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_B DATA FIRST_RESID 9 DATA SEQUENCE RIAGFRFSLY PXTDDFISVI KSALAATDTS KVWTKTDHIS TVLRGSIDHV DATA SEQUENCE FDAAKAIYLH AANSEQHIVX NGTFSIGCPG DTQGDTYXXX XDKRVNEDAV DATA SEQUENCE RGLKAEAPCQ FALYPXNEPD YXGLIXEAVD IAKAQGTFVQ GVHYASELDG DATA SEQUENCE DAHDVFSTLE AVFRXAEQQT NHITXTVNLS ANSP 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 0.000 176.351 176.300 0.086 0.000 0.893 9 R CA 0.000 56.134 56.100 0.056 0.000 0.921 9 R CB 0.000 30.334 30.300 0.057 0.000 0.687 10 I N 1.908 122.523 120.570 0.075 0.000 2.474 10 I HA 0.406 4.576 4.170 -0.001 0.000 0.287 10 I C 0.823 177.031 176.117 0.152 0.000 1.048 10 I CA -0.365 60.991 61.300 0.093 0.000 1.383 10 I CB 1.602 39.623 38.000 0.034 0.000 1.412 10 I HN 0.398 nan 8.210 nan 0.000 0.531 11 A N 4.555 127.497 122.820 0.202 0.000 2.295 11 A HA 0.845 5.165 4.320 -0.001 0.000 0.318 11 A C 0.079 177.807 177.584 0.240 0.000 1.134 11 A CA -0.308 51.902 52.037 0.288 0.000 0.827 11 A CB 1.086 20.291 19.000 0.341 0.000 1.136 11 A HN 0.854 nan 8.150 nan 0.000 0.493 12 G N -0.849 108.115 108.800 0.272 0.000 2.642 12 G HA2 0.615 4.574 3.960 -0.001 0.000 0.293 12 G HA3 0.615 4.574 3.960 -0.001 0.000 0.293 12 G C -1.819 173.245 174.900 0.273 0.000 1.341 12 G CA -0.364 44.880 45.100 0.238 0.000 0.916 12 G HN 0.839 nan 8.290 nan 0.000 0.474 13 F N 0.954 120.890 119.950 -0.023 0.000 2.617 13 F HA 0.604 5.130 4.527 -0.001 0.000 0.325 13 F C -0.277 175.498 175.800 -0.042 0.000 1.179 13 F CA -1.319 56.535 58.000 -0.242 0.000 0.965 13 F CB 1.930 40.607 39.000 -0.538 0.000 1.232 13 F HN 0.456 nan 8.300 nan 0.000 0.461 14 R N 7.237 127.545 120.500 -0.320 0.000 2.229 14 R HA 0.628 4.968 4.340 -0.001 0.000 0.332 14 R C -1.678 174.257 176.300 -0.608 0.000 0.989 14 R CA -0.329 55.560 56.100 -0.351 0.000 0.842 14 R CB 0.610 30.805 30.300 -0.176 0.000 1.119 14 R HN 0.601 nan 8.270 nan 0.000 0.456 15 F N 0.202 119.677 119.950 -0.792 0.000 2.643 15 F HA 0.679 5.206 4.527 -0.001 0.000 0.314 15 F C -1.445 174.090 175.800 -0.441 0.000 1.096 15 F CA -0.954 56.592 58.000 -0.757 0.000 0.953 15 F CB 1.819 40.141 39.000 -1.130 0.000 1.345 15 F HN 0.211 nan 8.300 nan 0.000 0.468 16 S N 1.896 117.359 115.700 -0.396 0.000 2.542 16 S HA 0.690 5.160 4.470 -0.001 0.000 0.293 16 S C -1.261 173.054 174.600 -0.475 0.000 1.089 16 S CA -0.748 57.094 58.200 -0.598 0.000 0.961 16 S CB 1.829 64.637 63.200 -0.653 0.000 1.062 16 S HN 0.710 nan 8.310 nan 0.000 0.483 17 L N 2.777 123.703 121.223 -0.495 0.000 2.313 17 L HA 0.513 4.852 4.340 -0.001 0.000 0.283 17 L C -1.688 174.919 176.870 -0.438 0.000 1.013 17 L CA -0.660 54.022 54.840 -0.263 0.000 0.816 17 L CB 1.042 43.110 42.059 0.015 0.000 1.236 17 L HN 0.748 nan 8.230 nan 0.000 0.419 18 Y N 4.514 124.833 120.300 0.031 0.000 2.464 18 Y HA 0.377 4.927 4.550 -0.001 0.000 0.326 18 Y C -2.205 173.663 175.900 -0.053 0.000 0.969 18 Y CA -2.158 55.923 58.100 -0.031 0.000 1.270 18 Y CB 1.009 39.434 38.460 -0.059 0.000 1.103 18 Y HN 0.458 nan 8.280 nan 0.000 0.491 22 D N 1.475 121.984 120.400 0.181 0.000 2.221 22 D HA -0.015 4.625 4.640 -0.001 0.000 0.204 22 D C 1.140 177.529 176.300 0.149 0.000 0.982 22 D CA 1.062 55.185 54.000 0.205 0.000 0.857 22 D CB 0.112 40.976 40.800 0.106 0.000 0.934 22 D HN 0.621 nan 8.370 nan 0.000 0.475 23 D N -0.692 119.764 120.400 0.093 0.000 2.400 23 D HA -0.035 4.604 4.640 -0.001 0.000 0.243 23 D C 1.328 177.619 176.300 -0.016 0.000 1.184 23 D CA -0.225 53.772 54.000 -0.006 0.000 0.853 23 D CB -0.554 40.254 40.800 0.013 0.000 0.944 23 D HN 0.238 nan 8.370 nan 0.000 0.501 24 F N -0.935 119.023 119.950 0.014 0.000 2.171 24 F HA -0.064 4.462 4.527 -0.001 0.000 0.300 24 F C 1.828 177.631 175.800 0.004 0.000 1.090 24 F CA 0.651 58.659 58.000 0.014 0.000 1.293 24 F CB -0.754 38.261 39.000 0.024 0.000 1.013 24 F HN -0.047 nan 8.300 nan 0.000 0.486 25 I N 0.430 120.589 120.570 -0.686 0.000 2.163 25 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 25 I C 2.886 178.906 176.117 -0.161 0.000 1.085 25 I CA 1.754 62.821 61.300 -0.388 0.000 1.347 25 I CB -0.707 37.007 38.000 -0.476 0.000 1.044 25 I HN 0.410 nan 8.210 nan 0.000 0.408 26 S N 0.285 115.895 115.700 -0.150 0.000 2.368 26 S HA -0.117 4.352 4.470 -0.001 0.000 0.224 26 S C 2.100 176.678 174.600 -0.036 0.000 1.029 26 S CA 1.165 59.316 58.200 -0.081 0.000 0.988 26 S CB -0.210 62.946 63.200 -0.072 0.000 0.838 26 S HN 0.221 nan 8.310 nan 0.000 0.462 27 V N 2.005 121.912 119.914 -0.010 0.000 2.295 27 V HA -0.168 3.951 4.120 -0.001 0.000 0.246 27 V C 2.255 178.366 176.094 0.027 0.000 1.049 27 V CA 2.052 64.364 62.300 0.021 0.000 1.024 27 V CB -0.619 31.237 31.823 0.054 0.000 0.648 27 V HN 0.508 nan 8.190 nan 0.000 0.447 28 I N -0.405 120.187 120.570 0.036 0.000 2.163 28 I HA -0.247 3.922 4.170 -0.001 0.000 0.240 28 I C 2.574 178.700 176.117 0.014 0.000 1.081 28 I CA 1.794 63.116 61.300 0.036 0.000 1.353 28 I CB -0.468 37.555 38.000 0.039 0.000 1.054 28 I HN 0.228 nan 8.210 nan 0.000 0.407 29 K N 0.541 120.935 120.400 -0.010 0.000 2.044 29 K HA -0.248 4.071 4.320 -0.001 0.000 0.210 29 K C 2.391 178.977 176.600 -0.023 0.000 1.049 29 K CA 2.022 58.294 56.287 -0.023 0.000 0.927 29 K CB -0.157 32.319 32.500 -0.040 0.000 0.713 29 K HN 0.161 nan 8.250 nan 0.000 0.443 30 S N -0.255 115.430 115.700 -0.025 0.000 2.356 30 S HA -0.126 4.344 4.470 -0.001 0.000 0.223 30 S C 1.959 176.533 174.600 -0.043 0.000 1.032 30 S CA 1.279 59.455 58.200 -0.039 0.000 1.005 30 S CB -0.319 62.861 63.200 -0.033 0.000 0.867 30 S HN 0.471 nan 8.310 nan 