000 1.154 355 G CA 0.726 45.796 45.100 -0.050 0.000 0.784 355 G HN 0.387 nan 8.290 nan 0.000 0.538 356 A N 0.925 123.092 122.820 -1.088 0.000 1.872 356 A HA 0.070 4.390 4.320 -0.001 0.000 0.214 356 A C 2.406 179.522 177.584 -0.779 0.000 1.187 356 A CA 1.459 52.647 52.037 -1.416 0.000 0.614 356 A CB -0.382 17.879 19.000 -1.232 0.000 0.826 356 A HN 0.320 nan 8.150 nan 0.000 0.442 357 R N -0.439 119.622 120.500 -0.732 0.000 2.096 357 R HA -0.224 4.115 4.340 -0.001 0.000 0.240 357 R C 2.014 178.150 176.300 -0.275 0.000 1.139 357 R CA 1.926 57.560 56.100 -0.776 0.000 0.952 357 R CB -0.555 29.211 30.300 -0.890 0.000 0.854 357 R HN 0.717 nan 8.270 nan 0.000 0.436 358 D N 0.142 120.420 120.400 -0.202 0.000 2.117 358 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 358 D C 1.786 178.070 176.300 -0.027 0.000 0.987 358 D CA 0.809 54.795 54.000 -0.022 0.000 0.829 358 D CB 0.071 40.931 40.800 0.099 0.000 0.961 358 D HN 0.046 nan 8.370 nan 0.000 0.460 359 L N 0.284 121.356 121.223 -0.251 0.000 2.027 359 L HA 0.015 4.354 4.340 -0.001 0.000 0.206 359 L C 2.031 178.793 176.870 -0.180 0.000 1.074 359 L CA 1.450 56.053 54.840 -0.394 0.000 0.745 359 L CB -0.553 41.092 42.059 -0.689 0.000 0.898 359 L HN 0.201 nan 8.230 nan 0.000 0.433 360 I N -0.846 119.631 120.570 -0.155 0.000 2.163 360 I HA -0.312 3.857 4.170 -0.001 0.000 0.243 360 I C 2.380 178.541 176.117 0.072 0.000 1.085 360 I CA 1.505 62.780 61.300 -0.041 0.000 1.347 360 I CB -0.512 37.554 38.000 0.110 0.000 1.044 360 I HN 0.222 nan 8.210 nan 0.000 0.408 361 S N 0.322 116.158 115.700 0.226 0.000 2.383 361 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 361 S C 2.032 176.721 174.600 0.149 0.000 1.030 361 S CA 1.203 59.564 58.200 0.268 0.000 1.002 361 S CB -0.288 63.069 63.200 0.262 0.000 0.829 361 S HN 0.379 nan 8.310 nan 0.000 0.467 362 R N 0.480 121.036 120.500 0.093 0.000 2.092 362 R HA 0.079 4.419 4.340 -0.001 0.000 0.231 362 R C 2.067 178.414 176.300 0.078 0.000 1.119 362 R CA 0.929 57.083 56.100 0.090 0.000 0.970 362 R CB -0.342 30.015 30.300 0.095 0.000 0.864 362 R HN 0.364 nan 8.270 nan 0.000 0.440 363 L N 0.386 121.623 121.223 0.025 0.000 2.131 363 L HA -0.019 4.320 4.340 -0.001 0.000 0.206 363 L C 1.135 177.999 176.870 -0.010 0.000 1.087 363 L CA 0.568 55.411 54.840 0.004 0.000 0.767 363 L CB -0.026 41.991 42.059 -0.071 0.000 0.917 363 L HN 0.114 nan 8.230 nan 0.000 0.441 364 L N 1.154 122.316 121.223 -0.103 0.000 2.727 364 L HA 0.100 4.439 4.340 -0.001 0.000 0.237 364 L C -0.130 176.880 176.870 0.234 0.000 1.370 364 L CA -0.100 54.620 54.840 -0.201 0.000 1.248 364 L CB -0.466 41.314 42.059 -0.466 0.000 1.556 364 L HN 0.002 nan 8.230 nan 0.000 0.420 365 K N -0.389 120.207 