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 1k59_1_A DATA FIRST_RESID 2 DATA SEQUENCE DNSRYTHFLT QHYDAKPQGR DDRYcESIMR RRGLTSPcKD INTFIHGNKR DATA SEQUENCE SIKAIcENKN GNPHRENLRI SKSSFQVTTc KLHGGSPWPP cQYRATAGFR DATA SEQUENCE NVVVAcENGL PVHLDGSIFR RP 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.389 176.300 0.149 0.000 2.045 2 D CA 0.000 54.078 54.000 0.130 0.000 0.868 2 D CB 0.000 40.982 40.800 0.304 0.000 0.688 3 N N -0.064 118.709 118.700 0.123 0.000 2.317 3 N HA 0.163 4.866 4.740 -0.062 0.000 0.245 3 N C 1.794 177.394 175.510 0.150 0.000 1.294 3 N CA 0.551 53.667 53.050 0.110 0.000 0.924 3 N CB 1.019 39.550 38.487 0.073 0.000 1.186 3 N HN 0.433 nan 8.380 nan 0.000 0.495 4 S N 0.466 116.231 115.700 0.108 0.000 2.402 4 S HA -0.217 4.216 4.470 -0.062 0.000 0.233 4 S C 1.656 176.347 174.600 0.152 0.000 1.030 4 S CA 1.119 59.384 58.200 0.107 0.000 1.003 4 S CB -0.262 62.975 63.200 0.062 0.000 0.813 4 S HN 0.497 nan 8.310 nan 0.000 0.477 5 R N -0.529 120.067 120.500 0.160 0.000 2.092 5 R HA 0.010 4.313 4.340 -0.062 0.000 0.231 5 R C 2.319 178.793 176.300 0.291 0.000 1.119 5 R CA 1.407 57.633 56.100 0.210 0.000 0.970 5 R CB -0.473 29.922 30.300 0.158 0.000 0.864 5 R HN 0.604 nan 8.270 nan 0.000 0.440 6 Y N 1.198 121.575 120.300 0.128 0.000 2.200 6 Y HA -0.151 4.362 4.550 -0.063 0.000 0.290 6 Y C 2.145 178.169 175.900 0.207 0.000 1.137 6 Y CA 1.553 59.731 58.100 0.130 0.000 1.163 6 Y CB -0.533 37.955 38.460 0.047 0.000 0.988 6 Y HN -0.132 nan 8.280 nan 0.000 0.518 7 T N -0.049 114.523 114.554 0.031 0.000 2.720 7 T HA -0.244 4.069 4.350 -0.062 0.000 0.268 7 T C 1.850 176.561 174.700 0.019 0.000 1.037 7 T CA 1.824 63.888 62.100 -0.061 0.000 1.144 7 T CB -0.589 68.312 68.868 0.055 0.000 0.864 7 T HN 0.604 nan 8.240 nan 0.000 0.444 8 H N -0.516 118.574 119.070 0.033 0.000 2.389 8 H HA -0.085 4.435 4.556 -0.060 0.000 0.299 8 H C 2.235 177.597 175.328 0.056 0.000 1.081 8 H CA 1.440 57.512 56.048 0.039 0.000 1.345 8 H CB -0.242 29.561 29.762 0.068 0.000 1.393 8 H HN 0.434 nan 8.280 nan 0.000 0.520 9 F N 1.464 121.378 119.950 -0.059 0.000 2.095 9 F HA -0.204 4.285 4.527 -0.062 0.000 0.298 9 F C 2.222 177.970 175.800 -0.086 0.000 1.104 9 F CA 1.215 59.198 58.000 -0.028 0.000 1.232 9 F CB -0.583 38.454 39.000 0.061 0.000 0.987 9 F HN 0.050 nan 8.300 nan 0.000 0.475 10 L N -0.370 120.764 121.223 -0.149 0.000 2.046 10 L HA -0.222 4.081 4.340 -0.062 0.000 0.208 10 L C 2.360 179.140 176.870 -0.149 0.000 1.077 10 L CA 1.787 56.519 54.840 -0.180 0.000 0.747 10 L CB -1.278 40.674 42.059 -0.178 0.000 0.896 10 L HN 0.166 nan 8.230 nan 0.000 0.432 11 T N -0.922 113.525 114.554 -0.179 0.000 2.788 11 T HA -0.198 4.114 4.350 -0.062 0.000 0.268 11 T C 1.856 176.410 174.700 -0.243 0.000 1.044 11 T CA 1.257 63.263 62.100 -0.157 0.000 1.139 11 T CB -0.099 68.690 68.868 -0.132 0.000 0.867 11 T HN 0.418 nan 8.240 nan 0.000 0.454 12 Q N -0.546 118.949 119.800 -0.508 0.000 2.354 12 Q HA 0.044 4.347 4.340 -0.062 0.000 0.203 12 Q C 1.030 176.337 176.000 -1.155 0.000 0.933 12 Q CA 0.728 56.049 55.803 -0.803 0.000 0.901 12 Q CB 0.329 28.412 28.738 -1.092 0.000 1.007 12 Q HN 0.626 nan 8.270 nan 0.000 0.495 13 H N -2.140 116.593 119.070 -0.563 0.000 3.230 13 H HA 0.146 4.663 4.556 -0.064 0.000 0.259 13 H C -1.042 174.119 175.328 -0.279 0.000 1.195 13 H CA -0.103 55.551 56.048 -0.656 0.000 1.112 13 H CB 0.674 29.835 29.762 -1.003 0.000 1.638 13 H HN 0.060 nan 8.280 nan 0.000 0.624 14 Y N 1.694 121.925 120.300 -0.116 0.000 2.361 14 Y HA 0.418 4.934 4.550 -0.057 0.000 0.337 14 Y C -1.344 174.607 175.900 0.085 0.000 0.965 14 Y CA -1.293 56.791 58.100 -0.026 0.000 1.091 14 Y CB 1.575 39.989 38.460 -0.078 0.000 1.182 14 Y HN -0.097 nan 8.280 nan 0.000 0.450 15 D N 4.611 124.733 120.400 -0.463 0.000 2.336 15 D HA 0.436 5.039 4.640 -0.062 0.000 0.248 15 D C 0.524 176.563 176.300 -0.435 0.000 1.326 15 D CA 0.340 54.111 54.000 -0.382 0.000 0.973 15 D CB 1.340 42.092 40.800 -0.079 0.000 1.255 15 D HN 0.755 nan 8.370 nan 0.000 0.558 16 A N 4.003 126.333 122.820 -0.817 0.000 1.881 16 A HA -0.185 4.097 4.320 -0.062 0.000 0.219 16 A C 0.523 178.042 177.584 -0.109 0.000 1.215 16 A CA 1.538 