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 3kp6_1_B DATA FIRST_RESID 5 DATA SEQUENCE IEDHISFLEK FINDVNTLTA KLLKDLQTEY GISAEQSHVL NMLSIEALTV DATA SEQUENCE GQITEKQGVN KAAVSRRVKK LLNAELVKLE XXXXXXXXXX KIIKLSNKGK DATA SEQUENCE KYIKERKAIM SHIASDMTSD FDSKEIEKVR QVLEIIDYRI QSYTSKL 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.228 176.117 0.185 0.000 1.063 5 I CA 0.000 61.419 61.300 0.199 0.000 1.566 5 I CB 0.000 38.041 38.000 0.068 0.000 1.214 6 E N 2.855 123.129 120.200 0.123 0.000 2.158 6 E HA -0.127 4.222 4.350 -0.000 0.000 0.191 6 E C 1.173 177.827 176.600 0.090 0.000 0.982 6 E CA 1.553 58.004 56.400 0.085 0.000 0.823 6 E CB -0.114 29.617 29.700 0.051 0.000 0.766 6 E HN 0.729 nan 8.360 nan 0.000 0.468 7 D N 0.999 121.443 120.400 0.073 0.000 2.269 7 D HA -0.185 4.455 4.640 -0.000 0.000 0.208 7 D C 1.581 177.896 176.300 0.025 0.000 0.963 7 D CA 0.904 54.915 54.000 0.018 0.000 0.864 7 D CB -0.325 40.439 40.800 -0.060 0.000 0.936 7 D HN 0.306 nan 8.370 nan 0.000 0.505 8 H N 0.110 119.229 119.070 0.081 0.000 2.333 8 H HA 0.013 4.569 4.556 -0.000 0.000 0.302 8 H C 2.229 177.650 175.328 0.155 0.000 1.075 8 H CA 0.506 56.625 56.048 0.119 0.000 1.348 8 H CB 0.307 30.103 29.762 0.056 0.000 1.393 8 H HN 0.126 nan 8.280 nan 0.000 0.509 9 I N 1.033 121.736 120.570 0.221 0.000 2.226 9 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 9 I C 2.267 178.441 176.117 0.094 0.000 1.100 9 I CA 0.981 62.356 61.300 0.126 0.000 1.374 9 I CB -0.652 37.394 38.000 0.077 0.000 1.057 9 I HN 0.084 nan 8.210 nan 0.000 0.413 10 S N 0.849 116.607 115.700 0.097 0.000 2.382 10 S HA -0.220 4.250 4.470 -0.000 0.000 0.228 10 S C 1.868 176.509 174.600 0.070 0.000 1.027 10 S CA 1.359 59.600 58.200 0.068 0.000 0.991 10 S CB -0.578 62.662 63.200 0.066 0.000 0.823 10 S HN 0.494 nan 8.310 nan 0.000 0.469 11 F N 2.413 122.376 119.950 0.021 0.000 2.113 11 F HA -0.016 4.510 4.527 -0.000 0.000 0.297 11 F C 1.872 177.722 175.800 0.084 0.000 1.103 11 F CA 0.876 58.893 58.000 0.028 0.000 1.248 11 F CB -0.613 38.373 39.000 -0.023 0.000 0.999 11 F HN 0.148 nan 8.300 nan 0.000 0.475 12 L N 1.020 122.114 121.223 -0.214 0.000 2.079 12 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 12 L C 2.101 178.900 176.870 -0.118 0.000 1.081 12 L CA 1.976 56.693 54.840 -0.205 0.000 0.752 12 L CB -0.943 41.133 42.059 0.028 0.000 0.896 12 L HN 0.291 nan 8.230 nan 0.000 0.433 13 E N -0.714 119.437 120.200 -0.082 0.000 2.107 13 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 13 E C 2.073 178.621 176.600 -0.087 0.000 0.982 13 E CA 1.084 57.451 56.400 -0.056 0.000 0.809 13 E CB -0.076 29.608 29.700 -0.027 0.000 0.756 13 E HN 0.468 nan 8.360 nan 0.000 0.459 14 K N 0.606 120.931 120.400 -0.124 0.000 2.097 14 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 14 K C 1.892 178.406 176.600 -0.144 0.000 1.050 14 K CA 0.877 57.098 56.287 -0.110 0.000 0.938 14 K CB -0.157 32.299 32.500 -0.073 0.000 0.718 14 K HN 0.041 nan 8.250 nan 0.000 0.442 15 F N 1.415 121.109 119.950 -0.428 0.000 2.134 15 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 15 F C 1.641 177.324 175.800 -0.196 0.000 1.097 15 F CA 1.230 59.004 58.000 -0.378 0.000 1.264 15 F CB -0.021 38.603 39.000 -0.626 0.000 1.001 15 F HN -0.031 nan 8.300 nan 0.000 0.479 16 I N 0.571 121.051 120.570 -0.152 0.000 2.226 16 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 16 I C 2.133 178.126 176.117 -0.207 0.000 1.100 16 I CA 1.752 62.944 61.300 -0.180 0.000 1.374 16 I CB -1.613 36.356 38.000 -0.051 0.000 1.057 16 I HN 0.278 nan 8.210 nan 0.000 0.413 17 N N 1.265 119.872 118.700 -0.155 0.000 2.188 17 N HA -0.190 4.550 4.740 -0.000 0.000 0.184 17 N C 1.389 176.810 175.510 -0.149 0.000 1.018 17 N CA 1.460 54.434 53.050 -0.126 0.000 0.858 17 N CB 0.030 38.465 38.487 -0.086 0.000 0.989 17 N HN 0.196 nan 8.380 nan 0.000 0.426 18 D N -0.556 119.731 120.400 -0.187 0.000 2.178 18 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 18 D C 1.956 178.119 176.300 -0.227 0.000 0.974 18 D CA 0.609 54.502 54.000 -0.179 0.000 0.841 18 D CB -0.236 40.467 40.800 -0.161 0.000 0.953 18 D HN 0.135 nan 8.370 nan 0.000 0.478 19 V N 1.694 121.393 119.914 -0.359 0.000 2.307 19 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 19 V C 2.084 178.062 176.094 -0.194 0.000 1.045 19 V CA 1.338 63.439 62.300 -0.332 0.000 1.024 19 V CB -0.398 31.135 31.823 -0.485 0.000 0.651 19 V HN 0.140 nan 8.190 nan 0.000 0.449 20 N N 0.164 118.757 118.700 -0.178 0.000 2.120 20 N HA -0.145 4.594 4.740 -0.000 0.000 0.188 20 N C 1.887 177.339 175.510 -0.097 0.000 1.024 20 N CA 2.010 54.985 53.050 -0.125 0.000 0.852 20 N CB -0.614 37.801 38.487 -0.120 0.000 1.003 20 N HN 0.443 nan 8.380 nan 0.000 0.424 21 T N 1.546 116.041 114.554 -0.098 0.000 2.821 21 T HA -0.069 4.280 4.350 -0.000 0.000 0.267 21 T C 1.953 176.617 