120.400 0.327 0.000 2.156 365 K HA 0.142 4.461 4.320 -0.001 0.000 0.271 365 K C 1.130 177.960 176.600 0.383 0.000 0.995 365 K CA -0.390 56.088 56.287 0.318 0.000 0.890 365 K CB 0.819 33.448 32.500 0.215 0.000 1.073 365 K HN 0.094 nan 8.250 nan 0.000 0.454 366 H N 2.136 121.334 119.070 0.214 0.000 2.353 366 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 366 H C -0.030 175.309 175.328 0.017 0.000 1.090 366 H CA 1.329 57.422 56.048 0.075 0.000 1.327 366 H CB 0.517 30.295 29.762 0.026 0.000 1.383 366 H HN 0.464 nan 8.280 nan 0.000 0.508 367 N N 1.284 120.081 118.700 0.162 0.000 2.401 367 N HA 0.006 4.745 4.740 -0.001 0.000 0.255 367 N C -1.859 173.687 175.510 0.060 0.000 1.110 367 N CA -1.611 51.494 53.050 0.092 0.000 0.949 367 N CB 1.358 39.913 38.487 0.114 0.000 1.110 367 N HN 0.106 nan 8.380 nan 0.000 0.490 368 P HA -0.183 nan 4.420 nan 0.000 0.216 368 P C 1.269 178.608 177.300 0.066 0.000 1.154 368 P CA 1.519 64.643 63.100 0.040 0.000 0.865 368 P CB 0.061 31.769 31.700 0.012 0.000 0.789 369 S N -1.189 114.543 115.700 0.053 0.000 2.469 369 S HA -0.163 4.307 4.470 -0.001 0.000 0.238 369 S C 1.754 176.395 174.600 0.068 0.000 0.998 369 S CA 0.842 59.075 58.200 0.055 0.000 0.957 369 S CB -0.963 62.262 63.200 0.042 0.000 0.764 369 S HN 0.189 nan 8.310 nan 0.000 0.514 370 Q N 0.525 120.373 119.800 0.081 0.000 2.425 370 Q HA 0.225 4.564 4.340 -0.001 0.000 0.204 370 Q C 0.335 176.396 176.000 0.102 0.000 0.933 370 Q CA 0.130 55.986 55.803 0.088 0.000 0.939 370 Q CB 0.137 28.932 28.738 0.095 0.000 1.044 370 Q HN 0.624 nan 8.270 nan 0.000 0.513 371 R N 1.681 122.249 120.500 0.113 0.000 2.539 371 R HA 0.192 4.532 4.340 -0.001 0.000 0.275 371 R C -2.199 174.168 176.300 0.112 0.000 1.077 371 R CA -1.490 54.685 56.100 0.125 0.000 1.097 371 R CB -0.067 30.322 30.300 0.149 0.000 1.018 371 R HN -0.031 nan 8.270 nan 0.000 0.483 372 P HA 0.060 nan 4.420 nan 0.000 0.275 372 P C -0.393 176.977 177.300 0.116 0.000 1.266 372 P CA -0.219 62.947 63.100 0.110 0.000 0.793 372 P CB 0.566 32.335 31.700 0.115 0.000 1.074 373 M N 0.532 120.199 119.600 0.111 0.000 2.228 373 M HA 0.149 4.628 4.480 -0.001 0.000 0.326 373 M C 1.607 177.978 176.300 0.118 0.000 1.122 373 M CA -0.186 55.187 55.300 0.121 0.000 1.161 373 M CB -0.311 32.352 32.600 0.106 0.000 1.437 373 M HN 0.294 nan 8.290 nan 0.000 0.465 374 L N 0.773 122.067 121.223 0.119 0.000 2.131 374 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 374 L C 2.516 179.439 176.870 0.088 0.000 1.092 374 L CA 1.311 56.203 54.840 0.086 0.000 0.759 374 L CB -0.700 41.381 42.059 0.037 0.000 0.903 374 L HN 0.739 nan 8.230 nan 0.000 0.435 375 R N 0.896 121.450 120.500 0.090 0.000 2.113 375 R HA -0.246 4.093 