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 1s99_1_A DATA FIRST_RESID 9 DATA SEQUENCE RIAGFRFSLY PXTDDFISVI KSALAATDTS KVWTKTDHIS TVLRGSIDHV DATA SEQUENCE FDAAKAIYLH AANSEQHIVX NGTFSIGCPG DTQGDTYLXX XDKRVNEDAV DATA SEQUENCE RGLKAEAPCQ FALYPXNEPD YXGLIXEAVD IAKAQGTFVQ GVHYASELDG DATA SEQUENCE DAHDVFSTLE AVFRXAEQQT NHITXTVNLS ANSPSRKNR 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.348 176.300 0.079 0.000 0.893 9 R CA 0.000 56.131 56.100 0.052 0.000 0.921 9 R CB 0.000 30.331 30.300 0.052 0.000 0.687 10 I N 1.915 122.527 120.570 0.070 0.000 2.441 10 I HA 0.451 4.620 4.170 -0.002 0.000 0.287 10 I C 0.831 177.032 176.117 0.140 0.000 1.049 10 I CA -0.353 60.999 61.300 0.087 0.000 1.381 10 I CB 1.645 39.665 38.000 0.034 0.000 1.409 10 I HN 0.469 nan 8.210 nan 0.000 0.523 11 A N 4.771 127.704 122.820 0.188 0.000 2.293 11 A HA 0.828 5.147 4.320 -0.002 0.000 0.302 11 A C 0.152 177.867 177.584 0.219 0.000 1.119 11 A CA -0.233 51.961 52.037 0.261 0.000 0.823 11 A CB 0.882 20.065 19.000 0.306 0.000 1.097 11 A HN 0.841 nan 8.150 nan 0.000 0.491 12 G N -0.918 108.031 108.800 0.248 0.000 2.642 12 G HA2 0.605 4.564 3.960 -0.002 0.000 0.293 12 G HA3 0.605 4.564 3.960 -0.002 0.000 0.293 12 G C -1.799 173.257 174.900 0.259 0.000 1.341 12 G CA -0.361 44.874 45.100 0.224 0.000 0.916 12 G HN 0.838 nan 8.290 nan 0.000 0.474 13 F N 0.992 120.929 119.950 -0.022 0.000 2.671 13 F HA 0.595 5.121 4.527 -0.001 0.000 0.332 13 F C -0.210 175.573 175.800 -0.030 0.000 1.189 13 F CA -1.313 56.547 58.000 -0.233 0.000 0.988 13 F CB 1.835 40.521 39.000 -0.523 0.000 1.258 13 F HN 0.448 nan 8.300 nan 0.000 0.471 14 R N 7.160 127.491 120.500 -0.281 0.000 2.229 14 R HA 0.629 4.968 4.340 -0.002 0.000 0.328 14 R C -1.664 174.288 176.300 -0.581 0.000 1.009 14 R CA -0.302 55.601 56.100 -0.329 0.000 0.864 14 R CB 0.613 30.814 30.300 -0.164 0.000 1.085 14 R HN 0.610 nan 8.270 nan 0.000 0.453 15 F N 0.104 119.599 119.950 -0.758 0.000 2.645 15 F HA 0.641 5.168 4.527 -0.001 0.000 0.310 15 F C -1.499 174.026 175.800 -0.458 0.000 1.102 15 F CA -0.946 56.590 58.000 -0.774 0.000 0.952 15 F CB 1.752 40.004 39.000 -1.246 0.000 1.326 15 F HN 0.216 nan 8.300 nan 0.000 0.456 16 S N 2.020 117.462 115.700 -0.430 0.000 2.536 16 S HA 0.708 5.177 4.470 -0.002 0.000 0.298 16 S C -1.259 173.037 174.600 -0.507 0.000 1.083 16 S CA -0.769 57.061 58.200 -0.616 0.000 0.995 16 S CB 1.839 64.627 63.200 -0.686 0.000 1.058 16 S HN 0.703 nan 8.310 nan 0.000 0.488 17 L N 2.784 123.692 121.223 -0.524 0.000 2.333 17 L HA 0.503 4.842 4.340 -0.002 0.000 0.280 17 L C -1.730 174.892 176.870 -0.413 0.000 1.004 17 L CA -0.630 54.048 54.840 -0.270 0.000 0.820 17 L CB 1.085 43.142 42.059 -0.003 0.000 1.247 17 L HN 0.755 nan 8.230 nan 0.000 0.416 18 Y N 4.530 124.846 120.300 0.026 0.000 2.575 18 Y HA 0.372 4.920 4.550 -0.002 0.000 0.326 18 Y C -2.183 173.682 175.900 -0.059 0.000 0.979 18 Y CA -2.138 55.941 58.100 -0.036 0.000 1.286 18 Y CB 1.037 39.458 38.460 -0.065 0.000 1.093 18 Y HN 0.455 nan 8.280 nan 0.000 0.501 22 D N 1.460 121.970 120.400 0.184 0.000 2.190 22 D HA -0.033 4.606 4.640 -0.002 0.000 0.200 22 D C 1.158 177.558 176.300 0.166 0.000 0.992 22 D CA 1.221 55.346 54.000 0.209 0.000 0.854 22 D CB 0.119 40.984 40.800 0.109 0.000 0.936 22 D HN 0.626 nan 8.370 nan 0.000 0.462 23 D N -0.835 119.628 120.400 0.106 0.000 2.344 23 D HA -0.029 4.610 4.640 -0.002 0.000 0.242 23 D C 1.320 177.613 176.300 -0.011 0.000 1.159 23 D CA -0.246 53.755 54.000 0.002 0.000 0.859 23 D CB -0.539 40.270 40.800 0.015 0.000 0.925 23 D HN 0.240 nan 8.370 nan 0.000 0.510 24 F N -0.799 119.159 119.950 0.013 0.000 2.161 24 F HA -0.099 4.427 4.527 -0.002 0.000 0.300 24 F C 1.779 177.580 175.800 0.003 0.000 1.089 24 F CA 0.743 58.750 58.000 0.013 0.000 1.282 24 F CB -0.733 38.281 39.000 0.024 0.000 1.010 24 F HN -0.036 nan 8.300 nan 0.000 0.485 25 I N 0.508 120.679 120.570 -0.664 0.000 2.163 25 I HA -0.305 3.864 4.170 -0.002 0.000 0.243 25 I C 2.901 178.920 176.117 -0.162 0.000 1.085 25 I CA 1.766 62.836 61.300 -0.384 0.000 1.347 25 I CB -0.756 36.966 38.000 -0.464 0.000 1.044 25 I HN 0.431 nan 8.210 nan 0.000 0.408 26 S N 0.450 116.059 115.700 -0.151 0.000 2.368 26 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 26 S C 2.098 176.674 174.600 -0.039 0.000 1.029 26 S CA 1.231 59.382 58.200 -0.083 0.000 0.988 26 S CB -0.258 62.898 63.200 -0.074 0.000 0.838 26 S HN 0.223 nan 8.310 nan 0.000 0.462 27 V N 1.980 121.887 119.914 -0.013 0.000 2.343 27 V HA -0.151 3.968 4.120 -0.002 0.000 0.247 27 V C 2.309 178.417 176.094 0.023 0.000 1.051 27 V CA 2.030 64.341 62.300 0.018 0.000 1.036 27 V CB -0.622 31.232 31.823 0.052 0.000 0.654 27 V HN 0.520 nan 8.190 nan 0.000 0.451 28 I N -0.220 120.368 120.570 0.030 0.000 2.202 28 I HA -0.249 3.920 4.170 -0.002 0.000 0.242 28 I C 2.556 178.677 176.117 0.008 0.000 1.091 28 I CA 1.817 63.135 61.300 0.029 0.000 1.368 28 I CB -0.409 37.610 38.000 0.032 0.000 1.058 28 I HN 0.255 nan 8.210 nan 0.000 0.410 29 K N 0.681 121.072 120.400 -0.015 0.000 2.032 29 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 29 K C 2.352 178.935 176.600 -0.027 0.000 1.048 29 K CA 1.965 58.236 56.287 -0.028 0.000 0.927 29 K CB -0.181 32.293 32.500 -0.044 0.000 0.712 29 K HN 0.127 nan 8.250 nan 0.000 0.441 30 S N -0.413 115.270 115.700 -0.027 0.000 2.368 30 S HA -0.104 4.365 4.470 -0.002 0.000 0.225 30 S C 1.954 176.529 174.600 -0.042 0.000 1.030 30 S CA 1.205 59.381 58.200 -0.040 0.000 0.999 30 S CB -0.369 62.811 63.200 -0.034 0.000 0.844 30 S HN 0.483 nan 8.310 nan 0.000 0.459 31 A N 1.329 124.151 122.820 0.003 0.000 1.898 31 A HA 0.112 4.431 4.320 -0.002 0.000 0.216 31 A C 2.215 179.826 177.584 0.046 0.000 1.181 31 A CA 1.264 53.329 52.037 0.046 