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 1psu_1_A DATA FIRST_RESID 2 DATA SEQUENCE SHKAWQNAHA XYENDACAKA LGIDIISXDE GFAVVTXTVT AQXLNGHQSC DATA SEQUENCE HGGQLFSLAD TAFAYACNSQ GLAAVASACT IDFLRPGFAG DTLTATAQVR DATA SEQUENCE HQGKQTGVYD IEIVNQQQKT VALFRGKSHR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.735 174.600 0.226 0.000 1.055 2 S CA 0.000 58.310 58.200 0.184 0.000 1.107 2 S CB 0.000 63.270 63.200 0.117 0.000 0.593 3 H N 2.589 121.714 119.070 0.091 0.000 2.326 3 H HA 0.320 4.876 4.556 0.000 0.000 0.301 3 H C 1.958 177.410 175.328 0.205 0.000 1.081 3 H CA 1.890 58.013 56.048 0.125 0.000 1.334 3 H CB -0.161 29.632 29.762 0.052 0.000 1.385 3 H HN 0.442 nan 8.280 nan 0.000 0.504 4 K N 0.299 120.866 120.400 0.277 0.000 2.057 4 K HA -0.054 4.266 4.320 0.000 0.000 0.207 4 K C 2.424 179.121 176.600 0.161 0.000 1.049 4 K CA 1.055 57.453 56.287 0.185 0.000 0.931 4 K CB -0.127 32.441 32.500 0.114 0.000 0.714 4 K HN 0.247 nan 8.250 nan 0.000 0.440 5 A N 0.751 123.665 122.820 0.155 0.000 1.902 5 A HA -0.195 4.125 4.320 0.000 0.000 0.217 5 A C 1.935 179.590 177.584 0.118 0.000 1.181 5 A CA 1.304 53.407 52.037 0.110 0.000 0.623 5 A CB -0.884 18.175 19.000 0.100 0.000 0.818 5 A HN 0.618 nan 8.150 nan 0.000 0.443 6 W N 0.723 122.037 121.300 0.024 0.000 2.363 6 W HA -0.184 4.476 4.660 0.000 0.000 0.296 6 W C 2.237 178.785 176.519 0.049 0.000 1.212 6 W CA 1.948 59.298 57.345 0.007 0.000 1.260 6 W CB -0.123 29.310 29.460 -0.046 0.000 1.131 6 W HN 0.452 nan 8.180 nan 0.000 0.530 7 Q N -0.176 119.727 119.800 0.171 0.000 2.119 7 Q HA -0.191 4.150 4.340 0.000 0.000 0.201 7 Q C 1.917 177.869 176.000 -0.079 0.000 0.972 7 Q CA 1.422 57.249 55.803 0.040 0.000 0.847 7 Q CB -0.433 28.434 28.738 0.215 0.000 0.903 7 Q HN 0.311 nan 8.270 nan 0.000 0.433 8 N N 0.903 119.577 118.700 -0.043 0.000 2.106 8 N HA -0.118 4.622 4.740 0.000 0.000 0.188 8 N C 1.706 177.153 175.510 -0.106 0.000 1.029 8 N CA 1.395 54.411 53.050 -0.056 0.000 0.848 8 N CB -0.412 38.061 38.487 -0.024 0.000 1.007 8 N HN 0.220 nan 8.380 nan 0.000 0.423 9 A N 0.540 123.271 122.820 -0.148 0.000 1.908 9 A HA -0.218 4.102 4.320 0.000 0.000 0.218 9 A C 2.120 179.589 177.584 -0.192 0.000 1.181 9 A CA 1.873 53.811 52.037 -0.165 0.000 0.627 9 A CB -0.932 17.947 19.000 -0.201 0.000 0.818 9 A HN 0.426 nan 8.150 nan 0.000 0.445 10 H N 0.179 118.944 119.070 -0.509 0.000 2.357 10 H HA 0.281 4.837 4.556 0.000 0.000 0.301 10 H C 1.399 176.626 175.328 -0.168 0.000 1.082 10 H CA 0.645 56.419 56.048 -0.457 0.000 1.342 10 H CB -0.522 28.701 29.762 -0.898 0.000 1.389 10 H HN 0.512 nan 8.280 nan 0.000 0.511 14 E N 0.890 120.781 120.200 -0.514 0.000 2.153 14 E HA -0.178 4.172 4.350 0.000 0.000 0.194 14 E C 1.263 177.613 176.600 -0.417 0.000 0.988 14 E CA 1.306 57.365 56.400 -0.569 0.000 0.811 14 E CB -0.140 29.302 29.700 -0.430 0.000 0.746 14 E HN 0.363 nan 8.360 nan 0.000 0.466 15 N N 1.346 119.832 118.700 -0.356 0.000 2.171 15 N HA -0.131 4.609 4.740 0.000 0.000 0.184 15 N C 1.275 176.588 175.510 -0.328 0.000 1.021 15 N CA 1.074 53.879 53.050 -0.408 0.000 0.854 15 N CB -0.022 38.149 38.487 -0.527 0.000 0.994 15 N HN 0.066 nan 8.380 nan 0.000 0.426 16 D N 0.144 120.437 120.400 -0.177 0.000 2.178 16 D HA -0.028 4.612 4.640 0.000 0.000 0.202 16 D C 1.644 177.872 176.300 -0.121 0.000 0.974 16 D CA 0.898 54.877 54.000 -0.035 0.000 0.841 16 D CB -0.203 40.608 40.800 0.019 0.000 0.953 16 D HN 0.356 nan 8.370 nan 0.000 0.478 17 A N 0.371 123.030 122.820 -0.268 0.000 1.898 17 A HA -0.147 4.173 4.320 0.000 0.000 0.216 17 A C 2.506 179.989 177.584 -0.168 0.000 1.181 17 A CA 0.992 52.875 52.037 -0.255 0.000 0.620 17 A CB -0.816 17.926 19.000 -0.430 0.000 0.819 17 A HN 0.319 nan 8.150 nan 0.000 0.442 18 C N -0.979 118.210 119.300 -0.186 0.000 2.440 18 C HA 0.107 4.567 4.460 0.000 0.000 0.278 18 C C 3.299 178.235 174.990 -0.090 0.000 1.295 18 C CA 0.634 59.572 59.018 -0.132 0.000 1.738 18 C CB -1.286 26.362 27.740 -0.154 0.000 1.987 18 C HN 0.696 nan 8.230 nan 0.000 0.492 19 A N 0.651 123.419 122.820 -0.087 0.000 1.877 19 A HA -0.240 4.080 4.320 0.000 0.000 0.216 19 A