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_I DATA FIRST_RESID 2 DATA SEQUENCE NIGVIILAAX XXXXXXXXKL LAKIDNTPII XRTIRIYGDL EKIIIVGKYV DATA SEQUENCE NEXLPLLXDQ IVIYNPFWNE GISTSLKLGL RFFKDYDAVL VALGDXPFVT DATA SEQUENCE KEDVNKIINT FKPNcKAVIP THKGERGNPV LISKSLFNEI EKLRGDVGAR DATA SEQUENCE VILNKIKIEE LcFIECSEGV LIDIDKKED 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 0.000 175.589 175.510 0.132 0.000 1.280 2 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 2 N CB 0.000 38.351 38.487 -0.227 0.000 1.341 3 I N -0.801 119.877 120.570 0.180 0.000 2.493 3 I HA 0.985 5.155 4.170 0.000 0.000 0.298 3 I C 0.574 176.736 176.117 0.074 0.000 0.998 3 I CA -0.978 60.412 61.300 0.149 0.000 1.137 3 I CB 1.969 39.976 38.000 0.012 0.000 1.310 3 I HN 0.297 nan 8.210 nan 0.000 0.445 4 G N 4.569 113.123 108.800 -0.409 0.000 2.470 4 G HA2 0.617 4.577 3.960 0.000 0.000 0.320 4 G HA3 0.617 4.577 3.960 0.000 0.000 0.320 4 G C -1.167 173.202 174.900 -0.884 0.000 1.245 4 G CA -0.772 43.547 45.100 -1.301 0.000 0.935 4 G HN 0.568 nan 8.290 nan 0.000 0.476 5 V N 3.580 123.185 119.914 -0.514 0.000 2.364 5 V HA 0.327 4.447 4.120 0.000 0.000 0.272 5 V C 0.049 176.048 176.094 -0.160 0.000 1.036 5 V CA -0.325 61.803 62.300 -0.286 0.000 0.880 5 V CB 0.919 32.621 31.823 -0.201 0.000 0.991 5 V HN 0.567 nan 8.190 nan 0.000 0.460 6 I N 6.794 127.268 120.570 -0.160 0.000 2.354 6 I HA 0.407 4.577 4.170 0.000 0.000 0.286 6 I C -0.209 175.810 176.117 -0.163 0.000 1.007 6 I CA -0.563 60.696 61.300 -0.069 0.000 1.167 6 I CB 1.434 39.419 38.000 -0.025 0.000 1.320 6 I HN 0.604 nan 8.210 nan 0.000 0.458 7 I N 6.244 126.711 120.570 -0.172 0.000 2.297 7 I HA 0.403 4.574 4.170 0.000 0.000 0.291 7 I C -0.736 175.315 176.117 -0.110 0.000 1.033 7 I CA -0.047 61.140 61.300 -0.188 0.000 1.253 7 I CB 0.690 38.562 38.000 -0.213 0.000 1.396 7 I HN 0.376 nan 8.210 nan 0.000 0.476 8 L N 7.073 128.244 121.223 -0.086 0.000 2.315 8 L HA 0.543 4.883 4.340 0.000 0.000 0.283 8 L C 0.881 177.728 176.870 -0.038 0.000 1.089 8 L CA -0.316 54.493 54.840 -0.051 0.000 0.833 8 L CB 1.130 43.168 42.059 -0.035 0.000 1.170 8 L HN 0.905 nan 8.230 nan 0.000 0.442 9 A N 3.372 126.174 122.820 -0.030 0.000 2.965 9 A HA 0.759 5.079 4.320 0.000 0.000 0.304 9 A C 0.292 177.877 177.584 0.003 0.000 1.214 9 A CA 0.124 52.148 52.037 -0.021 0.000 0.977 9 A CB 0.133 19.116 19.000 -0.028 0.000 1.127 9 A HN 0.749 nan 8.150 nan 0.000 0.572 21 L N 2.266 123.402 121.223 -0.145 0.000 2.450 21 L HA 0.106 4.446 4.340 0.000 0.000 0.224 21 L C 1.920 178.732 176.870 -0.097 0.000 1.149 21 L CA 1.470 56.245 54.840 -0.108 0.000 0.816 21 L CB -0.104 41.897 42.059 -0.096 0.000 0.932 21 L HN 0.589 nan 8.230 nan 0.000 0.449 22 L N -3.051 118.106 121.223 -0.110 0.000 2.791 22 L HA 0.522 4.862 4.340 0.000 0.000 0.239 22 L C 0.703 177.529 176.870 -0.072 0.000 1.203 22 L CA -0.530 54.259 54.840 -0.085 0.000 1.002 22 L CB -0.443 41.565 42.059 -0.085 0.000 1.295 22 L HN -0.057 nan 8.230 nan 0.000 0.504 23 A N 1.999 124.776 122.820 -0.072 0.000 2.388 23 A HA 0.454 4.774 4.320 0.000 0.000 0.257 23 A C 0.311 177.870 177.584 -0.041 0.000 1.095 23 A CA -0.473 51.532 52.037 -0.054 0.000 0.791 23 A CB 0.433 19.403 19.000 -0.050 0.000 1.029 23 A HN 0.385 nan 8.150 nan 0.000 0.489 24 K N 3.165 123.548 120.400 -0.029 0.000 2.248 24 K HA 0.489 4.809 4.320 0.000 0.000 0.281 24 K C -1.209 175.386 176.600 -0.007 0.000 1.054 24 K CA 0.116 56.391 56.287 -0.020 0.000 0.903 24 K CB 0.916 33.406 32.500 -0.016 0.000 1.077 24 K HN 0.518 nan 8.250 nan 0.000 0.474 25 I N 2.969 123.537 120.570 -0.003 0.000 2.382 25 I HA 0.030 4.200 4.170 0.000 0.000 0.286 25 I C -0.655 175.475 176.117 0.021 0.000 1.002 25 I CA -0.422 60.890 61.300 0.020 0.000 1.135 25 I CB 1.136 39.157 38.000 0.036 0.000 1.288 25 I HN 0.617 nan 8.210 nan 0.000 0.448 26 D N 4.668 125.082 120.400 0.024 0.000 2.699 26 D HA -0.235 4.405 4.640 0.000 0.000 0.239 26 D C 0.211 176.516 176.300 0.009 0.000 1.136 26 D CA 0.747 54.758 54.000 0.020 0.000 0.668 26 D CB -1.082 39.736 40.800 0.029 0.000 1.060 26 D HN 0.757 nan 8.370 nan 0.000 0.429 27 N N -0.045 118.658 118.700 0.004 0.000 2.642 27 N HA -0.237 4.503 4.740 0.000 0.000 0.269 27 N C -1.384 174.123 175.510 -0.006 0.000 1.073 27 N CA 1.810 54.858 53.050 -0.002 0.000 0.748 27 N CB -0.670 37.817 38.487 -0.001 0.000 0.894 27 N HN 0.387 nan 8.380 nan 0.000 0.548 28 T N 1.487 116.035 114.554 -0.010 0.000 4.266 28 T HA 0.193 4.543 4.350 0.000 0.000 0.368 28 T C -2.820 171.864 174.700 -0.027 0.000 0.992 28 T CA -0.618 61.472 62.100 -0.017 0.000 1.044 28 T CB 2.052 70.912 68.868 -0.014 0.000 1.150 28 T HN -0.032 nan 8.240 nan 0.000 0.470 29 P HA 0.132 nan 4.420 nan 0.000 0.266 29 P C 1.376 178.643 177.300 -0.056 0.000 1.193 29 P CA -0.324 62.750 63.100 -0.044 0.000 0.770 29 P CB 0.427 32.101 31.700 -0.042 0.000 0.836 30 I N 1.624 122.151 120.570 -0.072 0.000 2.394 30 I HA -0.096 4.074 4.170 0.000 0.000 0.251 30 I C 1.144 177.205 176.117 -0.093 0.000 1.136 30 I CA 0.924 62.161 61.300 -0.105 0.000 1.425 30 I CB -0.303 37.622 38.000 -0.125 0.000 1.079 30 I HN 0.134 nan 8.210 nan 0.000 0.425 34 T N 1.854 116.383 114.554 -0.040 0.000 2.833 34 T HA 0.006 4.356 4.350 0.000 0.000 0.269 34 T C 1.730 176.523 174.700 0.155 0.000 1.054 34 T CA 1.252 63.368 62.100 0.027 0.000 1.135 34 T CB -0.014 68.856 68.868 0.004 0.000 0.869 34 T HN 0.134 nan 8.240 nan 0.000 0.466 35 I N 0.366 120.991 