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 3nul_1_A DATA FIRST_RESID 2 DATA SEQUENCE SWQSYVDDHL XCDVEGNHLT AAAILGQDGS VWAQSAKFPQ LKPQEIDGIK DATA SEQUENCE KDFEEPGFLA PTGLFLGGEK YXVIQGEQGA VIRGKKGPGG VTIKKTNQAL DATA SEQUENCE VFGFYDEPXT GGQCNLVVER LGDYLIESEL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.303 174.600 -0.495 0.000 1.055 2 S CA 0.000 57.916 58.200 -0.472 0.000 1.107 2 S CB 0.000 63.069 63.200 -0.219 0.000 0.593 3 W N 2.260 123.569 121.300 0.015 0.000 2.363 3 W HA -0.335 nan 4.660 nan 0.000 0.296 3 W C 1.367 177.951 176.519 0.108 0.000 1.212 3 W CA 3.930 61.383 57.345 0.180 0.000 1.260 3 W CB -0.164 29.411 29.460 0.191 0.000 1.131 3 W HN 0.512 8.599 8.180 -0.155 0.000 0.530 4 Q N -2.121 117.809 119.800 0.218 0.000 2.119 4 Q HA -0.338 nan 4.340 nan 0.000 0.201 4 Q C 2.143 178.187 176.000 0.074 0.000 0.972 4 Q CA 2.952 58.839 55.803 0.140 0.000 0.847 4 Q CB -1.067 27.722 28.738 0.085 0.000 0.903 4 Q HN -0.178 8.195 8.270 0.172 0.000 0.433 5 S N 0.352 116.025 115.700 -0.045 0.000 2.383 5 S HA -0.265 nan 4.470 nan 0.000 0.227 5 S C 2.372 176.971 174.600 -0.001 0.000 1.026 5 S CA 3.489 61.642 58.200 -0.079 0.000 0.981 5 S CB -0.309 62.765 63.200 -0.209 0.000 0.818 5 S HN -0.263 7.901 8.310 -0.108 0.081 0.472 6 Y N 0.739 121.033 120.300 -0.011 0.000 2.207 6 Y HA -0.365 nan 4.550 nan 0.000 0.287 6 Y C 2.417 178.372 175.900 0.091 0.000 1.156 6 Y CA 3.493 61.509 58.100 -0.139 0.000 1.182 6 Y CB -0.782 37.614 38.460 -0.107 0.000 0.979 6 Y HN -0.185 7.955 8.280 -0.233 0.000 0.521 7 V N -0.110 119.968 119.914 0.273 0.000 2.283 7 V HA -0.461 nan 4.120 nan 0.000 0.243 7 V C 1.124 177.322 176.094 0.174 0.000 1.039 7 V CA 3.651 66.079 62.300 0.213 0.000 1.016 7 V CB -0.784 31.141 31.823 0.170 0.000 0.650 7 V HN -0.620 7.645 8.190 0.270 0.087 0.449 8 D N -2.456 118.024 120.400 0.134 0.000 2.097 8 D HA -0.148 nan 4.640 nan 0.000 0.195 8 D C 1.465 177.814 176.300 0.082 0.000 0.989 8 D CA 2.556 56.607 54.000 0.085 0.000 0.827 8 D CB 0.172 41.003 40.800 0.051 0.000 0.966 8 D HN -0.228 8.219 8.370 0.129 0.000 0.456 9 D N -3.883 116.595 120.400 0.130 0.000 2.366 9 D HA -0.033 nan 4.640 nan 0.000 0.205 9 D C 0.400 176.749 176.300 0.081 0.000 1.022 9 D CA 0.673 54.727 54.000 0.090 0.000 0.868 9 D CB 0.779 41.613 40.800 0.056 0.000 0.953 9 D HN -0.196 8.164 8.370 0.166 0.110 0.514 10 H N -2.801 116.315 119.070 0.077 0.000 2.393 10 H HA 0.119 nan 4.556 nan 0.000 0.301 10 H C 0.371 175.755 175.328 0.095 0.000 1.019 10 H CA 1.746 57.849 56.048 0.092 0.000 1.311 10 H CB 1.658 31.517 29.762 0.162 0.000 1.475 10 H HN -0.692 7.826 8.280 0.397 0.000 0.572 14 D N 0.790 121.233 120.400 0.073 0.000 2.350 14 D HA 0.217 nan 4.640 nan 0.000 0.249 14 D C -0.692 175.654 176.300 0.076 0.000 1.119 14 D CA 0.015 54.088 54.000 0.120 0.000 0.886 14 D CB 1.087 41.955 40.800 0.113 0.000 1.195 14 D HN -0.087 8.303 8.370 0.034 0.000 0.437 15 V N 3.641 123.602 119.914 0.078 0.000 2.525 15 V HA 0.189 nan 4.120 nan 0.000 0.299 15 V C -0.383 175.733 176.094 0.037 0.000 1.034 15 V CA -0.703 61.623 62.300 0.043 0.000 0.863 15 V CB 2.148 33.991 31.823 0.033 0.000 0.999 15 V HN 0.911 9.050 8.190 0.100 0.111 0.423 16 E N 5.768 125.984 120.200 0.026 0.000 2.586 16 E HA -0.437 nan 4.350 nan 0.000 0.259 16 E C 0.369 176.986 176.600 0.028 0.000 1.107 16 E CA 0.666 57.079 56.400 0.021 0.000 0.754 16 E CB -2.270 27.438 29.700 0.012 0.000 1.335 16 E HN 0.964 9.337 8.360 0.023 0.000 0.411 17 G N -5.140 103.684 108.800 0.040 0.000 2.176 17 G HA2 -0.457 nan 3.960 nan 0.000 0.253 17 G HA3 -0.457 nan 3.960 nan 0.000 0.253 17 G C -0.838 174.098 174.900 0.059 0.000 0.979 17 G CA 0.152 45.280 45.100 0.047 0.000 0.641 17 G HN -0.033 8.374 8.290 0.043 -0.091 0.530 18 N N 0.053 118.788 118.700 0.059 0.000 2.469 18 N HA 0.373 nan 4.740 nan 0.000 0.286 18 N C -2.383 173.187 175.510 0.099 0.000 1.275 18 N CA -1.384 51.684 53.050 0.032 0.000 0.790 18 N CB 3.538 42.027 38.487 0.003 0.000 1.446 18 N HN -0.285 7.946 8.380 0.056 0.182 0.501 19 H N -3.463 115.654 119.070 0.078 0.000 2.990 19 H HA 0.448 nan 4.556 nan 0.000 0.343 19 H C -0.765 174.642 175.328 0.132 0.000 1.270 19 H CA -1.458 54.645 56.048 0.092 