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 1ye5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PLPPDITFDS LALIKMHSQN MKRILEVTLA KFTVNLSIVT VYRYLTARAY DATA SEQUENCE LKKNIEAEFE ILKDIYNIVP LLDDIAIKAA QIEANLIKKE ITLDMEDIIT DATA SEQUENCE ATTAIYTNSL LVTDDPKRYE PIRRFGLDTM PLDKFIKEVE LM 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.354 177.300 0.090 0.000 1.155 2 P CA 0.000 63.137 63.100 0.061 0.000 0.800 2 P CB 0.000 31.725 31.700 0.042 0.000 0.726 3 L N 2.007 123.317 121.223 0.146 0.000 2.426 3 L HA 0.396 4.919 4.340 0.304 0.000 0.271 3 L C -1.587 175.440 176.870 0.262 0.000 1.169 3 L CA -1.337 53.629 54.840 0.210 0.000 0.836 3 L CB 0.116 42.377 42.059 0.336 0.000 1.112 3 L HN 0.155 nan 8.230 nan 0.000 0.465 4 P HA 0.277 nan 4.420 nan 0.000 0.276 4 P C -2.213 175.278 177.300 0.319 0.000 1.261 4 P CA -1.305 61.899 63.100 0.173 0.000 0.800 4 P CB 0.236 31.978 31.700 0.069 0.000 1.066 5 P HA -0.019 nan 4.420 nan 0.000 0.217 5 P C -0.327 177.134 177.300 0.269 0.000 1.154 5 P CA 1.400 64.644 63.100 0.240 0.000 0.841 5 P CB 0.157 31.918 31.700 0.102 0.000 0.788 6 D N 0.644 121.127 120.400 0.138 0.000 2.232 6 D HA 0.337 5.159 4.640 0.304 0.000 0.242 6 D C 0.362 176.649 176.300 -0.022 0.000 1.093 6 D CA -0.092 53.950 54.000 0.070 0.000 0.845 6 D CB 1.344 42.159 40.800 0.026 0.000 1.124 6 D HN 0.130 nan 8.370 nan 0.000 0.467 7 I N -1.803 118.717 120.570 -0.084 0.000 3.191 7 I HA 0.721 5.074 4.170 0.304 0.000 0.313 7 I C -0.663 175.248 176.117 -0.344 0.000 1.193 7 I CA -0.616 60.497 61.300 -0.310 0.000 0.968 7 I CB 2.750 40.428 38.000 -0.536 0.000 1.262 7 I HN 0.171 nan 8.210 nan 0.000 0.456 8 T N 1.280 115.478 114.554 -0.593 0.000 2.792 8 T HA 0.744 5.276 4.350 0.304 0.000 0.303 8 T C -1.944 172.249 174.700 -0.846 0.000 1.310 8 T CA -0.391 61.419 62.100 -0.482 0.000 1.007 8 T CB 1.440 70.162 68.868 -0.244 0.000 1.335 8 T HN 0.522 nan 8.240 nan 0.000 0.504 9 F N 1.302 121.113 119.950 -0.232 0.000 2.613 9 F HA 0.488 5.196 4.527 0.302 0.000 0.310 9 F C -0.158 175.547 175.800 -0.158 0.000 1.085 9 F CA -0.960 56.910 58.000 -0.217 0.000 0.945 9 F CB 1.640 40.518 39.000 -0.204 0.000 1.298 9 F HN 0.608 nan 8.300 nan 0.000 0.455 10 D N -0.797 119.652 120.400 0.082 0.000 2.387 10 D HA 0.235 5.057 4.640 0.304 0.000 0.251 10 D C 1.078 177.429 176.300 0.085 0.000 1.141 10 D CA -0.272 53.771 54.000 0.072 0.000 0.987 10 D CB 0.791 41.672 40.800 0.136 0.000 1.116 10 D HN 0.468 nan 8.370 nan 0.000 0.491 11 S N 0.192 115.930 115.700 0.063 0.000 2.374 11 S HA -0.248 4.404 4.470 0.304 0.000 0.227 11 S C 1.984 176.637 174.600 0.089 0.000 1.037 11 S CA 0.982 59.223 58.200 0.068 0.000 1.024 11 S CB -0.977 62.240 63.200 0.028 0.000 0.861 11 S HN 0.553 nan 8.310 nan 0.000 0.456 12 L N 1.531 122.798 121.223 0.074 0.000 2.012 12 L HA -0.101 4.421 4.340 0.304 0.000 0.210 12 L C 3.270 180.189 176.870 0.081 0.000 1.073 12 L CA 1.426 56.307 54.840 0.068 0.000 0.748 12 L CB -1.004 41.093 42.059 0.063 0.000 0.891 12 L HN 0.508 nan 8.230 nan 0.000 0.431 13 A N -0.156 122.723 122.820 0.099 0.000 1.898 13 A HA -0.199 4.303 4.320 0.304 0.000 0.216 13 A C 2.209 179.801 177.584 0.014 0.000 1.181 13 A CA 1.471 53.569 52.037 0.101 0.000 0.620 13 A CB -0.658 18.459 19.000 0.196 0.000 0.819 13 A HN 0.320 nan 8.150 nan 0.000 0.442 14 L N 0.030 121.252 121.223 -0.001 0.000 2.083 14 L HA -0.110 4.412 4.340 0.304 0.000 0.209 14 L C 2.175 179.138 176.870 0.157 0.000 1.083 14 L CA 1.593 56.373 54.840 -0.100 0.000 0.752 14 L CB -0.375 41.596 42.059 -0.146 0.000 0.899 14 L HN 0.443 nan 8.230 nan 0.000 0.433 15 I N -0.732 119.965 120.570 0.212 0.000 2.226 15 I HA -0.332 4.021 4.170 0.304 0.000 0.245 15 I C 2.379 178.594 176.117 0.164 0.000 1.100 15 I CA 1.416 62.836 61.300 0.201 0.000 1.374 15 I CB -0.346 37.695 38.000 0.068 0.000 1.057 15 I HN 0.266 nan 8.210 nan 0.000 0.413 16 K N 0.013 120.475 120.400 0.104 0.000 2.057 16 K HA -0.117 4.385 4.320 0.304 0.000 0.206 16 K C 2.111 178.753 176.600 0.070 0.000 1.050 16 K CA 1.144 57.479 56.287 0.080 0.000 0.935 16 K CB -0.137 32.401 32.500 0.064 0.000 0.715 16 K HN 0.169 nan 8.250 nan 0.000 0.439 17 M N 0.416 120.026 119.600 0.018 0.000 2.260 17 M HA -0.158 4.505 4.480 0.304 0.000 0.261 17 M C 1.056 177.324 176.300 -0.053 0.000 1.066 17 M CA 1.783 57.039 55.300 -0.072 0.000 1.082 17 M CB -0.869 31.540 32.600 -0.318 0.000 1.388 17 M HN 0.192 nan 8.290 nan 0.000 0.419 18 H N -0.957 118.133 119.070 0.033 0.000 2.517 18 H HA 0.255 4.992 4.556 0.302 0.000 0.282 18 H C 0.380 175.745 175.328 0.062 0.000 1.023 18 H CA -0.222 55.874 56.048 0.080 0.000 1.169 18 H CB 0.188 30.062 29.762 0.186 0.000 1.454 18 H HN 0.112 nan 8.280 nan 0.000 0.556 19 S N 1.231 117.005 115.700 0.123 0.000 2.572 19 S HA -0.046 4.607 4.470 0.304 0.000 0.279 19 S C 1.278 175.914 174.600 0.059 0.000 1.341 19 S CA -0.467 57.785 58.200 0.087 0.000 1.043 19 S CB 0.903 64.143 63.200 0.066 