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 1m9y_1_H DATA FIRST_RESID 12 DATA SEQUENCE HQAISPRTLN AWVKVVEEKA FSPEVIPMFS ALSEGATPQD LNTMLNTVGG DATA SEQUENCE HQAAMQMLKE TINEEAAEWD RLHPVAAAPI APGQMREPRG SDIAGTTSTL DATA SEQUENCE QEQIGWMTHN PPIPVGEIYK RWIILGLNKI VRMYS 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.315 175.328 -0.022 0.000 0.993 12 H CA 0.000 56.033 56.048 -0.024 0.000 1.023 12 H CB 0.000 29.746 29.762 -0.027 0.000 1.292 13 Q N 3.170 122.642 119.800 -0.547 0.000 2.337 13 Q HA 0.779 5.119 4.340 0.000 0.000 0.266 13 Q C -0.451 175.233 176.000 -0.527 0.000 1.023 13 Q CA -0.842 54.671 55.803 -0.483 0.000 0.829 13 Q CB 2.429 31.066 28.738 -0.168 0.000 1.306 13 Q HN 0.812 nan 8.270 nan 0.000 0.449 14 A N 2.095 124.692 122.820 -0.371 0.000 2.406 14 A HA 0.209 4.529 4.320 0.000 0.000 0.243 14 A C -0.123 177.459 177.584 -0.004 0.000 1.082 14 A CA -0.342 51.663 52.037 -0.054 0.000 0.786 14 A CB 0.145 19.133 19.000 -0.020 0.000 1.029 14 A HN 0.754 nan 8.150 nan 0.000 0.495 15 I N 1.159 121.757 120.570 0.048 0.000 2.710 15 I HA 0.086 4.256 4.170 0.000 0.000 0.286 15 I C 1.021 177.143 176.117 0.008 0.000 1.181 15 I CA 0.942 62.256 61.300 0.023 0.000 1.430 15 I CB 0.749 38.763 38.000 0.023 0.000 1.367 15 I HN 0.587 nan 8.210 nan 0.000 0.577 16 S N 7.854 123.553 115.700 -0.001 0.000 2.549 16 S HA 0.268 4.738 4.470 0.000 0.000 0.283 16 S C -1.563 173.046 174.600 0.015 0.000 1.320 16 S CA -0.936 57.264 58.200 -0.000 0.000 1.058 16 S CB 0.780 63.977 63.200 -0.005 0.000 0.882 16 S HN 0.549 nan 8.310 nan 0.000 0.498 17 P HA -0.056 nan 4.420 nan 0.000 0.220 17 P C 1.177 178.495 177.300 0.030 0.000 1.148 17 P CA 0.685 63.800 63.100 0.026 0.000 0.803 17 P CB 0.168 31.880 31.700 0.019 0.000 0.782 18 R N -0.849 119.663 120.500 0.020 0.000 2.092 18 R HA -0.008 4.332 4.340 0.000 0.000 0.231 18 R C 1.910 178.229 176.300 0.032 0.000 1.119 18 R CA 1.617 57.730 56.100 0.021 0.000 0.970 18 R CB -2.406 27.900 30.300 0.011 0.000 0.864 18 R HN 0.271 nan 8.270 nan 0.000 0.440 19 T N 1.754 116.325 114.554 0.028 0.000 2.857 19 T HA 0.085 4.435 4.350 0.000 0.000 0.266 19 T C 2.135 176.886 174.700 0.086 0.000 1.048 19 T CA 0.599 62.719 62.100 0.033 0.000 1.139 19 T CB -0.191 68.673 68.868 -0.007 0.000 0.874 19 T HN 0.054 nan 8.240 nan 0.000 0.455 20 L N 2.007 123.283 121.223 0.089 0.000 2.046 20 L HA -0.115 4.225 4.340 0.000 0.000 0.208 20 L C 2.923 179.893 176.870 0.165 0.000 1.077 20 L CA 1.526 56.458 54.840 0.154 0.000 0.747 20 L CB -0.840 41.287 42.059 0.113 0.000 0.896 20 L HN 0.445 nan 8.230 nan 0.000 0.432 21 N N 0.822 119.579 118.700 0.095 0.000 2.244 21 N HA -0.174 4.566 4.740 0.000 0.000 0.183 21 N C 1.829 177.374 175.510 0.059 0.000 1.016 21 N CA 1.352 54.438 53.050 0.059 0.000 0.866 21 N CB 0.179 38.687 38.487 0.035 0.000 0.980 21 N HN 0.286 nan 8.380 nan 0.000 0.430 22 A N 1.602 124.476 122.820 0.089 0.000 1.873 22 A HA -0.157 4.164 4.320 0.000 0.000 0.215 22 A C 2.047 179.713 177.584 0.136 0.000 1.186 22 A CA 1.108 53.198 52.037 0.089 0.000 0.616 22 A CB -1.622 17.435 19.000 0.095 0.000 0.823 22 A HN 0.731 nan 8.150 nan 0.000 0.442 23 W N 0.722 122.018 121.300 -0.008 0.000 2.342 23 W HA -0.173 4.487 4.660 0.000 0.000 0.297 23 W C 1.595 178.110 176.519 -0.008 0.000 1.213 23 W CA 1.883 59.232 57.345 0.007 0.000 1.251 23 W CB -0.160 29.315 29.460 0.026 0.000 1.136 23 W HN 0.184 nan 8.180 nan 0.000 0.526 24 V N 2.057 121.850 119.914 -0.201 0.000 2.295 24 V HA -0.325 3.796 4.120 0.000 0.000 0.246 24 V C 2.655 178.595 176.094 -0.257 0.000 1.049 24 V CA 2.089 64.207 62.300 -0.303 0.000 1.024 24 V CB -0.833 30.927 31.823 -0.105 0.000 0.648 24 V HN 0.017 nan 8.190 nan 0.000 0.447 25 K N -0.165 120.151 120.400 -0.140 0.000 2.063 25 K HA -0.131 4.189 4.320 0.000 0.000 0.208 25 K C 2.072 178.575 176.600 -0.161 0.000 1.048 25 K CA 1.255 57.472 56.287 -0.116 0.000 0.928 25 K CB -0.838 31.630 32.500 -0.054 0.000 0.713 25 K HN 0.411 nan 8.250 nan 0.000 0.442 26 V N 0.824 120.629 119.914 -0.182 0.000 2.261 26 V HA -0.192 3.928 4.120 0.000 0.000 0.246 26 V C 2.498 178.385 176.094 -0.345 0.000 1.047 26 V CA 1.406 63.591 62.300 -0.192 0.000 1.015 26 V CB -0.407 31.358 31.823 -0.095 0.000 0.642 26 V HN -0.023 nan 8.190 nan 0.000 0.446 27 V N 0.647 120.204 119.914 -0.595 0.000 2.490 27 V HA -0.279 3.841 4.120 0.000 0.000 0.250 27 V C 2.539 178.296 176.094 -0.562 0.000 1.061 27 V CA 2.310 64.159 62.300 -0.751 0.000 1.064 27 V CB -0.624 30.578 31.823 -1.035 0.000 0.670 27 V HN 0.828 nan 8.190 nan 0.000 0.461 28 E N 0.520 120.500 120.200 -0.366 0.000 2.150 28 E HA -0.285 4.065 4.350 0.000 0.000 0.193 28 E C 