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 1wms_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGKSSLFKVI LLGDGGVGKS SLMNRYVTNK FDTXXXXTIG VEFLNKDLEV DATA SEQUENCE DGHFVTMQIW DTAGQERFRS LRTPFYRGSD CCLLTFSVDD SQSFQNLSNW DATA SEQUENCE KKEFIYYADV KEPESFPFVI LGNKIDISER QVSTEEAQAW CRDNGDYPYF DATA SEQUENCE ETSAKDATNV AAAFEEAVRR VLAT 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 0.000 177.623 177.584 0.065 0.000 1.274 2 A CA 0.000 52.068 52.037 0.052 0.000 0.836 2 A CB 0.000 19.033 19.000 0.055 0.000 0.831 3 G N 1.389 110.253 108.800 0.106 0.000 2.327 3 G HA2 0.426 4.334 3.960 -0.087 0.000 0.278 3 G HA3 0.426 4.334 3.960 -0.087 0.000 0.278 3 G C 0.080 175.079 174.900 0.166 0.000 1.145 3 G CA 0.238 45.407 45.100 0.115 0.000 1.097 3 G HN 0.759 nan 8.290 nan 0.000 0.430 4 K N 1.294 121.743 120.400 0.081 0.000 2.219 4 K HA 0.428 4.696 4.320 -0.087 0.000 0.258 4 K C 0.376 177.078 176.600 0.169 0.000 1.008 4 K CA 0.024 56.379 56.287 0.113 0.000 0.928 4 K CB 0.944 33.486 32.500 0.069 0.000 0.983 4 K HN 0.421 nan 8.250 nan 0.000 0.484 5 S N 0.318 116.134 115.700 0.194 0.000 2.571 5 S HA 0.402 4.820 4.470 -0.087 0.000 0.284 5 S C -1.260 173.450 174.600 0.184 0.000 1.128 5 S CA -0.770 57.572 58.200 0.236 0.000 0.970 5 S CB 1.144 64.480 63.200 0.227 0.000 1.039 5 S HN 0.505 nan 8.310 nan 0.000 0.485 6 S N 2.890 118.728 115.700 0.230 0.000 2.617 6 S HA 0.633 5.051 4.470 -0.087 0.000 0.283 6 S C -0.894 173.824 174.600 0.197 0.000 1.189 6 S CA -0.610 57.685 58.200 0.159 0.000 1.036 6 S CB 1.289 64.589 63.200 0.168 0.000 1.014 6 S HN 0.658 nan 8.310 nan 0.000 0.522 7 L N 2.857 124.103 121.223 0.039 0.000 2.287 7 L HA 0.622 4.910 4.340 -0.087 0.000 0.287 7 L C -1.826 175.039 176.870 -0.009 0.000 1.022 7 L CA -0.209 54.697 54.840 0.110 0.000 0.814 7 L CB 0.046 42.157 42.059 0.087 0.000 1.217 7 L HN 0.479 nan 8.230 nan 0.000 0.420 8 F N 4.193 124.198 119.950 0.091 0.000 2.444 8 F HA 0.483 4.957 4.527 -0.089 0.000 0.342 8 F C 0.203 176.072 175.800 0.115 0.000 1.121 8 F CA -0.680 57.370 58.000 0.083 0.000 0.997 8 F CB 1.494 40.535 39.000 0.069 0.000 1.130 8 F HN 0.366 nan 8.300 nan 0.000 0.454 9 K N 3.491 124.030 120.400 0.231 0.000 2.234 9 K HA 0.673 4.941 4.320 -0.087 0.000 0.277 9 K C -1.530 175.194 176.600 0.206 0.000 1.038 9 K CA -0.332 56.087 56.287 0.220 0.000 0.888 9 K CB 0.958 33.519 32.500 0.102 0.000 1.091 9 K HN 0.541 nan 8.250 nan 0.000 0.467 10 V N 6.213 126.280 119.914 0.256 0.000 2.555 10 V HA 0.472 4.540 4.120 -0.087 0.000 0.302 10 V C -0.333 175.890 176.094 0.215 0.000 1.038 10 V CA -0.980 61.436 62.300 0.193 0.000 0.887 10 V CB 1.678 33.630 31.823 0.214 0.000 0.991 10 V HN 0.786 nan 8.190 nan 0.000 0.434 11 I N 4.452 125.076 120.570 0.090 0.000 2.530 11 I HA 0.559 4.677 4.170 -0.087 0.000 0.297 11 I C -1.156 174.962 176.117 0.002 0.000 1.011 11 I CA -0.768 60.584 61.300 0.087 0.000 1.107 11 I CB 1.692 39.686 38.000 -0.010 0.000 1.285 11 I HN 0.516 nan 8.210 nan 0.000 0.436 12 L N 7.881 129.133 121.223 0.048 0.000 2.282 12 L HA 0.531 4.819 4.340 -0.087 0.000 0.288 12 L C -0.891 175.910 176.870 -0.116 0.000 1.033 12 L CA -0.427 54.398 54.840 -0.025 0.000 0.807 12 L CB 1.329 43.411 42.059 0.038 0.000 1.209 12 L HN 0.485 nan 8.230 nan 0.000 0.423 13 L N 2.784 123.861 121.223 -0.243 0.000 2.354 13 L HA 0.970 5.258 4.340 -0.087 0.000 0.264 13 L C 0.053 176.456 176.870 -0.778 0.000 1.008 13 L CA -0.661 53.871 54.840 -0.512 0.000 0.819 13 L CB 2.246 44.069 42.059 -0.393 0.000 1.339 13 L HN 0.729 nan 8.230 nan 0.000 0.420 14 G N 0.483 108.438 108.800 -1.408 0.000 2.339 14 G HA2 0.136 4.044 3.960 -0.087 0.000 0.302 14 G HA3 0.136 4.044 3.960 -0.087 0.000 0.302 14 G C -1.999 172.572 174.900 -0.550 0.000 1.425 14 G CA -0.925 43.498 45.100 -1.129 0.000 0.899 14 G HN 0.412 nan 8.290 nan 0.000 0.619 15 D N -0.074 120.357 120.400 0.051 0.000 2.419 15 D HA 0.435 5.023 4.640 -0.087 0.000 0.236 15 D C 1.343 177.733 176.300 0.151 0.000 1.165 15 D CA 1.224 55.411 54.000 0.311 0.000 0.882 15 D CB 0.636 41.621 40.800 0.309 0.000 1.201 15 D HN 0.764 nan 8.370 nan 0.000 0.443 16 G N -0.406 108.506 108.800 0.186 0.000 2.321 16 G HA2 0.355 4.263 3.960 -0.087 0.000 0.237 16 G HA3 0.355 4.263 3.960 -0.087 0.000 0.237 16 G C 1.101 176.061 174.900 0.100 0.000 1.282 16 G CA 0.064 45.239 45.100 0.125 0.000 0.886 16 G HN 0.787 nan 8.290 nan 0.000 0.528 17 G N 0.011 108.857 108.800 0.076 0.000 2.175 17 G HA2 -0.236 3.672 3.960 -0.087 0.000 0.244 17 G HA3 -0.236 3.672 3.960 -0.087 0.000 0.244 17 G C 1.314 176.254 174.900 0.067 0.000 0.982 17 G CA 0.844 45.986 45.100 0.070 0.000 0.641 17 G HN 1.972 nan 8.290 nan 0.000 0.527 18 V N -1.997 117.952 119.914 0.059 0.000 3.041 18 V HA 0.522 4.590 4.120 -0.087 0.000 0.260 18 V C 1.898 178.006 176.094 0.024 0.000 1.105 18 V CA 1.865 64.191 62.300 0.044 0.000 1.125 18 V CB -0.144 31.702 31.823 0.039 0.000 0.730 18 V HN 2.269 nan 8.190 nan 0.000 0.479 19 G N -0.059 108.764 108.800 0.038 0.000 2.151 19 G HA2 -0.178 3.730 3.960 -0.087 0.000 0.140 19 G HA3 -0.178 3.730 3.960 -0.087 0.000 0.140 19 G C 0.527 175.460 174.900 0.054 0.000 1.020 19 G CA 0.206 45.342 45.100 0.060 0.000 0.688 19 G HN 0.460 nan 8.290 nan 0.000 0.500 20 K N 0.560 120.979 120.400 0.032 0.000 2.009 20 K HA -0.060 4.207 4.320 -0.087 0.000 0.210 20 K C 2.686 179.332 176.600 0.077 0.000 1.049 20 K CA 1.728 58.039 56.287 0.040 0.000 0.929 20 K CB -0.298 32.206 32.500 0.006 0.000 0.714 20 K HN 0.302 nan 8.250 nan 0.000 0.440 21 S N 0.591 116.327 115.700 0.059 0.000 2.368 21 S HA -0.141 4.276 4.470 -0.087 0.000 0.225 21 S C 2.051 176.689 174.600 0.062 0.000 1.030 21 S CA 1.729 59.959 58.200 0.050 0.000 0.999 21 S CB -0.204 63.010 63.200 0.023 0.000 0.844 21 S HN 0.216 nan 8.310 nan 0.000 0.459 22 S N 1.400 117.151 115.700 0.085 0.000 2.382 22 S HA 0.031 4.449 4.470 -0.087 0.000 0.228 22 S C 1.773 176.479 174.600 