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 3pru_1_B DATA FIRST_RESID 19 DATA SEQUENCE RPVELRPDFS LDDAKXVIRA VYRQVLGNDY IXDSERLKGA ESLLTNGSIS DATA SEQUENCE VREFVRTVAK SELYKKKFLY NNFQTRVIEL NYKHLLGRAP FSEDEVIFHL DATA SEQUENCE DLYENQGFDA DIDSYIDSVE YQENFGENIV PYYRFNXXXG LEHHHHH 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.196 176.300 -0.174 0.000 0.893 19 R CA 0.000 56.035 56.100 -0.109 0.000 0.921 19 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 20 P HA 0.138 nan 4.420 nan 0.000 0.276 20 P C -0.132 177.111 177.300 -0.095 0.000 1.243 20 P CA -0.251 62.674 63.100 -0.292 0.000 0.768 20 P CB 1.260 32.692 31.700 -0.448 0.000 0.856 21 V N 3.615 123.507 119.914 -0.037 0.000 2.432 21 V HA 0.235 4.343 4.120 -0.021 0.000 0.271 21 V C 0.642 176.731 176.094 -0.008 0.000 1.046 21 V CA -0.167 62.121 62.300 -0.021 0.000 0.945 21 V CB 0.531 32.342 31.823 -0.019 0.000 0.992 21 V HN 0.687 nan 8.190 nan 0.000 0.471 22 E N 4.064 124.258 120.200 -0.009 0.000 2.256 22 E HA 0.582 4.920 4.350 -0.021 0.000 0.267 22 E C -1.491 175.093 176.600 -0.026 0.000 0.892 22 E CA -1.009 55.389 56.400 -0.002 0.000 0.775 22 E CB 2.091 31.804 29.700 0.020 0.000 1.207 22 E HN 0.551 nan 8.360 nan 0.000 0.420 23 L N 5.204 126.395 121.223 -0.054 0.000 2.272 23 L HA 0.326 4.653 4.340 -0.021 0.000 0.284 23 L C -0.261 176.598 176.870 -0.018 0.000 1.045 23 L CA -0.523 54.255 54.840 -0.103 0.000 0.842 23 L CB 0.205 42.094 42.059 -0.284 0.000 1.224 23 L HN 0.487 nan 8.230 nan 0.000 0.430 24 R N 4.461 124.996 120.500 0.058 0.000 2.784 24 R HA 0.290 4.618 4.340 -0.021 0.000 0.266 24 R C -2.507 173.890 176.300 0.162 0.000 1.044 24 R CA -1.688 54.468 56.100 0.095 0.000 1.151 24 R CB -1.121 29.234 30.300 0.091 0.000 1.037 24 R HN 0.375 nan 8.270 nan 0.000 0.478 25 P HA 0.127 nan 4.420 nan 0.000 0.280 25 P C -0.398 176.977 177.300 0.125 0.000 1.244 25 P CA 0.090 63.278 63.100 0.148 0.000 0.784 25 P CB 0.422 32.174 31.700 0.087 0.000 0.913 26 D N 1.060 121.527 120.400 0.113 0.000 2.988 26 D HA -0.155 4.473 4.640 -0.021 0.000 0.221 26 D C -0.477 175.796 176.300 -0.045 0.000 1.122 26 D CA 0.352 54.334 54.000 -0.030 0.000 0.821 26 D CB -1.920 38.868 40.800 -0.021 0.000 1.098 26 D HN 0.317 nan 8.370 nan 0.000 0.433 27 F N -0.299 119.644 119.950 -0.012 0.000 2.532 27 F HA 0.505 5.019 4.527 -0.021 0.000 0.323 27 F C 1.230 177.019 175.800 -0.019 0.000 1.234 27 F CA -0.131 57.859 58.000 -0.017 0.000 1.323 27 F CB 0.224 39.209 39.000 -0.025 0.000 1.183 27 F HN 0.072 nan 8.300 nan 0.000 0.589 28 S N 1.373 117.134 115.700 0.102 0.000 2.766 28 S HA 0.408 4.866 4.470 -0.021 0.000 0.307 28 S C 0.539 175.219 174.600 0.132 0.000 1.121 28 S CA -0.536 57.663 58.200 -0.002 0.000 0.980 28 S CB 1.367 64.576 63.200 0.015 0.000 1.159 28 S HN 0.911 nan 8.310 nan 0.000 0.546 29 L N 1.060 122.315 121.223 0.054 0.000 2.013 29 L HA -0.068 4.259 4.340 -0.021 0.000 0.212 29 L C 1.698 178.615 176.870 0.078 0.000 1.073 29 L CA 2.183 57.069 54.840 0.076 0.000 0.753 29 L CB -1.409 40.668 42.059 0.030 0.000 0.890 29 L HN 0.776 nan 8.230 nan 0.000 0.432 30 D N -0.493 119.941 120.400 0.056 0.000 2.178 30 D HA -0.157 4.470 4.640 -0.021 0.000 0.202 30 D C 1.743 178.069 176.300 0.044 0.000 0.974 30 D CA 1.162 55.187 54.000 0.042 0.000 0.841 30 D CB -0.170 40.648 40.800 0.030 0.000 0.953 30 D HN 0.450 nan 8.370 nan 0.000 0.478 31 D N 1.081 121.529 120.400 0.079 0.000 2.092 31 D HA -0.141 4.486 4.640 -0.021 0.000 0.193 31 D C 2.089 178.390 176.300 0.002 0.000 0.994 31 D CA 1.350 55.391 54.000 0.069 0.000 0.828 31 D CB -0.278 40.617 40.800 0.158 0.000 0.963 31 D HN 0.138 nan 8.370 nan 0.000 0.450 32 A N 1.402 124.243 122.820 0.035 0.000 1.908 32 A HA -0.171 4.136 4.320 -0.021 0.000 0.218 32 A C 1.418 178.924 177.584 -0.129 0.000 1.181 32 A CA 1.086 53.055 52.037 -0.112 0.000 0.627 32 A CB -0.307 18.684 19.000 -0.014 0.000 0.818 32 A HN 0.156 nan 8.150 nan 0.000 0.445 36 I N 0.771 121.188 120.570 -0.256 0.000 2.179 36 I HA -0.213 3.944 4.170 -0.021 0.000 0.242 36 I C 2.644 178.632 176.117 -0.215 0.000 1.088 36 I CA 2.052 63.143 61.300 -0.348 0.000 1.357 36 I CB -0.309 37.453 38.000 -0.396 0.000 1.051 36 I HN 0.254 nan 8.210 nan 0.000 0.409 37 R N 0.560 121.029 120.500 -0.052 0.000 2.096 37 R HA -0.218 4.109 4.340 -0.021 0.000 0.240 37 R C 2.387 178.723 176.300 0.061 0.000 1.139 37 R CA 1.747 57.890 56.100 0.072 0.000 0.952 37 R CB -0.574 29.772 30.300 0.076 0.000 0.854 37 R HN 0.412 nan 8.270 nan 0.000 0.436 38 A N 0.349 123.174 122.820 0.009 0.000 1.972 38 A HA -0.095 4.212 4.320 -0.021 0.000 0.219 38 A C 2.309 179.904 177.584 0.019 0.000 1.169 38 A CA 1.273 53.319 52.037 0.015 0.000 0.635 38 A CB -0.279 18.718 19.000 -0.006 0.000 0.810 38 A HN 0.135 nan 8.150 nan 0.000 0.446 39 V