C 2.242 179.825 177.584 -0.001 0.000 1.186 19 A CA 2.063 54.093 52.037 -0.012 0.000 0.620 19 A CB -0.619 18.436 19.000 0.093 0.000 0.822 19 A HN 0.673 nan 8.150 nan 0.000 0.443 20 K N -0.274 120.119 120.400 -0.012 0.000 2.063 20 K HA -0.119 4.201 4.320 0.000 0.000 0.208 20 K C 2.074 178.669 176.600 -0.009 0.000 1.048 20 K CA 1.344 57.627 56.287 -0.007 0.000 0.928 20 K CB -0.346 32.145 32.500 -0.016 0.000 0.713 20 K HN 0.359 nan 8.250 nan 0.000 0.442 21 A N 0.810 123.617 122.820 -0.022 0.000 2.070 21 A HA -0.055 4.265 4.320 0.000 0.000 0.220 21 A C 1.853 179.436 177.584 -0.001 0.000 1.159 21 A CA 1.057 53.086 52.037 -0.013 0.000 0.656 21 A CB -0.241 18.746 19.000 -0.023 0.000 0.800 21 A HN 0.350 nan 8.150 nan 0.000 0.453 22 L N -1.553 119.668 121.223 -0.004 0.000 2.640 22 L HA 0.262 4.602 4.340 0.000 0.000 0.230 22 L C 1.427 178.303 176.870 0.010 0.000 1.123 22 L CA 0.418 55.261 54.840 0.005 0.000 0.900 22 L CB 0.058 42.115 42.059 -0.003 0.000 1.146 22 L HN 0.509 nan 8.230 nan 0.000 0.484 23 G N 1.578 110.384 108.800 0.011 0.000 2.225 23 G HA2 -0.274 3.686 3.960 0.000 0.000 0.264 23 G HA3 -0.274 3.686 3.960 0.000 0.000 0.264 23 G C 0.010 174.920 174.900 0.017 0.000 1.060 23 G CA -0.074 45.035 45.100 0.014 0.000 0.833 23 G HN 0.294 nan 8.290 nan 0.000 0.498 24 I N 0.566 121.150 120.570 0.023 0.000 2.385 24 I HA 0.384 4.554 4.170 0.000 0.000 0.294 24 I C -0.374 175.767 176.117 0.040 0.000 0.988 24 I CA -0.610 60.711 61.300 0.035 0.000 1.265 24 I CB 1.271 39.302 38.000 0.051 0.000 1.388 24 I HN -0.009 nan 8.210 nan 0.000 0.480 25 D N 6.902 127.316 120.400 0.022 0.000 2.498 25 D HA 0.443 5.083 4.640 0.000 0.000 0.247 25 D C -0.318 175.960 176.300 -0.037 0.000 1.070 25 D CA -0.353 53.644 54.000 -0.005 0.000 0.842 25 D CB 2.828 43.623 40.800 -0.008 0.000 1.361 25 D HN 0.273 nan 8.370 nan 0.000 0.484 26 I N 2.668 123.175 120.570 -0.106 0.000 2.452 26 I HA 0.098 4.268 4.170 0.000 0.000 0.287 26 I C 1.419 177.474 176.117 -0.104 0.000 1.079 26 I CA -0.066 61.127 61.300 -0.178 0.000 1.387 26 I CB 0.823 38.614 38.000 -0.349 0.000 1.404 26 I HN 0.321 nan 8.210 nan 0.000 0.522 27 I N 3.401 123.932 120.570 -0.065 0.000 3.172 27 I HA 0.068 4.238 4.170 0.000 0.000 0.278 27 I C 1.031 177.137 176.117 -0.018 0.000 1.174 27 I CA 0.532 61.815 61.300 -0.029 0.000 1.445 27 I CB 0.194 38.193 38.000 -0.003 0.000 1.175 27 I HN 0.590 nan 8.210 nan 0.000 0.447 31 E N 0.150 120.153 120.200 -0.328 0.000 2.491 31 E HA 0.309 4.659 4.350 0.000 0.000 0.250 31 E C 0.691 177.267 176.600 -0.040 0.000 1.061 31 E CA 1.203 57.520 56.400 -0.138 0.000 0.942 31 E CB -0.427 29.246 29.700 -0.044 0.000 0.957 31 E HN 0.697 nan 8.360 nan 0.000 0.480 32 G N 3.851 112.642 108.800 -0.015 0.000 2.159 32 G HA2 -0.291 3.669 3.960 0.000 0.000 0.256 32 G HA3 -0.291 3.669 3.960 0.000 0.000 0.256 32 G C -0.280 174.760 174.900 0.234 0.000 0.977 32 G CA 0.384 45.546 45.100 0.104 0.000 0.652 32 G HN 0.696 nan 8.290 nan 0.000 0.531 33 F N -1.690 118.291 119.950 0.051 0.000 2.654 33 F HA 0.871 5.398 4.527 0.000 0.000 0.308 33 F C -0.601 175.217 175.800 0.030 0.000 1.108 33 F CA -1.380 56.653 58.000 0.054 0.000 0.957 33 F CB 1.085 40.103 39.000 0.031 0.000 1.309 33 F HN 0.969 nan 8.300 nan 0.000 0.446 34 A N 1.946 124.955 122.820 0.314 0.000 2.520 34 A HA 0.783 5.103 4.320 0.000 0.000 0.298 34 A C -2.167 175.539 177.584 0.203 0.000 1.051 34 A CA -0.845 51.286 52.037 0.157 0.000 0.690 34 A CB 1.789 20.833 19.000 0.074 0.000 1.281 34 A HN 1.081 nan 8.150 nan 0.000 0.402 35 V N 2.689 122.688 119.914 0.141 0.000 2.407 35 V HA 0.621 4.741 4.120 0.000 0.000 0.291 35 V C 0.022 176.134 176.094 0.031 0.000 1.018 35 V CA -0.437 61.920 62.300 0.095 0.000 0.842 35 V CB 1.088 32.972 31.823 0.102 0.000 0.996 35 V HN 1.226 nan 8.190 nan 0.000 0.426 36 V N 1.856 121.789 119.914 0.031 0.000 3.046 36 V HA 0.930 5.050 4.120 0.000 0.000 0.316 36 V C -0.347 175.757 176.094 0.016 0.000 1.104 36 V CA -0.331 61.980 62.300 0.018 0.000 1.006 36 V CB 2.098 33.961 31.823 0.066 0.000 1.058 36 V HN 0.742 nan 8.190 nan 0.000 0.440 40 V N 3.152 123.091 119.914 0.042 0.000 2.572 40 V HA 