0.176 0.000 1.027 22 S CA 1.265 59.549 58.200 0.140 0.000 0.991 22 S CB -0.468 62.886 63.200 0.257 0.000 0.823 22 S HN 0.450 nan 8.310 nan 0.000 0.469 23 L N 0.822 122.144 121.223 0.166 0.000 2.017 23 L HA -0.094 4.194 4.340 -0.087 0.000 0.208 23 L C 2.590 179.612 176.870 0.254 0.000 1.073 23 L CA 1.375 56.343 54.840 0.214 0.000 0.745 23 L CB -0.398 41.777 42.059 0.192 0.000 0.894 23 L HN 0.366 nan 8.230 nan 0.000 0.432 24 M N -0.394 119.326 119.600 0.200 0.000 2.117 24 M HA -0.210 4.218 4.480 -0.087 0.000 0.262 24 M C 2.022 178.329 176.300 0.011 0.000 1.065 24 M CA 1.712 57.056 55.300 0.073 0.000 1.114 24 M CB -0.165 32.476 32.600 0.068 0.000 1.361 24 M HN 0.262 nan 8.290 nan 0.000 0.408 25 N N 0.277 118.996 118.700 0.032 0.000 2.142 25 N HA -0.187 4.501 4.740 -0.087 0.000 0.186 25 N C 1.796 177.319 175.510 0.021 0.000 1.023 25 N CA 1.299 54.348 53.050 -0.001 0.000 0.852 25 N CB -0.428 38.055 38.487 -0.007 0.000 0.998 25 N HN 0.319 nan 8.380 nan 0.000 0.424 26 R N 0.615 121.170 120.500 0.092 0.000 2.073 26 R HA -0.148 4.140 4.340 -0.087 0.000 0.234 26 R C 2.132 178.486 176.300 0.089 0.000 1.134 26 R CA 1.211 57.378 56.100 0.111 0.000 0.952 26 R CB -1.073 29.322 30.300 0.158 0.000 0.850 26 R HN 0.254 nan 8.270 nan 0.000 0.433 27 Y N -0.095 120.163 120.300 -0.069 0.000 2.145 27 Y HA -0.143 4.354 4.550 -0.089 0.000 0.286 27 Y C 1.919 177.718 175.900 -0.169 0.000 1.145 27 Y CA 1.808 59.812 58.100 -0.159 0.000 1.148 27 Y CB -0.405 37.787 38.460 -0.445 0.000 0.981 27 Y HN -0.055 nan 8.280 nan 0.000 0.507 28 V N -0.612 119.129 119.914 -0.288 0.000 2.535 28 V HA -0.154 3.914 4.120 -0.087 0.000 0.246 28 V C 2.137 178.095 176.094 -0.227 0.000 1.045 28 V CA 2.243 64.333 62.300 -0.351 0.000 1.058 28 V CB -0.748 30.930 31.823 -0.243 0.000 0.689 28 V HN 0.642 nan 8.190 nan 0.000 0.461 29 T N -4.251 110.222 114.554 -0.136 0.000 3.010 29 T HA 0.145 4.442 4.350 -0.087 0.000 0.257 29 T C 0.957 175.619 174.700 -0.063 0.000 1.020 29 T CA 0.474 62.516 62.100 -0.096 0.000 0.938 29 T CB -0.256 68.568 68.868 -0.073 0.000 1.049 29 T HN 0.323 nan 8.240 nan 0.000 0.522 30 N N 1.045 119.719 118.700 -0.044 0.000 2.725 30 N HA -0.161 4.527 4.740 -0.087 0.000 0.249 30 N C -0.970 174.553 175.510 0.021 0.000 1.103 30 N CA 0.874 53.919 53.050 -0.007 0.000 0.707 30 N CB -1.338 37.135 38.487 -0.023 0.000 1.043 30 N HN 0.722 nan 8.380 nan 0.000 0.553 31 K N -0.254 120.168 120.400 0.036 0.000 2.385 31 K HA 0.603 4.870 4.320 -0.087 0.000 0.248 31 K C -1.109 175.574 176.600 0.138 0.000 0.955 31 K CA -0.775 55.548 56.287 0.061 0.000 0.816 31 K CB 1.694 34.201 32.500 0.012 0.000 1.250 31 K HN 0.100 nan 8.250 nan 0.000 0.434 32 F N 1.682 121.625 119.950 -0.012 0.000 2.561 32 F HA 0.404 4.880 4.527 -0.085 0.000 0.313 32 F C -1.654 174.141 175.800 -0.009 0.000 1.126 32 F CA -0.459 57.536 58.000 -0.007 0.000 0.918 32 F CB 1.756 40.754 39.000 -0.002 0.000 1.199 32 F HN 0.421 nan 8.300 nan 0.000 0.444 33 D N 4.451 124.460 120.400 -0.651 0.000 2.764 33 D HA 0.159 4.747 4.640 -0.087 0.000 0.227 33 D C -0.686 175.252 176.300 -0.603 0.000 1.347 33 D CA 0.008 53.732 54.000 -0.461 0.000 0.953 33 D CB 2.334 43.013 40.800 -0.201 0.000 1.476 33 D HN 0.624 nan 8.370 nan 0.000 0.585 40 I N 1.807 122.382 120.570 0.009 0.000 3.265 40 I HA 0.507 4.624 4.170 -0.087 0.000 0.282 40 I C 1.694 177.841 176.117 0.050 0.000 1.207 40 I CA 0.692 62.012 61.300 0.033 0.000 1.449 40 I CB 0.401 38.417 38.000 0.027 0.000 1.121 40 I HN 0.517 nan 8.210 nan 0.000 0.442 41 G N -0.114 108.703 108.800 0.028 0.000 3.107 41 G HA2 0.517 4.425 3.960 -0.087 0.000 0.232 41 G HA3 0.517 4.425 3.960 -0.087 0.000 0.232 41 G C -0.788 174.134 174.900 0.038 0.000 1.339 41 G CA -0.351 44.770 45.100 0.035 0.000 1.033 41 G HN -0.200 nan 8.290 nan 0.000 0.567 42 V N 0.564 120.498 119.914 0.034 0.000 2.637 42 V HA 0.349 4.417 4.120 -0.087 0.000 0.296 42 V C 0.240 176.326 176.094 -0.012 0.000 1.046 42 V CA 0.212 62.547 62.300 0.058 0.000 1.066 42 V CB 1.123 32.978 31.823 0.054 0.000 0.968 42 V HN 0.753 nan 8.190 nan 0.000 0.483 43 E N 3.661 123.859 120.200 -0.004 0.000 2.314 43 E HA 0.675 4.973 4.350 -0.087 0.000 0.272 43 E C -1.739 174.780 176.600 -0.134 0.000 0.884 43 E CA -0.679 55.641 56.400 -0.132 0.000 0.753 43 E CB 2.111 31.738 29.700 -0.122 0.000 1.213 43 E HN 0.529 nan 8.360 nan 0.000 0.432 44 F N 1.966 121.616 119.950 -0.500 0.000 2.601 44 F HA 0.658 5.140 4.527 -0.075 0.000 0.309 44 F C -1.761 173.813 175.800 -0.377 0.000 1.089 44 F CA -1.089 56.543 58.000 -0.613 0.000 0.940 44 F CB 0.996 39.138 39.000 -1.430 0.000 1.273 44 F HN 0.248 nan 8.300 nan 0.000 0.450 45 L N 2.610 123.771 121.223 -0.105 0.000 2.354 45 L HA 0.545 4.833 4.340 -0.087 0.000 0.264 45 L C -1.002 175.858 176.870 -0.016 0.000 1.008 45 L CA -0.994 53.782 54.840 -0.108 0.000 0.819 45 L CB 2.444 44.436 42.059 -0.112 0.000 1.339 45 L HN 0.683 nan 8.230 nan 0.000 0.420 46 N N 1.824 120.503 118.700 -0.034 0.000 2.370 46 N HA 0.502 5.189 4.740 -0.087 0.000 0.303 46 N C -1.248 174.226 175.510 -0.060 0.000 1.103 46 N CA -0.656 52.396 53.050 0.004 0.000 0.848 46 N CB 2.958 41.462 38.487 0.027 0.000 1.235 46 N HN 0.437 nan 8.380 nan 0.000 0.496 47 K N 0.902 121.275 120.400 -0.045 0.000 2.535 47 K HA 0.243 4.511 4.320 -0.087 0.000 0.251 47 K C -1.764 174.803 176.600 -0.054 0.000 0.942 47 K CA -0.607 55.607 56.287 -0.122 0.000 0.798 47 K CB 1.495 33.832 32.500 -0.271 0.000 1.267 47 K HN 0.292 nan 8.250 nan 0.000 0.434 48 D N 4.036 124.390 120.400 -0.077 0.000 2.304 48 D HA 0.386 4.974 4.640 -0.087 0.000 0.250 48 D C -0.071 176.209 176.300 -0.034 0.000 1.107 48 D CA 0.020 53.995 54.000 -0.043 0.000 0.885 48 D CB 0.867 41.617 40.800 -0.083 0.000 1.192 48 D HN 0.532 nan 8.370 nan 0.000 0.436 49 L N -1.250 119.987 121.223 0.022 0.000 2.485 49 L HA 0.734 5.021 4.340 -0.087 0.000 0.245 49 L C -0.866 176.060 176.870 0.093 0.000 