53.331 52.037 -0.406 0.000 0.648 16 A CB -0.099 18.814 19.000 -0.145 0.000 0.832 16 A HN 0.465 nan 8.150 nan 0.000 0.455 17 K N -0.005 120.318 120.400 -0.129 0.000 2.675 17 K HA 0.402 4.685 4.320 -0.062 0.000 0.224 17 K C -2.972 173.514 176.600 -0.190 0.000 1.003 17 K CA -1.319 54.889 56.287 -0.132 0.000 1.034 17 K CB 1.956 34.411 32.500 -0.075 0.000 1.218 17 K HN 0.304 nan 8.250 nan 0.000 0.507 18 P HA 0.211 nan 4.420 nan 0.000 0.278 18 P C -0.254 176.837 177.300 -0.348 0.000 1.258 18 P CA -0.459 62.414 63.100 -0.377 0.000 0.811 18 P CB 1.495 32.726 31.700 -0.780 0.000 1.063 19 Q N 0.795 120.425 119.800 -0.282 0.000 1.900 19 Q HA 0.302 4.604 4.340 -0.062 0.000 0.322 19 Q C 0.829 176.673 176.000 -0.261 0.000 0.959 19 Q CA 0.922 56.599 55.803 -0.210 0.000 0.866 19 Q CB -1.111 27.556 28.738 -0.118 0.000 1.196 19 Q HN 0.671 nan 8.270 nan 0.000 0.458 20 G N 0.237 108.912 108.800 -0.209 0.000 2.420 20 G HA2 0.447 4.370 3.960 -0.062 0.000 0.284 20 G HA3 0.447 4.370 3.960 -0.062 0.000 0.284 20 G C -0.824 173.876 174.900 -0.333 0.000 1.177 20 G CA -0.418 44.564 45.100 -0.196 0.000 0.841 20 G HN 0.241 nan 8.290 nan 0.000 0.527 21 R N 1.236 121.548 120.500 -0.313 0.000 3.472 21 R HA 0.213 4.516 4.340 -0.062 0.000 0.322 21 R C -0.382 175.867 176.300 -0.086 0.000 1.330 21 R CA -0.546 55.312 56.100 -0.403 0.000 1.387 21 R CB 0.437 30.503 30.300 -0.391 0.000 1.446 21 R HN 0.744 nan 8.270 nan 0.000 0.628 22 D N -1.523 118.879 120.400 0.003 0.000 2.529 22 D HA 0.079 4.682 4.640 -0.062 0.000 0.273 22 D C 0.346 176.722 176.300 0.126 0.000 1.197 22 D CA -0.625 53.408 54.000 0.055 0.000 1.070 22 D CB 0.640 41.457 40.800 0.027 0.000 1.134 22 D HN -0.203 nan 8.370 nan 0.000 0.590 23 D N -0.715 119.740 120.400 0.092 0.000 2.133 23 D HA -0.194 4.408 4.640 -0.062 0.000 0.195 23 D C 2.093 178.454 176.300 0.103 0.000 0.997 23 D CA 1.783 55.844 54.000 0.102 0.000 0.840 23 D CB -0.231 40.607 40.800 0.064 0.000 0.947 23 D HN 0.582 nan 8.370 nan 0.000 0.452 24 R N 0.003 120.551 120.500 0.081 0.000 2.120 24 R HA -0.183 4.120 4.340 -0.062 0.000 0.234 24 R C 2.344 178.677 176.300 0.054 0.000 1.123 24 R CA 1.077 57.213 56.100 0.059 0.000 0.975 24 R CB -1.141 29.184 30.300 0.042 0.000 0.866 24 R HN 0.309 nan 8.270 nan 0.000 0.446 25 Y N 1.769 122.045 120.300 -0.040 0.000 2.128 25 Y HA -0.251 4.274 4.550 -0.041 0.000 0.284 25 Y C 2.366 178.204 175.900 -0.103 0.000 1.154 25 Y CA 1.409 59.459 58.100 -0.084 0.000 1.149 25 Y CB -0.650 37.752 38.460 -0.097 0.000 0.976 25 Y HN 0.111 nan 8.280 nan 0.000 0.505 26 c N 0.944 119.471 118.600 -0.123 0.000 2.413 26 c HA -0.201 4.331 4.570 -0.062 0.000 0.277 26 c C 2.611 176.559 174.090 -0.237 0.000 1.228 26 c CA 1.720 57.911 56.329 -0.230 0.000 1.731 26 c CB -1.105 41.422 42.510 0.028 0.000 2.042 26 c HN 0.660 nan 8.230 nan 0.000 0.468 27 E N 0.020 120.207 120.200 -0.021 0.000 2.118 27 E HA -0.212 4.100 4.350 -0.062 0.000 0.195 27 E C 2.304 178.872 176.600 -0.053 0.000 0.992 27 E CA 1.581 58.025 56.400 0.074 0.000 0.804 27 E CB -0.197 29.570 29.700 0.113 0.000 0.741 27 E HN 0.612 nan 8.360 nan 0.000 0.458 28 S N 0.413 116.028 115.700 -0.142 0.000 2.362 28 S HA -0.070 4.363 4.470 -0.062 0.000 0.221 28 S C 2.003 176.447 174.600 -0.259 0.000 1.032 28 S CA 0.550 58.651 58.200 -0.165 0.000 0.973 28 S CB -0.080 63.031 63.200 -0.149 0.000 0.849 28 S HN 0.297 nan 8.310 nan 0.000 0.465 29 I N 1.074 121.360 120.570 -0.473 0.000 2.394 29 I HA -0.108 4.025 4.170 -0.062 0.000 0.251 29 I C 2.021 177.926 176.117 -0.353 0.000 1.136 29 I CA 1.062 62.029 61.300 -0.556 0.000 1.425 29 I CB -0.086 37.263 38.000 -1.085 0.000 1.079 29 I HN 0.325 nan 8.210 nan 0.000 0.425 30 M N -0.180 119.241 119.600 -0.297 0.000 2.229 30 M HA -0.176 4.267 4.480 -0.062 0.000 0.264 30 M C 2.342 178.589 176.300 -0.088 0.000 1.063 30 M CA 1.561 56.749 55.300 -0.187 0.000 1.114 30 M CB -1.245 31.132 32.600 -0.372 0.000 1.387 30 M HN 0.237 nan 8.290 nan 0.000 0.420 31 R N -0.409 120.046 120.500 -0.074 0.000 2.057 31 R HA -0.070 4.232 4.340 -0.062 0.000 0.229 31 R C 2.355 178.627 176.300 -0.046 0.000 1.136 31 R CA 1.221 57.304 56.100 -0.028 0.000 0.952 31 R CB -0.146 30.143 30.300 -0.018 0.000 0.848 