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_C 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 0.163 0.000 1.165 13 L CA 0.000 54.918 54.840 0.130 0.000 0.813 13 L CB 0.000 42.181 42.059 0.204 0.000 0.961 14 K N 2.063 122.525 120.400 0.104 0.000 2.324 14 K HA 0.763 5.083 4.320 0.000 0.000 0.253 14 K C 0.020 176.672 176.600 0.087 0.000 0.932 14 K CA -0.770 55.574 56.287 0.095 0.000 0.799 14 K CB 2.928 35.455 32.500 0.044 0.000 1.154 14 K HN 0.673 nan 8.250 nan 0.000 0.425 15 G N 2.835 111.691 108.800 0.093 0.000 4.713 15 G HA2 0.281 4.241 3.960 0.000 0.000 0.318 15 G HA3 0.281 4.241 3.960 0.000 0.000 0.318 15 G C -2.148 172.785 174.900 0.055 0.000 1.435 15 G CA -1.114 44.024 45.100 0.064 0.000 0.965 15 G HN 0.261 nan 8.290 nan 0.000 0.542 16 P HA -0.058 nan 4.420 nan 0.000 0.218 16 P C 1.344 178.662 177.300 0.031 0.000 1.149 16 P CA 1.084 64.205 63.100 0.036 0.000 0.817 16 P CB 0.510 32.226 31.700 0.027 0.000 0.785 17 E N -1.289 118.928 120.200 0.028 0.000 2.447 17 E HA 0.089 4.439 4.350 0.000 0.000 0.195 17 E C 0.345 176.961 176.600 0.026 0.000 1.028 17 E CA -0.247 56.167 56.400 0.022 0.000 0.876 17 E CB -0.070 29.639 29.700 0.016 0.000 0.885 17 E HN 0.248 nan 8.360 nan 0.000 0.500 18 L N 2.089 123.332 121.223 0.034 0.000 2.490 18 L HA 0.094 4.434 4.340 0.000 0.000 0.274 18 L C 0.513 177.417 176.870 0.055 0.000 1.201 18 L CA 0.377 55.242 54.840 0.041 0.000 0.869 18 L CB 0.329 42.413 42.059 0.042 0.000 1.123 18 L HN -0.066 nan 8.230 nan 0.000 0.484 19 R N 4.657 125.200 120.500 0.071 0.000 2.343 19 R HA 0.619 4.959 4.340 0.000 0.000 0.320 19 R C -0.876 175.546 176.300 0.204 0.000 0.956 19 R CA -0.588 55.581 56.100 0.116 0.000 0.836 19 R CB 1.599 31.936 30.300 0.061 0.000 1.151 19 R HN 0.534 nan 8.270 nan 0.000 0.450 20 I N 3.806 124.492 120.570 0.194 0.000 2.509 20 I HA 0.300 4.470 4.170 0.000 0.000 0.293 20 I C -0.862 175.272 176.117 0.028 0.000 1.020 20 I CA -1.179 60.195 61.300 0.122 0.000 1.088 20 I CB 2.119 40.151 38.000 0.054 0.000 1.267 20 I HN 0.275 nan 8.210 nan 0.000 0.430 21 L N 7.597 128.682 121.223 -0.231 0.000 2.317 21 L HA 0.636 4.976 4.340 0.000 0.000 0.281 21 L C -1.051 175.679 176.870 -0.234 0.000 1.024 21 L CA -0.085 54.469 54.840 -0.477 0.000 0.810 21 L CB 1.328 42.679 42.059 -1.180 0.000 1.240 21 L HN 0.406 nan 8.230 nan 0.000 0.427 22 I N 5.805 126.288 120.570 -0.145 0.000 2.476 22 I HA 0.352 4.522 4.170 0.000 0.000 0.281 22 I C -1.086 175.012 176.117 -0.031 0.000 1.040 22 I CA -0.676 60.594 61.300 -0.049 0.000 1.094 22 I CB 1.864 39.885 38.000 0.034 0.000 1.219 22 I HN 0.261 nan 8.210 nan 0.000 0.450 23 V N 5.954 125.833 119.914 -0.057 0.000 2.398 23 V HA 0.419 4.539 4.120 0.000 0.000 0.286 23 V C -0.526 175.566 176.094 -0.004 0.000 1.026 23 V CA -0.560 61.694 62.300 -0.076 0.000 0.868 23 V CB 1.283 33.041 31.823 -0.109 0.000 0.982 23 V HN 0.808 nan 8.190 nan 0.000 0.443 24 H N 2.604 121.666 119.070 -0.013 0.000 2.821 24 H HA 0.901 5.457 4.556 0.000 0.000 0.373 24 H C -0.234 175.113 175.328 0.032 0.000 1.165 24 H CA -0.312 55.743 56.048 0.011 0.000 1.154 24 H CB 1.541 31.321 29.762 0.030 0.000 1.765 24 H HN 0.753 nan 8.280 nan 0.000 0.549 25 A N 1.903 124.833 122.820 0.183 0.000 2.259 25 A HA 0.411 4.731 4.320 0.000 0.000 0.278 25 A C 0.907 178.649 177.584 0.263 0.000 1.107 25 A CA -0.696 51.444 52.037 0.171 0.000 0.828 25 A CB 0.478 19.606 19.000 0.213 0.000 1.111 25 A HN 0.908 nan 8.150 nan 0.000 0.498 26 R N -1.647 118.959 120.500 0.177 0.000 2.335 26 R HA 0.133 4.473 4.340 0.000 0.000 0.210 26 R C -0.779 175.525 176.300 0.007 0.000 0.892 26 R CA 0.010 56.160 56.100 0.084 0.000 1.048 26 R CB 0.101 30.372 30.300 -0.047 0.000 1.067 26 R HN 0.717 nan 8.270 nan 0.000 0.524 27 Y N 1.879 122.238 120.300 0.098 0.000 2.411 27 Y HA 0.046 4.596 4.550 -0.000 0.000 0.333 27 Y C 0.765 176.714 175.900 0.082 0.000 1.186 27 Y CA -0.108 58.042 58.100 0.083 0.000 1.381 27 Y CB 0.440 38.952 38.460 0.087 0.000 1.273 27 Y HN 0.103 nan 8.280 nan 0.000 0.546 28 N N 1.955 120.772 118.700 0.196 0.000 2.746 28 N HA -0.222 4.518 4.740 0.000 0.000 0.250 28 N C 0.517 176.083 175.510 0.094 0.000 1.055 28 N CA 0.224 53.355 53.050 0.135 0.000 0.699 28 N CB -0.859 37.716 38.487 0.147 0.000 0.919 28 N HN 0.630 nan 8.380 nan 0.000 0.548 29 L N 1.035 122.296 121.223 0.064 0.000 2.261 29 L HA -0.163 4.177 4.340 0.000 0.000 0.216 29 L C 2.439 179.322 176.870 0.022 0.000 1.114 29 L CA 1.811 56.673 54.840 0.036 0.000 0.777 29 L CB -0.051 42.020 42.059 0.019 0.000 0.910 29 L HN 0.341 nan 8.230 nan 0.000 0.440 30 Q N -1.540 118.278 119.800 0.031 0.000 2.167 30 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 30 Q C 2.142 178.156 176.000 0.022 0.000 0.970 30 Q CA 1.435 57.252 55.803 0.023 0.000 0.855 30 Q CB -0.283 28.472 28.738 0.028 0.000 0.911 30 Q HN 0.591 nan 8.270 nan 0.000 0.438 31 A N 0.615 123.458 122.820 0.038 0.000 1.997 31 A HA 0.069 4.389 4.320 0.000 0.000 0.212 31 A C 2.002 179.609 177.584 0.037 0.000 1.178 31 A CA 0.123 52.184 52.037 0.041 0.000 0.698 31 A CB -0.153 18.885 