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 2dya_1_B DATA FIRST_RESID 5 DATA SEQUENCE SETERTLVII KPDAVVRGLI GEIISRFEKK GLKIVGMKMI WIDRELAEKH DATA SEQUENCE YEEHREKPFF KALIDYITKT PVVVMVLEGR YAVEVVRKMA GATDPKDAAP DATA SEQUENCE GTIRGDFGLE VSDAICNVIH ASDSKESAER EISLFFKPEE LFEYPRAADW DATA SEQUENCE FYKKG 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.490 174.600 -0.184 0.000 1.055 5 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 5 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 6 E N 1.272 121.308 120.200 -0.273 0.000 2.371 6 E HA 0.038 4.389 4.350 0.001 0.000 0.194 6 E C 0.050 176.378 176.600 -0.453 0.000 1.012 6 E CA 0.420 56.485 56.400 -0.558 0.000 0.860 6 E CB 0.035 29.318 29.700 -0.695 0.000 0.811 6 E HN 0.577 nan 8.360 nan 0.000 0.502 7 T N 2.520 116.917 114.554 -0.261 0.000 2.817 7 T HA 0.083 4.433 4.350 0.001 0.000 0.295 7 T C -0.078 174.530 174.700 -0.154 0.000 0.958 7 T CA 0.515 62.502 62.100 -0.189 0.000 1.157 7 T CB 0.405 69.191 68.868 -0.137 0.000 0.898 7 T HN 0.083 nan 8.240 nan 0.000 0.536 8 E N 2.446 122.567 120.200 -0.133 0.000 2.392 8 E HA 0.588 4.938 4.350 0.001 0.000 0.269 8 E C -0.495 176.054 176.600 -0.084 0.000 0.924 8 E CA -1.139 55.206 56.400 -0.091 0.000 0.784 8 E CB 2.235 31.898 29.700 -0.062 0.000 1.292 8 E HN 0.367 nan 8.360 nan 0.000 0.447 9 R N 0.465 120.923 120.500 -0.070 0.000 2.534 9 R HA 0.502 4.843 4.340 0.001 0.000 0.301 9 R C -0.916 175.349 176.300 -0.060 0.000 0.961 9 R CA -0.521 55.530 56.100 -0.081 0.000 0.871 9 R CB 2.307 32.556 30.300 -0.086 0.000 1.170 9 R HN 0.384 nan 8.270 nan 0.000 0.446 10 T N 2.292 116.799 114.554 -0.079 0.000 2.916 10 T HA 0.374 4.724 4.350 0.001 0.000 0.292 10 T C -1.302 173.366 174.700 -0.053 0.000 1.055 10 T CA -0.681 61.389 62.100 -0.050 0.000 1.009 10 T CB 1.189 70.018 68.868 -0.064 0.000 1.118 10 T HN 0.211 nan 8.240 nan 0.000 0.497 11 L N 5.100 126.341 121.223 0.029 0.000 2.275 11 L HA 0.692 5.032 4.340 0.001 0.000 0.288 11 L C -1.146 175.771 176.870 0.080 0.000 1.046 11 L CA -0.394 54.493 54.840 0.079 0.000 0.805 11 L CB 0.972 43.161 42.059 0.217 0.000 1.193 11 L HN 0.460 nan 8.230 nan 0.000 0.426 12 V N 6.724 126.643 119.914 0.007 0.000 2.555 12 V HA 0.515 4.635 4.120 0.001 0.000 0.302 12 V C 0.071 176.175 176.094 0.018 0.000 1.038 12 V CA -0.563 61.747 62.300 0.016 0.000 0.887 12 V CB 2.315 34.076 31.823 -0.103 0.000 0.991 12 V HN 0.596 nan 8.190 nan 0.000 0.434 13 I N 5.356 125.965 120.570 0.065 0.000 2.418 13 I HA 0.462 4.632 4.170 0.001 0.000 0.287 13 I C -0.489 175.641 176.117 0.023 0.000 1.008 13 I CA -0.425 60.840 61.300 -0.058 0.000 1.104 13 I CB 1.989 39.872 38.000 -0.194 0.000 1.264 13 I HN 0.416 nan 8.210 nan 0.000 0.438 14 I N 7.023 127.588 120.570 -0.008 0.000 2.294 14 I HA 0.159 4.329 4.170 0.001 0.000 0.295 14 I C 0.514 176.601 176.117 -0.049 0.000 1.098 14 I CA -0.405 60.903 61.300 0.013 0.000 1.277 14 I CB 0.031 38.037 38.000 0.009 0.000 1.434 14 I HN 0.513 nan 8.210 nan 0.000 0.498 15 K N 7.008 127.391 120.400 -0.028 0.000 2.286 15 K HA 0.052 4.373 4.320 0.001 0.000 0.256 15 K C -1.495 175.034 176.600 -0.118 0.000 0.999 15 K CA -1.104 55.114 56.287 -0.114 0.000 0.908 15 K CB 0.095 32.543 32.500 -0.087 0.000 0.981 15 K HN 0.199 nan 8.250 nan 0.000 0.500 16 P HA -0.262 nan 4.420 nan 0.000 0.217 16 P C 0.591 177.876 177.300 -0.025 0.000 1.151 16 P CA 1.607 64.624 63.100 -0.138 0.000 0.849 16 P CB 0.048 31.654 31.700 -0.157 0.000 0.787 17 D N -0.551 119.909 120.400 0.100 0.000 2.144 17 D HA -0.129 4.512 4.640 0.001 0.000 0.200 17 D C 1.797 178.111 176.300 0.024 0.000 0.978 17 D CA 1.571 55.634 54.000 0.105 0.000 0.833 17 D CB -1.085 39.827 40.800 0.187 0.000 0.961 17 D HN 0.138 nan 8.370 nan 0.000 0.470 18 A N 0.979 123.804 122.820 0.009 0.000 1.897 18 A HA -0.002 4.318 4.320 0.001 0.000 0.215 18 A C 2.622 180.157 177.584 -0.082 0.000 1.181 18 A CA 1.203 53.209 52.037 -0.050 0.000 0.620 18 A CB -0.734 18.243 19.000 -0.039 0.000 0.821 18 A HN 0.168 nan 8.150 nan 0.000 0.443 19 V N -0.358 119.507 119.914 -0.082 0.000 2.295 19 V HA -0.223 3.897 4.120 0.001 0.000 0.246 19 V C 2.575 178.611 176.094 -0.097 0.000 1.049 19 V CA 2.025 64.263 62.300 -0.103 0.000 1.024 19 V CB -0.743 30.995 31.823 -0.142 0.000 0.648 19 V HN 0.357 nan 8.190 nan 0.000 0.447 20 V N -0.064 119.799 119.914 -0.084 0.000 2.407 20 V HA -0.236 3.885 4.120 0.001 0.000 0.248 20 V C 2.374 178.434 176.094 -0.056 0.000 1.055 20 V CA 1.951 64.211 62.300 -0.067 0.000 1.049 20 V CB -0.784 31.012 31.823 -0.044 0.000 0.662 20 V HN 0.487 nan 8.190 nan 0.000 0.455 21 R N 0.046 120.510 120.500 -0.059 0.000 2.313 21 R HA 0.201 4.541 4.340 0.001 0.000 0.199 21 R C 1.452 177.699 176.300 -0.089 0.000 0.958 21 R CA 0.611 56.672 56.100 -0.065 0.000 1.047 21 R CB -0.114 30.146 30.300 -0.065 0.000 0.955 21 R HN 0.570 nan 8.270 nan 0.000 0.481 22 G N 1.335 110.078 108.800 -0.094 0.000 2.272 22 G HA2 -0.244 3.716 3.960 0.001 0.000 0.280 22 G HA3 -0.244 3.716 3.960 0.001 0.000 0.280 22 G C 0.304 175.119 174.900 -0.141 0.000 1.067 22 G CA -0.105 44.935 45.100 -0.099 0.000 0.902 22 G HN 0.325 nan 8.290 nan 0.000 0.500 23 L N -0.683 120.430 121.223 -0.183 0.000 2.728 23 L HA 0.350 4.691 4.340 0.001 0.000 0.238 23 L C 2.619 179.356 176.870 -0.222 0.000 1.143 23 L CA -0.378 54.286 54.840 -0.292 