2.057 178.559 176.600 -0.164 0.000 0.985 28 E CA 1.652 57.928 56.400 -0.207 0.000 0.814 28 E CB -0.078 29.535 29.700 -0.144 0.000 0.752 28 E HN 0.688 nan 8.360 nan 0.000 0.466 29 E N 0.974 121.074 120.200 -0.167 0.000 2.075 29 E HA -0.074 4.276 4.350 0.000 0.000 0.190 29 E C 1.649 178.174 176.600 -0.125 0.000 0.969 29 E CA 1.041 57.371 56.400 -0.117 0.000 0.815 29 E CB 0.052 29.698 29.700 -0.090 0.000 0.776 29 E HN 0.001 nan 8.360 nan 0.000 0.457 30 K N 0.955 121.256 120.400 -0.166 0.000 2.525 30 K HA 0.214 4.534 4.320 0.000 0.000 0.192 30 K C 1.158 177.636 176.600 -0.202 0.000 1.029 30 K CA 0.607 56.804 56.287 -0.148 0.000 1.029 30 K CB -0.320 32.100 32.500 -0.134 0.000 0.814 30 K HN 0.293 nan 8.250 nan 0.000 0.503 31 A N 1.471 124.115 122.820 -0.293 0.000 5.318 31 A HA -0.293 4.027 4.320 0.000 0.000 0.329 31 A C 0.070 177.219 177.584 -0.725 0.000 1.789 31 A CA 1.551 53.366 52.037 -0.371 0.000 0.711 31 A CB -1.522 17.406 19.000 -0.121 0.000 1.398 31 A HN 0.267 nan 8.150 nan 0.000 0.392 32 F N 1.181 121.082 119.950 -0.082 0.000 2.471 32 F HA 0.493 5.021 4.527 0.000 0.000 0.318 32 F C 0.941 176.749 175.800 0.014 0.000 1.308 32 F CA 0.256 58.218 58.000 -0.065 0.000 1.162 32 F CB 0.924 39.855 39.000 -0.115 0.000 1.383 32 F HN 0.737 nan 8.300 nan 0.000 0.552 33 S N -0.433 115.335 115.700 0.112 0.000 2.672 33 S HA 0.456 4.926 4.470 0.000 0.000 0.276 33 S C -1.916 172.753 174.600 0.115 0.000 1.207 33 S CA -1.355 56.907 58.200 0.104 0.000 1.002 33 S CB 1.713 64.943 63.200 0.049 0.000 0.998 33 S HN 0.086 nan 8.310 nan 0.000 0.542 34 P HA -0.078 nan 4.420 nan 0.000 0.220 34 P C 0.665 178.023 177.300 0.096 0.000 1.144 34 P CA 1.079 64.237 63.100 0.096 0.000 0.800 34 P CB -0.010 31.734 31.700 0.074 0.000 0.772 35 E N -1.078 119.171 120.200 0.082 0.000 2.347 35 E HA -0.068 4.282 4.350 0.000 0.000 0.196 35 E C 1.882 178.547 176.600 0.109 0.000 1.008 35 E CA 0.221 56.668 56.400 0.078 0.000 0.852 35 E CB -1.301 28.429 29.700 0.051 0.000 0.783 35 E HN 0.042 nan 8.360 nan 0.000 0.505 36 V N 0.385 120.376 119.914 0.128 0.000 2.469 36 V HA -0.261 3.859 4.120 0.000 0.000 0.251 36 V C 1.747 178.017 176.094 0.294 0.000 1.064 36 V CA 1.469 63.891 62.300 0.204 0.000 1.066 36 V CB -0.188 31.764 31.823 0.214 0.000 0.667 36 V HN 0.265 nan 8.190 nan 0.000 0.461 37 I N 0.055 120.757 120.570 0.221 0.000 2.202 37 I HA -0.092 4.078 4.170 0.000 0.000 0.242 37 I C -0.096 176.147 176.117 0.211 0.000 1.091 37 I CA 1.507 62.935 61.300 0.213 0.000 1.368 37 I CB -1.307 36.776 38.000 0.138 0.000 1.058 37 I HN 0.362 nan 8.210 nan 0.000 0.410 38 P HA -0.165 nan 4.420 nan 0.000 0.216 38 P C 1.818 179.188 177.300 0.118 0.000 1.150 38 P CA 1.430 64.597 63.100 0.113 0.000 0.837 38 P CB -0.043 31.707 31.700 0.083 0.000 0.786 39 M N -2.291 117.409 119.600 0.167 0.000 2.132 39 M HA -0.080 4.400 4.480 0.000 0.000 0.263 39 M C 2.047 178.449 176.300 0.170 0.000 1.065 39 M CA 1.440 56.843 55.300 0.172 0.000 1.122 39 M CB -1.602 31.141 32.600 0.239 0.000 1.365 39 M HN -0.057 nan 8.290 nan 0.000 0.411 40 F N 1.100 121.128 119.950 0.130 0.000 2.126 40 F HA -0.203 4.324 4.527 0.000 0.000 0.299 40 F C 2.393 178.106 175.800 -0.144 0.000 1.096 40 F CA 1.637 59.575 58.000 -0.103 0.000 1.255 40 F CB -0.324 38.605 39.000 -0.118 0.000 0.997 40 F HN 0.070 nan 8.300 nan 0.000 0.479 41 S N -0.082 115.576 115.700 -0.070 0.000 2.406 41 S HA -0.035 4.435 4.470 0.000 0.000 0.228 41 S C 2.215 176.689 174.600 -0.209 0.000 1.020 41 S CA 0.813 58.916 58.200 -0.161 0.000 0.965 41 S CB -0.546 62.657 63.200 0.005 0.000 0.798 41 S HN 0.519 nan 8.310 nan 0.000 0.488 42 A N 1.059 123.797 122.820 -0.136 0.000 1.930 42 A HA 0.198 4.518 4.320 0.000 0.000 0.215 42 A C 1.889 179.377 177.584 -0.160 0.000 1.176 42 A CA 0.684 52.655 52.037 -0.110 0.000 0.632 42 A CB -0.442 18.531 19.000 -0.045 0.000 0.819 42 A HN 0.450 nan 8.150 nan 0.000 0.445 43 L N 0.519 121.612 121.223 -0.217 0.000 2.465 43 L HA -0.041 4.299 4.340 0.000 0.000 0.224 43 L C 1.928 178.592 176.870 -0.342 0.000 1.145 43 L CA 1.179 55.884 54.840 -0.226 0.000 0.834 43 L CB -0.078 41.873 42.059 -0.180 0.000 0.944 43 L HN 0.545 nan 8.230 nan 0.000 0.451 44 S N -2.283 113.126 115.700 -0.486 0.000 2.602 44 S HA 0.146 4.616 4.470 0.000 0.000 0.240 44 S C 0.340 174.758 174.600 -0.303 0.000 0.992 44 S CA -0.653 57.241 58.200 -0.510 0.000 0.971 44 S CB -0.170 62.478 63.200 -0.921 0.000 0.855 44 S HN 0.245 nan 8.310 nan 0.000 0.481 45 E N 1.468 121.540 120.200 -0.212 0.000 2.415 45 E HA 0.370 4.720 4.350 0.000 0.000 0.260 45 E C 1.074 177.613 176.600 -0.101 0.000 1.016 45 E CA 0.691 57.011 56.400 -0.134 0.000 0.924 45 E