0.000 0.620 31 A CB -0.706 18.342 19.000 0.081 0.000 0.819 31 A HN 0.574 nan 8.150 nan 0.000 0.442 32 L N -0.922 120.325 121.223 0.040 0.000 2.056 32 L HA -0.155 4.184 4.340 -0.002 0.000 0.207 32 L C 3.071 179.941 176.870 0.000 0.000 1.078 32 L CA 1.064 55.930 54.840 0.045 0.000 0.749 32 L CB -0.540 41.540 42.059 0.036 0.000 0.901 32 L HN 0.433 nan 8.230 nan 0.000 0.433 33 A N -0.059 122.741 122.820 -0.034 0.000 1.969 33 A HA -0.067 4.252 4.320 -0.002 0.000 0.218 33 A C 2.473 179.998 177.584 -0.098 0.000 1.169 33 A CA 1.459 53.463 52.037 -0.056 0.000 0.635 33 A CB -0.525 18.440 19.000 -0.058 0.000 0.810 33 A HN 0.384 nan 8.150 nan 0.000 0.445 34 A N -0.888 121.823 122.820 -0.182 0.000 2.014 34 A HA 0.133 4.452 4.320 -0.002 0.000 0.218 34 A C 1.397 178.800 177.584 -0.302 0.000 1.163 34 A CA 1.314 53.121 52.037 -0.383 0.000 0.652 34 A CB -0.745 17.774 19.000 -0.800 0.000 0.808 34 A HN 0.355 nan 8.150 nan 0.000 0.449 35 T N 1.291 115.799 114.554 -0.077 0.000 2.907 35 T HA 0.210 4.559 4.350 -0.002 0.000 0.298 35 T C -0.246 174.481 174.700 0.044 0.000 1.017 35 T CA -0.202 61.954 62.100 0.093 0.000 1.118 35 T CB 0.846 69.790 68.868 0.126 0.000 0.948 35 T HN 0.290 nan 8.240 nan 0.000 0.531 36 D N 2.412 122.850 120.400 0.064 0.000 2.359 36 D HA 0.042 4.681 4.640 -0.002 0.000 0.250 36 D C 1.055 177.383 176.300 0.047 0.000 1.264 36 D CA -0.134 53.892 54.000 0.044 0.000 0.911 36 D CB 0.454 41.283 40.800 0.048 0.000 1.056 36 D HN 0.605 nan 8.370 nan 0.000 0.499 37 T N -0.451 114.128 114.554 0.042 0.000 3.186 37 T HA 0.017 4.366 4.350 -0.002 0.000 0.257 37 T C 1.559 176.305 174.700 0.076 0.000 1.029 37 T CA 0.072 62.205 62.100 0.055 0.000 0.916 37 T CB -0.175 68.721 68.868 0.047 0.000 1.041 37 T HN 0.203 nan 8.240 nan 0.000 0.562 38 S N 1.379 117.110 115.700 0.053 0.000 2.481 38 S HA 0.052 4.521 4.470 -0.002 0.000 0.231 38 S C 1.594 176.245 174.600 0.085 0.000 0.996 38 S CA 0.017 58.248 58.200 0.051 0.000 0.942 38 S CB -0.219 62.983 63.200 0.004 0.000 0.768 38 S HN 0.305 nan 8.310 nan 0.000 0.520 39 K N 1.578 121.994 120.400 0.026 0.000 2.373 39 K HA 0.328 4.647 4.320 -0.002 0.000 0.202 39 K C 0.218 176.834 176.600 0.027 0.000 1.025 39 K CA 0.081 56.310 56.287 -0.097 0.000 1.115 39 K CB 0.910 33.052 32.500 -0.596 0.000 0.858 39 K HN 0.538 nan 8.250 nan 0.000 0.525 40 V N -2.637 117.350 119.914 0.122 0.000 2.680 40 V HA 0.513 4.632 4.120 -0.002 0.000 0.309 40 V C -0.874 175.161 176.094 -0.098 0.000 1.052 40 V CA -1.447 60.888 62.300 0.058 0.000 0.908 40 V CB 1.940 33.820 31.823 0.095 0.000 1.001 40 V HN 0.225 nan 8.190 nan 0.000 0.431 41 W N 4.390 125.366 121.300 -0.539 0.000 2.272 41 W HA 0.661 5.320 4.660 -0.002 0.000 0.318 41 W C 0.309 176.711 176.519 -0.196 0.000 1.255 41 W CA 0.680 57.647 57.345 -0.630 0.000 1.200 41 W CB 1.234 30.307 29.460 -0.646 0.000 1.170 41 W HN 1.049 nan 8.180 nan 0.000 0.549 42 T N 3.390 117.485 114.554 -0.765 0.000 2.907 42 T HA 0.560 4.909 4.350 -0.002 0.000 0.292 42 T C -1.289 172.787 174.700 -1.041 0.000 1.043 42 T CA -1.165 60.553 62.100 -0.638 0.000 1.003 42 T CB 2.010 70.703 68.868 -0.292 0.000 1.084 42 T HN 0.562 nan 8.240 nan 0.000 0.483 43 K N 1.303 121.298 120.400 -0.675 0.000 2.553 43 K HA 0.516 4.834 4.320 -0.002 0.000 0.250 43 K C -1.474 174.964 176.600 -0.271 0.000 0.953 43 K CA -0.471 55.524 56.287 -0.487 0.000 0.800 43 K CB 2.196 34.446 32.500 -0.417 0.000 1.243 43 K HN 0.797 nan 8.250 nan 0.000 0.435 44 T N 3.094 117.518 114.554 -0.216 0.000 2.829 44 T HA 0.344 4.693 4.350 -0.002 0.000 0.280 44 T C -1.016 173.606 174.700 -0.131 0.000 0.999 44 T CA -0.585 61.400 62.100 -0.191 0.000 0.983 44 T CB 1.263 70.028 68.868 -0.171 0.000 0.968 44 T HN 0.751 nan 8.240 nan 0.000 0.446 45 D N -0.654 119.666 120.400 -0.132 0.000 2.727 45 D HA 0.263 4.902 4.640 -0.002 0.000 0.264 45 D C 0.800 177.064 176.300 -0.060 0.000 1.101 45 D CA -0.753 53.207 54.000 -0.066 0.000 1.122 45 D CB 0.259 41.024 40.800 -0.059 0.000 1.390 45 D HN 0.661 nan 8.370 nan 0.000 0.606 46 H N -1.634 117.398 119.070 -0.064 0.000 2.555 46 H HA 0.282 4.837 4.556 -0.002 0.000 0.269 46 H C 0.961 176.258 175.328 -0.052 0.000 0.988 46 H CA 0.881 56.901 56.048 -0.047 0.000 1.178 46 H CB -0.172 29.576 29.762 -0.022 0.000 1.373 46 H HN 0.328 nan 8.280 nan 0.000 0.588 47 I N -0.225 120.042 120.570 -0.505 0.000 2.947 47 I HA 0.104 4.273 4.170 -0.002 0.000 0.263 47 I C 0.499 176.438 176.117 -0.295 0.000 1.130 47 I CA 0.405 61.467 61.300 -0.397 0.000 1.448 47 I CB 0.389 38.129 38.000 -0.434 0.000 1.222 47 I HN 0.396 nan 8.210 nan 0.000 0.453 48 S N -1.084 114.425 115.700 -0.319 0.000 2.656 48 S HA 0.533 5.002 4.470 -0.002 0.000 0.273 48 S C -0.593 173.737 174.600 -0.450 0.000 1.168 48 S CA -0.660 57.289 58.200 -0.419 0.000 0.817 48 S CB 2.284 65.260 63.200 -0.373 0.000 1.146 48 S HN -0.067 nan 8.310 nan 0.000 0.475 49 T N 0.896 115.034 114.554 -0.693 0.000 2.856 49 T HA 0.704 5.053 4.350 -0.002 0.000 0.283 49 T C -1.178 173.245 174.700 -0.461 0.000 1.008 49 T CA -0.551 61.197 62.100 -0.586 0.000 0.997 49 T CB 1.601 70.040 68.868 -0.714 0.000 0.992 49 T HN 0.856 nan 8.240 nan 0.000 0.454 50 V N 4.921 124.717 119.914 -0.197 0.000 2.495 50 V HA 0.670 4.789 4.120 -0.002 0.000 0.298 50 V C -1.233 174.915 176.094 0.089 0.000 1.031 50 V CA -0.829 61.460 62.300 -0.020 0.000 0.871 50 V CB 1.054 32.915 31.823 0.063 0.000 0.988 50 V HN 0.728 nan 8.190 nan 0.000 0.432 51 L N 7.110 128.449 121.223 0.194 0.000 2.334 51 L HA 0.729 5.068 4.340 -0.002 0.000 0.276 51 L C -0.119 176.903 176.870 0.253 0.000 1.014 51 L CA -0.726 54.246 54.840 0.220 0.000 0.815 51 L CB 1.893 44.096 42.059 0.241 0.000 1.268 51 L HN 0.565 nan 8.230 nan 0.000 0.428 52 R N 1.146 121.809 120.500 0.271 0.000 2.673 52 R HA 0.841 