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 3hb7_1_H DATA FIRST_RESID 2 DATA SEQUENCE AKHAILVIDX LNDFVGEKAP LRCPGGETII PDLQKIFEWV RGRXXDDIHL DATA SEQUENCE VHIQEAHRKX XXXXXXXXLH AVKGTWGSDF IPELYPQEDE YIVQKRRHSG DATA SEQUENCE FAHTDLDLYL KEEGIDTVVL TGVWTNVCVR STATDALANA YKVITLSDGT DATA SEQUENCE ASKTEEXHEY GLNDLSIFTK VXTVDQYIQA WE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.779 177.584 0.326 0.000 1.274 2 A CA 0.000 52.180 52.037 0.239 0.000 0.836 2 A CB 0.000 19.154 19.000 0.256 0.000 0.831 3 K N 1.271 121.883 120.400 0.353 0.000 2.371 3 K HA 0.728 5.051 4.320 0.004 0.000 0.251 3 K C -1.054 175.826 176.600 0.466 0.000 0.934 3 K CA -0.541 55.949 56.287 0.339 0.000 0.798 3 K CB 1.432 34.032 32.500 0.165 0.000 1.204 3 K HN 0.897 nan 8.250 nan 0.000 0.427 4 H N 0.130 119.335 119.070 0.226 0.000 2.865 4 H HA 0.701 5.259 4.556 0.004 0.000 0.372 4 H C -1.333 174.097 175.328 0.169 0.000 1.173 4 H CA -1.279 54.904 56.048 0.226 0.000 1.147 4 H CB 2.266 32.260 29.762 0.386 0.000 1.805 4 H HN 0.649 nan 8.280 nan 0.000 0.553 5 A N 2.283 125.222 122.820 0.199 0.000 2.414 5 A HA 0.540 4.863 4.320 0.004 0.000 0.306 5 A C -1.163 176.501 177.584 0.134 0.000 1.054 5 A CA -0.542 51.582 52.037 0.145 0.000 0.724 5 A CB 1.109 20.136 19.000 0.045 0.000 1.267 5 A HN 0.512 nan 8.150 nan 0.000 0.418 6 I N 2.095 122.741 120.570 0.127 0.000 2.354 6 I HA 0.334 4.506 4.170 0.004 0.000 0.292 6 I C -0.654 175.501 176.117 0.064 0.000 0.989 6 I CA -0.124 61.252 61.300 0.127 0.000 1.188 6 I CB 1.471 39.575 38.000 0.172 0.000 1.342 6 I HN 0.514 nan 8.210 nan 0.000 0.457 7 L N 7.279 128.547 121.223 0.076 0.000 2.265 7 L HA 0.503 4.846 4.340 0.004 0.000 0.289 7 L C -0.697 176.245 176.870 0.119 0.000 1.033 7 L CA -0.870 54.001 54.840 0.052 0.000 0.814 7 L CB 1.171 43.248 42.059 0.030 0.000 1.203 7 L HN 0.220 nan 8.230 nan 0.000 0.423 8 V N 5.383 125.392 119.914 0.158 0.000 2.350 8 V HA 0.386 4.509 4.120 0.004 0.000 0.276 8 V C 0.213 176.454 176.094 0.245 0.000 1.028 8 V CA -0.201 62.248 62.300 0.249 0.000 0.860 8 V CB 1.598 33.658 31.823 0.394 0.000 0.990 8 V HN 0.527 nan 8.190 nan 0.000 0.453 9 I N 4.875 125.565 120.570 0.201 0.000 2.339 9 I HA 0.487 4.660 4.170 0.004 0.000 0.290 9 I C -0.192 176.036 176.117 0.184 0.000 0.994 9 I CA -0.244 61.160 61.300 0.174 0.000 1.191 9 I CB 1.280 39.351 38.000 0.119 0.000 1.343 9 I HN 0.618 nan 8.210 nan 0.000 0.458 13 N N 0.297 118.674 118.700 -0.538 0.000 2.149 13 N HA -0.149 4.594 4.740 0.004 0.000 0.188 13 N C 0.904 176.006 175.510 -0.680 0.000 1.019 13 N CA 1.539 54.101 53.050 -0.813 0.000 0.857 13 N CB -0.131 36.982 38.487 -2.291 0.000 0.997 13 N HN 0.599 nan 8.380 nan 0.000 0.426 14 D N -0.495 119.441 120.400 -0.773 0.000 2.144 14 D HA -0.065 4.577 4.640 0.004 0.000 0.199 14 D C 1.085 177.107 176.300 -0.464 0.000 0.984 14 D CA 0.852 54.438 54.000 -0.690 0.000 0.834 14 D CB -0.044 40.182 40.800 -0.956 0.000 0.955 14 D HN 0.260 nan 8.370 nan 0.000 0.465 15 F N -0.414 119.484 119.950 -0.087 0.000 2.720 15 F HA 0.191 4.721 4.527 0.004 0.000 0.301 15 F C 0.614 176.410 175.800 -0.006 0.000 1.103 15 F CA -0.187 57.813 58.000 -0.001 0.000 1.291 15 F CB 0.434 39.468 39.000 0.057 0.000 1.086 15 F HN -0.338 nan 8.300 nan 0.000 0.592 16 V N -0.346 119.631 119.914 0.105 0.000 2.588 16 V HA 0.856 4.979 4.120 0.004 0.000 0.304 16 V C 0.145 176.270 176.094 0.052 0.000 1.042 16 V CA -0.585 61.761 62.300 0.075 0.000 0.877 16 V CB 1.056 32.924 31.823 0.075 0.000 0.996 16 V HN 0.352 nan 8.190 nan 0.000 0.425 17 G N 2.838 111.666 108.800 0.047 0.000 2.484 17 G HA2 0.388 4.350 3.960 0.004 0.000 0.685 17 G HA3 0.388 4.350 3.960 0.004 0.000 0.685 17 G C 0.093 175.021 174.900 0.047 0.000 1.294 17 G CA 0.497 45.629 45.100 0.054 0.000 0.879 17 G HN 1.042 nan 8.290 nan 0.000 0.646 18 E N -0.401 119.823 120.200 0.041 0.000 2.110 18 E HA 0.210 4.562 4.350 0.004 0.000 0.193 18 E C 2.273 178.897 176.600 0.040 0.000 0.988 18 E CA 2.686 59.104 56.400 0.030 0.000 0.804 18 E CB -0.478 29.236 29.700 0.023 0.000 0.745 18 E HN 2.079 nan 8.360 nan 0.000 0.458 19 K N -0.181 120.254 120.400 0.059 0.000 2.493 19 K HA 0.783 5.105 4.320 0.004 0.000 0.207 19 K C 0.821 177.478 176.600 0.094 0.000 1.033 19 K CA 0.427 56.755 56.287 0.068 0.000 1.161 19 K CB -0.435 32.105 32.500 0.066 0.000 0.873 19 K HN 0.778 nan 8.250 nan 0.000 0.491 20 A N 1.677 124.547 122.820 0.083 0.000 2.409 20 A HA 0.529 4.852 4.320 0.004 0.000 0.262 20 A C -1.482 176.137 177.584 0.058 0.000 1.113 20 A CA -1.061 51.018 52.037 0.071 0.000 0.790 20 A CB 0.548 19.576 19.000 0.047 0.000 1.046 20 A HN 0.200 nan 8.150 nan 0.000 0.496 21 P HA -0.066 nan 4.420 nan 0.000 0.218 21 P C -0.051 177.279 177.300 0.050 0.000 1.148 21 P CA 1.266 64.390 63.100 0.041 0.000 0.822 21 P CB 0.029 31.742 31.700 0.021 0.000 0.784 22 L N -1.455 119.807 121.223 0.065 0.000 2.594 22 L HA 0.377 4.720 4.340 0.004 0.000 0.245 22 L C 0.381 177.397 176.870 0.244 0.000 1.460 22 L CA -0.749 54.194 54.840 0.172 0.000 0.865 22 L CB 0.661 42.879 42.059 0.265 0.000 1.131 22 L HN -0.187 nan 8.230 nan 0.000 0.506 23 R N 0.656 121.242 120.500 0.142 0.000 2.590 23 R HA 0.239 4.582 4.340 0.004 0.000 0.274 23 R C -0.535 175.819 176.300 0.090 0.000 1.061 23 R CA -0.052 56.118 56.100 0.116 0.000 1.081 23 R CB 1.060 31.390 30.300 0.051 0.000 0.984 23 R HN 0.554 nan 8.270 nan 0.000 0.448 24 C N 8.252 127.585 119.300 0.054 0.000 2.251 24 C HA 0.448 4.910 4.460 0.004 0.000 0.323 24 C C -1.491 173.404 174.990 -0.158 0.000 1.241 24 C CA -2.440 56.486 59.018 -0.153 0.000 1.601 24 C CB 0.896 28.513 27.740 -0.205 0.000 2.251 24 C HN 0.745 nan 8.230 nan 0.000 0.488 25 P HA -0.010 nan 4.420 nan 0.000 0.217 25 P C 1.599 178.811 177.300 -0.145 0.000 1.150 25 P CA 1.757 64.777 63.100 -0.133 0.000 0.832 25 P CB 0.042 31.657 31.700 -0.141 0.000 0.787 26 G N -0.522 108.150 108.800 -0.213 0.000 2.498 26 G HA2 -0.193 3.769 3.960 0.004 0.000 0.219 26 G HA3 -0.193 3.769 3.960 0.004 0.000 0.219 26 G C 1.716 176.520 174.900 -0.161 0.000 1.119 26 G CA 0.834 45.807 45.100 -0.212 0.000 0.766 26 G HN 0.342 nan 8.290 nan 0.000 0.552 27 G N 1.579 110.302 108.800 -0.129 0.000 2.421 27 G HA2 -0.205 3.757 3.960 0.004 0.000 0.216 27 G HA3 -0.205 3.757 3.960 0.004 0.000 0.216 27 G C 1.622 176.496 174.900 -0.043 0.000 1.171 27 G CA 1.173 46.234 45.100 -0.064 0.000 0.775 27 G HN 0.618 nan 8.290 nan 0.000 0.543 28 E N 0.747 120.923 120.200 -0.040 0.000 2.110 28 E HA -0.204 4.148 4.350 0.004 0.000 0.193 28 E C 2.409 178.984 176.600 -0.041 0.000 0.988 28 E CA 1.739 58.123 56.400 -0.027 0.000 0.804 28 E CB -1.089 28.598 29.700 -0.022 0.000 0.745 28 E HN 0.494 nan 8.360 nan 0.000 0.458 29 T N 1.206 115.724 114.554 -0.060 0.000 2.833 29 T HA -0.118 4.234 4.350 0.004 0.000 0.269 29 T C 2.072 176.735 174.700 -0.061 0.000 1.054 29 T CA 1.460 63.522 62.100 -0.063 0.000 1.135 29 T CB -0.695 68.124 68.868 -0.081 0.000 0.869 29 T HN 0.428 nan 8.240 nan 0.000 0.466 30 I N -1.510 119.020 120.570 -0.067 0.000 3.793 30 I HA 0.327 4.499 4.170 0.004 0.000 0.315 30 I C 2.075 178.159 176.117 -0.054 0.000 1.275 30 I CA -0.117 61.148 61.300 -0.059 0.000 1.214 30 I CB -0.542 37.420 38.000 -0.064 0.000 1.018 30 I HN 0.125 nan 8.210 nan 0.000 0.439 31 I N 2.197 122.734 120.570 -0.055 0.000 2.208 31 I HA -0.134 4.039 4.170 0.004 0.000 0.245 31 I C -0.148 175.921 176.117 -0.080 0.000 1.097 31 I CA 1.682 62.939 61.300 -0.071 0.000 1.363 31 I CB -1.523 36.447 38.000 -0.050 0.000 1.051 31 I HN 0.250 nan 8.210 nan 0.000 0.413 32 P HA -0.113 nan 4.420 nan 0.000 0.215 32 P C 0.808 178.088 177.300 -0.034 0.000 1.157 32 P CA 1.446 64.523 63.100 -0.039 0.000 0.863 32 P CB -0.122 31.563 31.700 -0.026 0.000 0.787 33 D N -0.493 119.890 120.400 -0.029 0.000 2.144 33 D HA -0.122 4.521 4.640 0.004 0.000 0.199 33 D C 1.999 178.299 176.300 -0.000 0.000 0.984 33 D CA 0.882 54.876 54.000 -0.011 0.000 0.834 33 D CB -1.110 39.685 40.800 -0.008 0.000 0.955 33 D HN 0.149 nan 8.370 nan 0.000 0.465 34 L N 0.106 121.302 121.223 -0.045 0.000 2.017 34 L HA -0.184 4.158 4.340 0.004 0.000 0.208 34 L C 2.505 179.291 176.870 -0.141 0.000 1.073 34 L CA 1.272 56.064 54.840 -0.080 0.000 0.745 34 L CB -0.437 41.493 42.059 -0.214 0.000 0.894 34 L HN 0.042 nan 8.230 nan 0.000 0.432 35 Q N -0.021 119.664 119.800 -0.192 0.000 2.124 35 Q HA -0.266 4.076 4.340 0.004 0.000 0.202 35 Q C 2.204 178.242 176.000 0.064 0.000 0.977 35 Q CA 1.744 57.467 55.803 -0.135 0.000 0.850 35 Q CB -0.033 28.649 28.738 -0.093 0.000 0.901 35 Q HN 0.375 nan 8.270 nan 0.000 0.429 36 K N 0.564 121.002 120.400 0.064 0.000 2.026 36 K HA -0.174 4.148 4.320 0.004 0.000 0.208 36 K C 1.956 178.689 176.600 0.222 0.000 1.048 36 K CA 1.155 57.508 56.287 0.111 0.000 0.929 36 K CB -0.093 32.439 32.500 0.052 0.000 0.713 36 K HN 0.108 nan 8.250 nan 0.000 0.439 37 I N 0.922 121.641 120.570 0.249 0.000 2.179 37 I HA -0.250 3.922 4.170 0.004 0.000 0.242 37 I C 2.205 178.641 176.117 0.532 0.000 1.088 37 I CA 1.526 63.068 61.300 0.404 0.000 1.357 37 I CB -0.721 37.524 38.000 0.408 0.000 1.051 37 I HN 0.258 nan 8.210 nan 0.000 0.409 38 F N 1.480 121.537 119.950 0.179 0.000 2.102 38 F HA -0.284 4.245 4.527 0.004 0.000 0.298 38 F C 2.971 178.847 175.800 0.127 0.000 1.105 38 F CA 1.518 59.602 58.000 0.140 0.000 1.239 38 F CB -0.544 38.516 39.000 0.100 0.000 0.991 38 F HN 0.172 nan 8.300 nan 0.000 0.474 39 E N -0.201 120.208 120.200 0.349 0.000 2.077 39 E HA -0.310 4.042 4.350 0.004 0.000 0.193 39 E C 1.550 178.280 176.600 0.216 0.000 0.989 39 E CA 1.505 58.039 56.400 0.224 0.000 0.800 39 E CB -1.739 28.072 29.700 0.185 0.000 0.746 39 E HN 0.643 nan 8.360 nan 0.000 0.452 40 W N 0.618 121.965 121.300 0.079 0.000 2.355 40 W HA -0.149 4.513 4.660 0.004 0.000 0.309 40 W C 2.228 178.744 176.519 -0.004 0.000 1.206 40 W CA 2.113 59.481 57.345 0.039 0.000 1.284 40 W CB -0.462 29.033 29.460 0.059 0.000 1.145 40 W HN 0.137 nan 8.180 nan 0.000 0.502 41 V N 1.229 121.062 119.914 -0.135 0.000 2.295 41 V HA -0.285 3.838 4.120 0.004 0.000 0.246 41 V C 2.446 178.342 176.094 -0.329 0.000 1.049 41 V CA 2.372 64.404 62.300 -0.446 0.000 1.024 41 V CB -0.885 30.816 31.823 -0.203 0.000 0.648 41 V HN 0.097 nan 8.190 nan 0.000 0.447 42 R N 0.180 120.584 120.500 -0.159 0.000 2.211 42 R HA -0.069 4.273 4.340 0.004 0.000 0.240 42 R C 1.157 177.373 176.300 -0.139 0.000 1.144 42 R CA 1.097 57.120 56.100 -0.127 0.000 0.992 42 R CB -0.344 29.933 30.300 -0.039 0.000 0.869 42 R HN 0.550 nan 8.270 nan 0.000 0.462 43 G N 0.176 108.880 108.800 -0.160 0.000 2.468 43 G HA2 0.511 4.474 3.960 0.004 0.000 0.315 43 G HA3 0.511 4.474 3.960 0.004 0.000 0.315 43 G C -0.856 173.876 174.900 -0.280 0.000 1.203 43 G CA -0.405 44.601 45.100 -0.158 0.000 0.962 43 G HN 0.166 nan 8.290 nan 0.000 0.476 48 D N -0.172 120.127 120.400 -0.168 0.000 2.340 48 D HA 0.298 4.940 4.640 0.004 0.000 0.217 48 D C 0.114 176.401 176.300 -0.022 0.000 1.081 48 D CA 0.352 54.310 54.000 -0.069 0.000 0.842 48 D CB 1.173 41.889 40.800 -0.140 0.000 0.934 48 D HN 0.574 nan 8.370 nan 