19.000 0.063 0.000 0.842 31 A HN 0.204 nan 8.150 nan 0.000 0.458 32 I N -0.054 120.539 120.570 0.039 0.000 2.252 32 I HA -0.238 3.932 4.170 0.000 0.000 0.245 32 I C 2.447 178.530 176.117 -0.056 0.000 1.102 32 I CA 1.386 62.696 61.300 0.016 0.000 1.385 32 I CB -0.363 37.651 38.000 0.024 0.000 1.064 32 I HN 0.433 nan 8.210 nan 0.000 0.414 33 E N 0.727 120.886 120.200 -0.067 0.000 2.038 33 E HA -0.221 4.129 4.350 0.000 0.000 0.195 33 E C -0.470 176.094 176.600 -0.059 0.000 1.000 33 E CA 1.473 57.822 56.400 -0.085 0.000 0.803 33 E CB -1.173 28.494 29.700 -0.056 0.000 0.750 33 E HN 0.432 nan 8.360 nan 0.000 0.448 34 P HA -0.166 nan 4.420 nan 0.000 0.216 34 P C 1.329 178.594 177.300 -0.059 0.000 1.150 34 P CA 0.897 63.968 63.100 -0.048 0.000 0.837 34 P CB 0.070 31.743 31.700 -0.045 0.000 0.786 35 L N -0.862 120.339 121.223 -0.036 0.000 1.994 35 L HA -0.141 4.199 4.340 0.000 0.000 0.208 35 L C 2.430 179.314 176.870 0.024 0.000 1.071 35 L CA 1.788 56.622 54.840 -0.010 0.000 0.745 35 L CB -1.566 40.569 42.059 0.126 0.000 0.892 35 L HN -0.139 nan 8.230 nan 0.000 0.431 36 V N -0.867 119.052 119.914 0.009 0.000 2.295 36 V HA -0.300 3.820 4.120 0.000 0.000 0.246 36 V C 2.591 178.683 176.094 -0.004 0.000 1.049 36 V CA 1.564 63.866 62.300 0.003 0.000 1.024 36 V CB -0.538 31.229 31.823 -0.093 0.000 0.648 36 V HN 0.322 nan 8.190 nan 0.000 0.447 37 K N 0.928 121.311 120.400 -0.029 0.000 2.001 37 K HA -0.159 4.161 4.320 0.000 0.000 0.214 37 K C 2.161 178.746 176.600 -0.024 0.000 1.050 37 K CA 1.857 58.129 56.287 -0.025 0.000 0.934 37 K CB -1.349 31.130 32.500 -0.034 0.000 0.718 37 K HN 0.475 nan 8.250 nan 0.000 0.443 38 G N -0.168 108.602 108.800 -0.050 0.000 2.442 38 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 38 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 38 G C 1.587 176.464 174.900 -0.040 0.000 1.141 38 G CA 1.271 46.329 45.100 -0.071 0.000 0.763 38 G HN 0.428 nan 8.290 nan 0.000 0.554 39 A N 0.095 122.911 122.820 -0.008 0.000 1.858 39 A HA 0.066 4.386 4.320 0.000 0.000 0.216 39 A C 2.640 180.250 177.584 0.043 0.000 1.190 39 A CA 1.985 54.048 52.037 0.044 0.000 0.617 39 A CB -0.783 18.288 19.000 0.117 0.000 0.827 39 A HN 0.268 nan 8.150 nan 0.000 0.443 40 V N -0.201 119.734 119.914 0.036 0.000 2.237 40 V HA -0.281 3.839 4.120 0.000 0.000 0.245 40 V C 2.522 178.638 176.094 0.035 0.000 1.046 40 V CA 2.510 64.832 62.300 0.037 0.000 1.007 40 V CB -0.947 30.894 31.823 0.029 0.000 0.638 40 V HN 0.655 nan 8.190 nan 0.000 0.445 41 E N 0.265 120.477 120.200 0.021 0.000 2.065 41 E HA -0.247 4.103 4.350 0.000 0.000 0.201 41 E C 2.299 178.921 176.600 0.036 0.000 1.016 41 E CA 2.428 58.839 56.400 0.018 0.000 0.818 41 E CB -0.569 29.131 29.700 -0.000 0.000 0.749 41 E HN 0.621 nan 8.360 nan 0.000 0.453 42 T N 0.215 114.795 114.554 0.043 0.000 2.720 42 T HA -0.198 4.152 4.350 0.000 0.000 0.268 42 T C 1.864 176.672 174.700 0.179 0.000 1.037 42 T CA 1.726 63.879 62.100 0.089 0.000 1.144 42 T CB -0.215 68.703 68.868 0.082 0.000 0.864 42 T HN 0.179 nan 8.240 nan 0.000 0.444 43 M N 0.236 119.921 119.600 0.141 0.000 2.086 43 M HA -0.046 4.434 4.480 0.000 0.000 0.261 43 M C 2.211 178.600 176.300 0.147 0.000 1.067 43 M CA 1.417 56.815 55.300 0.162 0.000 1.116 43 M CB -0.496 32.147 32.600 0.073 0.000 1.348 43 M HN 0.178 nan 8.290 nan 0.000 0.407 44 I N 0.618 121.240 120.570 0.087 0.000 2.090 44 I HA -0.251 3.919 4.170 0.000 0.000 0.236 44 I C 2.060 178.205 176.117 0.046 0.000 1.064 44 I CA 1.923 63.259 61.300 0.060 0.000 1.324 44 I CB -1.460 36.564 38.000 0.040 0.000 1.044 44 I HN 0.379 nan 8.210 nan 0.000 0.399 45 E N 0.358 120.578 120.200 0.033 0.000 2.338 45 E HA -0.148 4.202 4.350 0.000 0.000 0.197 45 E C 1.733 178.315 176.600 -0.030 0.000 1.007 45 E CA 0.658 57.060 56.400 0.005 0.000 0.849 45 E CB 0.161 29.861 29.700 0.001 0.000 0.774 45 E HN 0.378 nan 8.360 nan 0.000 0.506 46 K N -0.515 119.860 120.400 -0.042 0.000 2.435 46 K HA 0.119 4.439 4.320 0.000 0.000 0.199 46 K C 0.582 176.907 176.600 -0.459 0.000 1.153 46 K CA 0.540 56.687 56.287 -0.233 0.000 0.974 46 K CB 0.600 32.931 32.500 -0.282 0.000 0.997 46 K HN 0.176 nan 8.250 nan 0.000 0.547 47 H N 0.515 119.591 119.070 0.011 0.000 2.785 47 H HA 0.158 4.714 4.556 -0.000 0.000 0.268 47 H C -0.826 174.510 175.328 0.014 0.000 1.153 47 H CA -0.385 55.671 56.048 0.014 0.000 1.111 47 H CB 0.566 30.339 29.762 0.019 0.000 1.633 47 H HN -0.001 nan 8.280 nan 0.000 0.576 48 D N 0.219 120.662 120.400 0.073 0.000 2.772 48 D HA -0.149 4.491 4.640 0.000 0.000 0.233 48 D C -0.449 175.890 176.300 0.065 0.000 1.143 48 D CA 0.424 54.455 54.000 0.052 0.000 0.700 48 D CB -1.680 39.140 40.800 0.034 0.000 1.076 48 D HN 0.183 nan 8.370 nan 0.000 0.430 49 V N 0.176 120.138 119.914 0.082 0.000 2.649 49 V HA 0.081 4.201 4.120 0.000 0.000 0.292 49 V C 1.127 177.252 176.094 0.052 0.000 1.055 49 V CA -0.180 62.161 62.300 0.068 0.000 1.023 49 V CB 1.405 33.272 31.823 0.072 0.000 0.992 49 V HN -0.014 nan 8.190 nan 0.000 0.480 50 K N 3.740 124.167 120.400 0.045 0.000 2.258 50 K HA 