174.700 -0.059 0.000 1.046 21 T CA 0.487 62.545 62.100 -0.070 0.000 1.139 21 T CB -0.205 68.624 68.868 -0.066 0.000 0.871 21 T HN 0.084 nan 8.240 nan 0.000 0.454 22 L N 1.002 122.182 121.223 -0.071 0.000 2.109 22 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 22 L C 2.444 179.287 176.870 -0.044 0.000 1.086 22 L CA 1.700 56.508 54.840 -0.053 0.000 0.760 22 L CB -1.078 40.945 42.059 -0.060 0.000 0.910 22 L HN 0.143 nan 8.230 nan 0.000 0.437 23 T N 0.011 114.532 114.554 -0.055 0.000 2.708 23 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 23 T C 1.945 176.630 174.700 -0.025 0.000 1.037 23 T CA 1.392 63.468 62.100 -0.040 0.000 1.146 23 T CB -0.632 68.207 68.868 -0.048 0.000 0.865 23 T HN 0.505 nan 8.240 nan 0.000 0.435 24 A N 1.751 124.553 122.820 -0.030 0.000 1.883 24 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 24 A C 2.305 179.884 177.584 -0.007 0.000 1.186 24 A CA 1.726 53.754 52.037 -0.017 0.000 0.624 24 A CB -0.498 18.487 19.000 -0.025 0.000 0.822 24 A HN 0.412 nan 8.150 nan 0.000 0.444 25 K N -0.669 119.723 120.400 -0.014 0.000 2.002 25 K HA -0.030 4.290 4.320 -0.000 0.000 0.209 25 K C 1.914 178.512 176.600 -0.005 0.000 1.048 25 K CA 1.457 57.738 56.287 -0.009 0.000 0.930 25 K CB -0.410 32.082 32.500 -0.013 0.000 0.714 25 K HN 0.484 nan 8.250 nan 0.000 0.438 26 L N 0.859 122.077 121.223 -0.009 0.000 2.187 26 L HA -0.176 4.163 4.340 -0.000 0.000 0.213 26 L C 1.925 178.792 176.870 -0.006 0.000 1.100 26 L CA 0.977 55.812 54.840 -0.009 0.000 0.765 26 L CB -0.175 41.877 42.059 -0.013 0.000 0.904 26 L HN 0.190 nan 8.230 nan 0.000 0.437 27 L N -1.440 119.785 121.223 0.003 0.000 2.640 27 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 27 L C 2.139 179.040 176.870 0.051 0.000 1.123 27 L CA -0.272 54.580 54.840 0.020 0.000 0.900 27 L CB -0.058 42.017 42.059 0.027 0.000 1.146 27 L HN 0.023 nan 8.230 nan 0.000 0.484 28 K N 1.159 121.582 120.400 0.038 0.000 2.044 28 K HA -0.202 4.117 4.320 -0.000 0.000 0.210 28 K C 1.509 178.147 176.600 0.062 0.000 1.049 28 K CA 1.790 58.104 56.287 0.046 0.000 0.927 28 K CB -0.202 32.313 32.500 0.026 0.000 0.713 28 K HN 0.159 nan 8.250 nan 0.000 0.443 29 D N 0.042 120.474 120.400 0.053 0.000 2.092 29 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 29 D C 1.910 178.276 176.300 0.109 0.000 0.994 29 D CA 1.206 55.242 54.000 0.061 0.000 0.828 29 D CB -0.423 40.401 40.800 0.040 0.000 0.963 29 D HN 0.127 nan 8.370 nan 0.000 0.450 30 L N 1.140 122.440 121.223 0.128 0.000 2.013 30 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 30 L C 2.273 179.368 176.870 0.375 0.000 1.073 30 L CA 1.808 56.785 54.840 0.229 0.000 0.753 30 L CB -0.565 41.564 42.059 0.118 0.000 0.890 30 L HN 0.063 nan 8.230 nan 0.000 0.432 31 Q N -1.401 118.565 119.800 0.276 0.000 2.084 31 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 31 Q C 2.017 178.123 176.000 0.177 0.000 0.978 31 Q CA 2.324 58.266 55.803 0.231 0.000 0.844 31 Q CB -0.426 28.397 28.738 0.141 0.000 0.898 31 Q HN 0.757 nan 8.270 nan 0.000 0.426 32 T N -1.047 113.586 114.554 0.132 0.000 2.821 32 T HA -0.171 4.179 4.350 -0.000 0.000 0.267 32 T C 1.683 176.436 174.700 0.089 0.000 1.046 32 T CA 1.198 63.350 62.100 0.087 0.000 1.139 32 T CB -0.250 68.651 68.868 0.054 0.000 0.871 32 T HN 0.301 nan 8.240 nan 0.000 0.454 33 E N 0.007 120.277 120.200 0.116 0.000 2.209 33 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 33 E C 1.280 177.860 176.600 -0.033 0.000 0.993 33 E CA 1.076 57.501 56.400 0.042 0.000 0.819 33 E CB -0.153 29.583 29.700 0.060 0.000 0.745 33 E HN 0.738 nan 8.360 nan 0.000 0.477 34 Y N -1.091 119.231 120.300 0.038 0.000 2.478 34 Y HA 0.235 4.784 4.550 -0.000 0.000 0.261 34 Y C 1.444 177.323 175.900 -0.036 0.000 1.127 34 Y CA 0.591 58.691 58.100 -0.000 0.000 1.288 34 Y CB 1.208 39.648 38.460 -0.033 0.000 1.084 34 Y HN 0.168 nan 8.280 nan 0.000 0.530 35 G N 1.605 110.466 108.800 0.100 0.000 2.160 35 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 35 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 35 G C 0.083 174.997 174.900 0.023 0.000 1.022 35 G CA 0.423 45.549 45.100 0.043 0.000 0.741 35 G HN 0.462 nan 8.290 nan 0.000 0.508 36 I N -1.913 118.666 120.570 0.015 0.000 2.797 36 I HA 0.878 5.048 4.170 -0.000 0.000 0.307 36 I C 0.579 176.686 176.117 -0.018 0.000 1.033 36 I CA -0.652 60.626 61.300 -0.036 0.000 1.071 36 I CB 2.043 39.961 38.000 -0.137 0.000 1.255 36 I HN 0.240 nan 8.210 nan 0.000 0.445 37 S N 3.166 118.855 115.700 -0.019 0.000 2.686 37 S HA 0.581 5.051 4.470 -0.000 0.000 0.270 37 S C 1.176 175.780 174.600 0.005 0.000 1.194 37 S CA -0.179 58.020 58.200 -0.002 0.000 0.990 37 S CB 1.433 64.633 63.200 -0.001 0.000 1.029 37 S HN 0.953 nan 8.310 nan 0.000 0.560 38 A N 0.862 123.692 122.820 0.016 0.000 1.930 38 A HA -0.086 4.233 4.320 -0.000 0.000 0.217 38 A C 2.189 