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 3d5n_1_H DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAG EXXXXXGDKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDIDKK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.635 175.510 0.208 0.000 1.280 2 N CA 0.000 53.076 53.050 0.043 0.000 0.885 2 N CB 0.000 38.384 38.487 -0.172 0.000 1.341 3 I N -0.818 119.889 120.570 0.228 0.000 2.530 3 I HA 0.913 5.083 4.170 0.000 0.000 0.297 3 I C 0.021 176.156 176.117 0.031 0.000 1.011 3 I CA -0.663 60.735 61.300 0.163 0.000 1.107 3 I CB 1.864 39.866 38.000 0.004 0.000 1.285 3 I HN 0.279 nan 8.210 nan 0.000 0.436 4 G N 4.809 113.327 108.800 -0.470 0.000 2.448 4 G HA2 0.604 4.564 3.960 0.000 0.000 0.324 4 G HA3 0.604 4.564 3.960 0.000 0.000 0.324 4 G C -1.093 173.222 174.900 -0.975 0.000 1.203 4 G CA -0.667 43.726 45.100 -1.178 0.000 0.954 4 G HN 0.533 nan 8.290 nan 0.000 0.480 5 V N 2.145 121.687 119.914 -0.620 0.000 2.394 5 V HA 0.396 4.516 4.120 0.000 0.000 0.282 5 V C -0.020 175.886 176.094 -0.313 0.000 1.031 5 V CA -0.510 61.527 62.300 -0.438 0.000 0.881 5 V CB 1.363 32.950 31.823 -0.393 0.000 0.982 5 V HN 0.571 nan 8.190 nan 0.000 0.451 6 I N 5.911 126.321 120.570 -0.266 0.000 2.330 6 I HA 0.416 4.586 4.170 0.000 0.000 0.286 6 I C -0.356 175.655 176.117 -0.177 0.000 1.025 6 I CA -0.215 61.020 61.300 -0.109 0.000 1.197 6 I CB 1.218 39.189 38.000 -0.049 0.000 1.358 6 I HN 0.446 nan 8.210 nan 0.000 0.467 7 I N 7.337 127.808 120.570 -0.164 0.000 2.297 7 I HA 0.255 4.425 4.170 0.000 0.000 0.291 7 I C -0.098 175.964 176.117 -0.091 0.000 1.033 7 I CA -0.455 60.746 61.300 -0.165 0.000 1.253 7 I CB 0.735 38.642 38.000 -0.155 0.000 1.396 7 I HN 0.337 nan 8.210 nan 0.000 0.476 8 L N 6.601 127.781 121.223 -0.071 0.000 2.290 8 L HA 0.431 4.771 4.340 0.000 0.000 0.284 8 L C 0.802 177.654 176.870 -0.031 0.000 1.078 8 L CA 0.038 54.853 54.840 -0.041 0.000 0.815 8 L CB 1.153 43.197 42.059 -0.025 0.000 1.162 8 L HN 0.772 nan 8.230 nan 0.000 0.435 9 A N 2.282 125.083 122.820 -0.031 0.000 2.596 9 A HA 0.448 4.768 4.320 0.000 0.000 0.276 9 A C 1.336 178.892 177.584 -0.047 0.000 0.962 9 A CA 0.444 52.464 52.037 -0.029 0.000 1.010 9 A CB 0.297 19.281 19.000 -0.026 0.000 1.220 9 A HN 0.733 nan 8.150 nan 0.000 0.549 10 A N -0.148 122.642 122.820 -0.050 0.000 2.067 10 A HA 0.442 4.762 4.320 0.000 0.000 0.219 10 A C 1.714 179.196 177.584 -0.171 0.000 1.158 10 A CA 1.540 53.523 52.037 -0.090 0.000 0.661 10 A CB -0.791 18.204 19.000 -0.008 0.000 0.801 10 A HN 2.292 nan 8.150 nan 0.000 0.452 11 G N -2.745 106.004 108.800 -0.085 0.000 2.855 11 G HA2 0.411 4.371 3.960 0.000 0.000 0.352 11 G HA3 0.411 4.371 3.960 0.000 0.000 0.352 11 G C -0.351 174.537 174.900 -0.019 0.000 1.415 11 G CA 0.371 45.423 45.100 -0.081 0.000 0.871 11 G HN 1.647 nan 8.290 nan 0.000 0.543 19 D N -0.471 119.684 120.400 -0.408 0.000 2.144 19 D HA 0.073 4.713 4.640 0.000 0.000 0.199 19 D C 2.515 178.723 176.300 -0.152 0.000 0.984 19 D CA 3.527 57.373 54.000 -0.256 0.000 0.834 19 D CB -0.800 39.864 40.800 -0.227 0.000 0.955 19 D HN 1.053 nan 8.370 nan 0.000 0.465 20 K N 0.536 120.857 120.400 -0.132 0.000 2.034 20 K HA -0.071 4.249 4.320 0.000 0.000 0.214 20 K C 2.389 178.946 176.600 -0.070 0.000 1.051 20 K CA 1.627 57.866 56.287 -0.079 0.000 0.931 20 K CB -1.434 31.032 32.500 -0.057 0.000 0.715 20 K HN 0.583 nan 8.250 nan 0.000 0.446 21 L N -0.072 121.108 121.223 -0.071 0.000 2.187 21 L HA -0.104 4.236 4.340 0.000 0.000 0.213 21 L C 2.557 179.390 176.870 -0.061 0.000 1.100 21 L CA 0.628 55.432 54.840 -0.060 0.000 0.765 21 L CB -0.355 41.677 42.059 -0.045 0.000 0.904 21 L HN 0.277 nan 8.230 nan 0.000 0.437 22 L N -0.037 121.145 121.223 -0.068 0.000 2.554 22 L HA 0.178 4.518 4.340 0.000 0.000 0.226 22 L C 1.451 178.289 176.870 -0.053 0.000 1.137 22 L CA 0.264 55.069 54.840 -0.059 0.000 0.863 22 L CB -0.889 41.131 42.059 -0.064 0.000 0.985 22 L HN 0.124 nan 8.230 nan 0.000 0.451 23 A N 0.644 123.431 122.820 -0.055 0.000 2.425 23 A HA 0.171 4.491 4.320 0.000 0.000 0.242 23 A C 0.579 178.138 177.584 -0.042 0.000 1.077 23 A CA -0.021 51.989 52.037 -0.044 0.000 0.781 23 A CB 0.289 19.265 19.000 -0.039 0.000 1.020 23 A HN 0.238 nan 8.150 nan 0.000 0.494 24 K N 0.058 120.438 120.400 -0.032 0.000 2.109 24 K HA 0.702 5.022 4.320 0.000 0.000 0.243 24 K C -0.997 175.589 176.600 -0.024 0.000 1.006 24 K CA -0.313 55.956 56.287 -0.030 0.000 0.917 24 K CB 1.198 33.685 32.500 -0.022 0.000 1.081 24 K HN 0.585 nan 8.250 nan 0.000 0.468 25 I N 2.126 122.681 120.570 -0.024 0.000 2.605 25 I HA -0.001 4.169 4.170 0.000 0.000 0.276 25 I C -1.156 174.959 176.117 -0.003 0.000 1.161 25 I CA -0.154 61.142 61.300 -0.007 0.000 1.064 25 I CB 1.315 39.296 38.000 -0.032 0.000 1.238 25 I HN 0.722 nan 8.210 nan 0.000 0.487 26 D N 5.050 125.454 120.400 0.005 0.000 2.760 26 D HA -0.211 4.429 4.640 0.000 0.000 0.244 26 D C 0.559 176.855 176.300 -0.005 0.000 1.096 26 D CA 1.237 55.239 54.000 0.004 0.000 0.716 26 D CB -0.640 40.165 40.800 0.008 0.000 1.075 26 D HN 0.808 nan 8.370 nan 0.000 0.434 27 N N -2.000 116.696 118.700 -0.008 0.000 2.955 27 N HA -0.209 4.531 4.740 0.000 0.000 0.230 27 N C 0.029 175.528 175.510 -0.017 0.000 0.891 27 N CA 1.718 54.761 53.050 -0.012 0.000 1.002 27 N CB -1.157 37.324 38.487 -0.009 0.000 1.063 27 N HN 0.646 nan 8.380 nan 0.000 0.601 28 T N 1.253 115.793 114.554 -0.023 0.000 2.856 28 T HA 0.519 4.869 4.350 0.000 0.000 0.283 28 T C -2.861 171.814 174.700 -0.041 0.000 1.008 28 T CA -1.772 60.310 62.100 -0.030 0.000 0.997 28 T CB 2.203 71.053 68.868 -0.031 0.000 0.992 28 T HN -0.228 nan 8.240 nan 0.000 0.454 29 P HA 0.147 nan 4.420 nan 0.000 0.268 29 P C 1.077 178.336 177.300 -0.067 0.000 1.205 29 P CA -0.309 62.761 63.100 -0.050 0.000 0.771 29 P CB 0.265 31.940 31.700 -0.042 0.000 0.858 30 I N 2.369 122.889 120.570 -0.083 0.000 2.361 30 I HA -0.086 4.084 4.170 0.000 0.000 0.251 30 I C 1.077 177.136 176.117 -0.097 0.000 1.133 30 I CA 1.134 62.361 61.300 -0.122 0.000 1.413 30 I CB -0.665 37.248 38.000 -0.146 0.000 1.073 30 I HN 0.142 nan 8.210 nan 0.000 0.424 34 T N 1.640 116.154 114.554 -0.066 0.000 2.684 34 T HA -0.062 4.288 4.350 0.000 0.000 0.267 34 T C 1.668 176.428 174.700 0.100 0.000 1.036 34 T CA 1.798 63.897 62.100 -0.001 0.000 1.148 34 T CB -0.183 68.704 68.868 0.031 0.000 0.863 34 T HN 0.179 nan 8.240 nan 0.000 0.436 35 I N 0.678 121.296 120.570 0.081 0.000 2.335 35 I HA -0.205 3.965 4.170 0.000 0.000 0.251 35 I C 2.722 178.901 176.117 0.104 0.000 1.129 35 I CA 1.290 62.659 61.300 0.116 0.000 1.402 35 I CB -0.301 37.726 38.000 0.046 0.000 1.069 35 I HN 0.177 nan 8.210 nan 0.000 0.424 36 R N 0.887 121.403 120.500 0.027 0.000 2.090 36 R HA -0.082 4.258 4.340 0.000 0.000 0.228 36 R C 2.353 178.625 176.300 -0.047 0.000 1.110 36 R CA 1.461 57.559 56.100 -0.004 0.000 0.973 36 R CB -0.389 29.896 30.300 -0.026 0.000 0.869 36 R HN 0.463 nan 8.270 nan 0.000 0.440 37 I N -1.869 118.616 120.570 -0.142 0.000 2.530 37 I HA -0.231 3.939 4.170 0.000 0.000 0.257 37 I C 0.888 176.785 176.117 -0.367 0.000 1.179 37 I CA 1.613 62.737 61.300 -0.293 0.000 1.440 37 I CB -0.454 37.289 38.000 -0.428 0.000 1.087 37 I HN 0.108 nan 8.210 nan 0.000 0.440 38 Y N 2.166 122.455 120.300 -0.019 0.000 2.466 38 Y HA 0.378 4.929 4.550 0.000 0.000 0.272 38 Y C 2.300 178.195 175.900 -0.008 0.000 1.169 38 Y CA 0.262 58.352 58.100 -0.017 0.000 1.285 38 Y CB -0.492 37.952 38.460 -0.026 0.000 1.078 38 Y HN 0.310 nan 8.280 nan 0.000 0.523 39 G N 1.405 110.257 108.800 0.087 0.000 2.667 39 G HA2 -0.464 3.496 3.960 0.000 0.000 0.379 39 G HA3 -0.464 3.496 3.960 0.000 0.000 0.379 39 G C 1.069 176.009 174.900 0.066 0.000 1.236 39 G CA 1.476 46.610 45.100 0.056 0.000 0.946 39 G HN 0.351 nan 8.290 nan 0.000 0.573 40 D N 0.579 121.012 120.400 0.055 0.000 2.178 40 D HA -0.007 4.633 4.640 0.000 0.000 0.201 40 D C 1.737 178.081 176.300 0.072 0.000 0.980 40 D CA 0.460 54.494 54.000 0.057 0.000 0.842 40 D CB -0.222 40.607 40.800 0.048 0.000 0.948 40 D HN 0.356 nan 8.370 nan 0.000 0.472 41 L N 1.481 122.754 121.223 0.082 0.000 2.581 41 L HA -0.128 4.212 4.340 0.000 0.000 0.299 41 L C 1.044 177.965 176.870 0.085 0.000 1.261 41 L CA 0.322 55.214 54.840 0.087 0.000 0.866 41 L CB 0.193 42.310 42.059 0.098 0.000 1.113 41 L HN 0.005 nan 8.230 nan 0.000 0.514 42 E N 4.713 124.974 120.200 0.101 0.000 1.985 42 E HA 0.043 4.393 4.350 0.000 0.000 0.268 42 E C -0.335 176.332 176.600 0.111 0.000 1.219 42 E CA -0.318 56.166 56.400 0.140 0.000 0.942 42 E CB 0.339 30.193 29.700 0.255 0.000 1.045 42 E HN 0.384 nan 8.360 nan 0.000 0.413 43 K N 3.849 124.297 120.400 0.080 0.000 2.416 43 K HA 0.634 4.954 4.320 0.000 0.000 0.244 43 K C -0.360 176.274 176.600 0.057 0.000 1.044 43 K CA -0.917 55.394 56.287 0.039 0.000 0.972 43 K CB 1.451 33.938 32.500 -0.022 0.000 1.286 43 K HN 0.424 nan 8.250 nan 0.000 0.500 44 I N 0.665 121.231 120.570 -0.007 0.000 2.715 44 I HA 0.220 4.390 4.170 0.000 0.000 0.288 44 I C -1.921 174.131 176.117 -0.107 0.000 1.371 44 I CA -0.995 60.244 61.300 -0.102 0.000 1.056 44 I CB 1.567 39.456 38.000 -0.186 0.000 1.339 44 I HN 0.567 nan 8.210 nan 0.000 0.425 45 I N 8.061 128.561 120.570 -0.116 0.000 2.353 45 I HA 0.424 4.594 4.170 0.000 0.000 0.293 45 I C -0.103 175.960 176.117 -0.090 0.000 0.992 45 I CA -0.238 61.010 61.300 -0.088 0.000 1.268 45 I CB 1.340 39.303 38.000 -0.062 0.000 1.387 45 I HN 0.289 nan 8.210 nan 0.000 0.478 46 I N 6.664 127.193 120.570 -0.069 0.000 2.362 46 I HA 0.480 4.650 4.170 0.000 0.000 0.289 46 I C -0.521 175.575 176.117 -0.034 0.000 0.994 46 I CA -0.686 60.582 61.300 -0.054 0.000 1.158 46 I CB 1.337 39.309 38.000 -0.046 0.000 1.315 46 I HN 0.164 nan 8.210 nan 0.000 0.451 47 V N 4.776 124.683 119.914 -0.012 0.000 3.019 47 V HA 0.842 4.962 4.120 0.000 0.000 0.317 47 V C 0.501 176.595 176.094 0.001 0.000 1.094 47 V CA -0.269 62.034 62.300 0.005 0.000 1.000 47 V CB 1.774 33.627 31.823 0.050 0.000 1.060 47 V HN 0.951 nan 8.190 nan 0.000 0.443 48 G N 0.163 108.909 108.800 -0.089 0.000 3.420 48 G HA2 0.471 4.431 3.960 0.000 0.000 0.183 48 G HA3 0.471 4.431 3.960 0.000 0.000 0.183 48 G C 1.047 175.710 174.900 -0.395 0.000 1.315 48 G CA 0.671 45.604 45.100 -0.277 0.000 0.958 48 G HN 0.821 nan 8.290 nan 0.000 0.745 49 K N -0.469 119.130 120.400 -1.336 0.000 2.015 49 K HA -0.122 4.198 4.320 0.000 0.000 0.216 49 K C 1.915 178.133 176.600 -0.635 0.000 1.052 49 K CA 2.371 57.989 56.287 -1.115 0.000 0.937 49 K CB -1.464 29.906 32.500 -1.882 0.000 0.719 49 K HN 0.503 nan 8.250 nan 0.000 0.446 50 Y N 0.367 120.508 120.300 -0.265 0.000 2.547 50 Y HA 0.250 4.800 4.550 0.000 0.000 0.325 50 Y C 1.937 177.774 175.900 -0.104 0.000 1.165 50 Y CA -0.650 57.361 58.100 -0.148 0.000 1.300 50 Y CB -0.960 37.417 38.460 -0.139 0.000 1.126 50 Y HN 0.096 nan 8.280 nan 0.000 0.513 51 V N 1.080 120.990 119.914 -0.008 0.000 2.250 51 V HA -0.377 3.743 4.120 0.000 0.000 0.250 51 V C 1.904 177.986 176.094 -0.020 