0.286 4.606 4.320 0.000 0.000 0.284 50 K C 0.998 177.622 176.600 0.040 0.000 1.051 50 K CA -0.345 55.964 56.287 0.037 0.000 0.923 50 K CB 1.166 33.685 32.500 0.031 0.000 1.046 50 K HN 0.568 nan 8.250 nan 0.000 0.474 51 L N 2.858 124.102 121.223 0.036 0.000 2.089 51 L HA -0.302 4.038 4.340 0.000 0.000 0.213 51 L C 1.276 178.170 176.870 0.039 0.000 1.079 51 L CA 1.814 56.676 54.840 0.036 0.000 0.758 51 L CB 0.022 42.099 42.059 0.030 0.000 0.891 51 L HN 0.683 nan 8.230 nan 0.000 0.433 52 E N -0.602 119.619 120.200 0.035 0.000 2.268 52 E HA -0.158 4.192 4.350 0.000 0.000 0.195 52 E C 1.074 177.701 176.600 0.045 0.000 0.995 52 E CA 0.988 57.409 56.400 0.036 0.000 0.836 52 E CB -0.306 29.410 29.700 0.027 0.000 0.763 52 E HN 0.590 nan 8.360 nan 0.000 0.491 53 N N 0.336 119.065 118.700 0.050 0.000 2.322 53 N HA 0.184 4.924 4.740 0.000 0.000 0.216 53 N C -0.705 174.860 175.510 0.091 0.000 1.144 53 N CA -0.056 53.032 53.050 0.063 0.000 0.830 53 N CB 0.379 38.898 38.487 0.053 0.000 1.034 53 N HN 0.072 nan 8.380 nan 0.000 0.484 54 I N 0.760 121.381 120.570 0.085 0.000 2.476 54 I HA 0.198 4.368 4.170 0.000 0.000 0.281 54 I C -1.079 175.090 176.117 0.087 0.000 1.040 54 I CA -0.811 60.541 61.300 0.085 0.000 1.094 54 I CB 1.404 39.440 38.000 0.061 0.000 1.219 54 I HN -0.122 nan 8.210 nan 0.000 0.450 55 D N 7.303 127.769 120.400 0.109 0.000 2.210 55 D HA 0.531 5.171 4.640 0.000 0.000 0.249 55 D C -0.187 176.132 176.300 0.031 0.000 1.062 55 D CA 0.090 54.145 54.000 0.093 0.000 0.891 55 D CB 2.192 43.096 40.800 0.173 0.000 1.186 55 D HN 0.301 nan 8.370 nan 0.000 0.432 56 I N 2.613 123.208 120.570 0.042 0.000 2.466 56 I HA 0.132 4.302 4.170 0.000 0.000 0.279 56 I C 0.168 176.299 176.117 0.024 0.000 1.033 56 I CA -0.700 60.630 61.300 0.050 0.000 1.123 56 I CB 1.039 39.097 38.000 0.097 0.000 1.237 56 I HN 0.059 nan 8.210 nan 0.000 0.460 57 E N 4.202 124.382 120.200 -0.034 0.000 2.254 57 E HA 0.682 5.032 4.350 0.000 0.000 0.258 57 E C -0.361 176.103 176.600 -0.227 0.000 1.033 57 E CA -0.568 55.781 56.400 -0.085 0.000 0.893 57 E CB 2.136 31.788 29.700 -0.079 0.000 1.204 57 E HN 0.537 nan 8.360 nan 0.000 0.425 58 S N -1.241 114.303 115.700 -0.259 0.000 2.570 58 S HA 0.671 5.141 4.470 0.000 0.000 0.270 58 S C -0.664 173.812 174.600 -0.206 0.000 1.149 58 S CA -0.681 57.255 58.200 -0.440 0.000 0.837 58 S CB 1.209 64.074 63.200 -0.557 0.000 1.124 58 S HN 0.474 nan 8.310 nan 0.000 0.465 59 V N -1.706 118.113 119.914 -0.159 0.000 3.130 59 V HA 0.704 4.825 4.120 0.000 0.000 0.310 59 V C -2.543 173.561 176.094 0.017 0.000 1.158 59 V CA -2.339 59.935 62.300 -0.043 0.000 1.029 59 V CB 0.835 32.649 31.823 -0.014 0.000 1.057 59 V HN 0.625 nan 8.190 nan 0.000 0.436 60 P HA 0.109 nan 4.420 nan 0.000 0.213 60 P C 0.627 178.113 177.300 0.310 0.000 1.170 60 P CA 2.236 65.414 63.100 0.130 0.000 0.902 60 P CB -0.004 31.799 31.700 0.170 0.000 0.789 61 G N -3.131 105.882 108.800 0.354 0.000 2.766 61 G HA2 0.328 4.288 3.960 0.000 0.000 0.288 61 G HA3 0.328 4.288 3.960 0.000 0.000 0.288 61 G C 0.576 175.613 174.900 0.228 0.000 1.408 61 G CA -0.114 45.226 45.100 0.400 0.000 0.852 61 G HN -0.173 nan 8.290 nan 0.000 0.487 62 S N -0.613 115.195 115.700 0.181 0.000 2.402 62 S HA -0.141 4.329 4.470 0.000 0.000 0.233 62 S C 1.577 176.245 174.600 0.113 0.000 1.030 62 S CA 1.475 59.742 58.200 0.113 0.000 1.003 62 S CB -0.284 62.965 63.200 0.083 0.000 0.813 62 S HN 0.587 nan 8.310 nan 0.000 0.477 63 W N 2.318 123.620 121.300 0.005 0.000 2.363 63 W HA -0.141 4.519 4.660 -0.000 0.000 0.296 63 W C 0.929 177.450 176.519 0.003 0.000 1.212 63 W CA 1.366 58.709 57.345 -0.003 0.000 1.260 63 W CB -0.151 29.315 29.460 0.011 0.000 1.131 63 W HN 0.299 nan 8.180 nan 0.000 0.530 64 E N 0.514 120.749 120.200 0.059 0.000 2.502 64 E HA -0.102 4.248 4.350 0.000 0.000 0.194 64 E C 1.825 178.365 176.600 -0.100 0.000 1.062 64 E CA 0.173 56.551 56.400 -0.038 0.000 0.867 64 E CB -0.500 29.247 29.700 0.079 0.000 0.888 64 E HN 0.062 nan 8.360 nan 0.000 0.510 65 L N 0.942 122.104 121.223 -0.102 0.000 1.989 65 L HA -0.133 4.207 4.340 0.000 0.000 0.211 65 L C -0.780 176.001 176.870 -0.148 0.000 1.071 65 L CA 2.021 56.796 54.840 -0.108 0.000 0.749 65 L CB -1.449 40.554 42.059 -0.094 0.000 0.890 65 L HN 0.130 nan 8.230 nan 0.000 0.431 66 P HA -0.186 nan 4.420 nan 0.000 0.215 66 P C 1.641 178.844 177.300 -0.161 0.000 1.157 66 P CA 1.402 64.385 63.100 -0.195 0.000 0.868 66 P CB -0.039 31.506 31.700 -0.259 0.000 0.788 67 Q N -1.125 118.569 119.800 -0.177 0.000 2.123 67 Q HA -0.049 4.291 4.340 0.000 0.000 0.199 67 Q C 2.406 178.359 176.000 -0.079 0.000 0.966 67 Q CA 1.551 57.285 55.803 -0.115 0.000 0.845 67 Q CB -1.003 27.673 28.738 -0.104 0.000 0.907 67 Q HN 0.274 nan 8.270 nan 0.000 0.439 68 G N 1.471 110.222 108.800 -0.081 0.000 2.440 68 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 68 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 68 G C 1.463 176.321 174.900 -0.069 0.000 1.154 68 G CA 0.615 45.676 45.100 -0.064 0.000 0.767 68 G HN 0.209 nan 8.290 nan 0.000 0.552 