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 1t13_1_A DATA FIRST_RESID 10 DATA SEQUENCE KTSFKIAFIQ ARWHADIVDE ARKSFVAELA AKTGGSVEVE IFDVPGAYEI DATA SEQUENCE PLHAKTLART GRYAAIVGAA FVIDGGIYRH DFVATAVING MMQVQLETEV DATA SEQUENCE PVLSVVLTPH HSKEHHDFFH AHFKVKGVEA AHAALQIVSE RSRIAAL 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.725 176.600 0.209 0.000 0.988 10 K CA 0.000 56.352 56.287 0.109 0.000 0.838 10 K CB 0.000 32.559 32.500 0.098 0.000 1.064 11 T N 0.081 114.732 114.554 0.162 0.000 2.915 11 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 11 T C 0.824 175.584 174.700 0.100 0.000 1.071 11 T CA 0.855 63.056 62.100 0.168 0.000 1.132 11 T CB -0.033 68.870 68.868 0.057 0.000 0.878 11 T HN 0.359 nan 8.240 nan 0.000 0.479 12 S N 1.467 117.225 115.700 0.097 0.000 2.465 12 S HA 0.591 5.061 4.470 -0.000 0.000 0.279 12 S C -0.736 173.954 174.600 0.151 0.000 1.201 12 S CA -0.955 57.243 58.200 -0.003 0.000 1.053 12 S CB -0.352 62.852 63.200 0.007 0.000 0.953 12 S HN 0.368 nan 8.310 nan 0.000 0.488 13 F N 1.633 121.604 119.950 0.035 0.000 2.900 13 F HA 0.608 5.135 4.527 -0.000 0.000 0.321 13 F C -1.471 174.378 175.800 0.081 0.000 1.160 13 F CA -1.374 56.654 58.000 0.046 0.000 0.890 13 F CB 0.673 39.704 39.000 0.052 0.000 1.334 13 F HN 0.298 nan 8.300 nan 0.000 0.459 14 K N 1.306 121.949 120.400 0.406 0.000 2.208 14 K HA 0.800 5.120 4.320 -0.000 0.000 0.247 14 K C -1.422 175.544 176.600 0.610 0.000 0.953 14 K CA -0.819 55.693 56.287 0.376 0.000 0.837 14 K CB 2.569 35.218 32.500 0.249 0.000 1.131 14 K HN 0.623 nan 8.250 nan 0.000 0.431 15 I N 1.657 122.566 120.570 0.565 0.000 2.466 15 I HA 0.277 4.447 4.170 -0.000 0.000 0.289 15 I C -0.679 175.665 176.117 0.379 0.000 1.026 15 I CA -0.877 60.729 61.300 0.510 0.000 1.078 15 I CB 2.029 40.355 38.000 0.543 0.000 1.249 15 I HN 0.630 nan 8.210 nan 0.000 0.429 16 A N 6.591 129.429 122.820 0.030 0.000 2.279 16 A HA 0.418 4.738 4.320 -0.000 0.000 0.306 16 A C -0.881 176.732 177.584 0.047 0.000 1.300 16 A CA -0.144 51.791 52.037 -0.170 0.000 0.925 16 A CB -0.078 18.276 19.000 -1.076 0.000 1.152 16 A HN 0.610 nan 8.150 nan 0.000 0.544 17 F N 4.651 124.665 119.950 0.108 0.000 2.334 17 F HA 0.467 4.994 4.527 -0.000 0.000 0.365 17 F C -0.136 175.724 175.800 0.102 0.000 1.124 17 F CA -0.616 57.378 58.000 -0.009 0.000 1.166 17 F CB 0.301 39.273 39.000 -0.048 0.000 1.355 17 F HN 0.455 nan 8.300 nan 0.000 0.532 18 I N 6.496 126.999 120.570 -0.112 0.000 2.337 18 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 18 I C -0.461 175.594 176.117 -0.104 0.000 1.046 18 I CA -0.331 60.967 61.300 -0.004 0.000 1.324 18 I CB 0.812 38.765 38.000 -0.078 0.000 1.409 18 I HN 0.530 nan 8.210 nan 0.000 0.494 19 Q N 6.219 126.078 119.800 0.098 0.000 2.333 19 Q HA 0.750 5.090 4.340 -0.000 0.000 0.268 19 Q C -0.843 175.225 176.000 0.113 0.000 1.007 19 Q CA -0.939 54.936 55.803 0.120 0.000 0.810 19 Q CB 2.177 31.108 28.738 0.321 0.000 1.264 19 Q HN 0.665 nan 8.270 nan 0.000 0.452 20 A N 2.923 125.808 122.820 0.107 0.000 2.425 20 A HA 0.227 4.547 4.320 -0.000 0.000 0.242 20 A C 0.529 178.229 177.584 0.194 0.000 1.077 20 A CA -0.490 51.630 52.037 0.138 0.000 0.781 20 A CB 0.352 19.439 19.000 0.145 0.000 1.020 20 A HN 0.809 nan 8.150 nan 0.000 0.494 21 R N -0.015 120.615 120.500 0.217 0.000 2.362 21 R HA 0.027 4.367 4.340 -0.000 0.000 0.227 21 R C -0.928 175.489 176.300 0.194 0.000 0.905 21 R CA -0.148 56.060 56.100 0.180 0.000 1.067 21 R CB -0.057 30.310 30.300 0.111 0.000 1.078 21 R HN 0.754 nan 8.270 nan 0.000 0.516 22 W N 2.350 123.657 121.300 0.012 0.000 2.216 22 W HA 0.104 4.764 4.660 -0.000 0.000 0.326 22 W C 0.868 177.370 176.519 -0.028 0.000 1.319 22 W CA 0.565 57.850 57.345 -0.101 0.000 1.213 22 W CB 0.247 29.649 29.460 -0.097 0.000 1.171 22 W HN 0.299 nan 8.180 nan 0.000 0.557 23 H N 1.013 120.229 119.070 0.244 0.000 2.791 23 H HA -0.245 4.311 4.556 -0.000 0.000 0.302 23 H C 1.479 176.874 175.328 0.112 0.000 1.198 23 H CA 0.816 56.982 56.048 0.196 0.000 1.145 23 H CB -1.680 28.270 29.762 0.312 0.000 1.385 23 H HN 0.617 nan 8.280 nan 0.000 0.409 24 A N 0.411 123.323 122.820 0.154 0.000 1.958 24 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 24 A C 2.386 180.030 177.584 0.101 0.000 1.178 24 A CA 2.118 54.228 52.037 0.123 0.000 0.642 24 A CB -0.214 18.836 19.000 0.084 0.000 0.816 24 A HN 0.573 nan 8.150 nan 0.000 0.453 25 D N 0.013 120.488 120.400 0.126 0.000 2.104 25 D HA -0.158 4.482 4.640 -0.000 0.000 0.194 25 D C 1.858 178.169 176.300 0.018 0.000 0.994 25 D CA 1.715 55.806 54.000 0.152 0.000 0.830 25 D CB -0.168 40.823 40.800 0.319 0.000 0.959 25 D HN 0.534 nan 8.370 nan 0.000 0.452 26 I N 0.104 120.594 120.570 -0.135 0.000 2.333 26 I HA -0.186 3.984 4.170 -0.000 0.000 0.246 26 I C 2.612 178.450 176.117 -0.465 0.000 1.106 26 I CA 0.249 61.232 61.300 -0.528 0.000 1.411 26 I CB -0.071 37.340 38.000 -0.981 0.000 1.082 26 I HN -0.086 nan 8.210 nan 0.000 0.420 27 V N 0.918 120.726 119.914 -0.177 0.000 2.295 27 V HA -0.310 3.810 4.120 -0.000 0.000 0.246 27 V C 2.101 178.323 176.094 0.214 0.000 1.049 27 V CA 1.998 64.410 62.300 0.187 0.000 1.024 27 V CB -0.692 31.282 31.823 0.251 0.000 0.648 27 V HN 0.385 nan 8.190 nan 0.000 0.447 28 D