120.570 0.093 0.000 2.406 35 I HA -0.035 4.135 4.170 0.000 0.000 0.249 35 I C 2.714 178.912 176.117 0.134 0.000 1.122 35 I CA 0.862 62.238 61.300 0.126 0.000 1.431 35 I CB -0.228 37.799 38.000 0.045 0.000 1.087 35 I HN 0.073 nan 8.210 nan 0.000 0.424 36 R N 0.841 121.376 120.500 0.059 0.000 2.120 36 R HA -0.165 4.175 4.340 0.000 0.000 0.234 36 R C 2.411 178.710 176.300 -0.002 0.000 1.123 36 R CA 1.590 57.706 56.100 0.027 0.000 0.975 36 R CB -0.523 29.778 30.300 0.002 0.000 0.866 36 R HN 0.475 nan 8.270 nan 0.000 0.446 37 I N -0.702 119.842 120.570 -0.044 0.000 2.226 37 I HA -0.294 3.876 4.170 0.000 0.000 0.245 37 I C 1.055 176.993 176.117 -0.298 0.000 1.100 37 I CA 1.658 62.839 61.300 -0.198 0.000 1.374 37 I CB -0.168 37.637 38.000 -0.326 0.000 1.057 37 I HN 0.091 nan 8.210 nan 0.000 0.413 38 Y N 2.557 122.851 120.300 -0.010 0.000 2.632 38 Y HA 0.195 4.745 4.550 0.000 0.000 0.301 38 Y C 2.029 177.932 175.900 0.005 0.000 1.172 38 Y CA 0.517 58.615 58.100 -0.004 0.000 1.328 38 Y CB -1.103 37.352 38.460 -0.009 0.000 1.016 38 Y HN 0.491 nan 8.280 nan 0.000 0.529 39 G N 0.745 109.583 108.800 0.063 0.000 2.684 39 G HA2 -0.382 3.578 3.960 0.000 0.000 0.332 39 G HA3 -0.382 3.578 3.960 0.000 0.000 0.332 39 G C 0.303 175.249 174.900 0.077 0.000 1.306 39 G CA 0.813 45.944 45.100 0.052 0.000 1.002 39 G HN 0.373 nan 8.290 nan 0.000 0.545 40 D N 1.335 121.774 120.400 0.065 0.000 2.881 40 D HA 0.354 4.995 4.640 0.000 0.000 0.240 40 D C 0.922 177.275 176.300 0.088 0.000 1.249 40 D CA 0.161 54.204 54.000 0.072 0.000 0.839 40 D CB -0.118 40.716 40.800 0.056 0.000 1.042 40 D HN 0.253 nan 8.370 nan 0.000 0.475 41 L N 0.242 121.529 121.223 0.107 0.000 2.431 41 L HA 0.189 4.529 4.340 0.000 0.000 0.260 41 L C 1.145 178.092 176.870 0.129 0.000 1.098 41 L CA -0.754 54.155 54.840 0.114 0.000 0.800 41 L CB 1.178 43.311 42.059 0.124 0.000 1.210 41 L HN -0.185 nan 8.230 nan 0.000 0.465 42 E N 2.444 122.737 120.200 0.154 0.000 2.161 42 E HA 0.077 4.427 4.350 0.000 0.000 0.263 42 E C -0.995 175.727 176.600 0.203 0.000 1.185 42 E CA 0.279 56.823 56.400 0.239 0.000 0.938 42 E CB 0.344 30.273 29.700 0.381 0.000 1.023 42 E HN 0.332 nan 8.360 nan 0.000 0.433 43 K N 3.211 123.720 120.400 0.182 0.000 2.318 43 K HA 0.630 4.950 4.320 0.000 0.000 0.249 43 K C 0.082 176.719 176.600 0.062 0.000 0.942 43 K CA -0.744 55.605 56.287 0.104 0.000 0.808 43 K CB 1.773 34.293 32.500 0.033 0.000 1.189 43 K HN 0.375 nan 8.250 nan 0.000 0.428 44 I N -1.184 119.380 120.570 -0.011 0.000 2.619 44 I HA 0.504 4.674 4.170 0.000 0.000 0.292 44 I C -1.184 174.848 176.117 -0.141 0.000 1.100 44 I CA -1.350 59.841 61.300 -0.182 0.000 1.043 44 I CB 1.487 39.214 38.000 -0.455 0.000 1.239 44 I HN 0.357 nan 8.210 nan 0.000 0.420 45 I N 6.465 126.951 120.570 -0.140 0.000 2.321 45 I HA 0.375 4.545 4.170 0.000 0.000 0.291 45 I C -0.124 175.931 176.117 -0.102 0.000 0.998 45 I CA -0.410 60.829 61.300 -0.103 0.000 1.227 45 I CB 1.348 39.304 38.000 -0.073 0.000 1.368 45 I HN 0.373 nan 8.210 nan 0.000 0.466 46 I N 7.592 128.111 120.570 -0.085 0.000 2.331 46 I HA 0.470 4.640 4.170 0.000 0.000 0.292 46 I C 0.168 176.266 176.117 -0.033 0.000 0.998 46 I CA -0.482 60.777 61.300 -0.068 0.000 1.267 46 I CB 1.185 39.147 38.000 -0.064 0.000 1.386 46 I HN 0.356 nan 8.210 nan 0.000 0.476 47 V N 3.137 123.046 119.914 -0.008 0.000 3.141 47 V HA 1.079 5.199 4.120 0.000 0.000 0.312 47 V C -0.139 175.976 176.094 0.034 0.000 1.157 47 V CA -0.208 62.107 62.300 0.025 0.000 1.041 47 V CB 1.704 33.555 31.823 0.047 0.000 1.071 47 V HN 0.798 nan 8.190 nan 0.000 0.441 48 G N 0.310 109.111 108.800 0.002 0.000 3.009 48 G HA2 0.205 4.165 3.960 0.000 0.000 0.193 48 G HA3 0.205 4.165 3.960 0.000 0.000 0.193 48 G C 0.609 175.225 174.900 -0.474 0.000 1.636 48 G CA 0.293 45.309 45.100 -0.140 0.000 0.832 48 G HN 0.902 nan 8.290 nan 0.000 0.795 49 K N -0.633 119.045 120.400 -1.204 0.000 2.228 49 K HA -0.111 4.209 4.320 0.000 0.000 0.205 49 K C 0.865 176.847 176.600 -1.030 0.000 1.045 49 K CA 1.409 56.733 56.287 -1.604 0.000 0.931 49 K CB -0.232 31.180 32.500 -1.813 0.000 0.727 49 K HN 0.431 nan 8.250 nan 0.000 0.458 50 Y N -0.163 119.932 120.300 -0.341 0.000 2.708 50 Y HA 0.053 4.603 4.550 0.000 0.000 0.287 50 Y C 1.359 177.166 175.900 -0.155 0.000 1.145 50 Y CA -0.587 57.385 58.100 -0.213 0.000 1.249 50 Y CB 0.289 38.652 38.460 -0.162 0.000 1.152 50 Y HN -0.152 nan 8.280 nan 0.000 0.532 51 V N -1.112 118.749 119.914 -0.087 0.000 2.250 51 V HA -0.402 3.718 4.120 0.000 0.000 0.250 51 V C 1.712 177.750 176.094 -0.092 0.000 1.060 51 V CA 2.586 64.834 62.300 -0.087 0.000 1.030 51 V CB -0.915 30.771 31.823 -0.230 0.000 0.643 51 V HN 0.466 nan 8.190 nan 0.000 0.445 52 N N 0.179 118.803 118.700 -0.127 0.000 2.137 52 N HA -0.143 4.597 4.740 0.000 0.000 0.190 52 N C 0.895 176.379 175.510 -0.042 0.000 1.017 52 N CA 1.371 54.365 53.050 -0.094 0.000 0.859 52 N CB -0.165 38.259 38.487 -0.104 0.000 1.002 52 N HN 0.668 nan 8.380 nan 0.000 0.428 56 P HA -0.146 nan 4.420 nan 0.000 0.218 56 P C 1.400 178.686 177.300 -0.023 0.000 1.152 56 P CA 1.567 64.652 63.100 -0.026 0.000 0.857 56 P CB 0.087 31.772 31.700 -0.025 0.000 0.787 57 L N -3.156 118.053 121.223 -0.024 0.000 2.591 57 L HA 0.137 4.477 4.340 0.000 0.000 0.228 57 L C 1.040 177.897 176.870 -0.021 0.000 1.133 57 L CA 0.082 54.908 54.840 -0.023 0.000 0.880 57 L CB -0.492 41.551 42.059 -0.026 0.000 1.033 57 L HN -0.011 nan 