0.000 1.060 51 V CA 2.579 64.876 62.300 -0.005 0.000 1.030 51 V CB -0.124 31.689 31.823 -0.016 0.000 0.643 51 V HN 0.563 nan 8.190 nan 0.000 0.445 52 N N 0.013 118.689 118.700 -0.040 0.000 2.348 52 N HA -0.091 4.649 4.740 0.000 0.000 0.185 52 N C 0.854 176.356 175.510 -0.014 0.000 1.019 52 N CA 0.981 54.008 53.050 -0.039 0.000 0.880 52 N CB -0.263 38.195 38.487 -0.048 0.000 0.965 52 N HN 0.703 nan 8.380 nan 0.000 0.437 56 P HA -0.105 nan 4.420 nan 0.000 0.216 56 P C 1.565 178.854 177.300 -0.018 0.000 1.150 56 P CA 0.989 64.078 63.100 -0.019 0.000 0.837 56 P CB 0.240 31.929 31.700 -0.019 0.000 0.786 57 L N -1.897 119.314 121.223 -0.019 0.000 2.201 57 L HA -0.025 4.315 4.340 0.000 0.000 0.212 57 L C 1.295 178.154 176.870 -0.018 0.000 1.105 57 L CA 1.301 56.130 54.840 -0.019 0.000 0.775 57 L CB -1.061 40.985 42.059 -0.022 0.000 0.913 57 L HN -0.066 nan 8.230 nan 0.000 0.440 61 Q N 0.252 120.040 119.800 -0.020 0.000 2.416 61 Q HA 0.647 4.987 4.340 0.000 0.000 0.279 61 Q C -0.739 175.230 176.000 -0.052 0.000 1.101 61 Q CA -0.592 55.192 55.803 -0.031 0.000 0.830 61 Q CB 2.564 31.282 28.738 -0.033 0.000 1.402 61 Q HN 0.167 nan 8.270 nan 0.000 0.445 62 I N 1.799 122.319 120.570 -0.082 0.000 2.363 62 I HA 0.223 4.393 4.170 0.000 0.000 0.292 62 I C -0.726 175.295 176.117 -0.160 0.000 1.075 62 I CA -0.418 60.802 61.300 -0.134 0.000 1.333 62 I CB 0.476 38.344 38.000 -0.219 0.000 1.415 62 I HN 0.174 nan 8.210 nan 0.000 0.502 63 V N 8.103 127.946 119.914 -0.118 0.000 2.483 63 V HA 0.469 4.589 4.120 0.000 0.000 0.295 63 V C 0.066 176.105 176.094 -0.092 0.000 1.035 63 V CA -0.549 61.694 62.300 -0.095 0.000 0.896 63 V CB 2.148 33.946 31.823 -0.043 0.000 0.986 63 V HN 0.458 nan 8.190 nan 0.000 0.447 64 I N 4.423 124.942 120.570 -0.085 0.000 2.439 64 I HA 0.307 4.477 4.170 0.000 0.000 0.283 64 I C -1.108 175.027 176.117 0.031 0.000 1.023 64 I CA -0.716 60.558 61.300 -0.042 0.000 1.100 64 I CB 1.502 39.439 38.000 -0.105 0.000 1.238 64 I HN 0.627 nan 8.210 nan 0.000 0.445 65 Y N 7.399 127.681 120.300 -0.030 0.000 2.359 65 Y HA 0.261 4.811 4.550 0.000 0.000 0.334 65 Y C 0.019 175.924 175.900 0.007 0.000 1.058 65 Y CA -0.331 57.761 58.100 -0.015 0.000 1.244 65 Y CB 0.584 39.032 38.460 -0.020 0.000 1.187 65 Y HN 0.503 nan 8.280 nan 0.000 0.510 66 N N 8.872 127.140 118.700 -0.720 0.000 2.485 66 N HA 0.264 5.004 4.740 0.000 0.000 0.243 66 N C -2.132 172.873 175.510 -0.842 0.000 0.987 66 N CA -2.539 50.184 53.050 -0.544 0.000 0.940 66 N CB 1.417 39.822 38.487 -0.136 0.000 1.122 66 N HN 0.446 nan 8.380 nan 0.000 0.509 67 P HA -0.027 nan 4.420 nan 0.000 0.223 67 P C 0.153 176.987 177.300 -0.777 0.000 1.151 67 P CA 0.844 63.461 63.100 -0.805 0.000 0.787 67 P CB 0.010 31.226 31.700 -0.806 0.000 0.788 68 F N 0.027 119.810 119.950 -0.278 0.000 2.713 68 F HA 0.198 4.725 4.527 0.000 0.000 0.294 68 F C 1.967 177.616 175.800 -0.253 0.000 1.152 68 F CA -1.295 56.535 58.000 -0.283 0.000 1.385 68 F CB -1.269 37.632 39.000 -0.165 0.000 0.981 68 F HN 0.045 nan 8.300 nan 0.000 0.514 69 W N 0.968 122.230 121.300 -0.063 0.000 2.465 69 W HA -0.151 4.509 4.660 0.000 0.000 0.268 69 W C 1.223 177.730 176.519 -0.020 0.000 1.242 69 W CA 1.004 58.314 57.345 -0.057 0.000 1.248 69 W CB -0.857 28.533 29.460 -0.118 0.000 1.118 69 W HN 0.255 nan 8.180 nan 0.000 0.587 70 N N 1.745 120.064 118.700 -0.635 0.000 2.521 70 N HA -0.166 4.574 4.740 0.000 0.000 0.188 70 N C 0.838 176.247 175.510 -0.168 0.000 1.146 70 N CA 0.903 53.651 53.050 -0.503 0.000 0.893 70 N CB -0.696 37.235 38.487 -0.926 0.000 0.975 70 N HN 0.418 nan 8.380 nan 0.000 0.451 71 E N -0.344 119.802 120.200 -0.090 0.000 2.474 71 E HA 0.260 4.610 4.350 0.000 0.000 0.194 71 E C 0.196 176.795 176.600 -0.001 0.000 1.041 71 E CA 0.169 56.543 56.400 -0.043 0.000 0.874 71 E CB 0.241 29.915 29.700 -0.044 0.000 0.914 71 E HN 0.481 nan 8.360 nan 0.000 0.498 72 G N 1.162 109.988 108.800 0.043 0.000 2.525 72 G HA2 -0.179 3.781 3.960 0.000 0.000 0.685 72 G HA3 -0.179 3.781 3.960 0.000 0.000 0.685 72 G C 0.121 175.061 174.900 0.068 0.000 1.285 72 G CA -0.514 44.620 45.100 0.056 0.000 0.849 72 G HN 0.157 nan 8.290 nan 0.000 0.653 73 I N 1.042 121.653 120.570 0.067 0.000 2.479 73 I HA -0.244 3.926 4.170 0.000 0.000 0.258 73 I C 2.695 178.836 176.117 0.040 0.000 1.165 73 I CA 2.691 64.026 61.300 0.058 0.000 1.422 73 I CB 0.002 38.029 38.000 0.045 0.000 1.087 73 I HN 0.905 nan 8.210 nan 0.000 0.441 74 S N -1.209 114.508 115.700 0.029 0.000 2.419 74 S HA -0.247 4.223 4.470 0.000 0.000 0.235 74 S C 1.995 176.602 174.600 0.012 0.000 1.019 74 S CA 1.881 60.090 58.200 0.015 0.000 0.982 74 S CB -0.882 62.320 63.200 0.003 0.000 0.789 74 S HN 0.570 nan 8.310 nan 0.000 0.490 75 T N 1.424 115.992 114.554 0.024 0.000 2.737 75 T HA -0.033 4.317 4.350 0.000 0.000 0.265 75 T C 2.003 176.734 174.700 0.051 0.000 1.038 75 T CA 1.735 63.857 62.100 0.036 0.000 1.144 75 T CB -0.739 68.173 68.868 0.073 0.000 0.866 75 T HN 0.575 nan 8.240 nan 0.000 0.434 76 S N 1.082 116.814 115.700 0.053 0.000 2.368 76 S HA 0.076 4.546 4.470 0.000 0.000 0.224 76 S C 1.979 176.590 174.600 0.018 0.000 1.029 76 S CA 0.768 58.990 58.200 0.037 0.000 0.988 76 S CB -0.431 62.789 63.200 0.034 0.000 0.838 76 S HN 0.381 nan 8.310 nan 0.000 0.462 77 L N 1.340 122.571 121.223 0.013 0.000 1.989 77 L HA -0.196 4.144 4.340 0.000 0.000 0.211 77 L C 2.466 179.332 176.870 -0.007 0.000 1.071 77 L CA 1.482 56.323 54.840 0.001 0.000 0.749 77 L CB -0.448 41.613 42.059 0.003 