179.801 177.584 0.047 0.000 1.175 38 A CA 1.327 53.380 52.037 0.027 0.000 0.627 38 A CB -0.918 18.085 19.000 0.005 0.000 0.815 38 A HN 0.897 nan 8.150 nan 0.000 0.443 39 E N 0.470 120.693 120.200 0.038 0.000 2.106 39 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 39 E C 1.850 178.493 176.600 0.072 0.000 0.984 39 E CA 1.380 57.824 56.400 0.074 0.000 0.806 39 E CB -0.651 29.076 29.700 0.046 0.000 0.750 39 E HN 0.832 nan 8.360 nan 0.000 0.458 40 Q N 0.858 120.668 119.800 0.017 0.000 2.123 40 Q HA -0.041 4.299 4.340 -0.000 0.000 0.199 40 Q C 2.345 178.320 176.000 -0.041 0.000 0.966 40 Q CA 1.268 57.055 55.803 -0.026 0.000 0.845 40 Q CB -0.112 28.588 28.738 -0.063 0.000 0.907 40 Q HN 0.174 nan 8.270 nan 0.000 0.439 41 S N 0.389 116.079 115.700 -0.015 0.000 2.356 41 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 41 S C 1.903 176.579 174.600 0.127 0.000 1.032 41 S CA 1.545 59.766 58.200 0.036 0.000 1.005 41 S CB -0.241 63.032 63.200 0.123 0.000 0.867 41 S HN 0.516 nan 8.310 nan 0.000 0.449 42 H N 0.666 119.747 119.070 0.018 0.000 2.421 42 H HA 0.036 4.591 4.556 -0.000 0.000 0.298 42 H C 1.761 177.095 175.328 0.011 0.000 1.087 42 H CA 1.821 57.880 56.048 0.018 0.000 1.330 42 H CB -0.411 29.355 29.762 0.007 0.000 1.388 42 H HN 0.279 nan 8.280 nan 0.000 0.526 43 V N 0.305 120.176 119.914 -0.072 0.000 2.488 43 V HA -0.172 3.947 4.120 -0.000 0.000 0.246 43 V C 2.685 178.725 176.094 -0.091 0.000 1.046 43 V CA 1.382 63.600 62.300 -0.137 0.000 1.053 43 V CB -0.530 31.250 31.823 -0.071 0.000 0.679 43 V HN 0.377 nan 8.190 nan 0.000 0.458 44 L N 0.428 121.625 121.223 -0.044 0.000 2.079 44 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 44 L C 2.499 179.380 176.870 0.019 0.000 1.081 44 L CA 1.816 56.650 54.840 -0.010 0.000 0.752 44 L CB -0.720 41.335 42.059 -0.007 0.000 0.896 44 L HN 0.407 nan 8.230 nan 0.000 0.433 45 N N 0.348 119.064 118.700 0.026 0.000 2.120 45 N HA -0.177 4.563 4.740 -0.000 0.000 0.188 45 N C 1.900 177.390 175.510 -0.033 0.000 1.024 45 N CA 1.551 54.614 53.050 0.022 0.000 0.852 45 N CB -0.076 38.452 38.487 0.068 0.000 1.003 45 N HN 0.194 nan 8.380 nan 0.000 0.424 46 M N -0.336 119.198 119.600 -0.111 0.000 2.175 46 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 46 M C 1.709 177.975 176.300 -0.057 0.000 1.063 46 M CA 1.047 56.282 55.300 -0.109 0.000 1.119 46 M CB -0.152 32.340 32.600 -0.180 0.000 1.377 46 M HN 0.138 nan 8.290 nan 0.000 0.415 47 L N -0.438 120.756 121.223 -0.048 0.000 2.376 47 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 47 L C 2.569 179.432 176.870 -0.011 0.000 1.133 47 L CA 0.919 55.743 54.840 -0.027 0.000 0.816 47 L CB -0.737 41.307 42.059 -0.025 0.000 0.933 47 L HN 0.391 nan 8.230 nan 0.000 0.449 48 S N -0.447 115.250 115.700 -0.005 0.000 2.481 48 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 48 S C 1.787 176.388 174.600 0.001 0.000 0.996 48 S CA 0.326 58.528 58.200 0.002 0.000 0.942 48 S CB -0.154 63.050 63.200 0.007 0.000 0.768 48 S HN 0.230 nan 8.310 nan 0.000 0.520 49 I N 2.077 122.646 120.570 -0.002 0.000 2.584 49 I HA 0.254 4.424 4.170 -0.000 0.000 0.255 49 I C 1.106 177.224 176.117 0.002 0.000 1.145 49 I CA 0.766 62.068 61.300 0.002 0.000 1.462 49 I CB -1.116 36.886 38.000 0.003 0.000 1.102 49 I HN 0.706 nan 8.210 nan 0.000 0.433 50 E N -0.017 120.182 120.200 -0.003 0.000 2.381 50 E HA 0.359 4.709 4.350 -0.000 0.000 0.281 50 E C -1.528 175.069 176.600 -0.006 0.000 1.151 50 E CA -0.711 55.688 56.400 -0.002 0.000 0.904 50 E CB 1.139 30.840 29.700 0.001 0.000 1.234 50 E HN -0.099 nan 8.360 nan 0.000 0.427 51 A N 2.076 124.894 122.820 -0.004 0.000 2.462 51 A HA 0.588 4.908 4.320 -0.000 0.000 0.243 51 A C -0.284 177.295 177.584 -0.008 0.000 1.076 51 A CA -0.007 52.026 52.037 -0.006 0.000 0.773 51 A CB 0.026 19.024 19.000 -0.003 0.000 1.010 51 A HN 0.447 nan 8.150 nan 0.000 0.493 52 L N 0.721 121.937 121.223 -0.012 0.000 2.359 52 L HA 0.602 4.942 4.340 -0.000 0.000 0.256 52 L C 0.543 177.405 176.870 -0.013 0.000 1.026 52 L CA -0.885 53.947 54.840 -0.013 0.000 0.828 52 L CB 2.497 44.544 42.059 -0.020 0.000 1.406 52 L HN 0.838 nan 8.230 nan 0.000 0.413 53 T N -2.667 111.880 114.554 -0.011 0.000 2.881 53 T HA 0.340 4.690 4.350 -0.000 0.000 0.278 53 T C 0.993 175.686 174.700 -0.012 0.000 0.982 53 T CA -0.719 61.375 62.100 -0.010 0.000 0.989 53 T CB 1.600 70.464 68.868 -0.007 0.000 1.058 53 T HN 0.229 nan 8.240 nan 0.000 0.529 54 V N 1.608 121.516 119.914 -0.011 0.000 2.594 54 V HA -0.007 4.113 4.120 -0.000 0.000 0.253 54 V C 2.751 178.840 176.094 -0.009 0.000 1.069 54 V CA 2.349 64.642 62.300 -0.011 0.000 1.082 54 V CB -1.364 30.454 31.823 -0.008 0.000 0.680 54 V HN 1.118 nan 8.190 nan 0.000 0.469 55 G N -0.742 108.053 108.800 -0.007 0.000 2.402 55 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 55 