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 2a58_1_B DATA FIRST_RESID 13 DATA SEQUENCE LKGPELRILI VHARYNLQAI EPLVKGAVET MIEKHDVKLE NIDIESVPGS DATA SEQUENCE WELPQGIRAS IARNTYDAVI GIGVLIKGST MHFEYISEAV VHGLMRVGLD DATA SEQUENCE SGVPVILGLL TVLNEEQALY RAGLNGGHNH GNDWGSAAVE MGLKAL 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.968 176.870 0.164 0.000 1.165 13 L CA 0.000 54.919 54.840 0.131 0.000 0.813 13 L CB 0.000 42.184 42.059 0.209 0.000 0.961 14 K N 2.094 122.557 120.400 0.104 0.000 2.324 14 K HA 0.760 5.080 4.320 0.000 0.000 0.253 14 K C 0.026 176.678 176.600 0.086 0.000 0.932 14 K CA -0.766 55.579 56.287 0.096 0.000 0.799 14 K CB 2.945 35.471 32.500 0.045 0.000 1.154 14 K HN 0.668 nan 8.250 nan 0.000 0.425 15 G N 2.876 111.731 108.800 0.093 0.000 4.713 15 G HA2 0.282 4.242 3.960 0.000 0.000 0.318 15 G HA3 0.282 4.242 3.960 0.000 0.000 0.318 15 G C -2.145 172.787 174.900 0.054 0.000 1.435 15 G CA -1.127 44.011 45.100 0.063 0.000 0.965 15 G HN 0.260 nan 8.290 nan 0.000 0.542 16 P HA -0.059 nan 4.420 nan 0.000 0.218 16 P C 1.348 178.666 177.300 0.031 0.000 1.149 16 P CA 1.085 64.206 63.100 0.036 0.000 0.817 16 P CB 0.512 32.229 31.700 0.028 0.000 0.785 17 E N -1.283 118.934 120.200 0.028 0.000 2.447 17 E HA 0.088 4.438 4.350 0.000 0.000 0.195 17 E C 0.356 176.972 176.600 0.026 0.000 1.028 17 E CA -0.246 56.167 56.400 0.022 0.000 0.876 17 E CB -0.076 29.634 29.700 0.016 0.000 0.885 17 E HN 0.246 nan 8.360 nan 0.000 0.500 18 L N 2.061 123.305 121.223 0.034 0.000 2.490 18 L HA 0.089 4.429 4.340 0.000 0.000 0.274 18 L C 0.520 177.423 176.870 0.055 0.000 1.201 18 L CA 0.395 55.260 54.840 0.042 0.000 0.869 18 L CB 0.319 42.403 42.059 0.041 0.000 1.123 18 L HN -0.064 nan 8.230 nan 0.000 0.484 19 R N 4.608 125.152 120.500 0.072 0.000 2.343 19 R HA 0.617 4.957 4.340 0.000 0.000 0.320 19 R C -0.883 175.540 176.300 0.205 0.000 0.956 19 R CA -0.588 55.583 56.100 0.118 0.000 0.836 19 R CB 1.601 31.940 30.300 0.065 0.000 1.151 19 R HN 0.533 nan 8.270 nan 0.000 0.450 20 I N 3.829 124.515 120.570 0.192 0.000 2.509 20 I HA 0.304 4.474 4.170 0.000 0.000 0.293 20 I C -0.850 175.279 176.117 0.021 0.000 1.020 20 I CA -1.181 60.190 61.300 0.117 0.000 1.088 20 I CB 2.113 40.143 38.000 0.051 0.000 1.267 20 I HN 0.277 nan 8.210 nan 0.000 0.430 21 L N 7.614 128.694 121.223 -0.238 0.000 2.317 21 L HA 0.636 4.976 4.340 0.000 0.000 0.281 21 L C -1.059 175.671 176.870 -0.234 0.000 1.024 21 L CA -0.081 54.472 54.840 -0.478 0.000 0.810 21 L CB 1.335 42.676 42.059 -1.196 0.000 1.240 21 L HN 0.404 nan 8.230 nan 0.000 0.427 22 I N 5.829 126.312 120.570 -0.144 0.000 2.468 22 I HA 0.360 4.530 4.170 0.000 0.000 0.284 22 I C -1.075 175.023 176.117 -0.030 0.000 1.038 22 I CA -0.689 60.582 61.300 -0.048 0.000 1.083 22 I CB 1.861 39.882 38.000 0.035 0.000 1.223 22 I HN 0.263 nan 8.210 nan 0.000 0.443 23 V N 5.954 125.834 119.914 -0.056 0.000 2.398 23 V HA 0.426 4.546 4.120 0.000 0.000 0.286 23 V C -0.540 175.550 176.094 -0.007 0.000 1.026 23 V CA -0.561 61.693 62.300 -0.077 0.000 0.868 23 V CB 1.310 33.068 31.823 -0.108 0.000 0.982 23 V HN 0.815 nan 8.190 nan 0.000 0.443 24 H N 2.586 121.650 119.070 -0.011 0.000 2.821 24 H HA 0.902 5.458 4.556 0.000 0.000 0.373 24 H C -0.237 175.111 175.328 0.034 0.000 1.165 24 H CA -0.301 55.755 56.048 0.013 0.000 1.154 24 H CB 1.540 31.321 29.762 0.032 0.000 1.765 24 H HN 0.753 nan 8.280 nan 0.000 0.549 25 A N 1.856 124.785 122.820 0.181 0.000 2.249 25 A HA 0.422 4.742 4.320 0.000 0.000 0.281 25 A C 0.901 178.644 177.584 0.264 0.000 1.127 25 A CA -0.690 51.450 52.037 0.171 0.000 0.833 25 A CB 0.478 19.607 19.000 0.215 0.000 1.140 25 A HN 0.904 nan 8.150 nan 0.000 0.502 26 R N -1.739 118.868 120.500 0.179 0.000 2.335 26 R HA 0.137 4.477 4.340 0.000 0.000 0.210 26 R C -0.795 175.508 176.300 0.005 0.000 0.892 26 R CA 0.003 56.154 56.100 0.084 0.000 1.048 26 R CB 0.118 30.390 30.300 -0.046 0.000 1.067 26 R HN 0.714 nan 8.270 nan 0.000 0.524 27 Y N 1.897 122.256 120.300 0.099 0.000 2.411 27 Y HA 0.054 4.604 4.550 -0.000 0.000 0.333 27 Y C 0.745 176.695 175.900 0.083 0.000 1.186 27 Y CA -0.125 58.026 58.100 0.084 0.000 1.381 27 Y CB 0.452 38.965 38.460 0.088 0.000 1.273 27 Y HN 0.101 nan 8.280 nan 0.000 0.546 28 N N 1.993 120.810 118.700 0.195 0.000 2.746 28 N HA -0.221 4.519 4.740 0.000 0.000 0.250 28 N C 0.502 176.068 175.510 0.093 0.000 1.055 28 N CA 0.217 53.348 53.050 0.134 0.000 0.699 28 N CB -0.865 37.711 38.487 0.148 0.000 0.919 28 N HN 0.629 nan 8.380 nan 0.000 0.548 29 L N 1.024 122.285 121.223 0.063 0.000 2.353 29 L HA -0.159 4.181 4.340 0.000 0.000 0.220 29 L C 2.436 179.318 176.870 0.020 0.000 1.133 29 L CA 1.802 56.663 54.840 0.035 0.000 0.798 29 L CB -0.047 42.023 42.059 0.018 0.000 0.922 29 L HN 0.341 nan 8.230 nan 0.000 0.445 30 Q N -1.565 118.253 119.800 0.030 0.000 2.167 30 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 30 Q C 2.145 178.158 176.000 0.021 0.000 0.970 30 Q CA 1.423 57.239 55.803 0.022 0.000 0.855 30 Q CB -0.270 28.485 28.738 0.028 0.000 0.911 30 Q HN 0.589 nan 8.270 nan 0.000 0.438 31 A N 0.591 