0.000 1.118 19 H CB 2.193 32.005 29.762 0.084 0.000 1.861 19 H HN -0.103 7.981 8.280 -0.326 0.000 0.544 20 L N 0.100 121.509 121.223 0.311 0.000 2.529 20 L HA -0.207 nan 4.340 nan 0.000 0.287 20 L C 1.069 178.124 176.870 0.309 0.000 1.241 20 L CA 1.141 56.164 54.840 0.305 0.000 0.857 20 L CB 0.047 42.300 42.059 0.324 0.000 1.113 20 L HN 0.579 9.015 8.230 0.344 0.000 0.504 21 T N 2.750 117.456 114.554 0.252 0.000 2.821 21 T HA -0.165 nan 4.350 nan 0.000 0.267 21 T C -0.674 174.178 174.700 0.254 0.000 1.046 21 T CA 2.598 64.814 62.100 0.193 0.000 1.139 21 T CB 0.216 69.167 68.868 0.138 0.000 0.871 21 T HN 0.474 8.887 8.240 0.288 0.000 0.454 22 A N -3.029 120.001 122.820 0.350 0.000 2.612 22 A HA 0.528 nan 4.320 nan 0.000 0.293 22 A C -3.123 174.811 177.584 0.583 0.000 1.075 22 A CA -0.499 51.788 52.037 0.417 0.000 0.680 22 A CB 2.995 22.190 19.000 0.326 0.000 1.279 22 A HN -0.722 7.669 8.150 0.411 0.006 0.411 23 A N -1.335 121.809 122.820 0.541 0.000 2.609 23 A HA 1.078 nan 4.320 nan 0.000 0.291 23 A C -2.990 174.596 177.584 0.003 0.000 1.096 23 A CA -0.969 51.305 52.037 0.396 0.000 0.684 23 A CB 3.523 22.683 19.000 0.268 0.000 1.282 23 A HN 0.576 9.002 8.150 0.460 0.000 0.412 24 A N -1.804 120.887 122.820 -0.215 0.000 2.597 24 A HA 0.917 nan 4.320 nan 0.000 0.292 24 A C -2.857 174.624 177.584 -0.172 0.000 1.057 24 A CA 0.055 51.781 52.037 -0.519 0.000 0.674 24 A CB 3.346 21.334 19.000 -1.686 0.000 1.278 24 A HN 0.374 8.552 8.150 0.046 0.000 0.416 25 I N -0.732 119.759 120.570 -0.131 0.000 2.439 25 I HA 0.701 nan 4.170 nan 0.000 0.285 25 I C -1.870 174.068 176.117 -0.298 0.000 1.021 25 I CA -1.059 60.189 61.300 -0.087 0.000 1.091 25 I CB 2.226 40.268 38.000 0.070 0.000 1.242 25 I HN 0.547 8.667 8.210 -0.150 0.000 0.439 26 L N 6.125 127.119 121.223 -0.382 0.000 2.333 26 L HA 0.754 nan 4.340 nan 0.000 0.269 26 L C -0.598 175.613 176.870 -1.097 0.000 1.010 26 L CA -2.107 52.371 54.840 -0.604 0.000 0.818 26 L CB 2.852 44.765 42.059 -0.244 0.000 1.306 26 L HN 0.740 8.859 8.230 -0.184 0.000 0.430 27 G N -1.318 106.580 108.800 -1.502 0.000 2.606 27 G HA2 0.143 nan 3.960 nan 0.000 0.252 27 G HA3 0.143 nan 3.960 nan 0.000 0.252 27 G C 0.495 175.071 174.900 -0.539 0.000 1.206 27 G CA -0.576 43.701 45.100 -1.371 0.000 0.861 27 G HN 0.567 8.096 8.290 -1.269 0.000 0.561 28 Q N 1.186 120.784 119.800 -0.336 0.000 2.500 28 Q HA -0.366 nan 4.340 nan 0.000 0.213 28 Q C 1.432 177.388 176.000 -0.074 0.000 0.974 28 Q CA 3.009 58.721 55.803 -0.151 0.000 0.918 28 Q CB -0.141 28.534 28.738 -0.105 0.000 0.980 28 Q HN 0.013 8.078 8.270 -0.342 0.000 0.505 29 D N -5.085 115.269 120.400 -0.076 0.000 2.355 29 D HA -0.147 nan 4.640 nan 0.000 0.218 29 D C 1.291 177.578 176.300 -0.023 0.000 1.004 29 D CA -0.362 53.626 54.000 -0.020 0.000 0.880 29 D CB -0.936 39.877 40.800 0.021 0.000 0.911 29 D HN -0.011 8.222 8.370 -0.114 0.068 0.528 30 G N 0.658 109.419 108.800 -0.065 0.000 2.213 30 G HA2 -0.288 nan 3.960 nan 0.000 0.236 30 G HA3 -0.288 nan 3.960 nan 0.000 0.236 30 G C -0.249 174.610 174.900 -0.069 0.000 0.991 30 G CA 0.045 45.118 45.100 -0.045 0.000 0.629 30 G HN -0.035 7.993 8.290 -0.120 0.190 0.517 31 S N 1.472 117.130 115.700 -0.070 0.000 2.576 31 S HA 0.013 nan 4.470 nan 0.000 0.276 31 S C -0.087 174.463 174.600 -0.084 0.000 1.339 31 S CA -0.069 58.123 58.200 -0.013 0.000 1.039 31 S CB 1.889 65.155 63.200 0.109 0.000 0.902 31 S HN -0.563 7.913 8.310 -0.064 -0.205 0.516 32 V N 2.953 122.866 119.914 -0.002 0.000 2.455 32 V HA 0.098 nan 4.120 nan 0.000 0.273 32 V C 0.040 176.228 176.094 0.156 0.000 1.045 32 V CA 0.935 63.221 62.300 -0.024 0.000 0.976 32 V CB -0.637 31.179 31.823 -0.011 0.000 0.993 32 V HN 0.433 8.644 8.190 0.034 0.000 0.475 33 W N 8.034 129.205 121.300 -0.215 0.000 2.525 33 W HA 0.106 nan 4.660 nan 0.000 0.288 33 W C -0.397 176.072 176.519 -0.082 0.000 1.200 33 W CA -0.604 56.570 57.345 -0.284 0.000 1.349 33 W CB 0.562 29.577 29.460 -0.742 0.000 1.102 33 W HN 0.576 8.705 8.180 -0.085 0.000 0.558 34 A N -5.824 117.096 122.820 0.168 0.000 2.589 34 A HA 0.491 nan 4.320 nan 0.000 0.296 34 A C -3.042 174.546 177.584 0.006 0.000 1.062 34 A CA -0.266 51.859 52.037 