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 1vkq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDM KNc 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.709 177.584 0.208 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 L N 0.377 121.792 121.223 0.320 0.000 2.081 2 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 2 L C 2.376 179.439 176.870 0.322 0.000 1.080 2 L CA 2.349 57.423 54.840 0.390 0.000 0.754 2 L CB -0.161 42.126 42.059 0.380 0.000 0.893 2 L HN 0.911 nan 8.230 nan 0.000 0.433 3 W N 0.989 122.359 121.300 0.117 0.000 2.321 3 W HA -0.299 4.360 4.660 -0.002 0.000 0.306 3 W C 2.173 178.748 176.519 0.095 0.000 1.217 3 W CA 1.881 59.278 57.345 0.086 0.000 1.257 3 W CB -0.094 29.396 29.460 0.051 0.000 1.145 3 W HN 0.290 nan 8.180 nan 0.000 0.509 4 Q N -0.759 119.136 119.800 0.159 0.000 2.096 4 Q HA -0.127 4.212 4.340 -0.001 0.000 0.197 4 Q C 2.266 178.271 176.000 0.009 0.000 0.964 4 Q CA 1.962 57.792 55.803 0.045 0.000 0.838 4 Q CB -1.054 27.490 28.738 -0.323 0.000 0.906 4 Q HN 0.364 nan 8.270 nan 0.000 0.444 5 F N 0.966 120.890 119.950 -0.043 0.000 2.126 5 F HA -0.313 4.214 4.527 -0.000 0.000 0.299 5 F C 1.982 177.722 175.800 -0.099 0.000 1.096 5 F CA 1.029 59.002 58.000 -0.045 0.000 1.255 5 F CB 0.045 39.093 39.000 0.081 0.000 0.997 5 F HN 0.179 nan 8.300 nan 0.000 0.479 6 N N 0.564 119.217 118.700 -0.079 0.000 2.036 6 N HA -0.173 4.566 4.740 -0.001 0.000 0.195 6 N C 1.962 177.348 175.510 -0.208 0.000 1.037 6 N CA 2.060 54.984 53.050 -0.210 0.000 0.855 6 N CB -0.944 37.424 38.487 -0.197 0.000 1.033 6 N HN 0.307 nan 8.380 nan 0.000 0.423 7 G N 0.036 108.718 108.800 -0.197 0.000 2.422 7 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.218 7 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.218 7 G C 1.545 176.456 174.900 0.019 0.000 1.146 7 G CA 0.797 45.852 45.100 -0.075 0.000 0.769 7 G HN 0.309 nan 8.290 nan 0.000 0.547 8 M N -0.096 119.463 119.600 -0.068 0.000 2.117 8 M HA 0.015 4.494 4.480 -0.001 0.000 0.262 8 M C 2.544 178.782 176.300 -0.105 0.000 1.065 8 M CA 1.259 56.503 55.300 -0.093 0.000 1.114 8 M CB -0.346 32.153 32.600 -0.168 0.000 1.361 8 M HN 0.218 nan 8.290 nan 0.000 0.408 9 I N -0.151 120.299 120.570 -0.200 0.000 2.315 9 I HA -0.271 3.899 4.170 -0.001 0.000 0.248 9 I C 2.264 178.321 176.117 -0.100 0.000 1.117 9 I CA 1.219 62.383 61.300 -0.227 0.000 1.404 9 I CB -0.409 37.370 38.000 -0.368 0.000 1.071 9 I HN 0.231 nan 8.210 nan 0.000 0.419 10 K N -0.037 120.317 120.400 -0.076 0.000 2.147 10 K HA -0.192 4.127 4.320 -0.001 0.000 0.205 10 K C 2.297 178.890 176.600 -0.013 0.000 1.049 10 K CA 1.331 57.597 56.287 -0.035 0.000 0.936 10 K CB -0.453 32.016 32.500 -0.051 0.000 0.722 10 K HN 0.427 nan 8.250 nan 0.000 0.446 11 c N 1.778 120.379 118.600 0.002 0.000 2.413 11 c HA -0.110 4.459 4.570 -0.001 0.000 0.276 11 c C 2.233 176.327 174.090 0.007 0.000 1.236 11 c CA 1.096 57.441 56.329 0.026 0.000 1.735 11 c CB -0.374 42.181 42.510 0.076 0.000 2.031 11 c HN 0.328 nan 8.230 nan 0.000 0.474 12 K N 0.271 120.663 120.400 -0.013 0.000 2.262 12 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 12 K C 0.580 177.181 176.600 0.001 0.000 1.049 12 K CA 0.886 57.164 56.287 -0.015 0.000 0.979 12 K CB -0.033 32.442 32.500 -0.042 0.000 0.773 12 K HN 0.549 nan 8.250 nan 0.000 0.474 13 I N 1.919 122.493 120.570 0.006 0.000 2.782 13 I HA 0.147 4.316 4.170 -0.001 0.000 0.279 13 I C -2.146 173.982 176.117 0.020 0.000 1.247 13 I CA -1.582 59.737 61.300 0.032 0.000 1.062 13 I CB 1.825 39.878 38.000 0.089 0.000 1.421 13 I HN -0.242 nan 8.210 nan 0.000 0.558 14 P HA -0.101 nan 4.420 nan 0.000 0.228 14 P C 1.400 178.696 177.300 -0.008 0.000 1.151 14 P CA 0.971 64.070 63.100 -0.002 0.000 0.770 14 P CB 0.160 31.860 31.700 -0.002 0.000 0.786 15 S N -3.002 112.692 115.700 -0.009 0.000 2.558 15 S HA 0.090 4.559 4.470 -0.001 0.000 0.217 15 S C 1.073 175.653 174.600 -0.035 0.000 0.975 15 S CA -0.223 57.962 58.200 -0.025 0.000 0.912 15 S CB -0.595 62.585 63.200 -0.034 0.000 0.776 15 S HN 0.030 nan 8.310 nan 0.000 0.526 16 S N 1.459 117.151 115.700 -0.014 0.000 2.585 16 S HA 0.322 4.791 4.470 -0.001 0.000 0.277 16 S C -0.531 174.061 174.600 -0.013 0.000 1.241 16 S CA -0.532 57.660 58.200 -0.013 0.000 1.041 16 S CB 0.635 