0.000 0.937 23 L CB -0.105 41.682 42.059 -0.454 0.000 1.225 23 L HN 0.373 nan 8.230 nan 0.000 0.507 24 I N 0.670 121.161 120.570 -0.132 0.000 2.118 24 I HA -0.267 3.904 4.170 0.001 0.000 0.241 24 I C 2.608 178.689 176.117 -0.059 0.000 1.070 24 I CA 1.905 63.158 61.300 -0.077 0.000 1.327 24 I CB -0.663 37.306 38.000 -0.052 0.000 1.034 24 I HN 0.352 nan 8.210 nan 0.000 0.405 25 G N 0.226 108.988 108.800 -0.064 0.000 2.421 25 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 25 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 25 G C 1.502 176.372 174.900 -0.051 0.000 1.171 25 G CA 0.732 45.807 45.100 -0.041 0.000 0.775 25 G HN 0.435 nan 8.290 nan 0.000 0.543 26 E N 0.040 120.183 120.200 -0.095 0.000 2.085 26 E HA -0.091 4.260 4.350 0.001 0.000 0.194 26 E C 2.488 179.056 176.600 -0.053 0.000 0.994 26 E CA 0.737 57.093 56.400 -0.073 0.000 0.801 26 E CB -0.157 29.449 29.700 -0.157 0.000 0.743 26 E HN 0.504 nan 8.360 nan 0.000 0.453 27 I N 0.779 121.288 120.570 -0.102 0.000 2.202 27 I HA -0.259 3.911 4.170 0.001 0.000 0.242 27 I C 2.355 178.349 176.117 -0.205 0.000 1.091 27 I CA 1.011 62.239 61.300 -0.121 0.000 1.368 27 I CB -0.228 37.744 38.000 -0.047 0.000 1.058 27 I HN 0.101 nan 8.210 nan 0.000 0.410 28 I N 0.248 120.809 120.570 -0.015 0.000 2.208 28 I HA -0.295 3.875 4.170 0.001 0.000 0.245 28 I C 2.617 178.764 176.117 0.049 0.000 1.097 28 I CA 1.302 62.669 61.300 0.112 0.000 1.363 28 I CB -0.339 37.726 38.000 0.109 0.000 1.051 28 I HN 0.152 nan 8.210 nan 0.000 0.413 29 S N 0.349 116.044 115.700 -0.008 0.000 2.383 29 S HA -0.163 4.308 4.470 0.001 0.000 0.229 29 S C 2.021 176.596 174.600 -0.042 0.000 1.030 29 S CA 1.153 59.350 58.200 -0.004 0.000 1.002 29 S CB -0.281 62.916 63.200 -0.005 0.000 0.829 29 S HN 0.383 nan 8.310 nan 0.000 0.467 30 R N -0.091 120.316 120.500 -0.154 0.000 2.096 30 R HA -0.060 4.281 4.340 0.001 0.000 0.235 30 R C 1.834 178.041 176.300 -0.155 0.000 1.127 30 R CA 1.366 57.338 56.100 -0.213 0.000 0.968 30 R CB -0.421 29.663 30.300 -0.361 0.000 0.861 30 R HN 0.390 nan 8.270 nan 0.000 0.440 31 F N 1.045 121.013 119.950 0.030 0.000 2.128 31 F HA -0.045 4.482 4.527 0.001 0.000 0.295 31 F C 2.259 178.065 175.800 0.010 0.000 1.100 31 F CA 0.863 58.873 58.000 0.016 0.000 1.260 31 F CB -0.713 38.298 39.000 0.018 0.000 1.009 31 F HN -0.017 nan 8.300 nan 0.000 0.476 32 E N 0.159 120.478 120.200 0.197 0.000 2.085 32 E HA -0.270 4.081 4.350 0.001 0.000 0.194 32 E C 2.079 178.723 176.600 0.074 0.000 0.994 32 E CA 1.442 57.913 56.400 0.119 0.000 0.801 32 E CB -0.173 29.585 29.700 0.097 0.000 0.743 32 E HN 0.067 nan 8.360 nan 0.000 0.453 33 K N 1.625 122.055 