0.147 0.000 0.686 34 A CB 2.396 21.563 19.000 0.278 0.000 1.282 34 A HN -0.483 7.714 8.150 0.078 0.000 0.404 35 Q N -0.153 119.646 119.800 -0.002 0.000 2.534 35 Q HA 0.702 nan 4.340 nan 0.000 0.290 35 Q C -1.528 174.498 176.000 0.043 0.000 0.991 35 Q CA -1.621 54.132 55.803 -0.084 0.000 0.783 35 Q CB 3.569 32.226 28.738 -0.136 0.000 1.470 35 Q HN 0.315 8.616 8.270 0.051 0.000 0.406 36 S N -0.109 115.649 115.700 0.097 0.000 2.669 36 S HA 0.230 nan 4.470 nan 0.000 0.270 36 S C 1.406 176.098 174.600 0.153 0.000 1.225 36 S CA -0.882 57.402 58.200 0.140 0.000 0.991 36 S CB 1.644 64.954 63.200 0.184 0.000 0.987 36 S HN 0.504 8.866 8.310 0.086 0.000 0.552 37 A N 2.097 124.991 122.820 0.123 0.000 1.948 37 A HA -0.171 nan 4.320 nan 0.000 0.220 37 A C 0.912 178.559 177.584 0.105 0.000 1.177 37 A CA 2.858 54.956 52.037 0.102 0.000 0.636 37 A CB -0.385 18.663 19.000 0.080 0.000 0.815 37 A HN 0.523 8.742 8.150 0.115 0.000 0.449 38 K N -3.896 116.577 120.400 0.122 0.000 2.387 38 K HA 0.043 nan 4.320 nan 0.000 0.198 38 K C -0.432 176.201 176.600 0.055 0.000 1.022 38 K CA -1.078 55.252 56.287 0.072 0.000 1.128 38 K CB 0.181 32.711 32.500 0.050 0.000 0.853 38 K HN -0.154 8.166 8.250 0.150 0.020 0.523 39 F N 4.312 124.260 119.950 -0.004 0.000 2.578 39 F HA -0.074 nan 4.527 nan 0.000 0.381 39 F C -1.687 174.062 175.800 -0.085 0.000 1.069 39 F CA -1.866 56.117 58.000 -0.029 0.000 1.231 39 F CB 0.149 39.164 39.000 0.026 0.000 1.086 39 F HN -0.656 7.760 8.300 0.294 0.061 0.564 40 P HA 0.055 nan 4.420 nan 0.000 0.274 40 P C -2.230 174.909 177.300 -0.269 0.000 1.237 40 P CA -0.715 62.123 63.100 -0.436 0.000 0.793 40 P CB 1.201 32.558 31.700 -0.572 0.000 0.977 41 Q N -0.166 119.563 119.800 -0.119 0.000 2.288 41 Q HA 0.028 nan 4.340 nan 0.000 0.258 41 Q C -0.678 175.289 176.000 -0.055 0.000 0.957 41 Q CA -0.408 55.374 55.803 -0.036 0.000 0.919 41 Q CB 0.760 29.491 28.738 -0.012 0.000 1.185 41 Q HN 0.076 8.276 8.270 -0.116 0.000 0.408 42 L N 3.171 124.379 121.223 -0.025 0.000 2.360 42 L HA 0.249 nan 4.340 nan 0.000 0.271 42 L C -0.259 176.622 176.870 0.019 0.000 1.057 42 L CA -0.971 53.864 54.840 -0.008 0.000 0.803 42 L CB 1.517 43.569 42.059 -0.011 0.000 1.207 42 L HN 0.247 8.480 8.230 0.006 0.000 0.445 43 K N 1.865 122.287 120.400 0.036 0.000 2.144 43 K HA 0.294 nan 4.320 nan 0.000 0.270 43 K C -1.193 175.433 176.600 0.043 0.000 1.005 43 K CA -2.431 53.877 56.287 0.035 0.000 0.932 43 K CB -0.243 32.278 32.500 0.035 0.000 1.021 43 K HN -0.033 8.606 8.250 0.050 -0.358 0.462 44 P HA -0.300 nan 4.420 nan 0.000 0.216 44 P C 1.203 178.530 177.300 0.045 0.000 1.153 44 P CA 2.925 66.046 63.100 0.036 0.000 0.858 44 P CB -0.077 31.638 31.700 0.025 0.000 0.789 45 Q N -4.185 115.640 119.800 0.042 0.000 2.226 45 Q HA -0.284 nan 4.340 nan 0.000 0.204 45 Q C 2.192 178.240 176.000 0.080 0.000 0.975 45 Q CA 3.316 59.149 55.803 0.049 0.000 0.866 45 Q CB -1.203 27.553 28.738 0.031 0.000 0.915 45 Q HN 0.711 9.001 8.270 0.032 0.000 0.440 46 E N 0.921 121.176 120.200 0.092 0.000 2.112 46 E HA -0.212 nan 4.350 nan 0.000 0.190 46 E C 2.519 179.202 176.600 0.138 0.000 0.979 46 E CA 2.447 58.928 56.400 0.134 0.000 0.814 46 E CB -0.133 29.656 29.700 0.148 0.000 0.762 46 E HN -0.497 7.756 8.360 0.077 0.154 0.460 47 I N 0.277 120.919 120.570 0.119 0.000 2.315 47 I HA -0.409 nan 4.170 nan 0.000 0.248 47 I C 1.959 178.135 176.117 0.099 0.000 1.117 47 I CA 2.785 64.163 61.300 0.129 0.000 1.404 47 I CB -1.219 36.841 38.000 0.100 0.000 1.071 47 I HN -0.435 7.752 8.210 0.097 0.082 0.419 48 D N 0.099 120.543 120.400 0.075 0.000 2.117 48 D HA -0.237 nan 4.640 nan 0.000 0.197 48 D C 2.703 179.034 176.300 0.053 0.000 0.987 48 D CA 3.892 57.921 54.000 0.048 0.000 0.829 48 D CB -0.491 40.330 40.800 0.035 0.000 0.961 48 D HN 0.222 8.635 8.370 0.072 0.000 0.460 49 G N -0.462 108.405 108.800 0.111 0.000 2.418 49 G HA2 -0.259 nan 3.960 nan 0.000 0.217 49 G HA3 -0.259 nan 3.960 nan 0.000 0.217 49 G C 1.409 176.388 174.900 0.132 0.000 1.158 49 G CA 1.947 47.167 45.100 0.199 0.000 0.771 49 G HN -0.040 8.143 8.290 0.117 0.177 0.545 50 I N 2.129 122.738 120.570 0.066 0.000 2.179 50 I HA -0.589 nan 4.170 nan 0.000 0.242 50 I