0.000 0.449 31 A N 1.500 124.323 122.820 0.005 0.000 1.902 31 A HA 0.033 4.352 4.320 -0.001 0.000 0.217 31 A C 2.227 179.841 177.584 0.050 0.000 1.181 31 A CA 1.533 53.600 52.037 0.050 0.000 0.623 31 A CB -0.848 18.209 19.000 0.095 0.000 0.818 31 A HN 0.582 nan 8.150 nan 0.000 0.443 32 L N -0.886 120.368 121.223 0.051 0.000 2.046 32 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 32 L C 3.079 179.954 176.870 0.008 0.000 1.077 32 L CA 1.125 55.999 54.840 0.056 0.000 0.747 32 L CB -0.587 41.502 42.059 0.050 0.000 0.896 32 L HN 0.432 nan 8.230 nan 0.000 0.432 33 A N -0.053 122.750 122.820 -0.028 0.000 1.930 33 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 33 A C 2.492 180.020 177.584 -0.094 0.000 1.175 33 A CA 1.528 53.534 52.037 -0.051 0.000 0.627 33 A CB -0.567 18.401 19.000 -0.055 0.000 0.815 33 A HN 0.392 nan 8.150 nan 0.000 0.443 34 A N -0.870 121.841 122.820 -0.182 0.000 1.968 34 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 34 A C 1.413 178.814 177.584 -0.305 0.000 1.169 34 A CA 1.316 53.127 52.037 -0.378 0.000 0.638 34 A CB -0.830 17.697 19.000 -0.789 0.000 0.812 34 A HN 0.356 nan 8.150 nan 0.000 0.446 35 T N 1.510 116.007 114.554 -0.096 0.000 2.919 35 T HA 0.181 4.530 4.350 -0.001 0.000 0.302 35 T C -0.181 174.553 174.700 0.057 0.000 1.031 35 T CA -0.132 62.026 62.100 0.096 0.000 1.127 35 T CB 0.742 69.694 68.868 0.141 0.000 0.952 35 T HN 0.299 nan 8.240 nan 0.000 0.540 36 D N 2.682 123.130 120.400 0.081 0.000 2.383 36 D HA 0.028 4.667 4.640 -0.001 0.000 0.245 36 D C 1.081 177.425 176.300 0.074 0.000 1.263 36 D CA -0.134 53.906 54.000 0.065 0.000 0.936 36 D CB 0.345 41.187 40.800 0.070 0.000 1.053 36 D HN 0.608 nan 8.370 nan 0.000 0.507 37 T N -0.498 114.095 114.554 0.065 0.000 3.223 37 T HA 0.020 4.370 4.350 -0.001 0.000 0.259 37 T C 1.553 176.311 174.700 0.096 0.000 1.015 37 T CA 0.059 62.209 62.100 0.082 0.000 0.908 37 T CB -0.178 68.733 68.868 0.072 0.000 1.054 37 T HN 0.193 nan 8.240 nan 0.000 0.567 38 S N 1.296 117.041 115.700 0.074 0.000 2.481 38 S HA 0.053 4.522 4.470 -0.001 0.000 0.231 38 S C 1.631 176.280 174.600 0.081 0.000 0.996 38 S CA -0.009 58.230 58.200 0.064 0.000 0.942 38 S CB -0.222 62.993 63.200 0.025 0.000 0.768 38 S HN 0.276 nan 8.310 nan 0.000 0.520 39 K N 1.588 122.018 120.400 0.051 0.000 2.358 39 K HA 0.320 4.640 4.320 -0.001 0.000 0.197 39 K C 0.308 176.931 176.600 0.038 0.000 1.025 39 K CA 0.103 56.350 56.287 -0.067 0.000 1.104 39 K CB 0.712 32.998 32.500 -0.356 0.000 0.855 39 K HN 0.553 nan 8.250 nan 0.000 0.531 40 V N -2.726 117.277 119.914 0.150 0.000 2.735 40 V HA 0.495 4.615 4.120 -0.001 0.000 0.310 40 V C -0.884 175.293 176.094 0.138 0.000 1.061 40 V CA -1.519 60.876 62.300 0.158 0.000 0.913 40 V CB 1.925 33.844 31.823 0.160 0.000 1.005 40 V HN 0.207 nan 8.190 nan 0.000 0.428 41 W N 4.246 125.388 121.300 -0.264 0.000 2.266 41 W HA 0.643 5.302 4.660 -0.001 0.000 0.317 41 W C 0.326 176.743 176.519 -0.171 0.000 1.310 41 W CA 0.713 57.734 57.345 -0.540 0.000 1.207 41 W CB 1.162 30.201 29.460 -0.703 0.000 1.199 41 W HN 1.025 nan 8.180 nan 0.000 0.544 42 T N 3.501 117.634 114.554 -0.700 0.000 2.893 42 T HA 0.525 4.875 4.350 -0.001 0.000 0.293 42 T C -1.273 172.859 174.700 -0.946 0.000 1.027 42 T CA -1.170 60.596 62.100 -0.557 0.000 0.988 42 T CB 1.936 70.669 68.868 -0.224 0.000 1.043 42 T HN 0.553 nan 8.240 nan 0.000 0.461 43 K N 1.698 121.711 120.400 -0.644 0.000 2.565 43 K HA 0.526 4.845 4.320 -0.001 0.000 0.249 43 K C -1.297 175.144 176.600 -0.265 0.000 0.958 43 K CA -0.471 55.529 56.287 -0.477 0.000 0.806 43 K CB 2.033 34.270 32.500 -0.438 0.000 1.194 43 K HN 0.787 nan 8.250 nan 0.000 0.434 44 T N 3.105 117.531 114.554 -0.213 0.000 2.823 44 T HA 0.326 4.675 4.350 -0.001 0.000 0.279 44 T C -0.859 173.764 174.700 -0.129 0.000 0.998 44 T CA -0.584 61.404 62.100 -0.186 0.000 0.994 44 T CB 1.223 69.994 68.868 -0.162 0.000 0.960 44 T HN 0.750 nan 8.240 nan 0.000 0.448 45 D N -0.623 119.696 120.400 -0.134 0.000 2.727 45 D HA 0.254 4.893 4.640 -0.001 0.000 0.264 45 D C 0.721 176.979 176.300 -0.071 0.000 1.101 45 D CA -0.765 53.195 54.000 -0.068 0.000 1.122 45 D CB 0.224 40.984 40.800 -0.066 0.000 1.390 45 D HN 0.673 nan 8.370 nan 0.000 0.606 46 H N -1.813 117.219 119.070 -0.064 0.000 2.555 46 H HA 0.348 4.903 4.556 -0.001 0.000 0.269 46 H C 0.975 176.271 175.328 -0.053 0.000 0.988 46 H CA 0.636 56.656 56.048 -0.047 0.000 1.178 46 H CB -0.167 29.582 29.762 -0.023 0.000 1.373 46 H HN 0.293 nan 8.280 nan 0.000 0.588 47 I N -0.238 120.017 120.570 -0.524 0.000 3.300 47 I HA 0.117 4.287 4.170 -0.001 0.000 0.279 47 I C 0.412 176.351 176.117 -0.296 0.000 1.172 47 I CA 0.343 61.413 61.300 -0.383 0.000 1.431 47 I CB 0.532 38.269 38.000 -0.438 0.000 1.240 47 I HN 0.392 nan 8.210 nan 0.000 0.453 48 S N -1.112 114.390 115.700 -0.330 0.000 2.656 48 S HA 0.529 4.998 4.470 -0.001 0.000 0.273 48 S C -0.620 173.709 174.600 -0.451 0.000 1.168 48 S CA -0.634 57.313 58.200 -0.423 0.000 0.817 48 S CB 2.308 65.284 63.200 -0.374 0.000 1.146 48 S HN -0.086 nan 8.310 nan 0.000 0.475 49 T N 0.927 115.075 114.554 -0.676 0.000 2.841 49 T HA 0.682 5.032 4.350 -0.001 0.000 0.283 49 T C -1.182 173.260 174.700 -0.430 0.000 1.000 49 T CA -0.529 61.231 62.100 -0.567 0.000 0.977 49 T CB 1.593 70.046 68.868 -0.692 0.000 0.979 49 T HN 0.837 nan 8.240 nan 0.000 0.446 50 V N 5.266 125.071 119.914 -0.182 0.000 2.513 50 V HA 0.682 4.802 4.120 -0.001 0.000 0.299 50 V C -1.183 174.971 176.094 0.099 0.000 1.035 50 V CA -0.798 61.495 62.300 -0.012 0.000 0.889 50 V CB 