0.497 4.617 4.120 0.000 0.000 0.291 40 V C 0.997 177.125 176.094 0.055 0.000 1.039 40 V CA 0.172 62.500 62.300 0.046 0.000 1.055 40 V CB 1.262 33.118 31.823 0.055 0.000 0.969 40 V HN 0.971 nan 8.190 nan 0.000 0.482 41 T N 3.383 117.970 114.554 0.055 0.000 2.950 41 T HA 0.594 4.944 4.350 0.000 0.000 0.288 41 T C 1.171 175.910 174.700 0.066 0.000 1.035 41 T CA 0.090 62.223 62.100 0.056 0.000 1.028 41 T CB 1.765 70.661 68.868 0.047 0.000 1.109 41 T HN 0.791 nan 8.240 nan 0.000 0.514 42 A N 2.173 125.029 122.820 0.060 0.000 1.978 42 A HA 0.007 4.327 4.320 0.000 0.000 0.220 42 A C 1.239 178.860 177.584 0.063 0.000 1.170 42 A CA 1.328 53.402 52.037 0.062 0.000 0.636 42 A CB -0.726 18.303 19.000 0.048 0.000 0.810 42 A HN 0.817 nan 8.150 nan 0.000 0.448 46 N N 0.612 119.373 118.700 0.101 0.000 2.452 46 N HA 0.295 5.035 4.740 0.000 0.000 0.296 46 N C 1.125 176.623 175.510 -0.020 0.000 1.304 46 N CA 0.025 53.089 53.050 0.023 0.000 0.956 46 N CB 0.124 38.635 38.487 0.040 0.000 1.106 46 N HN 0.603 nan 8.380 nan 0.000 0.555 47 G N -2.029 106.705 108.800 -0.110 0.000 2.448 47 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 47 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 47 G C 0.650 175.427 174.900 -0.206 0.000 1.127 47 G CA 0.671 45.654 45.100 -0.194 0.000 0.766 47 G HN 0.643 nan 8.290 nan 0.000 0.552 48 H N 0.024 119.110 119.070 0.026 0.000 2.555 48 H HA 0.161 4.717 4.556 0.000 0.000 0.283 48 H C 0.843 176.224 175.328 0.088 0.000 1.037 48 H CA 0.427 56.503 56.048 0.046 0.000 1.169 48 H CB 0.089 29.868 29.762 0.030 0.000 1.375 48 H HN 0.439 nan 8.280 nan 0.000 0.582 49 Q N 0.107 119.998 119.800 0.151 0.000 2.481 49 Q HA -0.172 4.168 4.340 0.000 0.000 0.272 49 Q C -0.238 175.893 176.000 0.218 0.000 1.157 49 Q CA 0.877 56.780 55.803 0.167 0.000 0.935 49 Q CB -1.509 27.332 28.738 0.172 0.000 1.338 49 Q HN 0.514 nan 8.270 nan 0.000 0.494 50 S N -2.214 113.574 115.700 0.147 0.000 2.599 50 S HA 0.608 5.079 4.470 0.000 0.000 0.294 50 S C 0.079 174.702 174.600 0.038 0.000 1.094 50 S CA -0.771 57.449 58.200 0.034 0.000 0.931 50 S CB 2.294 65.432 63.200 -0.105 0.000 1.093 50 S HN 0.385 nan 8.310 nan 0.000 0.488 51 C N 5.066 124.357 119.300 -0.016 0.000 2.590 51 C HA 0.204 4.664 4.460 0.000 0.000 0.411 51 C C 1.010 176.000 174.990 -0.001 0.000 1.420 51 C CA -0.101 58.914 59.018 -0.005 0.000 1.643 51 C CB -1.767 25.947 27.740 -0.044 0.000 2.528 51 C HN 0.977 nan 8.230 nan 0.000 0.606 52 H N 4.351 123.432 119.070 0.018 0.000 2.707 52 H HA 0.175 4.731 4.556 0.000 0.000 0.359 52 H C 1.215 176.575 175.328 0.053 0.000 1.113 52 H CA -0.094 55.959 56.048 0.008 0.000 1.422 52 H CB 0.389 30.154 29.762 0.006 0.000 1.443 52 H HN 0.793 nan 8.280 nan 0.000 0.591 53 G N 2.006 110.851 108.800 0.075 0.000 2.550 53 G HA2 -0.343 3.617 3.960 0.000 0.000 0.222 53 G HA3 -0.343 3.617 3.960 0.000 0.000 0.222 53 G C 1.665 176.695 174.900 0.217 0.000 1.113 53 G CA 0.792 45.989 45.100 0.162 0.000 0.748 53 G HN 0.807 nan 8.290 nan 0.000 0.585 54 G N -0.623 108.291 108.800 0.191 0.000 2.422 54 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 54 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 54 G C 1.819 176.767 174.900 0.080 0.000 1.146 54 G CA 1.035 46.256 45.100 0.201 0.000 0.769 54 G HN 0.368 nan 8.290 nan 0.000 0.547 55 Q N -0.032 119.593 119.800 -0.292 0.000 2.046 55 Q HA 0.104 4.444 4.340 0.000 0.000 0.200 55 Q C 2.832 178.818 176.000 -0.022 0.000 0.975 55 Q CA 0.647 56.322 55.803 -0.214 0.000 0.836 55 Q CB -0.387 28.096 28.738 -0.426 0.000 0.896 55 Q HN 0.496 nan 8.270 nan 0.000 0.428 56 L N -0.448 120.803 121.223 0.047 0.000 2.042 56 L HA -0.198 4.143 4.340 0.000 0.000 0.210 56 L C 2.331 179.326 176.870 0.209 0.000 1.076 56 L CA 1.193 56.139 54.840 0.177 0.000 0.749 56 L CB -0.532 41.737 42.059 0.350 0.000 0.893 56 L HN 0.149 nan 8.230 nan 0.000 0.432 57 F N 0.325 120.378 119.950 0.172 0.000 2.102 57 F HA -0.234 4.293 4.527 0.000 0.000 0.298 57 F C 2.666 178.444 175.800 -0.037 0.000 1.105 57 F CA 1.767 59.851 58.000 0.141 0.000 1.239 57 F CB -0.095 39.012 39.000 0.179 0.000 0.991 57 F HN -0.078 nan 8.300 