0.000 0.511 49 I N 0.006 120.522 120.570 -0.091 0.000 2.619 49 I HA 0.173 4.345 4.170 0.004 0.000 0.292 49 I C -0.444 175.688 176.117 0.026 0.000 1.100 49 I CA -0.536 60.780 61.300 0.028 0.000 1.043 49 I CB 2.694 40.605 38.000 -0.148 0.000 1.239 49 I HN -0.142 nan 8.210 nan 0.000 0.420 50 H N 5.910 124.978 119.070 -0.005 0.000 2.690 50 H HA 0.545 5.104 4.556 0.004 0.000 0.368 50 H C -1.183 174.102 175.328 -0.071 0.000 1.150 50 H CA -0.924 55.107 56.048 -0.028 0.000 1.174 50 H CB 2.715 32.514 29.762 0.061 0.000 1.684 50 H HN 0.187 nan 8.280 nan 0.000 0.538 51 L N 3.273 124.451 121.223 -0.075 0.000 2.296 51 L HA 0.337 4.680 4.340 0.004 0.000 0.286 51 L C -0.614 176.012 176.870 -0.406 0.000 1.023 51 L CA -0.845 53.840 54.840 -0.258 0.000 0.812 51 L CB 1.708 43.499 42.059 -0.445 0.000 1.223 51 L HN 0.272 nan 8.230 nan 0.000 0.421 52 V N 2.919 122.616 119.914 -0.362 0.000 2.448 52 V HA 0.384 4.507 4.120 0.004 0.000 0.295 52 V C -0.396 175.471 176.094 -0.379 0.000 1.025 52 V CA -0.840 61.219 62.300 -0.401 0.000 0.859 52 V CB 1.634 33.308 31.823 -0.249 0.000 0.988 52 V HN 0.553 nan 8.190 nan 0.000 0.431 53 H N 5.066 124.050 119.070 -0.143 0.000 2.488 53 H HA 0.582 5.140 4.556 0.004 0.000 0.322 53 H C -0.514 174.877 175.328 0.106 0.000 1.078 53 H CA -0.578 55.404 56.048 -0.111 0.000 1.260 53 H CB 1.744 31.185 29.762 -0.534 0.000 1.425 53 H HN 0.483 nan 8.280 nan 0.000 0.471 54 I N 3.699 124.472 120.570 0.338 0.000 2.378 54 I HA 0.191 4.363 4.170 0.004 0.000 0.291 54 I C -0.232 176.024 176.117 0.231 0.000 0.992 54 I CA -0.720 60.714 61.300 0.223 0.000 1.154 54 I CB 1.472 39.528 38.000 0.093 0.000 1.315 54 I HN 0.468 nan 8.210 nan 0.000 0.448 55 Q N 4.792 124.637 119.800 0.075 0.000 2.330 55 Q HA 0.470 4.812 4.340 0.004 0.000 0.269 55 Q C -0.777 175.188 176.000 -0.060 0.000 1.022 55 Q CA -0.897 54.820 55.803 -0.143 0.000 0.796 55 Q CB 2.414 30.863 28.738 -0.481 0.000 1.271 55 Q HN 0.522 nan 8.270 nan 0.000 0.450 56 E N 2.014 122.216 120.200 0.003 0.000 2.376 56 E HA 0.315 4.667 4.350 0.004 0.000 0.266 56 E C -1.081 175.536 176.600 0.028 0.000 1.009 56 E CA -0.111 56.333 56.400 0.074 0.000 0.902 56 E CB 0.526 30.350 29.700 0.207 0.000 0.972 56 E HN 0.703 nan 8.360 nan 0.000 0.439 57 A N 6.121 128.959 122.820 0.031 0.000 2.876 57 A HA 0.228 4.551 4.320 0.004 0.000 0.309 57 A C -1.041 176.549 177.584 0.010 0.000 1.168 57 A CA -0.610 51.432 52.037 0.008 0.000 0.762 57 A CB 0.305 19.279 19.000 -0.042 0.000 1.262 57 A HN 0.791 nan 8.150 nan 0.000 0.435 58 H N 1.199 120.193 119.070 -0.126 0.000 2.581 58 H HA 0.304 4.861 4.556 0.002 0.000 0.369 58 H C 0.365 175.644 175.328 -0.082 0.000 1.351 58 H CA -0.054 55.893 56.048 -0.167 0.000 1.434 58 H CB 0.861 30.390 29.762 -0.387 0.000 1.558 58 H HN 0.628 nan 8.280 nan 0.000 0.608 59 R N 0.349 120.872 120.500 0.039 0.000 2.541 59 R HA 0.291 4.634 4.340 0.004 0.000 0.263 59 R C 0.484 176.834 176.300 0.083 0.000 1.112 59 R CA -0.709 55.412 56.100 0.036 0.000 1.170 59 R CB 0.217 30.518 30.300 0.001 0.000 1.167 59 R HN 0.566 nan 8.270 nan 0.000 0.582 71 H N -2.455 116.554 119.070 -0.101 0.000 2.981 71 H HA 0.875 5.432 4.556 0.002 0.000 0.327 71 H C -0.151 175.075 175.328 -0.170 0.000 1.342 71 H CA -1.102 54.865 56.048 -0.135 0.000 1.123 71 H CB 0.627 30.159 29.762 -0.383 0.000 1.851 71 H HN 1.178 nan 8.280 nan 0.000 0.531 72 A N 0.958 123.806 122.820 0.046 0.000 2.477 72 A HA 0.531 4.854 4.320 0.004 0.000 0.246 72 A C -0.269 177.332 177.584 0.029 0.000 1.078 72 A CA -0.249 51.745 52.037 -0.071 0.000 0.770 72 A CB -0.095 18.784 19.000 -0.202 0.000 1.011 72 A HN 0.495 nan 8.150 nan 0.000 0.494 73 V N 1.838 121.761 119.914 0.015 0.000 2.547 73 V HA 0.644 4.767 4.120 0.004 0.000 0.299 73 V C 0.839 176.939 176.094 0.011 0.000 1.040 73 V CA -0.464 61.869 62.300 0.055 0.000 0.913 73 V CB 1.256 33.118 31.823 0.066 0.000 0.992 73 V HN 1.176 nan 8.190 nan 0.000 0.449 74 K N 1.577 121.989 120.400 0.019 0.000 2.448 74 K HA 0.470 4.793 4.320 0.004 0.000 0.278 74 K C 1.389 177.990 176.600 0.002 0.000 1.009 74 K CA 0.436 56.721 56.287 -0.004 0.000 0.995 74 K CB -0.412 32.086 32.500 -0.005 0.000 0.917 74 K HN 2.185 nan 8.250 nan 0.000 0.481 75 G N 0.844 109.642 108.800 -0.003 0.000 2.205 75 G HA2 -0.255 3.707 3.960 0.004 0.000 0.261 75 G HA3 -0.255 3.707 3.960 0.004 0.000 0.261 75 G C 0.697 175.619 174.900 0.036 0.000 0.980 75 G CA 1.457 46.568 45.100 0.018 0.000 0.632 75 G HN 1.949 nan 8.290 nan 0.000 0.533 76 T N -2.208 112.359 114.554 0.021 0.000 2.849 76 T HA 0.416 4.768 4.350 0.004 0.000 0.284 76 T C 1.423 176.160 174.700 0.062 0.000 1.004 76 T CA 0.381 62.512 62.100 0.051 0.000 1.021 76 T CB 1.173 70.051 68.868 0.018 0.000 1.013 76 T HN 1.008 nan 8.240 nan 0.000 0.527 77 W N 1.645 122.929 121.300 -0.026 0.000 2.363 77 W HA 0.022 4.683 4.660 0.002 0.000 0.296 77 W C 1.673 178.157 176.519 -0.058 0.000 1.212 77 W CA 1.204 58.534 57.345 -0.025 0.000 1.260 77 W CB -1.278 28.171 29.460 -0.017 0.000 1.131 77 W HN 0.850 nan 8.180 nan 0.000 0.530 78 G N 0.948 109.256 108.800 -0.820 0.000 2.422 78 G HA2 -0.355 3.607 3.960 0.004 0.000 0.218 78 G HA3 -0.355 3.607 3.960 0.004 0.000 0.218 78 G C 1.683 176.178 174.900 -0.675 0.000 1.146 78 G CA 1.640 46.147 45.100 -0.989 0.000 0.769 78 G HN 0.401 nan 8.290 nan 0.000 0.547 79 S N -0.192 115.259 115.700 -0.414 0.000 2.423 79 S HA -0.053 4.419 4.470 0.004 0.000 0.231 79 S C 1.008 175.376 174.600 -0.387 0.000 1.014 79 S CA 0.605 58.606 58.200 -0.332 0.000 0.965 79 S CB -0.343 62.745 63.200 -0.186 0.000 0.785 79 S HN 0.353 nan 8.310 nan 0.000 0.495 80 D N -0.015 120.197 120.400 -0.312 0.000 2.357 80 D HA 0.204 4.846 4.640 0.004 0.000 0.242 80 D C -0.380 175.761 176.300 -0.266 0.000 1.153 80 D CA -0.313 53.557 54.000 -0.216 0.000 0.918 80 D CB 0.289 41.135 40.800 0.076 0.000 1.181 80 D HN 0.146 nan 8.370 nan 0.000 0.435 81 F N 1.401 121.327 119.950 -0.040 0.000 2.506 81 F HA 0.123 4.653 4.527 0.005 0.000 0.351 81 F C 1.191 177.064 175.800 0.123 0.000 1.136 81 F CA -0.569 57.407 58.000 -0.040 0.000 1.298 81 F CB 0.127 38.984 39.000 -0.237 0.000 1.145 81 F HN 0.163 nan 8.300 nan 0.000 0.593 82 I N 1.013 121.742 120.570 0.264 0.000 2.836 82 I HA 0.155 4.328 4.170 0.004 0.000 0.285 82 I C -2.108 174.183 176.117 0.290 0.000 1.174 82 I CA -1.693 59.742 61.300 0.225 0.000 1.405 82 I CB 0.336 38.418 38.000 0.136 0.000 1.385 82 I HN 0.342 nan 8.210 nan 0.000 0.594 83 P HA -0.104 nan 4.420 nan 0.000 0.217 83 P C 1.093 178.472 177.300 0.133 0.000 1.150 83 P CA 1.357 64.559 63.100 0.170 0.000 0.832 83 P CB 0.186 31.946 31.700 0.101 0.000 0.787 84 E N -0.885 119.366 120.200 0.085 0.000 2.153 84 E HA -0.099 4.254 4.350 0.004 0.000 0.194 84 E C 0.633 177.217 176.600 -0.025 0.000 0.988 84 E CA 1.074 57.484 56.400 0.018 0.000 0.811 84 E CB -0.552 29.135 29.700 -0.021 0.000 0.746 84 E HN 0.255 nan 8.360 nan 0.000 0.466 85 L N -0.797 120.423 121.223 -0.006 0.000 3.255 85 L HA 0.293 4.636 4.340 0.004 0.000 0.293 85 L C -0.476 176.456 176.870 0.103 0.000 1.302 85 L CA -0.526 54.279 54.840 -0.059 0.000 0.977 85 L CB -0.168 41.638 42.059 -0.423 0.000 1.390 85 L HN -0.059 nan 8.230 nan 0.000 0.588 86 Y N 2.160 122.463 120.300 0.005 0.000 2.457 86 Y HA 0.304 4.856 4.550 0.003 0.000 0.341 86 Y C -1.938 173.849 175.900 -0.187 0.000 1.240 86 Y CA -1.057 56.993 58.100 -0.083 0.000 1.437 86 Y CB 0.726 39.195 38.460 0.015 0.000 1.328 86 Y HN 0.088 nan 8.280 nan 0.000 0.588 87 P HA 0.386 nan 4.420 nan 0.000 0.281 87 P C -1.512 175.797 177.300 0.014 0.000 1.249 87 P CA -0.198 62.667 63.100 -0.392 0.000 0.810 87 P CB 1.125 32.508 31.700 -0.528 0.000 1.008 88 Q N -0.148 119.685 119.800 0.054 0.000 2.359 88 Q HA 0.698 5.040 4.340 0.004 0.000 0.274 88 Q C 0.314 176.339 176.000 0.040 0.000 1.074 88 Q CA 0.059 55.906 55.803 0.073 0.000 0.810 88 Q CB 0.550 29.330 28.738 0.070 0.000 1.342 88 Q HN 0.705 nan 8.270 nan 0.000 0.427 89 E N -0.831 119.395 120.200 0.043 0.000 3.148 89 E HA -0.141 4.211 4.350 0.004 0.000 0.342 89 E C 0.683 177.298 176.600 0.025 0.000 1.461 89 E CA 2.192 58.608 56.400 0.026 0.000 1.588 89 E CB -2.010 27.694 29.700 0.007 0.000 1.798 89 E HN 2.471 nan 8.360 nan 0.000 0.512 90 D N 2.432 122.839 120.400 0.012 0.000 2.713 90 D HA 0.482 5.124 4.640 0.004 0.000 0.229 90 D C 0.137 176.450 176.300 0.021 0.000 1.136 90 D CA 0.672 54.690 54.000 0.030 0.000 1.010 90 D CB -0.495 40.317 40.800 0.019 0.000 1.084 90 D HN 0.529 nan 8.370 nan 0.000 0.495 91 E N 0.178 120.385 120.200 0.011 0.000 2.165 91 E HA 0.290 4.642 4.350 0.004 0.000 0.266 91 E C -1.118 175.453 176.600 -0.049 0.000 0.889 91 E CA -0.881 55.486 56.400 -0.056 0.000 0.756 91 E CB 1.988 31.633 29.700 -0.092 0.000 1.131 91 E HN 0.480 nan 8.360 nan 0.000 0.411 92 Y N 2.790 122.951 120.300 -0.232 0.000 2.526 92 Y HA 0.106 4.659 4.550 0.005 0.000 0.330 92 Y C -0.236 175.493 175.900 -0.284 0.000 1.156 92 Y CA 0.313 58.236 58.100 -0.294 0.000 1.419 92 Y CB 0.323 38.385 38.460 -0.665 0.000 1.250 92 Y HN 0.423 nan 8.280 nan 0.000 0.540 93 I N 5.697 125.919 120.570 -0.580 0.000 2.404 93 I HA 0.390 4.562 4.170 0.004 0.000 0.293 93 I C -1.058 174.788 176.117 -0.452 0.000 0.992 93 I CA -0.897 60.205 61.300 -0.331 0.000 1.149 93 I CB 1.614 39.528 38.000 -0.143 0.000 1.315 93 I HN 0.179 nan 8.210 nan 0.000 0.446 94 V N 5.810 125.612 119.914 -0.187 0.000 2.540 94 V HA 0.378 4.501 4.120 0.004 0.000 0.302 94 V C -0.435 175.630 176.094 -0.049 0.000 1.035 94 V CA -0.751 61.471 62.300 -0.130 0.000 0.873 94 V CB 1.782 33.550 31.823 -0.091 0.000 0.992 94 V HN 0.668 nan 8.190 nan 0.000 0.428 95 Q N 4.174 123.942 119.800 -0.054 0.000 2.274 95 Q HA 0.670 5.012 4.340 0.004 0.000 0.260 95 Q C -0.956 175.022 176.000 -0.036 0.000 0.974 95 Q CA -0.907 54.872 55.803 -0.041 0.000 0.876 95 Q CB 2.658 31.367 28.738 -0.048 0.000 1.297 95 Q HN 0.875 nan 8.270 nan 0.000 0.446 96 K N 0.430 120.810 120.400 -0.034 0.000 2.426 96 K HA 0.601 4.923 4.320 0.004 0.000 0.251 96 K C -0.220 176.327 176.600 -0.088 0.000 0.941 96 K CA -0.964 55.302 56.287 -0.035 0.000 0.808 96 K CB 2.220 34.715 32.500 -0.008 0.000 1.265 96 K HN 0.511 nan 8.250 nan 0.000 0.432 97 R N 0.477 120.886 120.500 -0.151 0.000 2.476 97 R HA 0.264 4.607 4.340 0.004 0.000 0.276 97 R C 0.074 176.146 176.300 -0.379 0.000 0.941 97 R CA -0.609 55.237 56.100 -0.422 0.000 1.088 97 R CB 0.547 30.600 30.300 -0.412 0.000 1.216 97 R HN 0.346 nan 8.270 nan 0.000 0.533 98 R N -0.727 119.696 120.500 -0.128 0.000 2.922 98 R HA 0.326 4.668 4.340 0.004 0.000 0.256 98 R C 0.814 177.113 176.300 -0.001 0.000 1.138 98 R CA -0.820 55.221 56.100 -0.098 0.000 0.995 98 R CB 0.147 30.418 30.300 -0.049 0.000 1.226 98 R HN 0.036 nan 8.270 nan 0.000 0.481 99 H N -0.701 118.370 119.070 0.002 0.000 2.321 99 H HA -0.008 4.551 4.556 0.005 0.000 0.300 99 H C 0.507 175.839 175.328 0.007 0.000 1.087 99 H CA 1.345 57.385 56.048 -0.012 0.000 1.319 99 H CB 0.227 29.975 29.762 -0.023 0.000 1.379 99 H HN 0.260 nan 8.280 nan 0.000 0.501 100 S N -0.101 115.694 115.700 0.159 0.000 2.565 100 S HA 0.153 4.626 