0.000 0.887 19 S HN 0.426 nan 8.310 nan 0.000 0.516 20 Q N 1.831 121.663 119.800 0.054 0.000 2.234 20 Q HA -0.089 4.433 4.340 0.304 0.000 0.206 20 Q C 0.723 176.739 176.000 0.027 0.000 0.980 20 Q CA 1.111 56.937 55.803 0.038 0.000 0.869 20 Q CB -0.369 28.390 28.738 0.036 0.000 0.912 20 Q HN 0.548 nan 8.270 nan 0.000 0.436 21 N N -0.425 118.292 118.700 0.029 0.000 2.434 21 N HA 0.038 4.961 4.740 0.304 0.000 0.196 21 N C 0.753 176.275 175.510 0.020 0.000 1.183 21 N CA 0.384 53.448 53.050 0.023 0.000 0.849 21 N CB 0.336 38.838 38.487 0.026 0.000 0.992 21 N HN 0.236 nan 8.380 nan 0.000 0.460 22 M N -0.766 118.843 119.600 0.016 0.000 2.340 22 M HA 0.162 4.824 4.480 0.304 0.000 0.345 22 M C 1.163 177.457 176.300 -0.011 0.000 1.008 22 M CA 0.006 55.310 55.300 0.008 0.000 0.987 22 M CB 0.534 33.141 32.600 0.011 0.000 1.598 22 M HN -0.055 nan 8.290 nan 0.000 0.569 23 K N 0.778 121.171 120.400 -0.011 0.000 2.077 23 K HA -0.238 4.264 4.320 0.304 0.000 0.213 23 K C 2.005 178.594 176.600 -0.020 0.000 1.051 23 K CA 1.734 58.008 56.287 -0.022 0.000 0.929 23 K CB -0.132 32.363 32.500 -0.009 0.000 0.715 23 K HN 0.071 nan 8.250 nan 0.000 0.451 24 R N 1.551 122.046 120.500 -0.008 0.000 2.062 24 R HA -0.032 4.491 4.340 0.304 0.000 0.231 24 R C 1.975 178.276 176.300 0.001 0.000 1.136 24 R CA 1.413 57.510 56.100 -0.005 0.000 0.948 24 R CB -0.626 29.672 30.300 -0.003 0.000 0.845 24 R HN 0.200 nan 8.270 nan 0.000 0.430 25 I N 0.423 120.996 120.570 0.005 0.000 2.264 25 I HA -0.251 4.102 4.170 0.304 0.000 0.248 25 I C 2.049 178.194 176.117 0.046 0.000 1.111 25 I CA 0.868 62.179 61.300 0.019 0.000 1.382 25 I CB -0.357 37.657 38.000 0.025 0.000 1.060 25 I HN 0.191 nan 8.210 nan 0.000 0.418 26 L N 1.161 122.389 121.223 0.009 0.000 2.027 26 L HA -0.193 4.330 4.340 0.304 0.000 0.206 26 L C 2.444 179.318 176.870 0.006 0.000 1.074 26 L CA 1.943 56.773 54.840 -0.016 0.000 0.745 26 L CB -0.711 41.265 42.059 -0.139 0.000 0.898 26 L HN 0.160 nan 8.230 nan 0.000 0.433 27 E N -0.537 119.657 120.200 -0.009 0.000 2.085 27 E HA -0.181 4.351 4.350 0.304 0.000 0.194 27 E C 1.980 178.594 176.600 0.023 0.000 0.994 27 E CA 2.126 58.523 56.400 -0.006 0.000 0.801 27 E CB -0.504 29.188 29.700 -0.013 0.000 0.743 27 E HN 0.347 nan 8.360 nan 0.000 0.453 28 V N 0.265 120.203 119.914 0.040 0.000 2.358 28 V HA -0.246 4.057 4.120 0.304 0.000 0.246 28 V C 2.380 178.557 176.094 0.137 0.000 1.047 28 V CA 2.104 64.437 62.300 0.055 0.000 1.035 28 V CB -1.032 30.816 31.823 0.042 0.000 0.658 28 V HN 0.336 nan 8.190 nan 0.000 0.452 29 T N 0.885 115.575 114.554 0.228 0.000 2.635 29 T HA -0.192 4.341 4.350 0.304 0.000 0.267 29 T C 1.846 176.778 174.700 0.386 0.000 1.040 29 T CA 1.839 64.214 62.100 0.459 0.000 1.156 29 T CB -0.386 68.770 68.868 0.480 0.000 0.863 29 T HN 0.325 nan 8.240 nan 0.000 0.430 30 L N 0.516 121.861 121.223 0.204 0.000 2.275 30 L HA -0.006 4.516 4.340 0.304 0.000 0.215 30 L C 2.848 179.757 176.870 0.065 0.000 1.119 30 L CA 0.859 55.767 54.840 0.113 0.000 0.790 30 L CB -0.565 41.486 42.059 -0.013 0.000 0.919 30 L HN 0.244 nan 8.230 nan 0.000 0.443 31 A N -0.626 122.223 122.820 0.048 0.000 2.021 31 A HA -0.043 4.459 4.320 0.304 0.000 0.216 31 A C 2.138 179.689 177.584 -0.056 0.000 1.163 31 A CA 0.911 52.944 52.037 -0.007 0.000 0.676 31 A CB 0.044 19.034 19.000 -0.015 0.000 0.818 31 A HN 0.150 nan 8.150 nan 0.000 0.453 32 K N -1.598 118.746 120.400 -0.093 0.000 2.380 32 K HA 0.342 4.845 4.320 0.304 0.000 0.198 32 K C -0.875 175.356 176.600 -0.615 0.000 1.070 32 K CA 0.160 56.217 56.287 -0.383 0.000 1.040 32 K CB 0.350 32.502 32.500 -0.581 0.000 0.903 32 K HN 0.430 nan 8.250 nan 0.000 0.549 33 F N 0.212 120.214 119.950 0.086 0.000 2.593 33 F HA 0.324 5.031 4.527 0.300 0.000 0.320 33 F C 0.298 176.150 175.800 0.087 0.000 1.060 33 F CA -0.908 57.151 58.000 0.097 0.000 0.940 33 F CB 1.632 40.726 39.000 0.158 0.000 1.268 33 F HN -0.423 nan 8.300 nan 0.000 0.475 34 T N 2.244 116.966 114.554 0.280 0.000 2.733 34 T HA 0.482 5.015 4.350 0.304 0.000 0.294 34 T C -0.615 174.200 174.700 0.192 0.000 0.956 34 T CA -0.438 61.769 62.100 0.179 0.000 0.987 34 T CB 0.678 69.615 68.868 0.114 0.000 0.920 34 T HN 0.261 nan 8.240 nan 0.000 0.470 35 V N 5.359 125.408 119.914 0.225 0.000 2.333 35 V HA 0.324 4.627 4.120 0.304 0.000 0.274 35 V C -0.032 176.173 176.094 0.186 0.000 1.028 35 V CA -0.984 61.460 62.300 0.239 0.000 0.851 35 V CB 0.615 32.715 31.823 0.462 0.000 1.000 35 V HN 0.828 nan 8.190 nan 0.000 0.456 36 N N 5.682 124.430 118.700 0.079 0.000 2.469 36 N HA 0.597 5.520 4.740 0.304 0.000 0.253 36 N C -1.013 174.500 175.510 0.006 0.000 0.970 36 N CA -0.477 52.606 53.050 0.056 0.000 0.940 36 N CB 1.366 39.881 38.487 0.047 0.000 1.128 36 N HN 0.540 nan 8.380 nan 0.000 0.503 37 L N 1.049 122.266 121.223 -0.010 0.000 2.309 37 L HA 0.453 4.976 4.340 0.304 0.000 0.282 37 L C 0.654 177.509 176.870 -0.025 0.000 1.036 37 