N -0.195 120.266 120.400 0.101 0.000 2.149 28 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 28 D C 2.251 178.568 176.300 0.029 0.000 1.001 28 D CA 1.247 55.289 54.000 0.069 0.000 0.849 28 D CB -0.213 40.614 40.800 0.045 0.000 0.939 28 D HN 0.412 nan 8.370 nan 0.000 0.449 29 E N 0.374 120.550 120.200 -0.040 0.000 2.118 29 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 29 E C 2.087 178.706 176.600 0.032 0.000 0.992 29 E CA 0.972 57.317 56.400 -0.090 0.000 0.804 29 E CB -0.403 29.101 29.700 -0.326 0.000 0.741 29 E HN 0.290 nan 8.360 nan 0.000 0.458 30 A N 1.380 124.308 122.820 0.180 0.000 1.902 30 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 30 A C 2.250 179.920 177.584 0.144 0.000 1.181 30 A CA 1.791 53.924 52.037 0.160 0.000 0.623 30 A CB -0.474 18.618 19.000 0.154 0.000 0.818 30 A HN 0.188 nan 8.150 nan 0.000 0.443 31 R N 0.062 120.606 120.500 0.073 0.000 2.070 31 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 31 R C 2.145 178.316 176.300 -0.215 0.000 1.138 31 R CA 1.903 57.772 56.100 -0.386 0.000 0.936 31 R CB -0.348 29.717 30.300 -0.391 0.000 0.839 31 R HN 0.487 nan 8.270 nan 0.000 0.429 32 K N 0.142 120.480 120.400 -0.103 0.000 2.034 32 K HA -0.214 4.106 4.320 -0.000 0.000 0.214 32 K C 2.319 178.891 176.600 -0.047 0.000 1.051 32 K CA 1.957 58.204 56.287 -0.068 0.000 0.931 32 K CB -0.451 32.028 32.500 -0.036 0.000 0.715 32 K HN 0.174 nan 8.250 nan 0.000 0.446 33 S N 0.633 116.320 115.700 -0.022 0.000 2.353 33 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 33 S C 1.804 176.405 174.600 0.000 0.000 1.035 33 S CA 1.162 59.351 58.200 -0.017 0.000 1.025 33 S CB -0.410 62.780 63.200 -0.016 0.000 0.902 33 S HN 0.341 nan 8.310 nan 0.000 0.440 34 F N 2.157 122.042 119.950 -0.108 0.000 2.043 34 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 34 F C 2.196 177.940 175.800 -0.094 0.000 1.118 34 F CA 2.124 60.080 58.000 -0.074 0.000 1.202 34 F CB -0.838 38.149 39.000 -0.022 0.000 0.965 34 F HN 0.083 nan 8.300 nan 0.000 0.482 35 V N 0.547 120.456 119.914 -0.009 0.000 2.287 35 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 35 V C 2.741 178.756 176.094 -0.133 0.000 1.053 35 V CA 1.932 64.177 62.300 -0.092 0.000 1.027 35 V CB -1.634 30.148 31.823 -0.068 0.000 0.646 35 V HN 0.541 nan 8.190 nan 0.000 0.447 36 A N -0.752 122.009 122.820 -0.098 0.000 1.908 36 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 36 A C 2.252 179.774 177.584 -0.103 0.000 1.181 36 A CA 1.914 53.901 52.037 -0.084 0.000 0.627 36 A CB -0.500 18.465 19.000 -0.060 0.000 0.818 36 A HN 0.507 nan 8.150 nan 0.000 0.445 37 E N -0.038 120.079 120.200 -0.138 0.000 2.051 37 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 37 E C 2.109 178.627 176.600 -0.138 0.000 0.991 37 E CA 1.082 57.404 56.400 -0.130 0.000 0.799 37 E CB -0.395 29.199 29.700 -0.177 0.000 0.748 37 E HN 0.682 nan 8.360 nan 0.000 0.449 38 L N 0.168 121.244 121.223 -0.245 0.000 2.017 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 38 L C 2.594 179.380 176.870 -0.140 0.000 1.073 38 L CA 1.211 55.919 54.840 -0.219 0.000 0.745 38 L CB -0.621 41.248 42.059 -0.317 0.000 0.894 38 L HN 0.070 nan 8.230 nan 0.000 0.432 39 A N 0.121 122.866 122.820 -0.125 0.000 1.948 39 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 39 A C 2.438 179.980 177.584 -0.069 0.000 1.177 39 A CA 1.923 53.907 52.037 -0.088 0.000 0.636 39 A CB -0.664 18.292 19.000 -0.073 0.000 0.815 39 A HN 0.441 nan 8.150 nan 0.000 0.449 40 A N -1.586 121.197 122.820 -0.063 0.000 2.119 40 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 40 A C 2.071 179.634 177.584 -0.035 0.000 1.153 40 A CA 1.469 53.481 52.037 -0.041 0.000 0.692 40 A CB -0.082 18.899 19.000 -0.031 0.000 0.799 40 A HN 0.367 nan 8.150 nan 0.000 0.458 41 K N -1.072 119.301 120.400 -0.045 0.000 2.266 41 K HA 0.018 4.338 4.320 -0.000 0.000 0.209 41 K C 2.210 178.778 176.600 -0.052 0.000 1.065 41 K CA 1.701 57.963 56.287 -0.040 0.000 0.946 41 K CB -1.100 31.382 32.500 -0.030 0.000 1.069 41 K HN 0.546 nan 8.250 nan 0.000 0.472 42 T N -1.415 113.094 114.554 -0.076 0.000 2.985 42 T HA 0.052 4.402 4.350 -0.000 0.000 0.266 42 T C 1.247 175.899 174.700 -0.080 0.000 1.076 42 T CA 1.022 63.067 62.100 -0.092 0.000 1.135 42 T CB -0.297 68.477 68.868 -0.158 0.000 0.890 42 T HN 0.385 nan 8.240 nan 0.000 0.480 43 G N 0.757 109.513 108.800 -0.072 0.000 2.298 43 G HA2 0.199 4.159 3.960 -0.000 0.000 0.287 43 G HA3 0.199 4.159 3.960 -0.000 0.000 0.287 43 G C 1.088 175.950 174.900 -0.064 0.000 1.075 43 G CA 0.436 45.501 45.100 -0.059 0.000 0.960 43 G HN 1.713 nan 8.290 nan 0.000 0.502 44 G N -1.062 107.690 108.800 -0.079 0.000 2.245 44 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.264 44 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.264 44 G C 1.848 176.690 174.900 -0.097 0.000 0.985 44 G CA 1.775 46.829 45.100 -0.076 0.000 0.625 44 G HN 2.225 nan 8.290 nan 0.000 0.536 45 S N -0.829 114.803 115.700 -0.113 0.000 2.387 45 S HA 0.072 4.542 4.470 -0.000 0.000 0.230 45 S C 1.169 175.627 174.600 -0.237 0.000 1.035 45 S CA 1.795 59.912 58.200 -0.138 0.000 1.014 45 S CB -0.109 63.015 63.200 -0.126 0.000 0.836 45 S HN 0.970 nan 8.310 nan 0.000 0.466 46 V N 2.371 122.102 119.914 -0.305 