31 R HN 0.203 nan 8.270 nan 0.000 0.430 32 R N 0.144 120.593 120.500 -0.084 0.000 2.139 32 R HA -0.087 4.215 4.340 -0.062 0.000 0.243 32 R C 1.328 177.586 176.300 -0.070 0.000 1.145 32 R CA 1.393 57.442 56.100 -0.085 0.000 0.976 32 R CB 0.149 30.371 30.300 -0.131 0.000 0.866 32 R HN 0.003 nan 8.270 nan 0.000 0.449 33 R N -0.751 119.704 120.500 -0.074 0.000 2.359 33 R HA 0.152 4.455 4.340 -0.062 0.000 0.231 33 R C 0.452 176.733 176.300 -0.032 0.000 0.913 33 R CA 0.634 56.704 56.100 -0.050 0.000 1.075 33 R CB 0.353 30.637 30.300 -0.028 0.000 1.087 33 R HN 0.413 nan 8.270 nan 0.000 0.515 34 G N 1.710 110.499 108.800 -0.019 0.000 2.295 34 G HA2 -0.241 3.682 3.960 -0.062 0.000 0.287 34 G HA3 -0.241 3.682 3.960 -0.062 0.000 0.287 34 G C 0.269 175.171 174.900 0.004 0.000 1.055 34 G CA 0.111 45.213 45.100 0.004 0.000 0.922 34 G HN 0.370 nan 8.290 nan 0.000 0.503 35 L N 0.332 121.549 121.223 -0.011 0.000 3.017 35 L HA 0.290 4.592 4.340 -0.062 0.000 0.255 35 L C 1.540 178.422 176.870 0.021 0.000 1.247 35 L CA 0.545 55.374 54.840 -0.018 0.000 1.038 35 L CB 0.275 42.292 42.059 -0.070 0.000 1.380 35 L HN 0.380 nan 8.230 nan 0.000 0.548 36 T N -5.269 109.309 114.554 0.040 0.000 3.200 36 T HA 0.171 4.483 4.350 -0.062 0.000 0.284 36 T C 0.478 175.213 174.700 0.059 0.000 1.009 36 T CA -0.260 61.880 62.100 0.067 0.000 0.907 36 T CB 0.481 69.408 68.868 0.099 0.000 1.120 36 T HN 0.021 nan 8.240 nan 0.000 0.534 37 S N 3.279 119.004 115.700 0.041 0.000 2.356 37 S HA 0.477 4.910 4.470 -0.062 0.000 0.171 37 S C -2.639 171.968 174.600 0.012 0.000 1.399 37 S CA -0.925 57.346 58.200 0.118 0.000 1.225 37 S CB 0.532 63.878 63.200 0.244 0.000 1.271 37 S HN 0.370 nan 8.310 nan 0.000 0.427 38 P HA 0.433 nan 4.420 nan 0.000 0.277 38 P C -0.409 176.706 177.300 -0.308 0.000 1.271 38 P CA -0.527 62.141 63.100 -0.720 0.000 0.795 38 P CB 0.345 31.362 31.700 -1.138 0.000 1.101 39 c N 0.759 119.192 118.600 -0.277 0.000 2.633 39 c HA 0.148 4.681 4.570 -0.062 0.000 0.415 39 c C 1.137 175.206 174.090 -0.036 0.000 1.393 39 c CA -0.278 56.008 56.329 -0.071 0.000 1.700 39 c CB -1.638 40.810 42.510 -0.103 0.000 2.541 39 c HN 0.491 nan 8.230 nan 0.000 0.603 40 K N 1.889 122.339 120.400 0.083 0.000 2.350 40 K HA 0.026 4.309 4.320 -0.062 0.000 0.279 40 K C 0.958 177.642 176.600 0.140 0.000 1.027 40 K CA -0.029 56.293 56.287 0.059 0.000 0.969 40 K CB 0.482 32.994 32.500 0.020 0.000 0.954 40 K HN 0.737 nan 8.250 nan 0.000 0.474 41 D N 3.088 123.525 120.400 0.061 0.000 2.144 41 D HA -0.072 4.531 4.640 -0.062 0.000 0.199 41 D C 0.013 176.395 176.300 0.138 0.000 0.984 41 D CA 1.179 55.218 54.000 0.065 0.000 0.834 41 D CB 0.227 41.040 40.800 0.022 0.000 0.955 41 D HN 0.470 nan 8.370 nan 0.000 0.465 42 I N -1.116 119.524 120.570 0.117 0.000 2.787 42 I HA 0.333 4.466 4.170 -0.062 0.000 0.294 42 I C -2.007 174.119 176.117 0.016 0.000 1.365 42 I CA -0.787 60.575 61.300 0.104 0.000 1.029 42 I CB 1.817 39.869 38.000 0.088 0.000 1.313 42 I HN -0.142 nan 8.210 nan 0.000 0.431 43 N N 3.049 121.712 118.700 -0.062 0.000 2.371 43 N HA 0.541 5.244 4.740 -0.062 0.000 0.280 43 N C -1.843 173.482 175.510 -0.308 0.000 1.084 43 N CA -0.275 52.646 53.050 -0.214 0.000 0.892 43 N CB 2.414 40.684 38.487 -0.362 0.000 1.653 43 N HN 0.488 nan 8.380 nan 0.000 0.480 44 T N 2.572 116.902 114.554 -0.373 0.000 2.823 44 T HA 0.529 4.842 4.350 -0.062 0.000 0.279 44 T C -1.013 173.346 174.700 -0.568 0.000 0.998 44 T CA -0.165 61.658 62.100 -0.461 0.000 0.994 44 T CB 0.271 68.719 68.868 -0.700 0.000 0.960 44 T HN 0.247 nan 8.240 nan 0.000 0.448 45 F N 2.037 121.831 119.950 -0.261 0.000 2.443 45 F HA 0.604 5.095 4.527 -0.060 0.000 0.335 45 F C 0.309 175.800 175.800 -0.515 0.000 1.104 45 F CA -1.112 56.713 58.000 -0.292 0.000 1.013 45 F CB 0.999 39.896 39.000 -0.172 0.000 1.136 45 F HN 0.330 nan 8.300 nan 0.000 0.470 46 I N 3.485 123.904 120.570 -0.252 0.000 2.437 46 I HA 0.322 4.455 4.170 -0.062 0.000 0.298 46 I C -0.224 175.729 176.117 -0.275 0.000 0.984 46 I CA -0.636 60.494 61.300 -0.284 0.000 1.214 46 I CB 1.056 38.968 38.000 -0.147 0.000 1.365 46 I HN 0.498 nan 8.210 nan 0.000 0.469 47 H N 3.088 122.273 119.070 0.191 0.000 2.710 47 H HA 