4.470 0.004 0.000 0.274 100 S C 1.631 176.290 174.600 0.098 0.000 1.309 100 S CA -0.234 58.053 58.200 0.145 0.000 1.043 100 S CB 1.316 64.620 63.200 0.173 0.000 0.939 100 S HN 0.458 nan 8.310 nan 0.000 0.504 101 G N 3.053 111.897 108.800 0.073 0.000 2.448 101 G HA2 -0.119 3.844 3.960 0.004 0.000 0.219 101 G HA3 -0.119 3.844 3.960 0.004 0.000 0.219 101 G C 0.859 175.635 174.900 -0.207 0.000 1.127 101 G CA 0.556 45.602 45.100 -0.090 0.000 0.766 101 G HN 0.738 nan 8.290 nan 0.000 0.552 102 F N 1.582 121.539 119.950 0.013 0.000 2.325 102 F HA 0.320 4.850 4.527 0.004 0.000 0.299 102 F C 2.051 177.828 175.800 -0.038 0.000 1.090 102 F CA 0.135 58.138 58.000 0.004 0.000 1.392 102 F CB 0.011 39.019 39.000 0.014 0.000 1.053 102 F HN 0.117 nan 8.300 nan 0.000 0.521 103 A N -0.590 122.270 122.820 0.066 0.000 2.350 103 A HA 0.322 4.644 4.320 0.004 0.000 0.293 103 A C -0.097 177.391 177.584 -0.159 0.000 1.231 103 A CA -0.177 51.771 52.037 -0.148 0.000 0.883 103 A CB -1.081 17.802 19.000 -0.195 0.000 1.133 103 A HN 0.705 nan 8.150 nan 0.000 0.533 104 H N 0.374 119.469 119.070 0.043 0.000 2.958 104 H HA -0.191 4.368 4.556 0.006 0.000 0.274 104 H C 0.645 175.983 175.328 0.016 0.000 1.184 104 H CA 1.224 57.283 56.048 0.018 0.000 1.143 104 H CB -2.116 27.638 29.762 -0.014 0.000 1.297 104 H HN 0.982 nan 8.280 nan 0.000 0.356 105 T N -2.821 111.794 114.554 0.101 0.000 2.905 105 T HA 0.303 4.655 4.350 0.004 0.000 0.283 105 T C 0.901 175.649 174.700 0.079 0.000 1.031 105 T CA -0.348 61.791 62.100 0.065 0.000 1.002 105 T CB 2.176 71.047 68.868 0.006 0.000 1.200 105 T HN 0.236 nan 8.240 nan 0.000 0.560 106 D N 0.064 120.512 120.400 0.080 0.000 2.388 106 D HA 0.021 4.664 4.640 0.004 0.000 0.221 106 D C 1.546 177.913 176.300 0.111 0.000 1.133 106 D CA -0.338 53.730 54.000 0.114 0.000 0.831 106 D CB 0.070 40.957 40.800 0.145 0.000 0.962 106 D HN 0.322 nan 8.370 nan 0.000 0.502 107 L N 1.461 122.695 121.223 0.017 0.000 2.017 107 L HA -0.117 4.225 4.340 0.004 0.000 0.208 107 L C 1.712 178.596 176.870 0.024 0.000 1.073 107 L CA 2.052 56.834 54.840 -0.096 0.000 0.745 107 L CB -0.925 40.850 42.059 -0.473 0.000 0.894 107 L HN -0.057 nan 8.230 nan 0.000 0.432 108 D N -1.054 119.459 120.400 0.188 0.000 2.144 108 D HA -0.232 4.410 4.640 0.004 0.000 0.199 108 D C 2.128 178.578 176.300 0.250 0.000 0.984 108 D CA 1.333 55.567 54.000 0.390 0.000 0.834 108 D CB -0.144 40.946 40.800 0.484 0.000 0.955 108 D HN 0.326 nan 8.370 nan 0.000 0.465 109 L N -0.329 120.995 121.223 0.170 0.000 2.046 109 L HA -0.108 4.234 4.340 0.004 0.000 0.208 109 L C 2.110 179.019 176.870 0.065 0.000 1.077 109 L CA 1.664 56.569 54.840 0.109 0.000 0.747 109 L CB -1.177 40.936 42.059 0.090 0.000 0.896 109 L HN 0.232 nan 8.230 nan 0.000 0.432 110 Y N -1.002 119.243 120.300 -0.092 0.000 2.181 110 Y HA -0.260 4.293 4.550 0.005 0.000 0.288 110 Y C 2.141 177.929 175.900 -0.187 0.000 1.146 110 Y CA 1.683 59.638 58.100 -0.241 0.000 1.164 110 Y CB -0.126 38.057 38.460 -0.462 0.000 0.982 110 Y HN 0.184 nan 8.280 nan 0.000 0.515 111 L N 0.882 122.146 121.223 0.069 0.000 2.046 111 L HA -0.196 4.147 4.340 0.004 0.000 0.208 111 L C 2.289 179.155 176.870 -0.006 0.000 1.077 111 L CA 1.743 56.581 54.840 -0.004 0.000 0.747 111 L CB -1.160 40.901 42.059 0.002 0.000 0.896 111 L HN 0.191 nan 8.230 nan 0.000 0.432 112 K N -0.595 119.848 120.400 0.071 0.000 2.057 112 K HA -0.166 4.157 4.320 0.004 0.000 0.206 112 K C 2.050 178.615 176.600 -0.058 0.000 1.050 112 K CA 1.280 57.593 56.287 0.044 0.000 0.935 112 K CB -0.086 32.449 32.500 0.057 0.000 0.715 112 K HN 0.310 nan 8.250 nan 0.000 0.439 113 E N 0.373 120.495 120.200 -0.129 0.000 2.110 113 E HA -0.162 4.191 4.350 0.004 0.000 0.193 113 E C 1.354 177.824 176.600 -0.216 0.000 0.988 113 E CA 0.930 57.230 56.400 -0.167 0.000 0.804 113 E CB 0.207 29.777 29.700 -0.216 0.000 0.745 113 E HN 0.187 nan 8.360 nan 0.000 0.458 114 E N -0.735 119.261 120.200 -0.339 0.000 2.489 114 E HA 0.044 4.396 4.350 0.004 0.000 0.193 114 E C 0.899 177.378 176.600 -0.201 0.000 1.057 114 E CA 0.542 56.730 56.400 -0.353 0.000 0.866 114 E CB 0.665 29.956 29.700 -0.681 0.000 0.916 114 E HN 0.356 nan 8.360 nan 0.000 0.500 115 G N 2.007 110.736 108.800 -0.120 0.000 2.225 115 G HA2 -0.290 3.672 3.960 0.004 0.000 0.267 115 G HA3 -0.290 3.672 3.960 0.004 0.000 0.267 115 G C 0.357 175.257 174.900 -0.001 0.000 1.024 115 G CA 0.168 45.245 45.100 -0.039 0.000 0.784 115 G HN 0.289 nan 8.290 nan 0.000 0.507 116 I N 1.208 121.767 120.570 -0.018 0.000 2.471 116 I HA 0.156 4.328 4.170 0.004 0.000 0.286 116 I C 1.097 177.315 176.117 0.168 0.000 1.079 116 I CA 0.330 61.649 61.300 0.032 0.000 1.398 116 I CB 0.953 38.915 38.000 -0.064 0.000 1.403 116 I HN 0.295 nan 8.210 nan 0.000 0.530 117 D N 2.897 123.396 120.400 0.164 0.000 2.407 117 D HA 0.034 4.676 4.640 0.004 0.000 0.208 117 D C 0.150 176.553 176.300 0.172 0.000 1.083 117 D CA 0.119 54.241 54.000 0.204 0.000 0.844 117 D CB 0.545 41.419 40.800 0.123 0.000 0.967 117 D HN 0.348 nan 8.370 nan 0.000 0.506 118 T N 0.262 114.827 114.554 0.019 0.000 2.933 118 T HA 0.543 4.896 4.350 0.004 0.000 0.305 118 T C -0.458 174.134 174.700 -0.180 0.000 1.092 118 T CA -0.779 61.230 62.100 -0.151 0.000 1.008 118 T CB 2.467 71.008 68.868 -0.545 0.000 1.102 118 T HN 0.076 nan 8.240 nan 0.000 0.469 119 V N 0.224 120.079 119.914 -0.098 0.000 2.715 119 V HA 0.972 5.094 4.120 0.004 0.000 0.310 119 V C -0.283 175.811 176.094 -0.000 0.000 1.054 119 V CA -1.021 61.250 62.300 -0.049 0.000 