0.000 2.370 46 V HA 0.414 4.534 4.120 -0.000 0.000 0.283 46 V C -0.197 175.776 176.094 -0.201 0.000 1.023 46 V CA -0.722 61.305 62.300 -0.454 0.000 0.857 46 V CB 1.463 32.911 31.823 -0.626 0.000 0.985 46 V HN 0.365 nan 8.190 nan 0.000 0.443 47 E N 3.127 123.263 120.200 -0.107 0.000 2.283 47 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 47 E C -1.145 175.528 176.600 0.121 0.000 1.027 47 E CA -0.429 55.980 56.400 0.014 0.000 0.843 47 E CB 2.053 31.783 29.700 0.051 0.000 1.062 47 E HN 0.466 nan 8.360 nan 0.000 0.401 48 V N 3.753 123.748 119.914 0.134 0.000 2.326 48 V HA 0.167 4.287 4.120 -0.000 0.000 0.281 48 V C -0.303 175.901 176.094 0.183 0.000 1.015 48 V CA -0.699 61.741 62.300 0.234 0.000 0.823 48 V CB 1.103 33.081 31.823 0.260 0.000 1.009 48 V HN 0.631 nan 8.190 nan 0.000 0.436 49 E N 4.812 125.163 120.200 0.252 0.000 2.259 49 E HA 0.452 4.802 4.350 -0.000 0.000 0.281 49 E C -0.834 175.796 176.600 0.050 0.000 1.027 49 E CA -0.624 55.841 56.400 0.108 0.000 0.838 49 E CB 1.626 31.459 29.700 0.222 0.000 1.066 49 E HN 0.418 nan 8.360 nan 0.000 0.401 50 I N 3.665 124.143 120.570 -0.154 0.000 2.336 50 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 50 I C -0.476 175.486 176.117 -0.259 0.000 0.991 50 I CA -0.525 60.758 61.300 -0.029 0.000 1.227 50 I CB -0.005 37.990 38.000 -0.008 0.000 1.366 50 I HN 0.401 nan 8.210 nan 0.000 0.466 51 F N 3.352 123.386 119.950 0.140 0.000 2.493 51 F HA 0.398 4.925 4.527 -0.000 0.000 0.329 51 F C 0.335 176.179 175.800 0.074 0.000 1.126 51 F CA -1.006 57.070 58.000 0.126 0.000 0.937 51 F CB 1.138 40.262 39.000 0.206 0.000 1.146 51 F HN 0.314 nan 8.300 nan 0.000 0.442 52 D N 2.071 122.577 120.400 0.177 0.000 2.255 52 D HA 0.547 5.187 4.640 -0.000 0.000 0.249 52 D C -0.632 175.666 176.300 -0.002 0.000 1.078 52 D CA 0.084 54.140 54.000 0.093 0.000 0.896 52 D CB 2.098 42.939 40.800 0.069 0.000 1.194 52 D HN 0.205 nan 8.370 nan 0.000 0.429 53 V N 3.661 123.570 119.914 -0.009 0.000 2.841 53 V HA 0.200 4.320 4.120 -0.000 0.000 0.310 53 V C -1.704 174.413 176.094 0.037 0.000 1.090 53 V CA -1.679 60.578 62.300 -0.072 0.000 0.930 53 V CB 2.445 34.184 31.823 -0.139 0.000 1.014 53 V HN 0.352 nan 8.190 nan 0.000 0.425 54 P HA -0.044 nan 4.420 nan 0.000 0.208 54 P C 0.410 177.873 177.300 0.271 0.000 1.180 54 P CA 1.642 64.830 63.100 0.147 0.000 0.935 54 P CB 0.152 31.929 31.700 0.129 0.000 0.785 55 G N -3.665 105.242 108.800 0.178 0.000 2.730 55 G HA2 0.482 4.442 3.960 -0.000 0.000 0.289 55 G HA3 0.482 4.442 3.960 -0.000 0.000 0.289 55 G C 0.633 175.535 174.900 0.004 0.000 1.341 55 G CA 0.018 45.156 45.100 0.064 0.000 0.932 55 G HN 0.173 nan 8.290 nan 0.000 0.481 56 A N -0.578 122.211 122.820 -0.052 0.000 1.958 56 A HA -0.166 4.154 4.320 -0.000 0.000 0.221 56 A C 2.007 179.605 177.584 0.024 0.000 1.178 56 A CA 2.266 54.296 52.037 -0.011 0.000 0.642 56 A CB -0.879 18.107 19.000 -0.023 0.000 0.816 56 A HN 0.810 nan 8.150 nan 0.000 0.453 57 Y N 0.764 120.990 120.300 -0.123 0.000 2.256 57 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 57 Y C 1.620 177.481 175.900 -0.064 0.000 1.155 57 Y CA 2.073 60.116 58.100 -0.094 0.000 1.203 57 Y CB -0.181 38.216 38.460 -0.105 0.000 0.980 57 Y HN 0.402 nan 8.280 nan 0.000 0.530 58 E N -0.474 119.745 120.200 0.031 0.000 2.463 58 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 58 E C 1.698 178.259 176.600 -0.065 0.000 1.083 58 E CA 0.239 56.619 56.400 -0.033 0.000 0.872 58 E CB -0.268 29.427 29.700 -0.009 0.000 0.966 58 E HN 0.545 nan 8.360 nan 0.000 0.491 59 I N 0.378 120.905 120.570 -0.072 0.000 2.429 59 I HA -0.040 4.130 4.170 -0.000 0.000 0.247 59 I C -0.892 175.180 176.117 -0.075 0.000 1.099 59 I CA 0.210 61.469 61.300 -0.069 0.000 1.422 59 I CB -0.983 36.970 38.000 -0.079 0.000 1.112 59 I HN 0.063 nan 8.210 nan 0.000 0.430 60 P HA -0.244 nan 4.420 nan 0.000 0.213 60 P C 1.874 179.113 177.300 -0.101 0.000 1.176 60 P CA 1.465 64.492 63.100 -0.122 0.000 0.919 60 P CB -0.018 31.581 31.700 -0.169 0.000 0.791 61 L N -1.647 119.516 121.223 -0.099 0.000 2.042 61 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 61 L C 2.333 179.178 176.870 -0.042 0.000 1.076 61 L CA 2.058 56.856 54.840 -0.069 0.000 0.749 61 L CB -1.507 40.517 42.059 -0.058 0.000 0.893 61 L HN -0.007 nan 8.230 nan 0.000 0.432 62 H N -0.644 118.349 119.070 -0.128 0.000 2.321 62 H HA -0.068 4.488 4.556 0.000 0.000 0.300 62 H C 2.145 177.344 175.328 -0.214 0.000 1.087 62 H CA 1.754 57.710 56.048 -0.155 0.000 1.319 62 H CB -0.199 29.477 29.762 -0.143 0.000 1.379 62 H HN 0.475 nan 8.280 nan 0.000 0.501 63 A N 0.506 123.260 122.820 -0.109 0.000 1.933 63 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 63 A C 2.273 179.757 177.584 -0.166 0.000 1.175 63 A CA 1.843 53.771 52.037 -0.180 0.000 0.628 63 A CB -0.514 18.401 19.000 -0.143 0.000 0.814 63 A HN 0.475 nan 8.150 nan 0.000 0.444 64 K N -1.001 119.322 120.400 -0.127 0.000 2.001 64 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 64 K C 2.077 178.610 176.600 -0.112 0.000 1.048 64 K CA 1.870 58.096 56.287 -0.103 0.000 0.932 64 K CB -0.445 32.005 32.500 -0.084 0.000 0.715 64 K HN 0.375 nan 8.250 nan 0.000 0.437 65 T N 1.860 116.328 114.554 -0.144 0.000 2.684 65 