63.892 63.200 0.096 0.000 0.987 16 S HN 0.255 nan 8.310 nan 0.000 0.512 17 E N 4.120 124.302 120.200 -0.031 0.000 2.042 17 E HA 0.250 4.599 4.350 -0.001 0.000 0.260 17 E C -1.907 174.701 176.600 0.015 0.000 0.975 17 E CA -2.163 54.226 56.400 -0.018 0.000 0.799 17 E CB 1.256 30.940 29.700 -0.027 0.000 1.131 17 E HN 0.442 nan 8.360 nan 0.000 0.423 18 P HA -0.101 nan 4.420 nan 0.000 0.218 18 P C 1.203 178.583 177.300 0.134 0.000 1.148 18 P CA 0.855 64.071 63.100 0.194 0.000 0.822 18 P CB 0.286 32.015 31.700 0.050 0.000 0.784 19 L N -2.218 119.037 121.223 0.053 0.000 2.465 19 L HA -0.065 4.274 4.340 -0.001 0.000 0.224 19 L C 2.012 178.921 176.870 0.064 0.000 1.145 19 L CA 0.770 55.652 54.840 0.069 0.000 0.834 19 L CB -0.554 41.544 42.059 0.065 0.000 0.944 19 L HN 0.032 nan 8.230 nan 0.000 0.451 20 L N -1.317 119.926 121.223 0.034 0.000 2.262 20 L HA 0.034 4.373 4.340 -0.001 0.000 0.197 20 L C 1.984 178.838 176.870 -0.028 0.000 1.073 20 L CA 0.376 55.221 54.840 0.008 0.000 0.800 20 L CB -0.336 41.715 42.059 -0.013 0.000 0.987 20 L HN 0.079 nan 8.230 nan 0.000 0.470 21 D N 0.272 120.603 120.400 -0.115 0.000 2.178 21 D HA -0.122 4.517 4.640 -0.001 0.000 0.202 21 D C 1.308 177.356 176.300 -0.420 0.000 0.974 21 D CA 1.623 55.419 54.000 -0.339 0.000 0.841 21 D CB 0.112 40.516 40.800 -0.660 0.000 0.953 21 D HN 0.255 nan 8.370 nan 0.000 0.478 22 F N -0.286 119.661 119.950 -0.005 0.000 2.698 22 F HA 0.223 4.749 4.527 -0.001 0.000 0.304 22 F C 0.549 176.337 175.800 -0.020 0.000 1.108 22 F CA -0.791 57.143 58.000 -0.109 0.000 1.263 22 F CB 0.085 38.924 39.000 -0.268 0.000 1.013 22 F HN -0.288 nan 8.300 nan 0.000 0.532 23 N N 0.621 119.413 118.700 0.154 0.000 2.456 23 N HA 0.236 4.975 4.740 -0.001 0.000 0.296 23 N C -0.288 175.302 175.510 0.134 0.000 1.102 23 N CA -0.196 52.943 53.050 0.148 0.000 0.924 23 N CB 0.447 39.006 38.487 0.120 0.000 1.186 23 N HN -0.009 nan 8.380 nan 0.000 0.492 24 N N 1.334 120.110 118.700 0.126 0.000 2.667 24 N HA -0.286 4.454 4.740 -0.001 0.000 0.263 24 N C -1.717 173.867 175.510 0.125 0.000 1.038 24 N CA 0.772 53.880 53.050 0.096 0.000 0.749 24 N CB -1.543 36.980 38.487 0.059 0.000 0.892 24 N HN 0.575 nan 8.380 nan 0.000 0.546 25 Y N -0.435 119.862 120.300 -0.006 0.000 2.406 25 Y HA 0.519 5.068 4.550 -0.002 0.000 0.340 25 Y C 0.975 176.854 175.900 -0.036 0.000 0.975 25 Y CA 0.568 58.639 58.100 -0.048 0.000 1.056 25 Y CB 1.080 39.473 38.460 -0.111 0.000 1.210 25 Y HN 0.487 nan 8.280 nan 0.000 0.448 26 G N 2.651 111.275 108.800 -0.294 0.000 2.575 26 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.267 26 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.267 26 G C 0.559 175.416 174.900 -0.072 0.000 1.264 26 G CA 0.008 44.995 45.100 -0.188 0.000 0.935 26 G HN 0.916 nan 8.290 nan 0.000 0.568 27 c N -1.140 117.444 118.600 -0.028 0.000 2.673 27 c HA 0.445 5.014 4.570 -0.001 0.000 0.264 27 c C 1.890 175.810 174.090 -0.282 0.000 1.304 27 c CA 1.315 57.557 56.329 -0.144 0.000 1.727 27 c CB -1.054 41.363 42.510 -0.156 0.000 1.932 27 c HN 0.493 nan 8.230 nan 0.000 0.563 28 Y N -1.775 118.562 120.300 0.061 0.000 2.452 28 Y HA 0.244 4.793 4.550 -0.001 0.000 0.262 28 Y C 1.365 177.347 175.900 0.137 0.000 1.089 28 Y CA -0.251 57.905 58.100 0.094 0.000 1.262 28 Y CB -0.081 38.434 38.460 0.093 0.000 1.236 28 Y HN 0.057 nan 8.280 nan 0.000 0.512 29 c N 2.505 121.272 118.600 0.278 0.000 2.416 29 c HA 0.675 5.244 4.570 -0.001 0.000 0.355 29 c C 1.034 175.252 174.090 0.212 0.000 1.211 29 c CA 0.270 56.748 56.329 0.249 0.000 1.699 29 c CB -1.356 41.272 42.510 0.196 0.000 2.310 29 c HN 0.729 nan 8.230 nan 0.000 0.539 30 G N 3.227 112.165 108.800 0.230 0.000 2.343 30 G HA2 0.101 4.060 3.960 -0.001 0.000 0.465 30 G HA3 0.101 4.060 3.960 -0.001 0.000 0.465 30 G C -1.246 173.757 174.900 0.172 0.000 1.282 30 G CA -1.067 44.144 45.100 0.185 0.000 0.996 30 G HN 0.423 nan 8.290 nan 0.000 0.521 31 L N 1.992 123.283 121.223 0.113 0.000 2.513 31 L HA 0.474 4.813 4.340 -0.001 0.000 0.272 31 L C 1.714 178.629 176.870 0.074 0.000 1.187 31 L CA 2.522 57.412 54.840 0.083 0.000 0.895 31 L CB -0.134 41.930 42.059 0.008 0.000 1.147 31 L HN 2.580 nan 8.230 nan 0.000 0.483 32 G N 3.505 112.369 108.800 0.106 0.000 2.645 32 G HA2 0.197 4.156 3.960 -0.001 0.000 