C 1.689 177.759 176.117 -0.078 0.000 1.088 50 I CA 3.866 65.122 61.300 -0.073 0.000 1.357 50 I CB -0.096 37.906 38.000 0.003 0.000 1.051 50 I HN -0.162 8.108 8.210 0.100 0.000 0.409 51 K N -1.319 119.124 120.400 0.071 0.000 2.097 51 K HA -0.382 nan 4.320 nan 0.000 0.206 51 K C 2.276 178.909 176.600 0.054 0.000 1.049 51 K CA 3.595 59.964 56.287 0.136 0.000 0.933 51 K CB -0.358 32.198 32.500 0.093 0.000 0.717 51 K HN -0.195 8.101 8.250 0.077 0.000 0.442 52 K N -0.444 119.925 120.400 -0.052 0.000 2.097 52 K HA -0.316 nan 4.320 nan 0.000 0.205 52 K C 1.951 178.483 176.600 -0.113 0.000 1.050 52 K CA 3.288 59.459 56.287 -0.192 0.000 0.938 52 K CB -0.107 32.082 32.500 -0.517 0.000 0.718 52 K HN -0.153 8.073 8.250 -0.040 0.000 0.442 53 D N -0.593 119.802 120.400 -0.009 0.000 2.178 53 D HA -0.231 nan 4.640 nan 0.000 0.202 53 D C 2.140 178.426 176.300 -0.023 0.000 0.974 53 D CA 3.281 57.299 54.000 0.030 0.000 0.841 53 D CB -0.043 40.735 40.800 -0.037 0.000 0.953 53 D HN -0.316 7.972 8.370 -0.002 0.081 0.478 54 F N -2.898 117.058 119.950 0.009 0.000 2.259 54 F HA -0.153 nan 4.527 nan 0.000 0.298 54 F C 1.313 177.101 175.800 -0.019 0.000 1.088 54 F CA 2.129 60.119 58.000 -0.017 0.000 1.358 54 F CB 0.066 39.042 39.000 -0.039 0.000 1.040 54 F HN -0.441 7.750 8.300 -0.038 0.086 0.505 55 E N -1.483 118.810 120.200 0.155 0.000 2.112 55 E HA -0.100 nan 4.350 nan 0.000 0.190 55 E C 0.196 176.821 176.600 0.041 0.000 0.979 55 E CA 1.460 57.900 56.400 0.067 0.000 0.814 55 E CB 1.331 31.041 29.700 0.016 0.000 0.762 55 E HN -0.562 7.778 8.360 0.134 0.100 0.460 56 E N -1.315 118.904 120.200 0.032 0.000 2.795 56 E HA 0.448 nan 4.350 nan 0.000 0.226 56 E C -2.667 173.986 176.600 0.088 0.000 1.088 56 E CA -3.308 53.117 56.400 0.043 0.000 0.812 56 E CB 0.719 30.422 29.700 0.006 0.000 1.328 56 E HN -0.137 8.132 8.360 0.026 0.107 0.410 57 P HA -0.277 nan 4.420 nan 0.000 0.263 57 P C 0.042 177.387 177.300 0.076 0.000 1.175 57 P CA 1.261 64.403 63.100 0.071 0.000 0.761 57 P CB -0.033 31.702 31.700 0.058 0.000 0.794 58 G N 1.850 110.689 108.800 0.064 0.000 2.195 58 G HA2 -0.382 nan 3.960 nan 0.000 0.246 58 G HA3 -0.382 nan 3.960 nan 0.000 0.246 58 G C 0.145 175.084 174.900 0.065 0.000 0.984 58 G CA -0.095 45.034 45.100 0.048 0.000 0.633 58 G HN 0.137 8.455 8.290 0.046 0.000 0.525 59 F N 2.634 122.574 119.950 -0.017 0.000 2.069 59 F HA -0.220 nan 4.527 nan 0.000 0.298 59 F C 0.190 175.989 175.800 -0.002 0.000 1.113 59 F CA 2.725 60.720 58.000 -0.009 0.000 1.214 59 F CB 0.329 39.320 39.000 -0.014 0.000 0.978 59 F HN -0.645 7.751 8.300 0.237 0.046 0.474 60 L N -4.411 116.671 121.223 -0.236 0.000 2.313 60 L HA -0.209 nan 4.340 nan 0.000 0.214 60 L C 1.478 178.244 176.870 -0.174 0.000 1.119 60 L CA 1.300 55.969 54.840 -0.285 0.000 0.809 60 L CB -0.328 41.680 42.059 -0.086 0.000 0.933 60 L HN -0.030 8.578 8.230 0.020 -0.366 0.449 61 A N 0.703 123.455 122.820 -0.113 0.000 1.896 61 A HA -0.288 nan 4.320 nan 0.000 0.220 61 A C -1.040 176.501 177.584 -0.071 0.000 1.206 61 A CA 4.344 56.337 52.037 -0.073 0.000 0.647 61 A CB -2.729 16.245 19.000 -0.043 0.000 0.828 61 A HN 0.459 8.504 8.150 -0.096 0.048 0.455 62 P HA -0.139 nan 4.420 nan 0.000 0.215 62 P C 0.318 177.591 177.300 -0.046 0.000 1.153 62 P CA 1.879 64.941 63.100 -0.063 0.000 0.853 62 P CB 0.063 31.718 31.700 -0.076 0.000 0.788 63 T N -9.375 105.149 114.554 -0.051 0.000 3.010 63 T HA 0.236 nan 4.350 nan 0.000 0.257 63 T C -0.096 174.671 174.700 0.112 0.000 1.020 63 T CA -0.801 61.316 62.100 0.029 0.000 0.938 63 T CB 1.483 70.366 68.868 0.026 0.000 1.049 63 T HN -0.538 7.641 8.240 -0.101 0.000 0.522 64 G N 1.562 110.372 108.800 0.016 0.000 2.539 64 G HA2 -0.202 nan 3.960 nan 0.000 0.686 64 G HA3 -0.202 nan 3.960 nan 0.000 0.686 64 G C -2.257 172.591 174.900 -0.086 0.000 1.258 64 G CA -0.507 44.534 45.100 -0.099 0.000 0.846 64 G HN -0.366 7.904 8.290 -0.033 0.000 0.647 65 L N 0.699 121.815 121.223 -0.179 0.000 2.257 65 L HA 0.455 nan 4.340 nan 0.000 0.290 65 L C -1.831 174.940 176.870 -0.166 0.000 1.044 65 L CA -1.565 53.235 54.840 -0.068 0.000 0.810 65 L CB 1.239 43.264 42.059 -0.056 0.000 1.193 65 L HN 0.252 8.365 8.230 -0.195 0.000 