CB 0.069 29.711 29.700 -0.098 0.000 0.961 45 E HN 0.619 nan 8.360 nan 0.000 0.459 46 G N 2.515 111.265 108.800 -0.084 0.000 2.148 46 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 46 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 46 G C 0.379 175.247 174.900 -0.054 0.000 0.981 46 G CA -0.040 45.027 45.100 -0.054 0.000 0.670 46 G HN 0.779 nan 8.290 nan 0.000 0.528 47 A N 0.525 123.292 122.820 -0.088 0.000 2.462 47 A HA 0.640 4.960 4.320 0.000 0.000 0.243 47 A C 1.118 178.665 177.584 -0.062 0.000 1.076 47 A CA 1.212 53.200 52.037 -0.081 0.000 0.773 47 A CB 0.161 19.080 19.000 -0.136 0.000 1.010 47 A HN 1.807 nan 8.150 nan 0.000 0.493 48 T N 0.415 114.933 114.554 -0.060 0.000 2.874 48 T HA 0.430 4.780 4.350 0.000 0.000 0.281 48 T C -1.944 172.753 174.700 -0.004 0.000 0.994 48 T CA -1.435 60.625 62.100 -0.066 0.000 1.015 48 T CB 0.781 69.559 68.868 -0.149 0.000 1.028 48 T HN 0.312 nan 8.240 nan 0.000 0.523 49 P HA -0.171 nan 4.420 nan 0.000 0.216 49 P C 1.725 179.091 177.300 0.110 0.000 1.150 49 P CA 1.172 64.349 63.100 0.128 0.000 0.843 49 P CB 0.034 31.722 31.700 -0.020 0.000 0.787 50 Q N -0.370 119.446 119.800 0.026 0.000 2.124 50 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 50 Q C 1.426 177.456 176.000 0.050 0.000 0.977 50 Q CA 1.679 57.501 55.803 0.032 0.000 0.850 50 Q CB -0.410 28.324 28.738 -0.006 0.000 0.901 50 Q HN 0.188 nan 8.270 nan 0.000 0.429 51 D N 0.499 120.916 120.400 0.028 0.000 2.117 51 D HA -0.137 4.503 4.640 0.000 0.000 0.198 51 D C 2.055 178.357 176.300 0.005 0.000 0.982 51 D CA 0.913 54.923 54.000 0.018 0.000 0.828 51 D CB -0.240 40.556 40.800 -0.007 0.000 0.967 51 D HN 0.301 nan 8.370 nan 0.000 0.464 52 L N 0.918 122.150 121.223 0.015 0.000 2.042 52 L HA -0.195 4.145 4.340 0.000 0.000 0.210 52 L C 2.084 178.989 176.870 0.058 0.000 1.076 52 L CA 0.936 55.776 54.840 -0.001 0.000 0.749 52 L CB -0.422 41.621 42.059 -0.027 0.000 0.893 52 L HN 0.005 nan 8.230 nan 0.000 0.432 53 N N -0.548 118.237 118.700 0.143 0.000 2.188 53 N HA -0.124 4.616 4.740 0.000 0.000 0.184 53 N C 1.888 177.465 175.510 0.112 0.000 1.018 53 N CA 1.927 55.068 53.050 0.151 0.000 0.858 53 N CB -0.499 38.089 38.487 0.168 0.000 0.989 53 N HN 0.418 nan 8.380 nan 0.000 0.426 54 T N 0.233 114.839 114.554 0.088 0.000 2.788 54 T HA -0.048 4.302 4.350 0.000 0.000 0.268 54 T C 2.087 176.853 174.700 0.110 0.000 1.044 54 T CA 0.937 63.089 62.100 0.087 0.000 1.139 54 T CB -0.237 68.672 68.868 0.068 0.000 0.867 54 T HN 0.146 nan 8.240 nan 0.000 0.454 55 M N 0.820 120.463 119.600 0.072 0.000 2.108 55 M HA 0.038 4.518 4.480 0.000 0.000 0.261 55 M C 2.291 178.760 176.300 0.282 0.000 1.066 55 M CA 1.567 56.917 55.300 0.084 0.000 1.107 55 M CB -0.731 31.724 32.600 -0.241 0.000 1.356 55 M HN 0.186 nan 8.290 nan 0.000 0.406 56 L N -0.296 121.047 121.223 0.200 0.000 2.141 56 L HA -0.174 4.166 4.340 0.000 0.000 0.209 56 L C 2.099 179.107 176.870 0.230 0.000 1.094 56 L CA 0.636 55.630 54.840 0.256 0.000 0.763 56 L CB -0.820 41.327 42.059 0.147 0.000 0.908 56 L HN 0.340 nan 8.230 nan 0.000 0.437 57 N N -0.511 118.296 118.700 0.178 0.000 2.188 57 N HA -0.158 4.582 4.740 0.000 0.000 0.184 57 N C 1.875 177.467 175.510 0.136 0.000 1.018 57 N CA 1.484 54.616 53.050 0.138 0.000 0.858 57 N CB -0.322 38.232 38.487 0.111 0.000 0.989 57 N HN 0.102 nan 8.380 nan 0.000 0.426 58 T N 0.716 115.369 114.554 0.165 0.000 2.849 58 T HA -0.033 4.317 4.350 0.000 0.000 0.270 58 T C 0.424 175.184 174.700 0.100 0.000 1.066 58 T CA 0.323 62.506 62.100 0.139 0.000 1.130 58 T CB -0.059 68.928 68.868 0.199 0.000 0.864 58 T HN -0.099 nan 8.240 nan 0.000 0.481 59 V N 2.326 122.313 119.914 0.122 0.000 2.403 59 V HA 0.440 4.560 4.120 0.000 0.000 0.265 59 V C 0.973 177.116 176.094 0.081 0.000 1.034 59 V CA -0.430 61.895 62.300 0.041 0.000 1.036 59 V CB 0.164 32.016 31.823 0.047 0.000 1.032 59 V HN 0.358 nan 8.190 nan 0.000 0.478 60 G N 2.822 111.668 108.800 0.076 0.000 2.434 60 G HA2 0.560 4.520 3.960 0.000 0.000 0.330 60 G HA3 0.560 4.520 3.960 0.000 0.000 0.330 60 G C 0.770 175.771 174.900 0.168 0.000 1.155 60 G CA -0.078 45.083 45.100 0.102 0.000 0.917 60 G HN 1.481 nan 8.290 nan 0.000 0.493 61 G N -0.367 108.497 108.800 0.107 0.000 2.147 61 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 61 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 61 G C 0.169 174.988 174.900 -0.135 0.000 1.005 61 G CA 0.729 45.836 45.100 0.012 0.000 0.713 61 G HN 1.074 nan 8.290 nan 0.000 0.515 62 H N -1.383 117.703 119.070 0.027 0.000 2.901 62 H HA 0.357 4.913 4.556 0.000 0.000 0.227 62 H C 1.278 176.648 175.328 0.070 0.000 1.390 62 H CA 0.165 