120.400 0.051 0.000 2.147 33 K HA -0.180 4.141 4.320 0.001 0.000 0.205 33 K C 1.863 178.477 176.600 0.023 0.000 1.049 33 K CA 1.302 57.604 56.287 0.025 0.000 0.936 33 K CB -0.028 32.475 32.500 0.005 0.000 0.722 33 K HN -0.165 nan 8.250 nan 0.000 0.446 34 K N -0.940 119.486 120.400 0.044 0.000 2.283 34 K HA -0.011 4.309 4.320 0.001 0.000 0.202 34 K C 0.856 177.465 176.600 0.015 0.000 1.048 34 K CA 1.413 57.724 56.287 0.040 0.000 0.948 34 K CB -0.081 32.472 32.500 0.089 0.000 0.742 34 K HN 0.342 nan 8.250 nan 0.000 0.458 35 G N -0.725 108.088 108.800 0.021 0.000 2.184 35 G HA2 -0.188 3.772 3.960 0.001 0.000 0.206 35 G HA3 -0.188 3.772 3.960 0.001 0.000 0.206 35 G C -0.257 174.626 174.900 -0.028 0.000 0.995 35 G CA 0.051 45.140 45.100 -0.020 0.000 0.651 35 G HN 0.165 nan 8.290 nan 0.000 0.511 36 L N 0.855 122.088 121.223 0.017 0.000 2.397 36 L HA 0.442 4.782 4.340 0.001 0.000 0.271 36 L C 0.861 177.727 176.870 -0.005 0.000 1.148 36 L CA -0.221 54.614 54.840 -0.008 0.000 0.825 36 L CB 1.056 43.123 42.059 0.014 0.000 1.117 36 L HN 0.146 nan 8.230 nan 0.000 0.456 37 K N 3.630 123.996 120.400 -0.056 0.000 2.185 37 K HA 0.450 4.771 4.320 0.001 0.000 0.269 37 K C -0.698 175.880 176.600 -0.036 0.000 0.987 37 K CA -0.583 55.670 56.287 -0.058 0.000 0.865 37 K CB 0.908 33.306 32.500 -0.170 0.000 1.090 37 K HN 0.484 nan 8.250 nan 0.000 0.450 38 I N 6.372 126.980 120.570 0.064 0.000 2.294 38 I HA -0.003 4.167 4.170 0.001 0.000 0.295 38 I C 1.238 177.454 176.117 0.166 0.000 1.098 38 I CA -0.400 60.947 61.300 0.079 0.000 1.277 38 I CB 0.977 39.053 38.000 0.127 0.000 1.434 38 I HN 0.534 nan 8.210 nan 0.000 0.498 39 V N 2.728 122.668 119.914 0.043 0.000 3.590 39 V HA 0.471 4.592 4.120 0.001 0.000 0.265 39 V C 0.766 176.882 176.094 0.036 0.000 1.239 39 V CA 0.355 62.719 62.300 0.107 0.000 1.117 39 V CB -0.140 31.655 31.823 -0.047 0.000 0.818 39 V HN 0.711 nan 8.190 nan 0.000 0.451 40 G N -0.058 108.665 108.800 -0.129 0.000 2.742 40 G HA2 0.686 4.647 3.960 0.001 0.000 0.296 40 G HA3 0.686 4.647 3.960 0.001 0.000 0.296 40 G C -1.486 173.305 174.900 -0.183 0.000 1.436 40 G CA -0.469 44.455 45.100 -0.293 0.000 0.928 40 G HN 0.382 nan 8.290 nan 0.000 0.520 41 M N 1.480 121.181 119.600 0.170 0.000 2.484 41 M HA 0.558 5.038 4.480 0.001 0.000 0.292 41 M C -2.204 174.296 176.300 0.333 0.000 1.123 41 M CA -0.744 54.733 55.300 0.293 0.000 0.910 41 M CB 2.152 34.844 32.600 0.153 0.000 1.782 41 M HN 0.833 nan 8.290 nan 0.000 0.512 42 K N 3.468 124.022 120.400 0.256 0.000 2.639 42 K HA 0.436 4.757 4.320 0.001 0.000 0.279 42 K C -1.980 174.641 176.600 0.036 0.000 0.976 42 K CA -1.016 55.346 56.287 0.124 0.000 