8.230 nan 0.000 0.450 61 Q N 0.433 120.227 119.800 -0.011 0.000 2.458 61 Q HA 0.522 4.862 4.340 0.000 0.000 0.282 61 Q C -0.061 175.916 176.000 -0.038 0.000 1.106 61 Q CA -0.724 55.068 55.803 -0.019 0.000 0.814 61 Q CB 2.647 31.369 28.738 -0.027 0.000 1.425 61 Q HN 0.184 nan 8.270 nan 0.000 0.437 62 I N 1.736 122.269 120.570 -0.062 0.000 2.347 62 I HA 0.139 4.309 4.170 0.000 0.000 0.294 62 I C -0.443 175.576 176.117 -0.162 0.000 1.090 62 I CA -0.382 60.848 61.300 -0.116 0.000 1.314 62 I CB 0.563 38.453 38.000 -0.182 0.000 1.423 62 I HN 0.069 nan 8.210 nan 0.000 0.503 63 V N 8.228 128.069 119.914 -0.121 0.000 2.384 63 V HA 0.412 4.532 4.120 0.000 0.000 0.287 63 V C 0.130 176.165 176.094 -0.098 0.000 1.020 63 V CA -0.502 61.735 62.300 -0.105 0.000 0.850 63 V CB 1.764 33.554 31.823 -0.054 0.000 0.987 63 V HN 0.455 nan 8.190 nan 0.000 0.436 64 I N 5.358 125.858 120.570 -0.116 0.000 2.328 64 I HA 0.306 4.476 4.170 0.000 0.000 0.287 64 I C -0.681 175.436 176.117 -0.000 0.000 1.012 64 I CA -0.699 60.554 61.300 -0.079 0.000 1.195 64 I CB 1.008 38.917 38.000 -0.151 0.000 1.350 64 I HN 0.645 nan 8.210 nan 0.000 0.464 65 Y N 7.815 128.073 120.300 -0.069 0.000 2.393 65 Y HA 0.169 4.719 4.550 0.000 0.000 0.338 65 Y C 0.166 176.048 175.900 -0.031 0.000 1.029 65 Y CA -0.439 57.629 58.100 -0.053 0.000 1.239 65 Y CB 0.557 38.982 38.460 -0.059 0.000 1.170 65 Y HN 0.585 nan 8.280 nan 0.000 0.515 66 N N 8.617 126.932 118.700 -0.642 0.000 2.420 66 N HA 0.224 4.964 4.740 0.000 0.000 0.249 66 N C -2.012 172.957 175.510 -0.902 0.000 1.033 66 N CA -1.981 50.742 53.050 -0.545 0.000 0.944 66 N CB 1.172 39.559 38.487 -0.167 0.000 1.113 66 N HN 0.480 nan 8.380 nan 0.000 0.502 67 P HA -0.032 nan 4.420 nan 0.000 0.236 67 P C -0.121 176.755 177.300 -0.706 0.000 1.177 67 P CA 0.600 63.252 63.100 -0.747 0.000 0.773 67 P CB -0.016 31.285 31.700 -0.664 0.000 0.878 68 F N 0.108 119.931 119.950 -0.211 0.000 2.701 68 F HA 0.184 4.711 4.527 0.000 0.000 0.295 68 F C 1.981 177.651 175.800 -0.218 0.000 1.165 68 F CA -1.243 56.612 58.000 -0.242 0.000 1.399 68 F CB -1.260 37.649 39.000 -0.152 0.000 0.996 68 F HN 0.026 nan 8.300 nan 0.000 0.513 69 W N -0.288 120.963 121.300 -0.082 0.000 2.387 69 W HA -0.233 4.427 4.660 0.000 0.000 0.272 69 W C 1.227 177.745 176.519 -0.003 0.000 1.224 69 W CA 1.155 58.467 57.345 -0.055 0.000 1.210 69 W CB -0.968 28.435 29.460 -0.095 0.000 1.125 69 W HN 0.241 nan 8.180 nan 0.000 0.572 70 N N 1.232 119.642 118.700 -0.484 0.000 2.457 70 N HA -0.135 4.605 4.740 0.000 0.000 0.180 70 N C 1.595 177.030 175.510 -0.125 0.000 1.050 70 N CA 1.396 54.229 53.050 -0.362 0.000 0.906 70 N CB -0.233 37.842 38.487 -0.687 0.000 0.968 70 N HN 0.257 nan 8.380 nan 0.000 0.445 71 E N -0.894 119.258 120.200 -0.081 0.000 2.208 71 E HA 0.160 4.510 4.350 0.000 0.000 0.193 71 E C 0.741 177.341 176.600 0.000 0.000 0.988 71 E CA 0.576 56.955 56.400 -0.037 0.000 0.828 71 E CB 0.117 29.798 29.700 -0.031 0.000 0.763 71 E HN 0.372 nan 8.360 nan 0.000 0.478 72 G N 0.196 109.019 108.800 0.037 0.000 2.347 72 G HA2 -0.136 3.824 3.960 0.000 0.000 0.341 72 G HA3 -0.136 3.824 3.960 0.000 0.000 0.341 72 G C 0.067 174.999 174.900 0.053 0.000 1.287 72 G CA -0.432 44.697 45.100 0.048 0.000 0.984 72 G HN 0.028 nan 8.290 nan 0.000 0.526 73 I N 1.251 121.847 120.570 0.044 0.000 2.163 73 I HA -0.127 4.043 4.170 0.000 0.000 0.243 73 I C 3.155 179.283 176.117 0.019 0.000 1.085 73 I CA 3.104 64.425 61.300 0.035 0.000 1.347 73 I CB -0.460 37.556 38.000 0.027 0.000 1.044 73 I HN 1.084 nan 8.210 nan 0.000 0.408 74 S N -0.513 115.192 115.700 0.009 0.000 2.400 74 S HA -0.335 4.135 4.470 0.000 0.000 0.234 74 S C 2.155 176.748 174.600 -0.012 0.000 1.049 74 S CA 2.280 60.476 58.200 -0.006 0.000 1.039 74 S CB -1.930 61.261 63.200 -0.015 0.000 0.856 74 S HN 0.691 nan 8.310 nan 0.000 0.465 75 T N -1.002 113.551 114.554 -0.001 0.000 2.821 75 T HA 0.015 4.365 4.350 0.000 0.000 0.267 75 T C 1.990 176.708 174.700 0.029 0.000 1.046 75 T CA 1.411 63.516 62.100 0.008 0.000 1.139 75 T CB -0.917 67.982 68.868 0.052 0.000 0.871 75 T HN 0.408 nan 8.240 nan 0.000 0.454 76 S N 1.510 117.227 115.700 0.029 0.000 2.355 76 S HA 0.043 4.513 4.470 0.000 0.000 0.222 76 S C 1.838 176.430 174.600 -0.014 0.000 1.031 76 S CA 1.095 59.302 58.200 0.011 0.000 0.993 76 S CB -0.604 62.605 63.200 0.014 0.000 0.859 76 S HN 0.388 nan 8.310 nan 0.000 0.453 77 L N 1.897 123.110 121.223 -0.017 0.000 2.017 77 L HA -0.045 4.295 4.340 0.000 0.000 0.208 77 L C 2.062 178.903 176.870 -0.049 0.000 1.073 77 L CA 1.842 56.661 54.840 -0.035 0.000 0.745 77 L CB -0.509 41.533 42.059 -0.029 0.000 0.894 77 L HN 0.108 nan 8.230 nan 0.000 0.432 78 K N -1.005 119.370 120.400 -0.041 0.000 2.032 78 K HA -0.220 4.100 4.320 0.000 0.000 0.209 78 K C 2.043 178.616 176.600 -0.046 0.000 1.048 78 K CA 1.747 58.004 56.287 -0.050 0.000 0.927 78 K CB -0.507 31.965 32.500 -0.046 0.000 0.712 78 K HN 0.229 nan 8.250 nan 0.000 0.441 79 L N 0.658 121.867 121.223 -0.022 0.000 1.989 79 L HA -0.100 4.240 4.340 0.000 0.000 0.211 79 L C 2.140 178.992 176.870 -0.031 0.000 1.071 79 L CA 2.175 57.010 54.840 -0.009 0.000 0.749 79 L CB -1.124 40.943 42.059 0.013 0.000 0.890 79 L HN 0.229 nan 8.230 nan 0.000 0.431 80 G N -0.966 107.806 108.800 -0.047 0.000 2.509 80 G HA2 -0.195 3.765 3.960 0.000 0.000 0.218 80 G HA3 -0.195 3.765 3.960 0.000 0.000 0.218 80 G C 1.631 176.523 174.900 -0.014 0.000 1.124 80 G CA 0.672 