N -1.503 118.411 119.914 0.000 0.000 2.379 39 V HA -0.197 3.911 4.120 -0.021 0.000 0.245 39 V C 2.315 178.446 176.094 0.062 0.000 1.044 39 V CA 1.499 63.809 62.300 0.018 0.000 1.036 39 V CB -1.034 30.851 31.823 0.103 0.000 0.664 39 V HN 0.616 nan 8.190 nan 0.000 0.453 40 Y N 0.538 120.894 120.300 0.094 0.000 2.315 40 Y HA -0.168 4.369 4.550 -0.022 0.000 0.288 40 Y C 2.647 178.557 175.900 0.017 0.000 1.154 40 Y CA 1.377 59.503 58.100 0.044 0.000 1.229 40 Y CB -0.605 37.886 38.460 0.052 0.000 0.980 40 Y HN 0.152 nan 8.280 nan 0.000 0.540 41 R N 0.095 120.702 120.500 0.177 0.000 2.055 41 R HA -0.179 4.148 4.340 -0.021 0.000 0.226 41 R C 2.229 178.563 176.300 0.058 0.000 1.135 41 R CA 1.561 57.723 56.100 0.105 0.000 0.959 41 R CB -0.127 30.224 30.300 0.086 0.000 0.854 41 R HN 0.293 nan 8.270 nan 0.000 0.431 42 Q N 0.082 119.904 119.800 0.036 0.000 2.049 42 Q HA -0.060 4.267 4.340 -0.021 0.000 0.198 42 Q C 1.780 177.753 176.000 -0.045 0.000 0.971 42 Q CA 1.913 57.722 55.803 0.009 0.000 0.833 42 Q CB 0.079 28.807 28.738 -0.018 0.000 0.896 42 Q HN 0.224 nan 8.270 nan 0.000 0.434 43 V N -0.188 119.673 119.914 -0.089 0.000 2.825 43 V HA 0.034 4.141 4.120 -0.021 0.000 0.246 43 V C 1.963 177.848 176.094 -0.348 0.000 1.068 43 V CA 0.899 63.071 62.300 -0.214 0.000 1.088 43 V CB -0.052 31.736 31.823 -0.059 0.000 0.733 43 V HN 0.333 nan 8.190 nan 0.000 0.468 44 L N 0.014 121.194 121.223 -0.073 0.000 2.609 44 L HA 0.378 4.705 4.340 -0.021 0.000 0.230 44 L C 1.587 178.526 176.870 0.116 0.000 1.087 44 L CA 0.879 55.757 54.840 0.063 0.000 0.874 44 L CB 0.274 42.397 42.059 0.107 0.000 1.114 44 L HN 0.551 nan 8.230 nan 0.000 0.488 45 G N 1.313 110.151 108.800 0.062 0.000 2.225 45 G HA2 -0.286 3.661 3.960 -0.021 0.000 0.264 45 G HA3 -0.286 3.661 3.960 -0.021 0.000 0.264 45 G C -0.321 174.619 174.900 0.067 0.000 1.060 45 G CA 0.211 45.374 45.100 0.106 0.000 0.833 45 G HN 0.431 nan 8.290 nan 0.000 0.498 46 N N -0.135 118.598 118.700 0.054 0.000 2.314 46 N HA 0.526 5.254 4.740 -0.021 0.000 0.294 46 N C 0.293 175.849 175.510 0.076 0.000 1.029 46 N CA -0.824 52.241 53.050 0.026 0.000 0.845 46 N CB 1.542 39.986 38.487 -0.072 0.000 1.321 46 N HN -0.009 nan 8.380 nan 0.000 0.481 47 D N 0.231 120.684 120.400 0.088 0.000 2.346 47 D HA -0.008 4.619 4.640 -0.021 0.000 0.206 47 D C -0.615 175.797 176.300 0.185 0.000 1.001 47 D CA 0.954 55.026 54.000 0.120 0.000 0.871 47 D CB 0.426 41.284 40.800 0.097 0.000 0.943 47 D HN 0.455 nan 8.370 nan 0.000 0.518 48 Y N 0.202 120.500 120.300 -0.003 0.000 2.513 48 Y HA 0.467 5.004 4.550 -0.022 0.000 0.340 48 Y C -1.472 174.379 175.900 -0.080 0.000 1.055 48 Y CA -0.880 57.206 58.100 -0.024 0.000 1.020 48 Y CB 1.215 39.666 38.460 -0.016 0.000 1.301 48 Y HN -0.318 nan 8.280 nan 0.000 0.453 52 S N 0.396 116.069 115.700 -0.045 0.000 2.447 52 S HA -0.088 4.370 4.470 -0.021 0.000 0.233 52 S C 1.277 175.845 174.600 -0.054 0.000 1.006 52 S CA 0.975 59.153 58.200 -0.036 0.000 0.957 52 S CB -0.013 63.172 63.200 -0.025 0.000 0.773 52 S HN 0.104 nan 8.310 nan 0.000 0.507 53 E N 0.787 120.929 120.200 -0.097 0.000 2.476 53 E HA 0.236 4.573 4.350 -0.021 0.000 0.199 53 E C 0.323 176.844 176.600 -0.131 0.000 1.021 53 E CA -0.025 56.306 56.400 -0.115 0.000 0.907 53 E CB 0.081 29.689 29.700 -0.153 0.000 0.974 53 E HN 0.581 nan 8.360 nan 0.000 0.489 54 R N 0.859 121.284 120.500 -0.125 0.000 2.594 54 R HA 0.226 4.553 4.340 -0.021 0.000 0.272 54 R C 0.533 176.857 176.300 0.041 0.000 1.074 54 R CA -0.166 55.882 56.100 -0.088 0.000 1.105 54 R CB 0.621 30.900 30.300 -0.036 0.000 1.008 54 R HN -0.016 nan 8.270 nan 0.000 0.472 55 L N 4.722 126.039 121.223 0.157 0.000 2.511 55 L HA 0.006 4.333 4.340 -0.021 0.000 0.239 55 L C 1.310 178.298 176.870 0.197 0.000 1.400 55 L CA -0.047 54.898 54.840 0.175 0.000 1.226 55 L CB -0.379 41.804 42.059 0.207 0.000 1.475 55 L HN 0.464 nan 8.230 nan 0.000 0.428 56 K N 1.330 121.809 120.400 0.132 0.000 2.089 56 K HA -0.193 4.115 4.320 -0.021 0.000 0.210 56 K C 2.002 178.665 176.600 0.105 0.000 1.048 56 K CA 1.537 57.890 56.287 0.111 0.000 0.926 56 K CB -0.438 32.104 32.500 0.070 0.000 0.714 56 K HN 0.634 nan 8.250 nan 0.000 0.448 57 G N 1.244 110.103 108.800 0.097 0.000 2.453 57 G HA2 -0.239 3.708 3.960 -0.021 0.000 0.215 57 G HA3 -0.239 3.708 3.960 -0.021 0.000 0.215 57 G C 1.769 176.736 174.900 0.112 0.000 1.201 57 G CA 1.487 46.638 45.100 0.085 0.000 0.784 57 G HN 0.398 nan 8.290 nan 0.000 0.545 58 A N 1.001 123.918 122.820 0.162 0.000 1.883 58 A HA -0.102 4.205 4.320 -0.021 0.000 0.217 58 A C 2.153 179.905 177.584 0.279 0.000 1.186 58 A CA 2.125 54.314 52.037 0.253 0.000 0.624 58 A CB -0.616 18.556 19.000 0.288 0.000 0.822 58 A HN 0.490 nan 8.150 nan 0.000 0.444 59 E N -0.291 120.068 120.200 0.266 