L CA -0.865 53.936 54.840 -0.066 0.000 0.806 37 L CB 1.620 43.562 42.059 -0.195 0.000 1.220 37 L HN 0.462 nan 8.230 nan 0.000 0.429 38 S N 1.528 117.219 115.700 -0.015 0.000 2.576 38 S HA 0.063 4.716 4.470 0.304 0.000 0.276 38 S C 1.052 175.676 174.600 0.040 0.000 1.339 38 S CA -0.496 57.712 58.200 0.014 0.000 1.039 38 S CB 0.598 63.809 63.200 0.018 0.000 0.902 38 S HN 0.541 nan 8.310 nan 0.000 0.516 39 I N 5.835 126.447 120.570 0.070 0.000 2.423 39 I HA -0.092 4.260 4.170 0.304 0.000 0.254 39 I C 1.754 177.983 176.117 0.188 0.000 1.151 39 I CA 1.513 62.893 61.300 0.133 0.000 1.421 39 I CB -0.293 37.786 38.000 0.131 0.000 1.079 39 I HN 0.606 nan 8.210 nan 0.000 0.431 40 V N 0.048 120.060 119.914 0.162 0.000 2.358 40 V HA -0.261 4.042 4.120 0.304 0.000 0.246 40 V C 2.437 178.622 176.094 0.152 0.000 1.047 40 V CA 2.332 64.779 62.300 0.246 0.000 1.035 40 V CB -1.305 30.619 31.823 0.168 0.000 0.658 40 V HN 0.460 nan 8.190 nan 0.000 0.452 41 T N 0.571 115.167 114.554 0.070 0.000 2.788 41 T HA -0.177 4.356 4.350 0.304 0.000 0.268 41 T C 1.985 176.693 174.700 0.014 0.000 1.044 41 T CA 1.858 63.965 62.100 0.012 0.000 1.139 41 T CB -0.265 68.591 68.868 -0.020 0.000 0.867 41 T HN 0.489 nan 8.240 nan 0.000 0.454 42 V N 0.796 120.737 119.914 0.044 0.000 2.548 42 V HA -0.099 4.204 4.120 0.304 0.000 0.249 42 V C 2.107 178.335 176.094 0.223 0.000 1.055 42 V CA 1.448 63.790 62.300 0.070 0.000 1.065 42 V CB -1.078 30.760 31.823 0.025 0.000 0.681 42 V HN 0.685 nan 8.190 nan 0.000 0.462 43 Y N 1.204 121.595 120.300 0.152 0.000 2.242 43 Y HA 0.005 4.734 4.550 0.298 0.000 0.291 43 Y C 2.622 178.589 175.900 0.112 0.000 1.137 43 Y CA 1.498 59.681 58.100 0.139 0.000 1.181 43 Y CB -0.323 38.193 38.460 0.094 0.000 0.989 43 Y HN 0.064 nan 8.280 nan 0.000 0.527 44 R N -0.069 120.075 120.500 -0.593 0.000 2.092 44 R HA -0.173 4.350 4.340 0.304 0.000 0.231 44 R C 2.106 178.307 176.300 -0.165 0.000 1.119 44 R CA 1.595 57.363 56.100 -0.552 0.000 0.970 44 R CB -1.311 28.744 30.300 -0.409 0.000 0.864 44 R HN 0.593 nan 8.270 nan 0.000 0.440 45 Y N 1.454 121.655 120.300 -0.164 0.000 2.145 45 Y HA -0.142 4.594 4.550 0.310 0.000 0.286 45 Y C 2.114 177.968 175.900 -0.077 0.000 1.145 45 Y CA 1.482 59.513 58.100 -0.114 0.000 1.148 45 Y CB -0.360 38.019 38.460 -0.134 0.000 0.981 45 Y HN -0.100 nan 8.280 nan 0.000 0.507 46 L N -0.674 120.608 121.223 0.098 0.000 2.093 46 L HA -0.209 4.314 4.340 0.304 0.000 0.208 46 L C 2.324 179.176 176.870 -0.030 0.000 1.085 46 L CA 1.674 56.538 54.840 0.040 0.000 0.755 46 L CB -0.862 41.318 42.059 0.201 0.000 0.904 46 L HN 0.242 nan 8.230 nan 0.000 0.435 47 T N -0.009 114.536 114.554 -0.014 0.000 2.737 47 T HA -0.150 4.383 4.350 0.304 0.000 0.265 47 T C 1.976 176.656 174.700 -0.033 0.000 1.038 47 T CA 1.379 63.476 62.100 -0.005 0.000 1.144 47 T CB -0.234 68.616 68.868 -0.031 0.000 0.866 47 T HN 0.434 nan 8.240 nan 0.000 0.434 48 A N 1.199 123.970 122.820 -0.081 0.000 2.067 48 A HA -0.012 4.490 4.320 0.304 0.000 0.219 48 A C 2.144 179.733 177.584 0.008 0.000 1.158 48 A CA 1.028 53.039 52.037 -0.042 0.000 0.661 48 A CB -0.303 18.651 19.000 -0.077 0.000 0.801 48 A HN 0.399 nan 8.150 nan 0.000 0.452 49 R N -1.097 119.301 120.500 -0.170 0.000 2.432 49 R HA 0.322 4.845 4.340 0.304 0.000 0.260 49 R C 1.794 177.893 176.300 -0.336 0.000 0.935 49 R CA 0.471 56.387 56.100 -0.307 0.000 1.080 49 R CB 0.079 30.070 30.300 -0.515 0.000 1.155 49 R HN 0.413 nan 8.270 nan 0.000 0.531 50 A N 1.024 123.767 122.820 -0.129 0.000 2.024 50 A HA -0.227 4.275 4.320 0.304 0.000 0.220 50 A C 1.861 179.392 177.584 -0.089 0.000 1.164 50 A CA 1.179 53.166 52.037 -0.083 0.000 0.643 50 A CB -0.542 18.458 19.000 0.001 0.000 0.806 50 A HN 0.596 nan 8.150 nan 0.000 0.451 51 Y N -1.813 118.461 120.300 -0.045 0.000 2.352 51 Y HA 0.097 4.830 4.550 0.304 0.000 0.292 51 Y C 1.689 177.571 175.900 -0.030 0.000 1.136 51 Y CA 1.136 59.217 58.100 -0.032 0.000 1.227 51 Y CB -0.437 38.003 38.460 -0.035 0.000 0.991 51 Y HN 0.163 nan 8.280 nan 0.000 0.545 52 L N 0.344 120.943 121.223 -1.039 0.000 2.286 52 L HA 0.319 4.842 4.340 0.304 0.000 0.203 52 L C 0.111 176.781 176.870 -0.333 0.000 1.068 52 L CA 0.875 55.281 54.840 -0.724 0.000 0.811 52 L CB 0.112 41.605 42.059 -0.942 0.000 0.989 52 L HN -0.030 nan 8.230 nan 0.000 0.467 53 K N 1.008 121.229 120.400 -0.298 0.000 2.579 53 K HA 0.179 4.682 4.320 0.304 0.000 0.225 53 K C 0.350 176.891 176.600 -0.099 0.000 0.992 53 K CA -0.165 56.032 56.287 -0.151 0.000 1.018 53 K CB 1.285 33.710 32.500 -0.125 0.000 1.249 53 K HN 0.228 nan 8.250 nan 0.000 0.489 54 K N -0.138 120.223 120.400 -0.065 0.000 2.283 54 K HA -0.087 4.415 4.320 0.304 0.000 0.202 54 K C 0.670 177.265 176.600 -0.009 0.000 1.048 54 K CA 0.819 57.088 56.287 -0.030 0.000 0.948 54 K CB 0.118 32.608 32.500 -0.016 0.000 0.742 54 K HN 0.093 nan 8.250 nan 0.000 0.458 55 N N 2.172 120.870 118.700 -0.004 0.000 2.895 