56.250 56.048 0.061 0.000 1.120 62 H CB 0.746 30.595 29.762 0.145 0.000 2.131 62 H HN 0.263 nan 8.280 nan 0.000 0.549 63 Q N 1.293 121.167 119.800 0.124 0.000 2.096 63 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 63 Q C 2.174 178.232 176.000 0.097 0.000 0.982 63 Q CA 2.157 58.020 55.803 0.100 0.000 0.850 63 Q CB 0.054 28.832 28.738 0.066 0.000 0.901 63 Q HN 0.593 nan 8.270 nan 0.000 0.422 64 A N 0.242 123.128 122.820 0.109 0.000 1.877 64 A HA -0.059 4.261 4.320 0.000 0.000 0.216 64 A C 2.323 179.980 177.584 0.122 0.000 1.186 64 A CA 1.805 53.913 52.037 0.118 0.000 0.620 64 A CB -1.294 17.803 19.000 0.162 0.000 0.822 64 A HN 0.552 nan 8.150 nan 0.000 0.443 65 A N -0.902 121.999 122.820 0.136 0.000 1.908 65 A HA -0.176 4.144 4.320 0.000 0.000 0.218 65 A C 2.135 179.696 177.584 -0.038 0.000 1.181 65 A CA 2.130 54.171 52.037 0.007 0.000 0.627 65 A CB -0.498 18.365 19.000 -0.229 0.000 0.818 65 A HN 0.425 nan 8.150 nan 0.000 0.445 66 M N -1.111 118.509 119.600 0.034 0.000 2.229 66 M HA -0.117 4.363 4.480 0.000 0.000 0.264 66 M C 2.162 178.482 176.300 0.034 0.000 1.063 66 M CA 1.765 57.090 55.300 0.041 0.000 1.114 66 M CB -1.118 31.536 32.600 0.090 0.000 1.387 66 M HN 0.634 nan 8.290 nan 0.000 0.420 67 Q N 0.095 119.919 119.800 0.041 0.000 2.245 67 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 67 Q C 1.903 177.915 176.000 0.019 0.000 0.955 67 Q CA 1.199 57.023 55.803 0.034 0.000 0.870 67 Q CB -0.062 28.699 28.738 0.039 0.000 0.945 67 Q HN 0.473 nan 8.270 nan 0.000 0.461 68 M N -0.652 118.954 119.600 0.011 0.000 2.175 68 M HA -0.106 4.374 4.480 0.000 0.000 0.264 68 M C 1.787 178.075 176.300 -0.020 0.000 1.063 68 M CA 0.940 56.237 55.300 -0.005 0.000 1.119 68 M CB -0.250 32.346 32.600 -0.006 0.000 1.377 68 M HN 0.349 nan 8.290 nan 0.000 0.415 69 L N 0.957 122.159 121.223 -0.034 0.000 1.994 69 L HA -0.172 4.168 4.340 0.000 0.000 0.208 69 L C 2.115 178.991 176.870 0.009 0.000 1.071 69 L CA 1.987 56.806 54.840 -0.035 0.000 0.745 69 L CB -0.623 41.399 42.059 -0.061 0.000 0.892 69 L HN 0.136 nan 8.230 nan 0.000 0.431 70 K N -0.307 120.109 120.400 0.027 0.000 2.103 70 K HA -0.203 4.117 4.320 0.000 0.000 0.207 70 K C 1.916 178.534 176.600 0.031 0.000 1.048 70 K CA 1.857 58.174 56.287 0.050 0.000 0.930 70 K CB -0.269 32.262 32.500 0.052 0.000 0.716 70 K HN 0.534 nan 8.250 nan 0.000 0.444 71 E N 0.241 120.448 120.200 0.011 0.000 2.077 71 E HA -0.146 4.204 4.350 0.000 0.000 0.193 71 E C 2.046 178.634 176.600 -0.020 0.000 0.989 71 E CA 1.491 57.888 56.400 -0.005 0.000 0.800 71 E CB -0.133 29.561 29.700 -0.009 0.000 0.746 71 E HN 0.233 nan 8.360 nan 0.000 0.452 72 T N 1.347 115.891 114.554 -0.017 0.000 2.708 72 T HA -0.137 4.213 4.350 0.000 0.000 0.266 72 T C 1.970 176.644 174.700 -0.044 0.000 1.037 72 T CA 0.970 63.051 62.100 -0.030 0.000 1.146 72 T CB -0.221 68.639 68.868 -0.012 0.000 0.865 72 T HN 0.101 nan 8.240 nan 0.000 0.435 73 I N 1.513 122.102 120.570 0.031 0.000 2.163 73 I HA -0.238 3.932 4.170 0.000 0.000 0.243 73 I C 2.240 178.327 176.117 -0.050 0.000 1.085 73 I CA 1.491 62.850 61.300 0.098 0.000 1.347 73 I CB -0.511 37.643 38.000 0.257 0.000 1.044 73 I HN 0.343 nan 8.210 nan 0.000 0.408 74 N N 0.186 118.866 118.700 -0.033 0.000 2.166 74 N HA -0.189 4.551 4.740 0.000 0.000 0.186 74 N C 1.709 177.147 175.510 -0.120 0.000 1.019 74 N CA 1.065 54.082 53.050 -0.055 0.000 0.856 74 N CB -0.043 38.431 38.487 -0.021 0.000 0.993 74 N HN 0.423 nan 8.380 nan 0.000 0.426 75 E N 0.771 120.890 120.200 -0.135 0.000 2.046 75 E HA -0.102 4.248 4.350 0.000 0.000 0.190 75 E C 1.673 178.115 176.600 -0.264 0.000 0.982 75 E CA 0.665 56.974 56.400 -0.152 0.000 0.800 75 E CB 0.124 29.758 29.700 -0.110 0.000 0.756 75 E HN 0.277 nan 8.360 nan 0.000 0.449 76 E N 0.650 120.584 120.200 -0.444 0.000 2.110 76 E HA -0.181 4.169 4.350 0.000 0.000 0.193 76 E C 2.039 178.055 176.600 -0.974 0.000 0.988 76 E CA 1.104 57.007 56.400 -0.828 0.000 0.804 76 E CB -0.212 28.662 29.700 -1.375 0.000 0.745 76 E HN 0.248 nan 8.360 nan 0.000 0.458 77 A N 1.408 123.704 122.820 -0.874 0.000 1.898 77 A HA -0.003 4.317 4.320 0.000 0.000 0.216 77 A C 2.428 179.940 177.584 -0.120 0.000 1.181 77 A CA 1.766 53.505 52.037 -0.496 0.000 0.620 77 A CB -0.514 18.368 19.000 -0.198 0.000 0.819 77 A HN 0.257 nan 8.150 nan 0.000 0.442 78 A N -0.208 122.536 122.820 -0.126 0.000 1.978 78 A HA -0.167 4.153 4.320 0.000 0.000 0.220 78 A C 1.955 179.526 177.584 -0.020 0.000 1.170 78 A CA 2.177 54.188 52.037 -0.043 0.000 0.636 78 A CB -0.413 18.555 19.000 -0.053 0.000 0.810 78 A HN 0.579 nan 8.150 nan 0.000 0.448 79 E N -0.775 119.388 120.200 -0.062 0.000 