0.820 5.351 4.556 -0.042 0.000 0.361 47 H C 0.372 175.889 175.328 0.315 0.000 1.175 47 H CA -0.445 55.688 56.048 0.141 0.000 1.206 47 H CB 1.765 31.564 29.762 0.061 0.000 1.750 47 H HN 0.832 nan 8.280 nan 0.000 0.553 48 G N 1.068 110.106 108.800 0.396 0.000 2.384 48 G HA2 -0.191 3.732 3.960 -0.062 0.000 0.204 48 G HA3 -0.191 3.732 3.960 -0.062 0.000 0.204 48 G C -0.914 174.256 174.900 0.450 0.000 1.237 48 G CA -0.461 44.870 45.100 0.386 0.000 1.060 48 G HN 0.895 nan 8.290 nan 0.000 0.514 49 N N 0.622 119.541 118.700 0.366 0.000 2.473 49 N HA 0.349 5.052 4.740 -0.062 0.000 0.291 49 N C 0.946 176.586 175.510 0.217 0.000 1.083 49 N CA -0.173 53.059 53.050 0.303 0.000 0.951 49 N CB 1.852 40.456 38.487 0.194 0.000 1.164 49 N HN 0.761 nan 8.380 nan 0.000 0.480 50 K N 0.928 121.355 120.400 0.046 0.000 2.152 50 K HA -0.209 4.074 4.320 -0.062 0.000 0.206 50 K C 1.632 178.241 176.600 0.016 0.000 1.048 50 K CA 1.245 57.436 56.287 -0.160 0.000 0.933 50 K CB -0.018 32.373 32.500 -0.182 0.000 0.721 50 K HN 0.474 nan 8.250 nan 0.000 0.447 51 R N 1.255 121.796 120.500 0.068 0.000 2.096 51 R HA -0.111 4.192 4.340 -0.062 0.000 0.240 51 R C 2.068 178.428 176.300 0.099 0.000 1.139 51 R CA 2.161 58.304 56.100 0.072 0.000 0.952 51 R CB -0.600 29.743 30.300 0.072 0.000 0.854 51 R HN 0.010 nan 8.270 nan 0.000 0.436 52 S N -0.191 115.609 115.700 0.167 0.000 2.402 52 S HA -0.014 4.419 4.470 -0.062 0.000 0.229 52 S C 1.848 176.639 174.600 0.319 0.000 1.021 52 S CA 1.263 59.612 58.200 0.247 0.000 0.974 52 S CB -0.205 63.183 63.200 0.313 0.000 0.800 52 S HN 0.298 nan 8.310 nan 0.000 0.484 53 I N 1.298 122.000 120.570 0.219 0.000 2.233 53 I HA -0.165 3.968 4.170 -0.062 0.000 0.243 53 I C 2.225 178.355 176.117 0.021 0.000 1.093 53 I CA 1.134 62.464 61.300 0.051 0.000 1.380 53 I CB -0.260 37.729 38.000 -0.018 0.000 1.067 53 I HN 0.179 nan 8.210 nan 0.000 0.413 54 K N 1.212 121.625 120.400 0.021 0.000 2.147 54 K HA -0.086 4.197 4.320 -0.062 0.000 0.205 54 K C 2.132 178.710 176.600 -0.038 0.000 1.049 54 K CA 1.366 57.624 56.287 -0.047 0.000 0.936 54 K CB -0.295 32.162 32.500 -0.073 0.000 0.722 54 K HN 0.287 nan 8.250 nan 0.000 0.446 55 A N 1.210 124.040 122.820 0.016 0.000 2.178 55 A HA -0.103 4.179 4.320 -0.062 0.000 0.218 55 A C 1.938 179.536 177.584 0.024 0.000 1.157 55 A CA 1.009 53.059 52.037 0.022 0.000 0.689 55 A CB -0.714 18.316 19.000 0.051 0.000 0.787 55 A HN 0.217 nan 8.150 nan 0.000 0.465 56 I N -0.934 119.653 120.570 0.028 0.000 2.493 56 I HA -0.268 3.865 4.170 -0.062 0.000 0.254 56 I C 1.877 177.982 176.117 -0.020 0.000 1.160 56 I CA 0.644 61.955 61.300 0.019 0.000 1.445 56 I CB -0.401 37.601 38.000 0.002 0.000 1.086 56 I HN 0.337 nan 8.210 nan 0.000 0.433 57 c N 0.803 119.375 118.600 -0.047 0.000 2.472 57 c HA 0.001 4.534 4.570 -0.062 0.000 0.278 57 c C 1.280 175.346 174.090 -0.040 0.000 1.447 57 c CA 0.197 56.491 56.329 -0.060 0.000 1.773 57 c CB -1.628 40.825 42.510 -0.095 0.000 1.793 57 c HN 0.446 nan 8.230 nan 0.000 0.544 58 E N 0.088 120.272 120.200 -0.027 0.000 2.303 58 E HA 0.200 4.512 4.350 -0.062 0.000 0.254 58 E C -0.073 176.522 176.600 -0.007 0.000 0.979 58 E CA -0.490 55.899 56.400 -0.018 0.000 0.843 58 E CB 0.474 30.164 29.700 -0.017 0.000 1.245 58 E HN 0.171 nan 8.360 nan 0.000 0.413 59 N N 0.195 118.892 118.700 -0.005 0.000 2.515 59 N HA -0.081 4.621 4.740 -0.062 0.000 0.185 59 N C 1.285 176.798 175.510 0.004 0.000 1.109 59 N CA 0.330 53.380 53.050 -0.000 0.000 0.903 59 N CB 0.136 38.622 38.487 -0.001 0.000 0.969 59 N HN 0.292 nan 8.380 nan 0.000 0.450 60 K N 0.785 121.187 120.400 0.004 0.000 2.097 60 K HA -0.036 4.247 4.320 -0.062 0.000 0.205 60 K C 0.762 177.370 176.600 0.015 0.000 1.050 60 K CA 1.251 57.542 56.287 0.008 0.000 0.938 60 K CB 0.173 32.678 32.500 0.009 0.000 0.718 60 K HN 0.018 nan 8.250 nan 0.000 0.442 61 N N -0.409 118.305 118.700 0.023 0.000 2.387 61 N HA 0.223 4.926 4.740 -0.062 0.000 0.259 61 N C -1.485 174.051 175.510 0.043 0.000 1.369 61 N CA -0.024 53.050 53.050 0.040 0.000 0.867 61 N CB 1.643 40.175 38.487 0.075 0.000 1.341 61 N HN 0.250 nan 8.380 nan 0.000 0.495 62 G N -0.493 108.320 108.800 0.022 0.000 2.718 62 G HA2 0.458 4.381 