123.433 122.820 0.037 0.000 1.997 31 A HA 0.070 4.390 4.320 0.000 0.000 0.212 31 A C 1.996 179.602 177.584 0.036 0.000 1.178 31 A CA 0.123 52.184 52.037 0.040 0.000 0.698 31 A CB -0.147 18.891 19.000 0.063 0.000 0.842 31 A HN 0.202 nan 8.150 nan 0.000 0.458 32 I N -0.082 120.511 120.570 0.038 0.000 2.252 32 I HA -0.235 3.935 4.170 0.000 0.000 0.245 32 I C 2.448 178.531 176.117 -0.057 0.000 1.102 32 I CA 1.372 62.681 61.300 0.016 0.000 1.385 32 I CB -0.366 37.649 38.000 0.024 0.000 1.064 32 I HN 0.432 nan 8.210 nan 0.000 0.414 33 E N 0.749 120.908 120.200 -0.069 0.000 2.038 33 E HA -0.224 4.126 4.350 0.000 0.000 0.195 33 E C -0.466 176.098 176.600 -0.061 0.000 1.000 33 E CA 1.497 57.844 56.400 -0.087 0.000 0.803 33 E CB -1.191 28.475 29.700 -0.058 0.000 0.750 33 E HN 0.426 nan 8.360 nan 0.000 0.448 34 P HA -0.169 nan 4.420 nan 0.000 0.216 34 P C 1.325 178.587 177.300 -0.062 0.000 1.150 34 P CA 0.914 63.984 63.100 -0.051 0.000 0.843 34 P CB 0.070 31.742 31.700 -0.047 0.000 0.787 35 L N -0.913 120.286 121.223 -0.040 0.000 1.994 35 L HA -0.136 4.204 4.340 0.000 0.000 0.208 35 L C 2.420 179.301 176.870 0.018 0.000 1.071 35 L CA 1.770 56.600 54.840 -0.017 0.000 0.745 35 L CB -1.549 40.580 42.059 0.117 0.000 0.892 35 L HN -0.138 nan 8.230 nan 0.000 0.431 36 V N -0.869 119.047 119.914 0.005 0.000 2.295 36 V HA -0.297 3.823 4.120 0.000 0.000 0.246 36 V C 2.589 178.680 176.094 -0.006 0.000 1.049 36 V CA 1.540 63.841 62.300 0.001 0.000 1.024 36 V CB -0.535 31.232 31.823 -0.093 0.000 0.648 36 V HN 0.318 nan 8.190 nan 0.000 0.447 37 K N 0.951 121.333 120.400 -0.031 0.000 2.001 37 K HA -0.164 4.156 4.320 0.000 0.000 0.214 37 K C 2.158 178.742 176.600 -0.027 0.000 1.050 37 K CA 1.882 58.153 56.287 -0.027 0.000 0.934 37 K CB -1.356 31.122 32.500 -0.037 0.000 0.718 37 K HN 0.475 nan 8.250 nan 0.000 0.443 38 G N -0.208 108.559 108.800 -0.054 0.000 2.442 38 G HA2 -0.275 3.685 3.960 0.000 0.000 0.219 38 G HA3 -0.275 3.685 3.960 0.000 0.000 0.219 38 G C 1.584 176.458 174.900 -0.044 0.000 1.141 38 G CA 1.258 46.313 45.100 -0.074 0.000 0.763 38 G HN 0.428 nan 8.290 nan 0.000 0.554 39 A N 0.085 122.897 122.820 -0.012 0.000 1.858 39 A HA 0.079 4.399 4.320 0.000 0.000 0.216 39 A C 2.636 180.244 177.584 0.040 0.000 1.190 39 A CA 1.936 53.996 52.037 0.039 0.000 0.617 39 A CB -0.752 18.315 19.000 0.112 0.000 0.827 39 A HN 0.259 nan 8.150 nan 0.000 0.443 40 V N -0.209 119.726 119.914 0.034 0.000 2.237 40 V HA -0.278 3.842 4.120 0.000 0.000 0.245 40 V C 2.515 178.630 176.094 0.034 0.000 1.046 40 V CA 2.496 64.817 62.300 0.035 0.000 1.007 40 V CB -0.944 30.896 31.823 0.028 0.000 0.638 40 V HN 0.652 nan 8.190 nan 0.000 0.445 41 E N 0.259 120.471 120.200 0.019 0.000 2.086 41 E HA -0.252 4.098 4.350 0.000 0.000 0.205 41 E C 2.292 178.913 176.600 0.035 0.000 1.027 41 E CA 2.457 58.867 56.400 0.017 0.000 0.830 41 E CB -0.571 29.128 29.700 -0.002 0.000 0.751 41 E HN 0.624 nan 8.360 nan 0.000 0.456 42 T N 0.181 114.760 114.554 0.042 0.000 2.720 42 T HA -0.194 4.156 4.350 0.000 0.000 0.268 42 T C 1.865 176.671 174.700 0.176 0.000 1.037 42 T CA 1.708 63.861 62.100 0.088 0.000 1.144 42 T CB -0.210 68.706 68.868 0.080 0.000 0.864 42 T HN 0.177 nan 8.240 nan 0.000 0.444 43 M N 0.235 119.917 119.600 0.136 0.000 2.086 43 M HA -0.043 4.437 4.480 0.000 0.000 0.261 43 M C 2.209 178.596 176.300 0.145 0.000 1.067 43 M CA 1.404 56.797 55.300 0.156 0.000 1.116 43 M CB -0.487 32.154 32.600 0.068 0.000 1.348 43 M HN 0.175 nan 8.290 nan 0.000 0.407 44 I N 0.648 121.270 120.570 0.086 0.000 2.090 44 I HA -0.256 3.914 4.170 0.000 0.000 0.236 44 I C 2.059 178.204 176.117 0.047 0.000 1.064 44 I CA 1.938 63.274 61.300 0.060 0.000 1.324 44 I CB -1.483 36.541 38.000 0.039 0.000 1.044 44 I HN 0.380 nan 8.210 nan 0.000 0.399 45 E N 0.343 120.564 120.200 0.035 0.000 2.338 45 E HA -0.149 4.201 4.350 0.000 0.000 0.197 45 E C 1.725 178.310 176.600 -0.025 0.000 1.007 45 E CA 0.656 57.060 56.400 0.007 0.000 0.849 45 E CB 0.158 29.859 29.700 0.002 0.000 0.774 45 E HN 0.383 nan 8.360 nan 0.000 0.506 46 K N -0.519 119.861 120.400 -0.034 0.000 2.435 46 K HA 0.120 4.440 4.320 0.000 0.000 0.199 46 K C 0.560 176.894 176.600 -0.442 0.000 1.153 46 K CA 0.530 56.684 56.287 -0.222 0.000 0.974 46 K CB 0.613 32.949 32.500 -0.273 0.000 0.997 46 K HN 0.173 nan 8.250 nan 0.000 0.547 47 H N 0.538 119.615 119.070 0.011 0.000 2.785 47 H HA 0.160 4.716 4.556 -0.000 0.000 0.268 47 H C -0.834 174.503 175.328 0.014 0.000 1.153 47 H CA -0.401 55.655 56.048 0.014 0.000 1.111 47 H CB 0.555 30.328 29.762 0.019 0.000 1.633 47 H HN -0.001 nan 8.280 nan 0.000 0.576 48 D N 0.225 120.671 120.400 0.077 0.000 2.772 48 D HA -0.150 4.490 4.640 0.000 0.000 0.233 48 D C -0.450 175.889 176.300 0.065 0.000 1.143 48 D CA 0.427 54.459 54.000 0.054 0.000 0.700 48 D CB -1.664 39.157 40.800 0.036 0.000 1.076 48 D HN 0.186 nan 8.370 nan 0.000 0.430 49 V N 0.203 120.166 119.914 0.081 0.000 2.583 49 V HA 0.078 4.198 4.120 0.000 0.000 0.287 49 V C 1.124 177.248 176.094 0.051 0.000 1.051 49 V CA -0.198 62.142 62.300 0.067 0.000 1.010 49 V CB 1.403 33.269 