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 55 G C 1.434 176.330 174.900 -0.007 0.000 1.162 55 G CA 0.650 45.746 45.100 -0.006 0.000 0.777 55 G HN 0.576 nan 8.290 nan 0.000 0.539 56 Q N -0.117 119.678 119.800 -0.009 0.000 2.119 56 Q HA 0.062 4.402 4.340 -0.000 0.000 0.201 56 Q C 2.559 178.551 176.000 -0.014 0.000 0.972 56 Q CA 0.782 56.579 55.803 -0.009 0.000 0.847 56 Q CB -0.169 28.563 28.738 -0.010 0.000 0.903 56 Q HN 0.511 nan 8.270 nan 0.000 0.433 57 I N 0.825 121.383 120.570 -0.019 0.000 2.315 57 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 57 I C 2.149 178.257 176.117 -0.015 0.000 1.117 57 I CA 1.084 62.367 61.300 -0.029 0.000 1.404 57 I CB -0.381 37.597 38.000 -0.037 0.000 1.071 57 I HN 0.184 nan 8.210 nan 0.000 0.419 58 T N 0.092 114.642 114.554 -0.008 0.000 2.674 58 T HA -0.216 4.134 4.350 -0.000 0.000 0.265 58 T C 1.798 176.501 174.700 0.005 0.000 1.039 58 T CA 1.513 63.613 62.100 0.001 0.000 1.150 58 T CB -0.257 68.611 68.868 0.000 0.000 0.864 58 T HN 0.361 nan 8.240 nan 0.000 0.427 59 E N 0.734 120.935 120.200 0.002 0.000 2.070 59 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 59 E C 2.325 178.931 176.600 0.009 0.000 1.004 59 E CA 1.271 57.673 56.400 0.004 0.000 0.805 59 E CB -0.036 29.663 29.700 -0.001 0.000 0.744 59 E HN 0.424 nan 8.360 nan 0.000 0.451 60 K N -0.030 120.373 120.400 0.006 0.000 2.097 60 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 60 K C 2.225 178.848 176.600 0.038 0.000 1.049 60 K CA 1.228 57.523 56.287 0.014 0.000 0.933 60 K CB -0.045 32.451 32.500 -0.007 0.000 0.717 60 K HN -0.035 nan 8.250 nan 0.000 0.442 61 Q N -0.408 119.415 119.800 0.038 0.000 2.354 61 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 61 Q C 1.074 177.106 176.000 0.052 0.000 0.933 61 Q CA 1.306 57.153 55.803 0.073 0.000 0.901 61 Q CB 0.461 29.240 28.738 0.069 0.000 1.007 61 Q HN 0.419 nan 8.270 nan 0.000 0.495 62 G N -0.296 108.524 108.800 0.033 0.000 2.205 62 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 62 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 62 G C 0.333 175.246 174.900 0.021 0.000 0.980 62 G CA 0.614 45.729 45.100 0.025 0.000 0.632 62 G HN 0.766 nan 8.290 nan 0.000 0.533 63 V N -1.356 118.572 119.914 0.023 0.000 3.336 63 V HA 0.598 4.718 4.120 -0.000 0.000 0.304 63 V C 0.971 177.072 176.094 0.012 0.000 1.073 63 V CA -0.367 61.944 62.300 0.018 0.000 1.074 63 V CB 1.028 32.863 31.823 0.021 0.000 1.161 63 V HN 0.572 nan 8.190 nan 0.000 0.460 64 N N 0.762 119.468 118.700 0.010 0.000 2.356 64 N HA -0.064 4.676 4.740 -0.000 0.000 0.252 64 N C 1.042 176.555 175.510 0.006 0.000 1.241 64 N CA 0.179 53.233 53.050 0.007 0.000 0.861 64 N CB 0.447 38.937 38.487 0.005 0.000 1.075 64 N HN 0.890 nan 8.380 nan 0.000 0.461 65 K N 3.052 123.454 120.400 0.004 0.000 2.211 65 K HA -0.188 4.132 4.320 -0.000 0.000 0.204 65 K C 1.485 178.086 176.600 0.001 0.000 1.047 65 K CA 1.483 57.771 56.287 0.002 0.000 0.935 65 K CB -0.103 32.397 32.500 0.000 0.000 0.728 65 K HN 0.708 nan 8.250 nan 0.000 0.452 66 A N 0.404 123.224 122.820 0.001 0.000 2.067 66 A HA 0.088 4.408 4.320 -0.000 0.000 0.217 66 A C 2.119 179.704 177.584 0.001 0.000 1.156 66 A CA 1.162 53.199 52.037 0.001 0.000 0.683 66 A CB -0.283 18.717 19.000 0.001 0.000 0.808 66 A HN 0.403 nan 8.150 nan 0.000 0.455 67 A N -0.624 122.198 122.820 0.003 0.000 2.014 67 A HA 0.137 4.456 4.320 -0.000 0.000 0.218 67 A C 2.071 179.658 177.584 0.005 0.000 1.163 67 A CA 1.505 53.545 52.037 0.005 0.000 0.652 67 A CB -0.444 18.561 19.000 0.008 0.000 0.808 67 A HN 0.293 nan 8.150 nan 0.000 0.449 68 V N -0.974 118.943 119.914 0.004 0.000 2.446 68 V HA -0.128 3.992 4.120 -0.000 0.000 0.244 68 V C 2.741 178.832 176.094 -0.005 0.000 1.039 68 V CA 2.016 64.316 62.300 0.000 0.000 1.045 68 V CB -0.322 31.500 31.823 -0.002 0.000 0.681 68 V HN 0.628 nan 8.190 nan 0.000 0.459 69 S N -0.347 115.351 115.700 -0.004 0.000 2.400 69 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 69 S C 2.230 176.827 174.600 -0.006 0.000 1.025 69 S CA 1.556 59.753 58.200 -0.006 0.000 0.993 69 S CB -0.338 62.859 63.200 -0.004 0.000 0.808 69 S HN 0.451 nan 8.310 nan 0.000 0.478 70 R N 0.222 120.719 120.500 -0.004 0.000 2.073 70 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 70 R C 2.393 178.689 176.300 -0.007 0.000 1.134 70 R CA 1.524 57.621 56.100 -0.004 0.000 0.952 70 R CB -0.295 30.003 30.300 -0.002 0.000 0.850 70 R HN 0.258 nan 8.270 nan 0.000 0.433 71 R N -0.244 120.252 120.500 -0.007 0.000 2.081 71 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 71 R C 2.249 178.538 176.300 -0.018 0.000 1.131 71 R CA 1.152 57.245 56.100 -0.011 0.000 0.960 71 R CB -0.767 29.528 30.300 -0.008 0.000 0.856 71 R HN 0.086 nan 8.270 nan 0.000 0.436 72 V N 0.914 120.818 119.914 -0.017 0.000 2.343 72 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 72 V C 