55 N HA 0.015 4.938 4.740 0.304 0.000 0.277 55 N C 0.777 176.308 175.510 0.036 0.000 1.185 55 N CA -0.161 52.898 53.050 0.016 0.000 1.106 55 N CB 0.192 38.689 38.487 0.018 0.000 1.422 55 N HN 0.130 nan 8.380 nan 0.000 0.521 56 I N 0.909 121.503 120.570 0.040 0.000 2.151 56 I HA -0.295 4.057 4.170 0.304 0.000 0.243 56 I C 2.149 178.335 176.117 0.115 0.000 1.080 56 I CA 1.194 62.538 61.300 0.074 0.000 1.339 56 I CB -0.983 37.054 38.000 0.063 0.000 1.039 56 I HN 0.570 nan 8.210 nan 0.000 0.409 57 E N 1.144 121.391 120.200 0.079 0.000 2.038 57 E HA -0.231 4.302 4.350 0.304 0.000 0.195 57 E C 2.306 178.991 176.600 0.141 0.000 1.000 57 E CA 1.767 58.222 56.400 0.091 0.000 0.803 57 E CB -0.025 29.700 29.700 0.041 0.000 0.750 57 E HN 0.439 nan 8.360 nan 0.000 0.448 58 A N 1.119 123.998 122.820 0.098 0.000 1.902 58 A HA -0.191 4.311 4.320 0.304 0.000 0.217 58 A C 2.045 179.695 177.584 0.110 0.000 1.181 58 A CA 1.536 53.627 52.037 0.091 0.000 0.623 58 A CB -0.492 18.542 19.000 0.057 0.000 0.818 58 A HN 0.266 nan 8.150 nan 0.000 0.443 59 E N -0.977 119.293 120.200 0.116 0.000 2.110 59 E HA -0.172 4.360 4.350 0.304 0.000 0.193 59 E C 1.719 178.415 176.600 0.161 0.000 0.988 59 E CA 1.026 57.500 56.400 0.125 0.000 0.804 59 E CB -0.452 29.318 29.700 0.116 0.000 0.745 59 E HN 0.711 nan 8.360 nan 0.000 0.458 60 F N 2.377 122.368 119.950 0.069 0.000 2.102 60 F HA -0.171 4.534 4.527 0.297 0.000 0.298 60 F C 2.192 178.029 175.800 0.063 0.000 1.105 60 F CA 1.348 59.391 58.000 0.072 0.000 1.239 60 F CB 0.146 39.182 39.000 0.061 0.000 0.991 60 F HN -0.114 nan 8.300 nan 0.000 0.474 61 E N 0.727 121.050 120.200 0.206 0.000 2.118 61 E HA -0.217 4.316 4.350 0.304 0.000 0.195 61 E C 2.444 179.039 176.600 -0.009 0.000 0.992 61 E CA 1.584 58.043 56.400 0.098 0.000 0.804 61 E CB -0.583 29.193 29.700 0.127 0.000 0.741 61 E HN 0.525 nan 8.360 nan 0.000 0.458 62 I N 0.637 121.214 120.570 0.012 0.000 2.179 62 I HA -0.280 4.072 4.170 0.304 0.000 0.242 62 I C 2.445 178.541 176.117 -0.034 0.000 1.088 62 I CA 0.868 62.169 61.300 0.002 0.000 1.357 62 I CB -0.271 37.751 38.000 0.038 0.000 1.051 62 I HN 0.070 nan 8.210 nan 0.000 0.409 63 L N 0.527 121.712 121.223 -0.063 0.000 2.017 63 L HA -0.234 4.288 4.340 0.304 0.000 0.208 63 L C 2.628 179.437 176.870 -0.102 0.000 1.073 63 L CA 1.428 56.241 54.840 -0.045 0.000 0.745 63 L CB -0.616 41.357 42.059 -0.143 0.000 0.894 63 L HN 0.215 nan 8.230 nan 0.000 0.432 64 K N 0.233 120.460 120.400 -0.288 0.000 2.160 64 K HA -0.278 4.225 4.320 0.304 0.000 0.206 64 K C 1.660 178.203 176.600 -0.095 0.000 1.047 64 K CA 2.072 58.214 56.287 -0.241 0.000 0.930 64 K CB -0.036 32.293 32.500 -0.285 0.000 0.720 64 K HN 0.265 nan 8.250 nan 0.000 0.450 65 D N -0.236 120.116 120.400 -0.081 0.000 2.249 65 D HA -0.042 4.780 4.640 0.304 0.000 0.205 65 D C 1.668 177.911 176.300 -0.096 0.000 0.962 65 D CA 0.723 54.687 54.000 -0.061 0.000 0.860 65 D CB 0.207 40.980 40.800 -0.044 0.000 0.955 65 D HN 0.281 nan 8.370 nan 0.000 0.505 66 I N -0.928 119.550 120.570 -0.155 0.000 2.494 66 I HA -0.003 4.349 4.170 0.304 0.000 0.250 66 I C 0.222 176.078 176.117 -0.436 0.000 1.112 66 I CA 0.349 61.446 61.300 -0.338 0.000 1.438 66 I CB 0.037 37.722 38.000 -0.526 0.000 1.111 66 I HN -0.060 nan 8.210 nan 0.000 0.431 67 Y N 0.034 120.307 120.300 -0.045 0.000 2.631 67 Y HA 0.379 5.108 4.550 0.298 0.000 0.328 67 Y C 0.153 176.035 175.900 -0.031 0.000 1.118 67 Y CA -1.283 56.799 58.100 -0.029 0.000 1.206 67 Y CB 0.440 38.871 38.460 -0.048 0.000 1.337 67 Y HN -0.151 nan 8.280 nan 0.000 0.515 68 N N 1.549 120.363 118.700 0.191 0.000 2.426 68 N HA 0.338 5.261 4.740 0.304 0.000 0.257 68 N C -1.170 174.391 175.510 0.084 0.000 1.002 68 N CA -0.091 53.021 53.050 0.103 0.000 0.942 68 N CB 0.629 39.172 38.487 0.093 0.000 1.112 68 N HN 0.472 nan 8.380 nan 0.000 0.499 69 I N 2.505 123.106 120.570 0.052 0.000 2.307 69 I HA 0.203 4.556 4.170 0.304 0.000 0.289 69 I C -0.082 176.066 176.117 0.051 0.000 1.021 69 I CA -0.862 60.458 61.300 0.033 0.000 1.224 69 I CB 1.093 39.094 38.000 0.002 0.000 1.376 69 I HN -0.024 nan 8.210 nan 0.000 0.470 70 V N 8.724 128.666 119.914 0.045 0.000 2.432 70 V HA 0.271 4.574 4.120 0.304 0.000 0.275 70 V C -2.005 174.100 176.094 0.019 0.000 1.043 70 V CA -1.618 60.705 62.300 0.039 0.000 0.925 70 V CB 0.926 32.775 31.823 0.044 0.000 0.985 70 V HN 0.563 nan 8.190 nan 0.000 0.466 71 P HA 0.169 nan 4.420 nan 0.000 0.273 71 P C -0.171 177.098 177.300 -0.052 0.000 1.250 71 P CA -0.529 62.569 63.100 -0.004 0.000 0.793 71 P CB 0.666 32.363 31.700 -0.005 0.000 1.011 72 L N 1.644 122.841 121.223 -0.044 0.000 2.399 72 L HA 0.175 4.698 4.340 0.304 0.000 0.257 72 L C -0.132 176.679 176.870 -0.098 0.000 1.236 72 L CA -0.358 54.441 54.840 -0.069 0.000 1.144 72 L CB -1.118 40.919 42.059 -0.037 0.000 1.379 72 L HN 0.222 nan 8.230 nan 0.000 0.414 73 L N 1.996 123.121 121.223 -0.163 0.000 2.492 