31.823 0.071 0.000 0.988 49 V HN -0.013 nan 8.190 nan 0.000 0.478 50 K N 3.826 124.253 120.400 0.044 0.000 2.297 50 K HA 0.277 4.597 4.320 0.000 0.000 0.286 50 K C 1.012 177.635 176.600 0.039 0.000 1.053 50 K CA -0.333 55.976 56.287 0.037 0.000 0.940 50 K CB 1.129 33.648 32.500 0.031 0.000 1.019 50 K HN 0.567 nan 8.250 nan 0.000 0.475 51 L N 2.864 124.108 121.223 0.035 0.000 2.089 51 L HA -0.310 4.030 4.340 0.000 0.000 0.213 51 L C 1.308 178.201 176.870 0.039 0.000 1.079 51 L CA 1.818 56.679 54.840 0.036 0.000 0.758 51 L CB 0.014 42.091 42.059 0.029 0.000 0.891 51 L HN 0.683 nan 8.230 nan 0.000 0.433 52 E N -0.624 119.597 120.200 0.035 0.000 2.268 52 E HA -0.159 4.191 4.350 0.000 0.000 0.195 52 E C 1.104 177.731 176.600 0.045 0.000 0.995 52 E CA 1.011 57.432 56.400 0.036 0.000 0.836 52 E CB -0.312 29.404 29.700 0.027 0.000 0.763 52 E HN 0.592 nan 8.360 nan 0.000 0.491 53 N N 0.347 119.077 118.700 0.049 0.000 2.322 53 N HA 0.175 4.915 4.740 0.000 0.000 0.216 53 N C -0.688 174.877 175.510 0.091 0.000 1.144 53 N CA -0.052 53.036 53.050 0.064 0.000 0.830 53 N CB 0.363 38.882 38.487 0.053 0.000 1.034 53 N HN 0.078 nan 8.380 nan 0.000 0.484 54 I N 0.797 121.418 120.570 0.085 0.000 2.448 54 I HA 0.199 4.369 4.170 0.000 0.000 0.281 54 I C -1.059 175.110 176.117 0.087 0.000 1.027 54 I CA -0.817 60.534 61.300 0.084 0.000 1.111 54 I CB 1.382 39.418 38.000 0.060 0.000 1.236 54 I HN -0.122 nan 8.210 nan 0.000 0.452 55 D N 7.325 127.790 120.400 0.109 0.000 2.210 55 D HA 0.536 5.176 4.640 0.000 0.000 0.249 55 D C -0.185 176.134 176.300 0.031 0.000 1.062 55 D CA 0.084 54.140 54.000 0.093 0.000 0.891 55 D CB 2.212 43.116 40.800 0.174 0.000 1.186 55 D HN 0.302 nan 8.370 nan 0.000 0.432 56 I N 2.530 123.125 120.570 0.042 0.000 2.493 56 I HA 0.127 4.297 4.170 0.000 0.000 0.279 56 I C 0.132 176.265 176.117 0.025 0.000 1.045 56 I CA -0.700 60.630 61.300 0.050 0.000 1.106 56 I CB 1.058 39.116 38.000 0.097 0.000 1.216 56 I HN 0.056 nan 8.210 nan 0.000 0.459 57 E N 4.179 124.359 120.200 -0.033 0.000 2.254 57 E HA 0.679 5.029 4.350 0.000 0.000 0.258 57 E C -0.368 176.097 176.600 -0.225 0.000 1.033 57 E CA -0.572 55.778 56.400 -0.083 0.000 0.893 57 E CB 2.161 31.815 29.700 -0.077 0.000 1.204 57 E HN 0.532 nan 8.360 nan 0.000 0.425 58 S N -1.203 114.342 115.700 -0.258 0.000 2.579 58 S HA 0.673 5.143 4.470 0.000 0.000 0.272 58 S C -0.644 173.833 174.600 -0.205 0.000 1.141 58 S CA -0.692 57.244 58.200 -0.439 0.000 0.843 58 S CB 1.228 64.101 63.200 -0.545 0.000 1.122 58 S HN 0.465 nan 8.310 nan 0.000 0.468 59 V N -1.590 118.230 119.914 -0.158 0.000 3.102 59 V HA 0.703 4.823 4.120 0.000 0.000 0.312 59 V C -2.525 173.580 176.094 0.018 0.000 1.135 59 V CA -2.351 59.924 62.300 -0.041 0.000 1.022 59 V CB 0.831 32.646 31.823 -0.013 0.000 1.056 59 V HN 0.625 nan 8.190 nan 0.000 0.436 60 P HA 0.104 nan 4.420 nan 0.000 0.213 60 P C 0.630 178.118 177.300 0.313 0.000 1.170 60 P CA 2.231 65.410 63.100 0.132 0.000 0.902 60 P CB -0.005 31.798 31.700 0.172 0.000 0.789 61 G N -3.087 105.927 108.800 0.356 0.000 2.766 61 G HA2 0.331 4.291 3.960 0.000 0.000 0.288 61 G HA3 0.331 4.291 3.960 0.000 0.000 0.288 61 G C 0.586 175.623 174.900 0.228 0.000 1.408 61 G CA -0.113 45.227 45.100 0.401 0.000 0.852 61 G HN -0.167 nan 8.290 nan 0.000 0.487 62 S N -0.629 115.179 115.700 0.181 0.000 2.400 62 S HA -0.135 4.335 4.470 0.000 0.000 0.232 62 S C 1.577 176.245 174.600 0.114 0.000 1.025 62 S CA 1.406 59.674 58.200 0.113 0.000 0.993 62 S CB -0.285 62.965 63.200 0.083 0.000 0.808 62 S HN 0.584 nan 8.310 nan 0.000 0.478 63 W N 2.350 123.652 121.300 0.004 0.000 2.363 63 W HA -0.146 4.514 4.660 -0.000 0.000 0.296 63 W C 0.932 177.453 176.519 0.003 0.000 1.212 63 W CA 1.387 58.730 57.345 -0.004 0.000 1.260 63 W CB -0.152 29.314 29.460 0.010 0.000 1.131 63 W HN 0.297 nan 8.180 nan 0.000 0.530 64 E N 0.529 120.771 120.200 0.070 0.000 2.502 64 E HA -0.106 4.244 4.350 0.000 0.000 0.194 64 E C 1.821 178.363 176.600 -0.097 0.000 1.062 64 E CA 0.192 56.574 56.400 -0.031 0.000 0.867 64 E CB -0.520 29.228 29.700 0.081 0.000 0.888 64 E HN 0.066 nan 8.360 nan 0.000 0.510 65 L N 0.938 122.101 121.223 -0.099 0.000 1.990 65 L HA -0.134 4.206 4.340 0.000 0.000 0.213 65 L C -0.777 176.006 176.870 -0.146 0.000 1.072 65 L CA 2.020 56.797 54.840 -0.106 0.000 0.755 65 L CB -1.468 40.535 42.059 -0.092 0.000 0.889 65 L HN 0.129 nan 8.230 nan 0.000 0.432 66 P HA -0.188 nan 4.420 nan 0.000 0.215 66 P C 1.642 178.847 177.300 -0.159 0.000 1.157 66 P CA 1.416 64.399 63.100 -0.194 0.000 0.868 66 P CB -0.036 31.509 31.700 -0.258 0.000 0.788 67 Q N -1.149 118.546 119.800 -0.175 0.000 2.123 67 Q HA -0.046 4.294 4.340 0.000 0.000 0.199 67 Q C 2.411 178.365 176.000 -0.077 0.000 0.966 67 Q CA 1.534 57.269 55.803 -0.113 0.000 0.845 67 Q CB -1.001 27.677 28.738 -0.101 0.000 0.907 67 Q HN 0.272 nan 8.270 nan 0.000 0.439 68 G N 1.505 110.257 108.800 -0.079 0.000 2.440 68 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 68 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 68 G C 1.461 176.321 174.900 -0.067 0.000 1.154 68 G CA 