69 I N -0.026 120.491 120.570 -0.088 0.000 2.202 69 I HA -0.117 4.053 4.170 0.000 0.000 0.242 69 I C 2.828 178.909 176.117 -0.060 0.000 1.091 69 I CA 1.142 62.387 61.300 -0.092 0.000 1.368 69 I CB -0.283 37.652 38.000 -0.108 0.000 1.058 69 I HN 0.119 nan 8.210 nan 0.000 0.410 70 R N 1.297 121.761 120.500 -0.059 0.000 2.105 70 R HA -0.213 4.127 4.340 0.000 0.000 0.239 70 R C 2.330 178.621 176.300 -0.015 0.000 1.135 70 R CA 1.720 57.797 56.100 -0.038 0.000 0.967 70 R CB -0.229 30.042 30.300 -0.049 0.000 0.861 70 R HN 0.375 nan 8.270 nan 0.000 0.442 71 A N 0.105 122.915 122.820 -0.017 0.000 1.858 71 A HA -0.128 4.192 4.320 0.000 0.000 0.216 71 A C 2.227 179.826 177.584 0.025 0.000 1.190 71 A CA 1.888 53.925 52.037 0.001 0.000 0.617 71 A CB -0.666 18.331 19.000 -0.004 0.000 0.827 71 A HN 0.433 nan 8.150 nan 0.000 0.443 72 S N 0.059 115.777 115.700 0.029 0.000 2.370 72 S HA -0.127 4.343 4.470 0.000 0.000 0.226 72 S C 1.769 176.478 174.600 0.182 0.000 1.033 72 S CA 1.396 59.652 58.200 0.094 0.000 1.011 72 S CB -0.396 62.827 63.200 0.038 0.000 0.852 72 S HN 0.455 nan 8.310 nan 0.000 0.457 73 I N 1.887 122.532 120.570 0.124 0.000 2.335 73 I HA -0.157 4.013 4.170 0.000 0.000 0.251 73 I C 2.523 178.695 176.117 0.093 0.000 1.129 73 I CA 1.041 62.432 61.300 0.151 0.000 1.402 73 I CB -1.664 36.378 38.000 0.070 0.000 1.069 73 I HN 0.240 nan 8.210 nan 0.000 0.424 74 A N 0.563 123.417 122.820 0.057 0.000 1.970 74 A HA -0.099 4.221 4.320 0.000 0.000 0.216 74 A C 2.403 180.001 177.584 0.023 0.000 1.170 74 A CA 0.644 52.698 52.037 0.029 0.000 0.645 74 A CB -0.156 18.854 19.000 0.017 0.000 0.816 74 A HN 0.235 nan 8.150 nan 0.000 0.447 75 R N 0.549 121.073 120.500 0.039 0.000 2.082 75 R HA 0.032 4.372 4.340 0.000 0.000 0.218 75 R C 0.155 176.446 176.300 -0.015 0.000 1.171 75 R CA 0.815 56.928 56.100 0.022 0.000 0.914 75 R CB -1.051 29.275 30.300 0.043 0.000 0.806 75 R HN 0.500 nan 8.270 nan 0.000 0.453 76 N N 0.562 119.241 118.700 -0.036 0.000 2.476 76 N HA 0.147 4.887 4.740 0.000 0.000 0.287 76 N C -0.385 174.933 175.510 -0.320 0.000 1.262 76 N CA -0.015 52.903 53.050 -0.220 0.000 0.980 76 N CB 0.459 38.716 38.487 -0.382 0.000 1.163 76 N HN 0.011 nan 8.380 nan 0.000 0.592 77 T N 0.685 114.950 114.554 -0.483 0.000 2.807 77 T HA 0.537 4.887 4.350 0.000 0.000 0.279 77 T C -1.014 173.365 174.700 -0.534 0.000 0.993 77 T CA -0.273 61.620 62.100 -0.345 0.000 0.970 77 T CB 0.208 68.971 68.868 -0.176 0.000 0.950 77 T HN 0.237 nan 8.240 nan 0.000 0.441 78 Y N 0.294 120.589 120.300 -0.008 0.000 2.576 78 Y HA 0.390 4.940 4.550 0.000 0.000 0.346 78 Y C 1.076 176.971 175.900 -0.009 0.000 1.018 78 Y CA -1.187 56.909 58.100 -0.007 0.000 1.050 78 Y CB 1.506 39.961 38.460 -0.009 0.000 1.280 78 Y HN 0.568 nan 8.280 nan 0.000 0.474 79 D N 0.621 121.119 120.400 0.163 0.000 2.327 79 D HA 0.330 4.970 4.640 0.000 0.000 0.205 79 D C 0.021 176.360 176.300 0.066 0.000 0.989 79 D CA 0.740 54.789 54.000 0.082 0.000 0.873 79 D CB 0.759 41.592 40.800 0.056 0.000 0.955 79 D HN 0.476 nan 8.370 nan 0.000 0.515 80 A N 0.446 123.311 122.820 0.076 0.000 2.608 80 A HA 0.529 4.849 4.320 0.000 0.000 0.292 80 A C -1.614 175.957 177.584 -0.021 0.000 1.066 80 A CA -0.613 51.437 52.037 0.020 0.000 0.676 80 A CB 2.080 21.083 19.000 0.006 0.000 1.277 80 A HN -0.037 nan 8.150 nan 0.000 0.413 81 V N 1.456 121.332 119.914 -0.064 0.000 2.925 81 V HA 0.820 4.940 4.120 0.000 0.000 0.311 81 V C -1.608 174.424 176.094 -0.104 0.000 1.104 81 V CA -0.761 61.464 62.300 -0.125 0.000 0.954 81 V CB 1.750 33.472 31.823 -0.170 0.000 1.022 81 V HN 0.817 nan 8.190 nan 0.000 0.427 82 I N 5.325 125.832 120.570 -0.104 0.000 2.418 82 I HA 0.598 4.768 4.170 0.000 0.000 0.287 82 I C 0.622 176.666 176.117 -0.122 0.000 1.008 82 I CA -0.585 60.654 61.300 -0.103 0.000 1.104 82 I CB 1.861 39.846 38.000 -0.026 0.000 1.264 82 I HN 0.807 nan 8.210 nan 0.000 0.438 83 G N 7.543 116.235 108.800 -0.180 0.000 2.329 83 G HA2 0.697 4.657 3.960 0.000 0.000 0.309 83 G HA3 0.697 4.657 3.960 0.000 0.000 0.309 83 G C -0.612 174.169 174.900 -0.199 0.000 1.110 83 G CA -0.313 44.690 45.100 -0.161 0.000 0.923 83 G HN 0.493 nan 8.290 nan 0.000 0.430 84 I N 1.885 122.407 120.570 -0.080 0.000 2.465 84 I HA 0.749 4.919 4.170 0.000 0.000 0.291 84 I C 0.459 176.604 176.117 0.047 0.000 1.014 84 I CA -0.620 60.656 61.300 -0.040 0.000 1.093 84 I CB 2.409 40.471 38.000 0.103 0.000 1.267 84 I HN 0.654 nan 8.210 nan 0.000 0.431 85 G N 3.989 112.812 108.800 0.039 0.000 2.579 85 G HA2 0.500 4.460 3.960 0.000 0.000 0.292 85 G HA3 0.500 4.460 3.960 0.000 0.000 0.292 85 G C -2.028 172.931 174.900 0.098 0.000 1.484 85 G CA -0.540 44.615 45.100 0.092 0.000 0.813 85 G HN 0.527 nan 8.290 nan 0.000 0.515 86 V N 0.406 120.398 119.914 0.131 0.000 2.577 86 V HA 0.857 4.977 4.120 0.000 0.000 0.303 86 V C -1.107 175.077 176.094 0.150 0.000 1.042 86 V CA -0.880 61.502 62.300 0.136 0.000 0.872 86 V CB 1.184 33.090 31.823 0.139 0.000 0.998 86 V HN 0.726 nan 8.190 nan 0.000 0.423 87 L N 6.904 128.233 121.223 0.177 0.000 2.322 87 