0.000 2.114 59 E HA -0.187 4.151 4.350 -0.021 0.000 0.199 59 E C 2.274 178.845 176.600 -0.048 0.000 1.008 59 E CA 1.496 57.890 56.400 -0.010 0.000 0.810 59 E CB -0.244 29.487 29.700 0.051 0.000 0.739 59 E HN 0.566 nan 8.360 nan 0.000 0.456 60 S N 0.537 116.254 115.700 0.028 0.000 2.402 60 S HA -0.063 4.394 4.470 -0.021 0.000 0.229 60 S C 1.964 176.578 174.600 0.023 0.000 1.021 60 S CA 0.599 58.814 58.200 0.024 0.000 0.974 60 S CB -0.058 63.166 63.200 0.039 0.000 0.800 60 S HN 0.167 nan 8.310 nan 0.000 0.484 61 L N 0.588 121.832 121.223 0.035 0.000 2.056 61 L HA -0.087 4.240 4.340 -0.021 0.000 0.207 61 L C 2.342 179.216 176.870 0.007 0.000 1.078 61 L CA 0.797 55.660 54.840 0.039 0.000 0.749 61 L CB -0.478 41.620 42.059 0.064 0.000 0.901 61 L HN 0.290 nan 8.230 nan 0.000 0.433 62 L N -0.503 120.676 121.223 -0.073 0.000 2.017 62 L HA -0.197 4.130 4.340 -0.021 0.000 0.208 62 L C 2.468 179.253 176.870 -0.143 0.000 1.073 62 L CA 2.091 56.813 54.840 -0.198 0.000 0.745 62 L CB -0.648 41.102 42.059 -0.515 0.000 0.894 62 L HN 0.162 nan 8.230 nan 0.000 0.432 63 T N -0.344 114.168 114.554 -0.070 0.000 2.833 63 T HA -0.133 4.204 4.350 -0.021 0.000 0.269 63 T C 1.679 176.533 174.700 0.257 0.000 1.054 63 T CA 1.397 63.569 62.100 0.120 0.000 1.135 63 T CB -0.460 68.444 68.868 0.061 0.000 0.869 63 T HN 0.314 nan 8.240 nan 0.000 0.466 64 N N 0.744 119.527 118.700 0.140 0.000 2.272 64 N HA -0.000 4.727 4.740 -0.021 0.000 0.185 64 N C 1.484 177.100 175.510 0.176 0.000 1.014 64 N CA 1.121 54.242 53.050 0.118 0.000 0.870 64 N CB -0.570 37.959 38.487 0.071 0.000 0.975 64 N HN 0.579 nan 8.380 nan 0.000 0.433 65 G N -1.188 107.782 108.800 0.283 0.000 2.160 65 G HA2 -0.287 3.660 3.960 -0.021 0.000 0.251 65 G HA3 -0.287 3.660 3.960 -0.021 0.000 0.251 65 G C 0.856 175.827 174.900 0.119 0.000 1.008 65 G CA 0.784 46.040 45.100 0.259 0.000 0.724 65 G HN 0.389 nan 8.290 nan 0.000 0.514 66 S N -0.728 115.020 115.700 0.080 0.000 2.478 66 S HA 0.389 4.846 4.470 -0.021 0.000 0.222 66 S C 1.072 175.699 174.600 0.044 0.000 1.008 66 S CA 0.942 59.175 58.200 0.055 0.000 0.928 66 S CB 0.147 63.375 63.200 0.047 0.000 0.781 66 S HN 1.229 nan 8.310 nan 0.000 0.518 67 I N -0.490 120.101 120.570 0.036 0.000 2.730 67 I HA 0.674 4.831 4.170 -0.021 0.000 0.298 67 I C -0.207 175.912 176.117 0.002 0.000 1.089 67 I CA -1.133 60.185 61.300 0.030 0.000 1.041 67 I CB 2.161 40.193 38.000 0.054 0.000 1.235 67 I HN -0.001 nan 8.210 nan 0.000 0.423 68 S N 3.366 119.072 115.700 0.011 0.000 2.624 68 S HA 0.289 4.746 4.470 -0.021 0.000 0.263 68 S C 1.078 175.679 174.600 0.001 0.000 1.287 68 S CA -0.536 57.660 58.200 -0.006 0.000 0.990 68 S CB 1.684 64.896 63.200 0.019 0.000 0.950 68 S HN 0.581 nan 8.310 nan 0.000 0.561 69 V N 1.419 121.322 119.914 -0.019 0.000 2.392 69 V HA -0.161 3.946 4.120 -0.021 0.000 0.249 69 V C 2.907 179.062 176.094 0.101 0.000 1.059 69 V CA 2.228 64.541 62.300 0.022 0.000 1.051 69 V CB -1.131 30.688 31.823 -0.006 0.000 0.658 69 V HN 0.889 nan 8.190 nan 0.000 0.455 70 R N -0.239 120.317 120.500 0.094 0.000 2.073 70 R HA -0.170 4.158 4.340 -0.021 0.000 0.234 70 R C 2.439 178.738 176.300 -0.001 0.000 1.134 70 R CA 1.571 57.715 56.100 0.074 0.000 0.952 70 R CB -0.147 30.189 30.300 0.060 0.000 0.850 70 R HN 0.475 nan 8.270 nan 0.000 0.433 71 E N -0.016 120.195 120.200 0.018 0.000 2.077 71 E HA -0.214 4.123 4.350 -0.021 0.000 0.193 71 E C 1.670 178.292 176.600 0.037 0.000 0.989 71 E CA 0.989 57.394 56.400 0.008 0.000 0.800 71 E CB -0.419 29.296 29.700 0.024 0.000 0.746 71 E HN 0.283 nan 8.360 nan 0.000 0.452 72 F N 1.339 121.249 119.950 -0.067 0.000 2.126 72 F HA -0.220 4.294 4.527 -0.022 0.000 0.299 72 F C 2.263 178.016 175.800 -0.078 0.000 1.096 72 F CA 0.982 58.936 58.000 -0.077 0.000 1.255 72 F CB -0.293 38.642 39.000 -0.108 0.000 0.997 72 F HN -0.192 nan 8.300 nan 0.000 0.479 73 V N 0.990 120.864 119.914 -0.067 0.000 2.343 73 V HA -0.318 3.789 4.120 -0.021 0.000 0.247 73 V C 2.626 178.591 176.094 -0.215 0.000 1.051 73 V CA 2.289 64.500 62.300 -0.148 0.000 1.036 73 V CB -0.785 31.033 31.823 -0.009 0.000 0.654 73 V HN 0.343 nan 8.190 nan 0.000 0.451 74 R N -0.332 120.062 120.500 -0.177 0.000 2.091 74 R HA -0.182 4.146 4.340 -0.021 0.000 0.238 74 R C 2.300 178.492 176.300 -0.180 0.000 1.136 74 R CA 2.204 58.194 56.100 -0.182 0.000 0.959 74 R CB -0.475 29.736 30.300 -0.147 0.000 0.856 74 R HN 0.518 nan 8.270 nan 0.000 0.437 75 T N 0.504 114.943 114.554 -0.193 0.000 2.701 75 T HA -0.077 4.261 4.350 -0.021 0.000 0.263 75 T C 1.865 176.435 174.700 -0.217 0.000 1.040 75 T CA 1.459 63.454 62.100 -0.175 0.000 1.147 75 T CB -0.159 68.614 68.868 -0.158 0.000 0.865 75 T HN 0.055 nan 8.240 nan 0.000 0.426 76 V N 1.984 121.671 119.914 -0.377 0.000 2.282 76 V