0.425 66 F N 6.380 126.388 119.950 0.097 0.000 2.420 66 F HA 0.526 nan 4.527 nan 0.000 0.342 66 F C -0.451 175.427 175.800 0.131 0.000 1.113 66 F CA -0.461 57.615 58.000 0.128 0.000 1.059 66 F CB 1.731 40.776 39.000 0.074 0.000 1.128 66 F HN 0.082 8.602 8.300 0.365 0.000 0.475 67 L N 1.790 123.183 121.223 0.283 0.000 2.441 67 L HA 0.191 nan 4.340 nan 0.000 0.270 67 L C 0.438 177.395 176.870 0.146 0.000 0.973 67 L CA -0.433 54.532 54.840 0.208 0.000 0.842 67 L CB 2.310 44.499 42.059 0.218 0.000 1.239 67 L HN 0.610 9.026 8.230 0.310 0.000 0.406 68 G N 4.922 113.767 108.800 0.074 0.000 2.225 68 G HA2 -0.375 nan 3.960 nan 0.000 0.267 68 G HA3 -0.375 nan 3.960 nan 0.000 0.267 68 G C 0.431 175.368 174.900 0.060 0.000 1.024 68 G CA 0.630 45.737 45.100 0.011 0.000 0.784 68 G HN 0.962 9.575 8.290 0.073 -0.279 0.507 69 G N -1.852 107.033 108.800 0.142 0.000 2.179 69 G HA2 -0.403 nan 3.960 nan 0.000 0.260 69 G HA3 -0.403 nan 3.960 nan 0.000 0.260 69 G C -0.192 174.860 174.900 0.253 0.000 0.977 69 G CA -0.093 45.111 45.100 0.174 0.000 0.641 69 G HN 0.137 8.810 8.290 0.177 -0.276 0.533 70 E N 1.593 121.925 120.200 0.219 0.000 2.197 70 E HA 0.123 nan 4.350 nan 0.000 0.281 70 E C -1.071 175.551 176.600 0.036 0.000 0.995 70 E CA -1.457 55.020 56.400 0.127 0.000 0.808 70 E CB 1.308 31.067 29.700 0.099 0.000 1.093 70 E HN -0.382 7.896 8.360 0.198 0.201 0.394 71 K N 5.595 125.866 120.400 -0.215 0.000 2.297 71 K HA 0.236 nan 4.320 nan 0.000 0.286 71 K C -1.210 175.101 176.600 -0.482 0.000 1.053 71 K CA 0.205 56.097 56.287 -0.658 0.000 0.940 71 K CB 0.685 32.859 32.500 -0.543 0.000 1.019 71 K HN 0.355 8.534 8.250 -0.118 0.000 0.475 75 I N 1.586 122.157 120.570 0.002 0.000 3.170 75 I HA 0.569 nan 4.170 nan 0.000 0.312 75 I C -1.527 174.593 176.117 0.004 0.000 1.085 75 I CA -1.560 59.745 61.300 0.009 0.000 0.999 75 I CB 2.950 40.966 38.000 0.027 0.000 1.233 75 I HN 0.778 8.882 8.210 0.001 0.107 0.467 76 Q N 0.632 120.436 119.800 0.008 0.000 2.308 76 Q HA -0.136 nan 4.340 nan 0.000 0.313 76 Q C -0.304 175.701 176.000 0.008 0.000 1.075 76 Q CA 0.902 56.709 55.803 0.007 0.000 0.995 76 Q CB 0.756 29.499 28.738 0.009 0.000 1.107 76 Q HN 0.308 8.584 8.270 0.011 0.000 0.380 77 G N 4.879 113.684 108.800 0.008 0.000 3.119 77 G HA2 0.556 nan 3.960 nan 0.000 0.206 77 G HA3 0.556 nan 3.960 nan 0.000 0.206 77 G C -1.616 173.300 174.900 0.028 0.000 1.313 77 G CA -1.125 43.984 45.100 0.016 0.000 1.010 77 G HN 0.044 8.339 8.290 0.008 0.000 0.578 78 E N 0.368 120.597 120.200 0.048 0.000 2.216 78 E HA 0.217 nan 4.350 nan 0.000 0.260 78 E C -0.491 176.154 176.600 0.075 0.000 0.880 78 E CA -1.481 54.947 56.400 0.047 0.000 0.765 78 E CB 2.364 32.085 29.700 0.035 0.000 1.174 78 E HN 0.189 8.478 8.360 0.066 0.111 0.417 79 Q N 6.108 125.944 119.800 0.060 0.000 2.320 79 Q HA -0.407 nan 4.340 nan 0.000 0.311 79 Q C 0.863 176.920 176.000 0.094 0.000 1.083 79 Q CA 1.991 57.839 55.803 0.075 0.000 1.001 79 Q CB -0.544 28.223 28.738 0.049 0.000 1.074 79 Q HN 0.806 9.101 8.270 0.042 0.000 0.379 80 G N 2.574 111.479 108.800 0.175 0.000 2.196 80 G HA2 -0.445 nan 3.960 nan 0.000 0.268 80 G HA3 -0.445 nan 3.960 nan 0.000 0.268 80 G C -1.269 173.653 174.900 0.038 0.000 0.975 80 G CA 0.615 45.822 45.100 0.178 0.000 0.648 80 G HN 0.975 9.383 8.290 0.198 0.000 0.538 81 A N -2.793 120.080 122.820 0.088 0.000 1.977 81 A HA 0.452 nan 4.320 nan 0.000 0.197 81 A C -1.828 175.795 177.584 0.066 0.000 1.554 81 A CA 0.361 52.345 52.037 -0.089 0.000 1.037 81 A CB 2.607 21.571 19.000 -0.059 0.000 1.083 81 A HN -0.074 8.107 8.150 0.179 0.077 0.471 82 V N -2.357 117.708 119.914 0.253 0.000 2.686 82 V HA 0.641 nan 4.120 nan 0.000 0.306 82 V C -1.870 174.320 176.094 0.160 0.000 1.065 82 V CA -0.715 61.713 62.300 0.214 0.000 0.894 82 V CB 2.784 34.646 31.823 0.066 0.000 1.004 82 V HN -0.162 8.163 8.190 0.225 0.000 0.424 83 I N 6.643 127.245 120.570 0.053 0.000 2.441 83 I HA 0.629 nan 4.170 nan 0.000 0.295 83 I C -1.692 174.371 176.117 -0.089 0.000 0.994 83 I CA -0.978 60.253 61.300 -0.115 0.000 1.144 83 I CB 2.949 40.741 38.000 -0.348 0.000 1.314 83 I HN 0.828 9.091 8.210 0.089 0.000 0.445 84 R N 3.677 124.139 120.500 -0.062 