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 65 T C 1.751 176.356 174.700 -0.158 0.000 1.036 65 T CA 1.524 63.535 62.100 -0.150 0.000 1.148 65 T CB -0.139 68.612 68.868 -0.194 0.000 0.863 65 T HN 0.173 nan 8.240 nan 0.000 0.436 66 L N 0.423 121.489 121.223 -0.262 0.000 2.093 66 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 66 L C 2.987 179.849 176.870 -0.014 0.000 1.085 66 L CA 0.988 55.691 54.840 -0.228 0.000 0.755 66 L CB -0.619 41.077 42.059 -0.605 0.000 0.904 66 L HN 0.241 nan 8.230 nan 0.000 0.435 67 A N 0.440 123.224 122.820 -0.061 0.000 1.877 67 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 67 A C 2.311 179.914 177.584 0.031 0.000 1.186 67 A CA 1.422 53.466 52.037 0.012 0.000 0.620 67 A CB -0.491 18.488 19.000 -0.034 0.000 0.822 67 A HN 0.322 nan 8.150 nan 0.000 0.443 68 R N -0.203 120.293 120.500 -0.007 0.000 2.241 68 R HA -0.091 4.249 4.340 -0.000 0.000 0.224 68 R C 2.114 178.418 176.300 0.007 0.000 1.101 68 R CA 1.505 57.601 56.100 -0.006 0.000 0.995 68 R CB -0.660 29.626 30.300 -0.023 0.000 0.870 68 R HN 0.791 nan 8.270 nan 0.000 0.463 69 T N -3.045 111.528 114.554 0.032 0.000 3.035 69 T HA 0.016 4.366 4.350 -0.000 0.000 0.268 69 T C 1.673 176.371 174.700 -0.002 0.000 1.109 69 T CA 0.839 62.956 62.100 0.029 0.000 1.119 69 T CB 0.013 68.929 68.868 0.080 0.000 0.900 69 T HN 0.404 nan 8.240 nan 0.000 0.503 70 G N 1.749 110.557 108.800 0.013 0.000 2.189 70 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.267 70 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.267 70 G C 1.053 175.901 174.900 -0.087 0.000 0.975 70 G CA 0.486 45.577 45.100 -0.016 0.000 0.644 70 G HN 0.570 nan 8.290 nan 0.000 0.537 71 R N -1.075 119.291 120.500 -0.223 0.000 2.276 71 R HA 0.173 4.513 4.340 -0.000 0.000 0.203 71 R C -0.001 175.876 176.300 -0.704 0.000 1.017 71 R CA 0.751 56.534 56.100 -0.529 0.000 1.010 71 R CB 0.087 29.892 30.300 -0.825 0.000 0.900 71 R HN 0.543 nan 8.270 nan 0.000 0.469 72 Y N -1.775 118.568 120.300 0.072 0.000 2.446 72 Y HA 0.385 4.935 4.550 0.000 0.000 0.345 72 Y C 0.749 176.692 175.900 0.071 0.000 0.984 72 Y CA -0.883 57.282 58.100 0.108 0.000 1.058 72 Y CB 1.587 40.109 38.460 0.104 0.000 1.220 72 Y HN -0.205 nan 8.280 nan 0.000 0.455 73 A N 1.958 124.921 122.820 0.237 0.000 2.119 73 A HA 0.555 4.875 4.320 -0.000 0.000 0.216 73 A C 0.760 178.355 177.584 0.020 0.000 1.152 73 A CA 1.123 53.168 52.037 0.014 0.000 0.708 73 A CB -0.203 18.612 19.000 -0.309 0.000 0.805 73 A HN 0.861 nan 8.150 nan 0.000 0.460 74 A N -0.827 122.091 122.820 0.163 0.000 2.594 74 A HA 0.580 4.900 4.320 -0.000 0.000 0.296 74 A C -1.205 176.446 177.584 0.113 0.000 1.056 74 A CA -0.537 51.569 52.037 0.115 0.000 0.693 74 A CB 0.654 19.727 19.000 0.121 0.000 1.278 74 A HN 0.102 nan 8.150 nan 0.000 0.408 75 I N 0.846 121.419 120.570 0.006 0.000 2.648 75 I HA 0.688 4.858 4.170 -0.000 0.000 0.304 75 I C -0.514 175.521 176.117 -0.136 0.000 1.009 75 I CA -0.922 60.319 61.300 -0.098 0.000 1.114 75 I CB 1.580 39.488 38.000 -0.155 0.000 1.293 75 I HN 0.349 nan 8.210 nan 0.000 0.449 76 V N 2.811 122.571 119.914 -0.258 0.000 2.525 76 V HA 0.608 4.728 4.120 -0.000 0.000 0.299 76 V C 0.261 176.010 176.094 -0.576 0.000 1.034 76 V CA -0.629 61.403 62.300 -0.445 0.000 0.863 76 V CB 1.881 33.285 31.823 -0.698 0.000 0.999 76 V HN 0.942 nan 8.190 nan 0.000 0.423 77 G N 3.219 111.761 108.800 -0.430 0.000 2.335 77 G HA2 0.684 4.644 3.960 -0.000 0.000 0.314 77 G HA3 0.684 4.644 3.960 -0.000 0.000 0.314 77 G C -0.339 174.333 174.900 -0.380 0.000 1.129 77 G CA -0.126 44.764 45.100 -0.351 0.000 0.912 77 G HN 1.101 nan 8.290 nan 0.000 0.443 78 A N 1.407 124.003 122.820 -0.373 0.000 2.330 78 A HA 0.989 5.309 4.320 -0.000 0.000 0.313 78 A C -0.015 177.589 177.584 0.033 0.000 1.124 78 A CA -0.066 51.846 52.037 -0.209 0.000 0.774 78 A CB 1.498 20.343 19.000 -0.258 0.000 1.198 78 A HN 2.161 nan 8.150 nan 0.000 0.465 79 A N 1.503 124.422 122.820 0.164 0.000 2.597 79 A HA 0.651 4.971 4.320 -0.000 0.000 0.292 79 A C -1.665 176.205 177.584 0.477 0.000 1.057 79 A CA -0.389 51.815 52.037 0.278 0.000 0.674 79 A CB 0.528 19.617 19.000 0.149 0.000 1.278 79 A HN 1.286 nan 8.150 nan 0.000 0.416 80 F N 2.125 122.232 119.950 0.261 0.000 2.325 80 F HA 0.521 5.048 4.527 -0.000 0.000 0.369 80 F C -0.537 175.352 175.800 0.148 0.000 1.095 80 F CA -0.713 57.399 58.000 0.186 0.000 1.082 80 F CB 1.291 40.285 39.000 -0.011 0.000 1.289 80 F HN 0.332 nan 8.300 nan 0.000 0.462 81 V N 7.803 127.744 119.914 0.045 0.000 2.270 81 V HA 0.203 4.323 4.120 -0.000 0.000 0.263 81 V C -0.010 175.994 176.094 -0.149 0.000 1.066 81 V CA -0.433 61.840 62.300 -0.044 0.000 0.857 81 V CB 0.266 32.076 31.823 -0.021 0.000 1.099 81 V HN 0.550 nan 8.190 nan 0.000 0.476 82 I N 0.231 120.624 120.570 -0.294 0.000 2.648 82 I HA 0.657 4.827 4.170 -0.000 0.000 0.304 82 I C -0.119 175.742 176.117 -0.426 0.000 1.009 82 I CA -0.541 60.465 61.300 -0.491 0.000 1.114 82 I CB 1.393 38.884 38.000 -0.848 0.000 1.293 82 I HN 0.266 nan 8.210 nan 0.000 0.449 83 D N 3.715 123.606 120.400 -0.849 0.000 2.339 83 D HA 0.244 4.884 4.640 -0.000 0.000 0.256 83 D C 0.907 177.030 176.300 -0.294 0.000 1.214 83 D CA 0.117 53.654 54.000 -0.771 0.000 0.877 83 D CB 1.517 41.764 