0.239 32 G HA3 0.197 4.156 3.960 -0.001 0.000 0.239 32 G C -0.033 174.887 174.900 0.033 0.000 1.331 32 G CA -0.119 45.024 45.100 0.071 0.000 0.890 32 G HN 1.671 nan 8.290 nan 0.000 0.572 33 G N -2.323 106.418 108.800 -0.097 0.000 2.226 33 G HA2 0.692 4.651 3.960 -0.001 0.000 0.257 33 G HA3 0.692 4.651 3.960 -0.001 0.000 0.257 33 G C -0.528 174.049 174.900 -0.538 0.000 1.732 33 G CA 0.931 45.764 45.100 -0.445 0.000 0.914 33 G HN 2.743 nan 8.290 nan 0.000 0.742 34 S N 0.343 115.585 115.700 -0.763 0.000 2.625 34 S HA 1.052 5.521 4.470 -0.001 0.000 0.271 34 S C 0.592 175.036 174.600 -0.260 0.000 1.161 34 S CA 0.328 58.331 58.200 -0.327 0.000 0.820 34 S CB 1.575 64.685 63.200 -0.150 0.000 1.137 34 S HN 2.973 nan 8.310 nan 0.000 0.470 35 G N 0.600 109.406 108.800 0.009 0.000 2.632 35 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.224 35 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.224 35 G C -0.408 174.617 174.900 0.209 0.000 1.341 35 G CA -0.312 44.826 45.100 0.065 0.000 0.880 35 G HN 1.476 nan 8.290 nan 0.000 0.566 36 T N 3.536 118.174 114.554 0.140 0.000 2.771 36 T HA 0.574 4.923 4.350 -0.001 0.000 0.291 36 T C -2.134 172.668 174.700 0.169 0.000 0.954 36 T CA -0.408 61.775 62.100 0.138 0.000 1.045 36 T CB 1.501 70.405 68.868 0.059 0.000 0.917 36 T HN 0.539 nan 8.240 nan 0.000 0.484 37 P HA -0.016 nan 4.420 nan 0.000 0.263 37 P C 1.154 178.466 177.300 0.020 0.000 1.175 37 P CA -0.124 63.054 63.100 0.130 0.000 0.761 37 P CB 0.378 32.077 31.700 -0.001 0.000 0.794 38 V N -0.467 119.406 119.914 -0.068 0.000 2.951 38 V HA 0.052 4.171 4.120 -0.001 0.000 0.255 38 V C 0.472 176.472 176.094 -0.156 0.000 1.088 38 V CA 1.411 63.568 62.300 -0.238 0.000 1.109 38 V CB -1.008 30.422 31.823 -0.655 0.000 0.724 38 V HN 0.612 nan 8.190 nan 0.000 0.471 39 D N -2.711 117.665 120.400 -0.040 0.000 2.779 39 D HA 0.179 4.818 4.640 -0.001 0.000 0.331 39 D C 0.082 176.425 176.300 0.072 0.000 1.331 39 D CA -0.212 53.826 54.000 0.064 0.000 0.866 39 D CB 0.213 41.119 40.800 0.176 0.000 1.409 39 D HN -0.137 nan 8.370 nan 0.000 0.486 40 D N -0.539 119.908 120.400 0.078 0.000 2.144 40 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 40 D C 1.861 178.201 176.300 0.066 0.000 0.984 40 D CA 0.717 54.754 54.000 0.061 0.000 0.834 40 D CB 0.011 40.845 40.800 0.057 0.000 0.955 40 D HN 0.254 nan 8.370 nan 0.000 0.465 41 L N 1.325 122.589 121.223 0.068 0.000 2.017 41 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 41 L C 1.690 178.572 176.870 0.020 0.000 1.073 41 L CA 1.866 56.699 54.840 -0.012 0.000 0.745 41 L CB -0.715 41.227 42.059 -0.195 0.000 0.894 41 L HN -0.173 nan 8.230 nan 0.000 0.432 42 D N -0.676 119.806 120.400 0.136 0.000 2.149 42 D HA -0.242 4.397 4.640 -0.001 0.000 0.198 42 D C 2.398 178.750 176.300 0.087 0.000 0.990 42 D CA 1.114 55.220 54.000 0.177 0.000 0.839 42 D CB -0.032 40.876 40.800 0.180 0.000 0.948 42 D HN 0.313 nan 8.370 nan 0.000 0.460 43 R N -0.571 119.948 120.500 0.031 0.000 2.096 43 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 43 R C 2.315 178.614 176.300 -0.002 0.000 1.127 43 R CA 1.390 57.466 56.100 -0.039 0.000 0.968 43 R CB -0.441 29.845 30.300 -0.023 0.000 0.861 43 R HN 0.237 nan 8.270 nan 0.000 0.440 44 c N -0.371 118.279 118.600 0.083 0.000 2.413 44 c HA -0.164 4.406 4.570 -0.001 0.000 0.276 44 c C 2.854 177.080 174.090 0.227 0.000 1.248 44 c CA 0.578 57.008 56.329 0.168 0.000 1.742 44 c CB -0.993 41.731 42.510 0.357 0.000 2.017 44 c HN 0.682 nan 8.230 nan 0.000 0.481 45 c N -0.345 118.406 118.600 0.252 0.000 2.440 45 c HA -0.128 4.441 4.570 -0.001 0.000 0.278 45 c C 2.772 176.967 174.090 0.174 0.000 1.295 45 c CA 1.045 57.550 56.329 0.294 0.000 1.738 45 c CB -1.539 41.153 42.510 0.302 0.000 1.987 45 c HN 0.692 nan 8.230 nan 0.000 0.492 46 Q N 0.690 120.450 119.800 -0.067 0.000 2.061 46 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 46 Q C 2.042 177.955 176.000 -0.146 0.000 0.984 46 Q CA 2.217 57.787 55.803 -0.387 0.000 0.846 46 Q CB -0.211 27.979 28.738 -0.913 0.000 0.902 46 Q HN 0.611 nan 8.270 nan 0.000 0.421 47 T N 0.263 114.770 114.554 -0.080 0.000 2.746 47 T HA -0.197 4.152 4.350 -0.001 0.000 0.267 47 T C 1.568 176.253 174.700 -0.024 0.000 1.039 47 T CA 1.370 63.443 62.100 -0.044 0.000 1.142 47 