nan 0.000 0.474 58 S N 0.658 116.472 115.700 0.190 0.000 2.370 58 S HA -0.191 4.279 4.470 0.000 0.000 0.226 58 S C 1.842 176.387 174.600 -0.091 0.000 1.033 58 S CA 1.356 59.594 58.200 0.062 0.000 1.011 58 S CB -0.668 62.582 63.200 0.084 0.000 0.852 58 S HN 0.401 nan 8.310 nan 0.000 0.457 59 L N 2.075 123.237 121.223 -0.103 0.000 1.994 59 L HA -0.006 4.335 4.340 0.000 0.000 0.208 59 L C 2.351 179.072 176.870 -0.248 0.000 1.071 59 L CA 2.114 56.876 54.840 -0.130 0.000 0.745 59 L CB -1.273 40.731 42.059 -0.091 0.000 0.892 59 L HN 0.228 nan 8.230 nan 0.000 0.431 60 A N -0.734 121.803 122.820 -0.472 0.000 1.908 60 A HA -0.306 4.014 4.320 0.000 0.000 0.218 60 A C 2.101 179.375 177.584 -0.516 0.000 1.181 60 A CA 1.990 53.587 52.037 -0.734 0.000 0.627 60 A CB -1.163 16.788 19.000 -1.748 0.000 0.818 60 A HN 0.636 nan 8.150 nan 0.000 0.445 61 D N -1.192 118.890 120.400 -0.530 0.000 2.117 61 D HA -0.124 4.517 4.640 0.000 0.000 0.197 61 D C 1.895 178.115 176.300 -0.133 0.000 0.987 61 D CA 2.003 55.809 54.000 -0.323 0.000 0.829 61 D CB -0.141 40.480 40.800 -0.299 0.000 0.961 61 D HN 0.353 nan 8.370 nan 0.000 0.460 62 T N -0.551 113.897 114.554 -0.176 0.000 2.788 62 T HA -0.085 4.265 4.350 0.000 0.000 0.268 62 T C 1.920 176.516 174.700 -0.174 0.000 1.044 62 T CA 1.355 63.326 62.100 -0.214 0.000 1.139 62 T CB -0.451 68.322 68.868 -0.158 0.000 0.867 62 T HN 0.289 nan 8.240 nan 0.000 0.454 63 A N 0.973 123.756 122.820 -0.062 0.000 1.969 63 A HA 0.038 4.358 4.320 0.000 0.000 0.218 63 A C 1.979 179.582 177.584 0.031 0.000 1.169 63 A CA 1.105 53.172 52.037 0.050 0.000 0.635 63 A CB -0.825 18.181 19.000 0.010 0.000 0.810 63 A HN 0.529 nan 8.150 nan 0.000 0.445 64 F N 1.200 121.034 119.950 -0.192 0.000 2.146 64 F HA 0.008 4.535 4.527 0.000 0.000 0.298 64 F C 2.360 177.978 175.800 -0.303 0.000 1.096 64 F CA 1.144 58.986 58.000 -0.262 0.000 1.275 64 F CB -0.553 38.246 39.000 -0.336 0.000 1.008 64 F HN 0.219 nan 8.300 nan 0.000 0.480 65 A N -0.342 122.149 122.820 -0.548 0.000 1.902 65 A HA -0.194 4.126 4.320 0.000 0.000 0.217 65 A C 2.193 179.494 177.584 -0.472 0.000 1.181 65 A CA 1.705 53.348 52.037 -0.656 0.000 0.623 65 A CB -1.675 17.048 19.000 -0.462 0.000 0.818 65 A HN 0.621 nan 8.150 nan 0.000 0.443 66 Y N -0.382 119.757 120.300 -0.269 0.000 2.242 66 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 66 Y C 2.914 178.698 175.900 -0.192 0.000 1.137 66 Y CA 0.627 58.609 58.100 -0.196 0.000 1.181 66 Y CB -0.123 38.259 38.460 -0.131 0.000 0.989 66 Y HN 0.379 nan 8.280 nan 0.000 0.527 67 A N -0.906 121.898 122.820 -0.027 0.000 1.930 67 A HA -0.192 4.128 4.320 0.000 0.000 0.217 67 A C 2.182 179.745 177.584 -0.035 0.000 1.175 67 A CA 1.635 53.686 52.037 0.023 0.000 0.627 67 A CB -1.321 17.790 19.000 0.184 0.000 0.815 67 A HN 0.580 nan 8.150 nan 0.000 0.443 68 C N -0.128 118.984 119.300 -0.314 0.000 2.453 68 C HA -0.062 4.398 4.460 0.000 0.000 0.277 68 C C 2.511 177.414 174.990 -0.146 0.000 1.262 68 C CA 1.020 59.868 59.018 -0.284 0.000 1.718 68 C CB -1.376 26.007 27.740 -0.595 0.000 2.031 68 C HN 0.640 nan 8.230 nan 0.000 0.480 69 N N 1.697 120.301 118.700 -0.161 0.000 2.364 69 N HA -0.099 4.641 4.740 0.000 0.000 0.183 69 N C 1.862 177.340 175.510 -0.052 0.000 1.022 69 N CA 1.585 54.581 53.050 -0.090 0.000 0.883 69 N CB -0.589 37.855 38.487 -0.073 0.000 0.965 69 N HN 0.704 nan 8.380 nan 0.000 0.438 70 S N 0.715 116.384 115.700 -0.052 0.000 2.442 70 S HA -0.164 4.306 4.470 0.000 0.000 0.236 70 S C 1.323 175.886 174.600 -0.060 0.000 1.007 70 S CA 0.807 58.963 58.200 -0.075 0.000 0.965 70 S CB -0.244 62.885 63.200 -0.119 0.000 0.773 70 S HN 0.597 nan 8.310 nan 0.000 0.504 71 Q N -0.242 119.536 119.800 -0.037 0.000 2.135 71 Q HA 0.463 4.803 4.340 0.000 0.000 0.222 71 Q C 0.874 176.865 176.000 -0.015 0.000 0.808 71 Q CA -0.025 55.765 55.803 -0.022 0.000 1.049 71 Q CB -0.004 28.732 28.738 -0.003 0.000 1.168 71 Q HN 0.532 nan 8.270 nan 0.000 0.483 72 G N 1.973 110.758 108.800 -0.025 0.000 2.249 72 G HA2 -0.261 3.699 3.960 0.000 0.000 0.273 72 G HA3 -0.261 3.699 3.960 0.000 0.000 0.273 72 G C -0.011 174.882 174.900 -0.012 