0.000 0.890 77 L HN 0.301 nan 8.230 nan 0.000 0.431 78 K N -0.660 119.737 120.400 -0.006 0.000 2.063 78 K HA -0.215 4.105 4.320 0.000 0.000 0.208 78 K C 1.981 178.578 176.600 -0.005 0.000 1.048 78 K CA 1.008 57.284 56.287 -0.018 0.000 0.928 78 K CB -0.247 32.242 32.500 -0.019 0.000 0.713 78 K HN 0.071 nan 8.250 nan 0.000 0.442 79 L N 0.918 122.156 121.223 0.024 0.000 1.970 79 L HA -0.132 4.208 4.340 0.000 0.000 0.212 79 L C 2.451 179.371 176.870 0.083 0.000 1.071 79 L CA 2.110 56.985 54.840 0.058 0.000 0.751 79 L CB -1.461 40.633 42.059 0.060 0.000 0.889 79 L HN 0.300 nan 8.230 nan 0.000 0.432 80 G N -1.231 107.597 108.800 0.047 0.000 2.450 80 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 80 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 80 G C 1.644 176.599 174.900 0.092 0.000 1.130 80 G CA 0.884 46.020 45.100 0.059 0.000 0.760 80 G HN 0.347 nan 8.290 nan 0.000 0.557 81 L N 0.655 121.881 121.223 0.006 0.000 2.083 81 L HA 0.050 4.390 4.340 0.000 0.000 0.209 81 L C 2.931 179.725 176.870 -0.127 0.000 1.083 81 L CA 1.445 56.218 54.840 -0.112 0.000 0.752 81 L CB -0.443 41.488 42.059 -0.213 0.000 0.899 81 L HN 0.169 nan 8.230 nan 0.000 0.433 82 R N -1.678 118.773 120.500 -0.082 0.000 2.105 82 R HA -0.197 4.143 4.340 0.000 0.000 0.239 82 R C 2.152 178.296 176.300 -0.260 0.000 1.135 82 R CA 1.725 57.738 56.100 -0.145 0.000 0.967 82 R CB -0.606 29.612 30.300 -0.136 0.000 0.861 82 R HN 0.281 nan 8.270 nan 0.000 0.442 83 F N -0.965 118.776 119.950 -0.348 0.000 2.604 83 F HA -0.055 4.472 4.527 0.000 0.000 0.298 83 F C 0.897 176.217 175.800 -0.799 0.000 1.131 83 F CA 0.926 58.566 58.000 -0.601 0.000 1.457 83 F CB 0.299 38.772 39.000 -0.879 0.000 1.095 83 F HN -0.072 nan 8.300 nan 0.000 0.574 84 F N -1.427 118.446 119.950 -0.127 0.000 2.772 84 F HA 0.238 4.765 4.527 0.000 0.000 0.316 84 F C 1.585 177.394 175.800 0.016 0.000 1.114 84 F CA -0.809 57.053 58.000 -0.230 0.000 1.191 84 F CB -0.552 38.164 39.000 -0.472 0.000 1.065 84 F HN -0.314 nan 8.300 nan 0.000 0.534 85 K N 0.869 121.308 120.400 0.065 0.000 2.071 85 K HA -0.260 4.060 4.320 0.000 0.000 0.217 85 K C 0.925 177.711 176.600 0.310 0.000 1.054 85 K CA 2.429 58.763 56.287 0.077 0.000 0.937 85 K CB -0.069 32.450 32.500 0.031 0.000 0.719 85 K HN 0.118 nan 8.250 nan 0.000 0.454 86 D N -1.008 119.583 120.400 0.318 0.000 2.363 86 D HA -0.050 4.590 4.640 0.000 0.000 0.220 86 D C -0.086 176.409 176.300 0.324 0.000 0.994 86 D CA 0.507 54.674 54.000 0.278 0.000 0.890 86 D CB -0.135 40.759 40.800 0.158 0.000 0.906 86 D HN 0.156 nan 8.370 nan 0.000 0.530 87 Y N 1.655 122.134 120.300 0.298 0.000 2.457 87 Y HA -0.008 4.542 4.550 0.000 0.000 0.341 87 Y C 1.730 177.803 175.900 0.288 0.000 1.240 87 Y CA -0.381 57.889 58.100 0.284 0.000 1.437 87 Y CB 0.602 39.235 38.460 0.288 0.000 1.328 87 Y HN -0.166 nan 8.280 nan 0.000 0.588 88 D N 0.804 121.370 120.400 0.276 0.000 2.178 88 D HA 0.071 4.711 4.640 0.000 0.000 0.202 88 D C 0.350 176.748 176.300 0.163 0.000 0.974 88 D CA 1.457 55.581 54.000 0.207 0.000 0.841 88 D CB 0.213 41.142 40.800 0.215 0.000 0.953 88 D HN 0.484 nan 8.370 nan 0.000 0.478 89 A N -0.459 122.471 122.820 0.183 0.000 2.564 89 A HA 0.551 4.871 4.320 0.000 0.000 0.291 89 A C -1.525 176.107 177.584 0.080 0.000 1.102 89 A CA -0.634 51.410 52.037 0.012 0.000 0.660 89 A CB 1.478 20.188 19.000 -0.484 0.000 1.283 89 A HN 0.030 nan 8.150 nan 0.000 0.430 90 V N -1.525 118.390 119.914 0.003 0.000 2.686 90 V HA 0.718 4.838 4.120 0.000 0.000 0.306 90 V C -0.730 175.252 176.094 -0.186 0.000 1.065 90 V CA -0.657 61.541 62.300 -0.170 0.000 0.894 90 V CB 1.447 33.176 31.823 -0.157 0.000 1.004 90 V HN 0.869 nan 8.190 nan 0.000 0.424 91 L N 4.333 125.408 121.223 -0.247 0.000 2.278 91 L HA 0.454 4.794 4.340 0.000 0.000 0.287 91 L C -0.257 176.488 176.870 -0.207 0.000 1.072 91 L CA -0.558 54.167 54.840 -0.192 0.000 0.819 91 L CB 1.705 43.659 42.059 -0.175 0.000 1.176 91 L HN 0.675 nan 8.230 nan 0.000 0.435 92 V N 4.977 124.810 119.914 -0.135 0.000 2.267 92 V HA 0.299 4.419 4.120 0.000 0.000 0.254 92 V C 0.763 176.793 176.094 -0.106 0.000 1.144 92 V CA -0.409 61.822 62.300 -0.116 0.000 0.992 92 V CB 0.484 32.270 31.823 -0.060 0.000 1.199 92 V HN 0.815 nan 8.190 nan 0.000 0.493 93 A N 5.301 128.002 122.820 -0.197 0.000 2.286 93 A HA 0.864 5.184 4.320 0.000 0.000 0.286 93 A C -0.654 176.888 177.584 -0.071 0.000 1.097 93 A CA -0.481 51.469 52.037 -0.144 0.000 0.821 93 A CB 0.718 19.417 19.000 -0.500 0.000 1.076 93 A HN 0.647 nan 8.150 nan 0.000 0.490 94 L N 1.049 122.280 121.223 0.013 0.000 2.322 94 L HA 0.481 4.821 4.340 0.000 0.000 0.281 94 L C 1.643 178.526 176.870 0.022 0.000 1.014 94 L CA 0.299 55.146 54.840 0.011 0.000 0.815 94 L CB 1.813 43.889 42.059 0.027 0.000 1.247 94 L HN 0.917 nan 8.230 nan 0.000 0.421 95 G N 1.430 110.229 108.800 -0.001 0.000 2.469 95 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 95 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 95 G C 0.496 175.390 174.900 -0.011 0.000 1.150 95 G CA 0.845 45.942 45.100 -0.004 0.000 0.763 95 G HN 0.731 nan 8.290 nan 0.000 0.561 99 F N 1.357 121.285 119.950 -0.038 0.000 2.682 99 F HA 0.195 4.722 4.527 0.000 0.000 0.308 99 F C 1.182 176.937 175.800 -0.074 0.000 1.093 99 F CA -0.458 57.510 58.000 -0.054 0.000 1.244 99 F CB 0.443 39.414 39.000 -0.048 0.000 1.052 99 F HN -0.131 nan 8.300 nan 0.000 0.573 100 V N 0.661 120.606 119.914 0.052 0.000 2.614 100 V HA 0.455 4.575 4.120 0.000 0.000 0.291 