T CB -0.460 68.390 68.868 -0.030 0.000 0.866 47 T HN 0.465 nan 8.240 nan 0.000 0.444 48 H N 1.051 120.055 119.070 -0.109 0.000 2.353 48 H HA -0.114 4.441 4.556 -0.001 0.000 0.300 48 H C 1.751 176.927 175.328 -0.252 0.000 1.090 48 H CA 1.679 57.592 56.048 -0.225 0.000 1.327 48 H CB -0.060 29.561 29.762 -0.235 0.000 1.383 48 H HN 0.242 nan 8.280 nan 0.000 0.508 49 D N 0.357 120.699 120.400 -0.096 0.000 2.123 49 D HA -0.142 4.497 4.640 -0.001 0.000 0.196 49 D C 1.963 178.256 176.300 -0.012 0.000 0.992 49 D CA 0.841 54.817 54.000 -0.040 0.000 0.833 49 D CB -0.376 40.524 40.800 0.166 0.000 0.954 49 D HN 0.386 nan 8.370 nan 0.000 0.455 50 N N -0.099 118.596 118.700 -0.008 0.000 2.166 50 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 50 N C 1.889 177.420 175.510 0.035 0.000 1.019 50 N CA 0.419 53.480 53.050 0.018 0.000 0.856 50 N CB -0.791 37.696 38.487 0.000 0.000 0.993 50 N HN 0.231 nan 8.380 nan 0.000 0.426 51 c N 0.249 118.844 118.600 -0.009 0.000 2.429 51 c HA -0.074 4.496 4.570 -0.001 0.000 0.277 51 c C 2.477 176.698 174.090 0.220 0.000 1.262 51 c CA 0.357 56.730 56.329 0.073 0.000 1.733 51 c CB -1.311 41.151 42.510 -0.081 0.000 2.010 51 c HN 0.477 nan 8.230 nan 0.000 0.483 52 Y N -0.108 120.093 120.300 -0.165 0.000 2.242 52 Y HA -0.197 4.351 4.550 -0.002 0.000 0.291 52 Y C 2.679 178.529 175.900 -0.084 0.000 1.137 52 Y CA 1.257 59.255 58.100 -0.171 0.000 1.181 52 Y CB -0.284 38.005 38.460 -0.285 0.000 0.989 52 Y HN 0.294 nan 8.280 nan 0.000 0.527 53 M N -0.452 119.222 119.600 0.123 0.000 2.149 53 M HA -0.282 4.197 4.480 -0.001 0.000 0.261 53 M C 2.242 178.547 176.300 0.009 0.000 1.064 53 M CA 1.747 57.084 55.300 0.061 0.000 1.102 53 M CB -0.288 32.352 32.600 0.066 0.000 1.369 53 M HN 0.178 nan 8.290 nan 0.000 0.408 54 Q N 0.476 120.292 119.800 0.027 0.000 2.119 54 Q HA -0.058 4.281 4.340 -0.001 0.000 0.201 54 Q C 1.937 177.776 176.000 -0.268 0.000 0.972 54 Q CA 2.009 57.780 55.803 -0.053 0.000 0.847 54 Q CB -0.250 28.532 28.738 0.073 0.000 0.903 54 Q HN 0.466 nan 8.270 nan 0.000 0.433 55 A N 0.220 122.896 122.820 -0.240 0.000 1.908 55 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 55 A C 2.060 179.471 177.584 -0.289 0.000 1.181 55 A CA 1.826 53.606 52.037 -0.428 0.000 0.627 55 A CB -0.606 18.319 19.000 -0.125 0.000 0.818 55 A HN 0.528 nan 8.150 nan 0.000 0.445 56 M N -0.953 118.544 119.600 -0.171 0.000 2.446 56 M HA -0.109 4.370 4.480 -0.001 0.000 0.263 56 M C 1.772 178.002 176.300 -0.118 0.000 1.066 56 M CA 1.286 56.513 55.300 -0.122 0.000 1.087 56 M CB -0.165 32.396 32.600 -0.065 0.000 1.406 56 M HN 0.280 nan 8.290 nan 0.000 0.459 57 K N 0.206 120.520 120.400 -0.143 0.000 2.365 57 K HA 0.146 4.465 4.320 -0.001 0.000 0.197 57 K C 0.099 176.610 176.600 -0.149 0.000 1.042 57 K CA 0.216 56.429 56.287 -0.123 0.000 0.987 57 K CB 0.064 32.498 32.500 -0.110 0.000 0.779 57 K HN 0.299 nan 8.250 nan 0.000 0.484 58 L N 1.943 123.036 121.223 -0.217 0.000 2.367 58 L HA 0.001 4.340 4.340 -0.001 0.000 0.275 58 L C 0.904 177.691 176.870 -0.138 0.000 1.129 58 L CA -0.479 54.233 54.840 -0.214 0.000 0.839 58 L CB 0.620 42.485 42.059 -0.323 0.000 1.133 58 L HN 0.088 nan 8.230 nan 0.000 0.453 59 D N 0.948 121.286 120.400 -0.103 0.000 2.172 59 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 59 D C 1.920 178.180 176.300 -0.066 0.000 0.999 59 D CA 1.627 55.584 54.000 -0.071 0.000 0.856 59 D CB 0.157 40.925 40.800 -0.054 0.000 0.934 59 D HN 0.580 nan 8.370 nan 0.000 0.453 60 S N -0.409 115.246 115.700 -0.074 0.000 2.428 60 S HA -0.092 4.378 4.470 -0.001 0.000 0.230 60 S C 2.149 176.713 174.600 -0.060 0.000 1.014 60 S CA 0.353 58.519 58.200 -0.057 0.000 0.957 60 S CB -0.069 63.101 63.200 -0.049 0.000 0.784 60 S HN 0.375 nan 8.310 nan 0.000 0.499 61 c N 1.689 120.236 118.600 -0.088 0.000 2.495 61 c HA 0.174 4.743 4.570 -0.001 0.000 0.275 61 c C 2.264 176.315 174.090 -0.065 0.000 1.392 61 c CA -0.018 56.260 56.329 -0.085 0.000 1.766 61 c CB -0.723 41.709 42.510 -0.129 0.000 1.933 61 c HN 0.551 nan 8.230 nan 0.000 0.519 62 K N 0.690 121.053 120.400 -0.062 0.000 2.439 62 K HA 0.001 4.320 4.320 -0.001 0.000 0.197 62 K C 1.469 178.050 176.600 -0.032 0.000 1.041 62 K CA 0.771 57.031 56.287 -0.045 0.000 0.970 62 K CB 0.023 32.496 32.500 -0.045 0.000 