0.000 1.036 72 G CA 0.393 45.482 45.100 -0.019 0.000 0.824 72 G HN 0.450 nan 8.290 nan 0.000 0.504 73 L N 0.426 121.636 121.223 -0.022 0.000 2.825 73 L HA 0.578 4.918 4.340 0.000 0.000 0.236 73 L C 1.234 178.078 176.870 -0.045 0.000 1.301 73 L CA -0.417 54.419 54.840 -0.007 0.000 0.977 73 L CB 0.566 42.643 42.059 0.030 0.000 1.300 73 L HN 0.394 nan 8.230 nan 0.000 0.486 74 A N 1.484 124.274 122.820 -0.051 0.000 2.580 74 A HA 0.487 4.807 4.320 0.000 0.000 0.244 74 A C 0.492 178.050 177.584 -0.043 0.000 1.045 74 A CA 0.758 52.749 52.037 -0.078 0.000 0.761 74 A CB 0.061 19.036 19.000 -0.042 0.000 0.962 74 A HN 0.662 nan 8.150 nan 0.000 0.512 75 A N 2.291 125.061 122.820 -0.083 0.000 2.594 75 A HA 0.711 5.032 4.320 0.000 0.000 0.291 75 A C -0.856 176.802 177.584 0.123 0.000 1.105 75 A CA -0.458 51.603 52.037 0.041 0.000 0.694 75 A CB 1.257 20.308 19.000 0.086 0.000 1.291 75 A HN 1.315 nan 8.150 nan 0.000 0.410 76 V N 0.456 120.506 119.914 0.226 0.000 2.715 76 V HA 0.727 4.847 4.120 0.000 0.000 0.310 76 V C 0.683 176.927 176.094 0.249 0.000 1.054 76 V CA -0.321 62.125 62.300 0.245 0.000 0.928 76 V CB 1.762 33.682 31.823 0.162 0.000 1.007 76 V HN 1.495 nan 8.190 nan 0.000 0.437 77 A N 2.203 125.096 122.820 0.122 0.000 2.409 77 A HA 0.502 4.822 4.320 0.000 0.000 0.262 77 A C 1.091 178.702 177.584 0.044 0.000 1.113 77 A CA 0.424 52.422 52.037 -0.066 0.000 0.790 77 A CB 0.456 19.315 19.000 -0.235 0.000 1.046 77 A HN 1.204 nan 8.150 nan 0.000 0.496 78 S N 1.428 117.135 115.700 0.011 0.000 2.497 78 S HA 0.565 5.035 4.470 0.000 0.000 0.221 78 S C 0.605 175.211 174.600 0.010 0.000 1.037 78 S CA 0.592 58.813 58.200 0.035 0.000 0.920 78 S CB 0.001 63.145 63.200 -0.093 0.000 0.800 78 S HN 1.977 nan 8.310 nan 0.000 0.505 79 A N -0.385 122.425 122.820 -0.017 0.000 2.606 79 A HA 0.753 5.073 4.320 0.000 0.000 0.293 79 A C -1.269 176.315 177.584 -0.001 0.000 1.082 79 A CA -0.591 51.447 52.037 0.001 0.000 0.685 79 A CB 1.407 20.400 19.000 -0.012 0.000 1.284 79 A HN 0.742 nan 8.150 nan 0.000 0.408 80 C N 0.351 119.674 119.300 0.037 0.000 3.090 80 C HA 0.814 5.274 4.460 0.000 0.000 0.347 80 C C -0.625 174.390 174.990 0.041 0.000 1.147 80 C CA 0.080 59.130 59.018 0.052 0.000 1.305 80 C CB 1.020 28.848 27.740 0.148 0.000 1.692 80 C HN 1.050 nan 8.230 nan 0.000 0.506 81 T N 5.569 120.120 114.554 -0.004 0.000 2.856 81 T HA 0.735 5.085 4.350 0.000 0.000 0.283 81 T C -0.832 173.756 174.700 -0.187 0.000 1.008 81 T CA -0.245 61.816 62.100 -0.065 0.000 0.997 81 T CB 1.002 69.834 68.868 -0.061 0.000 0.992 81 T HN 0.583 nan 8.240 nan 0.000 0.454 82 I N 2.067 122.449 120.570 -0.313 0.000 2.619 82 I HA 0.409 4.579 4.170 0.000 0.000 0.292 82 I C -0.951 174.775 176.117 -0.651 0.000 1.100 82 I CA -0.918 59.954 61.300 -0.713 0.000 1.043 82 I CB 2.366 39.767 38.000 -0.998 0.000 1.239 82 I HN 0.438 nan 8.210 nan 0.000 0.420 83 D N 5.934 125.925 120.400 -0.682 0.000 2.408 83 D HA 0.383 5.023 4.640 0.000 0.000 0.243 83 D C -1.064 174.924 176.300 -0.520 0.000 1.075 83 D CA -0.184 53.560 54.000 -0.425 0.000 0.832 83 D CB 1.952 42.617 40.800 -0.226 0.000 1.162 83 D HN 0.151 nan 8.370 nan 0.000 0.515 84 F N 2.144 122.010 119.950 -0.141 0.000 2.391 84 F HA 0.248 4.775 4.527 0.000 0.000 0.359 84 F C 1.538 177.293 175.800 -0.076 0.000 1.122 84 F CA -0.557 57.377 58.000 -0.110 0.000 1.120 84 F CB 1.224 40.169 39.000 -0.092 0.000 1.142 84 F HN 0.208 nan 8.300 nan 0.000 0.483 85 L N 2.304 123.572 121.223 0.077 0.000 2.362 85 L HA 0.336 4.676 4.340 0.000 0.000 0.204 85 L C 0.483 177.380 176.870 0.044 0.000 1.060 85 L CA 0.308 55.174 54.840 0.043 0.000 0.827 85 L CB 0.077 42.143 42.059 0.012 0.000 1.027 85 L HN 0.445 nan 8.230 nan 0.000 0.474 86 R N -0.451 120.072 120.500 0.040 0.000 2.725 86 R HA 0.449 4.789 4.340 0.000 0.000 0.277 86 R C -2.659 173.604 176.300 -0.062 0.000 0.987 86 R CA -1.750 54.355 56.100 0.007 0.000 0.901 86 R CB 1.482 31.799 30.300 0.028 0.000 1.207 86 R HN -0.211 nan 8.270 nan 0.000 0.463 87 P HA 0.149 nan 4.420 nan 0.000 0.274 87 P C -0.446 176.511 177.300 -0.571 0.000 1.231 87 P CA -0.446 62.384 63.100 -0.450 0.000 