4.340 -0.001 0.000 0.244 375 R C 1.998 178.355 176.300 0.095 0.000 1.142 375 R CA 2.111 58.262 56.100 0.085 0.000 0.953 375 R CB -0.277 30.070 30.300 0.078 0.000 0.860 375 R HN 0.383 nan 8.270 nan 0.000 0.438 376 E N -0.212 120.050 120.200 0.103 0.000 2.106 376 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 376 E C 2.030 178.726 176.600 0.160 0.000 0.984 376 E CA 1.415 57.888 56.400 0.122 0.000 0.806 376 E CB 0.076 29.849 29.700 0.121 0.000 0.750 376 E HN 0.207 nan 8.360 nan 0.000 0.458 377 V N 1.384 121.383 119.914 0.142 0.000 2.295 377 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 377 V C 2.281 178.476 176.094 0.169 0.000 1.049 377 V CA 1.523 63.913 62.300 0.150 0.000 1.024 377 V CB -0.418 31.469 31.823 0.107 0.000 0.648 377 V HN 0.279 nan 8.190 nan 0.000 0.447 378 L N -0.398 120.903 121.223 0.130 0.000 2.191 378 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 378 L C 2.323 179.262 176.870 0.115 0.000 1.103 378 L CA 1.468 56.376 54.840 0.114 0.000 0.769 378 L CB -0.424 41.689 42.059 0.089 0.000 0.908 378 L HN 0.415 nan 8.230 nan 0.000 0.438 379 E N -2.116 118.157 120.200 0.122 0.000 2.474 379 E HA -0.027 4.322 4.350 -0.001 0.000 0.194 379 E C 0.496 177.168 176.600 0.121 0.000 1.041 379 E CA -0.246 56.214 56.400 0.099 0.000 0.874 379 E CB 0.175 29.919 29.700 0.073 0.000 0.914 379 E HN 0.314 nan 8.360 nan 0.000 0.498 380 H N 2.460 121.585 119.070 0.093 0.000 3.094 380 H HA -0.032 4.524 4.556 -0.001 0.000 0.320 380 H C -1.514 173.887 175.328 0.122 0.000 1.000 380 H CA -0.924 55.195 56.048 0.119 0.000 1.413 380 H CB 1.131 30.991 29.762 0.162 0.000 1.405 380 H HN -0.008 nan 8.280 nan 0.000 0.586 381 P HA -0.184 nan 4.420 nan 0.000 0.218 381 P C 1.595 179.012 177.300 0.194 0.000 1.148 381 P CA 1.196 64.309 63.100 0.022 0.000 0.822 381 P CB -0.154 31.501 31.700 -0.075 0.000 0.784 382 W N 0.622 122.091 121.300 0.280 0.000 2.418 382 W HA -0.073 4.587 4.660 -0.002 0.000 0.292 382 W C 1.998 178.610 176.519 0.155 0.000 1.213 382 W CA 0.846 58.326 57.345 0.226 0.000 1.283 382 W CB -0.421 29.186 29.460 0.245 0.000 1.119 382 W HN -0.278 nan 8.180 nan 0.000 0.542 383 I N 0.769 121.511 120.570 0.286 0.000 2.163 383 I HA -0.254 3.915 4.170 -0.001 0.000 0.240 383 I C 2.622 178.697 176.117 -0.070 0.000 1.081 383 I CA 2.244 63.567 61.300 0.037 0.000 1.353 383 I CB -1.883 36.234 38.000 0.195 0.000 1.054 383 I HN 0.133 nan 8.210 nan 0.000 0.407 384 T N -0.354 114.208 114.554 0.012 0.000 2.833 384 T HA -0.045 4.304 4.350 -0.001 0.000 0.269 384 T C 1.885 176.541 174.700 -0.074 0.000 1.054 384 T CA 1.132 63.219 62.100 -0.021 0.000 1.135 384 T CB -0.429 68.446 68.868 0.011 0.000 0.869 384 T HN 0.277 nan 8.240 nan 0.000 0.466 385 