HA -0.249 3.858 4.120 -0.021 0.000 0.249 76 V C 2.865 178.875 176.094 -0.141 0.000 1.057 76 V CA 1.929 64.069 62.300 -0.266 0.000 1.032 76 V CB -1.222 30.385 31.823 -0.358 0.000 0.645 76 V HN 0.550 nan 8.190 nan 0.000 0.447 77 A N -0.643 122.018 122.820 -0.266 0.000 2.015 77 A HA -0.178 4.129 4.320 -0.021 0.000 0.219 77 A C 2.231 179.623 177.584 -0.319 0.000 1.163 77 A CA 1.666 53.379 52.037 -0.540 0.000 0.646 77 A CB -0.326 18.339 19.000 -0.559 0.000 0.806 77 A HN 0.594 nan 8.150 nan 0.000 0.448 78 K N 0.721 121.064 120.400 -0.095 0.000 2.379 78 K HA 0.054 4.361 4.320 -0.021 0.000 0.194 78 K C 0.946 177.600 176.600 0.091 0.000 1.031 78 K CA 0.473 56.816 56.287 0.094 0.000 1.037 78 K CB 0.077 32.611 32.500 0.055 0.000 0.824 78 K HN 0.579 nan 8.250 nan 0.000 0.516 79 S N 0.933 116.654 115.700 0.036 0.000 2.572 79 S HA -0.044 4.414 4.470 -0.021 0.000 0.267 79 S C 1.076 175.695 174.600 0.032 0.000 1.361 79 S CA -0.319 57.900 58.200 0.031 0.000 1.009 79 S CB 0.997 64.207 63.200 0.015 0.000 0.888 79 S HN 0.052 nan 8.310 nan 0.000 0.553 80 E N 0.074 120.276 120.200 0.003 0.000 2.204 80 E HA 0.023 4.361 4.350 -0.021 0.000 0.194 80 E C 1.614 178.161 176.600 -0.089 0.000 0.989 80 E CA 0.530 56.912 56.400 -0.029 0.000 0.824 80 E CB -0.392 29.309 29.700 0.002 0.000 0.756 80 E HN 0.602 nan 8.360 nan 0.000 0.477 81 L N -0.397 120.790 121.223 -0.060 0.000 2.012 81 L HA -0.179 4.148 4.340 -0.021 0.000 0.210 81 L C 2.064 178.865 176.870 -0.115 0.000 1.073 81 L CA 1.701 56.480 54.840 -0.102 0.000 0.748 81 L CB -1.116 40.900 42.059 -0.072 0.000 0.891 81 L HN 0.286 nan 8.230 nan 0.000 0.431 82 Y N 0.271 120.503 120.300 -0.112 0.000 2.184 82 Y HA -0.204 4.333 4.550 -0.022 0.000 0.290 82 Y C 2.472 178.296 175.900 -0.127 0.000 1.129 82 Y CA 1.616 59.717 58.100 0.000 0.000 1.144 82 Y CB -0.015 38.512 38.460 0.111 0.000 0.995 82 Y HN 0.107 nan 8.280 nan 0.000 0.513 83 K N 0.160 120.504 120.400 -0.094 0.000 2.026 83 K HA -0.214 4.093 4.320 -0.021 0.000 0.208 83 K C 2.192 178.105 176.600 -1.145 0.000 1.048 83 K CA 1.689 57.641 56.287 -0.557 0.000 0.929 83 K CB -0.217 31.934 32.500 -0.581 0.000 0.713 83 K HN 0.180 nan 8.250 nan 0.000 0.439 84 K N 1.393 121.210 120.400 -0.972 0.000 2.152 84 K HA -0.193 4.114 4.320 -0.021 0.000 0.206 84 K C 2.094 178.344 176.600 -0.584 0.000 1.048 84 K CA 1.437 57.219 56.287 -0.842 0.000 0.933 84 K CB 0.102 32.408 32.500 -0.324 0.000 0.721 84 K HN 0.012 nan 8.250 nan 0.000 0.447 85 K N -0.810 119.208 120.400 -0.638 0.000 2.029 85 K HA -0.032 4.276 4.320 -0.021 0.000 0.205 85 K C 1.643 177.758 176.600 -0.808 0.000 1.042 85 K CA 1.130 56.918 56.287 -0.832 0.000 0.949 85 K CB 0.071 31.779 32.500 -1.320 0.000 0.740 85 K HN 0.006 nan 8.250 nan 0.000 0.442 86 F N -0.107 119.627 119.950 -0.360 0.000 2.582 86 F HA 0.095 4.609 4.527 -0.021 0.000 0.290 86 F C 1.734 177.448 175.800 -0.143 0.000 1.115 86 F CA -0.125 57.718 58.000 -0.261 0.000 1.445 86 F CB -0.151 38.626 39.000 -0.373 0.000 1.126 86 F HN 0.026 nan 8.300 nan 0.000 0.574 87 L N -0.831 120.371 121.223 -0.036 0.000 2.130 87 L HA -0.021 4.307 4.340 -0.021 0.000 0.200 87 L C 1.993 178.935 176.870 0.120 0.000 1.075 87 L CA 1.808 56.668 54.840 0.033 0.000 0.768 87 L CB -1.110 40.881 42.059 -0.114 0.000 0.933 87 L HN 0.032 nan 8.230 nan 0.000 0.451 88 Y N 0.038 120.300 120.300 -0.064 0.000 2.569 88 Y HA -0.073 4.465 4.550 -0.020 0.000 0.293 88 Y C 1.799 177.655 175.900 -0.073 0.000 1.144 88 Y CA 0.862 58.925 58.100 -0.062 0.000 1.321 88 Y CB -1.283 37.128 38.460 -0.082 0.000 0.982 88 Y HN 0.482 nan 8.280 nan 0.000 0.558 89 N N -0.921 117.805 118.700 0.044 0.000 2.171 89 N HA 0.047 4.775 4.740 -0.021 0.000 0.212 89 N C -0.345 175.083 175.510 -0.135 0.000 1.184 89 N CA -0.089 52.930 53.050 -0.052 0.000 0.888 89 N CB 0.507 38.945 38.487 -0.080 0.000 1.038 89 N HN 0.044 nan 8.380 nan 0.000 0.517 90 N N 0.111 118.754 118.700 -0.095 0.000 2.321 90 N HA 0.298 5.026 4.740 -0.021 0.000 0.290 90 N C -1.229 174.234 175.510 -0.078 0.000 1.212 90 N CA -0.472 52.482 53.050 -0.161 0.000 0.767 90 N CB 1.305 39.776 38.487 -0.028 0.000 1.494 90 N HN -0.170 nan 8.380 nan 0.000 0.479 91 F N 1.369 121.358 119.950 0.065 0.000 2.418 91 F HA 0.102 4.616 4.527 -0.021 0.000 0.341 91 F C 2.029 177.865 175.800 0.059 0.000 1.120 91 F CA -0.337 57.703 58.000 0.066 0.000 1.232 91 F CB 0.580 39.615 39.000 0.058 0.000 1.175 91 F HN 0.481 nan 8.300 nan 0.000 0.569 92 Q N 1.294 121.252 119.800 0.262 0.000 2.112 92 Q HA -0.182 4.146 4.340 -0.021 0.000 0.206 92 Q C 1.980 178.051 176.000 0.119 0.000 0.987 92 Q CA 2.526 58.392 55.803 0.104 0.000 0.858 92 Q CB -0.674 28.092 28.738 0.046 0.000 0.905 92 Q HN 0.852 nan 8.270 nan 0.000 0.420 93 T N 0.009 114.659 114.554 0.161 0.000 2.624 93 T HA -0.266 