L HA 0.650 4.990 4.340 0.000 0.000 0.281 87 L C -0.496 176.599 176.870 0.376 0.000 1.014 87 L CA -0.503 54.492 54.840 0.258 0.000 0.815 87 L CB 1.908 44.084 42.059 0.194 0.000 1.247 87 L HN 0.576 nan 8.230 nan 0.000 0.421 88 I N 3.387 124.115 120.570 0.264 0.000 2.433 88 I HA 0.305 4.475 4.170 0.000 0.000 0.292 88 I C 0.080 176.072 176.117 -0.209 0.000 1.001 88 I CA -1.058 60.254 61.300 0.021 0.000 1.119 88 I CB 1.771 39.778 38.000 0.011 0.000 1.289 88 I HN 0.444 nan 8.210 nan 0.000 0.438 89 K N 3.988 123.892 120.400 -0.827 0.000 2.511 89 K HA 0.164 4.484 4.320 0.000 0.000 0.280 89 K C 0.067 176.496 176.600 -0.286 0.000 1.008 89 K CA 0.284 56.032 56.287 -0.898 0.000 1.050 89 K CB 0.690 32.664 32.500 -0.877 0.000 0.889 89 K HN 0.897 nan 8.250 nan 0.000 0.484 90 G N 1.375 110.110 108.800 -0.108 0.000 3.119 90 G HA2 0.203 4.163 3.960 0.000 0.000 0.206 90 G HA3 0.203 4.163 3.960 0.000 0.000 0.206 90 G C 0.534 175.419 174.900 -0.025 0.000 1.313 90 G CA -0.392 44.688 45.100 -0.034 0.000 1.010 90 G HN 0.523 nan 8.290 nan 0.000 0.578 91 S N -0.760 114.936 115.700 -0.007 0.000 2.436 91 S HA 0.057 4.527 4.470 0.000 0.000 0.228 91 S C 1.566 176.175 174.600 0.015 0.000 1.014 91 S CA 1.226 59.423 58.200 -0.004 0.000 0.950 91 S CB -0.238 62.959 63.200 -0.006 0.000 0.784 91 S HN 0.950 nan 8.310 nan 0.000 0.504 92 T N -0.902 113.676 114.554 0.040 0.000 2.892 92 T HA 0.392 4.742 4.350 0.000 0.000 0.280 92 T C 0.919 175.673 174.700 0.090 0.000 1.004 92 T CA -0.698 61.441 62.100 0.065 0.000 0.950 92 T CB 0.421 69.335 68.868 0.077 0.000 1.309 92 T HN -0.138 nan 8.240 nan 0.000 0.592 93 M N 0.005 119.667 119.600 0.104 0.000 2.561 93 M HA 0.093 4.573 4.480 0.000 0.000 0.238 93 M C 1.738 178.066 176.300 0.047 0.000 1.131 93 M CA 0.625 55.946 55.300 0.034 0.000 1.046 93 M CB -1.751 30.892 32.600 0.071 0.000 1.532 93 M HN 0.918 nan 8.290 nan 0.000 0.497 94 H N 0.794 119.909 119.070 0.075 0.000 2.292 94 H HA -0.281 4.275 4.556 -0.000 0.000 0.292 94 H C 1.750 177.116 175.328 0.063 0.000 1.100 94 H CA 2.863 58.962 56.048 0.084 0.000 1.238 94 H CB -0.410 29.384 29.762 0.052 0.000 1.355 94 H HN 0.314 nan 8.280 nan 0.000 0.484 95 F N 1.423 121.351 119.950 -0.038 0.000 2.063 95 F HA -0.266 4.262 4.527 0.000 0.000 0.298 95 F C 2.205 177.903 175.800 -0.170 0.000 1.109 95 F CA 2.296 60.239 58.000 -0.096 0.000 1.212 95 F CB -0.444 38.535 39.000 -0.036 0.000 0.973 95 F HN 0.279 nan 8.300 nan 0.000 0.480 96 E N -0.582 119.479 120.200 -0.230 0.000 2.058 96 E HA -0.228 4.122 4.350 0.000 0.000 0.194 96 E C 2.022 178.351 176.600 -0.450 0.000 0.997 96 E CA 2.159 58.300 56.400 -0.431 0.000 0.801 96 E CB -0.680 28.752 29.700 -0.446 0.000 0.746 96 E HN 0.566 nan 8.360 nan 0.000 0.450 97 Y N -0.023 120.186 120.300 -0.151 0.000 2.263 97 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 97 Y C 2.055 177.865 175.900 -0.151 0.000 1.130 97 Y CA 0.393 58.414 58.100 -0.132 0.000 1.179 97 Y CB -0.340 38.062 38.460 -0.097 0.000 0.998 97 Y HN 0.059 nan 8.280 nan 0.000 0.532 98 I N -0.842 119.648 120.570 -0.134 0.000 2.252 98 I HA -0.234 3.936 4.170 0.000 0.000 0.245 98 I C 2.309 178.363 176.117 -0.105 0.000 1.102 98 I CA 1.144 62.388 61.300 -0.094 0.000 1.385 98 I CB -1.627 36.192 38.000 -0.301 0.000 1.064 98 I HN 0.091 nan 8.210 nan 0.000 0.414 99 S N 0.433 115.955 115.700 -0.298 0.000 2.359 99 S HA -0.266 4.204 4.470 0.000 0.000 0.223 99 S C 1.979 176.476 174.600 -0.171 0.000 1.039 99 S CA 1.796 59.802 58.200 -0.323 0.000 1.042 99 S CB -0.320 62.502 63.200 -0.630 0.000 0.915 99 S HN 0.522 nan 8.310 nan 0.000 0.439 100 E N 0.992 121.110 120.200 -0.137 0.000 2.051 100 E HA -0.162 4.188 4.350 0.000 0.000 0.192 100 E C 2.137 178.738 176.600 0.002 0.000 0.991 100 E CA 1.070 57.441 56.400 -0.048 0.000 0.799 100 E CB -0.261 29.429 29.700 -0.016 0.000 0.748 100 E HN 0.473 nan 8.360 nan 0.000 0.449 101 A N 0.428 123.261 122.820 0.023 0.000 1.898 101 A HA -0.113 4.207 4.320 0.000 0.000 0.216 101 A C 2.402 179.975 177.584 -0.019 0.000 1.181 101 A CA 1.382 53.439 52.037 0.033 0.000 0.620 101 A CB -0.603 18.497 19.000 0.167 0.000 0.819 101 A HN 0.229 nan 8.150 nan 0.000 0.442 102 V N -0.344 119.544 119.914 -0.044 0.000 2.307 102 V HA -0.215 3.905 4.120 0.000 0.000 0.245 102 V C 2.585 178.627 176.094 -0.086 0.000 1.045 102 V CA 1.946 64.181 62.300 -0.108 0.000 1.024 102 V CB -0.723 31.050 31.823 -0.083 0.000 0.651 102 V HN 0.367 nan 8.190 nan 0.000 0.449 103 V N 0.073 119.952 119.914 -0.060 0.000 2.295 103 V HA -0.294 3.826 4.120 0.000 0.000 0.246 103 V C 2.501 178.576 176.094 -0.031 0.000 1.049 103 V CA 2.403 64.668 62.300 -0.058 0.000 1.024 103 V CB -0.970 30.823 31.823 -0.051 0.000 0.648 103 V HN 0.702 nan 8.190 nan 0.000 0.447 104 H N 0.783 119.803 119.070 -0.084 0.000 2.421 104 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 104 H C 2.235 177.509 175.328 -0.090 0.000 1.087 104 H CA 1.914 57.919 56.048 -0.072 0.000 1.330 104 H CB -0.254 29.476 29.762 -0.052 0.000 1.388 104 H HN 0.420 nan 8.280 nan 0.000 0.526 105 G N 0.816 109.643 108.800 