45.739 45.100 -0.055 0.000 0.776 80 G HN 0.418 nan 8.290 nan 0.000 0.547 81 L N -0.165 121.019 121.223 -0.065 0.000 2.109 81 L HA 0.082 4.422 4.340 0.000 0.000 0.207 81 L C 2.982 179.777 176.870 -0.125 0.000 1.086 81 L CA 0.625 55.370 54.840 -0.159 0.000 0.760 81 L CB -0.198 41.702 42.059 -0.265 0.000 0.910 81 L HN 0.177 nan 8.230 nan 0.000 0.437 82 R N -0.882 119.577 120.500 -0.068 0.000 2.159 82 R HA -0.223 4.117 4.340 0.000 0.000 0.237 82 R C 1.988 178.254 176.300 -0.057 0.000 1.131 82 R CA 1.399 57.474 56.100 -0.042 0.000 0.982 82 R CB -0.424 29.869 30.300 -0.012 0.000 0.868 82 R HN 0.296 nan 8.270 nan 0.000 0.453 83 F N -0.435 119.341 119.950 -0.290 0.000 2.604 83 F HA -0.063 4.464 4.527 0.000 0.000 0.298 83 F C 0.496 175.864 175.800 -0.720 0.000 1.131 83 F CA 0.940 58.634 58.000 -0.510 0.000 1.457 83 F CB 0.326 38.902 39.000 -0.707 0.000 1.095 83 F HN -0.147 nan 8.300 nan 0.000 0.574 84 F N -0.816 119.043 119.950 -0.152 0.000 2.817 84 F HA 0.256 4.783 4.527 0.000 0.000 0.319 84 F C 1.538 177.328 175.800 -0.017 0.000 1.136 84 F CA -0.716 57.115 58.000 -0.281 0.000 1.177 84 F CB -0.639 38.078 39.000 -0.472 0.000 1.088 84 F HN -0.281 nan 8.300 nan 0.000 0.520 85 K N 1.372 121.841 120.400 0.115 0.000 2.173 85 K HA -0.258 4.062 4.320 0.000 0.000 0.207 85 K C 1.704 178.522 176.600 0.363 0.000 1.046 85 K CA 2.213 58.616 56.287 0.194 0.000 0.929 85 K CB -0.200 32.360 32.500 0.101 0.000 0.720 85 K HN 0.522 nan 8.250 nan 0.000 0.453 86 D N -0.604 120.001 120.400 0.342 0.000 2.249 86 D HA -0.035 4.605 4.640 0.000 0.000 0.205 86 D C 0.480 177.010 176.300 0.382 0.000 0.962 86 D CA 0.287 54.472 54.000 0.307 0.000 0.860 86 D CB -0.240 40.684 40.800 0.207 0.000 0.955 86 D HN 0.123 nan 8.370 nan 0.000 0.505 87 Y N 1.292 121.753 120.300 0.268 0.000 2.554 87 Y HA 0.118 4.668 4.550 0.000 0.000 0.353 87 Y C 1.699 177.693 175.900 0.156 0.000 1.269 87 Y CA 0.141 58.374 58.100 0.222 0.000 1.494 87 Y CB 0.504 39.104 38.460 0.234 0.000 1.365 87 Y HN 0.099 nan 8.280 nan 0.000 0.664 88 D N 0.051 120.591 120.400 0.233 0.000 2.137 88 D HA 0.156 4.796 4.640 0.000 0.000 0.202 88 D C 0.190 176.489 176.300 -0.002 0.000 0.970 88 D CA 1.447 55.513 54.000 0.110 0.000 0.837 88 D CB 0.181 41.088 40.800 0.179 0.000 0.981 88 D HN 0.449 nan 8.370 nan 0.000 0.475 89 A N -0.066 122.786 122.820 0.054 0.000 2.612 89 A HA 0.544 4.864 4.320 0.000 0.000 0.293 89 A C -1.155 176.468 177.584 0.065 0.000 1.075 89 A CA -0.694 51.298 52.037 -0.075 0.000 0.680 89 A CB 1.564 20.182 19.000 -0.636 0.000 1.279 89 A HN -0.030 nan 8.150 nan 0.000 0.411 90 V N -1.272 118.691 119.914 0.082 0.000 2.823 90 V HA 0.860 4.980 4.120 0.000 0.000 0.312 90 V C -0.977 175.038 176.094 -0.132 0.000 1.072 90 V CA -0.857 61.373 62.300 -0.118 0.000 0.937 90 V CB 1.590 33.321 31.823 -0.154 0.000 1.013 90 V HN 1.137 nan 8.190 nan 0.000 0.430 91 L N 4.500 125.615 121.223 -0.179 0.000 2.283 91 L HA 0.560 4.900 4.340 0.000 0.000 0.281 91 L C -0.139 176.644 176.870 -0.146 0.000 1.033 91 L CA -0.173 54.591 54.840 -0.126 0.000 0.848 91 L CB 1.176 43.186 42.059 -0.082 0.000 1.226 91 L HN 0.653 nan 8.230 nan 0.000 0.429 92 V N 5.704 125.559 119.914 -0.098 0.000 2.364 92 V HA 0.468 4.588 4.120 0.000 0.000 0.252 92 V C 0.916 176.953 176.094 -0.094 0.000 1.075 92 V CA -0.069 62.174 62.300 -0.095 0.000 1.033 92 V CB -0.229 31.562 31.823 -0.053 0.000 1.116 92 V HN 0.862 nan 8.190 nan 0.000 0.488 93 A N 6.301 129.011 122.820 -0.182 0.000 2.295 93 A HA 0.845 5.165 4.320 0.000 0.000 0.318 93 A C -0.464 177.059 177.584 -0.102 0.000 1.134 93 A CA -0.637 51.295 52.037 -0.174 0.000 0.827 93 A CB 0.734 19.406 19.000 -0.547 0.000 1.136 93 A HN 0.761 nan 8.150 nan 0.000 0.493 94 L N 2.199 123.403 121.223 -0.031 0.000 2.296 94 L HA 0.388 4.728 4.340 0.000 0.000 0.286 94 L C 1.656 178.512 176.870 -0.022 0.000 1.023 94 L CA -0.519 54.308 54.840 -0.022 0.000 0.812 94 L CB 1.656 43.717 42.059 0.003 0.000 1.223 94 L HN 0.993 nan 8.230 nan 0.000 0.421 95 G N 2.005 110.783 108.800 -0.036 0.000 2.505 95 G HA2 -0.249 3.711 3.960 0.000 0.000 0.220 95 G HA3 -0.249 3.711 3.960 0.000 0.000 0.220 95 G C 0.529 175.400 174.900 -0.048 0.000 1.145 95 G CA 0.632 45.707 45.100 -0.041 0.000 0.761 95 G HN 0.785 nan 8.290 nan 0.000 0.571 99 F N 0.736 120.681 119.950 -0.009 0.000 2.653 99 F HA 0.242 4.769 4.527 0.000 0.000 0.304 99 F C 1.032 176.806 175.800 -0.043 0.000 1.092 99 F CA -0.632 57.352 58.000 -0.028 0.000 1.279 99 F CB 0.158 39.140 39.000 -0.030 0.000 1.044 99 F HN -0.275 nan 8.300 nan 0.000 0.564 100 V N 0.689 120.636 119.914 0.056 0.000 2.963 100 V HA 0.107 4.227 4.120 0.000 0.000 0.306 100 V C 0.670 176.737 176.094 -0.045 0.000 1.077 100 V CA -0.085 62.220 62.300 0.007 0.000 1.124 100 V CB 0.946 32.764 31.823 -0.007 0.000 0.987 100 V HN 0.153 nan 8.190 nan 0.000 0.487 101 T N 3.939 118.461 114.554 -0.054 0.000 2.867 101 T HA 0.258 4.608 4.350 0.000 0.000 0.282 101 T C 1.028 175.658 174.700 -0.116 0.000 1.000 101 T CA -0.716 61.345 62.100 -0.066 0.000 1.042 101 T CB 1.431 70.280 68.868 -0.033 0.000 0.973 101 T HN 0.626 nan 8.240 nan 0.000 0.465 102 K N 1.258 121.586 120.400 -0.120 0.000 2.160 102 K HA -0.150 4.170 4.320 0.000 0.000 0.206 102 K C 2.065 178.614 176.600 -0.084 0.000 1.047 102 K CA 1.064 57.271 56.287 -0.134 0.000 0.930 102 K CB 0.155 32.600 32.500 -0.091 0.000 0.720 102 K HN 0.545 nan 8.250 nan 0.000 0.450 103 E N 1.037 121.205 120.200 -0.052 