5.180 4.340 -0.002 0.000 0.281 52 R C -0.379 176.007 176.300 0.144 0.000 0.991 52 R CA -0.596 55.626 56.100 0.203 0.000 0.896 52 R CB 2.469 32.862 30.300 0.154 0.000 1.201 52 R HN 0.878 nan 8.270 nan 0.000 0.457 53 G N 0.212 109.098 108.800 0.143 0.000 2.360 53 G HA2 0.088 4.047 3.960 -0.002 0.000 0.276 53 G HA3 0.088 4.047 3.960 -0.002 0.000 0.276 53 G C -1.139 173.877 174.900 0.193 0.000 1.256 53 G CA -0.460 44.739 45.100 0.166 0.000 0.890 53 G HN 0.594 nan 8.290 nan 0.000 0.486 54 S N -0.510 115.335 115.700 0.241 0.000 2.593 54 S HA 0.396 4.865 4.470 -0.002 0.000 0.269 54 S C 1.696 176.400 174.600 0.174 0.000 1.334 54 S CA 0.108 58.410 58.200 0.169 0.000 1.015 54 S CB 0.805 64.053 63.200 0.080 0.000 0.912 54 S HN 0.667 nan 8.310 nan 0.000 0.541 55 I N 0.823 121.499 120.570 0.178 0.000 2.145 55 I HA -0.252 3.917 4.170 -0.002 0.000 0.244 55 I C 2.215 178.461 176.117 0.216 0.000 1.075 55 I CA 1.803 63.252 61.300 0.249 0.000 1.332 55 I CB -0.520 37.623 38.000 0.239 0.000 1.033 55 I HN 0.684 nan 8.210 nan 0.000 0.410 56 D N -0.013 120.414 120.400 0.046 0.000 2.097 56 D HA -0.193 4.446 4.640 -0.002 0.000 0.195 56 D C 2.102 178.429 176.300 0.045 0.000 0.989 56 D CA 1.706 55.690 54.000 -0.027 0.000 0.827 56 D CB -0.314 40.367 40.800 -0.198 0.000 0.966 56 D HN 0.543 nan 8.370 nan 0.000 0.456 57 H N -0.484 118.660 119.070 0.124 0.000 2.395 57 H HA -0.007 4.548 4.556 -0.002 0.000 0.299 57 H C 2.293 177.681 175.328 0.100 0.000 1.070 57 H CA 0.403 56.515 56.048 0.106 0.000 1.356 57 H CB 0.335 30.163 29.762 0.110 0.000 1.401 57 H HN -0.073 nan 8.280 nan 0.000 0.524 58 V N 0.345 120.397 119.914 0.231 0.000 2.295 58 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 58 V C 1.819 177.908 176.094 -0.009 0.000 1.049 58 V CA 1.705 64.078 62.300 0.121 0.000 1.024 58 V CB -0.525 31.367 31.823 0.114 0.000 0.648 58 V HN 0.323 nan 8.190 nan 0.000 0.447 59 F N 0.715 120.658 119.950 -0.011 0.000 2.186 59 F HA -0.141 4.385 4.527 -0.002 0.000 0.299 59 F C 2.239 177.977 175.800 -0.103 0.000 1.090 59 F CA 1.927 59.873 58.000 -0.090 0.000 1.307 59 F CB -0.426 38.471 39.000 -0.172 0.000 1.019 59 F HN 0.286 nan 8.300 nan 0.000 0.489 60 D N 0.006 120.477 120.400 0.118 0.000 2.097 60 D HA -0.196 4.443 4.640 -0.002 0.000 0.195 60 D C 2.222 178.506 176.300 -0.028 0.000 0.989 60 D CA 1.412 55.437 54.000 0.041 0.000 0.827 60 D CB -0.135 40.727 40.800 0.104 0.000 0.966 60 D HN 0.149 nan 8.370 nan 0.000 0.456 61 A N 0.551 123.376 122.820 0.008 0.000 1.877 61 A HA 0.063 4.381 4.320 -0.002 0.000 0.216 61 A C 2.433 179.942 177.584 -0.124 0.000 1.186 61 A CA 2.113 54.138 52.037 -0.020 0.000 0.620 61 A CB -1.241 17.783 19.000 0.041 0.000 0.822 61 A HN 0.366 nan 8.150 nan 0.000 0.443 62 A N -0.093 122.612 122.820 -0.192 0.000 1.883 62 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 62 A C 2.155 179.443 177.584 -0.493 0.000 1.186 62 A CA 2.208 54.063 52.037 -0.303 0.000 0.624 62 A CB -0.534 18.230 19.000 -0.393 0.000 0.822 62 A HN 0.570 nan 8.150 nan 0.000 0.444 63 K N -0.454 119.478 120.400 -0.781 0.000 2.057 63 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 63 K C 2.153 178.401 176.600 -0.586 0.000 1.049 63 K CA 1.293 56.836 56.287 -1.240 0.000 0.931 63 K CB -0.345 31.567 32.500 -0.980 0.000 0.714 63 K HN 0.372 nan 8.250 nan 0.000 0.440 64 A N 1.249 123.857 122.820 -0.354 0.000 1.902 64 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 64 A C 2.082 179.564 177.584 -0.170 0.000 1.181 64 A CA 1.523 53.406 52.037 -0.256 0.000 0.623 64 A CB -0.585 18.358 19.000 -0.093 0.000 0.818 64 A HN 0.350 nan 8.150 nan 0.000 0.443 65 I N -2.044 118.481 120.570 -0.076 0.000 2.208 65 I HA -0.292 3.877 4.170 -0.002 0.000 0.245 65 I C 2.467 178.596 176.117 0.021 0.000 1.097 65 I CA 1.895 63.206 61.300 0.018 0.000 1.363 65 I CB -0.447 37.535 38.000 -0.031 0.000 1.051 65 I HN 0.529 nan 8.210 nan 0.000 0.413 66 Y N 1.518 121.730 120.300 -0.146 0.000 2.114 66 Y HA -0.246 4.302 4.550 -0.003 0.000 0.284 66 Y C 2.354 178.212 175.900 -0.069 0.000 1.143 66 Y CA 1.653 59.723 58.100 -0.051 0.000 1.135 66 Y CB -0.354 38.117 38.460 0.018 0.000 0.980 66 Y HN -0.015 nan 8.280 nan 0.000 0.499 67 L N -0.782 120.368 121.223 -0.121 0.000 2.012 67 L HA -0.324 4.015 4.340 -0.002 0.000 0.210 67 L C 2.627 179.358 176.870 -0.231 0.000 1.073 67 L CA 1.635 56.340 54.840 -0.224 0.000 0.748 67 L CB -0.825 41.052 42.059 -0.302 0.000 0.891 67 L HN 0.363 nan 8.230 nan 0.000 0.431 68 H N -0.499 118.524 119.070 -0.078 0.000 2.353 68 H HA -0.089 4.466 4.556 -0.002 0.000 0.300 68 H C 2.279 177.564 175.328 -0.072 0.000 1.090 68 H CA 1.458 57.472 56.048 -0.057 0.000 1.327 68 H CB -0.295 29.447 29.762 -0.034 0.000 1.383 68 H HN 0.382 nan 8.280 nan 0.000 0.508 69 A N 1.198 124.027 122.820 0.014 0.000 1.902 69 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 69 A C 2.697 180.224 177.584 -0.096 0.000 1.181 69 A CA 1.833 53.850 52.037 -0.032 0.000 0.623 69 A CB -0.816 18.160 19.000 -0.039 0.000 0.818 69 A HN 0.436 nan 8.150 nan 0.000 0.443 70 A N -0.219 122.465 122.820 -0.225 0.000 1.969 70 A HA -0.132 4.186 4.320 -0.002 0.000 0.218 70 A C 1.783 179.315 177.584 -0.086 0.000 1.169 70 A CA 1.383 53.286 52.037 -0.224 0.000 0.635 70 A CB -0.516 18.243 19.000 -0.402 0.000 0.810 70 A HN 0.576 nan 8.150 nan 0.000 0.445 71 N N 0.411 119.079 118.700 -0.054 0.000 2.461 71 N HA -0.066 4.673 4.740 -0.002 0.000 0.188 71 N C 1.550 177.069 175.510 0.015 0.000 1.134 71 N CA 0.918 53.966 53.050 -0.003 0.000 0.878 71 N CB 0.027 38.525 38.487 0.018 0.000 0.972 71 N HN 0.648 nan 8.380 nan 0.000 0.456 72 S N 0.825 116.531 115.700 0.010 0.000 2.507 72 S HA -0.081 4.388 4.470 -0.002 0.000 0.235 72 S C 0.669 175.281 174.600 0.021 0.000 0.988 72 S CA 0.552 58.762 58.200 