1.137 49 L CA -0.987 53.877 54.840 0.041 0.000 0.954 49 L CB 2.033 44.127 42.059 0.059 0.000 1.560 49 L HN 0.151 nan 8.230 nan 0.000 0.403 50 E N -0.060 120.201 120.200 0.103 0.000 2.321 50 E HA 0.683 4.981 4.350 -0.087 0.000 0.278 50 E C -2.092 174.568 176.600 0.100 0.000 0.902 50 E CA -0.692 55.806 56.400 0.163 0.000 0.758 50 E CB 3.027 32.855 29.700 0.214 0.000 1.213 50 E HN 0.529 nan 8.360 nan 0.000 0.426 51 V N 3.923 123.898 119.914 0.101 0.000 2.569 51 V HA 0.235 4.303 4.120 -0.087 0.000 0.301 51 V C -0.680 175.452 176.094 0.063 0.000 1.044 51 V CA -0.783 61.540 62.300 0.039 0.000 0.874 51 V CB 1.797 33.596 31.823 -0.041 0.000 1.002 51 V HN 0.939 nan 8.190 nan 0.000 0.424 52 D N 3.794 124.226 120.400 0.053 0.000 2.737 52 D HA -0.208 4.379 4.640 -0.087 0.000 0.233 52 D C 1.334 177.751 176.300 0.195 0.000 1.155 52 D CA 1.794 55.840 54.000 0.076 0.000 0.667 52 D CB -1.079 39.721 40.800 0.000 0.000 1.060 52 D HN 1.569 nan 8.370 nan 0.000 0.427 53 G N -0.682 108.210 108.800 0.154 0.000 2.162 53 G HA2 -0.338 3.570 3.960 -0.087 0.000 0.260 53 G HA3 -0.338 3.570 3.960 -0.087 0.000 0.260 53 G C -0.018 174.889 174.900 0.012 0.000 0.976 53 G CA 0.498 45.653 45.100 0.093 0.000 0.655 53 G HN 0.637 nan 8.290 nan 0.000 0.533 54 H N -0.448 118.593 119.070 -0.049 0.000 2.459 54 H HA 0.615 5.119 4.556 -0.088 0.000 0.332 54 H C 0.209 175.586 175.328 0.081 0.000 1.094 54 H CA -1.123 54.875 56.048 -0.084 0.000 1.224 54 H CB 0.476 30.234 29.762 -0.007 0.000 1.449 54 H HN 0.063 nan 8.280 nan 0.000 0.484 55 F N 2.522 122.547 119.950 0.125 0.000 2.529 55 F HA 0.270 4.745 4.527 -0.086 0.000 0.365 55 F C 0.864 176.749 175.800 0.142 0.000 1.102 55 F CA -0.553 57.507 58.000 0.100 0.000 1.271 55 F CB -0.083 38.955 39.000 0.062 0.000 1.120 55 F HN 0.275 nan 8.300 nan 0.000 0.579 56 V N -0.571 119.534 119.914 0.317 0.000 3.159 56 V HA 0.858 4.925 4.120 -0.087 0.000 0.308 56 V C -0.601 175.615 176.094 0.204 0.000 1.190 56 V CA -0.734 61.735 62.300 0.282 0.000 1.037 56 V CB 2.014 33.989 31.823 0.254 0.000 1.060 56 V HN 0.641 nan 8.190 nan 0.000 0.437 57 T N 3.824 118.523 114.554 0.242 0.000 2.848 57 T HA 0.590 4.888 4.350 -0.087 0.000 0.285 57 T C -0.606 174.239 174.700 0.243 0.000 0.995 57 T CA -0.274 61.933 62.100 0.179 0.000 0.970 57 T CB 1.472 70.424 68.868 0.140 0.000 0.976 57 T HN 0.958 nan 8.240 nan 0.000 0.441 58 M N 3.019 122.730 119.600 0.185 0.000 2.336 58 M HA 0.447 4.874 4.480 -0.087 0.000 0.342 58 M C -0.830 175.590 176.300 0.199 0.000 1.128 58 M CA -0.624 54.807 55.300 0.220 0.000 1.016 58 M CB 1.547 34.259 32.600 0.187 0.000 1.665 58 M HN 0.603 nan 8.290 nan 0.000 0.445 59 Q N 5.149 125.104 119.800 0.257 0.000 2.341 59 Q HA 0.512 4.800 4.340 -0.087 0.000 0.268 59 Q C -1.791 174.428 176.000 0.365 0.000 1.013 59 Q CA -0.464 55.507 55.803 0.281 0.000 0.798 59 Q CB 1.225 30.166 28.738 0.338 0.000 1.253 59 Q HN 0.766 nan 8.270 nan 0.000 0.457 60 I N 3.825 124.552 120.570 0.263 0.000 2.321 60 I HA 0.329 4.447 4.170 -0.087 0.000 0.291 60 I C -0.956 175.323 176.117 0.269 0.000 0.998 60 I CA -0.549 60.921 61.300 0.284 0.000 1.227 60 I CB 0.690 38.782 38.000 0.154 0.000 1.368 60 I HN 0.524 nan 8.210 nan 0.000 0.466 61 W N 5.011 126.409 121.300 0.163 0.000 2.478 61 W HA 0.353 4.972 4.660 -0.069 0.000 0.318 61 W C -0.088 176.512 176.519 0.135 0.000 1.062 61 W CA -0.388 57.059 57.345 0.169 0.000 1.210 61 W CB 1.014 30.548 29.460 0.124 0.000 1.325 61 W HN 0.296 nan 8.180 nan 0.000 0.496 62 D N 1.860 122.441 120.400 0.302 0.000 2.461 62 D HA 0.156 4.743 4.640 -0.087 0.000 0.240 62 D C 0.763 177.217 176.300 0.256 0.000 1.094 62 D CA -0.123 54.004 54.000 0.213 0.000 0.868 62 D CB 1.097 41.971 40.800 0.124 0.000 1.062 62 D HN 0.446 nan 8.370 nan 0.000 0.530 63 T N -0.065 114.670 114.554 0.301 0.000 3.122 63 T HA 0.248 4.546 4.350 -0.087 0.000 0.250 63 T C 1.118 176.001 174.700 0.305 0.000 1.067 63 T CA -0.325 61.999 62.100 0.373 0.000 0.966 63 T CB 0.236 69.432 68.868 0.547 0.000 1.002 63 T HN 0.312 nan 8.240 nan 0.000 0.542 64 A N 1.673 124.628 122.820 0.225 0.000 3.046 64 A HA 0.612 4.880 4.320 -0.087 0.000 0.259 64 A C 1.385 179.071 177.584 0.169 0.000 1.843 64 A CA -0.165 51.993 52.037 0.200 0.000 1.451 64 A CB -1.212 17.873 19.000 0.141 0.000 1.025 64 A HN 0.536 nan 8.150 nan 0.000 0.625 65 G N 0.089 108.996 108.800 0.179 0.000 2.679 65 G HA2 0.195 4.103 3.960 -0.087 0.000 0.158 65 G HA3 0.195 4.103 3.960 -0.087 0.000 0.158 65 G C 0.240 175.238 174.900 0.164 0.000 1.702 65 G CA -0.287 44.903 45.100 0.149 0.000 1.041 65 G HN 0.663 nan 8.290 nan 0.000 0.507 66 Q N 0.352 120.272 119.800 0.200 0.000 2.295 66 Q HA 0.258 4.545 4.340 -0.087 0.000 0.259 66 Q C 1.114 177.220 176.000 0.176 0.000 0.976 66 Q CA 0.071 56.002 55.803 0.214 0.000 0.923 66 Q CB 1.818 30.781 28.738 0.375 0.000 1.185 66 Q HN 0.759 nan 8.270 nan 0.000 0.410 67 E N 4.321 124.587 120.200 0.109 0.000 2.160 67 E HA -0.287 4.011 4.350 -0.087 0.000 0.195 67 E C 1.497 178.092 176.600 -0.009 0.000 0.991 67 E CA 1.714 58.158 56.400 0.073 0.000 0.810 67 E CB 0.044 29.779 29.700 0.058 0.000 0.742 67 E HN 0.628 nan 8.360 nan 0.000 0.466 68 R N -0.326 120.101 120.500 -0.121 0.000 2.241 68 R HA -0.079 4.208 4.340 -0.087 0.000 0.224 68 R C 0.512 176.555 176.300 -0.428 0.000 1.101 68 R CA 1.136 57.045 56.100 -0.317 0.000 0.995 68 R CB -0.391 29.612 30.300 -0.494 0.000 0.870 68 R HN 0.215 nan 8.270 nan 0.000 0.463 69 F N 2.142 122.114 119.950 0.037 0.000 2.684 69 F HA 0.336 4.825 4.527 -0.063 0.000 0.298 69 F C 1.759 177.578 175.800 0.031 0.000 1.120 69 F CA -1.058 56.963 58.000 0.035 0.000 1.332 69 F CB 0.271 39.298 39.000 0.045 0.000 0.986 69 F HN -0.002 nan 8.300 nan 0.000 0.524 70 R N -1.046 119.529 120.500 0.126 0.000 2.139 70 R HA -0.146 4.142 4.340 -0.087 0.000 0.243 70 R C 1.610 177.901 176.300 -0.014 0.000 1.145 70 R CA 1.821 57.964 56.100 0.071 0.000 0.976 70 R