0.044 0.000 2.403 105 G HA2 -0.125 3.835 3.960 0.000 0.000 0.216 105 G HA3 -0.125 3.835 3.960 0.000 0.000 0.216 105 G C 2.085 176.910 174.900 -0.125 0.000 1.154 105 G CA 0.479 45.552 45.100 -0.046 0.000 0.784 105 G HN 0.372 nan 8.290 nan 0.000 0.538 106 L N -0.384 120.759 121.223 -0.133 0.000 2.093 106 L HA -0.011 4.329 4.340 0.000 0.000 0.208 106 L C 2.780 179.567 176.870 -0.139 0.000 1.085 106 L CA 1.213 55.971 54.840 -0.137 0.000 0.755 106 L CB -0.319 41.655 42.059 -0.141 0.000 0.904 106 L HN 0.269 nan 8.230 nan 0.000 0.435 107 M N 0.100 119.604 119.600 -0.159 0.000 2.117 107 M HA -0.212 4.268 4.480 0.000 0.000 0.262 107 M C 2.352 178.543 176.300 -0.182 0.000 1.065 107 M CA 1.746 56.944 55.300 -0.170 0.000 1.114 107 M CB -0.448 32.029 32.600 -0.204 0.000 1.361 107 M HN 0.021 nan 8.290 nan 0.000 0.408 108 R N -0.632 119.733 120.500 -0.226 0.000 2.066 108 R HA -0.103 4.237 4.340 0.000 0.000 0.232 108 R C 1.867 178.100 176.300 -0.112 0.000 1.131 108 R CA 1.946 57.938 56.100 -0.180 0.000 0.955 108 R CB -0.571 29.630 30.300 -0.164 0.000 0.851 108 R HN 0.359 nan 8.270 nan 0.000 0.432 109 V N 0.772 120.623 119.914 -0.105 0.000 2.332 109 V HA -0.212 3.908 4.120 0.000 0.000 0.248 109 V C 2.431 178.482 176.094 -0.071 0.000 1.055 109 V CA 2.142 64.393 62.300 -0.082 0.000 1.038 109 V CB -0.972 30.798 31.823 -0.089 0.000 0.651 109 V HN 0.704 nan 8.190 nan 0.000 0.450 110 G N -0.452 108.300 108.800 -0.081 0.000 2.421 110 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 110 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 110 G C 1.563 176.429 174.900 -0.056 0.000 1.171 110 G CA 0.916 45.976 45.100 -0.066 0.000 0.775 110 G HN 0.471 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 -0.021 4.319 4.340 0.000 0.000 0.209 111 L C 2.387 179.231 176.870 -0.044 0.000 1.094 111 L CA 0.872 55.679 54.840 -0.056 0.000 0.763 111 L CB -0.283 41.735 42.059 -0.068 0.000 0.908 111 L HN 0.099 nan 8.230 nan 0.000 0.437 112 D N -0.532 119.840 120.400 -0.046 0.000 2.123 112 D HA -0.130 4.510 4.640 0.000 0.000 0.200 112 D C 2.396 178.681 176.300 -0.025 0.000 0.976 112 D CA 1.692 55.672 54.000 -0.034 0.000 0.831 112 D CB 0.008 40.787 40.800 -0.035 0.000 0.974 112 D HN 0.294 nan 8.370 nan 0.000 0.469 113 S N -1.180 114.505 115.700 -0.025 0.000 2.446 113 S HA 0.198 4.668 4.470 0.000 0.000 0.225 113 S C 1.876 176.470 174.600 -0.010 0.000 1.016 113 S CA 0.993 59.184 58.200 -0.014 0.000 0.943 113 S CB 0.403 63.597 63.200 -0.010 0.000 0.786 113 S HN 0.311 nan 8.310 nan 0.000 0.508 114 G N 0.360 109.151 108.800 -0.016 0.000 2.176 114 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 114 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 114 G C 0.037 174.933 174.900 -0.007 0.000 0.979 114 G CA 0.101 45.194 45.100 -0.012 0.000 0.641 114 G HN 0.776 nan 8.290 nan 0.000 0.530 115 V N 1.874 121.785 119.914 -0.005 0.000 2.432 115 V HA 0.460 4.580 4.120 0.000 0.000 0.275 115 V C -1.687 174.399 176.094 -0.013 0.000 1.043 115 V CA -1.640 60.663 62.300 0.004 0.000 0.925 115 V CB 1.522 33.358 31.823 0.023 0.000 0.985 115 V HN 0.093 nan 8.190 nan 0.000 0.466 116 P HA 0.161 nan 4.420 nan 0.000 0.267 116 P C -0.770 176.505 177.300 -0.041 0.000 1.209 116 P CA 0.108 63.193 63.100 -0.025 0.000 0.763 116 P CB 0.558 32.248 31.700 -0.016 0.000 0.816 117 V N 6.248 126.125 119.914 -0.060 0.000 2.378 117 V HA 0.244 4.364 4.120 0.000 0.000 0.288 117 V C 0.260 176.293 176.094 -0.102 0.000 1.016 117 V CA -0.575 61.673 62.300 -0.086 0.000 0.840 117 V CB 1.224 32.988 31.823 -0.098 0.000 0.994 117 V HN 0.365 nan 8.190 nan 0.000 0.431 118 I N 5.292 125.793 120.570 -0.115 0.000 2.365 118 I HA 0.279 4.449 4.170 0.000 0.000 0.291 118 I C -0.070 175.883 176.117 -0.273 0.000 1.004 118 I CA -0.354 60.858 61.300 -0.147 0.000 1.311 118 I CB 1.393 39.338 38.000 -0.092 0.000 1.401 118 I HN 0.478 nan 8.210 nan 0.000 0.491 119 L N 6.988 128.024 121.223 -0.312 0.000 2.385 119 L HA 0.485 4.825 4.340 0.000 0.000 0.281 119 L C 0.859 177.219 176.870 -0.850 0.000 1.106 119 L CA 0.543 55.138 54.840 -0.410 0.000 0.856 119 L CB 0.278 42.186 42.059 -0.251 0.000 1.186 119 L HN 0.697 nan 8.230 nan 0.000 0.453 120 G N 6.283 114.491 108.800 -0.987 0.000 4.222 120 G HA2 0.219 4.179 3.960 0.000 0.000 0.301 120 G HA3 0.219 4.179 3.960 0.000 0.000 0.301 120 G C -0.255 174.131 174.900 -0.856 0.000 1.171 120 G CA -0.331 43.643 45.100 -1.876 0.000 0.937 120 G HN 0.496 nan 8.290 nan 0.000 0.557 121 L N 1.389 122.339 121.223 -0.455 0.000 2.264 121 L HA 0.534 4.874 4.340 0.000 0.000 0.289 121 L C -0.521 176.332 176.870 -0.028 0.000 1.044 121 L CA -0.615 54.127 54.840 -0.163 0.000 0.807 121 L CB 1.449 43.428 42.059 -0.134 0.000 1.192 121 L HN -0.014 nan 8.230 nan 0.000 0.425 122 L N 4.149 125.414 121.223 0.069 0.000 2.282 122 L HA 0.391 4.731 4.340 0.000 0.000 0.288 122 L C 0.172 177.118 176.870 0.126 0.000 1.033 122 L CA -0.477 54.432 54.840 0.115 0.000 0.807 122 L CB 1.728 43.871 42.059 0.140 0.000 1.209 122 L HN 0.577 nan 8.230 nan 0.000 0.423 123 T N 0.635 115.277 114.554 