0.018 0.000 0.944 72 S CB 0.102 63.314 63.200 0.019 0.000 0.762 72 S HN 0.156 nan 8.310 nan 0.000 0.526 73 E N -0.692 119.519 120.200 0.019 0.000 3.799 73 E HA -0.168 4.181 4.350 -0.002 0.000 0.320 73 E C -0.395 176.232 176.600 0.045 0.000 0.760 73 E CA 1.340 57.757 56.400 0.028 0.000 1.153 73 E CB -1.888 27.828 29.700 0.027 0.000 1.589 73 E HN 0.733 nan 8.360 nan 0.000 0.448 74 Q N 0.300 120.131 119.800 0.052 0.000 2.260 74 Q HA 0.246 4.585 4.340 -0.002 0.000 0.238 74 Q C 0.568 176.644 176.000 0.125 0.000 0.948 74 Q CA -0.257 55.595 55.803 0.082 0.000 0.895 74 Q CB 0.815 29.598 28.738 0.074 0.000 1.218 74 Q HN 0.354 nan 8.270 nan 0.000 0.470 75 H N 1.651 120.746 119.070 0.041 0.000 2.955 75 H HA 0.287 4.842 4.556 -0.002 0.000 0.290 75 H C -0.726 174.642 175.328 0.066 0.000 1.047 75 H CA -0.455 55.622 56.048 0.049 0.000 1.484 75 H CB 0.077 29.870 29.762 0.051 0.000 1.501 75 H HN 0.412 nan 8.280 nan 0.000 0.521 76 I N 3.273 123.821 120.570 -0.036 0.000 2.769 76 I HA 0.500 4.669 4.170 -0.002 0.000 0.298 76 I C -1.434 174.672 176.117 -0.018 0.000 1.128 76 I CA -0.763 60.489 61.300 -0.080 0.000 1.031 76 I CB 1.707 39.700 38.000 -0.013 0.000 1.235 76 I HN 0.268 nan 8.210 nan 0.000 0.423 80 G N 0.456 109.335 108.800 0.132 0.000 2.550 80 G HA2 0.548 4.507 3.960 -0.002 0.000 0.293 80 G HA3 0.548 4.507 3.960 -0.002 0.000 0.293 80 G C -1.741 173.222 174.900 0.105 0.000 1.402 80 G CA -0.423 44.633 45.100 -0.074 0.000 0.784 80 G HN 0.299 nan 8.290 nan 0.000 0.482 81 T N 0.970 115.524 114.554 -0.000 0.000 2.847 81 T HA 0.529 4.878 4.350 -0.002 0.000 0.291 81 T C -0.858 173.972 174.700 0.217 0.000 0.998 81 T CA -0.136 62.075 62.100 0.185 0.000 0.967 81 T CB 0.705 69.671 68.868 0.162 0.000 0.954 81 T HN 0.303 nan 8.240 nan 0.000 0.441 82 F N 1.950 122.125 119.950 0.375 0.000 2.399 82 F HA 0.579 5.105 4.527 -0.002 0.000 0.342 82 F C 1.135 177.135 175.800 0.333 0.000 1.106 82 F CA -0.185 57.919 58.000 0.172 0.000 1.196 82 F CB 1.160 39.945 39.000 -0.358 0.000 1.163 82 F HN 0.419 nan 8.300 nan 0.000 0.547 83 S N 4.113 120.134 115.700 0.534 0.000 2.536 83 S HA 0.765 5.234 4.470 -0.002 0.000 0.271 83 S C -1.396 173.549 174.600 0.575 0.000 1.134 83 S CA -0.582 57.950 58.200 0.553 0.000 0.897 83 S CB 1.096 64.523 63.200 0.379 0.000 1.094 83 S HN 0.644 nan 8.310 nan 0.000 0.473 84 I N 2.926 123.821 120.570 0.542 0.000 2.827 84 I HA 0.609 4.778 4.170 -0.002 0.000 0.298 84 I C 0.638 176.905 176.117 0.249 0.000 1.235 84 I CA 0.378 61.899 61.300 0.368 0.000 1.021 84 I CB 1.776 40.019 38.000 0.405 0.000 1.259 84 I HN 1.065 nan 8.210 nan 0.000 0.427 85 G N 4.194 113.064 108.800 0.116 0.000 2.143 85 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.249 85 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.249 85 G C 0.352 175.140 174.900 -0.187 0.000 0.981 85 G CA 0.132 45.248 45.100 0.026 0.000 0.665 85 G HN 0.945 nan 8.290 nan 0.000 0.528 86 C N 1.880 120.932 119.300 -0.413 0.000 2.634 86 C HA 0.506 4.965 4.460 -0.002 0.000 0.418 86 C C -0.946 173.831 174.990 -0.354 0.000 1.373 86 C CA -1.368 57.128 59.018 -0.870 0.000 1.756 86 C CB -0.207 27.154 27.740 -0.632 0.000 2.589 86 C HN 0.418 nan 8.230 nan 0.000 0.602 87 P HA 0.197 nan 4.420 nan 0.000 0.258 87 P C 0.812 178.058 177.300 -0.089 0.000 1.172 87 P CA 2.311 65.345 63.100 -0.110 0.000 0.762 87 P CB -0.003 31.664 31.700 -0.055 0.000 0.764 88 G N 2.360 111.122 108.800 -0.064 0.000 2.179 88 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 88 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 88 G C 0.243 175.109 174.900 -0.056 0.000 0.977 88 G CA 0.005 45.075 45.100 -0.049 0.000 0.641 88 G HN 0.625 nan 8.290 nan 0.000 0.533 89 D N 2.025 122.383 120.400 -0.070 0.000 2.629 89 D HA 0.348 4.986 4.640 -0.002 0.000 0.228 89 D C 1.565 177.828 176.300 -0.062 0.000 1.127 89 D CA 1.220 55.180 54.000 -0.067 0.000 0.855 89 D CB 0.452 41.214 40.800 -0.064 0.000 1.180 89 D HN 0.582 nan 8.370 nan 0.000 0.484 90 T N 1.301 115.809 114.554 -0.077 0.000 2.926 90 T HA 0.055 4.404 4.350 -0.002 0.000 0.307 90 T C 1.068 175.716 174.700 -0.088 0.000 1.059 90 T CA -0.375 61.673 62.100 -0.087 0.000 1.122 90 T CB 0.819 69.615 68.868 -0.120 0.000 0.972 90 T HN 0.466 nan 8.240 nan 0.000 0.545 91 Q N 1.140 120.896 119.800 -0.073 0.000 2.432 91 Q HA 0.156 4.495 4.340 -0.002 0.000 0.205 91 Q C 1.365 177.310 176.000 -0.092 0.000 0.945 91 Q CA 0.268 56.033 55.803 -0.062 0.000 0.924 91 Q CB 0.033 28.750 28.738 -0.035 0.000 1.016 91 Q HN 0.885 nan 8.270 nan 0.000 0.503 92 G N 0.671 109.390 108.800 -0.135 0.000 2.510 92 G HA2 0.131 4.090 3.960 -0.002 0.000 0.280 92 G HA3 0.131 4.090 3.960 -0.002 0.000 0.280 92 G C -0.475 174.195 174.900 -0.384 0.000 1.386 92 G CA -0.432 44.552 45.100 -0.194 0.000 1.047 92 G HN 0.184 nan 8.290 nan 0.000 0.527 93 D N -0.318 119.719 120.400 -0.606 0.000 2.689 93 D HA -0.137 4.502 4.640 -0.002 0.000 0.237 93 D C 0.713 176.358 176.300 -1.091 0.000 1.148 93 D CA 1.571 54.705 54.000 -1.443 0.000 0.656 93 D CB -1.579 38.212 40.800 -1.682 0.000 1.050 93 D HN 0.774 nan 8.370 nan 0.000 0.426 94 T N -3.456 110.786 114.554 -0.520 0.000 2.754 94 T HA 0.670 5.019 4.350 -0.002 0.000 0.296 94 T C -0.441 174.234 174.700 -0.042 0.000 1.205 94 T CA -0.997 60.964 62.100 -0.231 0.000 1.009 94 T CB 1.665 70.484 68.868 -0.081 0.000 1.368 94 T HN 0.075 nan 8.240 nan 0.000 0.509 95 Y N 0.205 120.580 120.300 0.126 0.000 2.393 95 Y HA 0.582 5.130 4.550 -0.002 0.000 0.341 95 Y C 0.309 176.255 175.900 0.076 0.000 0.988 95 Y CA -1.624 56.534 58.100 0.097 0.000 1.078 95 Y CB 1.283 39.798 38.460 0.093 0.000 1.203 95 Y HN 0.440 nan 8.280 nan 0.000 0.453 101 K N 2.016 122.510 120.400 0.157 0.000 2.295 101 K HA 0.334 4.653 4.320 -0.002 0.000 0.270 101 K C -0.149 176.553 