2.006 178.090 176.094 -0.016 0.000 1.051 72 V CA 1.729 64.017 62.300 -0.019 0.000 1.036 72 V CB -0.353 31.460 31.823 -0.016 0.000 0.654 72 V HN 0.301 nan 8.190 nan 0.000 0.451 73 K N -0.064 120.329 120.400 -0.012 0.000 2.057 73 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 73 K C 2.262 178.855 176.600 -0.011 0.000 1.049 73 K CA 1.348 57.629 56.287 -0.010 0.000 0.931 73 K CB -0.190 32.306 32.500 -0.007 0.000 0.714 73 K HN 0.388 nan 8.250 nan 0.000 0.440 74 K N 0.737 121.129 120.400 -0.013 0.000 2.147 74 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 74 K C 2.027 178.615 176.600 -0.019 0.000 1.049 74 K CA 0.931 57.209 56.287 -0.015 0.000 0.936 74 K CB -0.048 32.442 32.500 -0.016 0.000 0.722 74 K HN 0.105 nan 8.250 nan 0.000 0.446 75 L N 0.658 121.865 121.223 -0.026 0.000 2.201 75 L HA -0.151 4.188 4.340 -0.000 0.000 0.212 75 L C 2.146 179.003 176.870 -0.021 0.000 1.105 75 L CA 0.776 55.596 54.840 -0.034 0.000 0.775 75 L CB -0.179 41.854 42.059 -0.043 0.000 0.913 75 L HN 0.169 nan 8.230 nan 0.000 0.440 76 L N -0.508 120.706 121.223 -0.014 0.000 2.095 76 L HA -0.159 4.181 4.340 -0.000 0.000 0.204 76 L C 2.447 179.315 176.870 -0.005 0.000 1.080 76 L CA 0.968 55.803 54.840 -0.008 0.000 0.759 76 L CB -0.555 41.499 42.059 -0.007 0.000 0.914 76 L HN 0.364 nan 8.230 nan 0.000 0.439 77 N N 0.728 119.425 118.700 -0.006 0.000 2.223 77 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 77 N C 1.502 177.011 175.510 -0.001 0.000 1.016 77 N CA 1.376 54.424 53.050 -0.004 0.000 0.863 77 N CB 0.225 38.709 38.487 -0.005 0.000 0.983 77 N HN 0.311 nan 8.380 nan 0.000 0.429 78 A N 0.378 123.197 122.820 -0.002 0.000 2.275 78 A HA 0.108 4.427 4.320 -0.000 0.000 0.212 78 A C 0.492 178.085 177.584 0.015 0.000 1.201 78 A CA 0.052 52.093 52.037 0.006 0.000 0.843 78 A CB -0.074 18.927 19.000 0.003 0.000 0.873 78 A HN 0.441 nan 8.150 nan 0.000 0.492 79 E N -1.455 118.750 120.200 0.009 0.000 2.722 79 E HA -0.224 4.126 4.350 -0.000 0.000 0.265 79 E C 0.256 176.869 176.600 0.022 0.000 1.081 79 E CA 0.750 57.158 56.400 0.014 0.000 0.781 79 E CB -1.935 27.776 29.700 0.019 0.000 1.372 79 E HN 0.700 nan 8.360 nan 0.000 0.423 80 L N -0.241 120.987 121.223 0.009 0.000 2.592 80 L HA 0.180 4.519 4.340 -0.000 0.000 0.227 80 L C 0.583 177.447 176.870 -0.009 0.000 1.127 80 L CA 0.195 55.035 54.840 0.000 0.000 0.884 80 L CB 0.667 42.694 42.059 -0.053 0.000 1.065 80 L HN -0.071 nan 8.230 nan 0.000 0.457 81 V N 0.146 120.056 119.914 -0.007 0.000 3.048 81 V HA 0.324 4.444 4.120 -0.000 0.000 0.303 81 V C -1.129 174.964 176.094 -0.003 0.000 1.214 81 V CA -0.822 61.474 62.300 -0.008 0.000 0.984 81 V CB 2.859 34.671 31.823 -0.019 0.000 1.054 81 V HN 0.235 nan 8.190 nan 0.000 0.430 82 K N 4.332 124.732 120.400 -0.001 0.000 2.395 82 K HA 0.844 5.164 4.320 -0.000 0.000 0.247 82 K C -1.498 175.101 176.600 -0.002 0.000 0.973 82 K CA -0.876 55.411 56.287 0.000 0.000 0.828 82 K CB 2.558 35.061 32.500 0.004 0.000 1.272 82 K HN 0.444 nan 8.250 nan 0.000 0.439 83 L N 1.418 122.641 121.223 -0.001 0.000 2.387 83 L HA 0.328 4.668 4.340 -0.000 0.000 0.266 83 L C 0.593 177.463 176.870 -0.001 0.000 1.059 83 L CA -0.383 54.456 54.840 -0.002 0.000 0.801 83 L CB 1.009 43.067 42.059 -0.002 0.000 1.223 83 L HN 0.967 nan 8.230 nan 0.000 0.456 96 I N 4.445 125.013 120.570 -0.004 0.000 2.337 96 I HA 0.227 4.397 4.170 -0.000 0.000 0.291 96 I C 0.075 176.189 176.117 -0.005 0.000 1.046 96 I CA -1.044 60.254 61.300 -0.004 0.000 1.324 96 I CB 0.590 38.589 38.000 -0.003 0.000 1.409 96 I HN 0.503 nan 8.210 nan 0.000 0.494 97 I N 7.363 127.928 120.570 -0.008 0.000 2.396 97 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 97 I C 0.090 176.202 176.117 -0.009 0.000 0.999 97 I CA -0.415 60.880 61.300 -0.010 0.000 1.310 97 I CB 0.918 38.909 38.000 -0.014 0.000 1.404 97 I HN 0.632 nan 8.210 nan 0.000 0.496 98 K N 5.667 126.063 120.400 -0.007 0.000 2.532 98 K HA 0.595 4.915 4.320 -0.000 0.000 0.265 98 K C -1.398 175.201 176.600 -0.002 0.000 0.948 98 K CA -0.899 55.386 56.287 -0.004 0.000 0.842 98 K CB 1.748 34.248 32.500 -0.001 0.000 1.392 98 K HN 0.377 nan 8.250 nan 0.000 0.436 99 L N 2.542 123.765 121.223 0.001 0.000 2.506 99 L HA 0.046 4.385 4.340 -0.000 0.000 0.281 99 L C 0.833 177.710 176.870 0.011 0.000 1.228 99 L CA 0.120 54.964 54.840 0.006 0.000 0.850 99 L CB 0.772 42.839 42.059 0.013 0.000 1.110 99 L HN 0.982 nan 8.230 nan 0.000 0.496 100 S N 1.081 116.791 115.700 0.016 0.000 2.647 100 S HA 0.269 4.739 4.470 -0.000 0.000 0.284 100 S C 0.817 175.436 174.600 0.032 0.000 1.134 100 S CA -0.808 57.404 58.200 0.021 0.000 1.027 100 S CB 0.783 63.997 63.200 0.022 0.000 1.180 100 S HN 0.582 nan 8.310 nan 0.000 0.521 101 N N 0.714 119.435 118.700 0.036 0.000 2.244 101 N HA 0.001 4.741 4.740 -0.000 0.000 0.183 101 N C 1.472 177.024 175.510 0.069 0.000 1.016 