73 L HA -0.041 4.482 4.340 0.304 0.000 0.280 73 L C 1.389 178.174 176.870 -0.141 0.000 1.240 73 L CA -0.319 54.417 54.840 -0.172 0.000 0.831 73 L CB 0.288 42.167 42.059 -0.300 0.000 1.100 73 L HN 0.492 nan 8.230 nan 0.000 0.505 74 D N 0.399 120.744 120.400 -0.092 0.000 2.123 74 D HA -0.181 4.641 4.640 0.304 0.000 0.196 74 D C 1.445 177.708 176.300 -0.061 0.000 0.992 74 D CA 1.470 55.434 54.000 -0.060 0.000 0.833 74 D CB -0.063 40.718 40.800 -0.031 0.000 0.954 74 D HN 0.544 nan 8.370 nan 0.000 0.455 75 D N 0.385 120.743 120.400 -0.069 0.000 2.178 75 D HA -0.064 4.759 4.640 0.304 0.000 0.202 75 D C 2.320 178.583 176.300 -0.063 0.000 0.974 75 D CA 0.322 54.307 54.000 -0.025 0.000 0.841 75 D CB -0.040 40.807 40.800 0.079 0.000 0.953 75 D HN 0.309 nan 8.370 nan 0.000 0.478 76 I N 1.173 121.637 120.570 -0.178 0.000 2.353 76 I HA -0.187 4.166 4.170 0.304 0.000 0.248 76 I C 2.539 178.604 176.117 -0.086 0.000 1.119 76 I CA 0.647 61.854 61.300 -0.154 0.000 1.417 76 I CB -0.125 37.731 38.000 -0.239 0.000 1.078 76 I HN -0.098 nan 8.210 nan 0.000 0.421 77 A N 1.283 124.055 122.820 -0.081 0.000 1.877 77 A HA -0.181 4.321 4.320 0.304 0.000 0.216 77 A C 2.288 179.845 177.584 -0.045 0.000 1.186 77 A CA 1.524 53.529 52.037 -0.055 0.000 0.620 77 A CB -0.818 18.153 19.000 -0.048 0.000 0.822 77 A HN 0.337 nan 8.150 nan 0.000 0.443 78 I N -0.537 120.009 120.570 -0.039 0.000 2.127 78 I HA -0.289 4.063 4.170 0.304 0.000 0.241 78 I C 2.597 178.690 176.117 -0.039 0.000 1.075 78 I CA 2.040 63.322 61.300 -0.030 0.000 1.334 78 I CB -0.267 37.724 38.000 -0.015 0.000 1.040 78 I HN 0.374 nan 8.210 nan 0.000 0.405 79 K N 1.183 121.561 120.400 -0.036 0.000 2.097 79 K HA -0.164 4.338 4.320 0.304 0.000 0.206 79 K C 2.168 178.708 176.600 -0.100 0.000 1.049 79 K CA 1.352 57.605 56.287 -0.056 0.000 0.933 79 K CB -0.084 32.405 32.500 -0.018 0.000 0.717 79 K HN 0.308 nan 8.250 nan 0.000 0.442 80 A N 0.987 123.762 122.820 -0.076 0.000 1.933 80 A HA -0.092 4.411 4.320 0.304 0.000 0.218 80 A C 2.274 179.806 177.584 -0.088 0.000 1.175 80 A CA 1.750 53.739 52.037 -0.080 0.000 0.628 80 A CB -0.651 18.319 19.000 -0.050 0.000 0.814 80 A HN 0.474 nan 8.150 nan 0.000 0.444 81 A N -0.548 122.229 122.820 -0.071 0.000 1.873 81 A HA -0.186 4.317 4.320 0.304 0.000 0.215 81 A C 2.121 179.658 177.584 -0.080 0.000 1.186 81 A CA 1.589 53.589 52.037 -0.061 0.000 0.616 81 A CB -0.569 18.405 19.000 -0.043 0.000 0.823 81 A HN 0.641 nan 8.150 nan 0.000 0.442 82 Q N -0.419 119.321 119.800 -0.100 0.000 2.050 82 Q HA -0.108 4.415 4.340 0.304 0.000 0.202 82 Q C 2.061 177.933 176.000 -0.212 0.000 0.980 82 Q CA 1.588 57.320 55.803 -0.119 0.000 0.840 82 Q CB -0.344 28.328 28.738 -0.109 0.000 0.898 82 Q HN 0.720 nan 8.270 nan 0.000 0.424 83 I N 0.687 121.052 120.570 -0.342 0.000 2.179 83 I HA -0.273 4.080 4.170 0.304 0.000 0.242 83 I C 2.500 178.485 176.117 -0.221 0.000 1.088 83 I CA 1.235 62.222 61.300 -0.520 0.000 1.357 83 I CB -0.286 37.392 38.000 -0.537 0.000 1.051 83 I HN 0.306 nan 8.210 nan 0.000 0.409 84 E N 1.042 121.164 120.200 -0.131 0.000 2.085 84 E HA -0.253 4.279 4.350 0.304 0.000 0.194 84 E C 2.244 178.823 176.600 -0.035 0.000 0.994 84 E CA 1.340 57.704 56.400 -0.060 0.000 0.801 84 E CB -0.016 29.658 29.700 -0.044 0.000 0.743 84 E HN 0.496 nan 8.360 nan 0.000 0.453 85 A N 1.393 124.189 122.820 -0.040 0.000 1.972 85 A HA -0.205 4.298 4.320 0.304 0.000 0.219 85 A C 2.004 179.594 177.584 0.010 0.000 1.169 85 A CA 1.469 53.498 52.037 -0.014 0.000 0.635 85 A CB -0.631 18.359 19.000 -0.016 0.000 0.810 85 A HN 0.318 nan 8.150 nan 0.000 0.446 86 N N 0.248 118.958 118.700 0.017 0.000 2.216 86 N HA -0.061 4.861 4.740 0.304 0.000 0.183 86 N C 1.672 177.240 175.510 0.096 0.000 1.017 86 N CA 1.241 54.344 53.050 0.089 0.000 0.861 86 N CB -0.175 38.434 38.487 0.202 0.000 0.986 86 N HN 0.517 nan 8.380 nan 0.000 0.428 87 L N 0.542 121.809 121.223 0.074 0.000 2.072 87 L HA -0.028 4.494 4.340 0.304 0.000 0.205 87 L C 2.410 179.303 176.870 0.039 0.000 1.079 87 L CA 0.611 55.492 54.840 0.069 0.000 0.752 87 L CB -0.335 41.757 42.059 0.055 0.000 0.906 87 L HN 0.099 nan 8.230 nan 0.000 0.436 88 I N -0.119 120.465 120.570 0.023 0.000 2.226 88 I HA -0.272 4.080 4.170 0.304 0.000 0.245 88 I C 2.549 178.677 176.117 0.019 0.000 1.100 88 I CA 1.126 62.435 61.300 0.015 0.000 1.374 88 I CB -0.340 37.664 38.000 0.007 0.000 1.057 88 I HN 0.227 nan 8.210 nan 0.000 0.413 89 K N 1.284 121.699 120.400 0.025 0.000 2.160 89 K HA -0.187 4.316 4.320 0.304 0.000 0.206 89 K C 1.604 178.219 176.600 0.025 0.000 1.047 89 K CA 1.369 57.671 56.287 0.025 0.000 0.930 89 K CB -0.282 32.237 32.500 0.033 0.000 0.720 89 K HN 0.428 nan 8.250 nan 0.000 0.450 90 K N 0.770 121.188 120.400 0.031 0.000 2.417 90 K HA 0.040 4.543 4.320 0.304 0.000 0.196 90 K C -0.403 176.209 176.600 0.019 0.000 1.023 90 K CA -0.044 56.259 56.287 0.027 0.000 1.122 90 K CB 0.367 32.888 32.500 