176.600 0.170 0.000 1.011 101 K CA -0.184 56.174 56.287 0.118 0.000 0.953 101 K CB 0.998 33.553 32.500 0.091 0.000 0.956 101 K HN -0.042 nan 8.250 nan 0.000 0.477 102 R N 2.532 123.095 120.500 0.105 0.000 2.351 102 R HA 0.003 4.342 4.340 -0.002 0.000 0.321 102 R C 1.353 177.720 176.300 0.113 0.000 1.182 102 R CA -0.023 56.148 56.100 0.120 0.000 1.011 102 R CB 0.162 30.501 30.300 0.066 0.000 1.048 102 R HN 0.679 nan 8.270 nan 0.000 0.490 103 V N 0.197 120.195 119.914 0.139 0.000 2.720 103 V HA -0.183 3.936 4.120 -0.002 0.000 0.256 103 V C 1.188 177.325 176.094 0.071 0.000 1.082 103 V CA 1.364 63.719 62.300 0.092 0.000 1.101 103 V CB -0.303 31.564 31.823 0.072 0.000 0.693 103 V HN 0.599 nan 8.190 nan 0.000 0.479 104 N N 0.282 119.025 118.700 0.070 0.000 2.373 104 N HA -0.023 4.716 4.740 -0.002 0.000 0.181 104 N C 1.749 177.289 175.510 0.050 0.000 1.082 104 N CA 0.852 53.937 53.050 0.058 0.000 0.885 104 N CB 0.203 38.714 38.487 0.040 0.000 0.977 104 N HN 0.721 nan 8.380 nan 0.000 0.462 105 E N 1.551 121.783 120.200 0.053 0.000 2.070 105 E HA -0.248 4.101 4.350 -0.002 0.000 0.197 105 E C 1.059 177.694 176.600 0.057 0.000 1.004 105 E CA 1.576 58.010 56.400 0.058 0.000 0.805 105 E CB 0.078 29.808 29.700 0.051 0.000 0.744 105 E HN 0.265 nan 8.360 nan 0.000 0.451 106 D N -0.811 119.618 120.400 0.047 0.000 2.137 106 D HA -0.027 4.612 4.640 -0.002 0.000 0.202 106 D C 1.880 178.206 176.300 0.044 0.000 0.970 106 D CA 1.344 55.367 54.000 0.038 0.000 0.837 106 D CB -0.079 40.741 40.800 0.033 0.000 0.981 106 D HN 0.236 nan 8.370 nan 0.000 0.475 107 A N 0.163 123.016 122.820 0.054 0.000 1.978 107 A HA -0.100 4.218 4.320 -0.002 0.000 0.220 107 A C 2.136 179.763 177.584 0.071 0.000 1.170 107 A CA 1.835 53.913 52.037 0.068 0.000 0.636 107 A CB -0.690 18.364 19.000 0.090 0.000 0.810 107 A HN 0.413 nan 8.150 nan 0.000 0.448 108 V N -1.822 118.125 119.914 0.055 0.000 3.542 108 V HA 0.134 4.253 4.120 -0.002 0.000 0.296 108 V C 1.768 177.936 176.094 0.123 0.000 1.364 108 V CA 0.605 62.928 62.300 0.038 0.000 1.118 108 V CB -0.780 30.997 31.823 -0.077 0.000 0.972 108 V HN 0.675 nan 8.190 nan 0.000 0.430 109 R N 1.492 122.040 120.500 0.080 0.000 2.152 109 R HA 0.020 4.358 4.340 -0.002 0.000 0.232 109 R C 1.827 178.108 176.300 -0.032 0.000 1.117 109 R CA 1.924 58.033 56.100 0.015 0.000 0.981 109 R CB -0.742 29.552 30.300 -0.011 0.000 0.870 109 R HN 0.499 nan 8.270 nan 0.000 0.451 110 G N 1.296 110.108 108.800 0.019 0.000 2.939 110 G HA2 0.182 4.140 3.960 -0.002 0.000 0.210 110 G HA3 0.182 4.140 3.960 -0.002 0.000 0.210 110 G C 0.523 175.454 174.900 0.051 0.000 1.160 110 G CA -0.409 44.701 45.100 0.017 0.000 0.770 110 G HN 0.061 nan 8.290 nan 0.000 0.543 111 L N 0.740 122.021 121.223 0.096 0.000 2.395 111 L HA 0.466 4.805 4.340 -0.002 0.000 0.269 111 L C 0.159 177.137 176.870 0.180 0.000 1.133 111 L CA -0.254 54.644 54.840 0.097 0.000 0.812 111 L CB 1.268 43.341 42.059 0.023 0.000 1.125 111 L HN -0.091 nan 8.230 nan 0.000 0.452 112 K N 1.844 122.314 120.400 0.117 0.000 2.443 112 K HA 0.890 5.209 4.320 -0.002 0.000 0.251 112 K C -1.417 175.242 176.600 0.098 0.000 0.972 112 K CA -0.888 55.486 56.287 0.145 0.000 0.833 112 K CB 2.694 35.260 32.500 0.111 0.000 1.317 112 K HN 0.660 nan 8.250 nan 0.000 0.441 113 A N 1.540 124.439 122.820 0.132 0.000 2.547 113 A HA 0.229 4.548 4.320 -0.002 0.000 0.300 113 A C -1.047 176.660 177.584 0.206 0.000 1.061 113 A CA -0.914 51.202 52.037 0.131 0.000 0.808 113 A CB 0.655 19.702 19.000 0.079 0.000 1.304 113 A HN 0.781 nan 8.150 nan 0.000 0.393 114 E N 1.354 121.654 120.200 0.167 0.000 2.452 114 E HA 0.409 4.758 4.350 -0.002 0.000 0.261 114 E C 0.293 177.057 176.600 0.273 0.000 0.987 114 E CA 0.241 56.742 56.400 0.170 0.000 0.926 114 E CB 0.909 30.681 29.700 0.121 0.000 0.934 114 E HN 1.274 nan 8.360 nan 0.000 0.452 115 A N 4.550 127.485 122.820 0.192 0.000 3.129 115 A HA 0.301 4.620 4.320 -0.002 0.000 0.282 115 A C -2.397 175.199 177.584 0.020 0.000 0.948 115 A CA -1.385 50.724 52.037 0.119 0.000 1.027 115 A CB 0.199 19.178 19.000 -0.034 0.000 1.123 115 A HN 0.571 nan 8.150 nan 0.000 0.485 116 P HA 0.177 nan 4.420 nan 0.000 0.265 116 P C -0.235 177.079 177.300 0.023 0.000 1.193 116 P CA 0.403 63.523 63.100 0.033 0.000 0.765 116 P CB 0.782 32.516 31.700 0.056 0.000 0.823 117 C N 3.783 123.085 119.300 0.003 0.000 2.782 117 C HA 0.361 4.820 4.460 -0.002 0.000 0.328 117 C C -0.908 174.138 174.990 0.093 0.000 1.145 117 C CA -0.308 58.717 59.018 0.012 0.000 1.358 117 C CB 1.383 29.064 27.740 -0.099 0.000 1.841 117 C HN 0.588 nan 8.230 nan 0.000 0.477 118 Q N 3.713 123.592 119.800 0.132 0.000 2.307 118 Q HA 0.704 5.043 4.340 -0.002 0.000 0.262 118 Q C -0.905 175.259 176.000 0.274 0.000 0.961 118 Q CA -0.219 55.693 55.803 0.181 0.000 0.882 118 Q CB 1.909 30.721 28.738 0.123 0.000 1.264 118 Q HN 0.716 nan 8.270 nan 0.000 0.446 119 F N -0.290 119.683 119.950 0.039 0.000 2.613 119 F HA 0.940 5.466 4.527 -0.001 0.000 0.314 119 F C -1.514 174.301 175.800 0.024 0.000 1.075 119 F CA -1.225 56.803 58.000 0.047 0.000 0.945 119 F CB 1.506 40.528 39.000 0.036 0.000 1.310 119 F HN 0.477 nan 8.300 nan 0.000 0.467 120 A N 3.354 126.097 122.820 -0.128 0.000 2.427 120 A HA 0.686 5.004 4.320 -0.002 0.000 0.298 120 A C -2.291 175.012 177.584 -0.468 0.000 1.036 120 A CA -0.652 51.144 52.037 -0.403 0.000 0.701 120 A CB 1.603 20.414 19.000 -0.316 0.000 1.250 120 A HN 0.988 nan 8.150 nan 0.000 0.412 121 L N 2.025 122.954 121.223 -0.489 0.000 2.295 121 L HA 0.696 5.035 4.340 -0.002 0.000 0.285 121 L C -1.456 175.173 176.870 -0.401 0.000 1.035 121 L CA -0.148 54.526 54.840 -0.276 0.000 0.806 121 L CB 0.718 42.741 42.059 -0.059 0.000 1.214 121 L HN 0.599 nan 8.230 nan 0.000 0.426 122 Y N 5.831 