101 N CA 0.750 53.827 53.050 0.044 0.000 0.866 101 N CB -0.357 38.153 38.487 0.038 0.000 0.980 101 N HN 0.460 nan 8.380 nan 0.000 0.430 102 K N 0.604 121.053 120.400 0.081 0.000 2.097 102 K HA 0.023 4.343 4.320 -0.000 0.000 0.205 102 K C 1.887 178.572 176.600 0.141 0.000 1.050 102 K CA 0.803 57.173 56.287 0.138 0.000 0.938 102 K CB -0.535 32.045 32.500 0.134 0.000 0.718 102 K HN 0.200 nan 8.250 nan 0.000 0.442 103 G N 1.349 110.195 108.800 0.076 0.000 2.422 103 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 103 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 103 G C 1.570 176.517 174.900 0.077 0.000 1.140 103 G CA 0.491 45.621 45.100 0.051 0.000 0.775 103 G HN 0.282 nan 8.290 nan 0.000 0.545 104 K N 0.225 120.662 120.400 0.062 0.000 2.025 104 K HA -0.014 4.305 4.320 -0.000 0.000 0.207 104 K C 2.518 179.147 176.600 0.048 0.000 1.049 104 K CA 1.117 57.431 56.287 0.046 0.000 0.933 104 K CB -0.128 32.394 32.500 0.036 0.000 0.714 104 K HN 0.150 nan 8.250 nan 0.000 0.438 105 K N 0.047 120.496 120.400 0.081 0.000 2.032 105 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 105 K C 2.114 178.750 176.600 0.060 0.000 1.048 105 K CA 1.615 57.959 56.287 0.095 0.000 0.927 105 K CB -0.293 32.308 32.500 0.167 0.000 0.712 105 K HN 0.121 nan 8.250 nan 0.000 0.441 106 Y N 1.534 121.766 120.300 -0.113 0.000 2.053 106 Y HA -0.297 4.253 4.550 -0.000 0.000 0.277 106 Y C 1.826 177.605 175.900 -0.202 0.000 1.159 106 Y CA 1.578 59.450 58.100 -0.381 0.000 1.125 106 Y CB -0.222 37.852 38.460 -0.643 0.000 0.969 106 Y HN -0.012 nan 8.280 nan 0.000 0.492 107 I N 0.708 121.190 120.570 -0.146 0.000 2.335 107 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 107 I C 2.164 178.177 176.117 -0.173 0.000 1.129 107 I CA 1.607 62.804 61.300 -0.172 0.000 1.402 107 I CB -1.185 36.804 38.000 -0.020 0.000 1.069 107 I HN 0.345 nan 8.210 nan 0.000 0.424 108 K N 0.437 120.770 120.400 -0.112 0.000 2.097 108 K HA -0.187 4.133 4.320 -0.000 0.000 0.205 108 K C 2.020 178.556 176.600 -0.108 0.000 1.050 108 K CA 1.258 57.498 56.287 -0.078 0.000 0.938 108 K CB -0.068 32.412 32.500 -0.033 0.000 0.718 108 K HN 0.293 nan 8.250 nan 0.000 0.442 109 E N 0.346 120.451 120.200 -0.157 0.000 2.107 109 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 109 E C 2.048 178.517 176.600 -0.220 0.000 0.982 109 E CA 0.658 56.966 56.400 -0.154 0.000 0.809 109 E CB 0.147 29.774 29.700 -0.122 0.000 0.756 109 E HN 0.133 nan 8.360 nan 0.000 0.459 110 R N 0.993 121.267 120.500 -0.376 0.000 2.073 110 R HA -0.163 4.177 4.340 -0.000 0.000 0.234 110 R C 1.907 178.105 176.300 -0.169 0.000 1.134 110 R CA 1.593 57.489 56.100 -0.339 0.000 0.952 110 R CB 0.065 30.083 30.300 -0.470 0.000 0.850 110 R HN -0.002 nan 8.270 nan 0.000 0.433 111 K N -0.149 120.169 120.400 -0.137 0.000 2.026 111 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 111 K C 2.147 178.718 176.600 -0.047 0.000 1.048 111 K CA 1.341 57.585 56.287 -0.071 0.000 0.929 111 K CB -0.215 32.253 32.500 -0.053 0.000 0.713 111 K HN 0.200 nan 8.250 nan 0.000 0.439 112 A N 1.733 124.521 122.820 -0.053 0.000 1.884 112 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 112 A C 2.148 179.724 177.584 -0.014 0.000 1.197 112 A CA 1.694 53.715 52.037 -0.027 0.000 0.637 112 A CB -0.823 18.152 19.000 -0.041 0.000 0.827 112 A HN 0.210 nan 8.150 nan 0.000 0.450 113 I N -0.898 119.644 120.570 -0.047 0.000 2.076 113 I HA -0.310 3.860 4.170 -0.000 0.000 0.237 113 I C 2.753 178.875 176.117 0.009 0.000 1.059 113 I CA 1.614 62.893 61.300 -0.036 0.000 1.317 113 I CB -0.419 37.543 38.000 -0.062 0.000 1.037 113 I HN 0.291 nan 8.210 nan 0.000 0.398 114 M N 0.155 119.746 119.600 -0.014 0.000 2.144 114 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 114 M C 2.530 178.836 176.300 0.011 0.000 1.067 114 M CA 1.748 57.045 55.300 -0.005 0.000 1.095 114 M CB -1.367 31.221 32.600 -0.019 0.000 1.365 114 M HN 0.200 nan 8.290 nan 0.000 0.406 115 S N -0.909 114.801 115.700 0.016 0.000 2.355 115 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 115 S C 1.749 176.367 174.600 0.030 0.000 1.031 115 S CA 1.337 59.546 58.200 0.014 0.000 0.993 115 S CB -0.519 62.687 63.200 0.011 0.000 0.859 115 S HN 0.545 nan 8.310 nan 0.000 0.453 116 H N 2.164 121.212 119.070 -0.036 0.000 2.252 116 H HA -0.168 4.387 4.556 -0.000 0.000 0.292 116 H C 2.031 177.336 175.328 -0.038 0.000 1.082 116 H CA 2.392 58.419 56.048 -0.034 0.000 1.229 116 H CB -0.558 29.186 29.762 -0.030 0.000 1.353 116 H HN 0.468 nan 8.280 nan 0.000 0.488 117 I N -0.689 119.936 120.570 0.092 0.000 2.163 117 I HA -0.140 4.030 4.170 -0.000 0.000 0.243 117 I C 2.585 178.669 176.117 -0.056 0.000 1.085 117 I CA 1.954 63.262 61.300 0.013 0.000 1.347 117 I CB -1.018 37.007 38.000 0.042 0.000 1.044 117 I HN 0.327 nan 8.210 nan 0.000 0.408 118 A N 1.478 124.270 122.820 -0.047 