0.861 42 K CB 1.929 34.488 32.500 0.099 0.000 1.436 42 K HN 0.806 nan 8.250 nan 0.000 0.400 43 M N 4.555 124.163 119.600 0.014 0.000 2.144 43 M HA 0.487 4.968 4.480 0.001 0.000 0.356 43 M C -0.976 175.313 176.300 -0.017 0.000 1.217 43 M CA -0.547 54.739 55.300 -0.023 0.000 1.087 43 M CB 0.496 33.081 32.600 -0.026 0.000 1.609 43 M HN 0.733 nan 8.290 nan 0.000 0.467 44 I N 1.360 121.910 120.570 -0.033 0.000 3.174 44 I HA 0.625 4.796 4.170 0.001 0.000 0.313 44 I C -1.928 174.232 176.117 0.071 0.000 1.155 44 I CA -0.818 60.498 61.300 0.026 0.000 0.977 44 I CB 2.051 40.057 38.000 0.010 0.000 1.248 44 I HN 0.807 nan 8.210 nan 0.000 0.453 45 W N 5.096 126.377 121.300 -0.031 0.000 2.338 45 W HA 0.577 5.237 4.660 0.001 0.000 0.315 45 W C -0.930 175.579 176.519 -0.017 0.000 1.005 45 W CA -1.614 55.715 57.345 -0.027 0.000 1.380 45 W CB 0.994 30.442 29.460 -0.021 0.000 1.235 45 W HN 0.414 nan 8.180 nan 0.000 0.409 46 I N 6.508 127.279 120.570 0.335 0.000 2.683 46 I HA -0.119 4.051 4.170 0.001 0.000 0.286 46 I C 0.897 177.137 176.117 0.205 0.000 1.175 46 I CA 0.599 62.033 61.300 0.224 0.000 1.429 46 I CB 0.381 38.477 38.000 0.160 0.000 1.371 46 I HN 0.326 nan 8.210 nan 0.000 0.569 47 D N 6.045 126.503 120.400 0.097 0.000 2.387 47 D HA 0.173 4.813 4.640 0.001 0.000 0.255 47 D C 0.970 177.296 176.300 0.043 0.000 1.081 47 D CA -0.839 53.182 54.000 0.036 0.000 0.994 47 D CB 0.838 41.628 40.800 -0.018 0.000 1.127 47 D HN 0.449 nan 8.370 nan 0.000 0.513 48 R N -0.035 120.481 120.500 0.027 0.000 2.136 48 R HA -0.270 4.070 4.340 0.001 0.000 0.242 48 R C 1.660 177.989 176.300 0.048 0.000 1.131 48 R CA 1.877 57.998 56.100 0.035 0.000 0.937 48 R CB -0.304 30.010 30.300 0.023 0.000 0.863 48 R HN 0.653 nan 8.270 nan 0.000 0.435 49 E N 0.737 120.956 120.200 0.031 0.000 2.049 49 E HA -0.237 4.114 4.350 0.001 0.000 0.198 49 E C 2.017 178.631 176.600 0.023 0.000 1.007 49 E CA 1.734 58.152 56.400 0.029 0.000 0.809 49 E CB -0.362 29.341 29.700 0.004 0.000 0.749 49 E HN 0.359 nan 8.360 nan 0.000 0.450 50 L N 0.749 121.969 121.223 -0.005 0.000 2.083 50 L HA -0.073 4.268 4.340 0.001 0.000 0.209 50 L C 2.351 179.226 176.870 0.008 0.000 1.083 50 L CA 2.266 57.072 54.840 -0.055 0.000 0.752 50 L CB -0.880 41.125 42.059 -0.090 0.000 0.899 50 L HN 0.144 nan 8.230 nan 0.000 0.433 51 A N -0.714 122.153 122.820 0.078 0.000 1.898 51 A HA -0.199 4.122 4.320 0.001 0.000 0.216 51 A C 2.124 179.842 177.584 0.223 0.000 1.181 51 A CA 1.717 53.844 52.037 0.150 0.000 0.620 51 A CB -0.589 18.495 19.000 0.139 0.000 0.819 51 A HN 0.615 nan 8.150 nan 0.000 0.442 52 E N -0.769 119.551 120.200 0.200 0.000 2.274 52 E HA -0.160 