2.072 79 E HA -0.167 4.183 4.350 0.000 0.000 0.190 79 E C 1.803 178.432 176.600 0.049 0.000 0.982 79 E CA 1.136 57.514 56.400 -0.037 0.000 0.803 79 E CB -0.428 29.229 29.700 -0.073 0.000 0.755 79 E HN 0.694 nan 8.360 nan 0.000 0.453 80 W N 1.639 122.919 121.300 -0.034 0.000 2.317 80 W HA -0.228 4.432 4.660 0.000 0.000 0.318 80 W C 0.977 177.620 176.519 0.206 0.000 1.227 80 W CA 2.166 59.624 57.345 0.188 0.000 1.269 80 W CB -0.511 29.125 29.460 0.292 0.000 1.155 80 W HN 0.125 nan 8.180 nan 0.000 0.484 81 D N -0.238 120.345 120.400 0.305 0.000 2.117 81 D HA -0.192 4.448 4.640 0.000 0.000 0.197 81 D C 2.246 178.561 176.300 0.025 0.000 0.987 81 D CA 1.517 55.629 54.000 0.186 0.000 0.829 81 D CB -0.565 40.324 40.800 0.149 0.000 0.961 81 D HN 0.207 nan 8.370 nan 0.000 0.460 82 R N 0.038 120.530 120.500 -0.014 0.000 2.091 82 R HA -0.048 4.292 4.340 0.000 0.000 0.238 82 R C 1.824 178.031 176.300 -0.155 0.000 1.136 82 R CA 0.850 56.909 56.100 -0.069 0.000 0.959 82 R CB -0.137 30.123 30.300 -0.066 0.000 0.856 82 R HN 0.198 nan 8.270 nan 0.000 0.437 83 L N -0.656 120.402 121.223 -0.274 0.000 2.611 83 L HA 0.103 4.443 4.340 0.000 0.000 0.229 83 L C -0.267 176.051 176.870 -0.919 0.000 1.137 83 L CA 0.177 54.698 54.840 -0.531 0.000 0.901 83 L CB 0.216 41.920 42.059 -0.592 0.000 1.098 83 L HN 0.165 nan 8.230 nan 0.000 0.456 84 H N -1.025 117.846 119.070 -0.332 0.000 2.808 84 H HA 0.267 4.823 4.556 0.000 0.000 0.268 84 H C -2.422 172.818 175.328 -0.148 0.000 1.306 84 H CA -1.604 54.255 56.048 -0.314 0.000 1.565 84 H CB 0.579 30.013 29.762 -0.546 0.000 1.632 84 H HN -0.090 nan 8.280 nan 0.000 0.525 85 P HA 0.018 nan 4.420 nan 0.000 0.272 85 P C 0.026 177.339 177.300 0.022 0.000 1.223 85 P CA -0.586 62.509 63.100 -0.009 0.000 0.784 85 P CB 0.905 32.589 31.700 -0.027 0.000 0.923 86 V N -1.046 118.885 119.914 0.030 0.000 2.732 86 V HA 0.625 4.745 4.120 0.000 0.000 0.297 86 V C 0.349 176.460 176.094 0.027 0.000 1.060 86 V CA -1.135 61.187 62.300 0.037 0.000 1.038 86 V CB 0.086 31.937 31.823 0.046 0.000 1.003 86 V HN 0.698 nan 8.190 nan 0.000 0.481 87 A N 3.569 126.407 122.820 0.031 0.000 2.445 87 A HA 0.653 4.973 4.320 0.000 0.000 0.242 87 A C 0.904 178.503 177.584 0.025 0.000 1.075 87 A CA 0.097 52.150 52.037 0.026 0.000 0.777 87 A CB -0.202 18.816 19.000 0.030 0.000 1.013 87 A HN 2.254 nan 8.150 nan 0.000 0.493 88 A N 1.181 124.013 122.820 0.020 0.000 2.546 88 A HA 0.493 4.813 4.320 0.000 0.000 0.243 88 A C 0.801 178.398 177.584 0.021 0.000 1.063 88 A CA 0.471 52.519 52.037 0.018 0.000 0.757 88 A CB -0.450 18.558 19.000 0.014 0.000 0.991 88 A HN 2.088 nan 8.150 nan 0.000 0.503 89 A N 3.722 126.555 122.820 0.022 0.000 2.282 89 A HA 0.769 5.089 4.320 0.000 0.000 0.319 89 A C -1.956 175.639 177.584 0.018 0.000 1.121 89 A CA -1.346 50.704 52.037 0.022 0.000 0.836 89 A CB -0.195 18.820 19.000 0.024 0.000 1.146 89 A HN 0.798 nan 8.150 nan 0.000 0.494 90 P HA 0.400 nan 4.420 nan 0.000 0.285 90 P C -0.672 176.639 177.300 0.019 0.000 1.259 90 P CA -0.459 62.651 63.100 0.017 0.000 0.794 90 P CB 0.632 32.340 31.700 0.014 0.000 0.940 91 I N 2.115 122.698 120.570 0.022 0.000 2.696 91 I HA 0.285 4.455 4.170 0.000 0.000 0.284 91 I C 0.298 176.426 176.117 0.018 0.000 1.129 91 I CA -1.092 60.222 61.300 0.024 0.000 1.410 91 I CB 0.478 38.497 38.000 0.030 0.000 1.399 91 I HN 0.563 nan 8.210 nan 0.000 0.579 92 A N 8.213 131.044 122.820 0.019 0.000 2.388 92 A HA 0.557 4.877 4.320 0.000 0.000 0.257 92 A C -2.293 175.299 177.584 0.012 0.000 1.095 92 A CA -1.130 50.916 52.037 0.016 0.000 0.791 92 A CB -0.838 18.173 19.000 0.019 0.000 1.029 92 A HN 0.639 nan 8.150 nan 0.000 0.489 93 P HA 0.236 nan 4.420 nan 0.000 0.266 93 P C 1.245 178.549 177.300 0.005 0.000 1.193 93 P CA 1.698 64.801 63.100 0.005 0.000 0.770 93 P CB 0.570 32.273 31.700 0.006 0.000 0.836 94 G N 0.776 109.575 108.800 -0.001 0.000 2.609 94 G HA2 -0.323 3.637 3.960 0.000 0.000 0.235 94 G HA3 -0.323 3.637 3.960 0.000 0.000 0.235 94 G C 0.428 175.324 174.900 -0.006 0.000 1.177 94 G CA 0.290 45.389 45.100 -0.001 0.000 0.707 94 G HN 0.663 nan 8.290 nan 0.000 0.513 95 Q N 1.022 120.821 119.800 -0.002 0.000 2.317 95 Q HA 0.676 5.017 4.340 0.000 0.000 0.229 95 Q C 0.830 176.818 176.000 -0.019 0.000 0.984 95 Q CA -0.223 55.571 55.803 -0.015 0.000 0.911 95 Q CB 0.482 29.222 28.738 0.004 0.000 1.217 95 Q HN 0.697 nan 8.270 nan 0.000 0.501 96 M N -0.123 119.463 119.600 -0.023 0.000 2.761 96 M HA 0.569 5.049 4.480 0.000 0.000 0.305 96 M C -0.797 175.576 176.300 0.121 0.000 1.235 96 M CA -1.144 54.169 55.300 0.021 0.000 0.850 96 M CB 1.703 34.270 32.600 -0.055 0.000 1.744 96 