100 V C 0.516 176.565 176.094 -0.076 0.000 1.049 100 V CA -0.405 61.888 62.300 -0.013 0.000 1.038 100 V CB 0.641 32.444 31.823 -0.033 0.000 0.980 100 V HN 0.310 nan 8.190 nan 0.000 0.481 101 T N 3.123 117.643 114.554 -0.056 0.000 2.847 101 T HA 0.402 4.752 4.350 0.000 0.000 0.279 101 T C 0.979 175.619 174.700 -0.100 0.000 0.984 101 T CA -0.529 61.531 62.100 -0.066 0.000 0.988 101 T CB 1.171 70.021 68.868 -0.030 0.000 1.040 101 T HN 0.716 nan 8.240 nan 0.000 0.528 102 K N 0.927 121.274 120.400 -0.088 0.000 2.032 102 K HA -0.120 4.200 4.320 0.000 0.000 0.209 102 K C 2.316 178.888 176.600 -0.046 0.000 1.048 102 K CA 1.728 57.966 56.287 -0.082 0.000 0.927 102 K CB -0.457 32.012 32.500 -0.051 0.000 0.712 102 K HN 0.828 nan 8.250 nan 0.000 0.441 103 E N 1.323 121.508 120.200 -0.025 0.000 2.118 103 E HA -0.203 4.147 4.350 0.000 0.000 0.195 103 E C 1.494 178.095 176.600 0.001 0.000 0.992 103 E CA 1.136 57.533 56.400 -0.005 0.000 0.804 103 E CB -0.528 29.173 29.700 0.002 0.000 0.741 103 E HN 0.281 nan 8.360 nan 0.000 0.458 104 D N 1.108 121.502 120.400 -0.009 0.000 2.117 104 D HA -0.093 4.547 4.640 0.000 0.000 0.197 104 D C 2.218 178.525 176.300 0.012 0.000 0.987 104 D CA 1.032 55.035 54.000 0.005 0.000 0.829 104 D CB -0.139 40.657 40.800 -0.006 0.000 0.961 104 D HN 0.085 nan 8.370 nan 0.000 0.460 105 V N 1.209 121.116 119.914 -0.011 0.000 2.358 105 V HA -0.236 3.884 4.120 0.000 0.000 0.246 105 V C 1.850 177.966 176.094 0.036 0.000 1.047 105 V CA 1.631 63.942 62.300 0.018 0.000 1.035 105 V CB -0.599 31.217 31.823 -0.012 0.000 0.658 105 V HN 0.105 nan 8.190 nan 0.000 0.452 106 N N 0.003 118.718 118.700 0.025 0.000 2.142 106 N HA -0.129 4.611 4.740 0.000 0.000 0.186 106 N C 1.803 177.340 175.510 0.045 0.000 1.023 106 N CA 1.136 54.208 53.050 0.036 0.000 0.852 106 N CB -0.244 38.260 38.487 0.027 0.000 0.998 106 N HN 0.435 nan 8.380 nan 0.000 0.424 107 K N 0.612 121.037 120.400 0.041 0.000 2.001 107 K HA -0.125 4.196 4.320 0.000 0.000 0.214 107 K C 1.906 178.543 176.600 0.061 0.000 1.050 107 K CA 1.293 57.610 56.287 0.050 0.000 0.934 107 K CB -0.362 32.168 32.500 0.050 0.000 0.718 107 K HN 0.186 nan 8.250 nan 0.000 0.443 108 I N 0.930 121.534 120.570 0.057 0.000 2.208 108 I HA -0.317 3.853 4.170 0.000 0.000 0.245 108 I C 2.274 178.430 176.117 0.066 0.000 1.097 108 I CA 1.362 62.695 61.300 0.055 0.000 1.363 108 I CB -0.351 37.673 38.000 0.041 0.000 1.051 108 I HN 0.176 nan 8.210 nan 0.000 0.413 109 I N 0.599 121.210 120.570 0.068 0.000 2.233 109 I HA -0.250 3.920 4.170 0.000 0.000 0.243 109 I C 2.240 178.439 176.117 0.138 0.000 1.093 109 I CA 1.185 62.541 61.300 0.093 0.000 1.380 109 I CB -0.595 37.451 38.000 0.076 0.000 1.067 109 I HN 0.287 nan 8.210 nan 0.000 0.413 110 N N 0.563 119.321 118.700 0.098 0.000 2.149 110 N HA -0.153 4.588 4.740 0.000 0.000 0.188 110 N C 1.792 177.358 175.510 0.093 0.000 1.019 110 N CA 1.839 54.940 53.050 0.085 0.000 0.857 110 N CB -0.620 37.903 38.487 0.059 0.000 0.997 110 N HN 0.335 nan 8.380 nan 0.000 0.426 111 T N 0.800 115.416 114.554 0.104 0.000 2.962 111 T HA -0.094 4.256 4.350 0.000 0.000 0.270 111 T C 0.528 175.315 174.700 0.145 0.000 1.088 111 T CA 0.035 62.197 62.100 0.103 0.000 1.127 111 T CB -0.388 68.539 68.868 0.098 0.000 0.883 111 T HN 0.129 nan 8.240 nan 0.000 0.493 112 F N 4.118 124.066 119.950 -0.003 0.000 2.518 112 F HA 0.243 4.770 4.527 0.000 0.000 0.375 112 F C 0.318 176.111 175.800 -0.012 0.000 1.097 112 F CA -0.720 57.272 58.000 -0.015 0.000 1.108 112 F CB -0.175 38.817 39.000 -0.013 0.000 1.078 112 F HN -0.250 nan 8.300 nan 0.000 0.564 113 K N 7.307 127.533 120.400 -0.290 0.000 2.295 113 K HA 0.364 4.684 4.320 0.000 0.000 0.239 113 K C -1.830 174.484 176.600 -0.478 0.000 0.991 113 K CA -1.953 54.122 56.287 -0.354 0.000 0.845 113 K CB 1.132 33.548 32.500 -0.141 0.000 1.197 113 K HN 0.134 nan 8.250 nan 0.000 0.441 114 P HA -0.285 nan 4.420 nan 0.000 0.219 114 P C 0.781 177.973 177.300 -0.179 0.000 1.158 114 P CA 2.099 65.031 63.100 -0.280 0.000 0.895 114 P CB 0.055 31.651 31.700 -0.173 0.000 0.792 115 N N -1.266 117.362 118.700 -0.120 0.000 2.223 115 N HA -0.111 4.629 4.740 0.000 0.000 0.185 115 N C -0.130 175.361 175.510 -0.032 0.000 1.016 115 N CA 0.617 53.632 53.050 -0.058 0.000 0.863 115 N CB -1.340 37.127 38.487 -0.033 0.000 0.983 115 N HN 0.081 nan 8.380 nan 0.000 0.429 116 c N 0.785 119.366 118.600 -0.033 0.000 2.642 116 c HA 0.148 4.718 4.570 0.000 0.000 0.420 116 c C 1.340 175.514 174.090 0.141 0.000 1.349 116 c CA -0.453 55.913 56.329 0.062 0.000 1.821 116 c CB 0.069 42.678 42.510 0.165 0.000 2.637 116 c HN 0.463 nan 8.230 nan 0.000 0.605 117 K N 0.951 121.405 120.400 0.090 0.000 2.374 117 K HA 0.433 4.753 4.320 0.000 0.000 0.202 117 K C 0.065 176.677 176.600 0.020 0.000 1.040 117 K CA 0.215 56.542 56.287 0.066 0.000 1.085 117 K CB 0.484 32.989 32.500 0.009 0.000 0.873 117 K HN 0.849 nan 8.250 nan 0.000 0.539 118 A N 0.469 123.295 122.820 0.010 0.000 2.581 118 A HA 0.280 4.600 4.320 0.000 0.000 0.309 118 A C -1.447 176.059 177.584 -0.130 0.000 1.022 118 A CA -0.738 51.244 52.037 -0.092 0.000 0.833 118 A CB 0.751 19.687 19.000 -0.107 0.000 1.208 118 A HN -0.087 nan 8.150 nan 0.000 0.388 119 V N 3.329 123.163 119.914 -0.135 0.000 2.398 119 V HA 0.559 4.679 4.120 0.000 0.000 0.286 119 V C -0.092 175.911 176.094 -0.151 0.000 1.026 119 V CA -0.243 61.981 62.300 -0.127 0.000 0.868 119 V CB 1.406 33.213 31.823 -0.027 0.000 0.982 119 V HN 0.674 nan 8.190 nan 