0.035 0.000 0.850 90 K HN 0.133 nan 8.250 nan 0.000 0.521 91 E N 0.541 120.751 120.200 0.016 0.000 2.513 91 E HA -0.220 4.313 4.350 0.304 0.000 0.257 91 E C -0.641 175.964 176.600 0.008 0.000 1.098 91 E CA 0.434 56.840 56.400 0.010 0.000 0.752 91 E CB -1.642 28.062 29.700 0.007 0.000 1.324 91 E HN 0.406 nan 8.360 nan 0.000 0.403 92 I N 1.455 122.032 120.570 0.013 0.000 2.321 92 I HA 0.149 4.502 4.170 0.304 0.000 0.291 92 I C 0.732 176.851 176.117 0.003 0.000 0.998 92 I CA -0.269 61.036 61.300 0.009 0.000 1.227 92 I CB 1.355 39.368 38.000 0.022 0.000 1.368 92 I HN -0.025 nan 8.210 nan 0.000 0.466 93 T N 5.031 119.580 114.554 -0.008 0.000 3.250 93 T HA 0.524 5.057 4.350 0.304 0.000 0.391 93 T C -0.319 174.366 174.700 -0.025 0.000 1.502 93 T CA -0.628 61.464 62.100 -0.012 0.000 1.320 93 T CB -0.060 68.802 68.868 -0.011 0.000 1.102 93 T HN 0.258 nan 8.240 nan 0.000 0.610 94 L N 3.030 124.235 121.223 -0.030 0.000 2.395 94 L HA 0.439 4.962 4.340 0.304 0.000 0.269 94 L C 0.660 177.509 176.870 -0.035 0.000 1.133 94 L CA -0.903 53.906 54.840 -0.052 0.000 0.812 94 L CB 0.570 42.592 42.059 -0.062 0.000 1.125 94 L HN 0.681 nan 8.230 nan 0.000 0.452 95 D N 0.907 121.282 120.400 -0.040 0.000 2.360 95 D HA 0.017 4.839 4.640 0.304 0.000 0.242 95 D C 0.996 177.295 176.300 -0.001 0.000 1.184 95 D CA -0.422 53.568 54.000 -0.017 0.000 0.930 95 D CB 0.776 41.566 40.800 -0.016 0.000 1.161 95 D HN 0.565 nan 8.370 nan 0.000 0.447 96 M N -0.146 119.462 119.600 0.013 0.000 2.089 96 M HA -0.283 4.380 4.480 0.304 0.000 0.257 96 M C 1.949 178.275 176.300 0.043 0.000 1.071 96 M CA 2.128 57.443 55.300 0.026 0.000 1.096 96 M CB -0.250 32.372 32.600 0.036 0.000 1.330 96 M HN 0.732 nan 8.290 nan 0.000 0.403 97 E N 0.016 120.246 120.200 0.050 0.000 2.070 97 E HA -0.284 4.248 4.350 0.304 0.000 0.197 97 E C 1.396 178.047 176.600 0.084 0.000 1.004 97 E CA 2.126 58.564 56.400 0.064 0.000 0.805 97 E CB -0.131 29.594 29.700 0.042 0.000 0.744 97 E HN 0.558 nan 8.360 nan 0.000 0.451 98 D N 0.541 120.984 120.400 0.072 0.000 2.097 98 D HA -0.162 4.660 4.640 0.304 0.000 0.195 98 D C 2.028 178.433 176.300 0.174 0.000 0.989 98 D CA 0.906 54.989 54.000 0.138 0.000 0.827 98 D CB -0.201 40.554 40.800 -0.075 0.000 0.966 98 D HN 0.266 nan 8.370 nan 0.000 0.456 99 I N 1.103 121.721 120.570 0.079 0.000 2.163 99 I HA -0.212 4.140 4.170 0.304 0.000 0.243 99 I C 2.309 178.458 176.117 0.054 0.000 1.085 99 I CA 0.866 62.201 61.300 0.058 0.000 1.347 99 I CB -0.707 37.302 38.000 0.014 0.000 1.044 99 I HN 0.043 nan 8.210 nan 0.000 0.408 100 I N 0.546 121.145 120.570 0.049 0.000 2.353 100 I HA -0.188 4.164 4.170 0.304 0.000 0.248 100 I C 2.539 178.680 176.117 0.040 0.000 1.119 100 I CA 1.232 62.552 61.300 0.033 0.000 1.417 100 I CB -1.595 36.426 38.000 0.034 0.000 1.078 100 I HN 0.212 nan 8.210 nan 0.000 0.421 101 T N 1.468 116.063 114.554 0.068 0.000 2.708 101 T HA -0.109 4.423 4.350 0.304 0.000 0.266 101 T C 2.058 176.763 174.700 0.008 0.000 1.037 101 T CA 1.668 63.795 62.100 0.045 0.000 1.146 101 T CB -0.224 68.693 68.868 0.082 0.000 0.865 101 T HN 0.442 nan 8.240 nan 0.000 0.435 102 A N 1.084 123.938 122.820 0.056 0.000 1.930 102 A HA -0.074 4.429 4.320 0.304 0.000 0.217 102 A C 2.534 180.133 177.584 0.026 0.000 1.175 102 A CA 1.840 53.889 52.037 0.019 0.000 0.627 102 A CB -1.069 18.017 19.000 0.144 0.000 0.815 102 A HN 0.466 nan 8.150 nan 0.000 0.443 103 T N -0.211 114.362 114.554 0.033 0.000 2.821 103 T HA -0.090 4.442 4.350 0.304 0.000 0.267 103 T C 1.943 176.673 174.700 0.049 0.000 1.046 103 T CA 1.859 63.974 62.100 0.026 0.000 1.139 103 T CB -0.408 68.457 68.868 -0.005 0.000 0.871 103 T HN 0.545 nan 8.240 nan 0.000 0.454 104 T N 1.904 116.476 114.554 0.031 0.000 2.821 104 T HA 0.067 4.600 4.350 0.304 0.000 0.267 104 T C 2.428 177.178 174.700 0.082 0.000 1.046 104 T CA 0.946 63.077 62.100 0.052 0.000 1.139 104 T CB -0.442 68.434 68.868 0.014 0.000 0.871 104 T HN 0.414 nan 8.240 nan 0.000 0.454 105 A N 1.395 124.226 122.820 0.018 0.000 1.883 105 A HA -0.042 4.461 4.320 0.304 0.000 0.217 105 A C 2.263 179.854 177.584 0.012 0.000 1.186 105 A CA 1.262 53.287 52.037 -0.020 0.000 0.624 105 A CB -0.792 18.152 19.000 -0.092 0.000 0.822 105 A HN 0.514 nan 8.150 nan 0.000 0.444 106 I N -2.205 118.389 120.570 0.040 0.000 2.179 106 I HA -0.262 4.091 4.170 0.304 0.000 0.242 106 I C 2.466 178.622 176.117 0.065 0.000 1.088 106 I CA 1.775 63.105 61.300 0.050 0.000 1.357 106 I CB -0.438 37.606 38.000 0.075 0.000 1.051 106 I HN 0.530 nan 8.210 nan 0.000 0.409 107 Y N 1.895 122.190 120.300 -0.009 0.000 2.165 107 Y HA -0.315 4.244 4.550 0.015 0.000 0.286 107 Y C 2.756 178.653 175.900 -0.005 0.000 1.155 107 Y CA 2.166 60.263 58.100 -0.005 0.000 1.164 107 Y CB -0.326 38.132 38.460 -0.005 0.000 0.978 107 Y HN 0.270 nan 8.280 nan 0.000 0.513 108 T N -2.711 111.898 114.554 0.092 0.000 3.107 108 T HA 0.074 4.607 4.350 0.304 0.000 