0.000 1.902 118 A HA -0.202 4.117 4.320 -0.000 0.000 0.217 118 A C 2.550 180.056 177.584 -0.130 0.000 1.181 118 A CA 2.641 54.635 52.037 -0.072 0.000 0.623 118 A CB -1.379 17.595 19.000 -0.042 0.000 0.818 118 A HN 0.715 nan 8.150 nan 0.000 0.443 119 S N 0.148 115.773 115.700 -0.125 0.000 2.402 119 S HA -0.166 4.303 4.470 -0.000 0.000 0.229 119 S C 1.315 175.807 174.600 -0.179 0.000 1.021 119 S CA 1.557 59.668 58.200 -0.149 0.000 0.974 119 S CB -0.535 62.594 63.200 -0.119 0.000 0.800 119 S HN 0.516 nan 8.310 nan 0.000 0.484 120 D N 1.320 121.606 120.400 -0.190 0.000 2.123 120 D HA 0.057 4.697 4.640 -0.000 0.000 0.200 120 D C 1.837 178.045 176.300 -0.153 0.000 0.976 120 D CA 1.018 54.913 54.000 -0.174 0.000 0.831 120 D CB -0.327 40.360 40.800 -0.188 0.000 0.974 120 D HN 0.406 nan 8.370 nan 0.000 0.469 121 M N 0.155 119.661 119.600 -0.157 0.000 2.460 121 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 121 M C 0.710 176.814 176.300 -0.326 0.000 1.071 121 M CA 1.188 56.394 55.300 -0.156 0.000 1.096 121 M CB 0.149 32.689 32.600 -0.100 0.000 1.408 121 M HN 0.069 nan 8.290 nan 0.000 0.463 122 T N -3.800 110.463 114.554 -0.484 0.000 3.170 122 T HA 0.171 4.521 4.350 -0.000 0.000 0.288 122 T C 1.252 175.609 174.700 -0.572 0.000 0.992 122 T CA 0.232 61.706 62.100 -1.043 0.000 0.909 122 T CB -0.345 67.828 68.868 -1.159 0.000 1.133 122 T HN 0.397 nan 8.240 nan 0.000 0.530 123 S N 2.409 117.945 115.700 -0.273 0.000 2.493 123 S HA -0.151 4.319 4.470 -0.000 0.000 0.243 123 S C 1.434 176.013 174.600 -0.035 0.000 0.991 123 S CA 1.113 59.238 58.200 -0.125 0.000 0.957 123 S CB -0.504 62.640 63.200 -0.094 0.000 0.756 123 S HN 0.766 nan 8.310 nan 0.000 0.521 124 D N -0.913 119.497 120.400 0.017 0.000 2.398 124 D HA 0.113 4.753 4.640 -0.000 0.000 0.210 124 D C -0.238 176.224 176.300 0.270 0.000 1.094 124 D CA -0.558 53.516 54.000 0.124 0.000 0.839 124 D CB -0.450 40.424 40.800 0.123 0.000 0.963 124 D HN 0.258 nan 8.370 nan 0.000 0.506 125 F N 2.307 122.259 119.950 0.004 0.000 2.518 125 F HA 0.149 4.676 4.527 -0.000 0.000 0.359 125 F C 1.163 176.965 175.800 0.003 0.000 1.118 125 F CA -1.210 56.793 58.000 0.005 0.000 1.287 125 F CB 0.312 39.318 39.000 0.010 0.000 1.132 125 F HN -0.155 nan 8.300 nan 0.000 0.587 126 D N 1.721 122.203 120.400 0.136 0.000 2.352 126 D HA 0.013 4.653 4.640 -0.000 0.000 0.245 126 D C 1.026 177.368 176.300 0.070 0.000 1.224 126 D CA 0.098 54.139 54.000 0.069 0.000 0.879 126 D CB 0.895 41.705 40.800 0.016 0.000 1.057 126 D HN 0.558 nan 8.370 nan 0.000 0.491 127 S N 3.438 119.183 115.700 0.076 0.000 2.537 127 S HA -0.133 4.337 4.470 -0.000 0.000 0.240 127 S C 1.335 175.958 174.600 0.038 0.000 0.981 127 S CA 0.617 58.857 58.200 0.067 0.000 0.948 127 S CB 0.027 63.262 63.200 0.059 0.000 0.759 127 S HN 0.480 nan 8.310 nan 0.000 0.531 128 K N 0.654 121.068 120.400 0.023 0.000 2.137 128 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 128 K C 2.059 178.658 176.600 -0.001 0.000 1.052 128 K CA 0.802 57.095 56.287 0.010 0.000 0.961 128 K CB -0.077 32.426 32.500 0.005 0.000 0.741 128 K HN 0.218 nan 8.250 nan 0.000 0.452 129 E N 1.104 121.298 120.200 -0.010 0.000 2.072 129 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 129 E C 2.029 178.607 176.600 -0.036 0.000 0.982 129 E CA 0.738 57.117 56.400 -0.034 0.000 0.803 129 E CB 0.000 29.663 29.700 -0.061 0.000 0.755 129 E HN 0.159 nan 8.360 nan 0.000 0.453 130 I N 1.812 122.371 120.570 -0.019 0.000 2.286 130 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 130 I C 2.306 178.434 176.117 0.018 0.000 1.115 130 I CA 1.261 62.562 61.300 0.002 0.000 1.392 130 I CB -1.272 36.775 38.000 0.079 0.000 1.065 130 I HN 0.283 nan 8.210 nan 0.000 0.418 131 E N 0.566 120.779 120.200 0.020 0.000 2.268 131 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 131 E C 1.800 178.405 176.600 0.008 0.000 0.995 131 E CA 0.736 57.148 56.400 0.019 0.000 0.836 131 E CB -0.149 29.561 29.700 0.018 0.000 0.763 131 E HN 0.235 nan 8.360 nan 0.000 0.491 132 K N 0.881 121.280 120.400 -0.003 0.000 2.155 132 K HA 0.002 4.322 4.320 -0.000 0.000 0.203 132 K C 2.138 178.731 176.600 -0.010 0.000 1.052 132 K CA 0.656 56.937 56.287 -0.010 0.000 0.948 132 K CB -0.160 32.329 32.500 -0.018 0.000 0.728 132 K HN 0.118 nan 8.250 nan 0.000 0.448 133 V N 1.198 121.104 119.914 -0.013 0.000 2.379 133 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 133 V C 2.522 178.621 176.094 0.008 0.000 1.044 133 V CA 1.633 63.925 62.300 -0.013 0.000 1.036 133 V CB -0.393 31.413 31.823 -0.029 0.000 0.664 133 V HN 0.215 nan 8.190 nan 0.000 0.453 134 R N 0.703 121.216 120.500 0.021 0.000 2.083 134 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 134 R C 2.197 178.513 176.300 0.027 0.000 1.137 134 R CA 1.933 58.053 56.100 0.034 0.000 0.951 134 R CB -0.711 29.613 30.300 0.040 0.000 0.851 