CB -1.063 29.258 30.300 0.035 0.000 0.866 70 R HN 0.079 nan 8.270 nan 0.000 0.449 71 S N 0.982 116.677 115.700 -0.008 0.000 2.447 71 S HA 0.071 4.489 4.470 -0.087 0.000 0.233 71 S C 1.675 176.257 174.600 -0.029 0.000 1.006 71 S CA 0.834 58.994 58.200 -0.066 0.000 0.957 71 S CB -0.055 63.140 63.200 -0.008 0.000 0.773 71 S HN 0.300 nan 8.310 nan 0.000 0.507 72 L N 0.977 122.247 121.223 0.078 0.000 2.567 72 L HA 0.151 4.439 4.340 -0.087 0.000 0.225 72 L C 2.355 179.342 176.870 0.194 0.000 1.119 72 L CA 0.250 55.164 54.840 0.123 0.000 0.871 72 L CB -0.176 41.977 42.059 0.158 0.000 1.036 72 L HN 0.322 nan 8.230 nan 0.000 0.459 73 R N -0.470 120.112 120.500 0.136 0.000 2.175 73 R HA -0.017 4.271 4.340 -0.087 0.000 0.202 73 R C 2.083 178.408 176.300 0.042 0.000 1.018 73 R CA 1.181 57.419 56.100 0.229 0.000 1.029 73 R CB -0.871 29.556 30.300 0.212 0.000 0.959 73 R HN 0.177 nan 8.270 nan 0.000 0.480 74 T N -1.174 113.170 114.554 -0.351 0.000 2.881 74 T HA 0.080 4.378 4.350 -0.087 0.000 0.270 74 T C -0.955 173.440 174.700 -0.510 0.000 1.068 74 T CA 0.291 61.868 62.100 -0.871 0.000 1.131 74 T CB -0.894 67.389 68.868 -0.974 0.000 0.871 74 T HN 0.156 nan 8.240 nan 0.000 0.479 75 P HA -0.017 nan 4.420 nan 0.000 0.218 75 P C 0.709 177.675 177.300 -0.557 0.000 1.146 75 P CA 0.864 63.691 63.100 -0.454 0.000 0.813 75 P CB -0.361 31.000 31.700 -0.565 0.000 0.778 76 F N -3.673 116.206 119.950 -0.119 0.000 2.811 76 F HA -0.008 4.490 4.527 -0.049 0.000 0.301 76 F C 1.845 177.581 175.800 -0.107 0.000 1.151 76 F CA 0.278 58.167 58.000 -0.185 0.000 1.412 76 F CB -0.560 38.387 39.000 -0.088 0.000 1.113 76 F HN -0.083 nan 8.300 nan 0.000 0.579 77 Y N 0.373 120.643 120.300 -0.050 0.000 2.242 77 Y HA -0.080 4.415 4.550 -0.091 0.000 0.291 77 Y C 1.766 177.599 175.900 -0.112 0.000 1.137 77 Y CA 0.272 58.368 58.100 -0.005 0.000 1.181 77 Y CB -0.914 37.550 38.460 0.008 0.000 0.989 77 Y HN -0.100 nan 8.280 nan 0.000 0.527 78 R N 0.378 120.857 120.500 -0.035 0.000 2.623 78 R HA 0.175 4.462 4.340 -0.087 0.000 0.271 78 R C 1.148 177.385 176.300 -0.106 0.000 1.043 78 R CA 1.181 57.216 56.100 -0.108 0.000 1.083 78 R CB -0.050 30.157 30.300 -0.154 0.000 0.974 78 R HN 0.619 nan 8.270 nan 0.000 0.436 79 G N 2.269 111.037 108.800 -0.053 0.000 2.176 79 G HA2 -0.272 3.636 3.960 -0.087 0.000 0.253 79 G HA3 -0.272 3.636 3.960 -0.087 0.000 0.253 79 G C -0.136 174.774 174.900 0.017 0.000 0.979 79 G CA 0.340 45.421 45.100 -0.032 0.000 0.641 79 G HN 0.641 nan 8.290 nan 0.000 0.530 80 S N 0.998 116.744 115.700 0.078 0.000 2.549 80 S HA 0.343 4.761 4.470 -0.087 0.000 0.286 80 S C 0.877 175.672 174.600 0.325 0.000 1.314 80 S CA 0.175 58.483 58.200 0.180 0.000 1.062 80 S CB 1.086 64.465 63.200 0.298 0.000 0.865 80 S HN 0.318 nan 8.310 nan 0.000 0.498 81 D N 0.371 120.893 120.400 0.203 0.000 2.355 81 D HA 0.123 4.711 4.640 -0.087 0.000 0.206 81 D C 0.391 176.611 176.300 -0.133 0.000 1.010 81 D CA 0.462 54.518 54.000 0.093 0.000 0.875 81 D CB 0.418 41.269 40.800 0.084 0.000 0.966 81 D HN 0.433 nan 8.370 nan 0.000 0.512 82 C N 0.217 119.492 119.300 -0.042 0.000 3.082 82 C HA 0.575 4.983 4.460 -0.087 0.000 0.324 82 C C -1.289 173.605 174.990 -0.159 0.000 1.210 82 C CA -0.924 57.959 59.018 -0.225 0.000 1.366 82 C CB 1.055 28.690 27.740 -0.175 0.000 1.756 82 C HN 0.358 nan 8.230 nan 0.000 0.485 83 C N 6.829 125.931 119.300 -0.330 0.000 2.369 83 C HA 0.670 5.078 4.460 -0.087 0.000 0.322 83 C C -0.836 174.040 174.990 -0.189 0.000 1.258 83 C CA -0.614 58.150 59.018 -0.424 0.000 1.487 83 C CB -0.062 27.122 27.740 -0.926 0.000 2.165 83 C HN 0.845 nan 8.230 nan 0.000 0.483 84 L N 7.402 128.542 121.223 -0.139 0.000 2.264 84 L HA 0.407 4.695 4.340 -0.087 0.000 0.287 84 L C -0.353 176.476 176.870 -0.069 0.000 1.039 84 L CA -0.173 54.608 54.840 -0.099 0.000 0.829 84 L CB 0.794 42.739 42.059 -0.191 0.000 1.211 84 L HN 0.622 nan 8.230 nan 0.000 0.427 85 L N 3.818 125.054 121.223 0.021 0.000 2.281 85 L HA 0.380 4.667 4.340 -0.087 0.000 0.285 85 L C 0.208 177.105 176.870 0.045 0.000 1.074 85 L CA -0.043 54.809 54.840 0.019 0.000 0.817 85 L CB 1.175 43.299 42.059 0.110 0.000 1.168 85 L HN 0.541 nan 8.230 nan 0.000 0.434 86 T N 3.572 118.105 114.554 -0.035 0.000 2.807 86 T HA 0.660 4.958 4.350 -0.087 0.000 0.279 86 T C -0.507 174.250 174.700 0.095 0.000 0.993 86 T CA -0.397 61.696 62.100 -0.013 0.000 0.970 86 T CB 1.255 70.063 68.868 -0.100 0.000 0.950 86 T HN 0.373 nan 8.240 nan 0.000 0.441 87 F N -0.307 119.660 119.950 0.029 0.000 2.664 87 F HA 0.887 5.362 4.527 -0.087 0.000 0.329 87 F C -0.308 175.533 175.800 0.069 0.000 1.090 87 F CA -1.385 56.654 58.000 0.064 0.000 0.978 87 F CB 1.315 40.396 39.000 0.135 0.000 1.378 87 F HN 0.433 nan 8.300 nan 0.000 0.495 88 S N 0.415 116.197 115.700 0.135 0.000 2.454 88 S HA 0.458 4.876 4.470 -0.087 0.000 0.306 88 S C 0.649 175.334 174.600 0.143 0.000 1.100 88 S CA -0.282 57.922 58.200 0.007 0.000 1.087 88 S CB 1.361 64.594 63.200 0.055 0.000 1.019 88 S HN 1.224 nan 8.310 nan 0.000 0.480 89 V N 1.807 121.731 119.914 0.018 0.000 3.141 89 V HA 0.038 4.106 4.120 -0.087 0.000 0.265 89 V C 1.413 177.566 176.094 0.097 0.000 1.126 89 V CA 1.662 64.038 62.300 0.127 0.000 1.141 89 V CB -0.743 31.109 31.823 0.049 0.000 0.743 89 V HN 0.898 nan 8.190 nan 0.000 0.492 90 D N -0.269 120.176 120.400 0.074 0.000 2.328 90 D HA 0.030 4.617 4.640 -0.087 0.000 0.221 90 D C 0.194 176.543 176.300 0.081 0.000 1.072 90 D CA 0.267 54.304 54.000 0.061 0.000 0.850 90 D CB 0.095 40.921 40.800 0.042 0.000 0.922 90 D HN 0.591 nan 8.370 nan 0.000 0.516 91 D N 0.450 120.925 120.400 0.124 0.000 2.330 91 D HA 0.048 4.636 4.640 -0.087 0.000 0.249 91 D C 1.048 177.446 176.300 0.164 0.000 1.306 91 D CA -0.330 53.749 54.000 0.132 0.000 0.956 91 D CB 1.459 42.343 40.800 0.139 0.000 1.261 91 D HN -0.093 nan 8.370 nan 0.000 0.544 92 S N 2.820 118.590 115.700 0.115 0.000 