0.249 108 T C 0.766 175.445 174.700 -0.035 0.000 1.096 108 T CA 0.493 62.603 62.100 0.017 0.000 1.012 108 T CB -0.589 68.332 68.868 0.089 0.000 0.977 108 T HN 0.476 nan 8.240 nan 0.000 0.527 109 N N 0.682 119.357 118.700 -0.041 0.000 2.740 109 N HA -0.177 4.745 4.740 0.304 0.000 0.248 109 N C -1.088 174.398 175.510 -0.040 0.000 1.062 109 N CA 0.679 53.703 53.050 -0.042 0.000 0.704 109 N CB -1.705 36.751 38.487 -0.052 0.000 0.968 109 N HN 0.553 nan 8.380 nan 0.000 0.547 110 S N 0.155 115.825 115.700 -0.051 0.000 2.549 110 S HA 0.545 5.197 4.470 0.304 0.000 0.297 110 S C -0.144 174.375 174.600 -0.136 0.000 1.115 110 S CA -0.851 57.297 58.200 -0.087 0.000 1.059 110 S CB 1.738 64.879 63.200 -0.097 0.000 1.046 110 S HN 0.396 nan 8.310 nan 0.000 0.506 111 L N 3.658 124.775 121.223 -0.177 0.000 2.361 111 L HA 0.391 4.914 4.340 0.304 0.000 0.278 111 L C -0.652 176.014 176.870 -0.340 0.000 1.113 111 L CA -0.327 54.381 54.840 -0.219 0.000 0.849 111 L CB 0.155 42.086 42.059 -0.213 0.000 1.155 111 L HN 0.571 nan 8.230 nan 0.000 0.452 112 L N 7.234 128.267 121.223 -0.316 0.000 2.295 112 L HA 0.355 4.878 4.340 0.304 0.000 0.288 112 L C -0.620 175.996 176.870 -0.423 0.000 1.079 112 L CA 0.166 54.766 54.840 -0.401 0.000 0.830 112 L CB 0.699 42.510 42.059 -0.413 0.000 1.200 112 L HN 0.419 nan 8.230 nan 0.000 0.438 113 V N 5.116 124.681 119.914 -0.582 0.000 2.432 113 V HA 0.574 4.877 4.120 0.304 0.000 0.271 113 V C 0.477 176.444 176.094 -0.212 0.000 1.046 113 V CA -0.108 61.895 62.300 -0.494 0.000 0.945 113 V CB 0.824 32.074 31.823 -0.954 0.000 0.992 113 V HN 0.912 nan 8.190 nan 0.000 0.471 114 T N 1.667 116.171 114.554 -0.084 0.000 2.821 114 T HA 0.290 4.823 4.350 0.304 0.000 0.306 114 T C 0.093 174.841 174.700 0.079 0.000 1.313 114 T CA -0.500 61.621 62.100 0.034 0.000 1.012 114 T CB 2.125 71.026 68.868 0.055 0.000 1.298 114 T HN 0.601 nan 8.240 nan 0.000 0.502 115 D N 0.686 121.149 120.400 0.106 0.000 2.348 115 D HA 0.120 4.942 4.640 0.304 0.000 0.211 115 D C -0.051 176.302 176.300 0.089 0.000 0.998 115 D CA 0.541 54.595 54.000 0.091 0.000 0.873 115 D CB 0.464 41.313 40.800 0.081 0.000 0.925 115 D HN 0.533 nan 8.370 nan 0.000 0.524 116 D N 0.063 120.537 120.400 0.124 0.000 2.613 116 D HA 0.085 4.908 4.640 0.304 0.000 0.312 116 D C -1.742 174.666 176.300 0.181 0.000 1.202 116 D CA -1.518 52.549 54.000 0.111 0.000 0.825 116 D CB 1.417 42.255 40.800 0.064 0.000 1.113 116 D HN -0.025 nan 8.370 nan 0.000 0.502 117 P HA -0.172 nan 4.420 nan 0.000 0.216 117 P C 1.232 178.635 177.300 0.171 0.000 1.150 117 P CA 0.783 63.998 63.100 0.190 0.000 0.837 117 P CB 0.591 32.345 31.700 0.089 0.000 0.786 118 K N 0.000 120.456 120.400 0.092 0.000 2.113 118 K HA -0.173 4.329 4.320 0.304 0.000 0.208 118 K C 2.521 179.140 176.600 0.032 0.000 1.047 118 K CA 1.275 57.594 56.287 0.055 0.000 0.928 118 K CB -0.386 32.131 32.500 0.028 0.000 0.716 118 K HN 0.034 nan 8.250 nan 0.000 0.446 119 R N 0.274 120.765 120.500 -0.015 0.000 2.103 119 R HA -0.187 4.336 4.340 0.304 0.000 0.242 119 R C 1.657 177.853 176.300 -0.173 0.000 1.142 119 R CA 1.741 57.749 56.100 -0.154 0.000 0.960 119 R CB -0.151 29.958 30.300 -0.319 0.000 0.858 119 R HN 0.285 nan 8.270 nan 0.000 0.439 120 Y N -0.222 120.088 120.300 0.015 0.000 2.511 120 Y HA 0.008 4.742 4.550 0.307 0.000 0.279 120 Y C 1.946 177.865 175.900 0.030 0.000 1.157 120 Y CA 0.433 58.547 58.100 0.022 0.000 1.300 120 Y CB -0.023 38.444 38.460 0.013 0.000 1.052 120 Y HN 0.138 nan 8.280 nan 0.000 0.529 121 E N 1.416 121.707 120.200 0.151 0.000 2.136 121 E HA -0.210 4.322 4.350 0.304 0.000 0.202 121 E C -0.809 175.839 176.600 0.080 0.000 1.019 121 E CA 1.745 58.201 56.400 0.094 0.000 0.819 121 E CB -1.110 28.624 29.700 0.057 0.000 0.739 121 E HN 0.246 nan 8.360 nan 0.000 0.458 122 P HA -0.072 nan 4.420 nan 0.000 0.228 122 P C 0.611 178.001 177.300 0.150 0.000 1.151 122 P CA 1.044 64.194 63.100 0.084 0.000 0.770 122 P CB 0.048 31.797 31.700 0.082 0.000 0.786 123 I N -1.868 118.821 120.570 0.197 0.000 3.783 123 I HA 0.075 4.428 4.170 0.304 0.000 0.310 123 I C 2.026 178.275 176.117 0.221 0.000 1.274 123 I CA 0.067 61.563 61.300 0.326 0.000 1.294 123 I CB -0.125 38.047 38.000 0.288 0.000 1.051 123 I HN -0.170 nan 8.210 nan 0.000 0.435 124 R N 1.626 122.185 120.500 0.097 0.000 2.159 124 R HA -0.145 4.377 4.340 0.304 0.000 0.237 124 R C 2.243 178.525 176.300 -0.031 0.000 1.131 124 R CA 1.130 57.252 56.100 0.037 0.000 0.982 124 R CB -0.309 30.000 30.300 0.016 0.000 0.868 124 R HN 0.455 nan 8.270 nan 0.000 0.453 125 R N -0.376 120.034 120.500 -0.150 0.000 2.328 125 R HA -0.064 4.458 4.340 0.304 0.000 0.207 125 R C 0.507 176.559 176.300 -0.414 0.000 1.056 125 R CA 1.089 56.996 56.100 -0.321 0.000 1.016 125 R CB -0.066 29.945 30.300 -0.481 0.000 0.872 125 R HN 0.156 nan 8.270 nan 0.000 0.471 126 F N 0.138 120.097 119.950 0.015 0.000 2.664 126 F HA 0.405 5.115 4.527 0.306 