0.928 119 V CB 1.623 33.433 31.823 -0.022 0.000 1.007 119 V HN 0.784 nan 8.190 nan 0.000 0.437 120 V N 4.871 124.821 119.914 0.059 0.000 2.588 120 V HA 0.665 4.788 4.120 0.004 0.000 0.304 120 V C -1.277 174.883 176.094 0.110 0.000 1.042 120 V CA -0.556 61.803 62.300 0.097 0.000 0.877 120 V CB 1.612 33.535 31.823 0.167 0.000 0.996 120 V HN 0.825 nan 8.190 nan 0.000 0.425 121 L N 6.070 127.354 121.223 0.102 0.000 2.309 121 L HA 0.865 5.207 4.340 0.004 0.000 0.282 121 L C 0.394 177.332 176.870 0.114 0.000 1.036 121 L CA 0.376 55.279 54.840 0.106 0.000 0.806 121 L CB 1.381 43.497 42.059 0.096 0.000 1.220 121 L HN 1.082 nan 8.230 nan 0.000 0.429 122 T N -0.517 114.112 114.554 0.125 0.000 2.894 122 T HA 0.895 5.247 4.350 0.004 0.000 0.309 122 T C -0.244 174.532 174.700 0.127 0.000 1.208 122 T CA -0.044 62.132 62.100 0.127 0.000 1.016 122 T CB 2.251 71.213 68.868 0.156 0.000 1.192 122 T HN 1.190 nan 8.240 nan 0.000 0.491 123 G N 0.189 109.051 108.800 0.104 0.000 2.298 123 G HA2 0.372 4.335 3.960 0.004 0.000 0.309 123 G HA3 0.372 4.335 3.960 0.004 0.000 0.309 123 G C -1.759 173.192 174.900 0.085 0.000 1.279 123 G CA -0.208 44.954 45.100 0.104 0.000 1.042 123 G HN 1.422 nan 8.290 nan 0.000 0.480 124 V N 0.050 120.028 119.914 0.108 0.000 2.823 124 V HA 0.782 4.905 4.120 0.004 0.000 0.312 124 V C -0.873 175.364 176.094 0.238 0.000 1.072 124 V CA -0.699 61.693 62.300 0.153 0.000 0.937 124 V CB 1.956 33.850 31.823 0.118 0.000 1.013 124 V HN 0.722 nan 8.190 nan 0.000 0.430 125 W N 2.010 123.226 121.300 -0.140 0.000 2.448 125 W HA 0.494 5.157 4.660 0.005 0.000 0.339 125 W C 1.477 177.957 176.519 -0.065 0.000 1.124 125 W CA -0.981 56.296 57.345 -0.112 0.000 1.262 125 W CB 0.111 29.490 29.460 -0.135 0.000 1.251 125 W HN 0.601 nan 8.180 nan 0.000 0.597 126 T N 0.951 115.634 114.554 0.215 0.000 2.746 126 T HA -0.246 4.106 4.350 0.004 0.000 0.267 126 T C 1.152 175.920 174.700 0.113 0.000 1.039 126 T CA 2.080 64.277 62.100 0.161 0.000 1.142 126 T CB -0.186 68.826 68.868 0.239 0.000 0.866 126 T HN 0.600 nan 8.240 nan 0.000 0.444 127 N N 0.597 119.365 118.700 0.113 0.000 2.336 127 N HA 0.171 4.914 4.740 0.004 0.000 0.189 127 N C 0.953 176.497 175.510 0.057 0.000 1.113 127 N CA -0.101 52.998 53.050 0.082 0.000 0.858 127 N CB 0.242 38.753 38.487 0.040 0.000 0.970 127 N HN 0.189 nan 8.380 nan 0.000 0.471 128 V N -0.352 119.564 119.914 0.002 0.000 4.590 128 V HA 0.002 4.125 4.120 0.004 0.000 0.180 128 V C 1.994 177.975 176.094 -0.187 0.000 1.032 128 V CA -0.114 62.064 62.300 -0.203 0.000 1.463 128 V CB -0.582 30.954 31.823 -0.478 0.000 2.093 128 V HN 0.342 nan 8.190 nan 0.000 0.413 129 C N 0.466 119.627 119.300 -0.232 0.000 2.425 129 C HA -0.070 4.392 4.460 0.004 0.000 0.277 129 C C 2.784 177.782 174.990 0.014 0.000 1.280 129 C CA 0.755 59.715 59.018 -0.097 0.000 1.744 129 C CB -0.774 26.910 27.740 -0.093 0.000 1.989 129 C HN 0.509 nan 8.230 nan 0.000 0.491 130 V N 1.647 121.583 119.914 0.036 0.000 2.295 130 V HA -0.228 3.895 4.120 0.004 0.000 0.246 130 V C 2.665 178.816 176.094 0.095 0.000 1.049 130 V CA 2.386 64.735 62.300 0.081 0.000 1.024 130 V CB -0.750 31.131 31.823 0.097 0.000 0.648 130 V HN 0.600 nan 8.190 nan 0.000 0.447 131 R N 0.438 120.988 120.500 0.083 0.000 2.081 131 R HA -0.133 4.210 4.340 0.004 0.000 0.235 131 R C 2.270 178.656 176.300 0.143 0.000 1.131 131 R CA 2.155 58.325 56.100 0.116 0.000 0.960 131 R CB -0.656 29.709 30.300 0.108 0.000 0.856 131 R HN 0.410 nan 8.270 nan 0.000 0.436 132 S N -0.087 115.674 115.700 0.102 0.000 2.368 132 S HA -0.108 4.365 4.470 0.004 0.000 0.225 132 S C 1.773 176.462 174.600 0.148 0.000 1.030 132 S CA 1.702 59.969 58.200 0.111 0.000 0.999 132 S CB -0.278 62.984 63.200 0.103 0.000 0.844 132 S HN 0.535 nan 8.310 nan 0.000 0.459 133 T N 2.289 116.950 114.554 0.177 0.000 2.788 133 T HA -0.029 4.324 4.350 0.004 0.000 0.268 133 T C 2.116 176.981 174.700 0.275 0.000 1.044 133 T CA 1.179 63.443 62.100 0.274 0.000 1.139 133 T CB -0.437 68.563 68.868 0.220 0.000 0.867 133 T HN 0.459 nan 8.240 nan 0.000 0.454 134 A N 1.266 124.216 122.820 0.217 0.000 1.898 134 A HA -0.107 4.216 4.320 0.004 0.000 0.216 134 A C 2.571 180.287 177.584 0.221 0.000 1.181 134 A CA 1.972 54.148 52.037 0.233 0.000 0.620 134 A CB -1.238 17.908 19.000 0.245 0.000 0.819 134 A HN 0.441 nan 8.150 nan 0.000 0.442 135 T N 0.234 114.900 114.554 0.186 0.000 2.746 135 T HA -0.124 4.228 4.350 0.004 0.000 0.267 135 T C 1.481 176.123 174.700 -0.096 0.000 1.039 135 T CA 1.679 63.775 62.100 -0.007 0.000 1.142 135 T CB -0.429 68.422 68.868 -0.028 0.000 0.866 135 T HN 0.472 nan 8.240 nan 0.000 0.444 136 D N 1.210 121.559 120.400 -0.086 0.000 2.117 136 D HA 0.022 4.665 4.640 0.004 0.000 0.197 136 D C 2.304 178.288 176.300 -0.525 0.000 0.987 136 D CA 1.134 54.971 54.000 -0.271 0.000 0.829 136 D CB -0.485 40.194 40.800 -0.201 0.000 0.961 136 D HN 0.394 nan 8.370 nan 0.000 0.460 137 A N 0.970 123.535 122.820 -0.425 0.000 1.902 137 A HA -0.117 4.205 4.320 0.004 0.000 0.217 137 A C 2.106 179.676 177.584 -0.023 0.000 1.181 137 A CA 0.747 52.632 52.037 -0.254 0.000 0.623 137 A CB -0.645 18.410 19.000 0.092 0.000 0.818 137 A HN 0.236 nan 8.150 nan 0.000 0.443 138 L N -0.374 120.836 121.223 -0.022 0.000 2.046 138 L HA -0.144 4.199 4.340 0.004 0.000 0.208 138 L C 2.725 179.531 176.870 -0.106 0.000 1.077 138 L CA 2.209 57.033 54.840 -0.027 0.000 0.747 138 L CB -1.180 40.852 42.059 -0.046 0.000 0.896 138 L HN 0.424 nan 8.230 nan 0.000 0.432 139 A N -0.427 122.298 122.820 -0.158 