0.773 62 K HN 0.369 nan 8.250 nan 0.000 0.479 63 V N 1.472 121.368 119.914 -0.031 0.000 3.354 63 V HA 0.001 4.120 4.120 -0.001 0.000 0.258 63 V C 0.717 176.801 176.094 -0.016 0.000 1.159 63 V CA 0.434 62.721 62.300 -0.021 0.000 1.125 63 V CB -0.434 31.377 31.823 -0.020 0.000 0.774 63 V HN 0.135 nan 8.190 nan 0.000 0.464 64 L N -2.186 119.026 121.223 -0.018 0.000 2.375 64 L HA 0.492 4.831 4.340 -0.001 0.000 0.268 64 L C 1.017 177.881 176.870 -0.009 0.000 1.058 64 L CA 0.163 54.996 54.840 -0.011 0.000 0.803 64 L CB 0.763 42.816 42.059 -0.010 0.000 1.212 64 L HN -0.209 nan 8.230 nan 0.000 0.451 65 V N -0.078 119.834 119.914 -0.002 0.000 3.541 65 V HA 0.064 4.184 4.120 -0.001 0.000 0.267 65 V C -0.330 175.769 176.094 0.008 0.000 1.213 65 V CA 0.614 62.915 62.300 0.002 0.000 1.149 65 V CB -0.723 31.102 31.823 0.004 0.000 0.822 65 V HN 1.028 nan 8.190 nan 0.000 0.462 66 D N 0.475 120.878 120.400 0.006 0.000 2.350 66 D HA 0.218 4.858 4.640 -0.001 0.000 0.245 66 D C -0.190 176.110 176.300 0.000 0.000 1.036 66 D CA -0.651 53.358 54.000 0.015 0.000 0.848 66 D CB 0.655 41.467 40.800 0.020 0.000 1.307 66 D HN 0.468 nan 8.370 nan 0.000 0.469 67 N N 0.707 119.420 118.700 0.022 0.000 2.379 67 N HA 0.149 4.889 4.740 -0.001 0.000 0.260 67 N C -1.939 173.493 175.510 -0.130 0.000 1.254 67 N CA -1.341 51.699 53.050 -0.017 0.000 0.958 67 N CB 0.671 39.222 38.487 0.106 0.000 1.208 67 N HN 0.004 nan 8.380 nan 0.000 0.532 68 P HA -0.125 nan 4.420 nan 0.000 0.218 68 P C 0.505 177.501 177.300 -0.506 0.000 1.146 68 P CA 1.409 64.084 63.100 -0.710 0.000 0.813 68 P CB -0.150 30.573 31.700 -1.628 0.000 0.778 69 Y N -1.096 119.182 120.300 -0.036 0.000 2.457 69 Y HA -0.024 4.525 4.550 -0.001 0.000 0.292 69 Y C 2.110 178.066 175.900 0.094 0.000 1.125 69 Y CA 1.398 59.565 58.100 0.112 0.000 1.254 69 Y CB -1.184 37.369 38.460 0.154 0.000 1.012 69 Y HN 0.076 nan 8.280 nan 0.000 0.555 70 T N -4.238 110.417 114.554 0.168 0.000 3.003 70 T HA 0.125 4.474 4.350 -0.001 0.000 0.261 70 T C 0.364 175.097 174.700 0.056 0.000 1.003 70 T CA -0.349 61.821 62.100 0.115 0.000 0.917 70 T CB -0.279 68.652 68.868 0.105 0.000 1.084 70 T HN -0.034 nan 8.240 nan 0.000 0.522 71 N N 3.426 122.143 118.700 0.029 0.000 2.399 71 N HA 0.135 4.874 4.740 -0.001 0.000 0.259 71 N C -0.803 174.727 175.510 0.032 0.000 1.160 71 N CA -0.200 52.865 53.050 0.024 0.000 0.946 71 N CB -0.102 38.389 38.487 0.005 0.000 1.156 71 N HN 0.264 nan 8.380 nan 0.000 0.489 72 N N 2.794 121.501 118.700 0.011 0.000 2.513 72 N HA 0.064 4.804 4.740 -0.001 0.000 0.268 72 N C -0.510 175.025 175.510 0.041 0.000 1.180 72 N CA 0.342 53.368 53.050 -0.040 0.000 0.948 72 N CB 0.596 39.071 38.487 -0.020 0.000 1.083 72 N HN 0.557 nan 8.380 nan 0.000 0.455 73 Y N -1.769 118.600 120.300 0.115 0.000 2.665 73 Y HA 0.632 5.181 4.550 -0.001 0.000 0.336 73 Y C -0.467 175.538 175.900 0.174 0.000 1.085 73 Y CA -1.362 56.805 58.100 0.111 0.000 1.096 73 Y CB 0.629 39.140 38.460 0.084 0.000 1.301 73 Y HN 0.168 nan 8.280 nan 0.000 0.493 74 S N 1.043 117.025 115.700 0.471 0.000 2.475 74 S HA 0.682 5.151 4.470 -0.001 0.000 0.298 74 S C -1.550 173.340 174.600 0.483 0.000 1.119 74 S CA -0.669 57.746 58.200 0.359 0.000 1.085 74 S CB 0.545 63.855 63.200 0.182 0.000 1.028 74 S HN 0.772 nan 8.310 nan 0.000 0.489 75 Y N -0.384 120.052 120.300 0.226 0.000 2.689 75 Y HA 0.763 5.313 4.550 -0.001 0.000 0.333 75 Y C -0.838 175.130 175.900 0.113 0.000 1.208 75 Y CA -1.197 57.005 58.100 0.170 0.000 1.055 75 Y CB 0.637 39.240 38.460 0.237 0.000 1.304 75 Y HN 0.567 nan 8.280 nan 0.000 0.455 76 S N 0.933 116.583 115.700 -0.082 0.000 2.566 76 S HA 0.659 5.128 4.470 -0.001 0.000 0.298 76 S C -1.322 173.276 174.600 -0.003 0.000 1.083 76 S CA -0.714 57.358 58.200 -0.215 0.000 0.978 76 S CB 1.510 64.662 63.200 -0.079 0.000 1.073 76 S HN 1.226 nan 8.310 nan 0.000 0.491 77 c N 2.372 120.941 118.600 -0.053 0.000 2.303 77 c HA 0.862 5.432 4.570 -0.001 0.000 0.326 77 c C -0.095 174.004 174.090 0.015 0.000 1.285 77 c CA 0.043 56.411 56.329 0.066 0.000 1.675 77 c CB 0.211 42.781 42.510 0.101 0.000 2.289 77 c HN 0.975 nan 8.230 nan 0.000 0.512 78 S N 5.163 120.878 115.700 0.025 0.000 2.614 78 S HA 0.441 4.910 4.470 -0.001 0.000 0.275 78 S C -0.365 174.243 174.600 0.014 0.000 1.161 