0.000 0.443 120 I N 7.549 127.990 120.570 -0.215 0.000 2.389 120 I HA 0.402 4.572 4.170 0.000 0.000 0.288 120 I C -2.261 173.891 176.117 0.060 0.000 0.999 120 I CA -2.072 59.168 61.300 -0.099 0.000 1.129 120 I CB 2.636 40.535 38.000 -0.168 0.000 1.288 120 I HN 0.438 nan 8.210 nan 0.000 0.444 121 P HA 0.192 nan 4.420 nan 0.000 0.274 121 P C -0.603 176.793 177.300 0.161 0.000 1.231 121 P CA -0.033 63.135 63.100 0.114 0.000 0.790 121 P CB 1.369 33.120 31.700 0.086 0.000 0.951 122 T N 0.953 115.608 114.554 0.168 0.000 2.903 122 T HA 0.429 4.779 4.350 0.000 0.000 0.299 122 T C -1.467 173.347 174.700 0.190 0.000 1.093 122 T CA -0.192 62.009 62.100 0.168 0.000 1.002 122 T CB 0.917 69.877 68.868 0.153 0.000 1.127 122 T HN 0.577 nan 8.240 nan 0.000 0.488 123 H N 1.773 120.870 119.070 0.046 0.000 3.287 123 H HA 0.317 4.873 4.556 0.000 0.000 0.330 123 H C -0.805 174.533 175.328 0.016 0.000 1.064 123 H CA -0.549 55.516 56.048 0.028 0.000 1.544 123 H CB 0.312 30.090 29.762 0.026 0.000 1.918 123 H HN 0.645 nan 8.280 nan 0.000 0.477 124 K N 4.128 124.298 120.400 -0.383 0.000 3.689 124 K HA -0.262 4.058 4.320 0.000 0.000 0.276 124 K C 1.020 177.551 176.600 -0.115 0.000 0.932 124 K CA 1.050 57.169 56.287 -0.280 0.000 0.758 124 K CB -1.536 30.730 32.500 -0.390 0.000 1.500 124 K HN 1.178 nan 8.250 nan 0.000 0.448 125 G N -0.024 108.731 108.800 -0.074 0.000 2.812 125 G HA2 -0.346 3.614 3.960 0.000 0.000 0.219 125 G HA3 -0.346 3.614 3.960 0.000 0.000 0.219 125 G C 0.062 174.958 174.900 -0.007 0.000 1.275 125 G CA 0.395 45.469 45.100 -0.043 0.000 0.769 125 G HN 0.490 nan 8.290 nan 0.000 0.527 126 E N 1.236 121.450 120.200 0.023 0.000 2.390 126 E HA 0.518 4.868 4.350 0.000 0.000 0.261 126 E C 0.463 177.116 176.600 0.089 0.000 1.076 126 E CA -0.267 56.167 56.400 0.057 0.000 0.905 126 E CB 0.783 30.527 29.700 0.074 0.000 0.984 126 E HN 0.404 nan 8.360 nan 0.000 0.427 127 R N 0.365 120.924 120.500 0.098 0.000 2.486 127 R HA 0.529 4.869 4.340 0.000 0.000 0.286 127 R C 0.089 176.456 176.300 0.111 0.000 0.999 127 R CA -0.297 55.882 56.100 0.131 0.000 0.993 127 R CB 1.659 32.051 30.300 0.154 0.000 1.084 127 R HN 0.634 nan 8.270 nan 0.000 0.487 128 G N 0.611 109.478 108.800 0.111 0.000 3.183 128 G HA2 0.371 4.332 3.960 0.000 0.000 0.247 128 G HA3 0.371 4.332 3.960 0.000 0.000 0.247 128 G C -1.117 173.827 174.900 0.074 0.000 1.211 128 G CA -0.446 44.706 45.100 0.088 0.000 0.835 128 G HN 0.494 nan 8.290 nan 0.000 0.604 129 N N 0.286 119.028 118.700 0.069 0.000 2.509 129 N HA 0.537 5.277 4.740 0.000 0.000 0.280 129 N C -2.953 172.606 175.510 0.081 0.000 1.306 129 N CA -0.977 52.111 53.050 0.064 0.000 0.782 129 N CB 2.846 41.368 38.487 0.059 0.000 1.493 129 N HN 0.264 nan 8.380 nan 0.000 0.498 130 P HA 0.191 nan 4.420 nan 0.000 0.277 130 P C -0.490 176.826 177.300 0.028 0.000 1.240 130 P CA -0.251 62.889 63.100 0.066 0.000 0.798 130 P CB 1.144 32.901 31.700 0.095 0.000 0.979 131 V N 4.010 123.922 119.914 -0.004 0.000 2.465 131 V HA 0.168 4.288 4.120 0.000 0.000 0.279 131 V C 0.748 176.799 176.094 -0.071 0.000 1.045 131 V CA -0.627 61.653 62.300 -0.033 0.000 0.938 131 V CB 1.086 32.890 31.823 -0.032 0.000 0.986 131 V HN 0.464 nan 8.190 nan 0.000 0.467 132 L N 6.676 127.834 121.223 -0.108 0.000 2.265 132 L HA 0.567 4.907 4.340 0.000 0.000 0.288 132 L C -0.622 176.119 176.870 -0.216 0.000 1.058 132 L CA -0.051 54.676 54.840 -0.188 0.000 0.809 132 L CB 0.631 42.536 42.059 -0.255 0.000 1.179 132 L HN 0.540 nan 8.230 nan 0.000 0.429 133 I N 4.417 124.881 120.570 -0.177 0.000 2.404 133 I HA 0.297 4.467 4.170 0.000 0.000 0.293 133 I C 0.348 176.354 176.117 -0.185 0.000 0.992 133 I CA -0.272 60.959 61.300 -0.115 0.000 1.149 133 I CB 2.114 40.132 38.000 0.029 0.000 1.315 133 I HN 0.703 nan 8.210 nan 0.000 0.446 134 S N 5.003 120.552 115.700 -0.252 0.000 2.652 134 S HA 0.266 4.736 4.470 0.000 0.000 0.270 134 S C 1.028 175.166 174.600 -0.771 0.000 1.243 134 S CA -0.574 57.428 58.200 -0.331 0.000 0.999 134 S CB 1.512 64.700 63.200 -0.020 0.000 0.973 134 S HN 0.738 nan 8.310 nan 0.000 0.544 135 K N 0.849 120.718 120.400 -0.884 0.000 2.063 135 K HA -0.157 4.163 4.320 0.000 0.000 0.208 135 K C 2.172 178.258 176.600 -0.857 0.000 1.048 135 K CA 1.838 57.246 56.287 -1.464 0.000 0.928 135 K CB -0.699 31.527 32.500 -0.457 0.000 0.713 135 K HN 0.809 nan 8.250 nan 0.000 0.442 136 S N 0.216 115.686 115.700 -0.382 0.000 2.493 136 S HA -0.084 4.387 4.470 0.000 0.000 0.243 136 S C 1.550 176.073 174.600 -0.128 0.000 0.991 136 S CA 0.673 58.767 58.200 -0.176 0.000 0.957 136 S CB -0.066 63.081 63.200 -0.088 0.000 0.756 136 S HN 0.235 nan 8.310 nan 0.000 0.521 137 L N -0.282 120.832 121.223 -0.182 0.000 2.616 137 L HA 0.352 4.692 4.340 0.000 0.000 0.229 137 L C 1.517 178.469 176.870 0.136 0.000 1.110 137 L CA 0.303 55.130 54.840 -0.022 0.000 0.884 137 L CB -1.219 40.835 42.059 -0.009 0.000 1.115 137 L HN 0.212 nan 8.230 nan 0.000 0.481 138 F N 1.554 121.518 119.950 0.024 0.000 2.011 138 F HA -0.244 4.283 4.527 0.000 0.000 0.296 138 F C 2.882 178.694 175.800 0.021 0.000 1.144 138 F CA 1.197 59.213 58.000 0.027 0.000 1.185 138 F CB -1.700 37.327 39.000 0.044 0.000 0.961 138 F HN 0.326 nan 8.300 nan 0.000 0.485 139 N N 0.094 118.936 118.700 0.237 0.000 2.133 139 N HA -0.257 4.483 4.740 0.000 0.000 0.193 139 N C 1.880 177.444 175.510 0.089 0.000 1.012 139 N CA 1.851 54.976 53.050 0.125 0.000 0.871 139 N CB -0.867 37.672 38.487 0.087 0.000 1.011 139 N HN 0.376 nan 8.380 