0.654 45.717 45.100 -0.062 0.000 0.767 68 G HN 0.212 nan 8.290 nan 0.000 0.552 69 I N -0.027 120.492 120.570 -0.086 0.000 2.202 69 I HA -0.115 4.055 4.170 0.000 0.000 0.242 69 I C 2.829 178.911 176.117 -0.058 0.000 1.091 69 I CA 1.138 62.384 61.300 -0.089 0.000 1.368 69 I CB -0.285 37.651 38.000 -0.106 0.000 1.058 69 I HN 0.120 nan 8.210 nan 0.000 0.410 70 R N 1.318 121.784 120.500 -0.057 0.000 2.091 70 R HA -0.211 4.129 4.340 0.000 0.000 0.238 70 R C 2.337 178.629 176.300 -0.013 0.000 1.136 70 R CA 1.722 57.800 56.100 -0.036 0.000 0.959 70 R CB -0.234 30.038 30.300 -0.047 0.000 0.856 70 R HN 0.372 nan 8.270 nan 0.000 0.437 71 A N 0.141 122.952 122.820 -0.015 0.000 1.858 71 A HA -0.133 4.187 4.320 0.000 0.000 0.216 71 A C 2.231 179.832 177.584 0.027 0.000 1.190 71 A CA 1.915 53.953 52.037 0.002 0.000 0.617 71 A CB -0.677 18.321 19.000 -0.003 0.000 0.827 71 A HN 0.437 nan 8.150 nan 0.000 0.443 72 S N 0.038 115.757 115.700 0.032 0.000 2.370 72 S HA -0.126 4.344 4.470 0.000 0.000 0.226 72 S C 1.771 176.481 174.600 0.184 0.000 1.033 72 S CA 1.396 59.654 58.200 0.097 0.000 1.011 72 S CB -0.394 62.832 63.200 0.044 0.000 0.852 72 S HN 0.457 nan 8.310 nan 0.000 0.457 73 I N 1.896 122.543 120.570 0.127 0.000 2.335 73 I HA -0.156 4.014 4.170 0.000 0.000 0.251 73 I C 2.536 178.708 176.117 0.092 0.000 1.129 73 I CA 1.044 62.435 61.300 0.152 0.000 1.402 73 I CB -1.677 36.366 38.000 0.071 0.000 1.069 73 I HN 0.238 nan 8.210 nan 0.000 0.424 74 A N 0.630 123.483 122.820 0.056 0.000 1.929 74 A HA -0.107 4.213 4.320 0.000 0.000 0.216 74 A C 2.408 180.005 177.584 0.022 0.000 1.176 74 A CA 0.684 52.738 52.037 0.028 0.000 0.628 74 A CB -0.173 18.837 19.000 0.017 0.000 0.816 74 A HN 0.238 nan 8.150 nan 0.000 0.444 75 R N 0.549 121.072 120.500 0.038 0.000 2.082 75 R HA 0.022 4.362 4.340 0.000 0.000 0.218 75 R C 0.165 176.454 176.300 -0.018 0.000 1.171 75 R CA 0.850 56.962 56.100 0.020 0.000 0.914 75 R CB -1.070 29.255 30.300 0.042 0.000 0.806 75 R HN 0.506 nan 8.270 nan 0.000 0.453 76 N N 0.563 119.238 118.700 -0.042 0.000 2.476 76 N HA 0.144 4.884 4.740 0.000 0.000 0.287 76 N C -0.382 174.932 175.510 -0.327 0.000 1.262 76 N CA -0.013 52.901 53.050 -0.227 0.000 0.980 76 N CB 0.454 38.706 38.487 -0.391 0.000 1.163 76 N HN 0.015 nan 8.380 nan 0.000 0.592 77 T N 0.702 114.966 114.554 -0.484 0.000 2.807 77 T HA 0.532 4.882 4.350 0.000 0.000 0.279 77 T C -1.007 173.377 174.700 -0.527 0.000 0.993 77 T CA -0.272 61.621 62.100 -0.345 0.000 0.970 77 T CB 0.192 68.955 68.868 -0.175 0.000 0.950 77 T HN 0.236 nan 8.240 nan 0.000 0.441 78 Y N 0.312 120.607 120.300 -0.008 0.000 2.576 78 Y HA 0.388 4.938 4.550 0.000 0.000 0.346 78 Y C 1.100 176.994 175.900 -0.009 0.000 1.018 78 Y CA -1.192 56.904 58.100 -0.007 0.000 1.050 78 Y CB 1.495 39.950 38.460 -0.009 0.000 1.280 78 Y HN 0.572 nan 8.280 nan 0.000 0.474 79 D N 0.635 121.133 120.400 0.164 0.000 2.327 79 D HA 0.320 4.960 4.640 0.000 0.000 0.205 79 D C 0.043 176.382 176.300 0.066 0.000 0.989 79 D CA 0.751 54.801 54.000 0.083 0.000 0.873 79 D CB 0.733 41.567 40.800 0.056 0.000 0.955 79 D HN 0.477 nan 8.370 nan 0.000 0.515 80 A N 0.431 123.295 122.820 0.075 0.000 2.608 80 A HA 0.535 4.855 4.320 0.000 0.000 0.292 80 A C -1.610 175.960 177.584 -0.024 0.000 1.066 80 A CA -0.614 51.435 52.037 0.019 0.000 0.676 80 A CB 2.107 21.110 19.000 0.004 0.000 1.277 80 A HN -0.034 nan 8.150 nan 0.000 0.413 81 V N 1.264 121.139 119.914 -0.065 0.000 2.971 81 V HA 0.815 4.935 4.120 0.000 0.000 0.309 81 V C -1.643 174.388 176.094 -0.105 0.000 1.130 81 V CA -0.747 61.477 62.300 -0.127 0.000 0.964 81 V CB 1.760 33.479 31.823 -0.172 0.000 1.029 81 V HN 0.823 nan 8.190 nan 0.000 0.427 82 I N 5.282 125.790 120.570 -0.103 0.000 2.418 82 I HA 0.606 4.776 4.170 0.000 0.000 0.287 82 I C 0.626 176.673 176.117 -0.117 0.000 1.008 82 I CA -0.580 60.660 61.300 -0.100 0.000 1.104 82 I CB 1.868 39.855 38.000 -0.022 0.000 1.264 82 I HN 0.812 nan 8.210 nan 0.000 0.438 83 G N 7.507 116.202 108.800 -0.175 0.000 2.329 83 G HA2 0.700 4.660 3.960 0.000 0.000 0.309 83 G HA3 0.700 4.660 3.960 0.000 0.000 0.309 83 G C -0.629 174.157 174.900 -0.190 0.000 1.110 83 G CA -0.315 44.691 45.100 -0.155 0.000 0.923 83 G HN 0.493 nan 8.290 nan 0.000 0.430 84 I N 1.892 122.419 120.570 -0.072 0.000 2.465 84 I HA 0.748 4.918 4.170 0.000 0.000 0.291 84 I C 0.470 176.619 176.117 0.054 0.000 1.014 84 I CA -0.592 60.690 61.300 -0.029 0.000 1.093 84 I CB 2.404 40.473 38.000 0.115 0.000 1.267 84 I HN 0.656 nan 8.210 nan 0.000 0.431 85 G N 4.004 112.831 108.800 0.045 0.000 2.547 85 G HA2 0.506 4.466 3.960 0.000 0.000 0.291 85 G HA3 0.506 4.466 3.960 0.000 0.000 0.291 85 G C -2.022 172.939 174.900 0.102 0.000 1.471 85 G CA -0.543 44.615 45.100 0.096 0.000 0.798 85 G HN 0.528 nan 8.290 nan 0.000 0.504 86 V N 0.285 120.279 119.914 0.133 0.000 2.577 86 V HA 0.857 4.977 4.120 0.000 0.000 0.303 86 V C -1.106 175.078 176.094 0.151 0.000 1.042 86 V CA -0.880 61.503 62.300 0.138 0.000 0.872 86 V CB 1.192 33.099 31.823 0.140 0.000 0.998 86 V HN 0.728 nan 8.190 nan 0.000 0.423 87 L N 6.865 128.195 