0.000 2.686 84 R HA 0.854 nan 4.340 nan 0.000 0.283 84 R C -1.333 174.959 176.300 -0.012 0.000 0.978 84 R CA -1.623 54.460 56.100 -0.029 0.000 0.897 84 R CB 4.226 34.532 30.300 0.010 0.000 1.192 84 R HN 0.641 8.875 8.270 -0.059 0.000 0.457 85 G N 0.264 109.078 108.800 0.024 0.000 2.695 85 G HA2 0.372 nan 3.960 nan 0.000 0.290 85 G HA3 0.372 nan 3.960 nan 0.000 0.290 85 G C -2.968 172.047 174.900 0.192 0.000 1.410 85 G CA -0.197 44.959 45.100 0.093 0.000 0.844 85 G HN 0.275 8.584 8.290 0.032 0.000 0.478 86 K N -0.938 119.564 120.400 0.170 0.000 2.375 86 K HA 0.594 nan 4.320 nan 0.000 0.249 86 K C -1.742 174.824 176.600 -0.057 0.000 0.942 86 K CA -1.866 54.474 56.287 0.089 0.000 0.806 86 K CB 3.304 35.828 32.500 0.039 0.000 1.227 86 K HN -0.050 8.274 8.250 0.123 0.000 0.430 87 K N 2.662 122.947 120.400 -0.192 0.000 2.731 87 K HA 0.080 nan 4.320 nan 0.000 0.257 87 K C -0.704 175.752 176.600 -0.241 0.000 1.032 87 K CA -0.323 55.730 56.287 -0.390 0.000 0.983 87 K CB 2.794 34.744 32.500 -0.917 0.000 1.248 87 K HN 0.686 8.639 8.250 -0.132 0.218 0.484 88 G N 5.987 114.688 108.800 -0.165 0.000 2.566 88 G HA2 -0.309 nan 3.960 nan 0.000 0.280 88 G HA3 -0.309 nan 3.960 nan 0.000 0.280 88 G C -1.960 172.893 174.900 -0.078 0.000 1.225 88 G CA 0.538 45.572 45.100 -0.110 0.000 0.966 88 G HN 0.129 8.328 8.290 -0.153 0.000 0.560 89 P HA 0.233 nan 4.420 nan 0.000 0.248 89 P C -1.745 175.533 177.300 -0.037 0.000 1.708 89 P CA -0.835 62.255 63.100 -0.017 0.000 1.062 89 P CB -0.711 30.988 31.700 -0.002 0.000 1.562 90 G N -2.224 106.485 108.800 -0.152 0.000 3.176 90 G HA2 0.767 nan 3.960 nan 0.000 0.272 90 G HA3 0.767 nan 3.960 nan 0.000 0.272 90 G C -2.182 172.378 174.900 -0.567 0.000 1.349 90 G CA -1.700 43.130 45.100 -0.450 0.000 0.953 90 G HN -0.566 7.592 8.290 -0.145 0.045 0.559 91 G N -2.794 105.436 108.800 -0.950 0.000 2.435 91 G HA2 0.528 nan 3.960 nan 0.000 0.296 91 G HA3 0.528 nan 3.960 nan 0.000 0.296 91 G C -3.288 171.558 174.900 -0.090 0.000 1.240 91 G CA 0.629 45.572 45.100 -0.261 0.000 0.872 91 G HN -0.095 7.468 8.290 -1.212 0.000 0.480 92 V N -2.094 117.849 119.914 0.048 0.000 3.204 92 V HA 0.771 nan 4.120 nan 0.000 0.298 92 V C -2.566 173.480 176.094 -0.080 0.000 1.328 92 V CA -1.249 60.948 62.300 -0.172 0.000 1.035 92 V CB 4.291 35.655 31.823 -0.765 0.000 1.095 92 V HN 0.036 8.320 8.190 0.156 0.000 0.442 93 T N 7.697 122.177 114.554 -0.123 0.000 2.881 93 T HA 0.799 nan 4.350 nan 0.000 0.290 93 T C -1.847 172.739 174.700 -0.190 0.000 1.000 93 T CA -0.235 61.807 62.100 -0.096 0.000 0.978 93 T CB 2.162 71.017 68.868 -0.021 0.000 0.997 93 T HN 0.270 8.409 8.240 -0.169 0.000 0.443 94 I N 5.179 125.620 120.570 -0.214 0.000 2.439 94 I HA 0.563 nan 4.170 nan 0.000 0.285 94 I C -2.507 173.553 176.117 -0.095 0.000 1.021 94 I CA -0.944 60.144 61.300 -0.354 0.000 1.091 94 I CB 2.664 40.344 38.000 -0.533 0.000 1.242 94 I HN 0.968 9.090 8.210 -0.147 0.000 0.439 95 K N 8.422 128.737 120.400 -0.142 0.000 2.274 95 K HA 0.587 nan 4.320 nan 0.000 0.262 95 K C -2.406 174.061 176.600 -0.222 0.000 0.961 95 K CA -2.122 54.103 56.287 -0.103 0.000 0.833 95 K CB 2.758 35.208 32.500 -0.083 0.000 1.102 95 K HN 0.832 8.941 8.250 -0.235 0.000 0.436 96 K N 7.695 127.848 120.400 -0.412 0.000 2.201 96 K HA 0.470 nan 4.320 nan 0.000 0.278 96 K C -0.804 175.593 176.600 -0.338 0.000 1.027 96 K CA -0.690 55.255 56.287 -0.570 0.000 0.909 96 K CB 1.360 33.146 32.500 -1.191 0.000 1.062 96 K HN 0.346 8.351 8.250 -0.409 0.000 0.465 97 T N 2.561 116.964 114.554 -0.251 0.000 2.804 97 T HA 0.329 nan 4.350 nan 0.000 0.272 97 T C -0.209 174.407 174.700 -0.141 0.000 0.986 97 T CA -2.605 59.400 62.100 -0.158 0.000 0.999 97 T CB 2.778 71.591 68.868 -0.092 0.000 1.307 97 T HN 0.449 8.533 8.240 -0.260 0.000 0.586 98 N N -0.627 118.025 118.700 -0.080 0.000 2.166 98 N HA -0.131 nan 4.740 nan 0.000 0.186 98 N C 0.632 176.122 175.510 -0.033 0.000 1.019 98 N CA 3.334 56.352 53.050 -0.054 0.000 0.856 98 N CB 0.038 38.511 38.487 -0.022 0.000 0.993 98 N HN 0.237 8.509 8.380 -0.060 0.072 0.426 99 Q N -4.456 115.342 119.800 -0.004 0.000 2.179 99 Q HA 0.195 nan 4.340 nan 0.000 0.244 99 Q C -1.547 174.371 176.000 -0.137 