78 S CA -0.356 57.851 58.200 0.011 0.000 0.969 78 S CB 0.373 63.577 63.200 0.005 0.000 1.059 78 S HN 0.972 nan 8.310 nan 0.000 0.482 79 N N 3.700 122.406 118.700 0.010 0.000 2.721 79 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 79 N C -0.293 175.224 175.510 0.011 0.000 1.072 79 N CA 1.253 54.309 53.050 0.009 0.000 0.710 79 N CB -1.544 36.947 38.487 0.007 0.000 0.993 79 N HN 0.847 nan 8.380 nan 0.000 0.547 80 N N -1.576 117.133 118.700 0.015 0.000 2.714 80 N HA -0.214 4.525 4.740 -0.001 0.000 0.250 80 N C -0.839 174.683 175.510 0.019 0.000 1.117 80 N CA 1.282 54.342 53.050 0.017 0.000 0.719 80 N CB -0.801 37.692 38.487 0.010 0.000 1.081 80 N HN 0.660 nan 8.380 nan 0.000 0.557 81 E N 0.302 120.517 120.200 0.026 0.000 2.199 81 E HA 0.509 4.858 4.350 -0.001 0.000 0.269 81 E C 0.101 176.735 176.600 0.057 0.000 0.899 81 E CA -0.660 55.757 56.400 0.028 0.000 0.772 81 E CB 1.701 31.412 29.700 0.019 0.000 1.155 81 E HN 0.142 nan 8.360 nan 0.000 0.408 82 I N 1.920 122.526 120.570 0.060 0.000 2.353 82 I HA 0.222 4.391 4.170 -0.001 0.000 0.293 82 I C -0.185 175.987 176.117 0.091 0.000 0.992 82 I CA -0.120 61.248 61.300 0.115 0.000 1.268 82 I CB 1.478 39.517 38.000 0.065 0.000 1.387 82 I HN 0.329 nan 8.210 nan 0.000 0.478 83 T N 4.847 119.485 114.554 0.140 0.000 2.881 83 T HA 0.290 4.639 4.350 -0.001 0.000 0.291 83 T C -0.475 174.304 174.700 0.131 0.000 0.990 83 T CA -0.353 61.800 62.100 0.089 0.000 0.976 83 T CB 0.888 69.793 68.868 0.060 0.000 0.970 83 T HN 0.502 nan 8.240 nan 0.000 0.438 84 c N 2.414 121.055 118.600 0.068 0.000 2.539 84 c HA 0.655 5.224 4.570 -0.001 0.000 0.392 84 c C 1.288 175.411 174.090 0.056 0.000 1.269 84 c CA -0.377 55.988 56.329 0.061 0.000 2.250 84 c CB 0.704 43.180 42.510 -0.056 0.000 2.584 84 c HN 0.888 nan 8.230 nan 0.000 0.589 85 S N 0.826 116.574 115.700 0.080 0.000 2.541 85 S HA 0.237 4.707 4.470 -0.001 0.000 0.283 85 S C 1.182 175.807 174.600 0.041 0.000 1.196 85 S CA -0.157 58.082 58.200 0.065 0.000 1.062 85 S CB 0.974 64.227 63.200 0.089 0.000 1.009 85 S HN 0.951 nan 8.310 nan 0.000 0.502 86 S N 3.131 118.849 115.700 0.029 0.000 2.474 86 S HA -0.019 4.450 4.470 -0.001 0.000 0.235 86 S C 1.063 175.680 174.600 0.028 0.000 0.997 86 S CA 0.556 58.769 58.200 0.022 0.000 0.949 86 S CB -0.285 62.925 63.200 0.015 0.000 0.766 86 S HN 0.776 nan 8.310 nan 0.000 0.517 87 E N 1.719 121.941 120.200 0.037 0.000 2.427 87 E HA 0.127 4.476 4.350 -0.001 0.000 0.196 87 E C -0.230 176.400 176.600 0.051 0.000 1.028 87 E CA 0.042 56.466 56.400 0.040 0.000 0.864 87 E CB -0.327 29.397 29.700 0.040 0.000 0.813 87 E HN 0.555 nan 8.360 nan 0.000 0.514 88 N N 2.547 121.283 118.700 0.060 0.000 2.513 88 N HA 0.017 4.756 4.740 -0.001 0.000 0.268 88 N C 0.318 175.855 175.510 0.046 0.000 1.180 88 N CA 0.125 53.216 53.050 0.068 0.000 0.948 88 N CB 0.455 38.982 38.487 0.067 0.000 1.083 88 N HN 0.015 nan 8.380 nan 0.000 0.455 89 N N 0.565 119.293 118.700 0.047 0.000 2.327 89 N HA 0.116 4.855 4.740 -0.001 0.000 0.257 89 N C 1.143 176.673 175.510 0.033 0.000 1.281 89 N CA -0.312 52.757 53.050 0.033 0.000 0.942 89 N CB 0.278 38.782 38.487 0.027 0.000 1.199 89 N HN 0.541 nan 8.380 nan 0.000 0.532 90 A N 0.110 122.944 122.820 0.024 0.000 1.883 90 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 90 A C 2.493 180.104 177.584 0.044 0.000 1.186 90 A CA 1.763 53.819 52.037 0.031 0.000 0.624 90 A CB -1.137 17.870 19.000 0.012 0.000 0.822 90 A HN 0.767 nan 8.150 nan 0.000 0.444 91 c N -0.480 118.130 118.600 0.017 0.000 2.462 91 c HA -0.086 4.483 4.570 -0.001 0.000 0.278 91 c C 2.629 176.747 174.090 0.048 0.000 1.253 91 c CA 1.634 57.968 56.329 0.008 0.000 1.713 91 c CB -1.322 41.173 42.510 -0.025 0.000 2.049 91 c HN 0.697 nan 8.230 nan 0.000 0.477 92 E N 1.043 121.276 120.200 0.055 0.000 2.097 92 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 92 E C 2.335 178.932 176.600 -0.004 0.000 1.000 92 E CA 1.832 58.285 56.400 0.088 0.000 0.804 92 E CB -0.403 29.376 29.700 0.132 0.000 0.740 92 E HN 0.746 nan 8.360 nan 0.000 0.454 93 A N 0.019 122.842 122.820 0.005 0.000 1.930 93 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 93 A C 2.053 179.592 177.584 -0.075 0.000 1.175 93 A CA 1.024 53.032 52.037 -0.049 0.000 0.627 93 A CB -0.708 18.291 