0.790 87 P CB 0.771 32.025 31.700 -0.744 0.000 0.951 88 G N 1.909 110.462 108.800 -0.412 0.000 2.607 88 G HA2 0.455 4.415 3.960 0.000 0.000 0.332 88 G HA3 0.455 4.415 3.960 0.000 0.000 0.332 88 G C -0.662 174.088 174.900 -0.250 0.000 1.046 88 G CA -0.295 44.660 45.100 -0.242 0.000 1.099 88 G HN 0.261 nan 8.290 nan 0.000 0.451 89 F N 1.631 121.609 119.950 0.046 0.000 2.403 89 F HA 0.508 5.035 4.527 0.000 0.000 0.320 89 F C 1.253 177.076 175.800 0.039 0.000 1.176 89 F CA -0.481 57.545 58.000 0.042 0.000 1.206 89 F CB 0.982 40.003 39.000 0.036 0.000 1.235 89 F HN 0.530 nan 8.300 nan 0.000 0.565 90 A N 1.031 124.005 122.820 0.258 0.000 2.531 90 A HA 0.396 4.716 4.320 0.000 0.000 0.236 90 A C 1.286 178.947 177.584 0.128 0.000 1.062 90 A CA 0.535 52.661 52.037 0.149 0.000 0.760 90 A CB -0.873 18.198 19.000 0.119 0.000 0.995 90 A HN 1.504 nan 8.150 nan 0.000 0.501 91 G N 1.587 110.440 108.800 0.090 0.000 2.320 91 G HA2 -0.226 3.734 3.960 0.000 0.000 0.242 91 G HA3 -0.226 3.734 3.960 0.000 0.000 0.242 91 G C 0.071 175.016 174.900 0.074 0.000 1.033 91 G CA 0.447 45.590 45.100 0.071 0.000 0.620 91 G HN 0.874 nan 8.290 nan 0.000 0.517 92 D N 1.485 121.945 120.400 0.101 0.000 2.423 92 D HA 0.476 5.116 4.640 0.000 0.000 0.238 92 D C 0.412 176.750 176.300 0.063 0.000 1.142 92 D CA 0.879 54.935 54.000 0.093 0.000 0.884 92 D CB 0.862 41.735 40.800 0.121 0.000 1.199 92 D HN 0.136 nan 8.370 nan 0.000 0.438 93 T N 2.479 117.065 114.554 0.053 0.000 2.756 93 T HA 0.426 4.776 4.350 0.000 0.000 0.290 93 T C 0.163 174.885 174.700 0.037 0.000 0.985 93 T CA -0.618 61.506 62.100 0.039 0.000 0.955 93 T CB 0.328 69.215 68.868 0.032 0.000 0.930 93 T HN 0.063 nan 8.240 nan 0.000 0.451 94 L N 3.098 124.340 121.223 0.032 0.000 2.309 94 L HA 0.560 4.900 4.340 0.000 0.000 0.282 94 L C 0.400 177.282 176.870 0.021 0.000 1.036 94 L CA -0.757 54.100 54.840 0.029 0.000 0.806 94 L CB 1.371 43.447 42.059 0.028 0.000 1.220 94 L HN 0.509 nan 8.230 nan 0.000 0.429 95 T N 2.053 116.620 114.554 0.022 0.000 2.792 95 T HA 0.631 4.981 4.350 0.000 0.000 0.280 95 T C -0.282 174.426 174.700 0.014 0.000 0.990 95 T CA -0.498 61.612 62.100 0.017 0.000 0.960 95 T CB 1.680 70.559 68.868 0.018 0.000 0.939 95 T HN 0.657 nan 8.240 nan 0.000 0.439 96 A N 2.992 125.815 122.820 0.006 0.000 2.287 96 A HA 0.693 5.013 4.320 0.000 0.000 0.317 96 A C 0.118 177.710 177.584 0.014 0.000 1.220 96 A CA -0.688 51.343 52.037 -0.010 0.000 0.835 96 A CB 0.602 19.566 19.000 -0.060 0.000 1.180 96 A HN 0.683 nan 8.150 nan 0.000 0.500 97 T N 2.259 116.827 114.554 0.023 0.000 2.770 97 T HA 0.620 4.970 4.350 0.000 0.000 0.283 97 T C 0.044 174.787 174.700 0.071 0.000 0.988 97 T CA -0.002 62.129 62.100 0.052 0.000 0.957 97 T CB 1.309 70.192 68.868 0.025 0.000 0.930 97 T HN 1.017 nan 8.240 nan 0.000 0.443 98 A N 3.384 126.279 122.820 0.125 0.000 2.317 98 A HA 0.804 5.124 4.320 0.000 0.000 0.327 98 A C -0.391 177.340 177.584 0.246 0.000 1.178 98 A CA -0.715 51.430 52.037 0.179 0.000 0.817 98 A CB 1.364 20.479 19.000 0.192 0.000 1.189 98 A HN 0.661 nan 8.150 nan 0.000 0.489 99 Q N 1.577 121.524 119.800 0.244 0.000 2.315 99 Q HA 0.540 4.880 4.340 0.000 0.000 0.273 99 Q C -1.508 174.548 176.000 0.093 0.000 1.053 99 Q CA -0.474 55.444 55.803 0.192 0.000 0.817 99 Q CB 1.948 30.733 28.738 0.078 0.000 1.326 99 Q HN 0.632 nan 8.270 nan 0.000 0.423 100 V N 4.824 124.702 119.914 -0.060 0.000 2.637 100 V HA 0.284 4.404 4.120 0.000 0.000 0.296 100 V C 0.787 176.733 176.094 -0.246 0.000 1.046 100 V CA -0.231 61.755 62.300 -0.524 0.000 1.066 100 V CB 1.007 32.542 31.823 -0.480 0.000 0.968 100 V HN 0.810 nan 8.190 nan 0.000 0.483 101 R N 1.146 121.503 120.500 -0.239 0.000 2.316 101 R HA 0.247 4.587 4.340 0.000 0.000 0.201 101 R C 0.095 176.393 176.300 -0.002 0.000 0.888 101 R CA 0.166 56.221 56.100 -0.075 0.000 1.041 101 R CB 0.157 30.442 30.300 -0.024 0.000 1.115 101 R HN 0.938 nan 8.270 nan 0.000 0.559 102 H N -0.498 118.472 119.070 -0.166 0.000 3.086 102 H HA 0.374 4.930 4.556 0.000 0.000 0.353 102 H C -1.761 173.506 175.328 -0.102 0.000 1.134 102 H CA -0.524 55.464 56.048 -0.099 0.000 