2.399 92 S HA -0.259 4.159 4.470 -0.087 0.000 0.231 92 S C 1.719 176.398 174.600 0.131 0.000 1.022 92 S CA 1.086 59.359 58.200 0.122 0.000 0.983 92 S CB -0.037 63.210 63.200 0.079 0.000 0.803 92 S HN 0.399 nan 8.310 nan 0.000 0.480 93 Q N 2.643 122.505 119.800 0.103 0.000 2.084 93 Q HA -0.115 4.173 4.340 -0.087 0.000 0.202 93 Q C 2.227 178.287 176.000 0.100 0.000 0.978 93 Q CA 2.284 58.135 55.803 0.080 0.000 0.844 93 Q CB -0.801 27.981 28.738 0.072 0.000 0.898 93 Q HN 0.789 nan 8.270 nan 0.000 0.426 94 S N -0.863 114.933 115.700 0.160 0.000 2.402 94 S HA -0.143 4.275 4.470 -0.087 0.000 0.229 94 S C 1.841 176.546 174.600 0.174 0.000 1.021 94 S CA 0.910 59.237 58.200 0.213 0.000 0.974 94 S CB -0.776 62.583 63.200 0.265 0.000 0.800 94 S HN 0.489 nan 8.310 nan 0.000 0.484 95 F N 2.761 122.651 119.950 -0.101 0.000 2.146 95 F HA 0.027 4.501 4.527 -0.088 0.000 0.298 95 F C 2.606 178.131 175.800 -0.457 0.000 1.096 95 F CA 1.537 59.209 58.000 -0.547 0.000 1.275 95 F CB -0.547 38.008 39.000 -0.741 0.000 1.008 95 F HN 0.114 nan 8.300 nan 0.000 0.480 96 Q N 0.322 119.924 119.800 -0.330 0.000 2.226 96 Q HA -0.195 4.093 4.340 -0.087 0.000 0.204 96 Q C 1.542 177.365 176.000 -0.296 0.000 0.975 96 Q CA 1.641 57.228 55.803 -0.360 0.000 0.866 96 Q CB -0.956 27.706 28.738 -0.127 0.000 0.915 96 Q HN 0.631 nan 8.270 nan 0.000 0.440 97 N N 0.062 118.665 118.700 -0.162 0.000 2.461 97 N HA 0.061 4.749 4.740 -0.087 0.000 0.188 97 N C 1.507 177.024 175.510 0.012 0.000 1.134 97 N CA -0.231 52.784 53.050 -0.059 0.000 0.878 97 N CB 0.128 38.664 38.487 0.081 0.000 0.972 97 N HN 0.140 nan 8.380 nan 0.000 0.456 98 L N -0.111 120.979 121.223 -0.221 0.000 2.042 98 L HA -0.208 4.080 4.340 -0.087 0.000 0.210 98 L C 2.557 179.426 176.870 -0.002 0.000 1.076 98 L CA 1.005 55.730 54.840 -0.191 0.000 0.749 98 L CB -0.542 40.987 42.059 -0.883 0.000 0.893 98 L HN 0.241 nan 8.230 nan 0.000 0.432 99 S N 0.157 115.846 115.700 -0.018 0.000 2.370 99 S HA -0.186 4.231 4.470 -0.087 0.000 0.226 99 S C 1.823 176.480 174.600 0.095 0.000 1.033 99 S CA 1.688 59.995 58.200 0.178 0.000 1.011 99 S CB -0.216 63.093 63.200 0.182 0.000 0.852 99 S HN 0.440 nan 8.310 nan 0.000 0.457 100 N N 0.185 118.886 118.700 0.001 0.000 2.244 100 N HA -0.045 4.643 4.740 -0.087 0.000 0.183 100 N C 1.295 176.776 175.510 -0.048 0.000 1.016 100 N CA 1.144 54.151 53.050 -0.072 0.000 0.866 100 N CB -0.570 37.800 38.487 -0.195 0.000 0.980 100 N HN 0.616 nan 8.380 nan 0.000 0.430 101 W N 1.882 123.226 121.300 0.074 0.000 2.358 101 W HA -0.057 4.550 4.660 -0.089 0.000 0.303 101 W C 2.485 179.106 176.519 0.170 0.000 1.208 101 W CA 0.643 58.063 57.345 0.125 0.000 1.274 101 W CB -0.061 29.448 29.460 0.082 0.000 1.138 101 W HN 0.065 nan 8.180 nan 0.000 0.515 102 K N 1.122 121.717 120.400 0.326 0.000 2.026 102 K HA -0.211 4.056 4.320 -0.087 0.000 0.208 102 K C 1.839 178.601 176.600 0.270 0.000 1.048 102 K CA 1.605 58.013 56.287 0.201 0.000 0.929 102 K CB -0.213 32.276 32.500 -0.019 0.000 0.713 102 K HN 0.033 nan 8.250 nan 0.000 0.439 103 K N 0.600 121.114 120.400 0.189 0.000 2.057 103 K HA -0.202 4.066 4.320 -0.087 0.000 0.207 103 K C 2.191 178.921 176.600 0.216 0.000 1.049 103 K CA 1.741 58.120 56.287 0.153 0.000 0.931 103 K CB -0.102 32.434 32.500 0.060 0.000 0.714 103 K HN 0.328 nan 8.250 nan 0.000 0.440 104 E N 0.414 120.780 120.200 0.277 0.000 2.051 104 E HA -0.224 4.074 4.350 -0.087 0.000 0.192 104 E C 1.889 178.843 176.600 0.590 0.000 0.991 104 E CA 1.085 57.747 56.400 0.437 0.000 0.799 104 E CB -0.112 29.845 29.700 0.428 0.000 0.748 104 E HN 0.242 nan 8.360 nan 0.000 0.449 105 F N 1.330 121.529 119.950 0.416 0.000 2.075 105 F HA -0.170 4.302 4.527 -0.091 0.000 0.297 105 F C 2.021 177.958 175.800 0.229 0.000 1.113 105 F CA 1.632 59.819 58.000 0.311 0.000 1.218 105 F CB -0.276 38.845 39.000 0.201 0.000 0.984 105 F HN 0.002 nan 8.300 nan 0.000 0.472 106 I N -0.900 119.785 120.570 0.192 0.000 2.208 106 I HA -0.335 3.783 4.170 -0.087 0.000 0.245 106 I C 2.277 178.349 176.117 -0.075 0.000 1.097 106 I CA 1.655 62.953 61.300 -0.003 0.000 1.363 106 I CB -0.685 37.416 38.000 0.169 0.000 1.051 106 I HN 0.264 nan 8.210 nan 0.000 0.413 107 Y N 0.846 121.070 120.300 -0.126 0.000 2.133 107 Y HA -0.286 4.212 4.550 -0.087 0.000 0.287 107 Y C 2.275 177.983 175.900 -0.321 0.000 1.134 107 Y CA 1.616 59.556 58.100 -0.267 0.000 1.133 107 Y CB -0.591 37.627 38.460 -0.405 0.000 0.987 107 Y HN 0.071 nan 8.280 nan 0.000 0.502 108 Y N -0.685 119.515 120.300 -0.166 0.000 2.475 108 Y HA 0.153 4.654 4.550 -0.082 0.000 0.289 108 Y C 2.441 178.168 175.900 -0.288 0.000 1.121 108 Y CA 0.734 58.656 58.100 -0.296 0.000 1.257 108 Y CB -0.703 37.670 38.460 -0.145 0.000 1.026 108 Y HN 0.217 nan 8.280 nan 0.000 0.555 109 A N -0.621 122.065 122.820 -0.224 0.000 2.169 109 A HA -0.002 4.265 4.320 -0.087 0.000 0.212 109 A C 0.466 177.832 177.584 -0.364 0.000 1.153 109 A CA 0.873 52.668 52.037 -0.404 0.000 0.756 109 A CB -0.419 17.931 19.000 -1.082 0.000 0.813 109 A HN 0.363 nan 8.150 nan 0.000 0.471 110 D N -0.838 119.353 120.400 -0.348 0.000 2.737 110 D HA -0.123 4.464 4.640 -0.087 0.000 0.238 110 D C -0.543 175.627 176.300 -0.218 0.000 1.157 110 D CA 0.626 54.465 54.000 -0.268 0.000 0.694 110 D CB -1.700 38.962 40.800 -0.229 0.000 1.021 110 D HN 0.171 nan 8.370 nan 0.000 0.420 111 V N 2.432 122.191 119.914 -0.259 0.000 2.446 111 V HA 0.005 4.073 4.120 -0.087 0.000 0.276 111 V C 1.868 177.930 176.094 -0.054 0.000 1.030 111 V CA 0.401 62.585 62.300 -0.194 0.000 1.033 111 V CB 1.281 32.940 31.823 -0.273 0.000 0.993 111 V HN 0.285 nan 8.190 nan 0.000 0.477 112 K N 2.591 122.985 120.400 -0.010 0.000 2.243 112 K HA 0.064 4.332 4.320 -0.087 0.000 0.201 112 K C 0.512 177.144 176.600 0.053 0.000 1.051 112 K CA 0.623 56.919 56.287 0.014 0.000 0.970 112 K CB 0.317 32.823 32.500 0.009 0.000 0.755 112 K HN 0.504 nan 8.250 nan 