134 R HN 0.590 nan 8.270 nan 0.000 0.434 135 Q N -0.607 119.203 119.800 0.016 0.000 2.096 135 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 135 Q C 2.070 178.077 176.000 0.011 0.000 0.982 135 Q CA 1.949 57.757 55.803 0.009 0.000 0.850 135 Q CB -0.116 28.622 28.738 -0.000 0.000 0.901 135 Q HN 0.216 nan 8.270 nan 0.000 0.422 136 V N 0.852 120.771 119.914 0.008 0.000 2.515 136 V HA -0.221 3.898 4.120 -0.000 0.000 0.250 136 V C 2.018 178.126 176.094 0.023 0.000 1.058 136 V CA 1.380 63.685 62.300 0.009 0.000 1.064 136 V CB -0.340 31.481 31.823 -0.003 0.000 0.675 136 V HN 0.348 nan 8.190 nan 0.000 0.461 137 L N -0.741 120.499 121.223 0.028 0.000 2.240 137 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 137 L C 2.461 179.367 176.870 0.060 0.000 1.106 137 L CA 1.097 55.963 54.840 0.043 0.000 0.793 137 L CB -0.444 41.642 42.059 0.045 0.000 0.927 137 L HN 0.359 nan 8.230 nan 0.000 0.446 138 E N 0.450 120.684 120.200 0.056 0.000 2.107 138 E HA -0.150 4.199 4.350 -0.000 0.000 0.191 138 E C 2.291 178.949 176.600 0.097 0.000 0.982 138 E CA 1.002 57.444 56.400 0.070 0.000 0.809 138 E CB 0.040 29.769 29.700 0.048 0.000 0.756 138 E HN 0.488 nan 8.360 nan 0.000 0.459 139 I N 0.965 121.577 120.570 0.070 0.000 2.315 139 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 139 I C 2.308 178.514 176.117 0.149 0.000 1.117 139 I CA 0.956 62.310 61.300 0.090 0.000 1.404 139 I CB -0.169 37.853 38.000 0.036 0.000 1.071 139 I HN 0.087 nan 8.210 nan 0.000 0.419 140 I N 0.643 121.272 120.570 0.099 0.000 2.252 140 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 140 I C 2.249 178.426 176.117 0.099 0.000 1.102 140 I CA 1.497 62.849 61.300 0.087 0.000 1.385 140 I CB -0.391 37.640 38.000 0.051 0.000 1.064 140 I HN 0.231 nan 8.210 nan 0.000 0.414 141 D N 0.243 120.706 120.400 0.105 0.000 2.117 141 D HA -0.279 4.361 4.640 -0.000 0.000 0.197 141 D C 2.099 178.467 176.300 0.113 0.000 0.987 141 D CA 1.382 55.440 54.000 0.097 0.000 0.829 141 D CB -0.184 40.673 40.800 0.096 0.000 0.961 141 D HN 0.355 nan 8.370 nan 0.000 0.460 142 Y N 1.244 121.569 120.300 0.042 0.000 2.081 142 Y HA -0.211 4.339 4.550 -0.000 0.000 0.280 142 Y C 2.318 178.254 175.900 0.061 0.000 1.163 142 Y CA 2.074 60.200 58.100 0.043 0.000 1.135 142 Y CB -0.222 38.259 38.460 0.035 0.000 0.970 142 Y HN -0.115 nan 8.280 nan 0.000 0.498 143 R N -0.070 120.509 120.500 0.131 0.000 2.096 143 R HA -0.132 4.207 4.340 -0.000 0.000 0.235 143 R C 2.336 178.687 176.300 0.084 0.000 1.127 143 R CA 1.776 57.934 56.100 0.096 0.000 0.968 143 R CB -0.434 29.975 30.300 0.182 0.000 0.861 143 R HN 0.428 nan 8.270 nan 0.000 0.440 144 I N 1.000 121.601 120.570 0.052 0.000 2.142 144 I HA -0.331 3.838 4.170 -0.000 0.000 0.240 144 I C 2.370 178.508 176.117 0.035 0.000 1.078 144 I CA 1.538 62.863 61.300 0.042 0.000 1.343 144 I CB -0.309 37.707 38.000 0.027 0.000 1.046 144 I HN 0.246 nan 8.210 nan 0.000 0.405 145 Q N -0.002 119.784 119.800 -0.023 0.000 2.181 145 Q HA -0.189 4.150 4.340 -0.000 0.000 0.205 145 Q C 2.369 178.314 176.000 -0.091 0.000 0.980 145 Q CA 1.763 57.533 55.803 -0.056 0.000 0.862 145 Q CB -0.131 28.556 28.738 -0.085 0.000 0.905 145 Q HN 0.450 nan 8.270 nan 0.000 0.429 146 S N -0.347 115.261 115.700 -0.152 0.000 2.371 146 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 146 S C 1.555 176.112 174.600 -0.072 0.000 1.029 146 S CA 0.740 58.841 58.200 -0.166 0.000 0.978 146 S CB -0.239 62.804 63.200 -0.262 0.000 0.833 146 S HN 0.370 nan 8.310 nan 0.000 0.466 147 Y N 2.249 122.501 120.300 -0.080 0.000 2.181 147 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 147 Y C 2.970 178.846 175.900 -0.039 0.000 1.146 147 Y CA 1.418 59.491 58.100 -0.045 0.000 1.164 147 Y CB -0.996 37.447 38.460 -0.029 0.000 0.982 147 Y HN 0.192 nan 8.280 nan 0.000 0.515 148 T N -1.242 113.381 114.554 0.116 0.000 2.684 148 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 148 T C 2.236 176.943 174.700 0.012 0.000 1.036 148 T CA 1.622 63.754 62.100 0.054 0.000 1.148 148 T CB -0.643 68.245 68.868 0.033 0.000 0.863 148 T HN 0.363 nan 8.240 nan 0.000 0.436 149 S N 0.756 116.445 115.700 -0.018 0.000 2.372 149 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 149 S C 1.131 175.708 174.600 -0.038 0.000 1.044 149 S CA 1.285 59.462 58.200 -0.039 0.000 1.050 149 S CB -0.177 62.981 63.200 -0.070 0.000 0.901 149 S HN 0.502 nan 8.310 nan 0.000 0.447 150 K N -0.336 120.032 120.400 -0.053 0.000 2.760 150 K HA 0.408 4.728 4.320 -0.000 0.000 0.285 150 K C 0.241 176.825 176.600 -0.026 0.000 1.016 150 K CA -0.844 55.408 56.287 -0.058 0.000 1.087 150 K CB -0.052 32.381 32.500 -0.113 0.000 1.427 150 K HN 0.123 nan 8.250 nan 0.000 0.524 151 L N 0.000 121.207 121.223 -0.027 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 151 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502