0.000 0.303 126 F C 1.506 177.313 175.800 0.011 0.000 1.092 126 F CA 0.257 58.267 58.000 0.016 0.000 1.305 126 F CB 1.258 40.272 39.000 0.023 0.000 1.054 126 F HN 0.314 nan 8.300 nan 0.000 0.565 127 G N 0.268 109.137 108.800 0.114 0.000 2.211 127 G HA2 -0.225 3.917 3.960 0.304 0.000 0.201 127 G HA3 -0.225 3.917 3.960 0.304 0.000 0.201 127 G C 0.006 174.936 174.900 0.049 0.000 0.997 127 G CA -0.275 44.867 45.100 0.069 0.000 0.652 127 G HN 0.186 nan 8.290 nan 0.000 0.500 128 L N 2.052 123.317 121.223 0.070 0.000 2.485 128 L HA 0.628 5.151 4.340 0.304 0.000 0.275 128 L C -0.448 176.418 176.870 -0.007 0.000 1.207 128 L CA 0.013 54.870 54.840 0.028 0.000 0.855 128 L CB 0.858 42.949 42.059 0.053 0.000 1.114 128 L HN 0.143 nan 8.230 nan 0.000 0.485 129 D N 2.229 122.601 120.400 -0.047 0.000 2.629 129 D HA 0.456 5.278 4.640 0.304 0.000 0.250 129 D C -0.886 175.351 176.300 -0.105 0.000 1.126 129 D CA -0.031 53.934 54.000 -0.059 0.000 0.852 129 D CB 1.754 42.520 40.800 -0.057 0.000 1.335 129 D HN 0.755 nan 8.370 nan 0.000 0.518 130 T N -0.102 114.399 114.554 -0.088 0.000 2.907 130 T HA 0.799 5.332 4.350 0.304 0.000 0.290 130 T C -0.251 174.399 174.700 -0.083 0.000 1.066 130 T CA -0.902 61.126 62.100 -0.121 0.000 1.012 130 T CB 2.213 71.026 68.868 -0.092 0.000 1.184 130 T HN 0.397 nan 8.240 nan 0.000 0.522 131 M N 1.073 120.616 119.600 -0.094 0.000 2.365 131 M HA 0.462 5.125 4.480 0.304 0.000 0.288 131 M C -3.184 173.103 176.300 -0.021 0.000 1.152 131 M CA -1.744 53.530 55.300 -0.044 0.000 0.948 131 M CB 2.433 35.007 32.600 -0.043 0.000 1.729 131 M HN 0.370 nan 8.290 nan 0.000 0.487 132 P HA 0.057 nan 4.420 nan 0.000 0.268 132 P C 0.309 177.666 177.300 0.094 0.000 1.204 132 P CA -0.368 62.765 63.100 0.055 0.000 0.768 132 P CB 0.587 32.321 31.700 0.057 0.000 0.842 133 L N 3.608 124.894 121.223 0.105 0.000 2.042 133 L HA -0.202 4.320 4.340 0.304 0.000 0.210 133 L C 1.468 178.460 176.870 0.203 0.000 1.076 133 L CA 2.099 57.045 54.840 0.176 0.000 0.749 133 L CB -1.030 41.123 42.059 0.158 0.000 0.893 133 L HN 0.298 nan 8.230 nan 0.000 0.432 134 D N -0.151 120.327 120.400 0.130 0.000 2.104 134 D HA -0.217 4.606 4.640 0.304 0.000 0.194 134 D C 2.122 178.480 176.300 0.098 0.000 0.994 134 D CA 1.576 55.636 54.000 0.102 0.000 0.830 134 D CB -0.075 40.767 40.800 0.069 0.000 0.959 134 D HN 0.445 nan 8.370 nan 0.000 0.452 135 K N -0.090 120.369 120.400 0.100 0.000 2.026 135 K HA -0.142 4.360 4.320 0.304 0.000 0.208 135 K C 2.155 178.815 176.600 0.099 0.000 1.048 135 K CA 0.673 57.009 56.287 0.082 0.000 0.929 135 K CB -0.379 32.165 32.500 0.073 0.000 0.713 135 K HN 0.087 nan 8.250 nan 0.000 0.439 136 F N 2.187 122.139 119.950 0.003 0.000 2.095 136 F HA -0.212 4.501 4.527 0.309 0.000 0.298 136 F C 1.898 177.713 175.800 0.026 0.000 1.104 136 F CA 1.369 59.364 58.000 -0.007 0.000 1.232 136 F CB -0.224 38.769 39.000 -0.011 0.000 0.987 136 F HN -0.090 nan 8.300 nan 0.000 0.475 137 I N 0.209 120.794 120.570 0.026 0.000 2.226 137 I HA -0.326 4.026 4.170 0.304 0.000 0.245 137 I C 2.361 178.414 176.117 -0.107 0.000 1.100 137 I CA 1.574 62.835 61.300 -0.065 0.000 1.374 137 I CB -0.532 37.508 38.000 0.065 0.000 1.057 137 I HN 0.125 nan 8.210 nan 0.000 0.413 138 K N 0.462 120.833 120.400 -0.049 0.000 2.025 138 K HA -0.226 4.277 4.320 0.304 0.000 0.207 138 K C 2.080 178.638 176.600 -0.069 0.000 1.049 138 K CA 1.490 57.753 56.287 -0.040 0.000 0.933 138 K CB -0.181 32.314 32.500 -0.007 0.000 0.714 138 K HN 0.130 nan 8.250 nan 0.000 0.438 139 E N 0.768 120.914 120.200 -0.091 0.000 2.160 139 E HA -0.150 4.382 4.350 0.304 0.000 0.195 139 E C 1.679 178.205 176.600 -0.123 0.000 0.991 139 E CA 0.853 57.202 56.400 -0.085 0.000 0.810 139 E CB 0.140 29.800 29.700 -0.066 0.000 0.742 139 E HN 0.015 nan 8.360 nan 0.000 0.466 140 V N 0.951 120.714 119.914 -0.251 0.000 2.591 140 V HA -0.102 4.200 4.120 0.304 0.000 0.249 140 V C 0.473 176.510 176.094 -0.096 0.000 1.053 140 V CA 1.053 63.229 62.300 -0.207 0.000 1.068 140 V CB -0.408 31.178 31.823 -0.394 0.000 0.689 140 V HN 0.214 nan 8.190 nan 0.000 0.462 141 E N 2.484 122.631 120.200 -0.087 0.000 1.833 141 E HA 0.347 4.880 4.350 0.304 0.000 0.258 141 E C -0.946 175.636 176.600 -0.031 0.000 1.257 141 E CA 0.022 56.394 56.400 -0.046 0.000 1.003 141 E CB -0.311 29.368 29.700 -0.036 0.000 1.068 141 E HN 0.455 nan 8.360 nan 0.000 0.422 142 L N -3.021 118.186 121.223 -0.025 0.000 4.684 142 L HA 0.208 4.731 4.340 0.304 0.000 0.218 142 L C -0.436 176.424 176.870 -0.016 0.000 1.048 142 L CA -0.705 54.124 54.840 -0.018 0.000 0.929 142 L CB -0.616 41.435 42.059 -0.015 0.000 1.404 142 L HN 0.198 nan 8.230 nan 0.000 0.319 143 M N 0.000 119.590 119.600 -0.017 0.000 2.572 143 M HA 0.000 4.663 4.480 0.304 0.000 0.227 143 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 143 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 143 M HN 0.000 nan 8.290 nan 0.000 0.411