121.223 0.179 0.000 2.322 87 L HA 0.650 4.990 4.340 0.000 0.000 0.281 87 L C -0.502 176.589 176.870 0.368 0.000 1.014 87 L CA -0.514 54.481 54.840 0.259 0.000 0.815 87 L CB 1.916 44.096 42.059 0.201 0.000 1.247 87 L HN 0.576 nan 8.230 nan 0.000 0.421 88 I N 3.369 124.093 120.570 0.256 0.000 2.433 88 I HA 0.306 4.476 4.170 0.000 0.000 0.292 88 I C 0.072 176.059 176.117 -0.217 0.000 1.001 88 I CA -1.056 60.249 61.300 0.010 0.000 1.119 88 I CB 1.791 39.795 38.000 0.007 0.000 1.289 88 I HN 0.447 nan 8.210 nan 0.000 0.438 89 K N 3.954 123.854 120.400 -0.833 0.000 2.511 89 K HA 0.175 4.495 4.320 0.000 0.000 0.280 89 K C 0.058 176.490 176.600 -0.280 0.000 1.008 89 K CA 0.288 56.040 56.287 -0.893 0.000 1.050 89 K CB 0.716 32.695 32.500 -0.867 0.000 0.889 89 K HN 0.899 nan 8.250 nan 0.000 0.484 90 G N 1.346 110.085 108.800 -0.101 0.000 3.119 90 G HA2 0.208 4.168 3.960 0.000 0.000 0.206 90 G HA3 0.208 4.168 3.960 0.000 0.000 0.206 90 G C 0.539 175.426 174.900 -0.022 0.000 1.313 90 G CA -0.385 44.696 45.100 -0.031 0.000 1.010 90 G HN 0.523 nan 8.290 nan 0.000 0.578 91 S N -0.736 114.961 115.700 -0.005 0.000 2.436 91 S HA 0.046 4.516 4.470 0.000 0.000 0.228 91 S C 1.603 176.212 174.600 0.016 0.000 1.014 91 S CA 1.289 59.487 58.200 -0.003 0.000 0.950 91 S CB -0.264 62.933 63.200 -0.005 0.000 0.784 91 S HN 0.955 nan 8.310 nan 0.000 0.504 92 T N -0.830 113.749 114.554 0.041 0.000 2.888 92 T HA 0.385 4.735 4.350 0.000 0.000 0.283 92 T C 0.923 175.677 174.700 0.090 0.000 1.013 92 T CA -0.687 61.452 62.100 0.066 0.000 0.938 92 T CB 0.402 69.316 68.868 0.076 0.000 1.298 92 T HN -0.129 nan 8.240 nan 0.000 0.580 93 M N -0.007 119.656 119.600 0.105 0.000 2.561 93 M HA 0.095 4.575 4.480 0.000 0.000 0.238 93 M C 1.741 178.071 176.300 0.049 0.000 1.131 93 M CA 0.607 55.926 55.300 0.033 0.000 1.046 93 M CB -1.707 30.934 32.600 0.068 0.000 1.532 93 M HN 0.916 nan 8.290 nan 0.000 0.497 94 H N 0.803 119.917 119.070 0.074 0.000 2.289 94 H HA -0.276 4.280 4.556 -0.000 0.000 0.294 94 H C 1.750 177.114 175.328 0.060 0.000 1.095 94 H CA 2.810 58.908 56.048 0.083 0.000 1.256 94 H CB -0.389 29.405 29.762 0.053 0.000 1.359 94 H HN 0.311 nan 8.280 nan 0.000 0.487 95 F N 1.446 121.375 119.950 -0.034 0.000 2.063 95 F HA -0.261 4.266 4.527 -0.000 0.000 0.298 95 F C 2.196 177.892 175.800 -0.173 0.000 1.109 95 F CA 2.292 60.233 58.000 -0.099 0.000 1.212 95 F CB -0.454 38.524 39.000 -0.037 0.000 0.973 95 F HN 0.275 nan 8.300 nan 0.000 0.480 96 E N -0.568 119.483 120.200 -0.248 0.000 2.058 96 E HA -0.230 4.120 4.350 0.000 0.000 0.194 96 E C 2.025 178.350 176.600 -0.459 0.000 0.997 96 E CA 2.177 58.310 56.400 -0.446 0.000 0.801 96 E CB -0.692 28.737 29.700 -0.452 0.000 0.746 96 E HN 0.567 nan 8.360 nan 0.000 0.450 97 Y N -0.017 120.190 120.300 -0.155 0.000 2.263 97 Y HA -0.106 4.444 4.550 0.000 0.000 0.292 97 Y C 2.056 177.865 175.900 -0.153 0.000 1.130 97 Y CA 0.403 58.424 58.100 -0.132 0.000 1.179 97 Y CB -0.335 38.069 38.460 -0.093 0.000 0.998 97 Y HN 0.061 nan 8.280 nan 0.000 0.532 98 I N -0.877 119.608 120.570 -0.141 0.000 2.252 98 I HA -0.231 3.939 4.170 0.000 0.000 0.245 98 I C 2.301 178.350 176.117 -0.112 0.000 1.102 98 I CA 1.129 62.369 61.300 -0.101 0.000 1.385 98 I CB -1.616 36.193 38.000 -0.317 0.000 1.064 98 I HN 0.093 nan 8.210 nan 0.000 0.414 99 S N 0.442 115.959 115.700 -0.306 0.000 2.353 99 S HA -0.261 4.209 4.470 0.000 0.000 0.222 99 S C 1.978 176.475 174.600 -0.173 0.000 1.035 99 S CA 1.771 59.776 58.200 -0.325 0.000 1.025 99 S CB -0.306 62.518 63.200 -0.627 0.000 0.902 99 S HN 0.524 nan 8.310 nan 0.000 0.440 100 E N 1.009 121.126 120.200 -0.138 0.000 2.077 100 E HA -0.157 4.193 4.350 0.000 0.000 0.193 100 E C 2.137 178.737 176.600 0.000 0.000 0.989 100 E CA 1.054 57.424 56.400 -0.050 0.000 0.800 100 E CB -0.261 29.429 29.700 -0.017 0.000 0.746 100 E HN 0.470 nan 8.360 nan 0.000 0.452 101 A N 0.470 123.303 122.820 0.020 0.000 1.873 101 A HA -0.118 4.202 4.320 0.000 0.000 0.215 101 A C 2.412 179.982 177.584 -0.023 0.000 1.186 101 A CA 1.421 53.476 52.037 0.029 0.000 0.616 101 A CB -0.656 18.441 19.000 0.161 0.000 0.823 101 A HN 0.228 nan 8.150 nan 0.000 0.442 102 V N -0.323 119.562 119.914 -0.049 0.000 2.343 102 V HA -0.222 3.898 4.120 0.000 0.000 0.247 102 V C 2.583 178.624 176.094 -0.088 0.000 1.051 102 V CA 1.975 64.208 62.300 -0.112 0.000 1.036 102 V CB -0.747 31.025 31.823 -0.086 0.000 0.654 102 V HN 0.368 nan 8.190 nan 0.000 0.451 103 V N 0.023 119.900 119.914 -0.061 0.000 2.343 103 V HA -0.288 3.832 4.120 0.000 0.000 0.247 103 V C 2.497 178.571 176.094 -0.033 0.000 1.051 103 V CA 2.380 64.644 62.300 -0.060 0.000 1.036 103 V CB -0.958 30.833 31.823 -0.052 0.000 0.654 103 V HN 0.703 nan 8.190 nan 0.000 0.451 104 H N 0.819 119.838 119.070 -0.085 0.000 2.387 104 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 104 H C 2.247 177.520 175.328 -0.091 0.000 1.090 104 H CA 1.942 57.946 56.048 -0.073 0.000 1.332 104 H CB -0.284 29.446 29.762 -0.054 0.000 1.386 104 H HN 0.416 nan 8.280 nan 0.000 0.516 105 G N 0.857 109.685 108.800 0.047 0.000 2.408 105 G HA2 -0.135 3.825 3.960 0.000 0.000 0.217 105 G HA3 -0.135 3.825 3.960 0.000 0.000 0.217 105 G C 2.090 176.915 174.900 -0.125 0.000 1.150 105 G CA 0.513 45.586 45.100 -0.045 0.000 0.776 105 G HN 0.376 nan 8.290 nan 0.000 0.542 106 L N -0.429 120.714 121.223 -0.133 0.000 2.093 106 L HA -0.003 4.337 4.340 0.000 0.000 0.208 106 L C 2.778 179.564 176.870 -0.139 0.000 1.085 106 L CA 1.191 55.949 54.840 -0.137 0.000 0.755 106 L CB -0.309 41.666 42.059 -0.140 0.000 0.904 106 L HN 0.272 nan 8.230 nan 0.000 0.435 107 M N 0.097 119.602 119.600 -0.159 0.000 2.117 107 M HA -0.212 4.268 4.480 0.000 0.000 0.262 107 M C 2.347 178.538 176.300 -0.182 0.000 1.065 107 M CA 1.748 56.946 55.300 -0.170 0.000 1.114 107 M CB -0.441 32.035 32.600 -0.205 0.000 1.361 107 M HN 0.021 nan 8.290 nan 0.000 0.408 108 R N -0.633 119.733 120.500 -0.224 0.000 2.066 108 R HA -0.103 4.237 4.340 0.000 0.000 0.232 108 R C 1.868 178.102 176.300 -0.111 0.000 1.131 108 R CA 1.964 57.957 56.100 -0.179 0.000 0.955 108 R CB -0.590 29.614 30.300 -0.160 0.000 0.851 108 R HN 0.355 nan 8.270 nan 0.000 0.432 109 V N 0.814 120.665 119.914 -0.104 0.000 2.324 109 V HA -0.217 3.903 4.120 0.000 0.000 0.250 109 V C 2.427 178.479 176.094 -0.070 0.000 1.060 109 V CA 2.141 64.392 62.300 -0.081 0.000 1.042 109 V CB -0.982 30.788 31.823 -0.088 0.000 0.650 109 V HN 0.709 nan 8.190 nan 0.000 0.450 110 G N -0.448 108.304 108.800 -0.081 0.000 2.433 110 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 110 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 110 G C 1.562 176.429 174.900 -0.056 0.000 1.186 110 G CA 0.925 45.985 45.100 -0.066 0.000 0.779 110 G HN 0.470 nan 8.290 nan 0.000 0.543 111 L N 0.340 121.523 121.223 -0.067 0.000 2.141 111 L HA -0.027 4.313 4.340 0.000 0.000 0.209 111 L C 2.423 179.267 176.870 -0.044 0.000 1.094 111 L CA 0.908 55.715 54.840 -0.055 0.000 0.763 111 L CB -0.306 41.712 42.059 -0.067 0.000 0.908 111 L HN 0.100 nan 8.230 nan 0.000 0.437 112 D N -0.488 119.884 120.400 -0.046 0.000 2.123 112 D HA -0.136 4.504 4.640 0.000 0.000 0.200 112 D C 2.400 178.685 176.300 -0.025 0.000 0.976 112 D CA 1.716 55.696 54.000 -0.034 0.000 0.831 112 D CB -0.002 40.777 40.800 -0.035 0.000 0.974 112 D HN 0.299 nan 8.370 nan 0.000 0.469 113 S N -1.234 114.451 115.700 -0.025 0.000 2.446 113 S HA 0.195 4.665 4.470 0.000 0.000 0.225 113 S C 1.879 176.473 174.600 -0.010 0.000 1.016 113 S CA 1.025 59.216 58.200 -0.014 0.000 0.943 113 S CB 0.413 63.607 63.200 -0.010 0.000 0.786 113 S HN 0.316 nan 8.310 nan 0.000 0.508 114 G N 0.343 109.134 108.800 -0.016 0.000 2.176 114 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 114 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 114 G C 0.036 174.932 174.900 -0.007 0.000 0.979 114 G CA 0.087 45.180 45.100 -0.012 0.000 0.641 114 G HN 0.783 nan 8.290 nan 0.000 0.530 115 V N 1.937 121.848 119.914 -0.005 0.000 2.432 115 V HA 0.453 4.573 4.120 0.000 0.000 0.275 115 V C -1.670 174.416 176.094 -0.013 0.000 1.043 115 V CA -1.623 60.679 62.300 0.004 0.000 0.925 115 V CB 1.488 33.324 31.823 0.022 0.000 0.985 115 V HN 0.094 nan 8.190 nan 0.000 0.466 116 P HA 0.147 nan 4.420 nan 0.000 0.267 116 P C -0.753 176.522 177.300 -0.042 0.000 1.209 116 P CA 0.136 63.221 63.100 -0.025 0.000 0.763 116 P CB 0.533 32.223 31.700 -0.016 0.000 0.816 117 V N 6.265 126.143 119.914 -0.061 0.000 2.378 117 V HA 0.244 4.364 4.120 0.000 0.000 0.288 117 V C 0.269 176.302 176.094 -0.102 0.000 1.016 117 V CA -0.577 61.672 62.300 -0.086 0.000 0.840 117 V CB 1.232 32.996 31.823 -0.098 0.000 0.994 117 V HN 0.363 nan 8.190 nan 0.000 0.431 118 I N 5.293 125.794 120.570 -0.115 0.000 2.395 118 I HA 0.273 4.443 4.170 0.000 0.000 0.289 118 I C -0.062 175.891 176.117 -0.273 0.000 1.023 118 I CA -0.340 60.872 61.300 -0.148 0.000 1.350 118 I CB 1.384 39.328 38.000 -0.093 0.000 1.409 118 I HN 0.478 nan 8.210 nan 0.000 0.507 119 L N 7.034 128.070 121.223 -0.312 0.000 2.385 119 L HA 0.471 4.811 4.340 0.000 0.000 0.281 119 L C 0.875 177.236 176.870 -0.848 0.000 1.106 119 L CA 0.545 55.139 54.840 -0.410 0.000 0.856 119 L CB 0.234 42.140 42.059 -0.255 0.000 1.186 119 L HN 0.699 nan 8.230 nan 0.000 0.453 120 G N 6.268 114.479 108.800 -0.982 0.000 4.222 120 G HA2 0.215 4.175 3.960 0.000 0.000 0.301 120 G HA3 0.215 4.175 3.960 0.000 0.000 0.301 120 G C -0.227 174.169 174.900 -0.840 0.000 1.171 120 G CA -0.337 43.647 45.100 -1.861 0.000 0.937 120 G HN 0.495 nan 8.290 nan 0.000 0.557 121 L N 1.360 122.314 121.223 -0.449 0.000 2.264 121 L HA 0.538 4.878 4.340 0.000 0.000 0.289 121 L C -0.536 176.317 176.870 -0.028 0.000 1.044 121 L CA -0.604 54.141 54.840 -0.160 0.000 0.807 121 L CB 1.448 43.428 42.059 -0.132 0.000 1.192 121 L HN -0.016 nan 8.230 nan 0.000 0.425 122 L N 4.109 125.373 121.223 0.069 0.000 2.282 122 L HA 0.397 4.737 4.340 0.000 0.000 0.288 122 L C 0.150 177.096 176.870 0.127 0.000 1.033 122 L CA -0.494 54.414 54.840 0.115 0.000 0.807 122 L CB 1.780 43.924 42.059 0.141 0.000 1.209 122 L HN 0.577 nan 8.230 nan 0.000 0.423 123 T N 0.612 115.255 114.554 0.148 0.000 3.154 123 T HA 0.521 4.871 4.350 