0.000 2.158 103 E HA -0.156 4.194 4.350 0.000 0.000 0.191 103 E C 1.000 177.588 176.600 -0.019 0.000 0.982 103 E CA 1.043 57.428 56.400 -0.025 0.000 0.823 103 E CB 0.160 29.852 29.700 -0.013 0.000 0.766 103 E HN 0.247 nan 8.360 nan 0.000 0.468 104 D N -0.241 120.141 120.400 -0.030 0.000 2.144 104 D HA -0.132 4.508 4.640 0.000 0.000 0.200 104 D C 2.003 178.297 176.300 -0.009 0.000 0.978 104 D CA 0.854 54.847 54.000 -0.012 0.000 0.833 104 D CB 0.051 40.840 40.800 -0.018 0.000 0.961 104 D HN 0.020 nan 8.370 nan 0.000 0.470 105 V N 1.255 121.140 119.914 -0.048 0.000 2.287 105 V HA -0.249 3.871 4.120 0.000 0.000 0.248 105 V C 2.042 178.143 176.094 0.012 0.000 1.053 105 V CA 1.538 63.822 62.300 -0.027 0.000 1.027 105 V CB -0.517 31.245 31.823 -0.102 0.000 0.646 105 V HN 0.267 nan 8.190 nan 0.000 0.447 106 N N 0.262 118.964 118.700 0.003 0.000 2.166 106 N HA -0.167 4.573 4.740 0.000 0.000 0.186 106 N C 1.868 177.399 175.510 0.034 0.000 1.019 106 N CA 1.378 54.441 53.050 0.021 0.000 0.856 106 N CB -0.225 38.270 38.487 0.014 0.000 0.993 106 N HN 0.552 nan 8.380 nan 0.000 0.426 107 K N 0.903 121.323 120.400 0.032 0.000 2.032 107 K HA -0.051 4.269 4.320 0.000 0.000 0.209 107 K C 2.193 178.827 176.600 0.056 0.000 1.048 107 K CA 0.968 57.282 56.287 0.044 0.000 0.927 107 K CB -0.169 32.358 32.500 0.046 0.000 0.712 107 K HN 0.154 nan 8.250 nan 0.000 0.441 108 I N 1.552 122.154 120.570 0.054 0.000 2.163 108 I HA -0.296 3.874 4.170 0.000 0.000 0.243 108 I C 2.472 178.627 176.117 0.064 0.000 1.085 108 I CA 1.337 62.671 61.300 0.056 0.000 1.347 108 I CB -0.611 37.418 38.000 0.050 0.000 1.044 108 I HN 0.219 nan 8.210 nan 0.000 0.408 109 I N -0.934 119.673 120.570 0.061 0.000 2.202 109 I HA -0.157 4.013 4.170 0.000 0.000 0.242 109 I C 1.145 177.337 176.117 0.125 0.000 1.091 109 I CA 1.524 62.874 61.300 0.083 0.000 1.368 109 I CB -0.704 37.336 38.000 0.067 0.000 1.058 109 I HN 0.141 nan 8.210 nan 0.000 0.410 110 N N 1.682 120.435 118.700 0.088 0.000 2.715 110 N HA 0.040 4.780 4.740 0.000 0.000 0.254 110 N C 0.183 175.740 175.510 0.078 0.000 1.306 110 N CA 0.541 53.637 53.050 0.078 0.000 0.956 110 N CB 0.109 38.628 38.487 0.053 0.000 1.296 110 N HN 0.541 nan 8.380 nan 0.000 0.512 111 T N -1.423 113.196 114.554 0.109 0.000 3.147 111 T HA 0.056 4.406 4.350 0.000 0.000 0.275 111 T C -0.014 174.767 174.700 0.135 0.000 0.879 111 T CA -0.460 61.697 62.100 0.095 0.000 0.863 111 T CB 0.147 69.067 68.868 0.086 0.000 1.236 111 T HN 0.145 nan 8.240 nan 0.000 0.582 112 F N 4.795 124.740 119.950 -0.008 0.000 2.556 112 F HA 0.534 5.061 4.527 0.000 0.000 0.344 112 F C 0.478 176.267 175.800 -0.019 0.000 1.255 112 F CA -0.858 57.131 58.000 -0.018 0.000 1.091 112 F CB -0.902 38.090 39.000 -0.012 0.000 1.325 112 F HN -0.044 nan 8.300 nan 0.000 0.627 113 K N 6.010 126.257 120.400 -0.255 0.000 2.156 113 K HA 0.501 4.821 4.320 0.000 0.000 0.254 113 K C -2.032 174.310 176.600 -0.430 0.000 0.950 113 K CA -1.723 54.380 56.287 -0.306 0.000 0.849 113 K CB 0.206 32.625 32.500 -0.135 0.000 1.100 113 K HN 0.282 nan 8.250 nan 0.000 0.434 114 P HA -0.343 nan 4.420 nan 0.000 0.221 114 P C 1.535 178.712 177.300 -0.204 0.000 1.153 114 P CA 2.450 65.368 63.100 -0.304 0.000 0.858 114 P CB 0.027 31.612 31.700 -0.190 0.000 0.783 115 N N -1.362 117.249 118.700 -0.149 0.000 2.270 115 N HA -0.102 4.638 4.740 0.000 0.000 0.181 115 N C 0.809 176.283 175.510 -0.061 0.000 1.016 115 N CA 0.994 53.993 53.050 -0.084 0.000 0.870 115 N CB -1.399 37.054 38.487 -0.057 0.000 0.979 115 N HN 0.170 nan 8.380 nan 0.000 0.431 116 c N 0.913 119.473 118.600 -0.067 0.000 2.648 116 c HA 0.527 5.097 4.570 0.000 0.000 0.406 116 c C 2.121 176.284 174.090 0.122 0.000 1.406 116 c CA 0.116 56.463 56.329 0.030 0.000 1.610 116 c CB -0.533 42.049 42.510 0.120 0.000 2.451 116 c HN 0.779 nan 8.230 nan 0.000 0.608 117 K N 1.189 121.631 120.400 0.070 0.000 2.400 117 K HA 0.592 4.912 4.320 0.000 0.000 0.194 117 K C 0.622 177.262 176.600 0.067 0.000 1.033 117 K CA 1.073 57.403 56.287 0.071 0.000 1.021 117 K CB 0.086 32.599 32.500 0.021 0.000 0.808 117 K HN 1.297 nan 8.250 nan 0.000 0.505 118 A N -1.426 121.425 122.820 0.051 0.000 2.583 118 A HA 0.571 4.891 4.320 0.000 0.000 0.292 118 A C -1.817 175.740 177.584 -0.045 0.000 1.045 118 A CA -0.192 51.836 52.037 -0.014 0.000 0.672 118 A CB 1.156 20.129 19.000 -0.045 0.000 1.283 118 A HN 0.389 nan 8.150 nan 0.000 0.419 119 V N 2.186 122.062 119.914 -0.064 0.000 2.385 119 V HA 0.343 4.463 4.120 0.000 0.000 0.277 119 V C -0.550 175.501 176.094 -0.072 0.000 1.012 119 V CA -0.032 62.227 62.300 -0.069 0.000 0.832 119 V CB 0.960 32.792 31.823 0.014 0.000 1.028 119 V HN 0.655 nan 8.190 nan 0.000 0.436 120 I N 8.031 128.517 120.570 -0.141 0.000 2.337 120 I HA 0.294 4.464 4.170 0.000 0.000 0.291 120 I C -1.903 174.290 176.117 0.126 0.000 1.046 120 I CA -1.732 59.566 61.300 -0.003 0.000 1.324 120 I CB 1.737 39.756 38.000 0.032 0.000 1.409 120 I HN 0.359 nan 8.210 nan 0.000 0.494 121 P HA 0.056 nan 4.420 nan 0.000 0.276 121 P C -0.455 176.954 177.300 0.182 0.000 1.230 121 P CA -0.025 63.158 63.100 0.138 0.000 0.776 121 P CB 1.412 33.173 31.700 0.102 0.000 0.888 122 T N 1.851 116.519 114.554 0.190 0.000 2.893 122 T HA 0.433 4.783 4.350 0.000 0.000 0.291 122 T C -1.592 173.214 174.700 0.176 0.000 1.028 122 T CA -0.434 61.770 62.100 0.173 0.000 0.995 122 T CB 0.690 69.645 68.868 0.145 0.000 1.051 122 T HN 0.557 nan 8.240 nan 