40.800 -0.922 0.000 1.111 83 D HN 0.887 nan 8.370 nan 0.000 0.478 84 G N 2.114 110.858 108.800 -0.093 0.000 3.284 84 G HA2 0.311 4.271 3.960 -0.000 0.000 0.236 84 G HA3 0.311 4.271 3.960 -0.000 0.000 0.236 84 G C 1.083 175.981 174.900 -0.003 0.000 1.158 84 G CA 0.138 45.244 45.100 0.010 0.000 0.774 84 G HN 0.841 nan 8.290 nan 0.000 0.545 85 G N -0.217 108.557 108.800 -0.044 0.000 2.155 85 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.257 85 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.257 85 G C 0.886 175.743 174.900 -0.072 0.000 0.983 85 G CA 0.772 45.847 45.100 -0.041 0.000 0.676 85 G HN 0.478 nan 8.290 nan 0.000 0.528 86 I N -2.412 118.095 120.570 -0.105 0.000 3.669 86 I HA 0.301 4.471 4.170 -0.000 0.000 0.255 86 I C 0.818 176.692 176.117 -0.405 0.000 1.144 86 I CA -0.098 61.014 61.300 -0.313 0.000 1.447 86 I CB 0.270 38.007 38.000 -0.439 0.000 1.622 86 I HN 0.071 nan 8.210 nan 0.000 0.435 87 Y N 0.804 121.135 120.300 0.052 0.000 2.567 87 Y HA 0.521 5.071 4.550 0.000 0.000 0.333 87 Y C 0.156 176.113 175.900 0.095 0.000 1.106 87 Y CA -0.973 57.169 58.100 0.070 0.000 1.157 87 Y CB 0.618 39.116 38.460 0.063 0.000 1.277 87 Y HN -0.184 nan 8.280 nan 0.000 0.490 88 R N 1.815 122.510 120.500 0.325 0.000 2.298 88 R HA 0.073 4.413 4.340 -0.000 0.000 0.310 88 R C 0.583 177.047 176.300 0.274 0.000 1.068 88 R CA -0.259 56.003 56.100 0.270 0.000 0.957 88 R CB 0.313 30.755 30.300 0.237 0.000 1.003 88 R HN 0.824 nan 8.270 nan 0.000 0.454 89 H N 2.522 121.583 119.070 -0.015 0.000 2.497 89 H HA -0.056 4.500 4.556 -0.000 0.000 0.282 89 H C 0.788 176.053 175.328 -0.104 0.000 1.003 89 H CA 0.794 56.804 56.048 -0.063 0.000 1.307 89 H CB 0.027 29.725 29.762 -0.107 0.000 1.437 89 H HN 0.645 nan 8.280 nan 0.000 0.544 90 D N 1.413 121.318 120.400 -0.825 0.000 2.158 90 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 90 D C 1.938 177.995 176.300 -0.404 0.000 0.995 90 D CA 0.814 54.375 54.000 -0.730 0.000 0.846 90 D CB -1.167 39.221 40.800 -0.686 0.000 0.941 90 D HN 0.382 nan 8.370 nan 0.000 0.456 91 F N 0.849 120.698 119.950 -0.168 0.000 2.065 91 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 91 F C 2.827 178.569 175.800 -0.098 0.000 1.112 91 F CA 1.090 59.024 58.000 -0.110 0.000 1.212 91 F CB -0.465 38.478 39.000 -0.094 0.000 0.975 91 F HN -0.123 nan 8.300 nan 0.000 0.476 92 V N -0.201 119.749 119.914 0.060 0.000 2.283 92 V HA -0.273 3.847 4.120 -0.000 0.000 0.243 92 V C 2.547 178.651 176.094 0.015 0.000 1.039 92 V CA 1.612 63.922 62.300 0.016 0.000 1.016 92 V CB -1.225 30.531 31.823 -0.111 0.000 0.650 92 V HN 0.377 nan 8.190 nan 0.000 0.449 93 A N -0.150 122.621 122.820 -0.082 0.000 1.896 93 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 93 A C 2.379 179.923 177.584 -0.066 0.000 1.206 93 A CA 3.102 55.080 52.037 -0.099 0.000 0.647 93 A CB -1.353 17.523 19.000 -0.207 0.000 0.828 93 A HN 0.511 nan 8.150 nan 0.000 0.455 94 T N 0.106 114.613 114.554 -0.080 0.000 2.635 94 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 94 T C 2.232 176.931 174.700 -0.002 0.000 1.040 94 T CA 2.167 64.239 62.100 -0.047 0.000 1.156 94 T CB -0.666 68.174 68.868 -0.047 0.000 0.863 94 T HN 0.715 nan 8.240 nan 0.000 0.430 95 A N 0.728 123.580 122.820 0.052 0.000 1.917 95 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 95 A C 2.596 180.185 177.584 0.008 0.000 1.182 95 A CA 1.762 53.843 52.037 0.072 0.000 0.633 95 A CB -1.061 18.078 19.000 0.232 0.000 0.819 95 A HN 0.380 nan 8.150 nan 0.000 0.448 96 V N -0.487 119.438 119.914 0.018 0.000 2.323 96 V HA -0.194 3.926 4.120 -0.000 0.000 0.244 96 V C 2.343 178.409 176.094 -0.046 0.000 1.041 96 V CA 1.823 64.106 62.300 -0.028 0.000 1.025 96 V CB -0.629 31.190 31.823 -0.006 0.000 0.656 96 V HN 0.490 nan 8.190 nan 0.000 0.451 97 I N 0.750 121.297 120.570 -0.039 0.000 2.361 97 I HA -0.193 3.977 4.170 -0.000 0.000 0.251 97 I C 2.086 178.176 176.117 -0.044 0.000 1.133 97 I CA 1.450 62.723 61.300 -0.045 0.000 1.413 97 I CB -1.000 36.974 38.000 -0.044 0.000 1.073 97 I HN 0.375 nan 8.210 nan 0.000 0.424 98 N N -0.347 118.330 118.700 -0.038 0.000 2.207 98 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 98 N C 2.021 177.502 175.510 -0.048 0.000 1.020 98 N CA 0.857 53.885 53.050 -0.036 0.000 0.858 98 N CB -0.316 38.157 38.487 -0.025 0.000 0.991 98 N HN 0.407 nan 8.380 nan 0.000 0.427 99 G N 1.582 110.346 108.800 -0.061 0.000 2.446 99 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 99 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 99 G C 1.484 176.336 174.900 -0.080 0.000 1.168 99 G CA 0.701 45.751 45.100 -0.083 0.000 0.771 99 G HN 0.157 nan 8.290 nan 0.000 0.551 100 M N -0.555 118.998 119.600 -0.079 0.000 2.117 100 M HA -0.030 4.450 4.480 -0.000 0.000 0.262 100 M C 2.572 178.833 176.300 -0.065 0.000 1.065 100 M CA 1.666 56.918 55.300 -0.080 0.000 1.114 100 M CB -0.320 32.229 32.600 -0.085 0.000 1.361 100 M HN 0.331 nan 8.290 nan 0.000 0.408 101 M N 0.677 120.244 119.600 -0.055 0.000 2.149 101 M HA -0.233 4.247 4.480 -0.000 0.000 0.261 101 M C 2.062 178.337 176.300 -0.043 0.000 1.064 101 M CA 1.919 57.193 55.300 -0.045 0.000 1.102 101 M CB -0.632 31.945 32.600 -0.037 0.000 1.369 101 M HN 0.282 nan 8.290 nan 0.000 0.408 