4.072 4.350 -0.021 0.000 0.268 93 T C 1.669 176.445 174.700 0.128 0.000 1.041 93 T CA 1.951 64.138 62.100 0.145 0.000 1.159 93 T CB -0.338 68.610 68.868 0.134 0.000 0.863 93 T HN 0.335 nan 8.240 nan 0.000 0.434 94 R N 0.753 121.337 120.500 0.140 0.000 2.096 94 R HA -0.020 4.308 4.340 -0.021 0.000 0.235 94 R C 2.157 178.492 176.300 0.059 0.000 1.127 94 R CA 1.171 57.325 56.100 0.089 0.000 0.968 94 R CB -0.927 29.424 30.300 0.085 0.000 0.861 94 R HN 0.282 nan 8.270 nan 0.000 0.440 95 V N 0.693 120.659 119.914 0.085 0.000 2.407 95 V HA -0.226 3.882 4.120 -0.021 0.000 0.248 95 V C 2.223 178.352 176.094 0.059 0.000 1.055 95 V CA 1.958 64.313 62.300 0.092 0.000 1.049 95 V CB -0.398 31.504 31.823 0.132 0.000 0.662 95 V HN 0.340 nan 8.190 nan 0.000 0.455 96 I N -0.388 120.235 120.570 0.088 0.000 2.439 96 I HA -0.183 3.974 4.170 -0.021 0.000 0.251 96 I C 2.472 178.679 176.117 0.150 0.000 1.139 96 I CA 1.268 62.655 61.300 0.144 0.000 1.438 96 I CB -0.363 37.790 38.000 0.256 0.000 1.085 96 I HN 0.379 nan 8.210 nan 0.000 0.427 97 E N 0.866 121.109 120.200 0.072 0.000 2.110 97 E HA -0.187 4.150 4.350 -0.021 0.000 0.193 97 E C 2.275 178.814 176.600 -0.101 0.000 0.988 97 E CA 1.106 57.509 56.400 0.005 0.000 0.804 97 E CB -0.009 29.679 29.700 -0.020 0.000 0.745 97 E HN 0.482 nan 8.360 nan 0.000 0.458 98 L N 0.913 122.022 121.223 -0.190 0.000 2.179 98 L HA -0.096 4.231 4.340 -0.021 0.000 0.208 98 L C 1.952 178.510 176.870 -0.519 0.000 1.096 98 L CA 0.364 54.917 54.840 -0.478 0.000 0.779 98 L CB -0.214 41.569 42.059 -0.461 0.000 0.922 98 L HN 0.085 nan 8.230 nan 0.000 0.443 99 N N -0.429 118.078 118.700 -0.321 0.000 2.106 99 N HA -0.188 4.539 4.740 -0.021 0.000 0.188 99 N C 1.794 176.902 175.510 -0.669 0.000 1.029 99 N CA 1.396 54.111 53.050 -0.559 0.000 0.848 99 N CB -0.416 37.451 38.487 -1.033 0.000 1.007 99 N HN 0.260 nan 8.380 nan 0.000 0.423 100 Y N 1.698 121.688 120.300 -0.517 0.000 2.128 100 Y HA -0.162 4.375 4.550 -0.022 0.000 0.284 100 Y C 2.551 178.314 175.900 -0.229 0.000 1.154 100 Y CA 1.537 59.453 58.100 -0.307 0.000 1.149 100 Y CB -0.160 38.189 38.460 -0.185 0.000 0.976 100 Y HN 0.038 nan 8.280 nan 0.000 0.505 101 K N -0.466 119.868 120.400 -0.111 0.000 2.026 101 K HA -0.227 4.081 4.320 -0.021 0.000 0.208 101 K C 1.723 178.255 176.600 -0.114 0.000 1.048 101 K CA 2.102 58.307 56.287 -0.137 0.000 0.929 101 K CB -0.403 31.923 32.500 -0.290 0.000 0.713 101 K HN 0.500 nan 8.250 nan 0.000 0.439 102 H N -0.051 118.926 119.070 -0.154 0.000 2.326 102 H HA -0.044 4.499 4.556 -0.022 0.000 0.301 102 H C 2.039 177.283 175.328 -0.139 0.000 1.081 102 H CA 1.559 57.518 56.048 -0.148 0.000 1.334 102 H CB 0.131 29.811 29.762 -0.135 0.000 1.385 102 H HN 0.135 nan 8.280 nan 0.000 0.504 103 L N -0.108 121.089 121.223 -0.044 0.000 2.416 103 L HA 0.071 4.398 4.340 -0.021 0.000 0.216 103 L C 1.149 178.095 176.870 0.126 0.000 1.098 103 L CA 0.388 55.231 54.840 0.006 0.000 0.840 103 L CB 0.366 42.366 42.059 -0.098 0.000 0.981 103 L HN 0.233 nan 8.230 nan 0.000 0.462 104 L N -0.795 120.471 121.223 0.070 0.000 2.966 104 L HA 0.357 4.685 4.340 -0.021 0.000 0.262 104 L C 1.185 178.144 176.870 0.148 0.000 1.165 104 L CA 0.138 55.092 54.840 0.191 0.000 0.978 104 L CB 0.555 42.688 42.059 0.123 0.000 1.337 104 L HN 0.282 nan 8.230 nan 0.000 0.563 105 G N 2.224 111.068 108.800 0.072 0.000 2.249 105 G HA2 -0.306 3.641 3.960 -0.021 0.000 0.273 105 G HA3 -0.306 3.641 3.960 -0.021 0.000 0.273 105 G C 0.218 175.154 174.900 0.060 0.000 1.036 105 G CA 0.925 46.068 45.100 0.073 0.000 0.824 105 G HN 0.579 nan 8.290 nan 0.000 0.504 106 R N -2.090 118.450 120.500 0.066 0.000 2.733 106 R HA 0.835 5.162 4.340 -0.021 0.000 0.272 106 R C -0.096 176.202 176.300 -0.003 0.000 1.029 106 R CA -0.427 55.675 56.100 0.004 0.000 0.888 106 R CB 0.426 30.638 30.300 -0.146 0.000 1.251 106 R HN 1.105 nan 8.270 nan 0.000 0.464 107 A N 1.203 123.985 122.820 -0.064 0.000 2.264 107 A HA 0.704 5.012 4.320 -0.021 0.000 0.304 107 A C -2.330 175.004 177.584 -0.416 0.000 1.100 107 A CA -1.867 50.086 52.037 -0.139 0.000 0.839 107 A CB 0.178 19.157 19.000 -0.035 0.000 1.121 107 A HN 0.581 nan 8.150 nan 0.000 0.496 108 P HA 0.240 nan 4.420 nan 0.000 0.271 108 P C -0.091 177.026 177.300 -0.305 0.000 1.218 108 P CA -0.071 62.604 63.100 -0.708 0.000 0.780 108 P CB 0.263 31.609 31.700 -0.590 0.000 0.901 109 F N -0.350 119.499 119.950 -0.169 0.000 2.243 109 F HA 0.055 4.568 4.527 -0.024 0.000 0.287 109 F C 1.399 177.168 175.800 -0.051 0.000 1.067 109 F CA 0.856 58.807 58.000 -0.081 0.000 1.304 109 F CB -0.783 38.194 39.000 -0.040 0.000 1.087 109 F HN 0.209 nan 8.300 nan 0.000 0.513 110 S N -0.574 115.228 115.700 0.171 0.000 2.568 110 S HA 0.320 4.777 4.470 -0.021 0.000 0.293 110 S C 0.501 