3.960 -0.062 0.000 0.295 62 G HA3 0.458 4.381 3.960 -0.062 0.000 0.295 62 G C -1.517 173.389 174.900 0.010 0.000 1.421 62 G CA -0.674 44.435 45.100 0.015 0.000 0.902 62 G HN 0.203 nan 8.290 nan 0.000 0.501 63 N N 0.950 119.658 118.700 0.012 0.000 2.292 63 N HA 0.617 5.320 4.740 -0.062 0.000 0.303 63 N C -2.681 172.854 175.510 0.043 0.000 1.140 63 N CA -1.537 51.527 53.050 0.024 0.000 0.788 63 N CB 3.357 41.861 38.487 0.029 0.000 1.361 63 N HN 0.269 nan 8.380 nan 0.000 0.489 64 P HA 0.023 nan 4.420 nan 0.000 0.269 64 P C -1.355 176.018 177.300 0.122 0.000 1.215 64 P CA 0.539 63.673 63.100 0.058 0.000 0.780 64 P CB 0.678 32.395 31.700 0.028 0.000 0.898 65 H N 1.326 120.388 119.070 -0.012 0.000 2.947 65 H HA 0.360 4.880 4.556 -0.060 0.000 0.354 65 H C 0.581 175.902 175.328 -0.012 0.000 1.085 65 H CA -0.339 55.701 56.048 -0.013 0.000 1.253 65 H CB 1.005 30.758 29.762 -0.015 0.000 1.757 65 H HN 0.419 nan 8.280 nan 0.000 0.523 66 R N 1.705 121.938 120.500 -0.444 0.000 3.701 66 R HA -0.301 4.002 4.340 -0.062 0.000 0.524 66 R C 0.685 176.909 176.300 -0.127 0.000 0.241 66 R CA 1.845 57.757 56.100 -0.313 0.000 1.632 66 R CB -0.905 29.181 30.300 -0.356 0.000 0.952 66 R HN 0.774 nan 8.270 nan 0.000 0.587 67 E N 1.244 121.392 120.200 -0.086 0.000 2.152 67 E HA -0.092 4.220 4.350 -0.062 0.000 0.192 67 E C 0.643 177.227 176.600 -0.027 0.000 0.983 67 E CA 1.741 58.112 56.400 -0.048 0.000 0.818 67 E CB -0.078 29.598 29.700 -0.040 0.000 0.758 67 E HN 0.575 nan 8.360 nan 0.000 0.467 68 N N -1.402 117.292 118.700 -0.010 0.000 2.194 68 N HA 0.097 4.800 4.740 -0.062 0.000 0.233 68 N C -0.618 174.906 175.510 0.024 0.000 1.392 68 N CA -0.058 52.992 53.050 -0.000 0.000 0.790 68 N CB -0.411 38.068 38.487 -0.013 0.000 1.291 68 N HN -0.016 nan 8.380 nan 0.000 0.518 69 L N 0.050 121.308 121.223 0.059 0.000 2.341 69 L HA 0.697 5.000 4.340 -0.062 0.000 0.267 69 L C 0.146 177.077 176.870 0.102 0.000 1.022 69 L CA -1.089 53.809 54.840 0.097 0.000 0.844 69 L CB 0.992 43.157 42.059 0.175 0.000 1.436 69 L HN -0.137 nan 8.230 nan 0.000 0.483 70 R N 0.822 121.363 120.500 0.069 0.000 2.673 70 R HA 0.597 4.899 4.340 -0.062 0.000 0.281 70 R C -1.410 174.864 176.300 -0.043 0.000 0.991 70 R CA -0.610 55.510 56.100 0.033 0.000 0.896 70 R CB 2.766 33.064 30.300 -0.004 0.000 1.201 70 R HN 0.534 nan 8.270 nan 0.000 0.457 71 I N 1.272 121.795 120.570 -0.078 0.000 2.433 71 I HA 0.230 4.363 4.170 -0.062 0.000 0.292 71 I C 0.266 176.345 176.117 -0.063 0.000 1.001 71 I CA -0.361 60.831 61.300 -0.181 0.000 1.119 71 I CB 1.851 39.629 38.000 -0.370 0.000 1.289 71 I HN 0.781 nan 8.210 nan 0.000 0.438 72 S N 5.692 121.381 115.700 -0.017 0.000 2.585 72 S HA 0.277 4.710 4.470 -0.062 0.000 0.273 72 S C 0.606 175.227 174.600 0.034 0.000 1.339 72 S CA -0.383 57.858 58.200 0.068 0.000 1.028 72 S CB 1.596 64.948 63.200 0.253 0.000 0.906 72 S HN 0.780 nan 8.310 nan 0.000 0.528 73 K N 0.970 121.389 120.400 0.032 0.000 2.166 73 K HA 0.055 4.338 4.320 -0.062 0.000 0.201 73 K C 1.029 177.607 176.600 -0.037 0.000 1.052 73 K CA 0.796 57.081 56.287 -0.004 0.000 0.969 73 K CB -0.063 32.435 32.500 -0.002 0.000 0.761 73 K HN 0.801 nan 8.250 nan 0.000 0.459 74 S N 0.123 115.789 115.700 -0.057 0.000 2.646 74 S HA 0.328 4.761 4.470 -0.062 0.000 0.276 74 S C 0.049 174.483 174.600 -0.276 0.000 1.222 74 S CA -0.943 57.147 58.200 -0.183 0.000 1.014 74 S CB 1.832 64.868 63.200 -0.272 0.000 0.991 74 S HN -0.067 nan 8.310 nan 0.000 0.533 75 S N 0.842 116.297 115.700 -0.409 0.000 2.616 75 S HA 0.674 5.107 4.470 -0.062 0.000 0.277 75 S C -1.013 173.179 174.600 -0.680 0.000 1.234 75 S CA -0.436 57.409 58.200 -0.591 0.000 1.028 75 S CB 0.014 62.535 63.200 -1.131 0.000 0.988 75 S HN 0.580 nan 8.310 nan 0.000 0.522 76 F N 0.789 120.567 119.950 -0.287 0.000 2.577 76 F HA 0.380 4.866 4.527 -0.069 0.000 0.318 76 F C 0.398 176.307 175.800 0.182 0.000 1.065 76 F CA -1.037 56.981 58.000 0.029 0.000 0.929 76 F CB 1.254 40.288 39.000 0.057 0.000 1.237 76 F HN 0.267 nan 8.300 nan 0.000 0.468 77 Q N 2.421 122.556 119.800 0.558 0.000 2.304 77 Q HA 0.501 4.804 4.340 -0.062 0.000 0.260 77 Q C -0.452 175.759 176.000 0.350 0.000 0.965 77 Q CA -0.249 55.860 