102 Q N -0.809 118.964 119.800 -0.046 0.000 2.049 102 Q HA -0.115 4.225 4.340 -0.000 0.000 0.198 102 Q C 1.893 177.865 176.000 -0.047 0.000 0.971 102 Q CA 1.972 57.749 55.803 -0.043 0.000 0.833 102 Q CB -0.146 28.564 28.738 -0.046 0.000 0.896 102 Q HN 0.431 nan 8.270 nan 0.000 0.434 103 V N 2.268 122.148 119.914 -0.057 0.000 2.255 103 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 103 V C 2.617 178.680 176.094 -0.051 0.000 1.051 103 V CA 2.453 64.718 62.300 -0.059 0.000 1.018 103 V CB -0.988 30.791 31.823 -0.074 0.000 0.641 103 V HN 0.618 nan 8.190 nan 0.000 0.445 104 Q N -0.268 119.502 119.800 -0.051 0.000 2.124 104 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 104 Q C 2.204 178.184 176.000 -0.034 0.000 0.977 104 Q CA 2.009 57.787 55.803 -0.042 0.000 0.850 104 Q CB -0.471 28.241 28.738 -0.043 0.000 0.901 104 Q HN 0.560 nan 8.270 nan 0.000 0.429 105 L N 1.112 122.314 121.223 -0.034 0.000 2.046 105 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 105 L C 2.693 179.547 176.870 -0.027 0.000 1.077 105 L CA 2.035 56.858 54.840 -0.028 0.000 0.747 105 L CB -0.461 41.581 42.059 -0.027 0.000 0.896 105 L HN 0.518 nan 8.230 nan 0.000 0.432 106 E N -0.804 119.379 120.200 -0.030 0.000 2.122 106 E HA -0.142 4.208 4.350 -0.000 0.000 0.190 106 E C 1.670 178.254 176.600 -0.026 0.000 0.977 106 E CA 1.399 57.783 56.400 -0.027 0.000 0.820 106 E CB -0.376 29.307 29.700 -0.029 0.000 0.770 106 E HN 0.425 nan 8.360 nan 0.000 0.462 107 T N -1.149 113.388 114.554 -0.029 0.000 3.129 107 T HA 0.054 4.404 4.350 -0.000 0.000 0.251 107 T C 0.450 175.137 174.700 -0.021 0.000 1.117 107 T CA 0.195 62.280 62.100 -0.025 0.000 1.034 107 T CB -0.144 68.707 68.868 -0.028 0.000 0.968 107 T HN 0.177 nan 8.240 nan 0.000 0.526 108 E N -0.392 119.794 120.200 -0.022 0.000 2.971 108 E HA -0.155 4.195 4.350 -0.000 0.000 0.271 108 E C -0.488 176.099 176.600 -0.021 0.000 1.053 108 E CA 0.535 56.922 56.400 -0.021 0.000 0.817 108 E CB -2.337 27.351 29.700 -0.019 0.000 1.410 108 E HN 0.531 nan 8.360 nan 0.000 0.445 109 V N 0.997 120.899 119.914 -0.020 0.000 2.398 109 V HA 0.278 4.398 4.120 -0.000 0.000 0.286 109 V C -2.067 174.014 176.094 -0.021 0.000 1.026 109 V CA -1.795 60.497 62.300 -0.014 0.000 0.868 109 V CB 1.706 33.530 31.823 0.002 0.000 0.982 109 V HN -0.115 nan 8.190 nan 0.000 0.443 110 P HA 0.145 nan 4.420 nan 0.000 0.267 110 P C -0.874 176.411 177.300 -0.024 0.000 1.205 110 P CA 0.146 63.234 63.100 -0.021 0.000 0.765 110 P CB 0.539 32.228 31.700 -0.018 0.000 0.828 111 V N 5.360 125.251 119.914 -0.039 0.000 2.380 111 V HA 0.229 4.348 4.120 -0.000 0.000 0.286 111 V C -0.185 175.869 176.094 -0.066 0.000 1.015 111 V CA -0.591 61.670 62.300 -0.065 0.000 0.834 111 V CB 1.177 32.952 31.823 -0.080 0.000 1.009 111 V HN 0.301 nan 8.190 nan 0.000 0.428 112 L N 3.405 124.583 121.223 -0.074 0.000 2.292 112 L HA 0.497 4.837 4.340 -0.000 0.000 0.284 112 L C 0.707 177.502 176.870 -0.126 0.000 1.065 112 L CA 0.429 55.228 54.840 -0.069 0.000 0.806 112 L CB 1.577 43.624 42.059 -0.021 0.000 1.175 112 L HN 0.618 nan 8.230 nan 0.000 0.431 113 S N 2.138 117.779 115.700 -0.098 0.000 2.465 113 S HA 0.474 4.944 4.470 -0.000 0.000 0.279 113 S C 0.234 174.756 174.600 -0.130 0.000 1.201 113 S CA -0.548 57.584 58.200 -0.114 0.000 1.053 113 S CB 0.448 63.603 63.200 -0.075 0.000 0.953 113 S HN 0.399 nan 8.310 nan 0.000 0.488 114 V N 5.724 125.530 119.914 -0.179 0.000 3.017 114 V HA 0.219 4.339 4.120 -0.000 0.000 0.354 114 V C -0.343 175.663 176.094 -0.147 0.000 1.389 114 V CA -0.374 61.797 62.300 -0.215 0.000 1.163 114 V CB 0.837 32.487 31.823 -0.287 0.000 1.178 114 V HN 0.696 nan 8.190 nan 0.000 0.547 115 V N 4.041 123.914 119.914 -0.069 0.000 2.267 115 V HA 0.301 4.421 4.120 -0.000 0.000 0.254 115 V C 0.001 176.140 176.094 0.074 0.000 1.144 115 V CA -0.098 62.217 62.300 0.025 0.000 0.992 115 V CB 0.699 32.514 31.823 -0.012 0.000 1.199 115 V HN 0.242 nan 8.190 nan 0.000 0.493 116 L N 3.752 125.096 121.223 0.202 0.000 2.312 116 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 116 L C 0.531 177.554 176.870 0.254 0.000 1.070 116 L CA 0.459 55.459 54.840 0.267 0.000 0.805 116 L CB 1.350 43.654 42.059 0.409 0.000 1.174 116 L HN 0.433 nan 8.230 nan 0.000 0.434 117 T N 4.064 118.672 114.554 0.090 0.000 2.892 117 T HA 0.449 4.799 4.350 -0.000 0.000 0.311 117 T C -2.250 172.383 174.700 -0.112 0.000 1.033 117 T CA -0.950 61.115 62.100 -0.058 0.000 0.991 117 T CB 1.594 70.433 68.868 -0.049 0.000 0.981 117 T HN 0.333 nan 8.240 nan 0.000 0.457 118 P HA 0.282 nan 4.420 nan 0.000 0.272 118 P C 0.888 178.053 177.300 -0.225 0.000 1.230 118 P CA -0.462 62.528 63.100 -0.183 0.000 0.788 118 P CB 0.738 32.166 31.700 -0.453 0.000 0.949 119 H N -0.401 118.644 119.070 -0.041 0.000 2.363 119 H HA 0.006 4.562 4.556 -0.000 0.000 0.301 119 H C 0.730 175.778 175.328 -0.467 0.000 1.074 119 H CA 1.530 57.466 56.048 -0.187 0.000 1.354 119 H CB 0.223 29.945 29.762 -0.067 0.000 1.397 119 H HN 0.491 nan 8.280 nan 0.000 0.516 120 H N -0.941 118.148 119.070 0.032 0.000 3.218 120 H HA 0.353 4.909 4.556 -0.000 0.000 0.303 120 H C 0.269 175.334 175.328 -0.439 0.000 1.605 120 H CA 0.101 56.071 56.048 -0.130 0.000 1.298 120 H CB 1.929 31.696 29.762 