nan 0.000 0.435 140 E N 0.020 120.274 120.200 0.090 0.000 2.015 140 E HA -0.057 4.293 4.350 0.000 0.000 0.191 140 E C 2.063 178.700 176.600 0.062 0.000 0.991 140 E CA 0.721 57.159 56.400 0.062 0.000 0.802 140 E CB -0.417 29.315 29.700 0.052 0.000 0.759 140 E HN 0.635 nan 8.360 nan 0.000 0.447 141 I N 1.578 122.202 120.570 0.089 0.000 2.454 141 I HA -0.213 3.957 4.170 0.000 0.000 0.254 141 I C 1.886 178.032 176.117 0.048 0.000 1.156 141 I CA 1.344 62.687 61.300 0.072 0.000 1.433 141 I CB -0.447 37.615 38.000 0.103 0.000 1.082 141 I HN 0.177 nan 8.210 nan 0.000 0.432 142 E N 1.158 121.394 120.200 0.059 0.000 2.515 142 E HA -0.155 4.195 4.350 0.000 0.000 0.201 142 E C 1.719 178.327 176.600 0.013 0.000 1.071 142 E CA 0.975 57.392 56.400 0.028 0.000 0.880 142 E CB 0.103 29.828 29.700 0.042 0.000 0.828 142 E HN 0.587 nan 8.360 nan 0.000 0.540 143 K N 0.576 120.986 120.400 0.018 0.000 2.391 143 K HA 0.153 4.473 4.320 0.000 0.000 0.197 143 K C 0.987 177.586 176.600 -0.002 0.000 1.087 143 K CA 0.342 56.633 56.287 0.006 0.000 1.012 143 K CB -0.238 32.270 32.500 0.013 0.000 0.925 143 K HN 0.143 nan 8.250 nan 0.000 0.547 144 L N -0.529 120.695 121.223 0.002 0.000 2.474 144 L HA 0.581 4.921 4.340 0.000 0.000 0.259 144 L C -0.085 176.776 176.870 -0.016 0.000 1.232 144 L CA -0.384 54.454 54.840 -0.003 0.000 0.821 144 L CB -0.114 41.948 42.059 0.006 0.000 1.108 144 L HN 0.297 nan 8.230 nan 0.000 0.495 145 R N -1.096 119.393 120.500 -0.018 0.000 2.781 145 R HA 0.633 4.973 4.340 0.000 0.000 0.269 145 R C -0.250 176.037 176.300 -0.021 0.000 1.025 145 R CA -0.269 55.812 56.100 -0.031 0.000 0.914 145 R CB 1.488 31.763 30.300 -0.041 0.000 1.236 145 R HN 1.109 nan 8.270 nan 0.000 0.465 146 G N 0.981 109.765 108.800 -0.027 0.000 2.806 146 G HA2 -0.303 3.657 3.960 0.000 0.000 0.236 146 G HA3 -0.303 3.657 3.960 0.000 0.000 0.236 146 G C -0.619 174.282 174.900 0.002 0.000 1.387 146 G CA 0.208 45.299 45.100 -0.014 0.000 0.884 146 G HN 0.758 nan 8.290 nan 0.000 0.560 147 D N -0.352 120.055 120.400 0.012 0.000 2.540 147 D HA 0.366 5.006 4.640 0.000 0.000 0.237 147 D C 0.179 176.492 176.300 0.022 0.000 1.181 147 D CA 0.337 54.352 54.000 0.026 0.000 1.119 147 D CB -0.199 40.622 40.800 0.035 0.000 1.119 147 D HN 0.516 nan 8.370 nan 0.000 0.498 148 V N 2.768 122.694 119.914 0.019 0.000 2.482 148 V HA 0.631 4.751 4.120 0.000 0.000 0.295 148 V C 1.073 177.179 176.094 0.020 0.000 1.026 148 V CA -0.566 61.745 62.300 0.018 0.000 0.856 148 V CB 1.638 33.468 31.823 0.013 0.000 1.001 148 V HN 0.470 nan 8.190 nan 0.000 0.424 149 G N 3.013 111.826 108.800 0.022 0.000 2.666 149 G HA2 0.510 4.470 3.960 0.000 0.000 0.207 149 G HA3 0.510 4.470 3.960 0.000 0.000 0.207 149 G C 0.995 175.908 174.900 0.022 0.000 1.481 149 G CA 0.294 45.407 45.100 0.022 0.000 1.071 149 G HN 0.911 nan 8.290 nan 0.000 0.572 150 A N -1.334 121.498 122.820 0.021 0.000 2.218 150 A HA 0.383 4.703 4.320 0.000 0.000 0.209 150 A C 2.557 180.153 177.584 0.021 0.000 1.168 150 A CA 1.503 53.554 52.037 0.022 0.000 0.804 150 A CB -0.596 18.414 19.000 0.017 0.000 0.834 150 A HN 0.820 nan 8.150 nan 0.000 0.482 151 R N -0.273 120.241 120.500 0.024 0.000 2.080 151 R HA -0.078 4.262 4.340 0.000 0.000 0.236 151 R C 2.105 178.422 176.300 0.027 0.000 1.137 151 R CA 1.933 58.050 56.100 0.028 0.000 0.943 151 R CB -1.820 28.499 30.300 0.031 0.000 0.846 151 R HN 0.401 nan 8.270 nan 0.000 0.431 152 V N 1.494 121.423 119.914 0.025 0.000 2.324 152 V HA -0.296 3.824 4.120 0.000 0.000 0.250 152 V C 2.594 178.701 176.094 0.023 0.000 1.060 152 V CA 2.052 64.366 62.300 0.023 0.000 1.042 152 V CB -0.526 31.309 31.823 0.020 0.000 0.650 152 V HN 0.540 nan 8.190 nan 0.000 0.450 153 I N -0.426 120.158 120.570 0.023 0.000 2.142 153 I HA -0.211 3.959 4.170 0.000 0.000 0.240 153 I C 2.427 178.556 176.117 0.019 0.000 1.078 153 I CA 1.769 63.083 61.300 0.023 0.000 1.343 153 I CB -1.251 36.766 38.000 0.028 0.000 1.046 153 I HN 0.274 nan 8.210 nan 0.000 0.405 154 L N 0.712 121.945 121.223 0.017 0.000 2.012 154 L HA -0.228 4.112 4.340 0.000 0.000 0.210 154 L C 1.818 178.705 176.870 0.028 0.000 1.073 154 L CA 1.318 56.166 54.840 0.013 0.000 0.748 154 L CB -0.884 41.180 42.059 0.008 0.000 0.891 154 L HN 0.311 nan 8.230 nan 0.000 0.431 155 N N 0.636 119.357 118.700 0.034 0.000 2.680 155 N HA -0.126 4.614 4.740 0.000 0.000 0.197 155 N C 1.467 176.997 175.510 0.033 0.000 1.288 155 N CA 1.279 54.352 53.050 0.040 0.000 0.924 155 N CB -0.011 38.498 38.487 0.037 0.000 1.025 155 N HN 0.468 nan 8.380 nan 0.000 0.447 156 K N 0.222 120.639 120.400 0.028 0.000 2.425 156 K HA 0.177 4.497 4.320 0.000 0.000 0.201 156 K C 0.846 177.461 176.600 0.024 0.000 1.128 156 K CA 0.039 56.341 56.287 0.024 0.000 1.000 156 K CB -0.057 32.455 32.500 0.020 0.000 0.961 156 K HN 0.383 nan 8.250 nan 0.000 0.555 157 I N -2.048 118.537 120.570 0.025 0.000 2.488 157 I HA 0.704 4.874 4.170 0.000 0.000 0.299 157 I C 0.170 176.310 176.117 0.038 0.000 0.984 157 I CA -1.127 60.188 61.300 0.024 0.000 1.250 157 I CB 1.599 39.607 38.000 0.013 0.000 1.389 157 I HN 0.053 nan 8.210 nan 0.000 0.488 158 K N 5.824 126.246 120.400 0.037 0.000 2.350 158 K HA 0.287 4.607 4.320 0.000 0.000 0.279 158 K C 0.730 177.372 176.600 0.069 0.000 1.027 158 K CA 0.207 56.523 56.287 0.049 0.000 0.969 158 K CB 0.100 32.622 32.500 0.037 0.000 0.954 158 K HN 0.874 nan 8.250 nan 0.000 0.474 159 I N -1.407 119.225 120.570 0.103 0.000 2.908 159 I HA -0.198 3.972 4.170 0.000 0.000 0.271 159 