0.000 0.000 0.381 123 T C -0.244 174.646 174.700 0.318 0.000 1.368 123 T CA -0.688 61.581 62.100 0.281 0.000 1.155 123 T CB 0.581 69.539 68.868 0.150 0.000 1.120 123 T HN 0.318 nan 8.240 nan 0.000 0.570 124 V N 1.579 121.630 119.914 0.229 0.000 3.093 124 V HA 0.579 4.699 4.120 0.000 0.000 0.320 124 V C 0.814 176.818 176.094 -0.148 0.000 1.093 124 V CA -1.203 61.132 62.300 0.058 0.000 1.016 124 V CB 1.298 33.147 31.823 0.044 0.000 1.096 124 V HN 0.474 nan 8.190 nan 0.000 0.452 125 L N 1.554 122.691 121.223 -0.143 0.000 2.209 125 L HA 0.267 4.607 4.340 0.000 0.000 0.207 125 L C 0.615 177.384 176.870 -0.167 0.000 1.094 125 L CA 1.349 56.059 54.840 -0.217 0.000 0.790 125 L CB -1.381 40.597 42.059 -0.135 0.000 0.932 125 L HN 1.123 nan 8.230 nan 0.000 0.447 126 N N -3.815 114.829 118.700 -0.093 0.000 2.823 126 N HA 0.072 4.812 4.740 0.000 0.000 0.251 126 N C 0.400 175.899 175.510 -0.018 0.000 1.392 126 N CA -0.603 52.411 53.050 -0.059 0.000 0.864 126 N CB 0.726 39.182 38.487 -0.051 0.000 1.481 126 N HN -0.308 nan 8.380 nan 0.000 0.508 127 E N 0.254 120.453 120.200 -0.002 0.000 2.130 127 E HA -0.222 4.128 4.350 0.000 0.000 0.196 127 E C 0.627 177.246 176.600 0.032 0.000 0.998 127 E CA 1.667 58.080 56.400 0.022 0.000 0.806 127 E CB -0.073 29.642 29.700 0.024 0.000 0.738 127 E HN 0.692 nan 8.360 nan 0.000 0.459 128 E N 0.551 120.762 120.200 0.019 0.000 2.058 128 E HA -0.192 4.158 4.350 0.000 0.000 0.194 128 E C 2.183 178.817 176.600 0.057 0.000 0.997 128 E CA 1.243 57.661 56.400 0.030 0.000 0.801 128 E CB -0.255 29.444 29.700 -0.002 0.000 0.746 128 E HN 0.329 nan 8.360 nan 0.000 0.450 129 Q N -0.050 119.769 119.800 0.032 0.000 2.181 129 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 129 Q C 2.201 178.263 176.000 0.102 0.000 0.980 129 Q CA 1.328 57.166 55.803 0.058 0.000 0.862 129 Q CB -0.218 28.534 28.738 0.022 0.000 0.905 129 Q HN 0.327 nan 8.270 nan 0.000 0.429 130 A N 0.940 123.806 122.820 0.076 0.000 1.854 130 A HA -0.113 4.207 4.320 0.000 0.000 0.214 130 A C 2.087 179.716 177.584 0.075 0.000 1.192 130 A CA 0.857 52.938 52.037 0.073 0.000 0.611 130 A CB -0.638 18.405 19.000 0.072 0.000 0.832 130 A HN 0.258 nan 8.150 nan 0.000 0.442 131 L N -2.014 119.259 121.223 0.083 0.000 2.079 131 L HA -0.224 4.116 4.340 0.000 0.000 0.210 131 L C 2.598 179.526 176.870 0.096 0.000 1.081 131 L CA 1.804 56.689 54.840 0.074 0.000 0.752 131 L CB -0.690 41.413 42.059 0.073 0.000 0.896 131 L HN 0.561 nan 8.230 nan 0.000 0.433 132 Y N 1.138 121.444 120.300 0.010 0.000 2.207 132 Y HA -0.229 4.320 4.550 -0.000 0.000 0.287 132 Y C 2.507 178.431 175.900 0.039 0.000 1.156 132 Y CA 1.553 59.667 58.100 0.024 0.000 1.182 132 Y CB -0.118 38.358 38.460 0.028 0.000 0.979 132 Y HN 0.009 nan 8.280 nan 0.000 0.521 133 R N -0.612 119.923 120.500 0.059 0.000 2.313 133 R HA 0.201 4.541 4.340 0.000 0.000 0.199 133 R C 1.496 177.770 176.300 -0.044 0.000 0.958 133 R CA 0.501 56.578 56.100 -0.039 0.000 1.047 133 R CB 0.007 30.143 30.300 -0.272 0.000 0.955 133 R HN 0.270 nan 8.270 nan 0.000 0.481 134 A N -0.124 122.659 122.820 -0.063 0.000 2.387 134 A HA 0.369 4.689 4.320 0.000 0.000 0.234 134 A C 1.316 178.823 177.584 -0.127 0.000 1.253 134 A CA 0.440 52.422 52.037 -0.091 0.000 0.894 134 A CB 0.212 19.191 19.000 -0.036 0.000 0.963 134 A HN 0.353 nan 8.150 nan 0.000 0.508 135 G N -1.420 107.283 108.800 -0.162 0.000 2.217 135 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 135 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 135 G C 0.028 174.855 174.900 -0.121 0.000 0.990 135 G CA 0.274 45.270 45.100 -0.173 0.000 0.627 135 G HN 0.340 nan 8.290 nan 0.000 0.522 136 L N 0.789 121.968 121.223 -0.073 0.000 2.475 136 L HA 0.508 4.848 4.340 0.000 0.000 0.253 136 L C 1.162 178.046 176.870 0.024 0.000 1.198 136 L CA 0.163 54.992 54.840 -0.017 0.000 0.814 136 L CB 0.163 42.230 42.059 0.012 0.000 1.134 136 L HN 0.293 nan 8.230 nan 0.000 0.478 137 N N 1.492 120.228 118.700 0.060 0.000 2.716 137 N HA -0.228 4.512 4.740 0.000 0.000 0.250 137 N C 0.922 176.533 175.510 0.167 0.000 1.033 137 N CA 1.095 54.216 53.050 0.118 0.000 0.727 137 N CB -1.328 37.259 38.487 0.167 0.000 0.950 137 N HN 1.043 nan 8.380 nan 0.000 0.541 138 G N -2.750 106.089 108.800 0.065 0.000 2.159 138 G HA2 -0.194 3.766 3.960 0.000 0.000 0.256 138 G HA3 -0.194 3.766 3.960 0.000 0.000 0.256 138 G C 0.524 175.364 174.900 -0.099 0.000 0.977 138 G CA 0.743 45.877 45.100 0.056 0.000 0.652 138 G HN 0.920 nan 8.290 nan 0.000 0.531 139 G N -1.068 107.478 108.800 -0.424 0.000 2.522 139 G HA2 0.575 4.535 3.960 0.000 0.000 0.304 139 G HA3 0.575 4.535 3.960 0.000 0.000 0.304 139 G C -0.429 174.226 174.900 -0.409 0.000 1.210 139 G CA -0.028 44.452 45.100 -1.034 0.000 0.960 139 G HN 0.877 nan 8.290 nan 0.000 0.497 140 H N 0.105 118.918 119.070 -0.429 0.000 2.489 140 H HA 0.323 4.879 4.556 0.000 0.000 0.322 140 H C 0.115 175.302 175.328 -0.235 0.000 1.091 140 H CA -0.835 55.041 56.048 -0.287 0.000 1.291 140 H CB 0.950 30.531 29.762 -0.300 0.000 1.436 140 H HN 0.329 nan 8.280 nan 0.000 0.480 141 N N 3.267 121.541 118.700 -0.711 