0.000 0.808 99 Q CA -0.089 55.731 55.803 0.028 0.000 0.955 99 Q CB 3.520 32.390 28.738 0.221 0.000 1.141 99 Q HN -0.453 7.720 8.270 0.013 0.105 0.485 100 A N -1.363 121.323 122.820 -0.222 0.000 2.475 100 A HA 0.978 nan 4.320 nan 0.000 0.281 100 A C -2.638 174.763 177.584 -0.306 0.000 1.263 100 A CA -1.868 49.895 52.037 -0.455 0.000 0.776 100 A CB 3.357 22.007 19.000 -0.583 0.000 1.347 100 A HN 0.042 8.111 8.150 -0.135 0.000 0.443 101 L N -1.969 119.081 121.223 -0.288 0.000 2.406 101 L HA 0.604 nan 4.340 nan 0.000 0.272 101 L C -1.366 175.436 176.870 -0.113 0.000 0.980 101 L CA -1.015 53.713 54.840 -0.187 0.000 0.831 101 L CB 2.867 44.904 42.059 -0.037 0.000 1.253 101 L HN 0.477 8.474 8.230 -0.390 0.000 0.406 102 V N 3.580 123.394 119.914 -0.166 0.000 2.370 102 V HA 0.625 nan 4.120 nan 0.000 0.279 102 V C -0.961 175.070 176.094 -0.105 0.000 1.029 102 V CA -0.753 61.523 62.300 -0.039 0.000 0.870 102 V CB 0.436 32.245 31.823 -0.024 0.000 0.984 102 V HN 0.806 8.865 8.190 -0.218 0.000 0.451 103 F N 6.450 126.389 119.950 -0.019 0.000 2.480 103 F HA 0.782 nan 4.527 nan 0.000 0.329 103 F C -0.761 175.076 175.800 0.061 0.000 1.091 103 F CA -2.245 55.764 58.000 0.015 0.000 0.972 103 F CB 3.666 42.791 39.000 0.208 0.000 1.150 103 F HN 1.018 9.541 8.300 0.373 0.000 0.467 104 G N 0.460 109.338 108.800 0.131 0.000 2.739 104 G HA2 0.563 nan 3.960 nan 0.000 0.291 104 G HA3 0.563 nan 3.960 nan 0.000 0.291 104 G C -2.818 172.109 174.900 0.045 0.000 1.478 104 G CA -0.332 44.872 45.100 0.173 0.000 1.062 104 G HN 0.495 8.760 8.290 -0.042 0.000 0.532 105 F N 5.489 125.605 119.950 0.276 0.000 2.436 105 F HA 0.817 nan 4.527 nan 0.000 0.340 105 F C -1.404 174.538 175.800 0.236 0.000 1.113 105 F CA -1.347 56.765 58.000 0.186 0.000 1.022 105 F CB 3.077 42.138 39.000 0.103 0.000 1.128 105 F HN 0.764 9.380 8.300 0.527 0.000 0.466 106 Y N -0.614 119.852 120.300 0.277 0.000 2.605 106 Y HA 0.531 nan 4.550 nan 0.000 0.343 106 Y C -2.808 173.183 175.900 0.151 0.000 1.036 106 Y CA -2.577 55.629 58.100 0.176 0.000 1.065 106 Y CB 3.371 41.901 38.460 0.117 0.000 1.288 106 Y HN 0.752 9.092 8.280 0.100 0.000 0.481 107 D N -0.398 120.103 120.400 0.168 0.000 2.645 107 D HA 0.304 nan 4.640 nan 0.000 0.228 107 D C -0.848 175.556 176.300 0.174 0.000 1.148 107 D CA -1.023 53.013 54.000 0.061 0.000 0.860 107 D CB 4.307 45.122 40.800 0.024 0.000 1.548 107 D HN -0.198 8.340 8.370 0.279 0.000 0.460 108 E N 0.784 121.059 120.200 0.125 0.000 2.459 108 E HA -0.016 nan 4.350 nan 0.000 0.264 108 E C -1.073 175.568 176.600 0.069 0.000 1.055 108 E CA -0.832 55.638 56.400 0.116 0.000 0.957 108 E CB -0.334 29.408 29.700 0.070 0.000 0.952 108 E HN -0.179 8.224 8.360 0.071 0.000 0.448 112 G N 0.885 109.348 108.800 -0.562 0.000 2.442 112 G HA2 -0.296 nan 3.960 nan 0.000 0.219 112 G HA3 -0.296 nan 3.960 nan 0.000 0.219 112 G C 0.380 175.097 174.900 -0.305 0.000 1.141 112 G CA 1.971 46.764 45.100 -0.511 0.000 0.763 112 G HN 0.571 8.743 8.290 -0.196 0.000 0.554 113 G N 0.961 109.648 108.800 -0.189 0.000 2.422 113 G HA2 -0.287 nan 3.960 nan 0.000 0.218 113 G HA3 -0.287 nan 3.960 nan 0.000 0.218 113 G C 1.601 176.427 174.900 -0.123 0.000 1.146 113 G CA 1.541 46.573 45.100 -0.114 0.000 0.769 113 G HN 0.320 8.483 8.290 -0.173 0.023 0.547 114 Q N 0.980 120.680 119.800 -0.165 0.000 2.123 114 Q HA -0.212 nan 4.340 nan 0.000 0.199 114 Q C 2.048 177.978 176.000 -0.117 0.000 0.966 114 Q CA 2.925 58.657 55.803 -0.118 0.000 0.845 114 Q CB 0.023 28.698 28.738 -0.104 0.000 0.907 114 Q HN -0.506 7.551 8.270 -0.208 0.088 0.439 115 C N 1.009 120.172 119.300 -0.228 0.000 2.453 115 C HA -0.337 nan 4.460 nan 0.000 0.277 115 C C 1.702 176.658 174.990 -0.057 0.000 1.262 115 C CA 3.666 62.605 59.018 -0.131 0.000 1.718 115 C CB -1.257 26.349 27.740 -0.224 0.000 2.031 115 C HN 0.184 8.173 8.230 -0.402 0.000 0.480 116 N N 0.532 119.182 118.700 -0.084 0.000 2.061 116 N HA -0.319 nan 4.740 nan 0.000 0.193 116 N C 2.181 177.681 175.510 -0.018 0.000 1.030 116 N CA 3.135 56.162 53.050 -0.038 0.000 0.856 116 N CB -0.862 37.601 38.487 -0.040 0.000 1.023 116 N HN 0.161 8.346 8.380 -0.148 0.106 0.424 117 L N -0.212 120.997 121.223 -0.023 0.000 