M HN 0.437 nan 8.290 nan 0.000 0.480 97 R N 0.270 120.872 120.500 0.170 0.000 2.756 97 R HA 0.212 4.552 4.340 0.000 0.000 0.264 97 R C -0.693 175.763 176.300 0.262 0.000 1.026 97 R CA -0.435 55.782 56.100 0.195 0.000 1.121 97 R CB 0.144 30.560 30.300 0.193 0.000 0.999 97 R HN 0.519 nan 8.270 nan 0.000 0.449 98 E N 2.509 122.778 120.200 0.115 0.000 2.331 98 E HA 0.176 4.526 4.350 0.000 0.000 0.272 98 E C -1.977 174.551 176.600 -0.120 0.000 1.036 98 E CA -1.952 54.449 56.400 0.001 0.000 0.864 98 E CB 0.892 30.599 29.700 0.011 0.000 1.035 98 E HN 0.489 nan 8.360 nan 0.000 0.408 99 P HA 0.134 nan 4.420 nan 0.000 0.276 99 P C -0.196 176.996 177.300 -0.180 0.000 1.230 99 P CA -0.342 62.356 63.100 -0.671 0.000 0.776 99 P CB 0.752 31.641 31.700 -1.352 0.000 0.888 100 R N 1.726 122.167 120.500 -0.098 0.000 2.580 100 R HA 0.299 4.639 4.340 0.000 0.000 0.267 100 R C 2.053 178.316 176.300 -0.063 0.000 1.125 100 R CA -0.289 55.846 56.100 0.058 0.000 1.188 100 R CB -1.113 29.225 30.300 0.064 0.000 1.155 100 R HN 0.604 nan 8.270 nan 0.000 0.586 101 G N 0.122 108.992 108.800 0.117 0.000 2.476 101 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 101 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 101 G C 1.258 176.178 174.900 0.033 0.000 1.164 101 G CA 1.398 46.566 45.100 0.112 0.000 0.768 101 G HN 0.609 nan 8.290 nan 0.000 0.560 102 S N 0.290 115.994 115.700 0.007 0.000 2.447 102 S HA -0.052 4.418 4.470 0.000 0.000 0.233 102 S C 1.680 176.234 174.600 -0.077 0.000 1.006 102 S CA 1.524 59.709 58.200 -0.024 0.000 0.957 102 S CB -0.086 63.113 63.200 -0.000 0.000 0.773 102 S HN 0.311 nan 8.310 nan 0.000 0.507 103 D N 1.719 122.059 120.400 -0.101 0.000 2.137 103 D HA 0.143 4.783 4.640 0.000 0.000 0.202 103 D C 1.854 178.030 176.300 -0.207 0.000 0.970 103 D CA 0.779 54.726 54.000 -0.089 0.000 0.837 103 D CB -0.265 40.469 40.800 -0.109 0.000 0.981 103 D HN 0.427 nan 8.370 nan 0.000 0.475 104 I N 1.220 121.559 120.570 -0.386 0.000 2.286 104 I HA -0.203 3.967 4.170 0.000 0.000 0.248 104 I C 2.195 177.905 176.117 -0.679 0.000 1.115 104 I CA 0.870 61.829 61.300 -0.567 0.000 1.392 104 I CB -0.023 37.467 38.000 -0.851 0.000 1.065 104 I HN -0.096 nan 8.210 nan 0.000 0.418 105 A N 0.106 122.553 122.820 -0.621 0.000 2.238 105 A HA 0.289 4.609 4.320 0.000 0.000 0.208 105 A C 1.808 178.991 177.584 -0.669 0.000 1.177 105 A CA 0.724 52.116 52.037 -1.075 0.000 0.804 105 A CB -0.597 18.141 19.000 -0.436 0.000 0.823 105 A HN 0.551 nan 8.150 nan 0.000 0.482 106 G N -0.898 107.693 108.800 -0.348 0.000 2.147 106 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 106 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 106 G C 0.830 175.687 174.900 -0.070 0.000 1.005 106 G CA 1.439 46.450 45.100 -0.149 0.000 0.713 106 G HN 1.213 nan 8.290 nan 0.000 0.515 107 T N -4.069 110.446 114.554 -0.065 0.000 3.039 107 T HA 0.215 4.565 4.350 0.000 0.000 0.250 107 T C 2.047 176.745 174.700 -0.003 0.000 1.052 107 T CA 1.919 64.007 62.100 -0.019 0.000 1.125 107 T CB 0.117 68.978 68.868 -0.011 0.000 0.908 107 T HN 1.081 nan 8.240 nan 0.000 0.473 108 T N 0.370 114.923 114.554 -0.001 0.000 3.129 108 T HA 0.413 4.763 4.350 0.000 0.000 0.267 108 T C 0.542 175.266 174.700 0.041 0.000 1.018 108 T CA -0.098 62.014 62.100 0.020 0.000 0.903 108 T CB -0.148 68.735 68.868 0.025 0.000 1.067 108 T HN 0.495 nan 8.240 nan 0.000 0.549 109 S N 1.071 116.796 115.700 0.042 0.000 2.689 109 S HA 0.777 5.247 4.470 0.000 0.000 0.306 109 S C -0.022 174.585 174.600 0.011 0.000 1.104 109 S CA -0.562 57.684 58.200 0.077 0.000 0.973 109 S CB 1.601 64.911 63.200 0.183 0.000 1.121 109 S HN 0.530 nan 8.310 nan 0.000 0.523 110 T N -1.457 113.075 114.554 -0.037 0.000 2.937 110 T HA 0.517 4.867 4.350 0.000 0.000 0.283 110 T C 0.861 175.494 174.700 -0.111 0.000 1.012 110 T CA -0.780 61.278 62.100 -0.071 0.000 0.997 110 T CB 0.845 69.656 68.868 -0.094 0.000 1.136 110 T HN 0.509 nan 8.240 nan 0.000 0.551 111 L N 0.817 121.979 121.223 -0.100 0.000 2.093 111 L HA 0.030 4.370 4.340 0.000 0.000 0.208 111 L C 2.515 179.278 176.870 -0.178 0.000 1.085 111 L CA 1.823 56.583 54.840 -0.133 0.000 0.755 111 L CB -1.267 40.738 42.059 -0.090 0.000 0.904 111 L HN 0.710 nan 8.230 nan 0.000 0.435 112 Q N 0.322 120.025 119.800 -0.161 0.000 2.030 112 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 112 Q C 2.144 177.960 176.000 -0.307 0.000 0.986 112 Q CA 2.339 58.032 55.803 -0.184 0.000 0.843 112 Q CB -0.603 28.044 28.738 -0.153 0.000 0.904 112 Q HN 0.618 nan 8.270 nan 0.000 0.420 113 E N 0.482 120.428 120.200 -0.424 0.000 2.038 113 E HA -0.239 4.111 4.350 0.000 0.000 0.195 113 E