1.033 32.895 31.823 0.065 0.000 0.988 50 V HN 0.729 nan 8.190 nan 0.000 0.440 51 L N 7.107 128.450 121.223 0.199 0.000 2.346 51 L HA 0.719 5.058 4.340 -0.001 0.000 0.276 51 L C -0.198 176.831 176.870 0.264 0.000 1.006 51 L CA -0.718 54.263 54.840 0.235 0.000 0.817 51 L CB 1.990 44.203 42.059 0.255 0.000 1.272 51 L HN 0.560 nan 8.230 nan 0.000 0.421 52 R N 1.230 121.901 120.500 0.285 0.000 2.621 52 R HA 0.840 5.179 4.340 -0.001 0.000 0.284 52 R C -0.364 176.035 176.300 0.166 0.000 0.998 52 R CA -0.537 55.689 56.100 0.209 0.000 0.895 52 R CB 2.479 32.862 30.300 0.139 0.000 1.195 52 R HN 0.879 nan 8.270 nan 0.000 0.450 53 G N 0.252 109.145 108.800 0.156 0.000 2.360 53 G HA2 0.080 4.039 3.960 -0.001 0.000 0.276 53 G HA3 0.080 4.039 3.960 -0.001 0.000 0.276 53 G C -1.097 173.922 174.900 0.198 0.000 1.256 53 G CA -0.478 44.719 45.100 0.163 0.000 0.890 53 G HN 0.599 nan 8.290 nan 0.000 0.486 54 S N -0.609 115.242 115.700 0.253 0.000 2.584 54 S HA 0.381 4.851 4.470 -0.001 0.000 0.270 54 S C 1.654 176.395 174.600 0.236 0.000 1.346 54 S CA 0.121 58.464 58.200 0.240 0.000 1.018 54 S CB 0.803 64.166 63.200 0.271 0.000 0.899 54 S HN 0.640 nan 8.310 nan 0.000 0.542 55 I N 1.030 121.736 120.570 0.226 0.000 2.163 55 I HA -0.242 3.927 4.170 -0.001 0.000 0.243 55 I C 1.981 178.240 176.117 0.236 0.000 1.085 55 I CA 1.939 63.411 61.300 0.287 0.000 1.347 55 I CB -0.809 37.354 38.000 0.272 0.000 1.044 55 I HN 0.667 nan 8.210 nan 0.000 0.408 56 D N -0.044 120.401 120.400 0.075 0.000 2.106 56 D HA -0.220 4.419 4.640 -0.001 0.000 0.191 56 D C 2.079 178.344 176.300 -0.059 0.000 0.997 56 D CA 1.718 55.681 54.000 -0.062 0.000 0.834 56 D CB -0.392 40.261 40.800 -0.246 0.000 0.956 56 D HN 0.481 nan 8.370 nan 0.000 0.448 57 H N -0.739 118.405 119.070 0.124 0.000 2.428 57 H HA 0.052 4.608 4.556 -0.001 0.000 0.296 57 H C 2.081 177.472 175.328 0.105 0.000 1.062 57 H CA 0.528 56.641 56.048 0.107 0.000 1.350 57 H CB 0.064 29.891 29.762 0.109 0.000 1.403 57 H HN -0.043 nan 8.280 nan 0.000 0.533 58 V N 0.198 120.245 119.914 0.222 0.000 2.307 58 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 58 V C 1.772 177.869 176.094 0.005 0.000 1.045 58 V CA 1.708 64.085 62.300 0.129 0.000 1.024 58 V CB -0.527 31.375 31.823 0.132 0.000 0.651 58 V HN 0.329 nan 8.190 nan 0.000 0.449 59 F N 0.736 120.678 119.950 -0.013 0.000 2.234 59 F HA -0.159 4.367 4.527 -0.001 0.000 0.299 59 F C 2.235 177.956 175.800 -0.131 0.000 1.087 59 F CA 1.964 59.903 58.000 -0.103 0.000 1.340 59 F CB -0.431 38.454 39.000 -0.192 0.000 1.031 59 F HN 0.294 nan 8.300 nan 0.000 0.500 60 D N -0.002 120.444 120.400 0.075 0.000 2.097 60 D HA -0.182 4.458 4.640 -0.001 0.000 0.195 60 D C 2.221 178.496 176.300 -0.041 0.000 0.989 60 D CA 1.362 55.363 54.000 0.002 0.000 0.827 60 D CB -0.132 40.690 40.800 0.038 0.000 0.966 60 D HN 0.142 nan 8.370 nan 0.000 0.456 61 A N 0.511 123.334 122.820 0.005 0.000 1.898 61 A HA 0.076 4.395 4.320 -0.001 0.000 0.216 61 A C 2.412 179.930 177.584 -0.110 0.000 1.181 61 A CA 2.026 54.060 52.037 -0.005 0.000 0.620 61 A CB -1.170 17.867 19.000 0.063 0.000 0.819 61 A HN 0.362 nan 8.150 nan 0.000 0.442 62 A N -0.142 122.570 122.820 -0.179 0.000 1.877 62 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 62 A C 2.153 179.453 177.584 -0.473 0.000 1.186 62 A CA 2.087 53.950 52.037 -0.291 0.000 0.620 62 A CB -0.491 18.295 19.000 -0.358 0.000 0.822 62 A HN 0.557 nan 8.150 nan 0.000 0.443 63 K N -0.397 119.540 120.400 -0.772 0.000 2.057 63 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 63 K C 2.166 178.440 176.600 -0.545 0.000 1.049 63 K CA 1.233 56.795 56.287 -1.208 0.000 0.931 63 K CB -0.341 31.531 32.500 -1.045 0.000 0.714 63 K HN 0.360 nan 8.250 nan 0.000 0.440 64 A N 1.337 123.960 122.820 -0.328 0.000 1.902 64 A HA -0.147 4.172 4.320 -0.001 0.000 0.217 64 A C 2.087 179.585 177.584 -0.144 0.000 1.181 64 A CA 1.562 53.459 52.037 -0.232 0.000 0.623 64 A CB -0.603 18.349 19.000 -0.081 0.000 0.818 64 A HN 0.352 nan 8.150 nan 0.000 0.443 65 I N -2.104 118.434 120.570 -0.054 0.000 2.163 65 I HA -0.295 3.874 4.170 -0.001 0.000 0.243 65 I C 2.455 178.600 176.117 0.047 0.000 1.085 65 I CA 1.908 63.232 61.300 0.041 0.000 1.347 65 I CB -0.465 37.525 38.000 -0.018 0.000 1.044 65 I HN 0.523 nan 8.210 nan 0.000 0.408 66 Y N 1.472 121.706 120.300 -0.110 0.000 2.128 66 Y HA -0.274 4.276 4.550 -0.001 0.000 0.284 66 Y C 2.330 178.202 175.900 -0.048 0.000 1.154 66 Y CA 1.738 59.824 58.100 -0.024 0.000 1.149 66 Y CB -0.297 38.201 38.460 0.062 0.000 0.976 66 Y HN 0.019 nan 8.280 nan 0.000 0.505 67 L N -1.133 120.022 121.223 -0.115 0.000 2.056 67 L HA -0.264 4.075 4.340 -0.001 0.000 0.207 67 L C 2.580 179.320 176.870 -0.217 0.000 1.078 67 L CA 1.314 56.026 54.840 -0.212 0.000 0.749 67 L CB -0.746 41.150 42.059 -0.272 0.000 0.901 67 L HN 0.333 nan 8.230 nan 0.000 0.433 68 H N -0.321 118.706 119.070 -0.071 0.000 2.353 68 H HA -0.086 4.470 4.556 -0.001 0.000 0.300 68 H C 2.280 177.568 175.328 -0.067 0.000 1.090 68 H CA 1.455 57.473 56.048 -0.050 0.000 1.327 68 H CB -0.260 29.486 29.762 -0.026 0.000 1.383 68 H HN 0.356 nan 8.280 nan 0.000 0.508 69 A N 1.297 124.130 122.820 0.023 0.000 1.877 69 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 69 A C 2.728 180.250 177.584 -0.103 0.000 1.186 69 A CA 1.994 54.011 52.037 -0.032 0.000 0.620 69 A CB -0.957 18.021 19.000 -0.038 0.000 0.822 69 A HN 0.438 nan 8.150 nan 0.000 0.443 70 A N -0.051 122.621 122.820 -0.247 0.000 1.940 70 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 70 A C 1.817 