0.000 2.019 139 A HA -0.188 4.135 4.320 0.004 0.000 0.219 139 A C 1.714 179.203 177.584 -0.160 0.000 1.164 139 A CA 1.472 53.413 52.037 -0.160 0.000 0.644 139 A CB -0.456 18.445 19.000 -0.166 0.000 0.805 139 A HN 0.547 nan 8.150 nan 0.000 0.449 140 N N -0.960 117.628 118.700 -0.187 0.000 2.270 140 N HA 0.280 5.022 4.740 0.004 0.000 0.198 140 N C 0.615 175.931 175.510 -0.322 0.000 1.117 140 N CA 0.858 53.782 53.050 -0.211 0.000 0.845 140 N CB 0.428 38.811 38.487 -0.173 0.000 0.980 140 N HN 0.602 nan 8.380 nan 0.000 0.486 141 A N -0.397 122.286 122.820 -0.228 0.000 3.061 141 A HA -0.247 4.075 4.320 0.004 0.000 0.244 141 A C -0.666 176.761 177.584 -0.260 0.000 1.357 141 A CA 0.507 52.408 52.037 -0.227 0.000 0.889 141 A CB -2.617 16.239 19.000 -0.239 0.000 1.092 141 A HN 0.332 nan 8.150 nan 0.000 0.694 142 Y N -0.248 120.026 120.300 -0.043 0.000 2.352 142 Y HA 0.553 5.105 4.550 0.004 0.000 0.326 142 Y C 0.916 176.810 175.900 -0.010 0.000 1.166 142 Y CA -0.499 57.592 58.100 -0.016 0.000 1.182 142 Y CB 0.852 39.319 38.460 0.011 0.000 1.216 142 Y HN 0.280 nan 8.280 nan 0.000 0.474 143 K N 1.589 122.083 120.400 0.156 0.000 2.350 143 K HA 0.411 4.733 4.320 0.004 0.000 0.279 143 K C -1.083 175.557 176.600 0.067 0.000 1.027 143 K CA -0.222 56.112 56.287 0.078 0.000 0.969 143 K CB 0.540 33.056 32.500 0.025 0.000 0.954 143 K HN 0.342 nan 8.250 nan 0.000 0.474 144 V N 4.606 124.562 119.914 0.071 0.000 2.555 144 V HA 0.485 4.608 4.120 0.004 0.000 0.302 144 V C -0.205 175.907 176.094 0.030 0.000 1.038 144 V CA -0.883 61.458 62.300 0.068 0.000 0.887 144 V CB 1.487 33.384 31.823 0.123 0.000 0.991 144 V HN 0.612 nan 8.190 nan 0.000 0.434 145 I N 2.752 123.337 120.570 0.025 0.000 2.498 145 I HA 0.493 4.665 4.170 0.004 0.000 0.290 145 I C -0.103 176.034 176.117 0.033 0.000 1.032 145 I CA -0.067 61.246 61.300 0.020 0.000 1.073 145 I CB 2.558 40.577 38.000 0.031 0.000 1.251 145 I HN 0.695 nan 8.210 nan 0.000 0.426 146 T N 6.276 120.836 114.554 0.011 0.000 2.824 146 T HA 0.569 4.921 4.350 0.004 0.000 0.280 146 T C -0.542 174.177 174.700 0.031 0.000 0.995 146 T CA -0.631 61.481 62.100 0.019 0.000 1.009 146 T CB 1.542 70.398 68.868 -0.020 0.000 0.955 146 T HN 0.061 nan 8.240 nan 0.000 0.452 147 L N 3.445 124.703 121.223 0.058 0.000 2.294 147 L HA 0.331 4.674 4.340 0.004 0.000 0.283 147 L C 1.641 178.557 176.870 0.076 0.000 1.015 147 L CA -0.072 54.804 54.840 0.061 0.000 0.831 147 L CB 0.991 43.098 42.059 0.079 0.000 1.217 147 L HN 0.939 nan 8.230 nan 0.000 0.420 148 S N 1.276 117.015 115.700 0.065 0.000 2.368 148 S HA -0.172 4.301 4.470 0.004 0.000 0.225 148 S C 1.049 175.736 174.600 0.146 0.000 1.030 148 S CA 1.270 59.534 58.200 0.107 0.000 0.999 148 S CB -0.287 62.940 63.200 0.045 0.000 0.844 148 S HN 0.709 nan 8.310 nan 0.000 0.459 149 D N 1.085 121.528 120.400 0.072 0.000 2.349 149 D HA 0.194 4.837 4.640 0.004 0.000 0.215 149 D C 1.767 178.082 176.300 0.024 0.000 1.016 149 D CA 0.601 54.624 54.000 0.038 0.000 0.870 149 D CB -0.949 39.861 40.800 0.017 0.000 0.917 149 D HN 0.473 nan 8.370 nan 0.000 0.524 150 G N 0.053 108.884 108.800 0.052 0.000 2.448 150 G HA2 -0.041 3.921 3.960 0.004 0.000 0.219 150 G HA3 -0.041 3.921 3.960 0.004 0.000 0.219 150 G C 0.652 175.577 174.900 0.042 0.000 1.127 150 G CA 1.170 46.306 45.100 0.060 0.000 0.766 150 G HN 0.475 nan 8.290 nan 0.000 0.552 151 T N -2.592 111.976 114.554 0.024 0.000 2.906 151 T HA 0.771 5.123 4.350 0.004 0.000 0.295 151 T C -0.682 173.842 174.700 -0.294 0.000 1.075 151 T CA -0.228 61.858 62.100 -0.022 0.000 1.005 151 T CB 2.444 71.379 68.868 0.111 0.000 1.136 151 T HN 0.603 nan 8.240 nan 0.000 0.498 152 A N 0.541 123.204 122.820 -0.262 0.000 2.569 152 A HA 0.980 5.302 4.320 0.004 0.000 0.290 152 A C -0.278 177.147 177.584 -0.264 0.000 1.136 152 A CA -0.629 51.159 52.037 -0.414 0.000 0.710 152 A CB 1.723 20.549 19.000 -0.291 0.000 1.303 152 A HN 1.268 nan 8.150 nan 0.000 0.413 153 S N -0.958 114.543 115.700 -0.332 0.000 2.790 153 S HA 0.433 4.905 4.470 0.004 0.000 0.292 153 S C 0.755 174.979 174.600 -0.627 0.000 1.197 153 S CA 0.190 58.135 58.200 -0.425 0.000 0.851 153 S CB 1.136 64.239 63.200 -0.160 0.000 1.217 153 S HN 0.754 nan 8.310 nan 0.000 0.526 154 K N -0.073 119.786 120.400 -0.902 0.000 2.057 154 K HA 0.006 4.328 4.320 0.004 0.000 0.207 154 K C 0.439 176.817 176.600 -0.370 0.000 1.049 154 K CA 1.783 57.612 56.287 -0.763 0.000 0.931 154 K CB -0.307 31.715 32.500 -0.798 0.000 0.714 154 K HN 0.762 nan 8.250 nan 0.000 0.440 155 T N -4.903 109.492 114.554 -0.265 0.000 2.900 155 T HA 0.381 4.734 4.350 0.004 0.000 0.303 155 T C 0.717 175.354 174.700 -0.105 0.000 1.142 155 T CA -0.174 61.836 62.100 -0.149 0.000 1.007 155 T CB 1.842 70.653 68.868 -0.094 0.000 1.156 155 T HN 0.081 nan 8.240 nan 0.000 0.490 156 E N 1.155 121.319 120.200 -0.060 0.000 2.110 156 E HA -0.046 4.307 4.350 0.004 0.000 0.193 156 E C 0.996 177.589 176.600 -0.011 0.000 0.988 156 E CA 1.532 57.928 56.400 -0.007 0.000 0.804 156 E CB -0.816 28.884 29.700 -0.000 0.000 0.745 156 E HN 0.899 nan 8.360 nan 0.000 0.458 160 E N 1.670 121.698 120.200 -0.286 0.000 2.047 160 E HA -0.177 4.176 4.350 0.004 0.000 0.191 160 E C 1.657 178.175 176.600 -0.136 0.000 0.987 160 E CA 1.568 57.816 56.400 -0.254 0.000 0.799 160 E CB -1.348 28.289 29.700 -0.104 0.000 0.752 160 E HN 0.715 nan 8.360 nan 0.000 0.449 161 Y N -0.192 120.071 120.300 -0.061 0.000 2.352 161 Y HA 0.271 4.823 4.550 0.004 0.000 0.292 161 Y C 2.480 178.356 175.900 -0.039 0.000 1.136 