1.248 102 H CB 1.501 31.231 29.762 -0.054 0.000 1.878 102 H HN -0.282 nan 8.280 nan 0.000 0.527 103 Q N 3.581 122.955 119.800 -0.711 0.000 2.397 103 Q HA 0.506 4.846 4.340 0.000 0.000 0.260 103 Q C -0.532 175.179 176.000 -0.483 0.000 1.002 103 Q CA -0.142 55.411 55.803 -0.417 0.000 0.716 103 Q CB 1.489 30.102 28.738 -0.208 0.000 1.258 103 Q HN 0.902 nan 8.270 nan 0.000 0.477 104 G N 1.784 110.414 108.800 -0.285 0.000 2.543 104 G HA2 0.213 4.173 3.960 0.000 0.000 0.267 104 G HA3 0.213 4.173 3.960 0.000 0.000 0.267 104 G C 0.183 175.083 174.900 0.000 0.000 1.406 104 G CA -0.417 44.640 45.100 -0.073 0.000 1.048 104 G HN 0.613 nan 8.290 nan 0.000 0.548 105 K N -0.823 119.603 120.400 0.043 0.000 2.002 105 K HA -0.091 4.229 4.320 0.000 0.000 0.209 105 K C 2.471 179.110 176.600 0.065 0.000 1.048 105 K CA 1.734 58.048 56.287 0.045 0.000 0.930 105 K CB -0.057 32.473 32.500 0.050 0.000 0.714 105 K HN 0.428 nan 8.250 nan 0.000 0.438 106 Q N -0.570 119.285 119.800 0.092 0.000 2.353 106 Q HA 0.049 4.389 4.340 0.000 0.000 0.240 106 Q C 0.319 176.419 176.000 0.166 0.000 0.868 106 Q CA 0.369 56.248 55.803 0.126 0.000 0.944 106 Q CB 1.369 30.190 28.738 0.137 0.000 1.104 106 Q HN 0.279 nan 8.270 nan 0.000 0.531 107 T N -2.638 112.003 114.554 0.145 0.000 2.910 107 T HA 0.857 5.207 4.350 0.000 0.000 0.287 107 T C 0.121 174.924 174.700 0.173 0.000 1.050 107 T CA -0.440 61.748 62.100 0.147 0.000 1.011 107 T CB 2.059 70.976 68.868 0.083 0.000 1.195 107 T HN 0.147 nan 8.240 nan 0.000 0.540 108 G N -0.806 108.124 108.800 0.216 0.000 2.645 108 G HA2 0.606 4.566 3.960 0.000 0.000 0.292 108 G HA3 0.606 4.566 3.960 0.000 0.000 0.292 108 G C -1.952 173.109 174.900 0.268 0.000 1.415 108 G CA -0.766 44.482 45.100 0.246 0.000 0.785 108 G HN 0.951 nan 8.290 nan 0.000 0.483 109 V N 0.278 120.301 119.914 0.182 0.000 2.623 109 V HA 0.552 4.673 4.120 0.000 0.000 0.304 109 V C -1.543 174.566 176.094 0.025 0.000 1.054 109 V CA -0.719 61.675 62.300 0.157 0.000 0.882 109 V CB 1.368 33.245 31.823 0.092 0.000 1.002 109 V HN 0.655 nan 8.190 nan 0.000 0.424 110 Y N 1.460 121.829 120.300 0.116 0.000 2.446 110 Y HA 0.616 5.166 4.550 0.000 0.000 0.345 110 Y C 0.014 175.961 175.900 0.079 0.000 0.984 110 Y CA -0.889 57.294 58.100 0.139 0.000 1.058 110 Y CB 1.828 40.462 38.460 0.290 0.000 1.220 110 Y HN 0.519 nan 8.280 nan 0.000 0.455 111 D N 2.725 123.243 120.400 0.196 0.000 2.192 111 D HA 0.587 5.227 4.640 0.000 0.000 0.246 111 D C -1.040 175.345 176.300 0.141 0.000 1.042 111 D CA -0.142 53.935 54.000 0.129 0.000 0.847 111 D CB 1.583 42.425 40.800 0.071 0.000 1.186 111 D HN 0.418 nan 8.370 nan 0.000 0.461 112 I N 1.602 122.248 120.570 0.126 0.000 2.569 112 I HA 0.256 4.426 4.170 0.000 0.000 0.290 112 I C -0.272 175.923 176.117 0.130 0.000 1.088 112 I CA -0.678 60.671 61.300 0.081 0.000 1.047 112 I CB 2.440 40.398 38.000 -0.070 0.000 1.237 112 I HN 0.167 nan 8.210 nan 0.000 0.421 113 E N 6.930 127.179 120.200 0.081 0.000 2.222 113 E HA 0.653 5.003 4.350 0.000 0.000 0.267 113 E C -1.581 175.061 176.600 0.069 0.000 0.884 113 E CA -0.619 55.836 56.400 0.091 0.000 0.764 113 E CB 1.896 31.625 29.700 0.049 0.000 1.169 113 E HN 0.525 nan 8.360 nan 0.000 0.413 114 I N 5.166 125.796 120.570 0.099 0.000 2.406 114 I HA 0.346 4.516 4.170 0.000 0.000 0.290 114 I C -0.264 175.888 176.117 0.059 0.000 0.999 114 I CA -1.010 60.334 61.300 0.073 0.000 1.124 114 I CB 1.608 39.675 38.000 0.112 0.000 1.289 114 I HN 0.397 nan 8.210 nan 0.000 0.441 115 V N 2.817 122.756 119.914 0.041 0.000 3.046 115 V HA 0.683 4.803 4.120 0.000 0.000 0.316 115 V C -0.637 175.479 176.094 0.038 0.000 1.104 115 V CA -0.728 61.594 62.300 0.037 0.000 1.006 115 V CB 1.900 33.739 31.823 0.027 0.000 1.058 115 V HN 0.831 nan 8.190 nan 0.000 0.440 116 N N 1.576 120.301 118.700 0.042 0.000 2.538 116 N HA 0.259 4.999 4.740 0.000 0.000 0.292 116 N C 1.012 176.547 175.510 0.043 0.000 1.262 116 N CA -0.221 52.859 53.050 0.049 0.000 0.976 116 N CB 0.122 38.650 38.487 0.067 0.000 1.161 116 N HN 0.796 nan 8.380 nan 0.000 0.598 117 Q N -0.805 119.023 119.800 0.047 0.000 2.297 117 Q HA -0.210 4.130 