A N 1.404 124.161 122.820 -0.104 0.000 2.119 385 A HA 0.148 4.467 4.320 -0.001 0.000 0.216 385 A C 2.273 179.732 177.584 -0.208 0.000 1.152 385 A CA 0.749 52.709 52.037 -0.128 0.000 0.708 385 A CB -0.233 18.711 19.000 -0.094 0.000 0.805 385 A HN 0.542 nan 8.150 nan 0.000 0.460 386 N N -1.137 117.365 118.700 -0.329 0.000 2.317 386 N HA 0.056 4.796 4.740 -0.001 0.000 0.199 386 N C 0.288 175.619 175.510 -0.298 0.000 1.145 386 N CA 0.198 53.012 53.050 -0.393 0.000 0.882 386 N CB 0.361 38.398 38.487 -0.751 0.000 1.113 386 N HN 0.259 nan 8.380 nan 0.000 0.486 387 S N 0.313 115.868 115.700 -0.242 0.000 2.549 387 S HA 0.176 4.645 4.470 -0.001 0.000 0.279 387 S C 1.131 175.659 174.600 -0.119 0.000 1.321 387 S CA -0.241 57.862 58.200 -0.160 0.000 1.054 387 S CB 0.744 63.886 63.200 -0.096 0.000 0.899 387 S HN 0.120 nan 8.310 nan 0.000 0.497 388 S N 3.293 118.927 115.700 -0.111 0.000 2.501 388 S HA 0.158 4.628 4.470 -0.001 0.000 0.220 388 S C 0.538 175.104 174.600 -0.057 0.000 0.997 388 S CA 0.280 58.427 58.200 -0.088 0.000 0.919 388 S CB 0.055 63.194 63.200 -0.101 0.000 0.778 388 S HN 0.625 nan 8.310 nan 0.000 0.523 389 K N 2.458 122.833 120.400 -0.042 0.000 2.244 389 K HA 0.332 4.651 4.320 -0.001 0.000 0.260 389 K C -2.875 173.723 176.600 -0.004 0.000 0.951 389 K CA -2.431 53.847 56.287 -0.015 0.000 0.826 389 K CB 1.270 33.774 32.500 0.007 0.000 1.108 389 K HN -0.033 nan 8.250 nan 0.000 0.433 390 P HA -0.024 nan 4.420 nan 0.000 0.269 390 P C -0.648 176.669 177.300 0.028 0.000 1.209 390 P CA -0.198 62.908 63.100 0.010 0.000 0.776 390 P CB 0.651 32.355 31.700 0.006 0.000 0.876 391 S N 0.772 116.493 115.700 0.035 0.000 3.729 391 S HA 0.068 4.537 4.470 -0.001 0.000 0.235 391 S C 0.434 175.069 174.600 0.058 0.000 1.367 391 S CA -0.863 57.369 58.200 0.053 0.000 0.907 391 S CB -1.115 62.119 63.200 0.056 0.000 1.471 391 S HN 0.524 nan 8.310 nan 0.000 0.476 392 N N 2.605 121.344 118.700 0.065 0.000 2.434 392 N HA 0.006 4.745 4.740 -0.001 0.000 0.273 392 N C 0.886 176.452 175.510 0.095 0.000 1.210 392 N CA -0.316 52.776 53.050 0.070 0.000 0.992 392 N CB 0.161 38.684 38.487 0.061 0.000 1.355 392 N HN 0.654 nan 8.380 nan 0.000 0.495 393 C N 2.967 122.316 119.300 0.081 0.000 2.508 393 C HA 0.001 4.460 4.460 -0.001 0.000 0.280 393 C C 1.217 176.267 174.990 0.099 0.000 1.262 393 C CA 0.973 60.042 59.018 0.086 0.000 1.706 393 C CB -0.418 27.365 27.740 0.071 0.000 2.078 393 C HN 0.817 nan 8.230 nan 0.000 0.480 394 Q N 0.000 119.853 119.800 0.088 0.000 2.315 394 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 394 Q CA 0.000 55.843 55.803 0.067 0.000 1.022 394 Q CB 0.000 28.774 28.738 0.059 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481