4.191 4.350 0.001 0.000 0.194 52 E C 1.882 178.648 176.600 0.277 0.000 0.996 52 E CA 1.100 57.708 56.400 0.347 0.000 0.840 52 E CB -0.017 29.888 29.700 0.342 0.000 0.772 52 E HN 0.462 nan 8.360 nan 0.000 0.491 53 K N 0.601 121.086 120.400 0.142 0.000 2.076 53 K HA -0.134 4.187 4.320 0.001 0.000 0.204 53 K C 1.945 178.577 176.600 0.054 0.000 1.051 53 K CA 1.262 57.586 56.287 0.063 0.000 0.949 53 K CB -0.297 32.193 32.500 -0.017 0.000 0.726 53 K HN 0.096 nan 8.250 nan 0.000 0.443 54 H N -1.170 117.863 119.070 -0.062 0.000 2.321 54 H HA -0.090 4.466 4.556 0.001 0.000 0.300 54 H C 0.324 175.595 175.328 -0.094 0.000 1.087 54 H CA 1.917 57.882 56.048 -0.138 0.000 1.319 54 H CB -0.069 29.565 29.762 -0.212 0.000 1.379 54 H HN 0.196 nan 8.280 nan 0.000 0.501 55 Y N 1.042 121.415 120.300 0.122 0.000 2.718 55 Y HA 0.135 4.685 4.550 0.001 0.000 0.322 55 Y C 1.830 177.842 175.900 0.185 0.000 1.122 55 Y CA 0.111 58.314 58.100 0.172 0.000 1.348 55 Y CB -0.436 38.266 38.460 0.403 0.000 1.174 55 Y HN 0.480 nan 8.280 nan 0.000 0.523 56 E N 1.500 121.798 120.200 0.165 0.000 2.130 56 E HA -0.300 4.051 4.350 0.001 0.000 0.196 56 E C 1.729 178.291 176.600 -0.063 0.000 0.998 56 E CA 1.901 58.333 56.400 0.053 0.000 0.806 56 E CB 0.077 29.777 29.700 0.000 0.000 0.738 56 E HN 0.770 nan 8.360 nan 0.000 0.459 57 E N -0.799 119.319 120.200 -0.138 0.000 2.409 57 E HA -0.194 4.157 4.350 0.001 0.000 0.198 57 E C 0.907 177.327 176.600 -0.299 0.000 1.024 57 E CA 0.974 57.223 56.400 -0.252 0.000 0.861 57 E CB -0.101 29.400 29.700 -0.330 0.000 0.788 57 E HN 0.471 nan 8.360 nan 0.000 0.521 58 H N 0.039 119.126 119.070 0.029 0.000 2.672 58 H HA 0.226 4.782 4.556 0.001 0.000 0.277 58 H C 1.411 176.485 175.328 -0.424 0.000 1.074 58 H CA -0.009 56.000 56.048 -0.064 0.000 1.173 58 H CB 0.237 30.074 29.762 0.126 0.000 1.558 58 H HN 0.194 nan 8.280 nan 0.000 0.539 59 R N 1.311 121.421 120.500 -0.650 0.000 2.127 59 R HA -0.101 4.239 4.340 0.001 0.000 0.238 59 R C 0.526 176.324 176.300 -0.836 0.000 1.134 59 R CA 1.198 56.443 56.100 -1.424 0.000 0.975 59 R CB 0.336 30.170 30.300 -0.777 0.000 0.865 59 R HN 0.089 nan 8.270 nan 0.000 0.447 60 E N 0.615 120.559 120.200 -0.428 0.000 2.394 60 E HA 0.079 4.430 4.350 0.001 0.000 0.191 60 E C -0.554 175.924 176.600 -0.203 0.000 1.044 60 E CA 0.221 56.468 56.400 -0.255 0.000 0.939 60 E CB 0.644 30.246 29.700 -0.163 0.000 1.089 60 E HN 0.302 nan 8.360 nan 0.000 0.456 61 K N 0.496 120.731 120.400 -0.274 0.000 2.156 61 K HA 0.280 4.600 4.320 0.001 0.000 0.254 61 K C -1.836 174.588 176.600 -0.293 0.000 0.950 61 K CA -2.020 54.078 56.287 -0.316 0.000 0.849 61 K CB 1.536 33.688 32.500 -0.581 0.000 1.100 61 K HN -0.310 nan 8.250 nan 0.000 0.434 62 P HA -0.187 nan 4.420 nan 0.000 0.216 62 P C 0.630 177.941 177.300 0.018 0.000 1.150 62 P CA 1.292 64.373 63.100 -0.031 0.000 0.843 62 P CB 0.040 31.771 31.700 0.053 0.000 0.787 63 F N -3.934 116.055 119.950 0.065 0.000 2.797 63 F HA 0.272 4.799 4.527 0.001 0.000 0.302 63 F C 1.681 177.524 175.800 0.071 0.000 1.130 63 F CA -0.724 57.298 58.000 0.037 0.000 1.387 63 F CB -1.377 37.610 39.000 -0.022 0.000 1.107 63 F HN -0.224 nan 8.300 nan 0.000 0.577 64 F N 2.485 122.233 119.950 -0.337 0.000 2.043 64 F HA -0.225 4.303 4.527 0.001 0.000 0.297 64 F C 2.658 178.467 175.800 0.014 0.000 1.118 64 F CA 2.410 60.304 58.000 -0.177 0.000 1.202 64 F CB -0.600 38.299 39.000 -0.168 0.000 0.965 64 F HN 0.103 nan 8.300 nan 0.000 0.482 65 K N 0.140 120.533 120.400 -0.012 0.000 2.074 65 K HA -0.224 4.097 4.320 0.001 0.000 0.209 65 K C 2.145 178.715 176.600 -0.050 0.000 1.048 65 K CA 1.476 57.717 56.287 -0.077 0.000 0.926 65 K CB -0.518 32.007 32.500 0.041 0.000 0.713 65 K HN 0.364 nan 8.250 nan 0.000 0.444 66 A N 1.223 124.062 122.820 0.031 0.000 1.930 66 A HA -0.133 4.187 4.320 0.001 0.000 0.217 66 A C 2.019 179.657 177.584 0.089 0.000 1.175 66 A CA 1.202 53.277 52.037 0.063 0.000 0.627 66 A CB -0.505 18.543 19.000 0.080 0.000 0.815 66 A HN 0.396 nan 8.150 nan 0.000 0.443 67 L N -0.093 121.175 121.223 0.076 0.000 2.056 67 L HA -0.110 4.231 4.340 0.001 0.000 0.207 67 L C 2.063 178.968 176.870 0.058 0.000 1.078 67 L CA 1.623 56.519 54.840 0.094 0.000 0.749 67 L CB -0.421 41.631 42.059 -0.011 0.000 0.901 67 L HN 0.322 nan 8.230 nan 0.000 0.433 68 I N -0.079 120.423 120.570 -0.114 0.000 2.226 68 I HA -0.240 3.930 4.170 0.001 0.000 0.245 68 I C 2.139 178.270 176.117 0.024 0.000 1.100 68 I CA 1.203 62.452 61.300 -0.086 0.000 1.374 68 I CB -1.510 36.328 38.000 -0.270 0.000 1.057 68 I HN 0.321 nan 8.210 nan 0.000 0.413 69 D N -0.015 120.410 120.400 0.042 0.000 2.117 69 D HA -0.235 4.405 4.640 0.001 0.000 0.197 69 D C 2.093 178.483 176.300 0.151 0.000 0.987 69 D CA 1.197 55.250 54.000 0.088 0.000 0.829 69 D CB -0.521 40.328 40.800 0.081 0.000 0.961 69 D HN 0.342 nan 8.370 nan 0.000 0.460 70 Y N 1.628 121.950 120.300 0.038 0.000 2.089 70 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 70 Y C 2.153 178.096 175.900 0.072 0.000 1.139 70 Y CA 0.907 59.035 58.100 0.046 0.000 1.123 70 Y CB -0.775 37.703 38.460 0.030 0.000 0.980 70 Y HN -0.128 nan 8.280 nan 0.000 0.493 71 I N 0.567 121.000 120.570 -0.229 0.000 2.850 71 I HA -0.163 4.007 4.170 0.001 0.000 0.266 71 I C 1.765 177.832 176.117 -0.083 0.000 1.257 71 I CA 2.025 63.163 61.300 -0.271 