19.000 -0.002 0.000 0.815 93 A HN 0.323 nan 8.150 nan 0.000 0.443 94 F N 0.487 120.360 119.950 -0.127 0.000 2.102 94 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 94 F C 2.003 177.701 175.800 -0.170 0.000 1.105 94 F CA 1.814 59.737 58.000 -0.128 0.000 1.239 94 F CB -0.129 38.812 39.000 -0.099 0.000 0.991 94 F HN 0.162 nan 8.300 nan 0.000 0.474 95 I N -0.962 119.632 120.570 0.041 0.000 2.226 95 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 95 I C 2.759 178.667 176.117 -0.349 0.000 1.100 95 I CA 1.101 62.347 61.300 -0.091 0.000 1.374 95 I CB -0.746 37.211 38.000 -0.073 0.000 1.057 95 I HN 0.356 nan 8.210 nan 0.000 0.413 96 c N 1.075 119.265 118.600 -0.684 0.000 2.413 96 c HA -0.217 4.352 4.570 -0.001 0.000 0.276 96 c C 2.785 176.564 174.090 -0.518 0.000 1.248 96 c CA 1.744 57.449 56.329 -1.039 0.000 1.742 96 c CB -1.450 40.493 42.510 -0.945 0.000 2.017 96 c HN 0.561 nan 8.230 nan 0.000 0.481 97 N N -0.428 118.028 118.700 -0.406 0.000 2.142 97 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 97 N C 1.801 177.110 175.510 -0.336 0.000 1.023 97 N CA 1.979 54.817 53.050 -0.353 0.000 0.852 97 N CB -0.283 37.965 38.487 -0.398 0.000 0.998 97 N HN 0.604 nan 8.380 nan 0.000 0.424 98 c N 0.939 119.329 118.600 -0.350 0.000 2.413 98 c HA -0.100 4.469 4.570 -0.001 0.000 0.276 98 c C 2.266 176.253 174.090 -0.172 0.000 1.236 98 c CA 0.543 56.730 56.329 -0.236 0.000 1.735 98 c CB -1.065 41.364 42.510 -0.135 0.000 2.031 98 c HN 0.500 nan 8.230 nan 0.000 0.474 99 D N -0.040 120.216 120.400 -0.240 0.000 2.097 99 D HA -0.107 4.532 4.640 -0.001 0.000 0.197 99 D C 2.286 178.444 176.300 -0.237 0.000 0.984 99 D CA 0.929 54.691 54.000 -0.397 0.000 0.826 99 D CB -0.542 40.091 40.800 -0.278 0.000 0.973 99 D HN 0.466 nan 8.370 nan 0.000 0.460 100 R N 0.611 120.979 120.500 -0.220 0.000 2.083 100 R HA -0.152 4.187 4.340 -0.001 0.000 0.237 100 R C 1.709 177.901 176.300 -0.180 0.000 1.137 100 R CA 1.447 57.442 56.100 -0.176 0.000 0.951 100 R CB -0.024 30.178 30.300 -0.164 0.000 0.851 100 R HN 0.058 nan 8.270 nan 0.000 0.434 101 N N 0.320 118.904 118.700 -0.192 0.000 2.166 101 N HA -0.129 4.611 4.740 -0.001 0.000 0.186 101 N C 1.501 176.881 175.510 -0.217 0.000 1.019 101 N CA 1.571 54.516 53.050 -0.174 0.000 0.856 101 N CB -0.365 38.025 38.487 -0.162 0.000 0.993 101 N HN 0.367 nan 8.380 nan 0.000 0.426 102 A N 0.695 123.338 122.820 -0.294 0.000 1.897 102 A HA 0.121 4.440 4.320 -0.001 0.000 0.215 102 A C 2.324 179.395 177.584 -0.856 0.000 1.181 102 A CA 1.682 53.397 52.037 -0.537 0.000 0.620 102 A CB -0.835 17.744 19.000 -0.701 0.000 0.821 102 A HN 0.287 nan 8.150 nan 0.000 0.443 103 A N 0.120 122.607 122.820 -0.555 0.000 1.908 103 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 103 A C 2.117 179.507 177.584 -0.323 0.000 1.181 103 A CA 1.617 53.346 52.037 -0.514 0.000 0.627 103 A CB -0.630 18.219 19.000 -0.252 0.000 0.818 103 A HN 0.504 nan 8.150 nan 0.000 0.445 104 I N -1.126 119.313 120.570 -0.219 0.000 2.179 104 I HA -0.292 3.877 4.170 -0.001 0.000 0.242 104 I C 2.693 178.758 176.117 -0.088 0.000 1.088 104 I CA 1.193 62.420 61.300 -0.122 0.000 1.357 104 I CB -0.538 37.406 38.000 -0.095 0.000 1.051 104 I HN 0.541 nan 8.210 nan 0.000 0.409 105 c N 1.082 119.615 118.600 -0.112 0.000 2.393 105 c HA -0.246 4.323 4.570 -0.001 0.000 0.276 105 c C 2.858 177.020 174.090 0.119 0.000 1.215 105 c CA 0.902 57.226 56.329 -0.009 0.000 1.743 105 c CB -1.096 41.409 42.510 -0.009 0.000 2.044 105 c HN 0.443 nan 8.230 nan 0.000 0.464 106 F N 2.048 121.900 119.950 -0.164 0.000 2.161 106 F HA -0.089 4.437 4.527 -0.001 0.000 0.300 106 F C 2.859 178.599 175.800 -0.100 0.000 1.089 106 F CA 1.733 59.600 58.000 -0.221 0.000 1.282 106 F CB -1.597 37.038 39.000 -0.609 0.000 1.010 106 F HN 0.437 nan 8.300 nan 0.000 0.485 107 S N -0.823 114.935 115.700 0.098 0.000 2.515 107 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 107 S C 1.445 176.087 174.600 0.069 0.000 0.987 107 S CA 0.575 58.818 58.200 0.072 0.000 0.936 107 S CB -0.231 62.980 63.200 0.019 0.000 0.766 107 S HN 0.265 nan 8.310 nan 0.000 0.528 108 K N 1.255 121.696 120.400 0.069 0.000 2.374 108 K HA 0.305 4.624 4.320 -0.001 0.000 0.202 108 K C 0.304 176.943 176.600 0.065 0.000 1.040 108 K CA 0.171 56.490 56.287 