55.803 0.511 0.000 0.898 77 Q CB 1.776 30.761 28.738 0.412 0.000 1.196 77 Q HN 0.610 nan 8.270 nan 0.000 0.402 78 V N -0.549 119.510 119.914 0.241 0.000 3.159 78 V HA 0.825 4.908 4.120 -0.062 0.000 0.308 78 V C -0.628 175.508 176.094 0.071 0.000 1.190 78 V CA -0.758 61.531 62.300 -0.019 0.000 1.037 78 V CB 2.515 34.238 31.823 -0.167 0.000 1.060 78 V HN 0.652 nan 8.190 nan 0.000 0.437 79 T N 1.386 115.957 114.554 0.029 0.000 2.937 79 T HA 0.578 4.891 4.350 -0.062 0.000 0.297 79 T C -0.444 174.295 174.700 0.065 0.000 0.991 79 T CA -0.310 61.880 62.100 0.149 0.000 0.990 79 T CB 1.538 70.618 68.868 0.354 0.000 0.991 79 T HN 0.958 nan 8.240 nan 0.000 0.440 80 T N 2.559 117.123 114.554 0.017 0.000 2.767 80 T HA 0.396 4.709 4.350 -0.062 0.000 0.284 80 T C -0.070 174.680 174.700 0.083 0.000 0.973 80 T CA -0.411 61.678 62.100 -0.018 0.000 0.996 80 T CB 0.220 69.071 68.868 -0.028 0.000 0.927 80 T HN 0.698 nan 8.240 nan 0.000 0.456 81 c N 4.736 123.379 118.600 0.071 0.000 2.264 81 c HA 0.531 5.064 4.570 -0.062 0.000 0.324 81 c C 0.505 174.725 174.090 0.216 0.000 1.267 81 c CA -1.116 55.274 56.329 0.101 0.000 1.618 81 c CB -0.344 42.096 42.510 -0.116 0.000 2.278 81 c HN 0.678 nan 8.230 nan 0.000 0.499 82 K N 2.889 123.479 120.400 0.316 0.000 2.307 82 K HA 0.393 4.676 4.320 -0.062 0.000 0.263 82 K C -0.632 176.135 176.600 0.279 0.000 0.973 82 K CA -0.611 55.845 56.287 0.282 0.000 0.846 82 K CB 1.368 33.966 32.500 0.164 0.000 1.100 82 K HN 0.643 nan 8.250 nan 0.000 0.438 83 L N 4.552 125.856 121.223 0.134 0.000 2.499 83 L HA 0.011 4.314 4.340 -0.062 0.000 0.273 83 L C -0.329 176.488 176.870 -0.088 0.000 1.195 83 L CA 0.675 55.356 54.840 -0.265 0.000 0.882 83 L CB -0.134 41.778 42.059 -0.244 0.000 1.133 83 L HN 0.578 nan 8.230 nan 0.000 0.483 84 H N 4.425 123.364 119.070 -0.218 0.000 2.492 84 H HA 0.738 5.257 4.556 -0.062 0.000 0.345 84 H C -0.025 175.234 175.328 -0.116 0.000 1.136 84 H CA 0.047 56.029 56.048 -0.111 0.000 1.202 84 H CB 1.284 31.003 29.762 -0.073 0.000 1.524 84 H HN 0.973 nan 8.280 nan 0.000 0.506 85 G N 1.655 110.040 108.800 -0.691 0.000 2.662 85 G HA2 0.124 4.047 3.960 -0.062 0.000 0.686 85 G HA3 0.124 4.047 3.960 -0.062 0.000 0.686 85 G C 0.125 174.876 174.900 -0.249 0.000 1.271 85 G CA -0.387 44.400 45.100 -0.521 0.000 0.816 85 G HN 1.162 nan 8.290 nan 0.000 0.608 86 G N -0.621 108.075 108.800 -0.174 0.000 4.420 86 G HA2 0.632 4.555 3.960 -0.062 0.000 0.299 86 G HA3 0.632 4.555 3.960 -0.062 0.000 0.299 86 G C 0.192 175.051 174.900 -0.068 0.000 1.343 86 G CA 1.217 46.255 45.100 -0.103 0.000 1.272 86 G HN 1.631 nan 8.290 nan 0.000 0.610 87 S N 0.419 116.071 115.700 -0.080 0.000 2.566 87 S HA 0.617 5.050 4.470 -0.062 0.000 0.273 87 S C -2.134 172.409 174.600 -0.094 0.000 1.157 87 S CA -0.970 57.209 58.200 -0.036 0.000 0.938 87 S CB 2.374 65.583 63.200 0.016 0.000 1.087 87 S HN 0.029 nan 8.310 nan 0.000 0.474 88 P HA 0.232 nan 4.420 nan 0.000 0.249 88 P C -0.595 176.338 177.300 -0.611 0.000 1.229 88 P CA 0.165 63.031 63.100 -0.390 0.000 0.788 88 P CB -0.047 31.366 31.700 -0.478 0.000 1.072 89 W N 0.988 122.275 121.300 -0.021 0.000 2.627 89 W HA 0.424 5.047 4.660 -0.062 0.000 0.339 89 W C -2.141 174.368 176.519 -0.015 0.000 1.058 89 W CA -2.677 54.662 57.345 -0.011 0.000 1.223 89 W CB 0.113 29.568 29.460 -0.009 0.000 1.389 89 W HN -0.263 nan 8.180 nan 0.000 0.541 90 P HA -0.046 nan 4.420 nan 0.000 0.266 90 P C -2.169 175.201 177.300 0.118 0.000 1.186 90 P CA -0.348 62.842 63.100 0.151 0.000 0.767 90 P CB -0.232 31.564 31.700 0.159 0.000 0.820 91 P HA 0.174 nan 4.420 nan 0.000 0.280 91 P C -0.979 176.327 177.300 0.011 0.000 1.244 91 P CA -0.183 62.946 63.100 0.048 0.000 0.784 91 P CB 0.410 32.133 31.700 0.038 0.000 0.913 92 c N 2.967 121.572 118.600 0.009 0.000 2.285 92 c HA 0.365 4.898 4.570 -0.062 0.000 0.335 92 c C 0.456 174.463 174.090 -0.139 0.000 1.267 92 c CA -0.427 55.835 56.329 -0.111 0.000 1.762 92 c CB -0.672 41.820 42.510 -0.029 0.000 2.365 92 c HN 0.537 nan 8.230 nan 0.000 0.527 93 Q N 1.392 121.059 119.800 -0.221 0.000 2.278 93 Q HA 0.486 4.789 4.340 -0.062 0.000 0.257 93 Q C -1.323 174.541 176.000 -0.227 0.000 0.928 93 Q CA -0.032 55.721 55.803 -0.083 0.000 0.932 93 Q CB 1.050 29.835 28.738 0.079 0.000 1.221 93 Q HN 0.722 nan 8.270 nan 0.000 0.434 94 Y N 0.931 121.275 120.300 0.073 0.000 2.468 94 Y HA 0.507 5.021 4.550 -0.060 0.000 0.342 94 Y C -0.257 175.675 175.900 0.053 0.000 1.021 94 Y CA -0.867 57.273 58.100 0.067 0.000 1.079 94 Y CB 1.749 40.236 38.460 0.044 0.000 1.226 94 Y HN 0.405 nan 8.280 nan 0.000 0.460 95 R N 1.392 122.022 120.500 0.217 0.000 2.445 95 R HA 0.789 5.092 4.340 -0.062 0.000 0.308 95 R C -0.952 175.438 176.300 0.150 0.000 0.961 95 R CA -0.741 55.433 56.100 0.123 0.000 0.862 95 R CB 1.509 31.845 30.300 0.060 0.000 1.144 95 R HN 0.743 nan 8.270 nan 0.000 0.447 96 A N 1.888 124.783 122.820 0.124 0.000 2.306 96 A HA 0.582 4.865 4.320 -0.062 0.000 0.314 96 A C -0.580 177.062 177.584 0.098 0.000 1.164 96 A CA -0.369 51.746 52.037 0.130 0.000 0.822 96 A CB 1.238 20.328 19.000 0.150 0.000 1.130 96 A HN 0.590 nan 8.150 nan 0.000 0.496 97 T N 1.859 116.473 114.554 0.101 0.000 2.906 97 T HA 0.578 4.890 4.350 -0.062 0.000 0.302 97 T C -0.064 174.689 174.700 0.088 0.000 1.002 97 T CA 0.054 62.206 62.100 0.087 0.000 0.988 97 T CB 1.195 70.119 68.868 0.094 0.000 0.972 97 T HN 1.085 nan 8.240 nan 0.000 0.447 98 A N 2.681 125.547 122.820 0.077 0.000 2.327 98 A HA 0.917 5.199 4.320 -0.062 0.000 0.283 98 A C 0.591 178.243 177.584 0.114 0.000 1.127 98 A CA -0.327 51.761 52.037 0.085 0.000 0.810 98 A CB 0.588 19.616 19.000 0.047 0.000 1.066 98 A HN 0.994 nan 8.150 nan 0.000 0.492 99 G N -0.887 108.005 108.800 0.154 0.000 2.708 99 G HA2 0.601 4.523 3.960 -0.062 0.000 0.289 99 G HA3 0.601 4.523 3.960 -0.062 0.000 0.289 99 G C -1.780 173.306 174.900 0.309 0.000 1.416 99 G CA -0.417 44.807 45.100 0.207 0.000 0.829 99 G HN 1.057 nan 8.290 nan 0.000 0.480 100 F N 1.229 121.253 119.950 0.122 0.000 2.941 100 F HA 0.716 5.212 4.527 -0.051 0.000 0.359 100 F C -0.146 175.730 175.800 0.126 0.000 1.231 100 F CA -0.767 57.305 58.000 0.121 0.000 1.089 100 F CB 1.017 40.063 39.000 0.077 0.000 1.407 100 F HN 0.878 nan 8.300 nan 0.000 0.538 101 R N 2.782 123.148 120.500 -0.224 0.000 2.764 101 R HA 0.493 4.796 4.340 -0.062 0.000 0.276 101 R C -1.459 174.790 176.300 -0.085 0.000 1.021 101 R CA -1.168 54.811 56.100 -0.202 0.000 0.870 101 R CB 0.582 30.872 30.300 -0.015 0.000 1.293 101 R HN 0.441 nan 8.270 nan 0.000 0.469 102 N N 0.397 119.063 118.700 -0.057 0.000 2.424 102 N HA 0.345 5.048 4.740 -0.062 0.000 0.257 102 N C 0.007 175.563 175.510 0.077 0.000 1.250 102 N CA -0.319 52.761 53.050 0.050 0.000 0.946 102 N CB 1.135 39.613 38.487 -0.016 0.000 1.175 102 N HN 0.621 nan 8.380 nan 0.000 0.477 103 V N -3.336 116.637 119.914 0.098 0.000 3.046 103 V HA 0.758 4.840 4.120 -0.062 0.000 0.316 103 V C -0.506 175.541 176.094 -0.079 0.000 1.104 103 V CA -1.021 61.295 62.300 0.027 0.000 1.006 103 V CB 1.648 33.483 31.823 0.020 0.000 1.058 103 V HN 0.407 nan 8.190 nan 0.000 0.440 104 V N 3.055 122.903 119.914 -0.110 0.000 2.448 104 V HA 0.787 4.869 4.120 -0.062 0.000 0.295 104 V C 0.015 176.064 176.094 -0.074 0.000 1.025 104 V CA 0.098 62.311 62.300 -0.144 0.000 0.859 104 V CB 1.459 33.164 31.823 -0.196 0.000 0.988 104 V HN 1.200 nan 8.190 nan 0.000 0.431 105 V N 1.952 121.832 119.914 -0.058 0.000 3.167 105 V HA 1.055 5.138 4.120 -0.062 0.000 0.310 105 V C -0.261 175.835 176.094 0.004 0.000 1.207 105 V CA -1.030 61.237 62.300 -0.055 0.000 1.059 105 V CB 2.031 33.763 31.823 -0.152 0.000 1.079 105 V HN 1.050 nan 8.190 nan 0.000 0.446 106 A N 0.293 123.133 122.820 0.034 0.000 2.318 106 A HA 0.812 5.094 4.320 -0.062 0.000 0.324 106 A C -0.370 177.186 177.584 -0.048 0.000 1.170 106 A CA -0.391 51.672 52.037 0.043 0.000 0.810 106 A CB 0.929 19.994 19.000 0.110 0.000 1.198 106 A HN 1.128 nan 8.150 nan 0.000 0.484 107 c N 1.175 119.742 118.600 -0.056 0.000 2.391 107 c HA 0.764 5.297 4.570 -0.062 0.000 0.339 107 c C 0.125 174.178 174.090 -0.061 0.000 1.205 107 c CA -0.439 55.837 56.329 -0.088 0.000 1.937 107 c CB 0.911 43.367 42.510 -0.089 0.000 2.341 107 c HN 0.879 nan 8.230 nan 0.000 0.516 108 E N 1.987 122.146 120.200 -0.069 0.000 2.260 108 E HA 0.205 4.517 4.350 -0.062 0.000 0.266 108 E C -0.935 175.628 176.600 -0.062 0.000 