179.345 177.584 -0.092 0.000 1.176 70 A CA 1.597 53.491 52.037 -0.239 0.000 0.631 70 A CB -0.621 18.138 19.000 -0.402 0.000 0.814 70 A HN 0.606 nan 8.150 nan 0.000 0.446 71 N N 0.288 118.952 118.700 -0.059 0.000 2.461 71 N HA -0.070 4.669 4.740 -0.001 0.000 0.188 71 N C 1.618 177.136 175.510 0.014 0.000 1.134 71 N CA 0.933 53.979 53.050 -0.007 0.000 0.878 71 N CB -0.009 38.486 38.487 0.013 0.000 0.972 71 N HN 0.668 nan 8.380 nan 0.000 0.456 72 S N 0.725 116.430 115.700 0.009 0.000 2.474 72 S HA -0.086 4.384 4.470 -0.001 0.000 0.235 72 S C 0.804 175.417 174.600 0.020 0.000 0.997 72 S CA 0.625 58.836 58.200 0.017 0.000 0.949 72 S CB 0.089 63.300 63.200 0.018 0.000 0.766 72 S HN 0.199 nan 8.310 nan 0.000 0.517 73 E N -0.812 119.398 120.200 0.017 0.000 3.916 73 E HA -0.156 4.193 4.350 -0.001 0.000 0.331 73 E C -0.544 176.082 176.600 0.045 0.000 0.729 73 E CA 1.223 57.639 56.400 0.027 0.000 1.222 73 E CB -1.418 28.298 29.700 0.026 0.000 1.633 73 E HN 0.713 nan 8.360 nan 0.000 0.437 74 Q N 0.422 120.252 119.800 0.050 0.000 2.368 74 Q HA 0.164 4.504 4.340 -0.001 0.000 0.237 74 Q C 0.527 176.599 176.000 0.119 0.000 0.987 74 Q CA -0.000 55.850 55.803 0.079 0.000 0.896 74 Q CB 0.463 29.244 28.738 0.071 0.000 1.241 74 Q HN 0.318 nan 8.270 nan 0.000 0.485 75 H N 1.942 121.036 119.070 0.039 0.000 3.026 75 H HA 0.225 4.781 4.556 -0.001 0.000 0.289 75 H C -0.614 174.754 175.328 0.067 0.000 1.022 75 H CA -0.323 55.755 56.048 0.048 0.000 1.477 75 H CB -0.033 29.759 29.762 0.050 0.000 1.510 75 H HN 0.412 nan 8.280 nan 0.000 0.535 76 I N 3.262 123.785 120.570 -0.078 0.000 2.730 76 I HA 0.511 4.680 4.170 -0.001 0.000 0.298 76 I C -1.393 174.703 176.117 -0.035 0.000 1.089 76 I CA -0.765 60.477 61.300 -0.097 0.000 1.041 76 I CB 1.815 39.803 38.000 -0.021 0.000 1.235 76 I HN 0.243 nan 8.210 nan 0.000 0.423 80 G N 0.477 109.356 108.800 0.131 0.000 2.645 80 G HA2 0.618 4.577 3.960 -0.001 0.000 0.292 80 G HA3 0.618 4.577 3.960 -0.001 0.000 0.292 80 G C -1.663 173.298 174.900 0.102 0.000 1.415 80 G CA -0.394 44.660 45.100 -0.077 0.000 0.785 80 G HN 0.276 nan 8.290 nan 0.000 0.483 81 T N 0.837 115.374 114.554 -0.029 0.000 2.881 81 T HA 0.518 4.867 4.350 -0.001 0.000 0.291 81 T C -1.035 173.793 174.700 0.214 0.000 0.990 81 T CA -0.127 62.078 62.100 0.174 0.000 0.976 81 T CB 0.778 69.733 68.868 0.145 0.000 0.970 81 T HN 0.287 nan 8.240 nan 0.000 0.438 82 F N 1.946 122.133 119.950 0.394 0.000 2.384 82 F HA 0.613 5.140 4.527 -0.001 0.000 0.338 82 F C 1.087 177.102 175.800 0.359 0.000 1.103 82 F CA -0.204 57.917 58.000 0.201 0.000 1.157 82 F CB 1.346 40.124 39.000 -0.371 0.000 1.167 82 F HN 0.417 nan 8.300 nan 0.000 0.529 83 S N 4.128 120.164 115.700 0.560 0.000 2.536 83 S HA 0.786 5.256 4.470 -0.001 0.000 0.271 83 S C -1.407 173.538 174.600 0.576 0.000 1.134 83 S CA -0.564 57.971 58.200 0.560 0.000 0.897 83 S CB 1.113 64.543 63.200 0.383 0.000 1.094 83 S HN 0.640 nan 8.310 nan 0.000 0.473 84 I N 2.722 123.599 120.570 0.511 0.000 2.841 84 I HA 0.592 4.761 4.170 -0.001 0.000 0.298 84 I C 0.586 176.852 176.117 0.249 0.000 1.304 84 I CA 0.415 61.923 61.300 0.348 0.000 1.019 84 I CB 1.773 39.987 38.000 0.357 0.000 1.282 84 I HN 1.049 nan 8.210 nan 0.000 0.432 85 G N 4.267 113.143 108.800 0.127 0.000 2.157 85 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.248 85 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.248 85 G C 0.288 175.103 174.900 -0.141 0.000 0.979 85 G CA 0.038 45.168 45.100 0.051 0.000 0.650 85 G HN 1.208 nan 8.290 nan 0.000 0.529 86 C N 0.115 119.226 119.300 -0.316 0.000 2.634 86 C HA 0.566 5.025 4.460 -0.001 0.000 0.418 86 C C -1.078 173.706 174.990 -0.343 0.000 1.373 86 C CA -2.175 56.391 59.018 -0.753 0.000 1.756 86 C CB 0.073 27.505 27.740 -0.513 0.000 2.589 86 C HN 0.344 nan 8.230 nan 0.000 0.602 87 P HA 0.289 nan 4.420 nan 0.000 0.261 87 P C 1.115 178.357 177.300 -0.096 0.000 1.183 87 P CA 2.343 65.368 63.100 -0.124 0.000 0.761 87 P CB 0.173 31.829 31.700 -0.074 0.000 0.785 88 G N 2.288 111.048 108.800 -0.068 0.000 2.179 88 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.260 88 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.260 88 G C 0.236 175.100 174.900 -0.060 0.000 0.977 88 G CA -0.043 45.025 45.100 -0.054 0.000 0.641 88 G HN 0.619 nan 8.290 nan 0.000 0.533 89 D N 1.225 121.582 120.400 -0.072 0.000 2.586 89 D HA 0.338 4.977 4.640 -0.001 0.000 0.234 89 D C 1.177 177.439 176.300 -0.065 0.000 1.132 89 D CA 1.234 55.193 54.000 -0.068 0.000 0.860 89 D CB 0.541 41.305 40.800 -0.060 0.000 1.159 89 D HN 0.278 nan 8.370 nan 0.000 0.490 90 T N 2.813 117.319 114.554 -0.080 0.000 2.903 90 T HA -0.049 4.300 4.350 -0.001 0.000 0.314 90 T C 1.069 175.711 174.700 -0.096 0.000 1.078 90 T CA -0.054 61.992 62.100 -0.091 0.000 1.114 90 T CB 0.594 69.390 68.868 -0.120 0.000 0.987 90 T HN 0.344 nan 8.240 nan 0.000 0.548 91 Q N 2.039 121.790 119.800 -0.083 0.000 2.425 91 Q HA 0.162 4.501 4.340 -0.001 0.000 0.204 91 Q C 1.127 177.063 176.000 -0.108 0.000 0.933 91 Q CA 0.275 56.034 55.803 -0.073 0.000 0.939 91 Q CB 0.152 28.864 28.738 -0.044 0.000 1.044 91 Q HN 0.823 nan 8.270 nan 0.000 0.513 92 G N 0.170 108.877 108.800 -0.155 0.000 2.583 92 G HA2 0.196 4.156 3.960 -0.001 0.000 0.280 92 G HA3 0.196 4.156 3.960 -0.001 0.000 0.280 92 G C -0.470 174.173 174.900 -0.428 0.000 1.376 92 G CA -0.426 44.544 45.100 -0.217 0.000 1.043 92 G HN 0.161 nan 8.290 nan 0.000 0.538 93 D N -0.205 119.798 120.400 -0.662 0.000 2.701 93 D HA -0.140 4.500 4.640 -0.001 0.000 0.235 93 D C 0.488 176.061 176.300 -1.211 0.000 1.155 93 D CA 1.561 54.614 54.000 -1.579 0.000 0.649 93 D CB -1.635 38.029 40.800 -1.894 0.000 1.050 93 D HN 0.664 nan 8.370 nan 0.000 0.425 94 T N -1.616 112.586 114.554 -0.587 0.000 2.900 94 T HA 0.751 5.100 4.350 -0.001 0.000 0.295 94 T C -0.251 174.378 174.700 -0.118 0.000 1.044 94 T CA -1.021 60.920 62.100 -0.265 0.000 0.995 94 T CB 2.608 71.418 68.868 -0.097 0.000 1.072 94 T HN 0.188 nan 8.240 nan 0.000 0.473 101 K N 0.803 121.259 120.400 0.093 0.000 2.451 101 K HA 0.136 4.455 4.320 -0.001 0.000 0.280 101 K C -0.352 176.290 176.600 0.071 0.000 1.020 101 K CA -0.007 56.324 56.287 0.073 0.000 1.008 101 K CB 0.398 32.958 32.500 0.099 0.000 0.917 101 K HN 0.200 nan 8.250 nan 0.000 0.478 102 R N 4.394 124.899 120.500 0.009 0.000 2.441 102 R HA 0.011 4.350 4.340 -0.001 0.000 0.300 102 R C 1.328 177.671 176.300 0.071 0.000 1.284 102 R CA -0.146 55.966 56.100 0.020 0.000 1.069 102 R CB 0.069 30.362 30.300 -0.012 0.000 1.087 102 R HN 0.571 nan 8.270 nan 0.000 0.519 103 V N -0.128 119.865 119.914 0.131 0.000 2.913 103 V HA -0.184 3.935 4.120 -0.001 0.000 0.260 103 V C 1.210 177.353 176.094 0.081 0.000 1.098 103 V CA 1.323 63.688 62.300 0.109 0.000 1.121 103 V CB -0.334 31.563 31.823 0.124 0.000 0.714 103 V HN 0.603 nan 8.190 nan 0.000 0.487 104 N N 0.544 119.289 118.700 0.074 0.000 2.392 104 N HA -0.041 4.699 4.740 -0.001 0.000 0.177 104 N C 1.789 177.326 175.510 0.045 0.000 1.066 104 N CA 0.975 54.061 53.050 0.060 0.000 0.895 104 N CB 0.236 38.750 38.487 0.046 0.000 0.988 104 N HN 0.772 nan 8.380 nan 0.000 0.457 105 E N 1.471 121.695 120.200 0.040 0.000 2.085 105 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 105 E C 1.165 177.786 176.600 0.036 0.000 0.994 105 E CA 1.183 57.606 56.400 0.038 0.000 0.801 105 E CB 0.139 29.854 29.700 0.026 0.000 0.743 105 E HN 0.127 nan 8.360 nan 0.000 0.453 106 D N -0.255 120.164 120.400 0.031 0.000 2.103 106 D HA -0.081 4.559 4.640 -0.001 0.000 0.199 106 D C 1.887 178.207 176.300 0.034 0.000 0.978 106 D CA 1.300 55.315 54.000 0.025 0.000 0.829 106 D CB -0.106 40.708 40.800 0.024 0.000 0.981 106 D HN 0.276 nan 8.370 nan 0.000 0.464 107 A N 0.530 123.378 122.820 0.047 0.000 1.978 107 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 107 A C 2.201 179.824 177.584 0.065 0.000 1.170 107 A CA 2.004 54.079 52.037 0.064 0.000 0.636 107 A CB -0.441 18.613 19.000 0.089 0.000 0.810 107 A HN 0.282 nan 8.150 nan 0.000 0.448 108 V N -1.835 118.106 119.914 0.045 0.000 3.542 108 V HA 0.139 4.258 4.120 -0.001 0.000 0.296 108 V C 1.781 177.934 176.094 0.097 0.000 1.364 108 V CA 0.640 62.955 62.300 0.025 0.000 1.118 108 V CB -0.727 31.054 31.823 -0.071 0.000 0.972 108 V HN 0.673 nan 8.190 nan 0.000 0.430 109 R N 1.555 122.089 120.500 0.056 0.000 2.152 109 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 109 R C 1.790 178.078 176.300 -0.021 0.000 1.117 109 R CA 1.984 58.080 56.100 -0.007 0.000 0.981 109 R CB -0.749 29.532 30.300 -0.031 0.000 0.870 109 R HN 0.511 nan 8.270 nan 0.000 0.451 110 G N 1.322 110.135 108.800 0.021 0.000 3.088 110 G HA2 0.204 4.163 3.960 -0.001 0.000 0.217 110 G HA3 0.204 4.163 3.960 -0.001 0.000 0.217 110 G C 0.451 175.384 174.900 0.055 0.000 1.159 110 G CA -0.461 44.653 45.100 0.024 0.000 0.760 110 G HN 0.059 nan 8.290 nan 0.000 0.550 111 L N 0.517 121.793 121.223 0.088 0.000 2.375 111 L HA 0.504 4.843 4.340 -0.001 0.000 0.271 111 L C 0.098 177.069 176.870 0.167 0.000 1.107 111 L CA -0.287 54.603 54.840 0.083 0.000 0.806 111 L CB 1.388 43.451 42.059 0.006 0.000 1.146 111 L HN -0.050 nan 8.230 nan 0.000 0.447 112 K N 1.717 122.182 120.400 0.108 0.000 2.482 112 K HA 0.906 5.225 4.320 -0.001 0.000 0.257 112 K C -1.382 175.267 176.600 0.081 0.000 0.969 112 K CA -0.849 55.517 56.287 0.132 0.000 0.842 112 K CB 2.642 35.214 32.500 0.120 0.000 1.359 112 K HN 0.667 nan 8.250 nan 0.000 0.441 113 A N 1.461 124.348 122.820 0.112 0.000 2.555 113 A HA 0.330 4.650 4.320 -0.001 0.000 0.297 113 A C -1.333 176.363 177.584 0.186 0.000 1.060 113 A CA -0.837 51.272 52.037 0.120 0.000 0.710 113 A CB 1.148 20.195 19.000 0.078 0.000 1.282 113 A HN 0.529 nan 8.150 nan 0.000 0.399 114 E N 0.530 120.823 120.200 0.156 0.000 2.398 114 E HA 0.450 4.800 4.350 -0.001 0.000 0.263 114 E C 0.258 177.002 176.600 0.239 0.000 1.046 114 E CA 0.586 57.077 56.400 0.153 0.000 0.908 114 E CB 1.415 31.178 29.700 0.105 0.000 0.963 114 E HN 1.019 nan 8.360 nan 0.000 0.431 115 A N 4.033 126.947 122.820 0.156 0.000 3.308 115 A HA 0.296 4.615 4.320 -0.001 0.000 0.275 115 A C -2.364 175.216 177.584 -0.007 0.000 0.950 115 A CA -1.240 50.846 52.037 0.083 0.000 0.987 115 A CB 0.191 19.136 19.000 -0.092 0.000 1.146 115 A HN 0.248 nan 8.150 nan 0.000 0.488 116 P HA 0.226 nan 4.420 nan 0.000 0.265 116 P C -0.238 177.066 177.300 0.008 0.000 1.193 116 P CA 0.295 63.405 63.100 0.018 0.000 0.765 116 P CB 0.909 32.636 31.700 0.044 0.000 0.823 117 C N 3.588 122.882 119.300 -0.010 0.000 2.782 117 C HA 0.361 4.821 4.460 -0.001 0.000 0.328 117 C C -1.016 174.021 174.990 0.078 0.000 1.145 117 C CA -0.285 58.730 59.018 -0.004 0.000 1.358 117 C CB 1.378 29.045 27.740 -0.122 0.000 1.841 117 C HN 0.589 nan 8.230 nan 0.000 0.477 118 Q N 3.694 123.569 119.800 0.126 0.000 2.293 118 Q HA 0.729 5.068 4.340 -0.001 0.000 0.261 118 Q C -0.948 175.219 176.000 0.279 0.000 0.960 118 Q CA -0.263 55.647 55.803 0.178 0.000 0.882 118 Q CB 2.029 30.841 28.738 0.123 0.000 1.275 118 Q HN 0.724 nan 8.270 nan 0.000 0.445 119 F N -0.413 119.561 119.950 0.039 0.000 2.626 119 F HA 0.943 5.469 4.527 -0.001 