175.139 174.600 0.063 0.000 1.089 110 S CA -0.500 57.761 58.200 0.101 0.000 0.945 110 S CB 2.035 65.301 63.200 0.110 0.000 1.077 110 S HN 0.352 nan 8.310 nan 0.000 0.485 111 E N 0.950 121.183 120.200 0.055 0.000 2.267 111 E HA -0.228 4.109 4.350 -0.021 0.000 0.197 111 E C 0.396 177.045 176.600 0.082 0.000 0.998 111 E CA 1.678 58.114 56.400 0.060 0.000 0.830 111 E CB -0.570 29.161 29.700 0.052 0.000 0.751 111 E HN 0.722 nan 8.360 nan 0.000 0.491 112 D N 1.253 121.698 120.400 0.076 0.000 2.144 112 D HA -0.159 4.469 4.640 -0.021 0.000 0.199 112 D C 1.698 178.070 176.300 0.121 0.000 0.984 112 D CA 1.548 55.594 54.000 0.075 0.000 0.834 112 D CB 0.031 40.855 40.800 0.039 0.000 0.955 112 D HN 0.366 nan 8.370 nan 0.000 0.465 113 E N 0.126 120.407 120.200 0.135 0.000 2.051 113 E HA -0.137 4.201 4.350 -0.021 0.000 0.192 113 E C 2.307 179.156 176.600 0.415 0.000 0.991 113 E CA 0.819 57.370 56.400 0.250 0.000 0.799 113 E CB -0.016 29.769 29.700 0.143 0.000 0.748 113 E HN 0.146 nan 8.360 nan 0.000 0.449 114 V N 1.745 121.812 119.914 0.255 0.000 2.287 114 V HA -0.275 3.833 4.120 -0.021 0.000 0.248 114 V C 2.310 178.580 176.094 0.293 0.000 1.053 114 V CA 1.697 64.166 62.300 0.281 0.000 1.027 114 V CB -0.498 31.415 31.823 0.150 0.000 0.646 114 V HN 0.253 nan 8.190 nan 0.000 0.447 115 I N -0.782 119.917 120.570 0.214 0.000 2.493 115 I HA -0.216 3.941 4.170 -0.021 0.000 0.254 115 I C 2.275 178.490 176.117 0.164 0.000 1.160 115 I CA 1.535 62.932 61.300 0.161 0.000 1.445 115 I CB -0.379 37.685 38.000 0.107 0.000 1.086 115 I HN 0.348 nan 8.210 nan 0.000 0.433 116 F N 1.174 121.155 119.950 0.053 0.000 2.171 116 F HA -0.231 4.284 4.527 -0.020 0.000 0.300 116 F C 2.537 178.279 175.800 -0.095 0.000 1.090 116 F CA 1.795 59.762 58.000 -0.055 0.000 1.293 116 F CB -0.305 38.623 39.000 -0.121 0.000 1.013 116 F HN 0.129 nan 8.300 nan 0.000 0.486 117 H N -0.192 119.041 119.070 0.271 0.000 2.497 117 H HA 0.076 4.620 4.556 -0.021 0.000 0.282 117 H C 2.408 177.814 175.328 0.130 0.000 1.003 117 H CA 1.157 57.306 56.048 0.170 0.000 1.307 117 H CB -0.137 29.838 29.762 0.354 0.000 1.437 117 H HN 0.343 nan 8.280 nan 0.000 0.544 118 L N 0.540 121.904 121.223 0.235 0.000 2.017 118 L HA -0.178 4.150 4.340 -0.021 0.000 0.208 118 L C 2.547 179.503 176.870 0.144 0.000 1.073 118 L CA 1.411 56.377 54.840 0.209 0.000 0.745 118 L CB -0.233 41.926 42.059 0.166 0.000 0.894 118 L HN 0.232 nan 8.230 nan 0.000 0.432 119 D N 0.242 120.649 120.400 0.012 0.000 2.097 119 D HA -0.201 4.427 4.640 -0.021 0.000 0.197 119 D C 2.216 178.447 176.300 -0.115 0.000 0.984 119 D CA 1.197 55.157 54.000 -0.066 0.000 0.826 119 D CB 0.158 40.879 40.800 -0.132 0.000 0.973 119 D HN 0.165 nan 8.370 nan 0.000 0.460 120 L N 0.428 121.508 121.223 -0.238 0.000 2.079 120 L HA -0.192 4.135 4.340 -0.021 0.000 0.210 120 L C 2.337 179.189 176.870 -0.030 0.000 1.081 120 L CA 1.631 56.336 54.840 -0.225 0.000 0.752 120 L CB -1.117 40.703 42.059 -0.398 0.000 0.896 120 L HN 0.149 nan 8.230 nan 0.000 0.433 121 Y N -0.197 120.075 120.300 -0.045 0.000 2.220 121 Y HA -0.146 4.392 4.550 -0.020 0.000 0.291 121 Y C 2.351 178.276 175.900 0.042 0.000 1.129 121 Y CA 1.598 59.720 58.100 0.035 0.000 1.161 121 Y CB 0.034 38.559 38.460 0.109 0.000 0.997 121 Y HN 0.226 nan 8.280 nan 0.000 0.522 122 E N 0.599 120.752 120.200 -0.079 0.000 2.085 122 E HA -0.213 4.125 4.350 -0.021 0.000 0.194 122 E C 1.640 178.147 176.600 -0.156 0.000 0.994 122 E CA 1.642 57.949 56.400 -0.154 0.000 0.801 122 E CB -0.438 29.248 29.700 -0.024 0.000 0.743 122 E HN 0.664 nan 8.360 nan 0.000 0.453 123 N N -0.105 118.529 118.700 -0.111 0.000 2.290 123 N HA -0.040 4.687 4.740 -0.021 0.000 0.179 123 N C 1.570 177.027 175.510 -0.089 0.000 1.016 123 N CA 0.717 53.712 53.050 -0.092 0.000 0.871 123 N CB 0.227 38.665 38.487 -0.082 0.000 0.987 123 N HN 0.105 nan 8.380 nan 0.000 0.431 124 Q N -0.716 119.030 119.800 -0.090 0.000 2.245 124 Q HA 0.286 4.613 4.340 -0.021 0.000 0.236 124 Q C 0.034 176.010 176.000 -0.040 0.000 0.842 124 Q CA -0.003 55.765 55.803 -0.057 0.000 0.945 124 Q CB 1.908 30.619 28.738 -0.045 0.000 1.122 124 Q HN 0.264 nan 8.270 nan 0.000 0.506 125 G N 0.891 109.639 108.800 -0.086 0.000 2.707 125 G HA2 -0.300 3.648 3.960 -0.021 0.000 0.686 125 G HA3 -0.300 3.648 3.960 -0.021 0.000 0.686 125 G C -0.199 174.840 174.900 0.231 0.000 1.315 125 G CA -0.289 44.792 45.100 -0.032 0.000 0.832 125 G HN 0.174 nan 8.290 nan 0.000 0.573 126 F N 0.682 120.803 119.950 0.286 0.000 2.091 126 F HA -0.100 4.414 4.527 -0.021 0.000 0.299 126 F C 2.353 178.277 175.800 0.208 0.000 1.103 126 F CA 2.841 61.081 58.000 0.399 0.000 1.228 126 F CB -0.065 39.154 39.000 0.364 0.000 0.984 126 F HN 0.502 nan 8.300 nan 0.000 0.477 127 D N 0.254 120.826 120.400 0.286 