1.989 117 L HA -0.279 nan 4.340 nan 0.000 0.211 117 L C 1.724 178.605 176.870 0.019 0.000 1.071 117 L CA 3.433 58.271 54.840 -0.003 0.000 0.749 117 L CB -0.170 41.885 42.059 -0.008 0.000 0.890 117 L HN -0.183 8.021 8.230 -0.045 0.000 0.431 118 V N -4.180 115.750 119.914 0.027 0.000 2.343 118 V HA -0.380 nan 4.120 nan 0.000 0.247 118 V C 2.032 178.171 176.094 0.075 0.000 1.051 118 V CA 3.590 65.926 62.300 0.060 0.000 1.036 118 V CB -1.259 30.611 31.823 0.079 0.000 0.654 118 V HN -0.491 7.707 8.190 0.013 0.000 0.451 119 V N 0.868 120.816 119.914 0.057 0.000 2.323 119 V HA -0.436 nan 4.120 nan 0.000 0.244 119 V C 2.210 178.323 176.094 0.030 0.000 1.041 119 V CA 4.577 66.907 62.300 0.050 0.000 1.025 119 V CB -0.968 30.872 31.823 0.029 0.000 0.656 119 V HN -0.036 8.179 8.190 0.043 0.000 0.451 120 E N -1.313 118.897 120.200 0.018 0.000 2.107 120 E HA -0.328 nan 4.350 nan 0.000 0.191 120 E C 2.370 178.987 176.600 0.028 0.000 0.982 120 E CA 3.341 59.747 56.400 0.010 0.000 0.809 120 E CB -0.281 29.421 29.700 0.002 0.000 0.756 120 E HN 0.137 8.506 8.360 0.015 0.000 0.459 121 R N -0.628 119.899 120.500 0.045 0.000 2.092 121 R HA -0.270 nan 4.340 nan 0.000 0.231 121 R C 2.192 178.557 176.300 0.109 0.000 1.119 121 R CA 2.979 59.119 56.100 0.068 0.000 0.970 121 R CB -0.416 29.922 30.300 0.062 0.000 0.864 121 R HN 0.134 8.428 8.270 0.041 0.000 0.440 122 L N -0.030 121.260 121.223 0.112 0.000 2.056 122 L HA -0.194 nan 4.340 nan 0.000 0.207 122 L C 1.638 178.553 176.870 0.074 0.000 1.078 122 L CA 2.817 57.734 54.840 0.129 0.000 0.749 122 L CB -0.531 41.599 42.059 0.119 0.000 0.901 122 L HN -0.572 7.716 8.230 0.097 0.000 0.433 123 G N -1.846 106.973 108.800 0.033 0.000 2.440 123 G HA2 -0.458 nan 3.960 nan 0.000 0.218 123 G HA3 -0.458 nan 3.960 nan 0.000 0.218 123 G C 0.950 175.842 174.900 -0.014 0.000 1.154 123 G CA 2.538 47.631 45.100 -0.012 0.000 0.767 123 G HN 0.142 8.453 8.290 0.036 0.000 0.552 124 D N 2.621 123.031 120.400 0.017 0.000 2.144 124 D HA -0.200 nan 4.640 nan 0.000 0.200 124 D C 1.832 178.145 176.300 0.021 0.000 0.978 124 D CA 3.273 57.281 54.000 0.013 0.000 0.833 124 D CB -0.273 40.546 40.800 0.032 0.000 0.961 124 D HN 0.005 8.391 8.370 0.033 0.004 0.470 125 Y N 1.551 121.834 120.300 -0.027 0.000 2.200 125 Y HA -0.350 nan 4.550 nan 0.000 0.290 125 Y C 1.621 177.480 175.900 -0.069 0.000 1.137 125 Y CA 3.498 61.581 58.100 -0.028 0.000 1.163 125 Y CB 0.133 38.594 38.460 0.001 0.000 0.988 125 Y HN -0.436 7.881 8.280 0.192 0.078 0.518 126 L N -1.297 119.810 121.223 -0.193 0.000 2.046 126 L HA -0.506 nan 4.340 nan 0.000 0.208 126 L C 2.225 178.979 176.870 -0.194 0.000 1.077 126 L CA 3.520 58.217 54.840 -0.238 0.000 0.747 126 L CB -0.364 41.643 42.059 -0.088 0.000 0.896 126 L HN 0.143 8.365 8.230 -0.013 0.000 0.432 127 I N -0.911 119.578 120.570 -0.134 0.000 2.163 127 I HA -0.589 nan 4.170 nan 0.000 0.243 127 I C 2.739 178.778 176.117 -0.130 0.000 1.085 127 I CA 4.242 65.478 61.300 -0.107 0.000 1.347 127 I CB -0.313 37.638 38.000 -0.082 0.000 1.044 127 I HN 0.190 8.336 8.210 -0.105 0.000 0.408 128 E N 0.189 120.287 120.200 -0.169 0.000 2.268 128 E HA -0.265 nan 4.350 nan 0.000 0.195 128 E C 1.413 177.883 176.600 -0.217 0.000 0.995 128 E CA 2.713 59.015 56.400 -0.164 0.000 0.836 128 E CB -0.169 29.448 29.700 -0.138 0.000 0.763 128 E HN -0.088 8.169 8.360 -0.171 0.000 0.491 129 S N -2.366 113.131 115.700 -0.338 0.000 2.631 129 S HA 0.031 nan 4.470 nan 0.000 0.217 129 S C -1.289 173.221 174.600 -0.149 0.000 0.958 129 S CA 0.661 58.678 58.200 -0.306 0.000 0.920 129 S CB -0.066 62.838 63.200 -0.493 0.000 0.776 129 S HN -0.536 7.386 8.310 -0.411 0.141 0.517 130 E N -3.693 116.440 120.200 -0.112 0.000 3.181 130 E HA -0.424 nan 4.350 nan 0.000 0.293 130 E C -0.908 175.690 176.600 -0.004 0.000 0.936 130 E CA 1.090 57.460 56.400 -0.050 0.000 0.975 130 E CB -1.247 28.432 29.700 -0.034 0.000 1.496 130 E HN -0.375 7.691 8.360 -0.133 0.214 0.429 131 L N 0.000 121.224 121.223 0.001 0.000 2.949 131 L HA 0.000 nan 4.340 nan 0.000 0.249 131 L CA 0.000 54.908 54.840 0.113 0.000 0.813 131 L CB 0.000 42.190 42.059 0.218 0.000 0.961 131 L HN 0.000 8.059 8.230 -0.061 0.134 0.502