126.191 120.300 0.099 0.000 2.787 122 Y HA 0.433 4.983 4.550 -0.001 0.000 0.352 122 Y C -2.179 173.705 175.900 -0.027 0.000 1.027 122 Y CA -2.124 55.997 58.100 0.034 0.000 1.219 122 Y CB 0.549 39.013 38.460 0.006 0.000 1.110 122 Y HN 0.576 nan 8.280 nan 0.000 0.614 126 E N 0.816 121.010 120.200 -0.010 0.000 2.373 126 E HA 0.540 4.889 4.350 -0.002 0.000 0.251 126 E C -2.187 174.495 176.600 0.137 0.000 0.923 126 E CA -1.783 54.649 56.400 0.054 0.000 0.798 126 E CB 1.433 31.172 29.700 0.066 0.000 1.303 126 E HN 0.088 nan 8.360 nan 0.000 0.412 127 P HA -0.066 nan 4.420 nan 0.000 0.219 127 P C 0.272 177.667 177.300 0.159 0.000 1.146 127 P CA 0.807 63.993 63.100 0.143 0.000 0.808 127 P CB 0.366 32.112 31.700 0.076 0.000 0.779 128 D N -1.326 119.146 120.400 0.120 0.000 2.434 128 D HA 0.021 4.660 4.640 -0.002 0.000 0.232 128 D C 0.441 176.785 176.300 0.074 0.000 1.166 128 D CA -0.396 53.643 54.000 0.066 0.000 0.830 128 D CB -0.251 40.569 40.800 0.032 0.000 0.960 128 D HN 0.228 nan 8.370 nan 0.000 0.497 132 L N 1.267 122.471 121.223 -0.032 0.000 2.083 132 L HA 0.171 4.510 4.340 -0.002 0.000 0.209 132 L C 1.827 178.683 176.870 -0.023 0.000 1.083 132 L CA 0.821 55.653 54.840 -0.014 0.000 0.752 132 L CB -0.653 41.417 42.059 0.018 0.000 0.899 132 L HN 0.218 nan 8.230 nan 0.000 0.433 136 A N 1.003 123.814 122.820 -0.015 0.000 1.898 136 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 136 A C 2.120 179.738 177.584 0.057 0.000 1.181 136 A CA 1.584 53.654 52.037 0.056 0.000 0.620 136 A CB -0.526 18.539 19.000 0.109 0.000 0.819 136 A HN 0.128 nan 8.150 nan 0.000 0.442 137 V N 0.734 120.620 119.914 -0.047 0.000 2.343 137 V HA -0.257 3.862 4.120 -0.002 0.000 0.247 137 V C 2.203 178.135 176.094 -0.269 0.000 1.051 137 V CA 2.312 64.486 62.300 -0.210 0.000 1.036 137 V CB -0.812 30.794 31.823 -0.361 0.000 0.654 137 V HN 0.505 nan 8.190 nan 0.000 0.451 138 D N 0.044 120.333 120.400 -0.185 0.000 2.104 138 D HA -0.159 4.480 4.640 -0.002 0.000 0.194 138 D C 2.068 178.311 176.300 -0.095 0.000 0.994 138 D CA 1.515 55.426 54.000 -0.148 0.000 0.830 138 D CB -0.227 40.510 40.800 -0.105 0.000 0.959 138 D HN 0.410 nan 8.370 nan 0.000 0.452 139 I N 1.271 121.806 120.570 -0.057 0.000 2.163 139 I HA -0.284 3.885 4.170 -0.002 0.000 0.243 139 I C 2.516 178.622 176.117 -0.019 0.000 1.085 139 I CA 1.248 62.527 61.300 -0.035 0.000 1.347 139 I CB -0.223 37.762 38.000 -0.025 0.000 1.044 139 I HN -0.073 nan 8.210 nan 0.000 0.408 140 A N 0.517 123.346 122.820 0.014 0.000 1.972 140 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 140 A C 2.299 179.935 177.584 0.086 0.000 1.169 140 A CA 1.607 53.690 52.037 0.076 0.000 0.635 140 A CB -0.400 18.740 19.000 0.233 0.000 0.810 140 A HN 0.352 nan 8.150 nan 0.000 0.446 141 K N -0.378 120.022 120.400 0.001 0.000 2.031 141 K HA 0.041 4.360 4.320 -0.002 0.000 0.205 141 K C 2.331 178.935 176.600 0.008 0.000 1.049 141 K CA 0.963 57.256 56.287 0.011 0.000 0.939 141 K CB -0.326 32.109 32.500 -0.107 0.000 0.717 141 K HN 0.399 nan 8.250 nan 0.000 0.438 142 A N 1.635 124.443 122.820 -0.021 0.000 1.948 142 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 142 A C 1.815 179.395 177.584 -0.007 0.000 1.177 142 A CA 1.496 53.522 52.037 -0.018 0.000 0.636 142 A CB -0.362 18.621 19.000 -0.029 0.000 0.815 142 A HN 0.348 nan 8.150 nan 0.000 0.449 143 Q N -1.938 117.861 119.800 -0.002 0.000 2.360 143 Q HA 0.277 4.616 4.340 -0.002 0.000 0.202 143 Q C 1.022 177.031 176.000 0.015 0.000 0.915 143 Q CA 0.331 56.134 55.803 -0.001 0.000 0.943 143 Q CB 0.303 29.032 28.738 -0.015 0.000 1.064 143 Q HN 0.896 nan 8.270 nan 0.000 0.511 144 G N 1.589 110.410 108.800 0.034 0.000 2.143 144 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.248 144 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.248 144 G C 0.813 175.746 174.900 0.055 0.000 0.991 144 G CA 0.871 45.999 45.100 0.046 0.000 0.689 144 G HN 0.462 nan 8.290 nan 0.000 0.522 145 T N -2.820 111.773 114.554 0.066 0.000 3.014 145 T HA 0.440 4.789 4.350 -0.002 0.000 0.250 145 T C 0.978 175.737 174.700 0.099 0.000 1.060 145 T CA 0.279 62.409 62.100 0.050 0.000 1.040 145 T CB 0.287 69.155 68.868 -0.000 0.000 0.971 145 T HN 0.701 nan 8.240 nan 0.000 0.497 146 F N 2.194 122.150 119.950 0.009 0.000 2.572 146 F HA 0.369 4.894 4.527 -0.003 0.000 0.370 146 F C 0.955 176.769 175.800 0.024 0.000 1.103 146 F CA -0.339 57.682 58.000 0.035 0.000 1.286 146 F CB 0.912 39.934 39.000 0.037 0.000 1.105 146 F HN -0.182 nan 8.300 nan 0.000 0.583 147 V N 3.567 123.068 119.914 -0.687 0.000 2.840 147 V HA 0.144 4.263 4.120 -0.002 0.000 0.234 147 V C -0.292 175.299 176.094 -0.838 0.000 1.159 147 V CA 1.021 63.003 62.300 -0.530 0.000 1.194 147 V CB 0.045 31.695 31.823 -0.288 0.000 0.971 147 V HN 0.839 nan 8.190 nan 0.000 0.494 148 Q N -0.839 118.263 119.800 -1.164 0.000 2.647 148 Q HA 0.506 4.845 4.340 -0.002 0.000 0.283 148 Q C -0.606 175.148 176.000 -0.410 0.000 0.943 148 Q CA -0.468 54.933 55.803 -0.671 0.000 0.813 148 Q CB 1.296 29.870 28.738 -0.273 0.000 1.477 148 Q HN 0.264 nan 8.270 nan 0.000 0.393 149 G N 0.521 109.315 108.800 -0.010 0.000 2.415 149 G HA2 0.536 4.495 3.960 -0.002 0.000 0.269 149 G HA3 0.536 4.495 3.960 -0.002 0.000 0.269 149 G C -0.042 174.800 174.900 -0.097 0.000 1.209 149 G CA 0.075 45.183 45.100 0.014 0.000 0.835 149 G HN 1.001 nan 8.290 nan 0.000 0.534 150 V N -0.648 119.196 119.914 -0.116 0.000 3.155 150 V HA 0.553 4.672 4.120 -0.002 0.000 0.313 150 V C -0.118 175.837 176.094 -0.232 0.000 1.162 150 V CA -1.543 60.653 62.300 -0.173 0.000 1.048 150 V CB 1.502 33.272 31.823 -0.089 0.000 1.092 150 V HN 0.721 nan 8.190 nan 0.000 0.447 151 H N 1.382 120.304 119.070 -0.246 0.000 3.107 151 H HA 0.195 4.750 4.556 -0.002 0.000 0.301 151 H