I C 1.695 177.893 176.117 0.135 0.000 1.275 159 I CA 1.535 62.938 61.300 0.170 0.000 1.446 159 I CB 0.033 38.149 38.000 0.193 0.000 1.092 159 I HN 0.853 nan 8.210 nan 0.000 0.482 160 E N 1.532 121.780 120.200 0.081 0.000 2.204 160 E HA -0.128 4.222 4.350 0.000 0.000 0.194 160 E C 0.604 177.233 176.600 0.050 0.000 0.989 160 E CA 0.997 57.433 56.400 0.060 0.000 0.824 160 E CB 0.173 29.896 29.700 0.039 0.000 0.756 160 E HN 0.711 nan 8.360 nan 0.000 0.477 161 E N 0.245 120.470 120.200 0.042 0.000 3.385 161 E HA 0.260 4.610 4.350 0.000 0.000 0.206 161 E C -0.854 175.751 176.600 0.008 0.000 0.997 161 E CA -0.114 56.300 56.400 0.023 0.000 1.278 161 E CB 0.963 30.671 29.700 0.013 0.000 1.165 161 E HN 0.018 nan 8.360 nan 0.000 0.452 162 L N 1.073 122.300 121.223 0.007 0.000 2.482 162 L HA 0.452 4.792 4.340 0.000 0.000 0.269 162 L C -1.129 175.631 176.870 -0.182 0.000 0.967 162 L CA -0.659 54.113 54.840 -0.114 0.000 0.851 162 L CB 1.033 43.031 42.059 -0.102 0.000 1.242 162 L HN 0.236 nan 8.230 nan 0.000 0.404 163 c N 3.728 122.181 118.600 -0.245 0.000 2.365 163 c HA 0.691 5.261 4.570 0.000 0.000 0.349 163 c C -0.314 173.562 174.090 -0.357 0.000 1.191 163 c CA -0.504 55.749 56.329 -0.126 0.000 2.114 163 c CB 0.813 43.334 42.510 0.018 0.000 2.367 163 c HN 0.598 nan 8.230 nan 0.000 0.530 164 F N 2.885 122.864 119.950 0.048 0.000 2.599 164 F HA 0.817 5.344 4.527 0.000 0.000 0.311 164 F C 0.067 175.893 175.800 0.043 0.000 1.076 164 F CA -0.919 57.108 58.000 0.044 0.000 0.937 164 F CB 1.466 40.486 39.000 0.035 0.000 1.282 164 F HN 0.399 nan 8.300 nan 0.000 0.460 165 I N -1.351 119.361 120.570 0.236 0.000 3.004 165 I HA 0.472 4.642 4.170 0.000 0.000 0.305 165 I C -1.505 174.694 176.117 0.136 0.000 1.312 165 I CA -0.848 60.543 61.300 0.151 0.000 0.992 165 I CB 1.987 40.053 38.000 0.109 0.000 1.282 165 I HN 0.590 nan 8.210 nan 0.000 0.449 166 E N 2.355 122.619 120.200 0.106 0.000 2.146 166 E HA 0.513 4.863 4.350 0.000 0.000 0.282 166 E C -1.045 175.626 176.600 0.118 0.000 0.989 166 E CA -0.218 56.248 56.400 0.111 0.000 0.799 166 E CB 1.750 31.496 29.700 0.076 0.000 1.088 166 E HN 0.730 nan 8.360 nan 0.000 0.397 167 C N 1.469 120.855 119.300 0.144 0.000 2.857 167 C HA 0.469 4.929 4.460 0.000 0.000 0.397 167 C C 0.885 175.951 174.990 0.128 0.000 1.558 167 C CA -0.829 58.253 59.018 0.106 0.000 1.694 167 C CB 0.858 28.638 27.740 0.067 0.000 2.120 167 C HN 0.850 nan 8.230 nan 0.000 0.475 168 S N 0.119 115.822 115.700 0.006 0.000 2.596 168 S HA 0.057 4.527 4.470 0.000 0.000 0.260 168 S C 0.759 175.056 174.600 -0.505 0.000 1.336 168 S CA 0.159 58.281 58.200 -0.130 0.000 0.993 168 S CB 0.113 63.261 63.200 -0.087 0.000 0.923 168 S HN 0.859 nan 8.310 nan 0.000 0.567 169 E N 0.853 120.556 120.200 -0.829 0.000 2.396 169 E HA -0.094 4.256 4.350 0.000 0.000 0.200 169 E C 1.861 178.250 176.600 -0.352 0.000 1.023 169 E CA 0.869 56.714 56.400 -0.925 0.000 0.857 169 E CB -1.030 28.377 29.700 -0.488 0.000 0.775 169 E HN 0.881 nan 8.360 nan 0.000 0.525 170 G N 0.845 109.520 108.800 -0.208 0.000 2.491 170 G HA2 -0.307 3.653 3.960 0.000 0.000 0.218 170 G HA3 -0.307 3.653 3.960 0.000 0.000 0.218 170 G C 1.577 176.477 174.900 0.001 0.000 1.180 170 G CA 0.957 46.039 45.100 -0.029 0.000 0.774 170 G HN 0.275 nan 8.290 nan 0.000 0.562 171 V N 0.036 119.936 119.914 -0.024 0.000 2.736 171 V HA -0.143 3.977 4.120 0.000 0.000 0.262 171 V C 2.428 178.548 176.094 0.042 0.000 1.114 171 V CA 1.397 63.712 62.300 0.026 0.000 1.133 171 V CB -0.203 31.646 31.823 0.043 0.000 0.703 171 V HN 0.249 nan 8.190 nan 0.000 0.495 172 L N -1.864 119.369 121.223 0.017 0.000 2.701 172 L HA 0.400 4.740 4.340 0.000 0.000 0.238 172 L C 0.609 177.506 176.870 0.046 0.000 1.106 172 L CA 0.579 55.444 54.840 0.042 0.000 0.898 172 L CB 0.244 42.335 42.059 0.053 0.000 1.188 172 L HN 0.137 nan 8.230 nan 0.000 0.508 173 I N 0.800 121.401 120.570 0.051 0.000 2.365 173 I HA 0.280 4.450 4.170 0.000 0.000 0.291 173 I C -0.684 175.536 176.117 0.172 0.000 1.004 173 I CA -0.505 60.850 61.300 0.092 0.000 1.311 173 I CB 1.115 39.150 38.000 0.057 0.000 1.401 173 I HN 0.182 nan 8.210 nan 0.000 0.491 174 D N 5.549 126.034 120.400 0.142 0.000 2.936 174 D HA 0.315 4.955 4.640 0.000 0.000 0.238 174 D C -0.365 176.004 176.300 0.115 0.000 1.248 174 D CA -0.570 53.505 54.000 0.126 0.000 0.903 174 D CB 1.172 42.019 40.800 0.077 0.000 1.544 174 D HN 0.405 nan 8.370 nan 0.000 0.543 175 I N 2.024 122.660 120.570 0.109 0.000 2.933 175 I HA 0.030 4.201 4.170 0.000 0.000 0.308 175 I C 0.455 176.598 176.117 0.044 0.000 1.122 175 I CA 0.588 61.938 61.300 0.084 0.000 2.449 175 I CB -0.309 37.717 38.000 0.042 0.000 1.646 175 I HN 0.573 nan 8.210 nan 0.000 1.133 176 D N 2.657 123.086 120.400 0.048 0.000 2.516 176 D HA 0.045 4.685 4.640 0.000 0.000 0.241 176 D C 1.103 177.422 176.300 0.032 0.000 1.246 176 D CA 0.187 54.206 54.000 0.033 0.000 0.808 176 D CB 0.686 41.507 40.800 0.035 0.000 1.147 176 D HN 0.360 nan 8.370 nan 0.000 0.527 177 K N 0.868 121.291 120.400 0.038 0.000 2.676 177 K HA 0.542 4.862 4.320 0.000 0.000 0.205 177 K C 0.562 177.179 176.600 0.028 0.000 1.084 177 K CA 0.598 56.903 56.287 0.030 0.000 1.057 177 K CB -0.066 32.452 32.500 0.030 0.000 0.791 177 K HN 0.554 nan 8.250 nan 0.000 0.484 178 K N 0.000 120.418 120.400 0.030 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.304 56.287 0.028 0.000 0.838 178 K CB 0.000 32.510 32.500 0.017 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543