0.053 0.000 1.085 108 K CB 1.252 33.772 32.500 0.032 0.000 0.873 108 K HN 0.523 nan 8.250 nan 0.000 0.539 109 V N -0.569 119.399 119.914 0.089 0.000 2.960 109 V HA 0.590 4.709 4.120 -0.001 0.000 0.315 109 V C -2.806 173.353 176.094 0.107 0.000 1.087 109 V CA -2.647 59.705 62.300 0.087 0.000 0.982 109 V CB 1.362 33.236 31.823 0.085 0.000 1.039 109 V HN -0.141 nan 8.190 nan 0.000 0.437 110 P HA 0.232 nan 4.420 nan 0.000 0.269 110 P C -1.526 175.869 177.300 0.159 0.000 1.215 110 P CA 0.234 63.407 63.100 0.122 0.000 0.780 110 P CB 0.058 31.816 31.700 0.098 0.000 0.898 111 Y N 2.169 122.500 120.300 0.051 0.000 2.342 111 Y HA 0.316 4.866 4.550 -0.001 0.000 0.338 111 Y C -0.225 175.737 175.900 0.104 0.000 0.965 111 Y CA -0.536 57.590 58.100 0.044 0.000 1.159 111 Y CB 0.780 39.214 38.460 -0.045 0.000 1.157 111 Y HN 0.258 nan 8.280 nan 0.000 0.486 112 N N 6.951 125.678 118.700 0.044 0.000 2.501 112 N HA 0.151 4.890 4.740 -0.001 0.000 0.245 112 N C 0.373 175.834 175.510 -0.082 0.000 0.974 112 N CA -0.326 52.725 53.050 0.003 0.000 0.941 112 N CB 1.714 40.147 38.487 -0.090 0.000 1.122 112 N HN 0.759 nan 8.380 nan 0.000 0.507 113 K N 1.280 121.707 120.400 0.045 0.000 2.209 113 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 113 K C 0.699 177.238 176.600 -0.101 0.000 1.048 113 K CA 1.268 57.595 56.287 0.068 0.000 0.940 113 K CB 0.275 32.839 32.500 0.107 0.000 0.729 113 K HN 0.434 nan 8.250 nan 0.000 0.451 114 E N -0.520 119.549 120.200 -0.217 0.000 2.333 114 E HA -0.151 4.198 4.350 -0.001 0.000 0.198 114 E C 0.869 177.281 176.600 -0.313 0.000 1.007 114 E CA 1.049 57.285 56.400 -0.274 0.000 0.845 114 E CB -0.077 29.419 29.700 -0.339 0.000 0.766 114 E HN 0.517 nan 8.360 nan 0.000 0.507 115 H N -0.911 117.943 119.070 -0.361 0.000 2.586 115 H HA 0.161 4.716 4.556 -0.001 0.000 0.273 115 H C 0.381 175.263 175.328 -0.744 0.000 0.997 115 H CA -0.538 55.147 56.048 -0.604 0.000 1.177 115 H CB 0.464 29.711 29.762 -0.859 0.000 1.471 115 H HN -0.171 nan 8.280 nan 0.000 0.538 116 K N 1.823 121.997 120.400 -0.376 0.000 2.350 116 K HA -0.024 4.295 4.320 -0.001 0.000 0.279 116 K C -0.007 176.536 176.600 -0.096 0.000 1.027 116 K CA -0.177 56.015 56.287 -0.159 0.000 0.969 116 K CB 0.174 32.694 32.500 0.034 0.000 0.954 116 K HN 0.166 nan 8.250 nan 0.000 0.474 117 N N 1.801 120.471 118.700 -0.051 0.000 2.688 117 N HA -0.252 4.487 4.740 -0.001 0.000 0.258 117 N C -0.988 174.490 175.510 -0.054 0.000 1.016 117 N CA 0.541 53.570 53.050 -0.034 0.000 0.747 117 N CB -1.207 37.271 38.487 -0.015 0.000 0.895 117 N HN 0.442 nan 8.380 nan 0.000 0.543 118 L N 0.849 122.025 121.223 -0.078 0.000 2.380 118 L HA 0.190 4.529 4.340 -0.001 0.000 0.273 118 L C 0.811 177.649 176.870 -0.054 0.000 1.138 118 L CA 0.013 54.808 54.840 -0.076 0.000 0.832 118 L CB 0.583 42.573 42.059 -0.115 0.000 1.124 118 L HN 0.128 nan 8.230 nan 0.000 0.454 119 D N 4.969 125.343 120.400 -0.042 0.000 2.450 119 D HA -0.064 4.575 4.640 -0.001 0.000 0.247 119 D C 1.278 177.553 176.300 -0.042 0.000 1.162 119 D CA 0.047 54.026 54.000 -0.035 0.000 0.879 119 D CB 0.858 41.642 40.800 -0.027 0.000 1.163 119 D HN 0.698 nan 8.370 nan 0.000 0.472 120 M N 3.514 123.089 119.600 -0.040 0.000 2.435 120 M HA -0.187 4.292 4.480 -0.001 0.000 0.262 120 M C 1.658 177.933 176.300 -0.043 0.000 1.065 120 M CA 1.159 56.431 55.300 -0.047 0.000 1.076 120 M CB -0.409 32.166 32.600 -0.041 0.000 1.403 120 M HN 0.238 nan 8.290 nan 0.000 0.454 121 K N 0.848 121.228 120.400 -0.033 0.000 2.281 121 K HA -0.123 4.196 4.320 -0.001 0.000 0.203 121 K C 0.804 177.386 176.600 -0.029 0.000 1.046 121 K CA 2.133 58.404 56.287 -0.027 0.000 0.938 121 K CB -0.699 31.789 32.500 -0.020 0.000 0.737 121 K HN 0.483 nan 8.250 nan 0.000 0.458 122 N N -0.219 118.459 118.700 -0.037 0.000 2.515 122 N HA 0.043 4.782 4.740 -0.001 0.000 0.185 122 N C -0.393 175.089 175.510 -0.047 0.000 1.109 122 N CA 0.275 53.301 53.050 -0.040 0.000 0.903 122 N CB 0.205 38.661 38.487 -0.051 0.000 0.969 122 N HN 0.229 nan 8.380 nan 0.000 0.450 123 c N 0.000 118.567 118.600 -0.055 0.000 2.653 123 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 123 c CA 0.000 56.287 56.329 -0.070 0.000 1.963 123 c CB 0.000 42.439 42.510 -0.118 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568