C -0.082 174.953 175.328 -0.488 0.000 0.981 151 H CA 1.993 57.692 56.048 -0.583 0.000 1.443 151 H CB -0.395 28.867 29.762 -0.834 0.000 1.479 151 H HN 0.910 nan 8.280 nan 0.000 0.564 152 Y N -1.472 118.907 120.300 0.132 0.000 4.929 152 Y HA -0.249 4.300 4.550 -0.002 0.000 0.252 152 Y C 0.636 176.558 175.900 0.037 0.000 0.950 152 Y CA 0.353 58.514 58.100 0.101 0.000 1.935 152 Y CB -1.618 36.917 38.460 0.125 0.000 1.440 152 Y HN 0.810 nan 8.280 nan 0.000 0.567 153 A N -0.565 122.288 122.820 0.055 0.000 2.586 153 A HA 0.780 5.099 4.320 -0.002 0.000 0.291 153 A C -0.707 176.815 177.584 -0.102 0.000 1.062 153 A CA -0.207 51.803 52.037 -0.045 0.000 0.666 153 A CB 1.036 20.053 19.000 0.028 0.000 1.281 153 A HN 0.123 nan 8.150 nan 0.000 0.421 154 S N 0.297 115.869 115.700 -0.214 0.000 2.549 154 S HA 0.580 5.049 4.470 -0.002 0.000 0.297 154 S C -0.636 174.005 174.600 0.067 0.000 1.115 154 S CA -0.522 57.631 58.200 -0.079 0.000 1.059 154 S CB 1.225 64.356 63.200 -0.115 0.000 1.046 154 S HN 0.585 nan 8.310 nan 0.000 0.506 155 E N 1.625 121.826 120.200 0.003 0.000 2.179 155 E HA 0.537 4.886 4.350 -0.002 0.000 0.275 155 E C -1.004 175.575 176.600 -0.034 0.000 0.945 155 E CA -0.506 55.891 56.400 -0.006 0.000 0.792 155 E CB 1.366 31.005 29.700 -0.101 0.000 1.125 155 E HN 0.380 nan 8.360 nan 0.000 0.397 156 L N 1.621 122.864 121.223 0.033 0.000 2.323 156 L HA 0.615 4.954 4.340 -0.002 0.000 0.265 156 L C -0.465 176.381 176.870 -0.040 0.000 1.012 156 L CA -0.936 53.896 54.840 -0.012 0.000 0.820 156 L CB 1.844 43.867 42.059 -0.060 0.000 1.334 156 L HN 0.492 nan 8.230 nan 0.000 0.427 157 D N -0.643 119.735 120.400 -0.037 0.000 2.599 157 D HA 0.760 5.399 4.640 -0.002 0.000 0.252 157 D C -0.639 175.657 176.300 -0.006 0.000 1.232 157 D CA 0.514 54.502 54.000 -0.020 0.000 0.819 157 D CB 2.761 43.551 40.800 -0.017 0.000 1.401 157 D HN 0.795 nan 8.370 nan 0.000 0.429 158 G N 0.976 109.784 108.800 0.014 0.000 2.346 158 G HA2 0.223 4.182 3.960 -0.002 0.000 0.294 158 G HA3 0.223 4.182 3.960 -0.002 0.000 0.294 158 G C -1.328 173.609 174.900 0.061 0.000 1.294 158 G CA -0.417 44.702 45.100 0.032 0.000 0.962 158 G HN 0.593 nan 8.290 nan 0.000 0.508 159 D N -0.051 120.399 120.400 0.082 0.000 2.362 159 D HA 0.574 5.213 4.640 -0.002 0.000 0.242 159 D C 1.664 178.053 176.300 0.149 0.000 1.132 159 D CA 0.978 55.056 54.000 0.130 0.000 0.907 159 D CB 1.329 42.218 40.800 0.148 0.000 1.195 159 D HN 0.993 nan 8.370 nan 0.000 0.429 160 A N 3.160 126.099 122.820 0.198 0.000 1.948 160 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 160 A C 1.953 179.654 177.584 0.194 0.000 1.177 160 A CA 1.509 53.682 52.037 0.228 0.000 0.636 160 A CB -0.857 18.330 19.000 0.312 0.000 0.815 160 A HN 0.796 nan 8.150 nan 0.000 0.449 161 H N -0.173 118.979 119.070 0.137 0.000 2.353 161 H HA -0.113 4.444 4.556 0.001 0.000 0.300 161 H C 1.466 176.838 175.328 0.074 0.000 1.090 161 H CA 1.618 57.720 56.048 0.090 0.000 1.327 161 H CB -0.140 29.646 29.762 0.040 0.000 1.383 161 H HN 0.521 nan 8.280 nan 0.000 0.508 162 D N 0.435 120.937 120.400 0.170 0.000 2.117 162 D HA -0.094 4.545 4.640 -0.002 0.000 0.198 162 D C 2.401 178.707 176.300 0.011 0.000 0.982 162 D CA 0.590 54.634 54.000 0.073 0.000 0.828 162 D CB -0.135 40.697 40.800 0.054 0.000 0.967 162 D HN 0.126 nan 8.370 nan 0.000 0.464 163 V N 0.752 120.660 119.914 -0.010 0.000 2.307 163 V HA -0.212 3.907 4.120 -0.002 0.000 0.245 163 V C 2.228 178.179 176.094 -0.239 0.000 1.045 163 V CA 1.288 63.493 62.300 -0.158 0.000 1.024 163 V CB -0.630 31.063 31.823 -0.217 0.000 0.651 163 V HN 0.051 nan 8.190 nan 0.000 0.449 164 F N 0.298 120.162 119.950 -0.143 0.000 2.216 164 F HA -0.167 4.358 4.527 -0.003 0.000 0.300 164 F C 2.796 178.502 175.800 -0.155 0.000 1.085 164 F CA 1.702 59.625 58.000 -0.128 0.000 1.326 164 F CB -0.545 38.398 39.000 -0.096 0.000 1.027 164 F HN 0.107 nan 8.300 nan 0.000 0.497 165 S N -0.649 115.066 115.700 0.025 0.000 2.356 165 S HA -0.186 4.283 4.470 -0.002 0.000 0.223 165 S C 2.181 176.692 174.600 -0.147 0.000 1.032 165 S CA 2.069 60.232 58.200 -0.062 0.000 1.005 165 S CB -0.536 62.654 63.200 -0.015 0.000 0.867 165 S HN 0.358 nan 8.310 nan 0.000 0.449 166 T N 2.802 117.264 114.554 -0.153 0.000 2.708 166 T HA -0.002 4.347 4.350 -0.002 0.000 0.266 166 T C 1.735 176.270 174.700 -0.276 0.000 1.037 166 T CA 1.566 63.552 62.100 -0.190 0.000 1.146 166 T CB -0.429 68.323 68.868 -0.195 0.000 0.865 166 T HN 0.325 nan 8.240 nan 0.000 0.435 167 L N 0.580 121.592 121.223 -0.352 0.000 2.046 167 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 167 L C 2.774 179.409 176.870 -0.393 0.000 1.077 167 L CA 1.486 56.099 54.840 -0.378 0.000 0.747 167 L CB -0.485 41.358 42.059 -0.359 0.000 0.896 167 L HN 0.351 nan 8.230 nan 0.000 0.432 168 E N 0.411 120.221 120.200 -0.650 0.000 2.077 168 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 168 E C 2.233 178.536 176.600 -0.496 0.000 0.989 168 E CA 1.147 56.876 56.400 -1.118 0.000 0.800 168 E CB -0.001 28.997 29.700 -1.171 0.000 0.746 168 E HN 0.433 nan 8.360 nan 0.000 0.452 169 A N 0.608 123.243 122.820 -0.309 0.000 1.883 169 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 169 A C 2.426 179.946 177.584 -0.108 0.000 1.186 169 A CA 1.671 53.603 52.037 -0.174 0.000 0.624 169 A CB -0.837 18.084 19.000 -0.133 0.000 0.822 169 A HN 0.238 nan 8.150 nan 0.000 0.444 170 V N -1.405 118.460 119.914 -0.082 0.000 2.287 170 V HA -0.260 3.858 4.120 -0.002 0.000 0.248 170 V C 2.284 178.400 176.094 0.035 0.000 1.053 170 V CA 2.248 64.555 62.300 0.011 0.000 1.027 170 V CB -0.948 30.938 31.823 0.104 0.000 0.646 170 V HN 0.613 nan 8.190 nan 0.000 0.447 171 F N 0.912 120.789 119.950 -0.122 0.000 2.134 171 F HA -0.079 4.447 4.527 -0.002 0.000 0.299 171 