C 2.182 178.201 176.600 -0.968 0.000 1.000 113 E CA 1.243 57.124 56.400 -0.864 0.000 0.803 113 E CB -0.168 28.998 29.700 -0.890 0.000 0.750 113 E HN 0.426 nan 8.360 nan 0.000 0.448 114 Q N 0.438 119.979 119.800 -0.432 0.000 2.029 114 Q HA -0.236 4.104 4.340 0.000 0.000 0.209 114 Q C 2.336 178.278 176.000 -0.098 0.000 0.999 114 Q CA 1.698 57.461 55.803 -0.066 0.000 0.857 114 Q CB -0.382 28.332 28.738 -0.041 0.000 0.926 114 Q HN 0.309 nan 8.270 nan 0.000 0.415 115 I N 0.477 120.936 120.570 -0.184 0.000 2.208 115 I HA -0.246 3.924 4.170 0.000 0.000 0.245 115 I C 2.342 178.391 176.117 -0.114 0.000 1.097 115 I CA 1.415 62.634 61.300 -0.136 0.000 1.363 115 I CB -0.577 37.342 38.000 -0.136 0.000 1.051 115 I HN 0.316 nan 8.210 nan 0.000 0.413 116 G N -0.221 108.441 108.800 -0.229 0.000 2.422 116 G HA2 -0.216 3.744 3.960 0.000 0.000 0.218 116 G HA3 -0.216 3.744 3.960 0.000 0.000 0.218 116 G C 1.325 176.191 174.900 -0.057 0.000 1.146 116 G CA 0.227 45.213 45.100 -0.191 0.000 0.769 116 G HN 0.315 nan 8.290 nan 0.000 0.547 117 W N 0.446 121.721 121.300 -0.041 0.000 2.363 117 W HA 0.128 4.788 4.660 0.000 0.000 0.296 117 W C 2.561 179.081 176.519 0.000 0.000 1.212 117 W CA 0.545 57.869 57.345 -0.035 0.000 1.260 117 W CB -0.650 28.765 29.460 -0.075 0.000 1.131 117 W HN 0.224 nan 8.180 nan 0.000 0.530 118 M N -0.232 119.477 119.600 0.181 0.000 2.506 118 M HA -0.092 4.388 4.480 0.000 0.000 0.260 118 M C 1.997 178.341 176.300 0.073 0.000 1.104 118 M CA 1.846 57.203 55.300 0.096 0.000 1.112 118 M CB -0.267 32.358 32.600 0.041 0.000 1.401 118 M HN -0.060 nan 8.290 nan 0.000 0.473 119 T N -3.678 110.924 114.554 0.081 0.000 3.004 119 T HA -0.009 4.341 4.350 0.000 0.000 0.243 119 T C 0.924 175.684 174.700 0.100 0.000 1.020 119 T CA -0.067 62.073 62.100 0.066 0.000 1.145 119 T CB -0.574 68.321 68.868 0.044 0.000 0.876 119 T HN 0.345 nan 8.240 nan 0.000 0.449 120 H N 2.215 121.306 119.070 0.036 0.000 3.163 120 H HA -0.049 4.507 4.556 0.000 0.000 0.321 120 H C -0.310 175.043 175.328 0.042 0.000 1.006 120 H CA 0.878 56.952 56.048 0.044 0.000 1.344 120 H CB 0.087 29.896 29.762 0.078 0.000 1.272 120 H HN 0.426 nan 8.280 nan 0.000 0.594 121 N N 6.055 124.460 118.700 -0.491 0.000 2.500 121 N HA 0.218 4.958 4.740 0.000 0.000 0.236 121 N C -2.458 172.750 175.510 -0.504 0.000 1.022 121 N CA -1.327 51.505 53.050 -0.362 0.000 0.935 121 N CB 0.740 39.095 38.487 -0.221 0.000 1.147 121 N HN 0.403 nan 8.380 nan 0.000 0.512 122 P HA 0.390 nan 4.420 nan 0.000 0.278 122 P C -2.786 174.548 177.300 0.057 0.000 1.258 122 P CA -1.538 61.528 63.100 -0.056 0.000 0.811 122 P CB 0.523 32.228 31.700 0.009 0.000 1.063 123 P HA 0.185 nan 4.420 nan 0.000 0.274 123 P C -0.471 176.921 177.300 0.154 0.000 1.237 123 P CA 0.045 63.230 63.100 0.143 0.000 0.793 123 P CB 0.357 32.108 31.700 0.085 0.000 0.977 124 I N 3.214 123.889 120.570 0.174 0.000 2.307 124 I HA 0.180 4.350 4.170 0.000 0.000 0.287 124 I C -2.105 174.034 176.117 0.036 0.000 1.054 124 I CA -2.624 58.721 61.300 0.076 0.000 1.218 124 I CB 0.855 38.845 38.000 -0.016 0.000 1.398 124 I HN 0.098 nan 8.210 nan 0.000 0.475 125 P HA 0.088 nan 4.420 nan 0.000 0.232 125 P C 1.222 178.453 177.300 -0.115 0.000 1.814 125 P CA -0.169 62.916 63.100 -0.025 0.000 1.085 125 P CB 0.315 32.004 31.700 -0.018 0.000 1.901 126 V N 1.162 121.001 119.914 -0.124 0.000 2.407 126 V HA -0.110 4.010 4.120 0.000 0.000 0.248 126 V C 2.284 178.251 176.094 -0.212 0.000 1.055 126 V CA 2.208 64.355 62.300 -0.255 0.000 1.049 126 V CB -2.081 29.629 31.823 -0.187 0.000 0.662 126 V HN 0.320 nan 8.190 nan 0.000 0.455 127 G N -0.067 108.672 108.800 -0.103 0.000 2.421 127 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 127 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 127 G C 1.493 176.328 174.900 -0.108 0.000 1.171 127 G CA 0.855 45.911 45.100 -0.074 0.000 0.775 127 G HN 0.519 nan 8.290 nan 0.000 0.543 128 E N 0.561 120.692 120.200 -0.114 0.000 2.110 128 E HA -0.067 4.283 4.350 0.000 0.000 0.193 128 E C 2.599 179.092 176.600 -0.178 0.000 0.988 128 E CA 0.477 56.810 56.400 -0.112 0.000 0.804 128 E CB -0.260 29.396 29.700 -0.072 0.000 0.745 128 E HN 0.547 nan 8.360 nan 0.000 0.458 129 I N 0.186 120.586 120.570 -0.283 0.000 2.142 129 I HA -0.297 3.873 4.170 0.000 0.000 0.240 129 I C 2.464 178.107 176.117 -0.790 0.000 1.078 129 I CA 1.149 62.156 61.300 -0.489 0.000 1.343 129 I CB -0.448 37.160 38.000 -0.653 0.000 1.046 129 I HN 0.048 nan 8.210 nan 0.000 0.405 130 Y N 2.144 121.890 120.300 -0.923 0.000 2.151 130 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 130 Y C 2.578 178.275 175.900 -0.337 0.000 1.166 130 