0.008 0.000 1.856 120 H HN 0.278 nan 8.280 nan 0.000 0.656 121 S N -0.386 115.476 115.700 0.270 0.000 3.345 121 S HA -0.165 4.305 4.470 -0.000 0.000 0.804 121 S C 0.751 175.453 174.600 0.170 0.000 1.022 121 S CA 0.316 58.608 58.200 0.154 0.000 1.189 121 S CB -0.177 63.065 63.200 0.069 0.000 0.797 121 S HN 0.813 nan 8.310 nan 0.000 0.296 122 K N 1.631 122.089 120.400 0.098 0.000 2.015 122 K HA -0.227 4.093 4.320 -0.000 0.000 0.220 122 K C 1.839 178.533 176.600 0.156 0.000 1.055 122 K CA 2.967 59.315 56.287 0.103 0.000 0.951 122 K CB -0.889 31.638 32.500 0.046 0.000 0.725 122 K HN 0.724 nan 8.250 nan 0.000 0.449 123 E N -0.461 119.789 120.200 0.084 0.000 2.065 123 E HA -0.221 4.128 4.350 -0.000 0.000 0.201 123 E C 2.218 178.964 176.600 0.243 0.000 1.016 123 E CA 1.926 58.379 56.400 0.089 0.000 0.818 123 E CB -0.576 29.089 29.700 -0.058 0.000 0.749 123 E HN 0.422 nan 8.360 nan 0.000 0.453 124 H N -0.376 118.853 119.070 0.265 0.000 2.290 124 H HA -0.138 4.418 4.556 -0.000 0.000 0.298 124 H C 2.260 177.898 175.328 0.517 0.000 1.087 124 H CA 1.758 58.053 56.048 0.413 0.000 1.291 124 H CB -0.681 29.283 29.762 0.336 0.000 1.369 124 H HN 0.334 nan 8.280 nan 0.000 0.492 125 H N 1.161 120.496 119.070 0.441 0.000 2.267 125 H HA -0.129 4.427 4.556 -0.000 0.000 0.297 125 H C 1.413 176.924 175.328 0.306 0.000 1.080 125 H CA 1.896 58.142 56.048 0.331 0.000 1.278 125 H CB -0.016 29.874 29.762 0.213 0.000 1.365 125 H HN 0.277 nan 8.280 nan 0.000 0.489 126 D N 0.042 120.684 120.400 0.403 0.000 2.116 126 D HA -0.176 4.463 4.640 -0.000 0.000 0.193 126 D C 2.138 178.563 176.300 0.207 0.000 0.998 126 D CA 1.201 55.361 54.000 0.266 0.000 0.836 126 D CB -0.918 39.997 40.800 0.192 0.000 0.951 126 D HN 0.319 nan 8.370 nan 0.000 0.449 127 F N 0.346 120.366 119.950 0.116 0.000 2.043 127 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 127 F C 2.083 177.831 175.800 -0.088 0.000 1.121 127 F CA 1.541 59.525 58.000 -0.027 0.000 1.199 127 F CB -0.594 38.321 39.000 -0.141 0.000 0.968 127 F HN -0.093 nan 8.300 nan 0.000 0.478 128 F N -0.538 119.467 119.950 0.092 0.000 2.234 128 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 128 F C 2.764 178.404 175.800 -0.267 0.000 1.087 128 F CA 1.584 59.518 58.000 -0.111 0.000 1.340 128 F CB -1.082 37.846 39.000 -0.120 0.000 1.031 128 F HN 0.187 nan 8.300 nan 0.000 0.500 129 H N 0.555 119.515 119.070 -0.183 0.000 2.387 129 H HA -0.171 4.385 4.556 -0.000 0.000 0.299 129 H C 2.089 177.358 175.328 -0.099 0.000 1.099 129 H CA 1.722 57.638 56.048 -0.219 0.000 1.315 129 H CB -0.117 29.545 29.762 -0.167 0.000 1.380 129 H HN 0.267 nan 8.280 nan 0.000 0.513 130 A N 0.481 123.338 122.820 0.061 0.000 1.874 130 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 130 A C 2.454 179.979 177.584 -0.098 0.000 1.189 130 A CA 1.126 53.165 52.037 0.003 0.000 0.615 130 A CB -1.001 17.975 19.000 -0.041 0.000 0.830 130 A HN 0.614 nan 8.150 nan 0.000 0.443 131 H N -1.845 117.018 119.070 -0.345 0.000 2.352 131 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 131 H C 1.801 177.123 175.328 -0.011 0.000 1.097 131 H CA 1.962 57.837 56.048 -0.288 0.000 1.311 131 H CB -0.199 29.246 29.762 -0.529 0.000 1.377 131 H HN 0.435 nan 8.280 nan 0.000 0.504 132 F N 1.576 121.430 119.950 -0.161 0.000 2.236 132 F HA -0.199 4.328 4.527 -0.000 0.000 0.302 132 F C 2.651 178.347 175.800 -0.173 0.000 1.073 132 F CA 1.490 59.394 58.000 -0.160 0.000 1.336 132 F CB -0.370 38.511 39.000 -0.198 0.000 1.040 132 F HN 0.160 nan 8.300 nan 0.000 0.507 133 K N 0.021 120.401 120.400 -0.034 0.000 2.026 133 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 133 K C 2.078 178.597 176.600 -0.134 0.000 1.048 133 K CA 1.542 57.784 56.287 -0.074 0.000 0.929 133 K CB -0.322 32.137 32.500 -0.069 0.000 0.713 133 K HN 0.088 nan 8.250 nan 0.000 0.439 134 V N 1.941 121.720 119.914 -0.225 0.000 2.261 134 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 134 V C 2.258 178.191 176.094 -0.268 0.000 1.047 134 V CA 1.768 63.902 62.300 -0.277 0.000 1.015 134 V CB -0.419 31.146 31.823 -0.430 0.000 0.642 134 V HN 0.327 nan 8.190 nan 0.000 0.446 135 K N 0.645 120.845 120.400 -0.333 0.000 2.103 135 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 135 K C 2.232 178.742 176.600 -0.149 0.000 1.048 135 K CA 1.602 57.732 56.287 -0.262 0.000 0.930 135 K CB -1.279 30.994 32.500 -0.378 0.000 0.716 135 K HN 0.547 nan 8.250 nan 0.000 0.444 136 G N 1.250 109.986 108.800 -0.106 0.000 2.446 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 136 G C 1.765 176.715 174.900 0.082 0.000 1.168 136 G CA 0.988 46.133 45.100 0.074 0.000 0.771 136 G HN 0.140 nan 8.290 nan 0.000 0.551 137 V N 0.765 120.627 119.914 -0.086 0.000 2.261 137 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 137 V C 2.698 178.601 176.094 -0.318 0.000 1.047 137 V CA 2.372 64.528 62.300 -0.239 0.000 1.015 137 V CB -0.643 31.011 31.823 -0.282 0.000 0.642 137 V HN 0.485 nan 8.190 nan 0.000 0.446 138 E N 0.165 120.241 120.200 -0.206 0.000 2.097 138 E HA -0.272 4.078 4.350 -0.000 0.000 0.196 138 E C 2.314 178.922 176.600 0.013 0.000 1.000 138 E CA 1.461 57.791 56.400 -0.117 0.000 0.804 138 E CB -0.394 29.267 29.700 -0.065 0.000 0.740 138 E HN 0.614 nan 8.360 nan 