F C 1.820 177.580 175.800 -0.067 0.000 1.097 171 F CA 1.199 59.158 58.000 -0.068 0.000 1.264 171 F CB -0.103 38.837 39.000 -0.100 0.000 1.001 171 F HN 0.015 nan 8.300 nan 0.000 0.479 175 E N 0.938 120.990 120.200 -0.247 0.000 2.274 175 E HA -0.085 4.264 4.350 -0.002 0.000 0.194 175 E C 1.514 178.054 176.600 -0.100 0.000 0.996 175 E CA 1.524 57.796 56.400 -0.214 0.000 0.840 175 E CB -0.225 29.287 29.700 -0.313 0.000 0.772 175 E HN 0.529 nan 8.360 nan 0.000 0.491 176 Q N 0.304 120.055 119.800 -0.082 0.000 2.230 176 Q HA -0.047 4.292 4.340 -0.002 0.000 0.202 176 Q C 1.796 177.775 176.000 -0.035 0.000 0.963 176 Q CA 1.325 57.100 55.803 -0.047 0.000 0.866 176 Q CB 0.091 28.803 28.738 -0.042 0.000 0.931 176 Q HN 0.595 nan 8.270 nan 0.000 0.452 177 Q N -0.425 119.351 119.800 -0.039 0.000 2.373 177 Q HA 0.043 4.382 4.340 -0.002 0.000 0.210 177 Q C 0.564 176.557 176.000 -0.012 0.000 0.913 177 Q CA 0.624 56.414 55.803 -0.022 0.000 0.911 177 Q CB 0.986 29.712 28.738 -0.020 0.000 1.040 177 Q HN 0.143 nan 8.270 nan 0.000 0.521 178 T N -1.682 112.861 114.554 -0.018 0.000 2.916 178 T HA 0.238 4.587 4.350 -0.002 0.000 0.305 178 T C 0.035 174.741 174.700 0.010 0.000 1.119 178 T CA -0.792 61.309 62.100 0.001 0.000 1.008 178 T CB 1.369 70.243 68.868 0.011 0.000 1.129 178 T HN -0.150 nan 8.240 nan 0.000 0.480 179 N N 1.552 120.275 118.700 0.038 0.000 2.058 179 N HA -0.034 4.705 4.740 -0.002 0.000 0.191 179 N C 0.424 176.002 175.510 0.114 0.000 1.037 179 N CA 1.173 54.257 53.050 0.057 0.000 0.848 179 N CB -0.427 38.095 38.487 0.058 0.000 1.021 179 N HN 0.827 nan 8.380 nan 0.000 0.422 180 H N -0.039 119.036 119.070 0.008 0.000 2.587 180 H HA 0.450 5.004 4.556 -0.002 0.000 0.325 180 H C -0.671 174.676 175.328 0.032 0.000 1.012 180 H CA -0.697 55.368 56.048 0.029 0.000 1.213 180 H CB 0.601 30.382 29.762 0.033 0.000 1.431 180 H HN 0.053 nan 8.280 nan 0.000 0.492 181 I N 2.338 122.991 120.570 0.139 0.000 2.785 181 I HA 0.606 4.775 4.170 -0.002 0.000 0.302 181 I C -0.626 175.609 176.117 0.197 0.000 1.069 181 I CA -0.753 60.561 61.300 0.024 0.000 1.045 181 I CB 2.540 40.494 38.000 -0.076 0.000 1.236 181 I HN 0.535 nan 8.210 nan 0.000 0.429 185 V N -0.541 119.568 119.914 0.325 0.000 2.925 185 V HA 0.873 4.991 4.120 -0.002 0.000 0.311 185 V C -0.889 175.335 176.094 0.216 0.000 1.104 185 V CA -0.895 61.567 62.300 0.270 0.000 0.954 185 V CB 1.946 33.915 31.823 0.244 0.000 1.022 185 V HN 1.259 nan 8.190 nan 0.000 0.427 186 N N 2.819 121.620 118.700 0.167 0.000 2.581 186 N HA 0.641 5.380 4.740 -0.002 0.000 0.279 186 N C -1.836 173.746 175.510 0.119 0.000 1.124 186 N CA -0.572 52.576 53.050 0.163 0.000 0.833 186 N CB 1.335 39.917 38.487 0.160 0.000 1.338 186 N HN 0.760 nan 8.380 nan 0.000 0.533 187 L N 1.846 123.142 121.223 0.123 0.000 2.333 187 L HA 0.492 4.831 4.340 -0.002 0.000 0.280 187 L C -0.016 177.020 176.870 0.277 0.000 1.004 187 L CA -0.520 54.364 54.840 0.074 0.000 0.820 187 L CB 1.904 43.832 42.059 -0.219 0.000 1.247 187 L HN 0.341 nan 8.230 nan 0.000 0.416 188 S N 2.235 118.104 115.700 0.282 0.000 2.596 188 S HA 0.858 5.327 4.470 -0.002 0.000 0.318 188 S C -0.611 174.203 174.600 0.356 0.000 1.097 188 S CA -0.446 57.951 58.200 0.328 0.000 1.080 188 S CB 1.054 64.418 63.200 0.273 0.000 0.991 188 S HN 0.686 nan 8.310 nan 0.000 0.471 189 A N 4.366 127.394 122.820 0.346 0.000 2.330 189 A HA 0.711 5.030 4.320 -0.002 0.000 0.327 189 A C 0.402 178.137 177.584 0.251 0.000 1.155 189 A CA -0.646 51.529 52.037 0.229 0.000 0.803 189 A CB 0.229 19.235 19.000 0.009 0.000 1.208 189 A HN 1.012 nan 8.150 nan 0.000 0.477 190 N N 0.205 118.991 118.700 0.142 0.000 2.747 190 N HA -0.142 4.597 4.740 -0.002 0.000 0.249 190 N C 0.179 175.679 175.510 -0.016 0.000 1.107 190 N CA 1.311 54.413 53.050 0.088 0.000 0.707 190 N CB -1.599 36.948 38.487 0.101 0.000 1.054 190 N HN 0.844 nan 8.380 nan 0.000 0.555 191 S N 1.169 116.789 115.700 -0.134 0.000 2.537 191 S HA 0.184 4.653 4.470 -0.002 0.000 0.286 191 S C -0.587 173.851 174.600 -0.269 0.000 1.299 191 S CA -0.789 57.108 58.200 -0.505 0.000 1.067 191 S CB 1.018 64.062 63.200 -0.261 0.000 0.864 191 S HN 0.111 nan 8.310 nan 0.000 0.494 192 P HA -0.022 nan 4.420 nan 0.000 0.229 192 P C 1.099 178.351 177.300 -0.081 0.000 1.160 192 P CA 0.731 63.760 63.100 -0.118 0.000 0.777 192 P CB -0.205 31.443 31.700 -0.086 0.000 0.814 193 S N -0.420 115.224 115.700 -0.093 0.000 2.562 193 S HA -0.016 4.452 4.470 -0.002 0.000 0.221 193 S C 0.981 175.559 174.600 -0.038 0.000 0.975 193 S CA -0.596 57.572 58.200 -0.052 0.000 0.918 193 S CB -0.871 62.302 63.200 -0.045 0.000 0.772 193 S HN 0.184 nan 8.310 nan 0.000 0.531 194 R N 1.918 122.392 120.500 -0.043 0.000 2.389 194 R HA 0.384 4.723 4.340 -0.002 0.000 0.295 194 R C -0.587 175.706 176.300 -0.011 0.000 1.075 194 R CA -0.514 55.575 56.100 -0.019 0.000 1.005 194 R CB 0.227 30.521 30.300 -0.009 0.000 0.987 194 R HN -0.134 nan 8.270 nan 0.000 0.452 195 K N 2.932 123.329 120.400 -0.004 0.000 2.349 195 K HA 0.081 4.400 4.320 -0.002 0.000 0.288 195 K C -0.577 176.025 176.600 0.005 0.000 1.058 195 K CA -0.305 55.981 56.287 -0.001 0.000 0.953 195 K CB 0.763 33.263 32.500 -0.000 0.000 0.997 195 K HN 0.653 nan 8.250 nan 0.000 0.477 196 N N 2.206 120.909 118.700 0.006 0.000 2.417 196 N HA 0.173 4.912 4.740 -0.002 0.000 0.300 196 N C -0.276 175.240 175.510 0.009 0.000 1.102 196 N CA -0.732 52.324 53.050 0.010 0.000 0.886 196 N CB 1.055 39.549 38.487 0.012 0.000 1.203 196 N HN 0.462 nan 8.380 nan 0.000 0.496 197 R N 0.000 120.507 120.500 0.011 0.000 2.786 197 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 197 R CA 0.000 56.106 56.100 0.010 0.000 0.921 197 R CB 0.000 30.306 30.300 0.011 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535