4.340 0.000 0.000 0.208 117 Q C 0.439 176.460 176.000 0.034 0.000 0.981 117 Q CA 1.651 57.476 55.803 0.038 0.000 0.876 117 Q CB -0.665 28.097 28.738 0.039 0.000 0.921 117 Q HN 0.804 nan 8.270 nan 0.000 0.446 118 Q N 0.315 120.139 119.800 0.041 0.000 2.365 118 Q HA 0.046 4.386 4.340 0.000 0.000 0.203 118 Q C -0.187 175.831 176.000 0.030 0.000 0.929 118 Q CA -0.036 55.788 55.803 0.035 0.000 0.948 118 Q CB 0.356 29.120 28.738 0.043 0.000 1.043 118 Q HN 0.308 nan 8.270 nan 0.000 0.505 119 Q N -0.670 119.147 119.800 0.028 0.000 2.452 119 Q HA -0.186 4.154 4.340 0.000 0.000 0.248 119 Q C -0.736 175.278 176.000 0.024 0.000 0.874 119 Q CA 1.219 57.036 55.803 0.022 0.000 1.208 119 Q CB -1.649 27.098 28.738 0.015 0.000 1.569 119 Q HN 0.453 nan 8.270 nan 0.000 0.579 120 K N 0.831 121.250 120.400 0.032 0.000 2.118 120 K HA 0.392 4.712 4.320 0.000 0.000 0.267 120 K C 0.148 176.768 176.600 0.033 0.000 0.991 120 K CA -0.289 56.018 56.287 0.032 0.000 0.916 120 K CB 0.873 33.398 32.500 0.042 0.000 1.041 120 K HN -0.097 nan 8.250 nan 0.000 0.455 121 T N 1.808 116.378 114.554 0.027 0.000 2.834 121 T HA 0.034 4.384 4.350 0.000 0.000 0.298 121 T C 1.343 176.061 174.700 0.030 0.000 0.966 121 T CA -0.364 61.751 62.100 0.026 0.000 1.141 121 T CB 0.854 69.732 68.868 0.016 0.000 0.905 121 T HN 0.268 nan 8.240 nan 0.000 0.535 122 V N 2.154 122.092 119.914 0.039 0.000 2.492 122 V HA 0.433 4.553 4.120 0.000 0.000 0.241 122 V C 0.956 177.077 176.094 0.046 0.000 1.041 122 V CA 1.092 63.419 62.300 0.045 0.000 1.057 122 V CB -0.130 31.725 31.823 0.054 0.000 0.711 122 V HN 1.021 nan 8.190 nan 0.000 0.468 123 A N -0.472 122.373 122.820 0.043 0.000 2.604 123 A HA 0.763 5.083 4.320 0.000 0.000 0.295 123 A C -1.638 175.935 177.584 -0.019 0.000 1.067 123 A CA -0.421 51.579 52.037 -0.062 0.000 0.683 123 A CB 1.380 20.322 19.000 -0.098 0.000 1.281 123 A HN 0.163 nan 8.150 nan 0.000 0.407 124 L N 1.180 122.287 121.223 -0.192 0.000 2.356 124 L HA 0.701 5.041 4.340 0.000 0.000 0.277 124 L C -1.427 175.309 176.870 -0.223 0.000 0.996 124 L CA -0.310 54.485 54.840 -0.074 0.000 0.822 124 L CB 1.609 43.616 42.059 -0.086 0.000 1.256 124 L HN 0.664 nan 8.230 nan 0.000 0.413 125 F N 1.665 121.540 119.950 -0.126 0.000 2.546 125 F HA 0.680 5.207 4.527 0.000 0.000 0.320 125 F C 0.052 175.801 175.800 -0.085 0.000 1.076 125 F CA -0.794 57.127 58.000 -0.133 0.000 0.928 125 F CB 2.012 40.916 39.000 -0.160 0.000 1.189 125 F HN 0.317 nan 8.300 nan 0.000 0.465 126 R N 1.082 121.642 120.500 0.099 0.000 2.518 126 R HA 0.673 5.013 4.340 0.000 0.000 0.296 126 R C -1.108 175.210 176.300 0.031 0.000 1.080 126 R CA -0.419 55.717 56.100 0.059 0.000 0.922 126 R CB 1.367 31.678 30.300 0.017 0.000 1.184 126 R HN 0.900 nan 8.270 nan 0.000 0.445 127 G N 2.569 111.378 108.800 0.015 0.000 2.481 127 G HA2 0.336 4.296 3.960 0.000 0.000 0.315 127 G HA3 0.336 4.296 3.960 0.000 0.000 0.315 127 G C -1.486 173.408 174.900 -0.011 0.000 1.231 127 G CA -0.646 44.415 45.100 -0.065 0.000 0.968 127 G HN 0.432 nan 8.290 nan 0.000 0.482 128 K N 0.191 120.569 120.400 -0.036 0.000 2.159 128 K HA 0.538 4.858 4.320 0.000 0.000 0.266 128 K C 0.101 176.701 176.600 -0.000 0.000 0.975 128 K CA -0.443 55.851 56.287 0.012 0.000 0.865 128 K CB 1.087 33.568 32.500 -0.032 0.000 1.087 128 K HN 0.589 nan 8.250 nan 0.000 0.446 129 S N 2.492 118.274 115.700 0.136 0.000 2.593 129 S HA 0.365 4.835 4.470 0.000 0.000 0.297 129 S C -0.726 173.967 174.600 0.155 0.000 1.112 129 S CA -0.898 57.432 58.200 0.217 0.000 1.043 129 S CB 1.350 64.837 63.200 0.478 0.000 1.054 129 S HN 0.617 nan 8.310 nan 0.000 0.516 130 H N 1.679 120.849 119.070 0.166 0.000 2.511 130 H HA 0.603 5.159 4.556 0.000 0.000 0.328 130 H C 0.209 175.603 175.328 0.109 0.000 1.044 130 H CA 0.131 56.251 56.048 0.119 0.000 1.212 130 H CB 0.888 30.704 29.762 0.092 0.000 1.428 130 H HN 0.828 nan 8.280 nan 0.000 0.483 131 R N 0.000 120.671 120.500 0.285 0.000 2.786 131 R HA 0.000 4.340 4.340 0.000 0.000 0.208 131 R CA 0.000 56.195 56.100 0.159 0.000 0.921 131 R CB 0.000 30.361 30.300 0.101 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535