0.000 0.465 113 E N 0.384 120.643 120.200 0.097 0.000 3.568 113 E HA 0.118 4.415 4.350 -0.087 0.000 0.213 113 E C -2.220 174.499 176.600 0.198 0.000 1.197 113 E CA -1.874 54.602 56.400 0.128 0.000 1.126 113 E CB 1.234 31.009 29.700 0.124 0.000 1.285 113 E HN 0.026 nan 8.360 nan 0.000 0.418 114 P HA -0.124 nan 4.420 nan 0.000 0.220 114 P C 0.657 178.165 177.300 0.348 0.000 1.148 114 P CA 0.960 64.231 63.100 0.285 0.000 0.803 114 P CB 0.538 32.367 31.700 0.215 0.000 0.782 115 E N 0.204 120.544 120.200 0.232 0.000 2.268 115 E HA -0.106 4.192 4.350 -0.087 0.000 0.195 115 E C 1.936 178.671 176.600 0.226 0.000 0.995 115 E CA 1.538 58.057 56.400 0.199 0.000 0.836 115 E CB -0.838 28.931 29.700 0.115 0.000 0.763 115 E HN 0.388 nan 8.360 nan 0.000 0.491 116 S N -0.686 115.155 115.700 0.235 0.000 2.512 116 S HA 0.125 4.542 4.470 -0.087 0.000 0.216 116 S C 0.348 175.077 174.600 0.215 0.000 1.006 116 S CA -0.737 57.579 58.200 0.194 0.000 0.915 116 S CB -0.244 63.034 63.200 0.131 0.000 0.824 116 S HN 0.160 nan 8.310 nan 0.000 0.497 117 F N 4.925 124.979 119.950 0.172 0.000 2.484 117 F HA 0.457 4.931 4.527 -0.089 0.000 0.360 117 F C -2.504 173.297 175.800 0.001 0.000 1.101 117 F CA -2.143 55.900 58.000 0.072 0.000 1.251 117 F CB 0.660 39.707 39.000 0.078 0.000 1.132 117 F HN 0.033 nan 8.300 nan 0.000 0.570 118 P HA 0.209 nan 4.420 nan 0.000 0.282 118 P C -1.360 175.613 177.300 -0.545 0.000 1.262 118 P CA 0.188 63.052 63.100 -0.394 0.000 0.773 118 P CB 0.386 31.847 31.700 -0.398 0.000 0.879 119 F N 1.444 121.244 119.950 -0.250 0.000 2.522 119 F HA 0.518 4.993 4.527 -0.088 0.000 0.324 119 F C 0.148 175.795 175.800 -0.256 0.000 1.077 119 F CA -0.933 56.820 58.000 -0.411 0.000 0.944 119 F CB 1.980 40.408 39.000 -0.952 0.000 1.175 119 F HN -0.016 nan 8.300 nan 0.000 0.468 120 V N 4.279 124.223 119.914 0.050 0.000 2.588 120 V HA 0.461 4.529 4.120 -0.087 0.000 0.304 120 V C -0.592 175.617 176.094 0.192 0.000 1.042 120 V CA -0.743 61.646 62.300 0.147 0.000 0.877 120 V CB 1.993 33.861 31.823 0.075 0.000 0.996 120 V HN 0.418 nan 8.190 nan 0.000 0.425 121 I N 5.554 126.327 120.570 0.338 0.000 2.354 121 I HA 0.496 4.614 4.170 -0.087 0.000 0.292 121 I C -0.389 175.963 176.117 0.390 0.000 0.989 121 I CA -0.467 61.084 61.300 0.418 0.000 1.188 121 I CB 1.536 39.910 38.000 0.623 0.000 1.342 121 I HN 0.394 nan 8.210 nan 0.000 0.457 122 L N 5.280 126.633 121.223 0.216 0.000 2.325 122 L HA 0.585 4.873 4.340 -0.087 0.000 0.281 122 L C 0.550 177.279 176.870 -0.235 0.000 1.004 122 L CA -0.612 54.224 54.840 -0.008 0.000 0.823 122 L CB 1.951 43.928 42.059 -0.137 0.000 1.236 122 L HN 0.712 nan 8.230 nan 0.000 0.415 123 G N 1.666 110.230 108.800 -0.392 0.000 2.607 123 G HA2 0.253 4.161 3.960 -0.087 0.000 0.332 123 G HA3 0.253 4.161 3.960 -0.087 0.000 0.332 123 G C -0.474 174.113 174.900 -0.521 0.000 1.046 123 G CA -0.277 44.239 45.100 -0.974 0.000 1.099 123 G HN 0.553 nan 8.290 nan 0.000 0.451 124 N N 1.216 119.635 118.700 -0.468 0.000 2.458 124 N HA 0.319 5.007 4.740 -0.087 0.000 0.271 124 N C 0.632 176.042 175.510 -0.166 0.000 1.210 124 N CA -0.460 52.445 53.050 -0.241 0.000 0.978 124 N CB 0.511 38.897 38.487 -0.168 0.000 1.206 124 N HN 0.488 nan 8.380 nan 0.000 0.536 125 K N 0.148 120.479 120.400 -0.115 0.000 3.218 125 K HA -0.139 4.128 4.320 -0.087 0.000 0.276 125 K C 0.696 177.250 176.600 -0.076 0.000 1.173 125 K CA 0.793 57.030 56.287 -0.083 0.000 0.812 125 K CB -2.229 30.245 32.500 -0.043 0.000 1.275 125 K HN 0.650 nan 8.250 nan 0.000 0.504 126 I N -1.528 118.989 120.570 -0.088 0.000 3.176 126 I HA -0.119 3.998 4.170 -0.087 0.000 0.275 126 I C 1.714 177.798 176.117 -0.056 0.000 1.298 126 I CA 1.152 62.413 61.300 -0.064 0.000 1.445 126 I CB -0.247 37.714 38.000 -0.065 0.000 1.075 126 I HN 0.169 nan 8.210 nan 0.000 0.482 127 D N 2.143 122.499 120.400 -0.072 0.000 2.350 127 D HA -0.087 4.501 4.640 -0.087 0.000 0.216 127 D C 0.880 177.153 176.300 -0.045 0.000 0.968 127 D CA 0.466 54.426 54.000 -0.066 0.000 0.894 127 D CB -0.066 40.675 40.800 -0.099 0.000 0.909 127 D HN 0.467 nan 8.370 nan 0.000 0.520 128 I N 2.037 122.586 120.570 -0.036 0.000 2.325 128 I HA -0.036 4.082 4.170 -0.087 0.000 0.291 128 I C 1.406 177.516 176.117 -0.011 0.000 1.019 128 I CA -0.471 60.818 61.300 -0.017 0.000 1.302 128 I CB 1.727 39.723 38.000 -0.008 0.000 1.401 128 I HN -0.123 nan 8.210 nan 0.000 0.485 129 S N 3.884 119.580 115.700 -0.007 0.000 2.387 129 S HA -0.099 4.318 4.470 -0.087 0.000 0.226 129 S C 0.510 175.110 174.600 0.001 0.000 1.026 129 S CA 0.505 58.702 58.200 -0.004 0.000 0.972 129 S CB -0.426 62.772 63.200 -0.003 0.000 0.814 129 S HN 0.649 nan 8.310 nan 0.000 0.477 130 E N 2.114 122.316 120.200 0.004 0.000 2.003 130 E HA 0.360 4.658 4.350 -0.087 0.000 0.279 130 E C -0.186 176.421 176.600 0.012 0.000 1.132 130 E CA 0.056 56.461 56.400 0.008 0.000 0.888 130 E CB 0.263 29.969 29.700 0.011 0.000 1.056 130 E HN 0.337 nan 8.360 nan 0.000 0.399 131 R N 1.907 122.414 120.500 0.010 0.000 2.643 131 R HA 0.303 4.591 4.340 -0.087 0.000 0.272 131 R C 0.649 176.957 176.300 0.013 0.000 0.995 131 R CA -0.462 55.647 56.100 0.014 0.000 1.032 131 R CB 1.057 31.363 30.300 0.010 0.000 1.126 131 R HN 0.512 nan 8.270 nan 0.000 0.505 132 Q N 0.153 119.964 119.800 0.019 0.000 2.246 132 Q HA 0.186 4.474 4.340 -0.087 0.000 0.222 132 Q C -0.509 175.474 176.000 -0.029 0.000 0.851 132 Q CA 0.196 56.004 55.803 0.010 0.000 0.945 132 Q CB 1.449 30.207 28.738 0.033 0.000 1.122 132 Q HN 0.245 nan 8.270 nan 0.000 0.508 133 V N 1.726 121.608 119.914 -0.053 0.000 2.483 133 V HA 0.256 4.324 4.120 -0.087 0.000 0.297 133 V C -0.020 176.001 176.094 -0.122 0.000 1.027 133 V CA -0.854 61.331 62.300 -0.191 0.000 0.855 133 V CB 1.667 33.287 31.823 -0.338 0.000 0.995 133 V HN 0.187 nan 8.190 nan 0.000 0.424 134 S N 2.616 118.235 115.700 -0.135 0.000 2.617 134 S HA 0.224 4.642 4.470 -0.087 