0.000 2.149 127 D HA -0.159 4.469 4.640 -0.021 0.000 0.198 127 D C 2.286 178.578 176.300 -0.012 0.000 0.990 127 D CA 1.493 55.564 54.000 0.117 0.000 0.839 127 D CB -0.593 40.293 40.800 0.143 0.000 0.948 127 D HN 0.395 nan 8.370 nan 0.000 0.460 128 A N 0.352 123.180 122.820 0.013 0.000 1.968 128 A HA -0.143 4.165 4.320 -0.021 0.000 0.217 128 A C 1.895 179.450 177.584 -0.047 0.000 1.169 128 A CA 1.580 53.606 52.037 -0.018 0.000 0.638 128 A CB -0.398 18.597 19.000 -0.008 0.000 0.812 128 A HN 0.134 nan 8.150 nan 0.000 0.446 129 D N 0.062 120.442 120.400 -0.033 0.000 2.097 129 D HA -0.150 4.477 4.640 -0.021 0.000 0.195 129 D C 1.733 177.958 176.300 -0.125 0.000 0.989 129 D CA 1.201 55.177 54.000 -0.041 0.000 0.827 129 D CB -0.118 40.730 40.800 0.080 0.000 0.966 129 D HN 0.239 nan 8.370 nan 0.000 0.456 130 I N 1.322 121.788 120.570 -0.174 0.000 2.163 130 I HA -0.232 3.926 4.170 -0.021 0.000 0.243 130 I C 1.741 177.816 176.117 -0.069 0.000 1.085 130 I CA 1.333 62.566 61.300 -0.112 0.000 1.347 130 I CB -1.237 36.569 38.000 -0.324 0.000 1.044 130 I HN 0.123 nan 8.210 nan 0.000 0.408 131 D N 0.688 121.022 120.400 -0.110 0.000 2.190 131 D HA -0.155 4.472 4.640 -0.021 0.000 0.200 131 D C 2.341 178.563 176.300 -0.131 0.000 0.992 131 D CA 1.724 55.657 54.000 -0.111 0.000 0.854 131 D CB -0.090 40.662 40.800 -0.080 0.000 0.936 131 D HN 0.445 nan 8.370 nan 0.000 0.462 132 S N -0.816 114.787 115.700 -0.161 0.000 2.436 132 S HA -0.125 4.333 4.470 -0.021 0.000 0.228 132 S C 2.062 176.452 174.600 -0.350 0.000 1.014 132 S CA 0.297 58.392 58.200 -0.175 0.000 0.950 132 S CB -0.615 62.549 63.200 -0.059 0.000 0.784 132 S HN 0.322 nan 8.310 nan 0.000 0.504 133 Y N 1.566 121.710 120.300 -0.260 0.000 2.184 133 Y HA 0.221 4.759 4.550 -0.021 0.000 0.290 133 Y C 2.327 178.031 175.900 -0.328 0.000 1.129 133 Y CA 0.920 58.762 58.100 -0.431 0.000 1.144 133 Y CB -0.356 37.869 38.460 -0.391 0.000 0.995 133 Y HN 0.230 nan 8.280 nan 0.000 0.513 134 I N -0.237 120.212 120.570 -0.202 0.000 2.617 134 I HA -0.193 3.964 4.170 -0.021 0.000 0.256 134 I C 1.030 176.890 176.117 -0.428 0.000 1.167 134 I CA 1.048 62.014 61.300 -0.556 0.000 1.469 134 I CB -0.174 37.516 38.000 -0.517 0.000 1.098 134 I HN 0.228 nan 8.210 nan 0.000 0.436 135 D N 0.518 120.780 120.400 -0.230 0.000 2.350 135 D HA 0.024 4.651 4.640 -0.021 0.000 0.213 135 D C 1.076 177.328 176.300 -0.080 0.000 1.031 135 D CA 0.260 54.179 54.000 -0.135 0.000 0.861 135 D CB 0.141 40.882 40.800 -0.098 0.000 0.926 135 D HN 0.257 nan 8.370 nan 0.000 0.520 136 S N -0.088 115.545 115.700 -0.112 0.000 2.568 136 S HA 0.032 4.490 4.470 -0.021 0.000 0.282 136 S C 1.655 176.273 174.600 0.030 0.000 1.338 136 S CA -0.669 57.493 58.200 -0.064 0.000 1.045 136 S CB 1.822 64.872 63.200 -0.250 0.000 0.873 136 S HN -0.105 nan 8.310 nan 0.000 0.516 137 V N 2.251 122.198 119.914 0.054 0.000 2.469 137 V HA -0.178 3.930 4.120 -0.021 0.000 0.251 137 V C 2.703 178.831 176.094 0.057 0.000 1.064 137 V CA 2.373 64.703 62.300 0.050 0.000 1.066 137 V CB -1.183 30.663 31.823 0.039 0.000 0.667 137 V HN 1.053 nan 8.190 nan 0.000 0.461 138 E N -0.773 119.477 120.200 0.083 0.000 2.047 138 E HA -0.260 4.077 4.350 -0.021 0.000 0.191 138 E C 2.211 178.776 176.600 -0.058 0.000 0.987 138 E CA 1.516 57.943 56.400 0.044 0.000 0.799 138 E CB -0.230 29.547 29.700 0.129 0.000 0.752 138 E HN 0.674 nan 8.360 nan 0.000 0.449 139 Y N 1.417 121.655 120.300 -0.104 0.000 2.200 139 Y HA -0.231 4.309 4.550 -0.018 0.000 0.290 139 Y C 2.352 178.216 175.900 -0.060 0.000 1.137 139 Y CA 2.019 60.075 58.100 -0.073 0.000 1.163 139 Y CB -0.416 38.072 38.460 0.046 0.000 0.988 139 Y HN 0.112 nan 8.280 nan 0.000 0.518 140 Q N 0.815 120.756 119.800 0.235 0.000 2.112 140 Q HA -0.224 4.103 4.340 -0.021 0.000 0.206 140 Q C 1.815 177.842 176.000 0.044 0.000 0.987 140 Q CA 2.486 58.380 55.803 0.153 0.000 0.858 140 Q CB -0.269 28.518 28.738 0.081 0.000 0.905 140 Q HN 0.654 nan 8.270 nan 0.000 0.420 141 E N -1.082 119.096 120.200 -0.038 0.000 2.250 141 E HA 0.021 4.358 4.350 -0.021 0.000 0.192 141 E C 1.529 178.027 176.600 -0.170 0.000 0.986 141 E CA 0.451 56.807 56.400 -0.073 0.000 0.849 141 E CB 0.145 29.814 29.700 -0.052 0.000 0.797 141 E HN 0.409 nan 8.360 nan 0.000 0.482 142 N N -0.568 117.887 118.700 -0.408 0.000 2.409 142 N HA 0.018 4.746 4.740 -0.021 0.000 0.174 142 N C 0.642 175.814 175.510 -0.563 0.000 1.037 142 N CA 0.827 53.468 53.050 -0.682 0.000 0.898 142 N CB 0.420 38.074 38.487 -1.389 0.000 1.010 142 N HN 0.106 nan 8.380 nan 0.000 0.445 143 F N -0.215 119.610 119.950 -0.207 0.000 2.784 143 F HA 0.327 4.840 4.527 -0.025 0.000 0.316 143 F C 1.652 177.431 175.800 -0.035 0.000 1.026 143 F CA 0.024 57.877 58.000 -0.244 0.000 1.188 143 F CB -0.611 37.922 39.000 -0.779 0.000 0.999 143 F HN -0.107 nan 8.300 nan 0.000 0.605 144 G N 1.494 110.416 108.800 0.203 0.000 2.581 144 G HA2 -0.305 3.642 3.960 -0.021 0.000 0.289 144 G HA3 -0.305 3.642 3.960 -0.021 0.000 0.289 144 G C 0.981 176.033 174.900 0.255 0.000 1.303 144 G CA 0.564 45.786 45.100 0.203 0.000 0.931 144 G HN 0.214 nan 8.290 nan 0.000 0.555 145 E N 0.983 121.278 120.200 0.158 0.000 2.274 145 E HA -0.042 4.295 4.350 -0.021 0.000 0.194 145 E C 1.727 178.392 176.600 0.108 0.000 0.996 145 E CA 1.264 57.740 56.400 0.127 0.000 0.840 145 E CB -0.090 29.655 29.700 0.075 0.000 0.772 145 E HN 0.516 nan 8.360 nan 0.000 0.491 146 N N -0.092 118.668 118.700 0.100 0.000 2.170 146 N HA 0.173 4.900 4.740 -0.021 0.000 0.222 146 N C 0.113 175.651 175.510 0.047 0.000 1.218 146 N CA 0.055 53.134 53.050 0.048 0.000 0.889 146 N CB 1.681 40.188 38.487 0.034 0.000 1.083 146 N HN 0.086 nan 8.380 nan 0.000 0.520 147 I N 1.335 121.959 120.570 0.091 0.000 2.406 147 I HA 0.279 4.436 4.170 -0.021 0.000 0.290 147 I C -0.010 176.109 176.117 0.003 0.000 0.999 147 I CA -1.005 60.346 61.300 0.085 0.000 1.124 147 I CB 2.479 40.593 38.000 0.191 0.000 1.289 147 I HN -0.363 nan 8.210 nan 0.000 0.441 148 V N 8.130 128.023 119.914 -0.036 0.000 2.585 148 V HA 0.077 4.184 4.120 -0.021 0.000 0.296 148 V C -1.943 173.942 176.094 -0.349 0.000 1.035 148 V CA -1.094 61.131 62.300 -0.126 0.000 1.084 148 V CB 0.279 32.066 31.823 -0.060 0.000 0.953 148 V HN 0.575 nan 8.190 nan 0.000 0.483 149 P HA 0.092 nan 4.420 nan 0.000 0.264 149 P C -1.204 175.722 177.300 -0.624 0.000 1.183 149 P CA 0.531 62.716 63.100 -1.525 0.000 0.763 149 P CB 0.070 31.158 31.700 -1.020 0.000 0.807 150 Y N 0.051 120.076 120.300 -0.458 0.000 2.576 150 Y HA 0.482 5.021 4.550 -0.019 0.000 0.346 150 Y C -0.670 175.233 175.900 0.005 0.000 1.018 150 Y CA -1.980 56.049 58.100 -0.119 0.000 1.050 150 Y CB 0.598 39.027 38.460 -0.051 0.000 1.280 150 Y HN 0.280 nan 8.280 nan 0.000 0.474 151 Y N 3.838 124.117 120.300 -0.036 0.000 2.729 151 Y HA 0.132 4.667 4.550 -0.025 0.000 0.331 151 Y C 0.150 175.916 175.900 -0.223 0.000 1.208 151 Y CA -0.121 57.855 58.100 -0.206 0.000 1.521 151 Y CB 0.518 38.756 38.460 -0.370 0.000 1.233 151 Y HN 0.571 nan 8.280 nan 0.000 0.539 152 R N 6.831 127.009 120.500 -0.537 0.000 2.198 152 R HA 0.092 4.419 4.340 -0.021 0.000 0.339 152 R C -0.218 175.769 176.300 -0.521 0.000 1.020 152 R CA -0.408 55.485 56.100 -0.345 0.000 0.864 152 R CB 0.368 30.539 30.300 -0.215 0.000 1.105 152 R HN 0.716 nan 8.270 nan 0.000 0.463 153 F N 0.743 120.599 119.950 -0.157 0.000 2.661 153 F HA 0.049 4.580 4.527 0.006 0.000 0.298 153 F C 0.678 176.429 175.800 -0.081 0.000 1.137 153 F CA 0.546 58.464 58.000 -0.137 0.000 1.454 153 F CB 0.024 39.017 39.000 -0.013 0.000 1.103 153 F HN 0.400 nan 8.300 nan 0.000 0.577 159 L N 0.816 121.843 121.223 -0.326 0.000 2.089 159 L HA -0.115 4.212 4.340 -0.021 0.000 0.213 159 L C 2.680 179.461 176.870 -0.148 0.000 1.079 159 L CA 2.507 57.029 54.840 -0.530 0.000 0.758 159 L CB -0.354 41.337 42.059 -0.613 0.000 0.891 159 L HN 0.652 nan 8.230 nan 0.000 0.433 160 E N -2.340 117.801 120.200 -0.098 0.000 2.338 160 E HA -0.167 4.170 4.350 -0.021 0.000 0.197 160 E C 1.650 178.298 176.600 0.079 0.000 1.007 160 E CA 1.303 57.688 56.400 -0.026 0.000 0.849 160 E CB -0.574 29.060 29.700 -0.109 0.000 0.774 160 E HN 0.590 nan 8.360 nan 0.000 0.506 161 H N -1.038 118.046 119.070 0.023 0.000 2.551 161 H HA 0.118 4.661 4.556 -0.021 0.000 0.271 161 H C 0.155 175.508 175.328 0.041 0.000 0.984 161 H CA -0.364 55.695 56.048 0.019 0.000 1.164 161 H CB 0.402 30.166 29.762 0.003 0.000 1.437 161 H HN 0.154 nan 8.280 nan 0.000 0.550 162 H N 0.160 119.313 119.070 0.139 0.000 2.562 162 H HA 0.129 4.673 4.556 -0.019 0.000 0.352 162 H C -0.751 174.647 175.328 0.117 0.000 1.125 162 H CA 0.336 56.474 56.048 0.149 0.000 1.379 162 H CB 0.953 30.884 29.762 0.282 0.000 1.464 162 H HN 0.325 nan 8.280 nan 0.000 0.563 163 H N 1.117 119.844 119.070 -0.572 0.000 2.996 163 H HA 0.111 4.655 4.556 -0.021 0.000 0.368 163 H C 0.269 175.244 175.328 -0.589 0.000 1.185 163 H CA -0.559 55.112 56.048 -0.629 0.000 1.160 163 H CB 0.714 29.919 29.762 -0.927 0.000 1.820 163 H HN 0.791 nan 8.280 nan 0.000 0.547 164 H N 1.876 120.547 119.070 -0.665 0.000 2.482 164 H HA 0.093 4.636 4.556 -0.022 0.000 0.286 164 H C 0.649 175.863 175.328 -0.190 0.000 1.017 164 H CA 0.576 56.452 56.048 -0.288 0.000 1.322 164 H CB -1.137 28.551 29.762 -0.123 0.000 1.426 164 H HN 0.782 nan 8.280 nan 0.000 0.546 165 H N 0.000 118.858 119.070 -0.353 0.000 2.539 165 H HA 0.000 4.543 4.556 -0.021 0.000 0.296 165 H CA 0.000 56.004 56.048 -0.073 0.000 1.023 165 H CB 0.000 29.785 29.762 0.038 0.000 1.292 165 H HN 0.000 nan 8.280 nan 0.000 0.496