0.000 0.311 119 F C -1.597 174.222 175.800 0.032 0.000 1.088 119 F CA -1.236 56.796 58.000 0.053 0.000 0.949 119 F CB 1.494 40.519 39.000 0.042 0.000 1.322 119 F HN 0.481 nan 8.300 nan 0.000 0.461 120 A N 3.041 125.770 122.820 -0.152 0.000 2.427 120 A HA 0.678 4.998 4.320 -0.001 0.000 0.298 120 A C -2.299 174.997 177.584 -0.479 0.000 1.036 120 A CA -0.649 51.134 52.037 -0.424 0.000 0.701 120 A CB 1.632 20.442 19.000 -0.317 0.000 1.250 120 A HN 0.996 nan 8.150 nan 0.000 0.412 121 L N 1.934 122.842 121.223 -0.525 0.000 2.295 121 L HA 0.710 5.050 4.340 -0.001 0.000 0.285 121 L C -1.463 175.140 176.870 -0.445 0.000 1.035 121 L CA -0.146 54.519 54.840 -0.291 0.000 0.806 121 L CB 0.695 42.705 42.059 -0.082 0.000 1.214 121 L HN 0.592 nan 8.230 nan 0.000 0.426 122 Y N 5.829 126.190 120.300 0.101 0.000 2.787 122 Y HA 0.436 4.985 4.550 -0.001 0.000 0.352 122 Y C -2.203 173.688 175.900 -0.015 0.000 1.027 122 Y CA -2.027 56.101 58.100 0.046 0.000 1.219 122 Y CB 0.598 39.070 38.460 0.020 0.000 1.110 122 Y HN 0.581 nan 8.280 nan 0.000 0.614 126 E N 0.683 120.873 120.200 -0.017 0.000 2.325 126 E HA 0.554 4.903 4.350 -0.001 0.000 0.248 126 E C -2.136 174.538 176.600 0.124 0.000 0.912 126 E CA -1.877 54.553 56.400 0.050 0.000 0.782 126 E CB 1.479 31.220 29.700 0.067 0.000 1.264 126 E HN 0.062 nan 8.360 nan 0.000 0.417 127 P HA -0.058 nan 4.420 nan 0.000 0.218 127 P C -0.193 177.215 177.300 0.180 0.000 1.148 127 P CA 0.924 64.113 63.100 0.148 0.000 0.822 127 P CB 0.339 32.087 31.700 0.079 0.000 0.784 128 D N -1.573 118.905 120.400 0.131 0.000 2.460 128 D HA 0.046 4.686 4.640 -0.001 0.000 0.229 128 D C 0.615 176.966 176.300 0.084 0.000 1.170 128 D CA -0.316 53.727 54.000 0.072 0.000 0.827 128 D CB -0.999 39.822 40.800 0.034 0.000 0.973 128 D HN 0.336 nan 8.370 nan 0.000 0.496 132 L N 1.283 122.487 121.223 -0.033 0.000 2.046 132 L HA 0.153 4.492 4.340 -0.001 0.000 0.208 132 L C 1.840 178.693 176.870 -0.028 0.000 1.077 132 L CA 0.951 55.782 54.840 -0.016 0.000 0.747 132 L CB -0.672 41.397 42.059 0.017 0.000 0.896 132 L HN 0.228 nan 8.230 nan 0.000 0.432 136 A N 1.217 124.029 122.820 -0.013 0.000 1.883 136 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 136 A C 2.152 179.767 177.584 0.051 0.000 1.186 136 A CA 1.940 54.011 52.037 0.056 0.000 0.624 136 A CB -0.751 18.314 19.000 0.108 0.000 0.822 136 A HN 0.161 nan 8.150 nan 0.000 0.444 137 V N 0.586 120.472 119.914 -0.047 0.000 2.343 137 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 137 V C 2.164 178.077 176.094 -0.301 0.000 1.051 137 V CA 2.278 64.446 62.300 -0.219 0.000 1.036 137 V CB -0.841 30.764 31.823 -0.364 0.000 0.654 137 V HN 0.499 nan 8.190 nan 0.000 0.451 138 D N -0.024 120.257 120.400 -0.200 0.000 2.144 138 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 138 D C 2.058 178.293 176.300 -0.108 0.000 0.984 138 D CA 1.300 55.201 54.000 -0.164 0.000 0.834 138 D CB -0.163 40.568 40.800 -0.115 0.000 0.955 138 D HN 0.407 nan 8.370 nan 0.000 0.465 139 I N 1.079 121.609 120.570 -0.067 0.000 2.179 139 I HA -0.255 3.915 4.170 -0.001 0.000 0.242 139 I C 2.467 178.567 176.117 -0.028 0.000 1.088 139 I CA 1.070 62.345 61.300 -0.041 0.000 1.357 139 I CB -0.162 37.822 38.000 -0.026 0.000 1.051 139 I HN -0.077 nan 8.210 nan 0.000 0.409 140 A N 0.546 123.365 122.820 -0.000 0.000 1.933 140 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 140 A C 2.293 179.915 177.584 0.063 0.000 1.175 140 A CA 1.692 53.767 52.037 0.064 0.000 0.628 140 A CB -0.438 18.702 19.000 0.233 0.000 0.814 140 A HN 0.314 nan 8.150 nan 0.000 0.444 141 K N -0.392 119.980 120.400 -0.046 0.000 2.026 141 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 141 K C 2.298 178.894 176.600 -0.007 0.000 1.048 141 K CA 1.142 57.410 56.287 -0.032 0.000 0.929 141 K CB -0.321 32.078 32.500 -0.169 0.000 0.713 141 K HN 0.430 nan 8.250 nan 0.000 0.439 142 A N 1.151 123.952 122.820 -0.031 0.000 1.972 142 A HA -0.204 4.116 4.320 -0.001 0.000 0.219 142 A C 1.828 179.406 177.584 -0.010 0.000 1.169 142 A CA 1.362 53.386 52.037 -0.023 0.000 0.635 142 A CB -0.303 18.677 19.000 -0.033 0.000 0.810 142 A HN 0.322 nan 8.150 nan 0.000 0.446 143 Q N -1.983 117.814 119.800 -0.006 0.000 2.425 143 Q HA 0.235 4.574 4.340 -0.001 0.000 0.204 143 Q C 1.094 177.100 176.000 0.011 0.000 0.933 143 Q CA 0.395 56.196 55.803 -0.005 0.000 0.939 143 Q CB 0.222 28.949 28.738 -0.018 0.000 1.044 143 Q HN 0.890 nan 8.270 nan 0.000 0.513 144 G N 1.047 109.866 108.800 0.031 0.000 2.157 144 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.248 144 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.248 144 G C 0.833 175.766 174.900 0.054 0.000 0.979 144 G CA 0.764 45.890 45.100 0.042 0.000 0.650 144 G HN 0.448 nan 8.290 nan 0.000 0.529 145 T N -2.578 112.016 114.554 0.067 0.000 3.022 145 T HA 0.467 4.816 4.350 -0.001 0.000 0.250 145 T C 0.897 175.659 174.700 0.103 0.000 1.060 145 T CA 0.238 62.369 62.100 0.050 0.000 1.013 145 T CB 0.286 69.152 68.868 -0.003 0.000 0.982 145 T HN 0.677 nan 8.240 nan 0.000 0.508 146 F N 2.191 122.142 119.950 0.001 0.000 2.538 146 F HA 0.422 4.949 4.527 -0.001 0.000 0.371 146 F C 0.959 176.771 175.800 0.020 0.000 1.087 146 F CA -0.544 57.473 58.000 0.028 0.000 1.250 146 F CB 0.970 39.990 39.000 0.032 0.000 1.110 146 F HN -0.192 nan 8.300 nan 0.000 0.570 147 V N 3.974 123.507 119.914 -0.635 0.000 2.602 147 V HA 0.119 4.238 4.120 -0.001 0.000 0.235 147 V C -0.067 175.581 176.094 -0.743 0.000 1.087 147 V CA 1.151 63.159 62.300 -0.486 0.000 1.117 147 V CB -0.065 31.582 31.823 -0.293 0.000 0.820 147 V HN 0.844 nan 8.190 nan 0.000 0.490 148 Q N -0.981 118.164 119.800 -1.092 0.000 2.756 148 Q HA 0.488 4.828 4.340 -0.001 0.000 0.295 148 Q C -0.606 175.093 176.000 -0.501 0.000 0.903 148 Q CA -0.496 54.879 55.803 -0.713 0.000 0.768 148 Q CB 1.382 29.957 28.738 -0.271 0.000 1.472 148 Q HN 0.284 nan 8.270 nan 0.000 0.416 149 G N 0.331 109.085 108.800 -0.076 0.000 2.395 149 G HA2 0.546 4.505 3.960 -0.001 0.000 0.283 149 G HA3 0.546 4.505 3.960 -0.001 0.000 0.283 149 G C -0.097 174.735 174.900 -0.113 0.000 1.178 149 G CA 0.036 45.125 45.100 -0.019 0.000 0.837 149 G HN 0.959 nan 8.290 nan 0.000 0.518 150 V N -0.356 119.483 119.914 -0.126 0.000 3.155 150 V HA 0.580 4.700 4.120 -0.001 0.000 0.313 150 V C -0.209 175.746 176.094 -0.232 0.000 1.162 150 V CA -1.528 60.670 62.300 -0.171 0.000 1.048 150 V CB 1.123 32.896 31.823 -0.083 0.000 1.092 150 V HN 0.765 nan 8.190 nan 0.000 0.447 151 H N 1.279 120.209 119.070 -0.234 0.000 3.107 151 H HA 0.278 4.834 4.556 -0.001 0.000 0.301 151 H C -0.289 174.770 175.328 -0.448 0.000 0.981 151 H CA 2.006 57.721 56.048 -0.554 0.000 1.443 151 H CB -0.437 28.861 29.762 -0.772 0.000 1.479 151 H HN 0.786 nan 8.280 nan 0.000 0.564 152 Y N -0.969 119.409 120.300 0.130 0.000 4.907 152 Y HA -0.309 4.240 4.550 -0.001 0.000 0.246 152 Y C 0.604 176.524 175.900 0.034 0.000 0.968 152 Y CA 0.201 58.359 58.100 0.098 0.000 1.961 152 Y CB -1.741 36.794 38.460 0.125 0.000 1.487 152 Y HN 0.773 nan 8.280 nan 0.000 0.575 153 A N -0.629 122.224 122.820 0.055 0.000 2.586 153 A HA 0.798 5.117 4.320 -0.001 0.000 0.291 153 A C -0.639 176.887 177.584 -0.096 0.000 1.062 153 A CA -0.193 51.820 52.037 -0.040 0.000 0.666 153 A CB 1.058 20.079 19.000 0.034 0.000 1.281 153 A HN 0.130 nan 8.150 nan 0.000 0.421 154 S N 0.137 115.725 115.700 -0.188 0.000 2.593 154 S HA 0.596 5.065 4.470 -0.001 0.000 0.297 154 S C -0.630 174.009 174.600 0.065 0.000 1.112 154 S CA -0.523 57.640 58.200 -0.062 0.000 1.043 154 S CB 1.352 64.554 63.200 0.004 0.000 1.054 154 S HN 0.597 nan 8.310 nan 0.000 0.516 155 E N 1.407 121.586 120.200 -0.035 0.000 2.166 155 E HA 0.501 4.851 4.350 -0.001 0.000 0.275 155 E C -1.026 175.536 176.600 -0.063 0.000 0.941 155 E CA -0.428 55.952 56.400 -0.032 0.000 0.784 155 E CB 1.256 30.878 29.700 -0.130 0.000 1.115 155 E HN 0.389 nan 8.360 nan 0.000 0.399 156 L N 1.897 123.130 121.223 0.016 0.000 2.322 156 L HA 0.620 4.959 4.340 -0.001 0.000 0.269 156 L C -0.325 176.513 176.870 -0.055 0.000 1.012 156 L CA -0.859 53.960 54.840 -0.034 0.000 0.815 156 L CB 1.554 43.552 42.059 -0.102 0.000 1.295 156 L HN 0.490 nan 8.230 nan 0.000 0.438 157 D N -0.745 119.627 120.400 -0.047 0.000 2.599 157 D HA 0.752 5.392 4.640 -0.001 0.000 0.252 157 D C -0.597 175.694 176.300 -0.014 0.000 1.232 157 D CA 0.588 54.571 54.000 -0.029 0.000 0.819 157 D CB 2.626 43.413 40.800 -0.022 0.000 1.401 157 D HN 0.790 nan 8.370 nan 0.000 0.429 158 G N 0.873 109.677 108.800 0.006 0.000 2.334 158 G HA2 0.206 4.166 3.960 -0.001 0.000 0.315 158 G HA3 0.206 4.166 3.960 -0.001 0.000 0.315 158 G C -1.292 173.636 174.900 0.048 0.000 1.284 158 G CA -0.338 44.776 45.100 0.023 0.000 0.985 158 G HN 0.619 nan 8.290 nan 0.000 0.504 159 D N -0.044 120.399 120.400 0.070 0.000 2.362 159 D HA 0.600 5.240 4.640 -0.001 0.000 0.242 159 D C 1.662 178.034 176.300 0.119 0.000 1.132 159 D CA 0.986 55.053 54.000 0.113 0.000 0.907 159 D CB 1.321 42.205 40.800 0.140 0.000 1.195 159 D HN 1.006 nan 8.370 nan 0.000 0.429 160 A N 2.478 125.388 122.820 0.150 0.000 1.917 160 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 160 A C 1.850 179.526 177.584 0.153 0.000 1.182 160 A CA 1.964 54.105 52.037 0.174 0.000 0.633 160 A CB -1.168 17.966 19.000 0.224 0.000 0.819 160 A HN 0.853 nan 8.150 nan 0.000 0.448 161 H N -0.229 118.923 119.070 0.136 0.000 2.352 161 H HA -0.107 4.448 4.556 -0.001 0.000 0.299 161 H C 1.615 176.984 175.328 0.068 0.000 1.097 161 H CA 1.694 57.793 56.048 0.085 0.000 1.311 161 H CB -0.008 29.775 29.762 0.035 0.000 1.377 161 H HN 0.465 nan 8.280 nan 0.000 0.504 162 D N -0.254 120.240 120.400 0.157 0.000 2.137 162 D HA -0.084 4.556 4.640 -0.001 0.000 0.202 162 D C 2.308 178.610 176.300 0.002 0.000 0.970 162 D CA 0.698 54.737 54.000 0.065 0.000 0.837 162 D CB -0.174 40.653 40.800 0.045 0.000 0.981 162 D HN 0.173 nan 8.370 nan 0.000 0.475 163 V N 0.690 120.591 119.914 -0.022 0.000 2.307 163 V HA -0.201 3.918 4.120 -0.001 0.000 0.245 163 V C 2.172 178.125 176.094 -0.235 0.000 1.045 163 V CA 1.237 63.440 62.300 -0.162 0.000 1.024 163 V CB -0.596 31.091 31.823 -0.225 0.000 0.651 163 V HN 0.063 nan 8.190 nan 0.000 0.449 164 F N 0.464 120.322 119.950 -0.153 0.000 2.216 164 F HA -0.185 4.341 4.527 -0.001 0.000 0.300 164 F C 2.797 178.498 175.800 -0.165 0.000 1.085 164 F CA 1.719 59.634 58.000 -0.142 0.000 1.326 164 F CB -0.491 38.443 39.000 -0.109 0.000 1.027 164 F HN 0.157 nan 8.300 nan 0.000 0.497 165 S N -0.730 114.985 115.700 0.025 0.000 2.368 165 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 165 S C 2.126 176.638 174.600 -0.146 0.000 1.030 165 S CA 2.040 60.200 58.200 -0.066 0.000 0.999 165 S CB -0.564 62.621 63.200 -0.024 0.000 0.844 165 S HN 0.349 nan 8.310 nan 0.000 0.459 166 T N 2.813 117.276 114.554 -0.152 0.000 2.708 166 T HA 0.043 4.393 4.350 -0.001 0.000 0.266 166 T C 1.733 176.272 174.700 -0.269 0.000 1.037 166 T CA 1.552 63.539 62.100 -0.188 0.000 1.146 166 T CB -0.447 68.308 68.868 -0.188 0.000 0.865 166 T HN 0.338 nan 8.240 nan 0.000 0.435 167 L N 0.678 121.692 121.223 -0.349 0.000 