0.000 0.470 123 H N 1.986 121.080 119.070 0.041 0.000 3.078 123 H HA 0.511 5.067 4.556 0.000 0.000 0.319 123 H C 0.048 175.381 175.328 0.009 0.000 0.995 123 H CA 0.555 56.619 56.048 0.026 0.000 1.417 123 H CB 0.334 30.114 29.762 0.030 0.000 1.598 123 H HN 1.056 nan 8.280 nan 0.000 0.515 124 K N 2.795 122.951 120.400 -0.407 0.000 3.244 124 K HA -0.050 4.270 4.320 0.000 0.000 0.270 124 K C 1.412 177.900 176.600 -0.188 0.000 1.016 124 K CA 1.530 57.602 56.287 -0.358 0.000 0.754 124 K CB -2.902 29.268 32.500 -0.551 0.000 1.326 124 K HN 2.147 nan 8.250 nan 0.000 0.465 125 G N -1.520 107.203 108.800 -0.129 0.000 2.220 125 G HA2 -0.264 3.696 3.960 0.000 0.000 0.269 125 G HA3 -0.264 3.696 3.960 0.000 0.000 0.269 125 G C 0.049 174.899 174.900 -0.082 0.000 0.977 125 G CA 0.571 45.603 45.100 -0.115 0.000 0.634 125 G HN 1.163 nan 8.290 nan 0.000 0.539 126 E N 0.967 121.144 120.200 -0.038 0.000 2.283 126 E HA 0.386 4.736 4.350 0.000 0.000 0.278 126 E C 0.651 177.290 176.600 0.064 0.000 1.027 126 E CA -0.410 56.002 56.400 0.021 0.000 0.843 126 E CB 0.718 30.456 29.700 0.063 0.000 1.062 126 E HN 0.497 nan 8.360 nan 0.000 0.401 127 R N 1.274 121.821 120.500 0.078 0.000 2.312 127 R HA 0.589 4.929 4.340 0.000 0.000 0.311 127 R C 0.442 176.815 176.300 0.122 0.000 1.004 127 R CA -0.484 55.698 56.100 0.137 0.000 0.902 127 R CB 1.371 31.777 30.300 0.176 0.000 1.073 127 R HN 0.583 nan 8.270 nan 0.000 0.457 128 G N 1.514 110.391 108.800 0.129 0.000 3.247 128 G HA2 0.366 4.326 3.960 0.000 0.000 0.199 128 G HA3 0.366 4.326 3.960 0.000 0.000 0.199 128 G C -0.842 174.113 174.900 0.092 0.000 1.172 128 G CA -0.523 44.639 45.100 0.103 0.000 0.844 128 G HN 0.491 nan 8.290 nan 0.000 0.619 129 N N 0.412 119.162 118.700 0.082 0.000 2.405 129 N HA 0.495 5.235 4.740 0.000 0.000 0.285 129 N C -3.038 172.526 175.510 0.089 0.000 1.262 129 N CA -1.055 52.040 53.050 0.075 0.000 0.773 129 N CB 2.803 41.328 38.487 0.063 0.000 1.490 129 N HN 0.230 nan 8.380 nan 0.000 0.486 130 P HA 0.166 nan 4.420 nan 0.000 0.286 130 P C -0.251 177.081 177.300 0.054 0.000 1.269 130 P CA -0.192 62.959 63.100 0.085 0.000 0.787 130 P CB 0.989 32.772 31.700 0.137 0.000 0.920 131 V N 4.949 124.880 119.914 0.027 0.000 2.686 131 V HA 0.046 4.166 4.120 0.000 0.000 0.295 131 V C 0.890 176.969 176.094 -0.025 0.000 1.055 131 V CA -0.252 62.052 62.300 0.007 0.000 1.050 131 V CB 1.011 32.837 31.823 0.007 0.000 0.984 131 V HN 0.488 nan 8.190 nan 0.000 0.482 132 L N 6.780 127.970 121.223 -0.054 0.000 2.283 132 L HA 0.523 4.863 4.340 0.000 0.000 0.281 132 L C -0.417 176.361 176.870 -0.153 0.000 1.033 132 L CA 0.108 54.872 54.840 -0.126 0.000 0.848 132 L CB 0.586 42.546 42.059 -0.164 0.000 1.226 132 L HN 0.538 nan 8.230 nan 0.000 0.429 133 I N 4.045 124.561 120.570 -0.090 0.000 2.331 133 I HA 0.237 4.407 4.170 0.000 0.000 0.292 133 I C 0.710 176.812 176.117 -0.025 0.000 0.998 133 I CA -0.348 60.945 61.300 -0.012 0.000 1.267 133 I CB 1.834 39.897 38.000 0.104 0.000 1.386 133 I HN 0.627 nan 8.210 nan 0.000 0.476 134 S N 4.123 119.745 115.700 -0.129 0.000 2.616 134 S HA 0.399 4.869 4.470 0.000 0.000 0.277 134 S C 1.232 175.454 174.600 -0.630 0.000 1.234 134 S CA -0.230 57.810 58.200 -0.266 0.000 1.028 134 S CB 1.782 65.019 63.200 0.062 0.000 0.988 134 S HN 0.733 nan 8.310 nan 0.000 0.522 135 K N 1.758 121.489 120.400 -1.114 0.000 2.127 135 K HA -0.200 4.120 4.320 0.000 0.000 0.212 135 K C 2.295 178.525 176.600 -0.617 0.000 1.050 135 K CA 2.569 57.930 56.287 -1.543 0.000 0.929 135 K CB -2.124 29.965 32.500 -0.684 0.000 0.715 135 K HN 1.257 nan 8.250 nan 0.000 0.457 136 S N -0.528 114.998 115.700 -0.289 0.000 2.571 136 S HA 0.022 4.492 4.470 0.000 0.000 0.245 136 S C 1.545 176.116 174.600 -0.048 0.000 0.976 136 S CA 1.380 59.514 58.200 -0.110 0.000 0.954 136 S CB -0.039 63.130 63.200 -0.051 0.000 0.756 136 S HN 0.346 nan 8.310 nan 0.000 0.535 137 L N -1.124 120.073 121.223 -0.044 0.000 2.840 137 L HA 0.475 4.815 4.340 0.000 0.000 0.249 137 L C 1.440 178.441 176.870 0.217 0.000 1.119 137 L CA 0.194 55.080 54.840 0.076 0.000 0.930 137 L CB -0.548 41.559 42.059 0.080 0.000 1.295 137 L HN 0.110 nan 8.230 nan 0.000 0.534 138 F N 0.725 120.689 119.950 0.024 0.000 2.085 138 F HA -0.309 4.218 4.527 0.000 0.000 0.299 138 F C 2.531 178.344 175.800 0.021 0.000 1.096 138 F CA 1.389 59.404 58.000 0.026 0.000 1.227 138 F CB -1.197 37.827 39.000 0.041 0.000 0.983 138 F HN 0.281 nan 8.300 nan 0.000 0.482 139 N N 0.312 119.150 118.700 0.231 0.000 2.205 139 N HA -0.205 4.535 4.740 0.000 0.000 0.186 139 N C 1.852 177.415 175.510 0.088 0.000 1.015 139 N CA 1.252 54.378 53.050 0.127 0.000 0.862 139 N CB -0.066 38.473 38.487 0.087 0.000 0.986 139 N HN 0.269 nan 8.380 nan 0.000 0.429 140 E N 0.838 121.094 120.200 0.093 0.000 2.112 140 E HA -0.060 4.290 4.350 0.000 0.000 0.190 140 E C 1.967 178.599 176.600 0.053 0.000 0.979 140 E CA 0.630 57.068 56.400 0.063 0.000 0.814 140 E CB -0.254 29.481 29.700 0.059 0.000 0.762 140 E HN 0.564 nan 8.360 nan 0.000 0.460 141 I N -0.918 119.692 120.570 0.068 0.000 2.617 141 I HA 0.114 4.284 4.170 0.000 0.000 0.256 141 I C 1.936 178.061 176.117 0.013 0.000 1.167 141 I CA 1.780 63.102 61.300 0.037 0.000 1.469 141 I CB -0.905 37.115 38.000 0.034 0.000 1.098 141 I HN 0.024 nan 8.210 nan 0.000 0.436 142 E N 1.668 121.880 120.200 0.019 0.000 2.510 142 E HA 0.003 4.353 4.350 0.000 0.000 0.202 142 E C 2.052 178.647 176.600 -0.008 0.000 