161 Y CA 0.706 58.782 58.100 -0.039 0.000 1.227 161 Y CB -0.980 37.474 38.460 -0.010 0.000 0.991 161 Y HN 0.113 nan 8.280 nan 0.000 0.545 162 G N 1.785 110.518 108.800 -0.111 0.000 2.440 162 G HA2 -0.212 3.750 3.960 0.004 0.000 0.218 162 G HA3 -0.212 3.750 3.960 0.004 0.000 0.218 162 G C 1.689 176.563 174.900 -0.044 0.000 1.154 162 G CA 1.302 46.389 45.100 -0.023 0.000 0.767 162 G HN 0.483 nan 8.290 nan 0.000 0.552 163 L N 0.415 121.556 121.223 -0.137 0.000 2.046 163 L HA -0.120 4.223 4.340 0.004 0.000 0.208 163 L C 2.730 179.542 176.870 -0.097 0.000 1.077 163 L CA 1.270 56.020 54.840 -0.150 0.000 0.747 163 L CB -0.460 41.455 42.059 -0.241 0.000 0.896 163 L HN 0.359 nan 8.230 nan 0.000 0.432 164 N N -0.109 118.563 118.700 -0.046 0.000 2.166 164 N HA -0.217 4.525 4.740 0.004 0.000 0.186 164 N C 1.339 176.836 175.510 -0.021 0.000 1.019 164 N CA 1.409 54.446 53.050 -0.022 0.000 0.856 164 N CB 0.099 38.597 38.487 0.018 0.000 0.993 164 N HN 0.293 nan 8.380 nan 0.000 0.426 165 D N 1.046 121.454 120.400 0.014 0.000 2.097 165 D HA -0.097 4.546 4.640 0.004 0.000 0.195 165 D C 2.135 178.350 176.300 -0.142 0.000 0.989 165 D CA 0.602 54.615 54.000 0.021 0.000 0.827 165 D CB -0.308 40.554 40.800 0.103 0.000 0.966 165 D HN 0.287 nan 8.370 nan 0.000 0.456 166 L N 1.015 122.109 121.223 -0.216 0.000 2.191 166 L HA -0.155 4.188 4.340 0.004 0.000 0.212 166 L C 2.354 178.928 176.870 -0.493 0.000 1.103 166 L CA 0.863 55.426 54.840 -0.462 0.000 0.769 166 L CB -0.216 41.697 42.059 -0.244 0.000 0.908 166 L HN -0.001 nan 8.230 nan 0.000 0.438 167 S N -0.138 115.405 115.700 -0.263 0.000 2.419 167 S HA -0.125 4.347 4.470 0.004 0.000 0.233 167 S C 1.871 176.369 174.600 -0.170 0.000 1.016 167 S CA 0.972 59.065 58.200 -0.178 0.000 0.974 167 S CB -0.424 62.714 63.200 -0.103 0.000 0.786 167 S HN 0.382 nan 8.310 nan 0.000 0.492 168 I N 0.864 121.323 120.570 -0.185 0.000 2.226 168 I HA -0.141 4.032 4.170 0.004 0.000 0.245 168 I C 1.949 178.094 176.117 0.046 0.000 1.100 168 I CA 1.528 62.811 61.300 -0.029 0.000 1.374 168 I CB -0.379 37.695 38.000 0.123 0.000 1.057 168 I HN 0.438 nan 8.210 nan 0.000 0.413 169 F N -1.368 118.585 119.950 0.006 0.000 2.746 169 F HA 0.424 4.954 4.527 0.004 0.000 0.320 169 F C 0.472 176.276 175.800 0.006 0.000 1.097 169 F CA -0.546 57.456 58.000 0.004 0.000 1.195 169 F CB -0.484 38.517 39.000 0.002 0.000 1.056 169 F HN -0.315 nan 8.300 nan 0.000 0.562 170 T N 1.095 115.495 114.554 -0.256 0.000 2.942 170 T HA 0.705 5.058 4.350 0.004 0.000 0.289 170 T C -0.437 174.203 174.700 -0.100 0.000 1.044 170 T CA -0.494 61.511 62.100 -0.158 0.000 1.023 170 T CB 1.683 70.380 68.868 -0.285 0.000 1.123 170 T HN 0.251 nan 8.240 nan 0.000 0.512 171 K N 1.597 121.966 120.400 -0.052 0.000 2.263 171 K HA 0.721 5.044 4.320 0.004 0.000 0.272 171 K C -0.216 176.360 176.600 -0.040 0.000 1.033 171 K CA -0.719 55.544 56.287 -0.040 0.000 0.884 171 K CB 0.297 32.785 32.500 -0.020 0.000 1.107 171 K HN 0.538 nan 8.250 nan 0.000 0.460 175 V N 2.032 121.941 119.914 -0.008 0.000 2.261 175 V HA -0.080 4.043 4.120 0.004 0.000 0.246 175 V C 2.395 178.442 176.094 -0.079 0.000 1.047 175 V CA 2.398 64.687 62.300 -0.018 0.000 1.015 175 V CB -0.534 31.285 31.823 -0.006 0.000 0.642 175 V HN 0.881 nan 8.190 nan 0.000 0.446 176 D N -0.061 120.292 120.400 -0.078 0.000 2.117 176 D HA -0.190 4.452 4.640 0.004 0.000 0.197 176 D C 2.343 178.575 176.300 -0.115 0.000 0.987 176 D CA 1.480 55.412 54.000 -0.113 0.000 0.829 176 D CB -0.247 40.508 40.800 -0.075 0.000 0.961 176 D HN 0.643 nan 8.370 nan 0.000 0.460 177 Q N -0.245 119.509 119.800 -0.076 0.000 2.124 177 Q HA -0.203 4.140 4.340 0.004 0.000 0.202 177 Q C 2.662 178.610 176.000 -0.088 0.000 0.977 177 Q CA 1.776 57.538 55.803 -0.069 0.000 0.850 177 Q CB -1.028 27.681 28.738 -0.048 0.000 0.901 177 Q HN 0.633 nan 8.270 nan 0.000 0.429 178 Y N 2.234 122.480 120.300 -0.089 0.000 2.163 178 Y HA -0.111 4.442 4.550 0.004 0.000 0.288 178 Y C 2.214 178.039 175.900 -0.125 0.000 1.136 178 Y CA 1.685 59.730 58.100 -0.092 0.000 1.147 178 Y CB -0.885 37.566 38.460 -0.016 0.000 0.987 178 Y HN 0.110 nan 8.280 nan 0.000 0.509 179 I N 0.700 121.109 120.570 -0.268 0.000 2.226 179 I HA -0.328 3.845 4.170 0.004 0.000 0.245 179 I C 2.938 178.960 176.117 -0.159 0.000 1.100 179 I CA 1.764 62.713 61.300 -0.584 0.000 1.374 179 I CB -1.455 35.947 38.000 -0.996 0.000 1.057 179 I HN 0.586 nan 8.210 nan 0.000 0.413 180 Q N 1.430 121.155 119.800 -0.126 0.000 2.084 180 Q HA -0.100 4.243 4.340 0.004 0.000 0.202 180 Q C 2.507 178.523 176.000 0.027 0.000 0.978 180 Q CA 1.840 57.628 55.803 -0.025 0.000 0.844 180 Q CB -1.182 27.529 28.738 -0.045 0.000 0.898 180 Q HN 0.647 nan 8.270 nan 0.000 0.426 181 A N -0.649 122.141 122.820 -0.049 0.000 2.084 181 A HA -0.140 4.182 4.320 0.004 0.000 0.221 181 A C 1.933 179.459 177.584 -0.096 0.000 1.161 181 A CA 1.334 53.303 52.037 -0.113 0.000 0.653 181 A CB -0.938 17.929 19.000 -0.222 0.000 0.802 181 A HN 0.838 nan 8.150 nan 0.000 0.457 182 W N -0.063 121.271 121.300 0.056 0.000 2.519 182 W HA 0.100 4.762 4.660 0.004 0.000 0.266 182 W C 0.951 177.511 176.519 0.068 0.000 1.253 182 W CA 0.588 57.986 57.345 0.089 0.000 1.274 182 W CB 0.162 29.749 29.460 0.212 0.000 1.114 182 W HN 0.284 nan 8.180 nan 0.000 0.596 183 E N 0.000 120.347 120.200 0.246 0.000 2.725 183 E HA 0.000 4.353 4.350 0.004 0.000 0.291 183 E CA 0.000 56.501 56.400 0.168 0.000 0.976 183 E CB 0.000 29.789 29.700 0.149 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440