0.887 108 E CA -0.201 56.170 56.400 -0.047 0.000 0.777 108 E CB 1.056 30.743 29.700 -0.022 0.000 1.205 108 E HN 0.788 nan 8.360 nan 0.000 0.414 109 N N 2.312 120.979 118.700 -0.055 0.000 2.725 109 N HA -0.231 4.471 4.740 -0.062 0.000 0.251 109 N C 0.623 176.078 175.510 -0.092 0.000 1.031 109 N CA 1.345 54.359 53.050 -0.061 0.000 0.720 109 N CB -1.418 37.039 38.487 -0.050 0.000 0.930 109 N HN 0.985 nan 8.380 nan 0.000 0.543 110 G N -1.494 107.249 108.800 -0.096 0.000 2.166 110 G HA2 -0.310 3.613 3.960 -0.062 0.000 0.260 110 G HA3 -0.310 3.613 3.960 -0.062 0.000 0.260 110 G C -0.082 174.706 174.900 -0.187 0.000 0.986 110 G CA 0.728 45.757 45.100 -0.119 0.000 0.683 110 G HN 0.478 nan 8.290 nan 0.000 0.527 111 L N 0.790 121.884 121.223 -0.216 0.000 2.381 111 L HA 0.487 4.789 4.340 -0.062 0.000 0.268 111 L C -2.159 174.559 176.870 -0.253 0.000 0.997 111 L CA -2.542 52.092 54.840 -0.344 0.000 0.818 111 L CB 2.727 44.495 42.059 -0.485 0.000 1.310 111 L HN -0.147 nan 8.230 nan 0.000 0.416 112 P HA 0.034 nan 4.420 nan 0.000 0.271 112 P C 0.188 177.191 177.300 -0.495 0.000 1.226 112 P CA -0.018 62.773 63.100 -0.515 0.000 0.765 112 P CB 1.359 32.549 31.700 -0.851 0.000 0.835 113 V N -0.186 119.538 119.914 -0.316 0.000 3.398 113 V HA 0.384 4.467 4.120 -0.062 0.000 0.298 113 V C 0.012 176.220 176.094 0.191 0.000 1.496 113 V CA 0.174 62.471 62.300 -0.004 0.000 1.044 113 V CB -0.984 30.883 31.823 0.073 0.000 0.880 113 V HN 0.652 nan 8.190 nan 0.000 0.443 114 H N -0.174 118.881 119.070 -0.025 0.000 3.085 114 H HA 0.704 5.224 4.556 -0.060 0.000 0.356 114 H C -1.908 173.480 175.328 0.100 0.000 1.178 114 H CA -0.528 55.603 56.048 0.138 0.000 1.214 114 H CB 1.998 31.802 29.762 0.069 0.000 1.881 114 H HN 0.269 nan 8.280 nan 0.000 0.538 115 L N 3.561 124.470 121.223 -0.523 0.000 2.322 115 L HA 0.372 4.674 4.340 -0.062 0.000 0.281 115 L C -0.827 175.634 176.870 -0.682 0.000 1.014 115 L CA -0.563 53.989 54.840 -0.480 0.000 0.815 115 L CB 1.437 43.093 42.059 -0.671 0.000 1.247 115 L HN 0.780 nan 8.230 nan 0.000 0.421 116 D N 3.129 123.343 120.400 -0.309 0.000 2.393 116 D HA 0.248 4.851 4.640 -0.062 0.000 0.232 116 D C 1.043 177.309 176.300 -0.057 0.000 1.192 116 D CA 0.158 54.083 54.000 -0.125 0.000 0.882 116 D CB 1.488 42.297 40.800 0.014 0.000 1.038 116 D HN 0.699 nan 8.370 nan 0.000 0.499 117 G N 2.200 110.987 108.800 -0.021 0.000 2.920 117 G HA2 -0.147 3.775 3.960 -0.062 0.000 0.208 117 G HA3 -0.147 3.775 3.960 -0.062 0.000 0.208 117 G C 1.445 176.404 174.900 0.098 0.000 1.159 117 G CA 0.589 45.761 45.100 0.120 0.000 0.784 117 G HN 0.523 nan 8.290 nan 0.000 0.535 118 S N 1.475 117.184 115.700 0.015 0.000 2.382 118 S HA -0.172 4.261 4.470 -0.062 0.000 0.228 118 S C 2.288 176.834 174.600 -0.090 0.000 1.027 118 S CA 1.125 59.321 58.200 -0.007 0.000 0.991 118 S CB -0.513 62.688 63.200 0.002 0.000 0.823 118 S HN 0.684 nan 8.310 nan 0.000 0.469 119 I N -2.885 117.535 120.570 -0.250 0.000 3.241 119 I HA 0.205 4.338 4.170 -0.062 0.000 0.280 119 I C 1.023 176.795 176.117 -0.577 0.000 1.320 119 I CA 0.809 61.853 61.300 -0.427 0.000 1.413 119 I CB -0.529 37.126 38.000 -0.575 0.000 1.060 119 I HN 0.091 nan 8.210 nan 0.000 0.500 120 F N 1.901 121.845 119.950 -0.009 0.000 2.724 120 F HA 0.289 4.781 4.527 -0.059 0.000 0.306 120 F C 0.974 176.782 175.800 0.014 0.000 1.100 120 F CA -0.645 57.355 58.000 0.000 0.000 1.255 120 F CB 0.097 39.089 39.000 -0.012 0.000 1.072 120 F HN 0.005 nan 8.300 nan 0.000 0.589 121 R N 2.468 123.050 120.500 0.137 0.000 2.408 121 R HA 0.296 4.599 4.340 -0.062 0.000 0.308 121 R C -0.114 176.225 176.300 0.064 0.000 1.210 121 R CA -0.497 55.664 56.100 0.101 0.000 1.115 121 R CB -0.099 30.247 30.300 0.078 0.000 1.127 121 R HN 0.000 nan 8.270 nan 0.000 0.523 122 R N 2.868 123.411 120.500 0.071 0.000 2.351 122 R HA 0.200 4.503 4.340 -0.062 0.000 0.321 122 R C -1.964 174.361 176.300 0.041 0.000 1.182 122 R CA -1.130 54.999 56.100 0.048 0.000 1.011 122 R CB -0.409 29.925 30.300 0.056 0.000 1.048 122 R HN 0.394 nan 8.270 nan 0.000 0.490 123 P HA 0.000 nan 4.420 nan 0.000 0.216 123 P CA 0.000 63.117 63.100 0.027 0.000 0.800 123 P CB 0.000 31.713 31.700 0.022 0.000 0.726