1.072 142 E CA 1.387 57.786 56.400 -0.002 0.000 0.883 142 E CB -1.138 28.569 29.700 0.012 0.000 0.818 142 E HN 0.814 nan 8.360 nan 0.000 0.548 143 K N 0.274 120.675 120.400 0.001 0.000 2.360 143 K HA 0.439 4.759 4.320 0.000 0.000 0.196 143 K C 1.161 177.753 176.600 -0.013 0.000 1.049 143 K CA 0.441 56.725 56.287 -0.006 0.000 1.049 143 K CB -0.402 32.100 32.500 0.004 0.000 0.881 143 K HN 0.646 nan 8.250 nan 0.000 0.542 144 L N -1.168 120.048 121.223 -0.011 0.000 2.395 144 L HA 0.821 5.161 4.340 0.000 0.000 0.269 144 L C 0.000 176.854 176.870 -0.026 0.000 1.133 144 L CA -0.722 54.111 54.840 -0.013 0.000 0.812 144 L CB 0.706 42.763 42.059 -0.004 0.000 1.125 144 L HN 0.306 nan 8.230 nan 0.000 0.452 145 R N 1.334 121.818 120.500 -0.027 0.000 2.854 145 R HA 0.838 5.178 4.340 0.000 0.000 0.271 145 R C 0.436 176.720 176.300 -0.027 0.000 0.996 145 R CA 0.064 56.141 56.100 -0.038 0.000 0.961 145 R CB 0.560 30.833 30.300 -0.046 0.000 1.182 145 R HN 1.804 nan 8.270 nan 0.000 0.479 146 G N -1.304 107.477 108.800 -0.030 0.000 2.660 146 G HA2 0.239 4.199 3.960 0.000 0.000 0.215 146 G HA3 0.239 4.199 3.960 0.000 0.000 0.215 146 G C 0.387 175.285 174.900 -0.003 0.000 1.345 146 G CA 0.838 45.928 45.100 -0.017 0.000 0.877 146 G HN 1.798 nan 8.290 nan 0.000 0.549 147 D N -0.183 120.221 120.400 0.006 0.000 2.870 147 D HA 0.612 5.252 4.640 0.000 0.000 0.241 147 D C 2.013 178.324 176.300 0.017 0.000 1.234 147 D CA 1.624 55.635 54.000 0.018 0.000 0.844 147 D CB -0.296 40.520 40.800 0.027 0.000 1.051 147 D HN 1.650 nan 8.370 nan 0.000 0.469 148 V N -2.547 117.373 119.914 0.011 0.000 2.325 148 V HA 0.687 4.807 4.120 0.000 0.000 0.229 148 V C 1.639 177.742 176.094 0.015 0.000 1.062 148 V CA 1.008 63.315 62.300 0.012 0.000 1.039 148 V CB -0.844 30.983 31.823 0.008 0.000 0.667 148 V HN 1.383 nan 8.190 nan 0.000 0.474 149 G N -1.572 107.235 108.800 0.011 0.000 2.479 149 G HA2 0.343 4.303 3.960 0.000 0.000 0.686 149 G HA3 0.343 4.303 3.960 0.000 0.000 0.686 149 G C 0.420 175.328 174.900 0.014 0.000 1.295 149 G CA -0.134 44.973 45.100 0.012 0.000 0.922 149 G HN 1.402 nan 8.290 nan 0.000 0.582 150 A N -0.240 122.589 122.820 0.015 0.000 2.076 150 A HA 0.224 4.544 4.320 0.000 0.000 0.220 150 A C 2.857 180.456 177.584 0.026 0.000 1.160 150 A CA 3.376 55.425 52.037 0.020 0.000 0.653 150 A CB -0.994 18.017 19.000 0.018 0.000 0.801 150 A HN 2.385 nan 8.150 nan 0.000 0.455 151 R N -0.153 120.363 120.500 0.028 0.000 2.112 151 R HA -0.166 4.174 4.340 0.000 0.000 0.242 151 R C 2.455 178.774 176.300 0.032 0.000 1.137 151 R CA 2.657 58.777 56.100 0.034 0.000 0.944 151 R CB -2.363 27.958 30.300 0.034 0.000 0.857 151 R HN 1.259 nan 8.270 nan 0.000 0.435 152 V N -1.067 118.863 119.914 0.027 0.000 2.439 152 V HA -0.234 3.886 4.120 0.000 0.000 0.253 152 V C 2.270 178.379 176.094 0.026 0.000 1.074 152 V CA 2.395 64.710 62.300 0.024 0.000 1.076 152 V CB -0.591 31.243 31.823 0.019 0.000 0.664 152 V HN 0.583 nan 8.190 nan 0.000 0.461 153 I N -0.576 120.011 120.570 0.028 0.000 2.429 153 I HA 0.005 4.175 4.170 0.000 0.000 0.247 153 I C 2.472 178.608 176.117 0.031 0.000 1.099 153 I CA 0.995 62.313 61.300 0.029 0.000 1.422 153 I CB -0.194 37.826 38.000 0.033 0.000 1.112 153 I HN 0.226 nan 8.210 nan 0.000 0.430 154 L N 1.026 122.268 121.223 0.032 0.000 2.127 154 L HA -0.211 4.129 4.340 0.000 0.000 0.211 154 L C 1.527 178.423 176.870 0.044 0.000 1.089 154 L CA 1.119 55.977 54.840 0.032 0.000 0.757 154 L CB -0.673 41.406 42.059 0.033 0.000 0.899 154 L HN 0.345 nan 8.230 nan 0.000 0.434 155 N N 0.001 118.729 118.700 0.047 0.000 2.449 155 N HA -0.046 4.694 4.740 0.000 0.000 0.191 155 N C 1.600 177.136 175.510 0.044 0.000 1.161 155 N CA 0.977 54.059 53.050 0.053 0.000 0.863 155 N CB 0.168 38.684 38.487 0.048 0.000 0.980 155 N HN 0.393 nan 8.380 nan 0.000 0.458 156 K N 0.073 120.495 120.400 0.037 0.000 2.425 156 K HA 0.271 4.591 4.320 0.000 0.000 0.201 156 K C 0.760 177.378 176.600 0.030 0.000 1.128 156 K CA -0.065 56.240 56.287 0.031 0.000 1.000 156 K CB -0.077 32.439 32.500 0.026 0.000 0.961 156 K HN 0.094 nan 8.250 nan 0.000 0.555 157 I N 3.078 123.666 120.570 0.030 0.000 2.710 157 I HA 0.134 4.304 4.170 0.000 0.000 0.286 157 I C 1.144 177.279 176.117 0.030 0.000 1.181 157 I CA -0.193 61.121 61.300 0.024 0.000 1.430 157 I CB 0.756 38.764 38.000 0.014 0.000 1.367 157 I HN 0.429 nan 8.210 nan 0.000 0.577 158 K N 5.999 126.414 120.400 0.025 0.000 2.440 158 K HA -0.076 4.244 4.320 0.000 0.000 0.275 158 K C 0.772 177.397 176.600 0.042 0.000 1.082 158 K CA 0.157 56.462 56.287 0.030 0.000 1.135 158 K CB -0.371 32.142 32.500 0.022 0.000 0.864 158 K HN 0.662 nan 8.250 nan 0.000 0.479 159 I N 3.244 123.850 120.570 0.059 0.000 2.367 159 I HA -0.271 3.899 4.170 0.000 0.000 0.256 159 I C 2.543 178.719 176.117 0.097 0.000 1.132 159 I CA 2.830 64.187 61.300 0.095 0.000 1.397 159 I CB -0.151 37.903 38.000 0.089 0.000 1.074 159 I HN 0.821 nan 8.210 nan 0.000 0.435 160 E N -0.222 120.015 120.200 0.062 0.000 2.482 160 E HA -0.100 4.250 4.350 0.000 0.000 0.196 160 E C 1.801 178.423 176.600 0.035 0.000 1.047 160 E CA 1.062 57.494 56.400 0.053 0.000 0.869 160 E CB -0.739 28.982 29.700 0.036 0.000 0.836 160 E HN 0.776 nan 8.360 nan 0.000 0.520 161 E N -0.867 119.347 120.200 0.022 0.000 2.481 161 E HA 0.184 4.534 4.350 0.000 0.000 0.198 161 E C -0.373 176.203 176.600 -0.040 0.000 1.027 161 E CA -0.462 55.937 56.400 -0.003 0.000 0.900 161 