0.147 0.000 3.155 123 T HA 0.521 4.871 4.350 0.000 0.000 0.384 123 T C -0.243 174.653 174.700 0.327 0.000 1.351 123 T CA -0.688 61.577 62.100 0.276 0.000 1.198 123 T CB 0.576 69.524 68.868 0.133 0.000 1.106 123 T HN 0.317 nan 8.240 nan 0.000 0.564 124 V N 1.528 121.588 119.914 0.242 0.000 3.096 124 V HA 0.582 4.702 4.120 0.000 0.000 0.319 124 V C 0.813 176.826 176.094 -0.134 0.000 1.103 124 V CA -1.205 61.137 62.300 0.070 0.000 1.016 124 V CB 1.297 33.150 31.823 0.050 0.000 1.090 124 V HN 0.467 nan 8.190 nan 0.000 0.449 125 L N 1.533 122.675 121.223 -0.135 0.000 2.209 125 L HA 0.267 4.607 4.340 0.000 0.000 0.207 125 L C 0.620 177.391 176.870 -0.164 0.000 1.094 125 L CA 1.373 56.086 54.840 -0.212 0.000 0.790 125 L CB -1.373 40.607 42.059 -0.132 0.000 0.932 125 L HN 1.123 nan 8.230 nan 0.000 0.447 126 N N -3.816 114.830 118.700 -0.090 0.000 2.708 126 N HA 0.073 4.813 4.740 0.000 0.000 0.257 126 N C 0.396 175.897 175.510 -0.016 0.000 1.373 126 N CA -0.605 52.411 53.050 -0.057 0.000 0.843 126 N CB 0.723 39.180 38.487 -0.050 0.000 1.503 126 N HN -0.306 nan 8.380 nan 0.000 0.504 127 E N 0.244 120.444 120.200 -0.001 0.000 2.130 127 E HA -0.218 4.132 4.350 0.000 0.000 0.196 127 E C 0.620 177.239 176.600 0.032 0.000 0.998 127 E CA 1.646 58.059 56.400 0.023 0.000 0.806 127 E CB -0.068 29.647 29.700 0.024 0.000 0.738 127 E HN 0.690 nan 8.360 nan 0.000 0.459 128 E N 0.542 120.754 120.200 0.019 0.000 2.058 128 E HA -0.191 4.159 4.350 0.000 0.000 0.194 128 E C 2.182 178.816 176.600 0.057 0.000 0.997 128 E CA 1.217 57.635 56.400 0.029 0.000 0.801 128 E CB -0.249 29.450 29.700 -0.003 0.000 0.746 128 E HN 0.329 nan 8.360 nan 0.000 0.450 129 Q N -0.019 119.800 119.800 0.033 0.000 2.135 129 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 129 Q C 2.221 178.283 176.000 0.103 0.000 0.981 129 Q CA 1.341 57.181 55.803 0.061 0.000 0.856 129 Q CB -0.228 28.526 28.738 0.026 0.000 0.902 129 Q HN 0.329 nan 8.270 nan 0.000 0.425 130 A N 0.982 123.848 122.820 0.076 0.000 1.854 130 A HA -0.122 4.198 4.320 0.000 0.000 0.214 130 A C 2.094 179.722 177.584 0.074 0.000 1.192 130 A CA 0.911 52.991 52.037 0.073 0.000 0.611 130 A CB -0.661 18.382 19.000 0.073 0.000 0.832 130 A HN 0.261 nan 8.150 nan 0.000 0.442 131 L N -2.046 119.226 121.223 0.083 0.000 2.079 131 L HA -0.220 4.120 4.340 0.000 0.000 0.210 131 L C 2.600 179.530 176.870 0.099 0.000 1.081 131 L CA 1.789 56.673 54.840 0.075 0.000 0.752 131 L CB -0.683 41.421 42.059 0.074 0.000 0.896 131 L HN 0.562 nan 8.230 nan 0.000 0.433 132 Y N 1.140 121.445 120.300 0.009 0.000 2.207 132 Y HA -0.226 4.324 4.550 -0.000 0.000 0.287 132 Y C 2.521 178.444 175.900 0.038 0.000 1.156 132 Y CA 1.539 59.652 58.100 0.023 0.000 1.182 132 Y CB -0.125 38.351 38.460 0.027 0.000 0.979 132 Y HN 0.009 nan 8.280 nan 0.000 0.521 133 R N -0.609 119.921 120.500 0.050 0.000 2.313 133 R HA 0.188 4.528 4.340 0.000 0.000 0.199 133 R C 1.552 177.821 176.300 -0.052 0.000 0.958 133 R CA 0.513 56.581 56.100 -0.054 0.000 1.047 133 R CB -0.014 30.113 30.300 -0.290 0.000 0.955 133 R HN 0.273 nan 8.270 nan 0.000 0.481 134 A N -0.098 122.682 122.820 -0.066 0.000 2.387 134 A HA 0.362 4.682 4.320 0.000 0.000 0.234 134 A C 1.319 178.827 177.584 -0.126 0.000 1.253 134 A CA 0.456 52.438 52.037 -0.092 0.000 0.894 134 A CB 0.190 19.169 19.000 -0.035 0.000 0.963 134 A HN 0.356 nan 8.150 nan 0.000 0.508 135 G N -1.461 107.243 108.800 -0.160 0.000 2.217 135 G HA2 -0.187 3.773 3.960 0.000 0.000 0.246 135 G HA3 -0.187 3.773 3.960 0.000 0.000 0.246 135 G C 0.023 174.854 174.900 -0.115 0.000 0.990 135 G CA 0.274 45.272 45.100 -0.170 0.000 0.627 135 G HN 0.339 nan 8.290 nan 0.000 0.522 136 L N 0.752 121.936 121.223 -0.066 0.000 2.475 136 L HA 0.512 4.852 4.340 0.000 0.000 0.253 136 L C 1.167 178.059 176.870 0.036 0.000 1.198 136 L CA 0.155 54.989 54.840 -0.010 0.000 0.814 136 L CB 0.179 42.248 42.059 0.017 0.000 1.134 136 L HN 0.286 nan 8.230 nan 0.000 0.478 137 N N 1.510 120.251 118.700 0.068 0.000 2.716 137 N HA -0.229 4.511 4.740 0.000 0.000 0.250 137 N C 0.925 176.544 175.510 0.181 0.000 1.033 137 N CA 1.099 54.224 53.050 0.125 0.000 0.727 137 N CB -1.311 37.277 38.487 0.169 0.000 0.950 137 N HN 1.042 nan 8.380 nan 0.000 0.541 138 G N -2.753 106.094 108.800 0.078 0.000 2.179 138 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 138 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 138 G C 0.533 175.386 174.900 -0.078 0.000 0.977 138 G CA 0.755 45.897 45.100 0.070 0.000 0.641 138 G HN 0.916 nan 8.290 nan 0.000 0.533 139 G N -1.052 107.511 108.800 -0.394 0.000 2.522 139 G HA2 0.569 4.529 3.960 0.000 0.000 0.304 139 G HA3 0.569 4.529 3.960 0.000 0.000 0.304 139 G C -0.410 174.248 174.900 -0.402 0.000 1.210 139 G CA -0.010 44.482 45.100 -1.014 0.000 0.960 139 G HN 0.875 nan 8.290 nan 0.000 0.497 140 H N 0.089 118.901 119.070 -0.430 0.000 2.489 140 H HA 0.318 4.874 4.556 -0.000 0.000 0.322 140 H C 0.119 175.307 175.328 -0.234 0.000 1.091 140 H CA -0.835 55.041 56.048 -0.287 0.000 1.291 140 H CB 0.933 30.514 29.762 -0.302 0.000 1.436 140 H HN 0.328 nan 8.280 nan 0.000 0.480 141 N N 3.273 121.538 118.700 -0.724 0.000 2.416 141 N HA -0.047 4.694 4.740 0.000 0.000 0.265 141 N C -0.018 174.898 175.510 -0.989 0.000 1.195 141 N CA 0.243 52.920 53.050 -0.621 0.000 0.943 141 N CB 0.180 38.431 38.487 -0.394 0.000 1.115 141 N HN 0.698 nan 8.380 nan 0.000 0.481 142 H N 1.601 120.137 119.070 -0.889 0.000 2.547 142 H HA 0.115 4.671 4.556 -0.000 0.000 0.272 142 H C 1.768 176.171 175.328 -1.542 0.000 0.989 142 H CA 0.959 56.364 56.048 -1.071 0.000 1.214 142 H CB 0.174 29.389 29.762 -0.912 0.000 1.389 142 H HN 0.713 nan 8.280 nan 0.000 0.577 143 G N 0.264 108.461 108.800 -1.005 0.000 2.432 143 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 143 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 143 G C 1.418 176.119 174.900 -0.333 0.000 1.135 143 G CA 0.748 45.477 45.100 -0.619 0.000 0.767 143 G HN 0.471 nan 8.290 nan 0.000 0.550 144 N N 0.819 119.312 118.700 -0.346 0.000 2.084 144 N HA -0.108 4.632 4.740 0.000 0.000 0.190 144 N C 1.548 176.992 175.510 -0.110 0.000 1.030 144 N CA 1.139 54.091 53.050 -0.164 0.000 0.849 144 N CB -0.113 38.292 38.487 -0.137 0.000 1.012 144 N HN 0.162 nan 8.380 nan 0.000 0.423 145 D N 0.420 120.696 120.400 -0.208 0.000 2.117 145 D HA -0.152 4.488 4.640 0.000 0.000 0.197 145 D C 1.640 177.981 176.300 0.068 0.000 0.987 145 D CA 0.865 54.822 54.000 -0.073 0.000 0.829 145 D CB -0.292 40.449 40.800 -0.099 0.000 0.961 145 D HN 0.439 nan 8.370 nan 0.000 0.460 146 W N 1.438 122.744 121.300 0.010 0.000 2.402 146 W HA 0.078 4.739 4.660 0.000 0.000 0.286 146 W C 2.493 178.993 176.519 -0.030 0.000 1.221 146 W CA 0.687 58.030 57.345 -0.002 0.000 1.257 146 W CB -1.437 28.026 29.460 0.006 0.000 1.120 146 W HN 0.007 nan 8.180 nan 0.000 0.551 147 G N 0.177 109.070 108.800 0.155 0.000 2.421 147 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 147 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 147 G C 1.717 176.574 174.900 -0.072 0.000 1.171 147 G CA 1.439 46.570 45.100 0.051 0.000 0.775 147 G HN 0.218 nan 8.290 nan 0.000 0.543 148 S N 1.019 116.668 115.700 -0.084 0.000 2.402 148 S HA 0.064 4.534 4.470 0.000 0.000 0.229 148 S C 2.717 177.230 174.600 -0.145 0.000 1.021 148 S CA 1.031 59.082 58.200 -0.249 0.000 0.974 148 S CB -0.236 62.957 63.200 -0.011 0.000 0.800 148 S HN 0.572 nan 8.310 nan 0.000 0.484 149 A N 1.647 124.462 122.820 -0.010 0.000 1.930 149 A HA 0.193 4.513 4.320 0.000 0.000 0.217 149 A C 2.346 179.924 177.584 -0.010 0.000 1.175 149 A CA 1.518 53.568 52.037 0.021 0.000 0.627 149 A CB -1.026 18.032 19.000 0.095 0.000 0.815 149 A HN 0.493 nan 8.150 nan 0.000 0.443 150 A N -0.397 122.417 122.820 -0.011 0.000 1.858 150 A HA -0.036 4.284 4.320 0.000 0.000 0.216 150 A C 2.235 179.791 177.584 -0.048 0.000 1.190 150 A CA 1.877 53.902 52.037 -0.020 0.000 0.617 150 A CB -1.080 17.917 19.000 -0.006 0.000 0.827 150 A HN 0.393 nan 8.150 nan 0.000 0.443 151 V N 0.073 119.920 119.914 -0.113 0.000 2.287 151 V HA -0.302 3.818 4.120 0.000 0.000 0.248 151 V C 2.570 178.623 176.094 -0.069 0.000 1.053 151 V CA 2.451 64.678 62.300 -0.123 0.000 1.027 151 V CB -0.752 30.886 31.823 -0.309 0.000 0.646 151 V HN 0.761 nan 8.190 nan 0.000 0.447 152 E N -0.585 119.570 120.200 -0.075 0.000 2.051 152 E HA -0.239 4.111 4.350 0.000 0.000 0.192 152 E C 2.289 178.885 176.600 -0.006 0.000 0.991 152 E CA 1.429 57.817 56.400 -0.020 0.000 0.799 152 E CB -0.061 29.634 29.700 -0.007 0.000 0.748 152 E HN 0.359 nan 8.360 nan 0.000 0.449 153 M N -0.081 119.513 119.600 -0.010 0.000 2.229 153 M HA -0.038 4.442 4.480 0.000 0.000 0.264 153 M C 2.329 178.629 176.300 -0.000 0.000 1.063 153 M CA 1.317 56.614 55.300 -0.003 0.000 1.114 153 M CB -1.235 31.362 32.600 -0.006 0.000 1.387 153 M HN 0.223 nan 8.290 nan 0.000 0.420 154 G N 0.335 109.135 108.800 -0.001 0.000 2.421 154 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 154 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 154 G C 1.690 176.597 174.900 0.012 0.000 1.171 154 G CA 0.458 45.564 45.100 0.010 0.000 0.775 154 G HN 0.407 nan 8.290 nan 0.000 0.543 155 L N 0.030 121.260 121.223 0.011 0.000 2.027 155 L HA -0.029 4.311 4.340 0.000 0.000 0.206 155 L C 2.852 179.729 176.870 0.013 0.000 1.074 155 L CA 1.230 56.079 54.840 0.015 0.000 0.745 155 L CB -0.346 41.726 42.059 0.021 0.000 0.898 155 L HN 0.151 nan 8.230 nan 0.000 0.433 156 K N 0.270 120.676 120.400 0.010 0.000 2.360 156 K HA -0.081 4.239 4.320 0.000 0.000 0.201 156 K C 1.874 178.478 176.600 0.006 0.000 1.046 156 K CA 1.035 57.327 56.287 0.009 0.000 0.945 156 K CB -0.137 32.367 32.500 0.007 0.000 0.750 156 K HN 0.286 nan 8.250 nan 0.000 0.464 157 A N 0.545 123.369 122.820 0.007 0.000 2.238 157 A HA 0.081 4.401 4.320 0.000 0.000 0.208 157 A C 0.535 178.123 177.584 0.006 0.000 1.177 157 A CA 0.446 52.487 52.037 0.005 0.000 0.804 157 A CB 0.075 19.079 19.000 0.007 0.000 0.823 157 A HN 0.005 nan 8.150 nan 0.000 0.482 158 L N 0.000 121.227 121.223 0.007 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