2.046 167 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 167 L C 2.767 179.414 176.870 -0.371 0.000 1.077 167 L CA 1.524 56.141 54.840 -0.370 0.000 0.747 167 L CB -0.493 41.346 42.059 -0.367 0.000 0.896 167 L HN 0.349 nan 8.230 nan 0.000 0.432 168 E N 0.318 120.157 120.200 -0.602 0.000 2.077 168 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 168 E C 2.245 178.573 176.600 -0.453 0.000 0.989 168 E CA 1.142 56.921 56.400 -1.034 0.000 0.800 168 E CB -0.009 29.033 29.700 -1.098 0.000 0.746 168 E HN 0.444 nan 8.360 nan 0.000 0.452 169 A N 0.546 123.196 122.820 -0.284 0.000 1.908 169 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 169 A C 2.413 179.941 177.584 -0.092 0.000 1.181 169 A CA 1.566 53.508 52.037 -0.159 0.000 0.627 169 A CB -0.754 18.173 19.000 -0.122 0.000 0.818 169 A HN 0.238 nan 8.150 nan 0.000 0.445 170 V N -1.480 118.394 119.914 -0.066 0.000 2.295 170 V HA -0.240 3.879 4.120 -0.001 0.000 0.246 170 V C 2.271 178.409 176.094 0.073 0.000 1.049 170 V CA 2.179 64.498 62.300 0.031 0.000 1.024 170 V CB -0.880 31.018 31.823 0.126 0.000 0.648 170 V HN 0.621 nan 8.190 nan 0.000 0.447 171 F N 0.849 120.740 119.950 -0.098 0.000 2.134 171 F HA -0.055 4.471 4.527 -0.001 0.000 0.299 171 F C 1.798 177.569 175.800 -0.048 0.000 1.097 171 F CA 1.115 59.090 58.000 -0.042 0.000 1.264 171 F CB -0.100 38.861 39.000 -0.065 0.000 1.001 171 F HN 0.007 nan 8.300 nan 0.000 0.479 175 E N 1.147 121.205 120.200 -0.236 0.000 2.274 175 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 175 E C 1.577 178.116 176.600 -0.102 0.000 0.996 175 E CA 1.668 57.934 56.400 -0.223 0.000 0.840 175 E CB -0.435 29.066 29.700 -0.332 0.000 0.772 175 E HN 0.699 nan 8.360 nan 0.000 0.491 176 Q N 0.139 119.891 119.800 -0.080 0.000 2.172 176 Q HA -0.067 4.272 4.340 -0.001 0.000 0.200 176 Q C 2.015 177.996 176.000 -0.031 0.000 0.964 176 Q CA 1.589 57.366 55.803 -0.043 0.000 0.855 176 Q CB 0.036 28.751 28.738 -0.038 0.000 0.918 176 Q HN 0.488 nan 8.270 nan 0.000 0.444 177 Q N -0.940 118.839 119.800 -0.035 0.000 2.339 177 Q HA 0.085 4.424 4.340 -0.001 0.000 0.205 177 Q C -0.038 175.956 176.000 -0.010 0.000 0.925 177 Q CA 0.662 56.454 55.803 -0.019 0.000 0.898 177 Q CB 1.066 29.794 28.738 -0.017 0.000 1.013 177 Q HN 0.066 nan 8.270 nan 0.000 0.504 178 T N 0.423 114.968 114.554 -0.015 0.000 2.916 178 T HA 0.209 4.558 4.350 -0.001 0.000 0.298 178 T C 0.147 174.853 174.700 0.010 0.000 1.031 178 T CA -0.726 61.375 62.100 0.002 0.000 0.993 178 T CB 1.631 70.500 68.868 0.003 0.000 1.045 178 T HN -0.029 nan 8.240 nan 0.000 0.454 179 N N 1.326 120.048 118.700 0.036 0.000 2.084 179 N HA -0.082 4.657 4.740 -0.001 0.000 0.190 179 N C 0.504 176.083 175.510 0.115 0.000 1.030 179 N CA 1.217 54.302 53.050 0.057 0.000 0.849 179 N CB -0.070 38.453 38.487 0.060 0.000 1.012 179 N HN 0.709 nan 8.380 nan 0.000 0.423 180 H N -0.287 118.787 119.070 0.006 0.000 2.646 180 H HA 0.455 5.010 4.556 -0.001 0.000 0.328 180 H C -0.842 174.506 175.328 0.034 0.000 0.998 180 H CA -0.716 55.348 56.048 0.026 0.000 1.225 180 H CB 0.727 30.508 29.762 0.032 0.000 1.457 180 H HN 0.034 nan 8.280 nan 0.000 0.505 181 I N 2.383 123.002 120.570 0.082 0.000 2.730 181 I HA 0.590 4.760 4.170 -0.001 0.000 0.298 181 I C -0.571 175.638 176.117 0.153 0.000 1.089 181 I CA -0.717 60.578 61.300 -0.009 0.000 1.041 181 I CB 2.509 40.464 38.000 -0.075 0.000 1.235 181 I HN 0.536 nan 8.210 nan 0.000 0.423 185 V N -0.736 119.381 119.914 0.337 0.000 2.925 185 V HA 0.975 5.094 4.120 -0.001 0.000 0.311 185 V C -1.355 174.869 176.094 0.216 0.000 1.104 185 V CA -0.861 61.605 62.300 0.278 0.000 0.954 185 V CB 2.140 34.111 31.823 0.247 0.000 1.022 185 V HN 1.188 nan 8.190 nan 0.000 0.427 186 N N 2.777 121.576 118.700 0.165 0.000 2.581 186 N HA 0.589 5.328 4.740 -0.001 0.000 0.279 186 N C -1.791 173.786 175.510 0.111 0.000 1.124 186 N CA -0.228 52.916 53.050 0.158 0.000 0.833 186 N CB 1.229 39.810 38.487 0.157 0.000 1.338 186 N HN 0.852 nan 8.380 nan 0.000 0.533 187 L N 1.165 122.453 121.223 0.109 0.000 2.333 187 L HA 0.561 4.900 4.340 -0.001 0.000 0.280 187 L C 0.206 177.227 176.870 0.251 0.000 1.004 187 L CA -0.545 54.326 54.840 0.051 0.000 0.820 187 L CB 1.991 43.907 42.059 -0.239 0.000 1.247 187 L HN 0.385 nan 8.230 nan 0.000 0.416 188 S N 2.157 118.011 115.700 0.255 0.000 2.498 188 S HA 0.871 5.340 4.470 -0.001 0.000 0.317 188 S C -0.598 174.211 174.600 0.347 0.000 1.090 188 S CA -0.421 57.968 58.200 0.315 0.000 1.089 188 S CB 1.090 64.448 63.200 0.263 0.000 0.997 188 S HN 0.685 nan 8.310 nan 0.000 0.470 189 A N 4.288 127.312 122.820 0.340 0.000 2.337 189 A HA 0.703 5.022 4.320 -0.001 0.000 0.329 189 A C 0.322 178.058 177.584 0.255 0.000 1.146 189 A CA -0.711 51.463 52.037 0.228 0.000 0.800 189 A CB 0.307 19.307 19.000 -0.001 0.000 1.220 189 A HN 0.993 nan 8.150 nan 0.000 0.472 190 N N 0.338 119.127 118.700 0.149 0.000 2.735 190 N HA -0.142 4.598 4.740 -0.001 0.000 0.248 190 N C 0.143 175.661 175.510 0.013 0.000 1.083 190 N CA 1.297 54.406 53.050 0.099 0.000 0.703 190 N CB -1.410 37.140 38.487 0.105 0.000 1.005 190 N HN 0.751 nan 8.380 nan 0.000 0.550 191 S N 0.576 116.223 115.700 -0.088 0.000 2.549 191 S HA 0.295 4.765 4.470 -0.001 0.000 0.286 191 S C -1.182 173.255 174.600 -0.272 0.000 1.314 191 S CA -0.862 57.069 58.200 -0.448 0.000 1.062 191 S CB 0.551 63.645 63.200 -0.177 0.000 0.865 191 S HN 0.138 nan 8.310 nan 0.000 0.498 192 P HA 0.000 nan 4.420 nan 0.000 0.216 192 P CA 0.000 63.019 63.100 -0.135 0.000 0.800 192 P CB 0.000 31.634 31.700 -0.110 0.000 0.726