E CB 0.326 30.026 29.700 -0.001 0.000 0.993 161 E HN 0.299 nan 8.360 nan 0.000 0.482 162 L N 0.308 121.486 121.223 -0.076 0.000 2.399 162 L HA 0.164 4.504 4.340 0.000 0.000 0.266 162 L C -0.301 176.388 176.870 -0.302 0.000 1.114 162 L CA -0.206 54.475 54.840 -0.265 0.000 0.804 162 L CB 1.186 42.956 42.059 -0.481 0.000 1.146 162 L HN -0.007 nan 8.230 nan 0.000 0.451 163 c N 2.698 121.069 118.600 -0.381 0.000 2.437 163 c HA 0.520 5.090 4.570 0.000 0.000 0.307 163 c C 0.039 173.971 174.090 -0.264 0.000 1.093 163 c CA -1.050 55.159 56.329 -0.199 0.000 1.463 163 c CB -1.006 41.475 42.510 -0.049 0.000 1.926 163 c HN 0.446 nan 8.230 nan 0.000 0.420 164 F N 2.726 122.704 119.950 0.047 0.000 2.368 164 F HA 0.684 5.211 4.527 0.000 0.000 0.308 164 F C 0.667 176.494 175.800 0.046 0.000 1.198 164 F CA -0.684 57.343 58.000 0.045 0.000 1.130 164 F CB 0.493 39.515 39.000 0.037 0.000 1.300 164 F HN 0.179 nan 8.300 nan 0.000 0.537 165 I N 0.863 121.588 120.570 0.259 0.000 2.735 165 I HA 0.065 4.235 4.170 0.000 0.000 0.287 165 I C -1.018 175.184 176.117 0.141 0.000 1.452 165 I CA -0.603 60.792 61.300 0.158 0.000 1.061 165 I CB 1.737 39.803 38.000 0.111 0.000 1.383 165 I HN 0.503 nan 8.210 nan 0.000 0.425 166 E N 4.745 125.012 120.200 0.112 0.000 2.366 166 E HA 0.242 4.592 4.350 0.000 0.000 0.266 166 E C -0.632 176.033 176.600 0.108 0.000 1.015 166 E CA 0.256 56.720 56.400 0.106 0.000 0.906 166 E CB 0.871 30.617 29.700 0.077 0.000 0.979 166 E HN 0.486 nan 8.360 nan 0.000 0.443 167 C N 1.566 120.944 119.300 0.131 0.000 3.161 167 C HA 0.431 4.891 4.460 0.000 0.000 0.330 167 C C 0.941 175.984 174.990 0.088 0.000 1.396 167 C CA -0.846 58.228 59.018 0.094 0.000 1.536 167 C CB 1.487 29.271 27.740 0.074 0.000 1.978 167 C HN 0.807 nan 8.230 nan 0.000 0.454 168 S N 0.506 116.211 115.700 0.008 0.000 2.580 168 S HA -0.006 4.464 4.470 0.000 0.000 0.261 168 S C 1.119 175.543 174.600 -0.294 0.000 1.366 168 S CA 0.723 58.871 58.200 -0.086 0.000 0.996 168 S CB 0.244 63.408 63.200 -0.060 0.000 0.902 168 S HN 0.883 nan 8.310 nan 0.000 0.566 169 E N 1.125 120.999 120.200 -0.542 0.000 2.481 169 E HA 0.080 4.430 4.350 0.000 0.000 0.195 169 E C 1.610 178.059 176.600 -0.252 0.000 1.047 169 E CA 0.597 56.536 56.400 -0.768 0.000 0.867 169 E CB -0.748 28.501 29.700 -0.751 0.000 0.858 169 E HN 0.759 nan 8.360 nan 0.000 0.513 170 G N 1.376 110.105 108.800 -0.118 0.000 2.559 170 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 170 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 170 G C 1.478 176.407 174.900 0.049 0.000 1.126 170 G CA 0.238 45.358 45.100 0.033 0.000 0.778 170 G HN 0.218 nan 8.290 nan 0.000 0.543 171 V N 0.279 120.195 119.914 0.003 0.000 3.510 171 V HA 0.159 4.279 4.120 0.000 0.000 0.270 171 V C 2.068 178.197 176.094 0.058 0.000 1.201 171 V CA 0.850 63.175 62.300 0.043 0.000 1.166 171 V CB -0.077 31.777 31.823 0.052 0.000 0.825 171 V HN 0.391 nan 8.190 nan 0.000 0.484 172 L N -0.470 120.779 121.223 0.043 0.000 2.781 172 L HA 0.418 4.758 4.340 0.000 0.000 0.245 172 L C 0.567 177.478 176.870 0.068 0.000 1.118 172 L CA 0.212 55.090 54.840 0.065 0.000 0.918 172 L CB 0.559 42.667 42.059 0.081 0.000 1.246 172 L HN 0.269 nan 8.230 nan 0.000 0.526 173 I N -2.005 118.616 120.570 0.085 0.000 2.648 173 I HA 0.654 4.825 4.170 0.000 0.000 0.304 173 I C -1.226 174.990 176.117 0.164 0.000 1.009 173 I CA -0.680 60.690 61.300 0.117 0.000 1.114 173 I CB 1.940 40.007 38.000 0.112 0.000 1.293 173 I HN -0.037 nan 8.210 nan 0.000 0.449 174 D N 3.531 124.018 120.400 0.145 0.000 2.579 174 D HA 0.572 5.212 4.640 0.000 0.000 0.257 174 D C -0.734 175.642 176.300 0.127 0.000 1.176 174 D CA -0.743 53.325 54.000 0.113 0.000 0.914 174 D CB 1.669 42.504 40.800 0.059 0.000 1.431 174 D HN 0.357 nan 8.370 nan 0.000 0.454 175 I N -0.185 120.428 120.570 0.073 0.000 3.062 175 I HA 0.623 4.793 4.170 0.000 0.000 0.318 175 I C -0.151 175.987 176.117 0.035 0.000 1.026 175 I CA -0.060 61.283 61.300 0.072 0.000 1.096 175 I CB 1.229 39.245 38.000 0.027 0.000 1.348 175 I HN 0.652 nan 8.210 nan 0.000 0.543 176 D N 0.624 121.040 120.400 0.027 0.000 2.769 176 D HA 0.351 4.991 4.640 0.000 0.000 0.309 176 D C -1.227 175.076 176.300 0.005 0.000 1.315 176 D CA -0.471 53.536 54.000 0.011 0.000 0.780 176 D CB 1.830 42.642 40.800 0.019 0.000 1.312 176 D HN 0.351 nan 8.370 nan 0.000 0.437 177 K N 0.382 120.781 120.400 -0.002 0.000 2.352 177 K HA 0.545 4.865 4.320 0.000 0.000 0.240 177 K C -0.656 175.946 176.600 0.002 0.000 1.017 177 K CA -0.914 55.371 56.287 -0.004 0.000 0.851 177 K CB 1.675 34.165 32.500 -0.018 0.000 1.261 177 K HN 0.089 nan 8.250 nan 0.000 0.451 178 K N 2.605 123.006 120.400 0.001 0.000 2.323 178 K HA 0.175 4.495 4.320 0.000 0.000 0.259 178 K C -0.315 176.286 176.600 0.003 0.000 0.947 178 K CA -0.603 55.687 56.287 0.004 0.000 0.819 178 K CB 1.768 34.270 32.500 0.005 0.000 1.109 178 K HN 0.636 nan 8.250 nan 0.000 0.429 179 E N 2.328 122.531 120.200 0.006 0.000 2.232 179 E HA 0.561 4.912 4.350 0.000 0.000 0.265 179 E C -0.712 175.892 176.600 0.007 0.000 1.001 179 E CA -0.389 56.015 56.400 0.006 0.000 0.870 179 E CB 1.892 31.598 29.700 0.010 0.000 1.175 179 E HN 0.416 nan 8.360 nan 0.000 0.407 180 D N 0.000 120.404 120.400 0.007 0.000 6.856 180 D HA 0.000 4.640 4.640 0.000 0.000 0.175 180 D CA 0.000 54.004 54.000 0.007 0.000 0.868 180 D CB 0.000 40.803 40.800 0.005 0.000 0.688 180 D HN 0.000 nan 8.370 nan 0.000 0.683