0.000 0.269 134 S C 1.218 175.786 174.600 -0.054 0.000 1.292 134 S CA 0.129 58.291 58.200 -0.064 0.000 1.010 134 S CB 1.342 64.514 63.200 -0.046 0.000 0.944 134 S HN 0.686 nan 8.310 nan 0.000 0.536 135 T N 1.637 116.203 114.554 0.020 0.000 2.684 135 T HA -0.144 4.154 4.350 -0.087 0.000 0.267 135 T C 1.564 176.275 174.700 0.019 0.000 1.036 135 T CA 2.097 64.248 62.100 0.085 0.000 1.148 135 T CB -0.565 68.369 68.868 0.109 0.000 0.863 135 T HN 0.788 nan 8.240 nan 0.000 0.436 136 E N 0.618 120.817 120.200 -0.001 0.000 2.110 136 E HA -0.168 4.130 4.350 -0.087 0.000 0.193 136 E C 2.360 178.942 176.600 -0.029 0.000 0.988 136 E CA 1.197 57.592 56.400 -0.008 0.000 0.804 136 E CB -0.096 29.603 29.700 -0.002 0.000 0.745 136 E HN 0.703 nan 8.360 nan 0.000 0.458 137 E N 0.906 121.068 120.200 -0.064 0.000 2.072 137 E HA -0.181 4.117 4.350 -0.087 0.000 0.191 137 E C 2.030 178.595 176.600 -0.058 0.000 0.985 137 E CA 1.074 57.439 56.400 -0.058 0.000 0.801 137 E CB -0.105 29.520 29.700 -0.125 0.000 0.750 137 E HN 0.192 nan 8.360 nan 0.000 0.452 138 A N 0.978 123.650 122.820 -0.246 0.000 1.898 138 A HA -0.204 4.064 4.320 -0.087 0.000 0.216 138 A C 2.151 179.591 177.584 -0.240 0.000 1.181 138 A CA 1.608 53.471 52.037 -0.291 0.000 0.620 138 A CB -0.512 18.182 19.000 -0.510 0.000 0.819 138 A HN 0.369 nan 8.150 nan 0.000 0.442 139 Q N -0.568 119.093 119.800 -0.233 0.000 2.124 139 Q HA -0.063 4.225 4.340 -0.087 0.000 0.202 139 Q C 2.399 178.394 176.000 -0.008 0.000 0.977 139 Q CA 1.338 57.075 55.803 -0.110 0.000 0.850 139 Q CB -0.396 28.337 28.738 -0.009 0.000 0.901 139 Q HN 0.680 nan 8.270 nan 0.000 0.429 140 A N 0.213 123.047 122.820 0.023 0.000 1.902 140 A HA -0.213 4.055 4.320 -0.087 0.000 0.217 140 A C 1.735 179.353 177.584 0.056 0.000 1.181 140 A CA 1.277 53.334 52.037 0.033 0.000 0.623 140 A CB -1.044 17.983 19.000 0.044 0.000 0.818 140 A HN 0.651 nan 8.150 nan 0.000 0.443 141 W N 0.189 121.482 121.300 -0.011 0.000 2.355 141 W HA -0.244 4.364 4.660 -0.087 0.000 0.309 141 W C 2.346 178.837 176.519 -0.047 0.000 1.206 141 W CA 2.015 59.348 57.345 -0.021 0.000 1.284 141 W CB -0.561 28.908 29.460 0.014 0.000 1.145 141 W HN 0.373 nan 8.180 nan 0.000 0.502 142 C N 0.343 119.764 119.300 0.200 0.000 2.429 142 C HA -0.153 4.255 4.460 -0.087 0.000 0.277 142 C C 2.673 177.549 174.990 -0.191 0.000 1.262 142 C CA 1.226 60.284 59.018 0.066 0.000 1.733 142 C CB -1.430 26.436 27.740 0.210 0.000 2.010 142 C HN 0.331 nan 8.230 nan 0.000 0.483 143 R N 0.717 121.136 120.500 -0.135 0.000 2.096 143 R HA -0.113 4.175 4.340 -0.087 0.000 0.235 143 R C 1.213 177.364 176.300 -0.248 0.000 1.127 143 R CA 1.440 57.444 56.100 -0.160 0.000 0.968 143 R CB -0.345 29.899 30.300 -0.094 0.000 0.861 143 R HN 0.562 nan 8.270 nan 0.000 0.440 144 D N -0.590 119.627 120.400 -0.304 0.000 2.350 144 D HA 0.002 4.589 4.640 -0.087 0.000 0.213 144 D C 0.025 176.042 176.300 -0.471 0.000 1.031 144 D CA 0.653 54.459 54.000 -0.324 0.000 0.861 144 D CB 0.158 40.807 40.800 -0.252 0.000 0.926 144 D HN 0.158 nan 8.370 nan 0.000 0.520 145 N N -0.778 117.502 118.700 -0.700 0.000 2.433 145 N HA 0.382 5.069 4.740 -0.087 0.000 0.270 145 N C 0.666 175.710 175.510 -0.778 0.000 1.354 145 N CA -0.016 52.552 53.050 -0.803 0.000 0.889 145 N CB 1.690 39.285 38.487 -1.486 0.000 1.285 145 N HN 0.048 nan 8.380 nan 0.000 0.503 146 G N 0.509 108.864 108.800 -0.742 0.000 2.273 146 G HA2 -0.200 3.707 3.960 -0.087 0.000 0.162 146 G HA3 -0.200 3.707 3.960 -0.087 0.000 0.162 146 G C -0.084 174.330 174.900 -0.811 0.000 1.006 146 G CA -0.245 44.319 45.100 -0.894 0.000 0.704 146 G HN 0.314 nan 8.290 nan 0.000 0.487 147 D N -0.958 119.077 120.400 -0.609 0.000 2.699 147 D HA -0.172 4.416 4.640 -0.087 0.000 0.239 147 D C 0.073 176.280 176.300 -0.155 0.000 1.136 147 D CA 0.737 54.562 54.000 -0.291 0.000 0.668 147 D CB -1.558 39.140 40.800 -0.170 0.000 1.060 147 D HN 0.571 nan 8.370 nan 0.000 0.429 148 Y N -0.728 119.609 120.300 0.062 0.000 2.301 148 Y HA 0.452 4.951 4.550 -0.085 0.000 0.328 148 Y C -1.292 174.689 175.900 0.134 0.000 1.242 148 Y CA -2.338 55.843 58.100 0.136 0.000 1.323 148 Y CB -0.153 38.440 38.460 0.221 0.000 1.266 148 Y HN 0.012 nan 8.280 nan 0.000 0.527 149 P HA 0.014 nan 4.420 nan 0.000 0.268 149 P C -1.354 176.066 177.300 0.201 0.000 1.205 149 P CA 0.176 63.368 63.100 0.152 0.000 0.771 149 P CB 0.274 32.087 31.700 0.189 0.000 0.858 150 Y N 3.401 123.598 120.300 -0.173 0.000 2.391 150 Y HA 0.605 5.103 4.550 -0.088 0.000 0.341 150 Y C -1.630 173.989 175.900 -0.468 0.000 0.965 150 Y CA -1.327 56.715 58.100 -0.098 0.000 1.067 150 Y CB 0.932 39.417 38.460 0.042 0.000 1.199 150 Y HN 0.192 nan 8.280 nan 0.000 0.450 151 F N 3.903 123.497 119.950 -0.593 0.000 2.529 151 F HA 0.406 4.882 4.527 -0.086 0.000 0.320 151 F C -0.144 175.168 175.800 -0.813 0.000 1.118 151 F CA -0.943 56.701 58.000 -0.593 0.000 0.915 151 F CB 1.805 40.613 39.000 -0.320 0.000 1.161 151 F HN 0.375 nan 8.300 nan 0.000 0.445 152 E N 2.506 122.406 120.200 -0.499 0.000 2.152 152 E HA 0.299 4.597 4.350 -0.087 0.000 0.285 152 E C -0.315 176.188 176.600 -0.162 0.000 1.043 152 E CA -0.259 55.953 56.400 -0.313 0.000 0.839 152 E CB 1.266 30.848 29.700 -0.197 0.000 1.069 152 E HN 0.675 nan 8.360 nan 0.000 0.399 153 T N -0.436 114.020 114.554 -0.164 0.000 2.924 153 T HA 0.518 4.816 4.350 -0.087 0.000 0.291 153 T C -0.200 174.429 174.700 -0.120 0.000 1.045 153 T CA -0.919 61.105 62.100 -0.126 0.000 1.015 153 T CB 1.931 70.715 68.868 -0.140 0.000 1.103 153 T HN 0.167 nan 8.240 nan 0.000 0.496 154 S N -0.225 115.412 115.700 -0.105 0.000 2.779 154 S HA 0.581 4.998 4.470 -0.087 0.000 0.293 154 S C 1.083 175.605 174.600 -0.131 0.000 1.150 154 S CA -0.195 57.928 58.200 -0.128 0.000 1.057 154 S CB 0.615 63.733 63.200 -0.138 0.000 1.021 154 S HN 1.098 nan 8.310 nan 0.000 0.485 155 A N 4.806 127.555 122.820 -0.117 0.000 1.972 155 