0.000 2.431 141 N HA -0.046 4.694 4.740 0.000 0.000 0.265 141 N C -0.011 174.912 175.510 -0.978 0.000 1.184 141 N CA 0.250 52.932 53.050 -0.613 0.000 0.943 141 N CB 0.181 38.432 38.487 -0.393 0.000 1.080 141 N HN 0.700 nan 8.380 nan 0.000 0.477 142 H N 1.619 120.161 119.070 -0.880 0.000 2.547 142 H HA 0.114 4.670 4.556 -0.000 0.000 0.272 142 H C 1.771 176.176 175.328 -1.539 0.000 0.989 142 H CA 0.977 56.386 56.048 -1.065 0.000 1.214 142 H CB 0.170 29.400 29.762 -0.887 0.000 1.389 142 H HN 0.716 nan 8.280 nan 0.000 0.577 143 G N 0.311 108.502 108.800 -1.015 0.000 2.432 143 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 143 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 143 G C 1.418 176.112 174.900 -0.344 0.000 1.135 143 G CA 0.798 45.518 45.100 -0.634 0.000 0.767 143 G HN 0.475 nan 8.290 nan 0.000 0.550 144 N N 0.824 119.313 118.700 -0.352 0.000 2.084 144 N HA -0.110 4.630 4.740 0.000 0.000 0.190 144 N C 1.558 177.001 175.510 -0.111 0.000 1.030 144 N CA 1.150 54.099 53.050 -0.169 0.000 0.849 144 N CB -0.122 38.280 38.487 -0.142 0.000 1.012 144 N HN 0.168 nan 8.380 nan 0.000 0.423 145 D N 0.432 120.708 120.400 -0.206 0.000 2.117 145 D HA -0.152 4.488 4.640 0.000 0.000 0.197 145 D C 1.651 177.997 176.300 0.077 0.000 0.987 145 D CA 0.870 54.831 54.000 -0.065 0.000 0.829 145 D CB -0.301 40.447 40.800 -0.085 0.000 0.961 145 D HN 0.438 nan 8.370 nan 0.000 0.460 146 W N 1.446 122.753 121.300 0.011 0.000 2.402 146 W HA 0.072 4.732 4.660 0.000 0.000 0.286 146 W C 2.498 178.998 176.519 -0.031 0.000 1.221 146 W CA 0.696 58.040 57.345 -0.002 0.000 1.257 146 W CB -1.452 28.012 29.460 0.006 0.000 1.120 146 W HN 0.008 nan 8.180 nan 0.000 0.551 147 G N 0.142 109.034 108.800 0.154 0.000 2.404 147 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 147 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 147 G C 1.724 176.580 174.900 -0.073 0.000 1.174 147 G CA 1.437 46.567 45.100 0.050 0.000 0.780 147 G HN 0.218 nan 8.290 nan 0.000 0.537 148 S N 1.037 116.687 115.700 -0.083 0.000 2.402 148 S HA 0.048 4.518 4.470 0.000 0.000 0.229 148 S C 2.729 177.244 174.600 -0.140 0.000 1.021 148 S CA 1.059 59.113 58.200 -0.243 0.000 0.974 148 S CB -0.260 62.939 63.200 -0.002 0.000 0.800 148 S HN 0.574 nan 8.310 nan 0.000 0.484 149 A N 1.651 124.467 122.820 -0.006 0.000 1.898 149 A HA 0.173 4.493 4.320 0.000 0.000 0.216 149 A C 2.348 179.927 177.584 -0.009 0.000 1.181 149 A CA 1.556 53.607 52.037 0.023 0.000 0.620 149 A CB -1.043 18.014 19.000 0.096 0.000 0.819 149 A HN 0.496 nan 8.150 nan 0.000 0.442 150 A N -0.404 122.409 122.820 -0.011 0.000 1.858 150 A HA -0.038 4.282 4.320 0.000 0.000 0.216 150 A C 2.238 179.794 177.584 -0.048 0.000 1.190 150 A CA 1.888 53.912 52.037 -0.021 0.000 0.617 150 A CB -1.102 17.894 19.000 -0.007 0.000 0.827 150 A HN 0.398 nan 8.150 nan 0.000 0.443 151 V N 0.088 119.935 119.914 -0.112 0.000 2.287 151 V HA -0.309 3.811 4.120 0.000 0.000 0.248 151 V C 2.575 178.628 176.094 -0.068 0.000 1.053 151 V CA 2.473 64.699 62.300 -0.123 0.000 1.027 151 V CB -0.766 30.869 31.823 -0.314 0.000 0.646 151 V HN 0.763 nan 8.190 nan 0.000 0.447 152 E N -0.611 119.545 120.200 -0.074 0.000 2.051 152 E HA -0.243 4.107 4.350 0.000 0.000 0.192 152 E C 2.280 178.877 176.600 -0.006 0.000 0.991 152 E CA 1.455 57.844 56.400 -0.019 0.000 0.799 152 E CB -0.061 29.636 29.700 -0.005 0.000 0.748 152 E HN 0.365 nan 8.360 nan 0.000 0.449 153 M N -0.136 119.458 119.600 -0.009 0.000 2.229 153 M HA -0.030 4.450 4.480 0.000 0.000 0.264 153 M C 2.328 178.628 176.300 0.000 0.000 1.063 153 M CA 1.286 56.584 55.300 -0.003 0.000 1.114 153 M CB -1.199 31.397 32.600 -0.006 0.000 1.387 153 M HN 0.219 nan 8.290 nan 0.000 0.420 154 G N 0.379 109.179 108.800 -0.001 0.000 2.421 154 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 154 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 154 G C 1.687 176.594 174.900 0.012 0.000 1.171 154 G CA 0.464 45.570 45.100 0.009 0.000 0.775 154 G HN 0.406 nan 8.290 nan 0.000 0.543 155 L N 0.026 121.256 121.223 0.011 0.000 2.027 155 L HA -0.024 4.316 4.340 0.000 0.000 0.206 155 L C 2.853 179.731 176.870 0.013 0.000 1.074 155 L CA 1.218 56.067 54.840 0.016 0.000 0.745 155 L CB -0.349 41.723 42.059 0.022 0.000 0.898 155 L HN 0.146 nan 8.230 nan 0.000 0.433 156 K N 0.294 120.700 120.400 0.011 0.000 2.360 156 K HA -0.087 4.233 4.320 0.000 0.000 0.201 156 K C 1.887 178.491 176.600 0.007 0.000 1.046 156 K CA 1.059 57.352 56.287 0.009 0.000 0.945 156 K CB -0.146 32.358 32.500 0.008 0.000 0.750 156 K HN 0.289 nan 8.250 nan 0.000 0.464 157 A N 0.547 123.371 122.820 0.007 0.000 2.208 157 A HA 0.077 4.397 4.320 0.000 0.000 0.209 157 A C 0.559 178.146 177.584 0.006 0.000 1.161 157 A CA 0.455 52.495 52.037 0.006 0.000 0.782 157 A CB 0.073 19.077 19.000 0.007 0.000 0.816 157 A HN 0.005 nan 8.150 nan 0.000 0.477 158 L N 0.000 121.228 121.223 0.008 0.000 2.949 158 L HA 0.000 4.340 4.340 0.000 0.000 0.249 158 L CA 0.000 54.844 54.840 0.007 0.000 0.813 158 L CB 0.000 42.064 42.059 0.009 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502