0.000 0.454 139 A N 1.570 124.448 122.820 0.096 0.000 1.865 139 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 139 A C 2.446 180.291 177.584 0.435 0.000 1.191 139 A CA 2.021 54.221 52.037 0.273 0.000 0.623 139 A CB -0.928 18.276 19.000 0.339 0.000 0.826 139 A HN 0.322 nan 8.150 nan 0.000 0.444 140 A N -0.737 122.252 122.820 0.281 0.000 1.892 140 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 140 A C 1.974 179.627 177.584 0.114 0.000 1.188 140 A CA 1.916 53.853 52.037 -0.166 0.000 0.631 140 A CB -1.215 17.516 19.000 -0.448 0.000 0.822 140 A HN 0.792 nan 8.150 nan 0.000 0.447 141 H N -1.004 118.074 119.070 0.013 0.000 2.353 141 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 141 H C 2.583 177.947 175.328 0.060 0.000 1.090 141 H CA 0.665 56.727 56.048 0.024 0.000 1.327 141 H CB -0.024 29.747 29.762 0.015 0.000 1.383 141 H HN 0.584 nan 8.280 nan 0.000 0.508 142 A N 1.436 124.386 122.820 0.216 0.000 1.883 142 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 142 A C 2.610 180.286 177.584 0.154 0.000 1.186 142 A CA 1.516 53.644 52.037 0.151 0.000 0.624 142 A CB -1.011 18.064 19.000 0.124 0.000 0.822 142 A HN 0.471 nan 8.150 nan 0.000 0.444 143 A N -0.150 122.805 122.820 0.224 0.000 1.873 143 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 143 A C 2.225 179.933 177.584 0.206 0.000 1.193 143 A CA 1.717 53.904 52.037 0.250 0.000 0.629 143 A CB -0.779 18.479 19.000 0.430 0.000 0.826 143 A HN 0.492 nan 8.150 nan 0.000 0.447 144 L N -1.082 120.271 121.223 0.218 0.000 1.989 144 L HA -0.298 4.042 4.340 -0.000 0.000 0.211 144 L C 2.989 179.925 176.870 0.110 0.000 1.071 144 L CA 1.964 56.930 54.840 0.209 0.000 0.749 144 L CB -0.889 41.259 42.059 0.148 0.000 0.890 144 L HN 0.510 nan 8.230 nan 0.000 0.431 145 Q N -0.376 119.474 119.800 0.083 0.000 2.029 145 Q HA -0.295 4.045 4.340 -0.000 0.000 0.209 145 Q C 2.223 178.238 176.000 0.025 0.000 0.999 145 Q CA 2.094 57.924 55.803 0.045 0.000 0.857 145 Q CB -0.343 28.424 28.738 0.048 0.000 0.926 145 Q HN 0.363 nan 8.270 nan 0.000 0.415 146 I N -0.155 120.432 120.570 0.029 0.000 2.252 146 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 146 I C 1.988 178.077 176.117 -0.046 0.000 1.102 146 I CA 1.027 62.326 61.300 -0.001 0.000 1.385 146 I CB -0.163 37.842 38.000 0.009 0.000 1.064 146 I HN -0.014 nan 8.210 nan 0.000 0.414 147 V N -0.245 119.617 119.914 -0.086 0.000 2.407 147 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 147 V C 2.652 178.638 176.094 -0.181 0.000 1.055 147 V CA 2.015 64.173 62.300 -0.235 0.000 1.049 147 V CB -0.975 30.506 31.823 -0.570 0.000 0.662 147 V HN 0.606 nan 8.190 nan 0.000 0.455 148 S N -0.510 115.140 115.700 -0.083 0.000 2.338 148 S HA -0.210 4.260 4.470 -0.000 0.000 0.218 148 S C 2.047 176.629 174.600 -0.031 0.000 1.032 148 S CA 1.429 59.610 58.200 -0.032 0.000 0.999 148 S CB -0.346 62.862 63.200 0.014 0.000 0.905 148 S HN 0.578 nan 8.310 nan 0.000 0.439 149 E N 1.161 121.347 120.200 -0.022 0.000 2.147 149 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 149 E C 2.302 178.886 176.600 -0.026 0.000 1.005 149 E CA 1.148 57.538 56.400 -0.018 0.000 0.810 149 E CB -0.332 29.361 29.700 -0.011 0.000 0.736 149 E HN 0.593 nan 8.360 nan 0.000 0.460 150 R N -0.049 120.426 120.500 -0.042 0.000 2.115 150 R HA 0.026 4.366 4.340 -0.000 0.000 0.226 150 R C 2.388 178.662 176.300 -0.044 0.000 1.100 150 R CA 0.952 57.025 56.100 -0.045 0.000 0.980 150 R CB -0.141 30.123 30.300 -0.060 0.000 0.875 150 R HN -0.030 nan 8.270 nan 0.000 0.445 151 S N 0.269 115.939 115.700 -0.050 0.000 2.481 151 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 151 S C 1.989 176.576 174.600 -0.021 0.000 0.996 151 S CA 1.271 59.448 58.200 -0.038 0.000 0.942 151 S CB 0.108 63.284 63.200 -0.040 0.000 0.768 151 S HN 0.492 nan 8.310 nan 0.000 0.520 152 R N 0.583 121.072 120.500 -0.018 0.000 2.468 152 R HA 0.474 4.814 4.340 -0.000 0.000 0.280 152 R C 0.340 176.633 176.300 -0.011 0.000 0.963 152 R CA -0.065 56.029 56.100 -0.011 0.000 1.083 152 R CB -0.753 29.542 30.300 -0.008 0.000 1.200 152 R HN 0.415 nan 8.270 nan 0.000 0.541 153 I N 1.916 122.477 120.570 -0.015 0.000 2.416 153 I HA 0.287 4.457 4.170 -0.000 0.000 0.288 153 I C 0.745 176.855 176.117 -0.011 0.000 1.051 153 I CA -0.631 60.661 61.300 -0.013 0.000 1.375 153 I CB 1.832 39.822 38.000 -0.016 0.000 1.407 153 I HN 0.328 nan 8.210 nan 0.000 0.516 154 A N 5.828 128.643 122.820 -0.009 0.000 2.655 154 A HA 0.374 4.694 4.320 -0.000 0.000 0.297 154 A C 1.307 178.887 177.584 -0.008 0.000 1.461 154 A CA -0.023 52.010 52.037 -0.007 0.000 1.146 154 A CB -0.112 18.884 19.000 -0.006 0.000 1.108 154 A HN 0.950 nan 8.150 nan 0.000 0.550 155 A N 3.333 126.147 122.820 -0.009 0.000 2.216 155 A HA 0.235 4.555 4.320 -0.000 0.000 0.214 155 A C 1.234 178.813 177.584 -0.008 0.000 1.160 155 A CA 0.181 52.212 52.037 -0.009 0.000 0.725 155 A CB -0.697 18.297 19.000 -0.010 0.000 0.784 155 A HN 0.892 nan 8.150 nan 0.000 0.472 156 L N 0.000 121.219 121.223 -0.007 0.000 2.949 156 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 156 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 156 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 156 L HN 0.000 nan 8.230 nan 0.000 0.502