Y CA 1.813 59.449 58.100 -0.773 0.000 1.163 130 Y CB -0.558 37.630 38.460 -0.452 0.000 0.974 130 Y HN 0.084 nan 8.280 nan 0.000 0.511 131 K N 0.054 120.327 120.400 -0.211 0.000 2.103 131 K HA -0.242 4.078 4.320 0.000 0.000 0.207 131 K C 2.448 179.021 176.600 -0.046 0.000 1.048 131 K CA 1.696 57.919 56.287 -0.107 0.000 0.930 131 K CB -0.238 32.228 32.500 -0.056 0.000 0.716 131 K HN 0.278 nan 8.250 nan 0.000 0.444 132 R N -0.661 119.794 120.500 -0.076 0.000 2.115 132 R HA -0.093 4.247 4.340 0.000 0.000 0.226 132 R C 1.685 178.086 176.300 0.168 0.000 1.100 132 R CA 1.325 57.447 56.100 0.037 0.000 0.980 132 R CB -0.122 30.204 30.300 0.044 0.000 0.875 132 R HN 0.279 nan 8.270 nan 0.000 0.445 133 W N 0.895 122.206 121.300 0.018 0.000 2.358 133 W HA -0.085 4.575 4.660 0.000 0.000 0.303 133 W C 1.843 178.322 176.519 -0.066 0.000 1.208 133 W CA 0.424 57.780 57.345 0.017 0.000 1.274 133 W CB -0.907 28.614 29.460 0.101 0.000 1.138 133 W HN 0.105 nan 8.180 nan 0.000 0.515 134 I N -0.124 120.463 120.570 0.027 0.000 2.163 134 I HA -0.329 3.841 4.170 0.000 0.000 0.243 134 I C 2.267 178.274 176.117 -0.183 0.000 1.085 134 I CA 1.545 62.727 61.300 -0.196 0.000 1.347 134 I CB -0.755 36.979 38.000 -0.444 0.000 1.044 134 I HN -0.153 nan 8.210 nan 0.000 0.408 135 I N 0.348 120.864 120.570 -0.090 0.000 2.315 135 I HA -0.264 3.906 4.170 0.000 0.000 0.248 135 I C 2.434 178.545 176.117 -0.010 0.000 1.117 135 I CA 1.238 62.509 61.300 -0.050 0.000 1.404 135 I CB -0.158 37.867 38.000 0.041 0.000 1.071 135 I HN 0.184 nan 8.210 nan 0.000 0.419 136 L N 0.194 121.438 121.223 0.036 0.000 2.046 136 L HA -0.152 4.188 4.340 0.000 0.000 0.208 136 L C 2.627 179.497 176.870 0.000 0.000 1.077 136 L CA 1.605 56.468 54.840 0.038 0.000 0.747 136 L CB -1.060 41.042 42.059 0.072 0.000 0.896 136 L HN 0.316 nan 8.230 nan 0.000 0.432 137 G N -0.161 108.628 108.800 -0.018 0.000 2.402 137 G HA2 -0.185 3.775 3.960 0.000 0.000 0.216 137 G HA3 -0.185 3.775 3.960 0.000 0.000 0.216 137 G C 1.621 176.466 174.900 -0.093 0.000 1.162 137 G CA 0.403 45.473 45.100 -0.050 0.000 0.777 137 G HN 0.225 nan 8.290 nan 0.000 0.539 138 L N 0.452 121.605 121.223 -0.117 0.000 2.131 138 L HA -0.085 4.255 4.340 0.000 0.000 0.210 138 L C 2.720 179.559 176.870 -0.051 0.000 1.092 138 L CA 0.687 55.457 54.840 -0.117 0.000 0.759 138 L CB -0.402 41.595 42.059 -0.104 0.000 0.903 138 L HN 0.189 nan 8.230 nan 0.000 0.435 139 N N 0.277 118.965 118.700 -0.020 0.000 2.120 139 N HA -0.228 4.512 4.740 0.000 0.000 0.188 139 N C 1.862 177.374 175.510 0.002 0.000 1.024 139 N CA 1.239 54.294 53.050 0.009 0.000 0.852 139 N CB -0.068 38.431 38.487 0.019 0.000 1.003 139 N HN 0.354 nan 8.380 nan 0.000 0.424 140 K N 1.238 121.627 120.400 -0.017 0.000 2.057 140 K HA -0.053 4.267 4.320 0.000 0.000 0.206 140 K C 2.116 178.709 176.600 -0.012 0.000 1.050 140 K CA 0.718 56.995 56.287 -0.017 0.000 0.935 140 K CB -0.069 32.416 32.500 -0.026 0.000 0.715 140 K HN 0.078 nan 8.250 nan 0.000 0.439 141 I N 0.838 121.377 120.570 -0.053 0.000 2.179 141 I HA -0.284 3.886 4.170 0.000 0.000 0.242 141 I C 2.294 178.475 176.117 0.106 0.000 1.088 141 I CA 0.950 62.221 61.300 -0.048 0.000 1.357 141 I CB -0.198 37.543 38.000 -0.432 0.000 1.051 141 I HN -0.041 nan 8.210 nan 0.000 0.409 142 V N 0.762 120.715 119.914 0.066 0.000 2.343 142 V HA -0.294 3.826 4.120 0.000 0.000 0.247 142 V C 2.605 178.773 176.094 0.124 0.000 1.051 142 V CA 2.101 64.486 62.300 0.143 0.000 1.036 142 V CB -0.761 31.134 31.823 0.120 0.000 0.654 142 V HN 0.419 nan 8.190 nan 0.000 0.451 143 R N -0.474 120.068 120.500 0.070 0.000 2.115 143 R HA -0.151 4.189 4.340 0.000 0.000 0.226 143 R C 2.164 178.475 176.300 0.019 0.000 1.100 143 R CA 1.657 57.782 56.100 0.042 0.000 0.980 143 R CB -0.245 30.067 30.300 0.020 0.000 0.875 143 R HN 0.469 nan 8.270 nan 0.000 0.445 144 M N -0.759 118.843 119.600 0.003 0.000 2.123 144 M HA -0.080 4.400 4.480 0.000 0.000 0.263 144 M C 0.910 177.105 176.300 -0.175 0.000 1.069 144 M CA 1.766 56.985 55.300 -0.134 0.000 1.133 144 M CB -0.140 32.313 32.600 -0.244 0.000 1.356 144 M HN 0.177 nan 8.290 nan 0.000 0.415 145 Y N -0.304 120.020 120.300 0.040 0.000 2.510 145 Y HA 0.278 4.828 4.550 0.000 0.000 0.273 145 Y C 1.268 177.212 175.900 0.074 0.000 1.119 145 Y CA 0.431 58.577 58.100 0.077 0.000 1.286 145 Y CB 0.111 38.661 38.460 0.150 0.000 1.061 145 Y HN 0.383 nan 8.280 nan 0.000 0.542 146 S N 0.000 115.812 115.700 0.187 0.000 2.498 146 S HA 0.000 4.470 4.470 0.000 0.000 0.327 146 S CA 0.000 58.278 58.200 0.129 0.000 1.107 146 S CB 0.000 63.286 63.200 0.143 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517