A HA -0.042 4.225 4.320 -0.087 0.000 0.219 155 A C 1.962 179.356 177.584 -0.316 0.000 1.169 155 A CA 1.643 53.641 52.037 -0.065 0.000 0.635 155 A CB -0.404 18.669 19.000 0.122 0.000 0.810 155 A HN 0.804 nan 8.150 nan 0.000 0.446 156 K N -0.149 119.822 120.400 -0.716 0.000 2.097 156 K HA -0.183 4.085 4.320 -0.087 0.000 0.205 156 K C 0.996 177.292 176.600 -0.507 0.000 1.050 156 K CA 1.731 57.281 56.287 -1.227 0.000 0.938 156 K CB -0.036 31.818 32.500 -1.077 0.000 0.718 156 K HN 0.605 nan 8.250 nan 0.000 0.442 157 D N -1.951 118.281 120.400 -0.280 0.000 2.469 157 D HA 0.150 4.738 4.640 -0.087 0.000 0.213 157 D C 0.496 176.744 176.300 -0.086 0.000 1.135 157 D CA 0.579 54.491 54.000 -0.146 0.000 0.834 157 D CB 0.761 41.489 40.800 -0.120 0.000 1.009 157 D HN 0.172 nan 8.370 nan 0.000 0.507 158 A N -0.663 122.111 122.820 -0.077 0.000 3.383 158 A HA -0.188 4.080 4.320 -0.087 0.000 0.264 158 A C 0.893 178.461 177.584 -0.026 0.000 1.154 158 A CA 1.102 53.123 52.037 -0.025 0.000 1.179 158 A CB -2.853 16.147 19.000 0.000 0.000 1.133 158 A HN 0.327 nan 8.150 nan 0.000 0.933 159 T N 1.612 116.138 114.554 -0.047 0.000 2.822 159 T HA 0.310 4.608 4.350 -0.087 0.000 0.288 159 T C 1.063 175.738 174.700 -0.041 0.000 0.991 159 T CA 0.897 62.974 62.100 -0.039 0.000 1.176 159 T CB 0.001 68.839 68.868 -0.050 0.000 0.951 159 T HN 0.801 nan 8.240 nan 0.000 0.526 160 N N 1.319 120.002 118.700 -0.028 0.000 2.778 160 N HA -0.177 4.510 4.740 -0.087 0.000 0.249 160 N C 1.092 176.525 175.510 -0.129 0.000 1.069 160 N CA 0.784 53.809 53.050 -0.041 0.000 0.831 160 N CB -1.489 37.010 38.487 0.020 0.000 1.142 160 N HN 0.460 nan 8.380 nan 0.000 0.573 161 V N 0.027 119.899 119.914 -0.069 0.000 2.283 161 V HA -0.139 3.929 4.120 -0.087 0.000 0.243 161 V C 2.444 178.500 176.094 -0.064 0.000 1.039 161 V CA 2.298 64.572 62.300 -0.044 0.000 1.016 161 V CB -0.683 31.189 31.823 0.081 0.000 0.650 161 V HN 0.509 nan 8.190 nan 0.000 0.449 162 A N 0.049 122.877 122.820 0.013 0.000 1.933 162 A HA -0.111 4.157 4.320 -0.087 0.000 0.218 162 A C 2.404 179.888 177.584 -0.166 0.000 1.175 162 A CA 2.047 54.087 52.037 0.004 0.000 0.628 162 A CB -0.790 18.321 19.000 0.185 0.000 0.814 162 A HN 0.574 nan 8.150 nan 0.000 0.444 163 A N -0.125 122.574 122.820 -0.203 0.000 1.940 163 A HA 0.125 4.393 4.320 -0.087 0.000 0.219 163 A C 2.479 179.621 177.584 -0.737 0.000 1.176 163 A CA 2.133 53.987 52.037 -0.305 0.000 0.631 163 A CB -0.927 17.982 19.000 -0.152 0.000 0.814 163 A HN 1.034 nan 8.150 nan 0.000 0.446 164 A N -1.243 120.960 122.820 -1.027 0.000 1.898 164 A HA 0.059 4.327 4.320 -0.087 0.000 0.216 164 A C 1.928 179.003 177.584 -0.847 0.000 1.181 164 A CA 1.433 52.617 52.037 -1.422 0.000 0.620 164 A CB -0.692 17.647 19.000 -1.103 0.000 0.819 164 A HN 0.450 nan 8.150 nan 0.000 0.442 165 F N 0.264 119.831 119.950 -0.638 0.000 2.186 165 F HA -0.060 4.415 4.527 -0.087 0.000 0.299 165 F C 2.372 177.941 175.800 -0.385 0.000 1.090 165 F CA 1.600 59.262 58.000 -0.564 0.000 1.307 165 F CB -0.350 38.020 39.000 -1.050 0.000 1.019 165 F HN 0.293 nan 8.300 nan 0.000 0.489 166 E N -0.196 119.896 120.200 -0.180 0.000 2.110 166 E HA -0.247 4.051 4.350 -0.087 0.000 0.193 166 E C 1.984 178.516 176.600 -0.114 0.000 0.988 166 E CA 1.309 57.649 56.400 -0.100 0.000 0.804 166 E CB -0.143 29.521 29.700 -0.060 0.000 0.745 166 E HN 0.262 nan 8.360 nan 0.000 0.458 167 E N 0.956 121.059 120.200 -0.162 0.000 2.150 167 E HA -0.132 4.166 4.350 -0.087 0.000 0.193 167 E C 1.812 178.373 176.600 -0.064 0.000 0.985 167 E CA 1.199 57.566 56.400 -0.056 0.000 0.814 167 E CB -0.186 29.559 29.700 0.074 0.000 0.752 167 E HN 0.234 nan 8.360 nan 0.000 0.466 168 A N 0.122 122.869 122.820 -0.121 0.000 1.883 168 A HA -0.178 4.090 4.320 -0.087 0.000 0.217 168 A C 2.497 180.024 177.584 -0.096 0.000 1.186 168 A CA 1.831 53.811 52.037 -0.096 0.000 0.624 168 A CB -0.898 18.045 19.000 -0.095 0.000 0.822 168 A HN 0.209 nan 8.150 nan 0.000 0.444 169 V N -0.028 119.801 119.914 -0.141 0.000 2.358 169 V HA -0.221 3.846 4.120 -0.087 0.000 0.246 169 V C 2.667 178.622 176.094 -0.231 0.000 1.047 169 V CA 2.297 64.420 62.300 -0.296 0.000 1.035 169 V CB -0.821 30.741 31.823 -0.434 0.000 0.658 169 V HN 0.646 nan 8.190 nan 0.000 0.452 170 R N 0.725 121.145 120.500 -0.134 0.000 2.091 170 R HA -0.132 4.156 4.340 -0.087 0.000 0.238 170 R C 2.280 178.557 176.300 -0.039 0.000 1.136 170 R CA 1.577 57.632 56.100 -0.074 0.000 0.959 170 R CB -0.483 29.798 30.300 -0.032 0.000 0.856 170 R HN 0.307 nan 8.270 nan 0.000 0.437 171 R N -0.118 120.363 120.500 -0.033 0.000 2.115 171 R HA -0.012 4.275 4.340 -0.087 0.000 0.230 171 R C 2.192 178.467 176.300 -0.042 0.000 1.111 171 R CA 1.240 57.325 56.100 -0.024 0.000 0.976 171 R CB -0.792 29.494 30.300 -0.023 0.000 0.870 171 R HN 0.205 nan 8.270 nan 0.000 0.445 172 V N 1.650 121.546 119.914 -0.028 0.000 2.307 172 V HA -0.204 3.864 4.120 -0.087 0.000 0.245 172 V C 2.535 178.685 176.094 0.093 0.000 1.045 172 V CA 1.482 63.807 62.300 0.042 0.000 1.024 172 V CB -0.526 31.445 31.823 0.246 0.000 0.651 172 V HN 0.178 nan 8.190 nan 0.000 0.449 173 L N 0.432 121.717 121.223 0.103 0.000 2.079 173 L HA -0.187 4.101 4.340 -0.087 0.000 0.210 173 L C 2.589 179.479 176.870 0.034 0.000 1.081 173 L CA 1.624 56.516 54.840 0.087 0.000 0.752 173 L CB -0.781 41.297 42.059 0.031 0.000 0.896 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 A N -1.468 121.360 122.820 0.014 0.000 2.225 174 A HA -0.047 4.221 4.320 -0.087 0.000 0.215 174 A C 1.365 178.954 177.584 0.008 0.000 1.164 174 A CA 1.110 53.153 52.037 0.009 0.000 0.710 174 A CB -0.508 18.498 19.000 0.010 0.000 0.780 174 A HN 0.348 nan 8.150 nan 0.000 0.473 175 T N 0.000 114.556 114.554 0.003 0.000 3.816 175 T HA 0.000 4.298 4.350 -0.087 0.000 0.228 175 T CA 0.000 62.103 62.100 0.005 0.000 1.349 175 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658