0.000 1.465 71 I CB -0.546 37.471 38.000 0.028 0.000 1.091 71 I HN 0.557 nan 8.210 nan 0.000 0.467 72 T N -4.270 110.306 114.554 0.037 0.000 3.085 72 T HA 0.132 4.483 4.350 0.001 0.000 0.264 72 T C 1.665 176.542 174.700 0.294 0.000 1.019 72 T CA -0.258 61.948 62.100 0.177 0.000 0.910 72 T CB -0.146 68.825 68.868 0.171 0.000 1.059 72 T HN 0.201 nan 8.240 nan 0.000 0.542 73 K N 1.910 122.400 120.400 0.150 0.000 2.026 73 K HA -0.042 4.278 4.320 0.001 0.000 0.208 73 K C 1.011 177.707 176.600 0.159 0.000 1.048 73 K CA 1.633 58.027 56.287 0.178 0.000 0.929 73 K CB -0.027 32.542 32.500 0.116 0.000 0.713 73 K HN 0.635 nan 8.250 nan 0.000 0.439 74 T N -2.857 111.576 114.554 -0.200 0.000 2.778 74 T HA 0.432 4.782 4.350 0.001 0.000 0.293 74 T C -2.952 171.037 174.700 -1.185 0.000 1.144 74 T CA -2.135 59.496 62.100 -0.782 0.000 1.010 74 T CB 1.940 70.531 68.868 -0.461 0.000 1.325 74 T HN -0.246 nan 8.240 nan 0.000 0.515 75 P HA 0.383 nan 4.420 nan 0.000 0.269 75 P C -0.431 176.607 177.300 -0.437 0.000 1.215 75 P CA -0.429 62.177 63.100 -0.824 0.000 0.780 75 P CB 0.505 31.875 31.700 -0.550 0.000 0.898 76 V N -0.611 119.134 119.914 -0.282 0.000 3.158 76 V HA 0.686 4.807 4.120 0.001 0.000 0.315 76 V C -0.735 175.267 176.094 -0.154 0.000 1.148 76 V CA -0.973 61.201 62.300 -0.210 0.000 1.042 76 V CB 2.113 33.807 31.823 -0.215 0.000 1.101 76 V HN 0.130 nan 8.190 nan 0.000 0.448 77 V N 2.108 121.950 119.914 -0.121 0.000 2.376 77 V HA 0.550 4.671 4.120 0.001 0.000 0.287 77 V C -0.060 175.990 176.094 -0.072 0.000 1.015 77 V CA -0.280 61.980 62.300 -0.068 0.000 0.834 77 V CB 1.393 33.201 31.823 -0.024 0.000 1.001 77 V HN 1.004 nan 8.190 nan 0.000 0.428 78 V N 4.272 124.141 119.914 -0.076 0.000 2.539 78 V HA 0.865 4.985 4.120 0.001 0.000 0.292 78 V C -0.319 175.916 176.094 0.233 0.000 1.045 78 V CA -0.537 61.723 62.300 -0.067 0.000 0.945 78 V CB 1.489 33.117 31.823 -0.325 0.000 0.993 78 V HN 0.989 nan 8.190 nan 0.000 0.464 79 M N 3.080 122.786 119.600 0.176 0.000 2.520 79 M HA 0.814 5.294 4.480 0.001 0.000 0.280 79 M C -2.098 174.119 176.300 -0.138 0.000 1.232 79 M CA -0.733 54.600 55.300 0.054 0.000 0.892 79 M CB 2.249 34.865 32.600 0.027 0.000 1.728 79 M HN 0.360 nan 8.290 nan 0.000 0.475 80 V N 3.299 123.005 119.914 -0.346 0.000 2.384 80 V HA 0.531 4.652 4.120 0.001 0.000 0.287 80 V C -0.416 175.538 176.094 -0.234 0.000 1.020 80 V CA -0.535 61.573 62.300 -0.320 0.000 0.850 80 V CB 1.584 33.122 31.823 -0.475 0.000 0.987 80 V HN 0.741 nan 8.190 nan 0.000 0.436 81 L N 4.479 125.569 121.223 -0.222 0.000 2.309 81 L HA 0.639 4.979 4.340 0.001 0.000 0.282 81 L C 0.005 176.774 176.870 -0.168 0.000 1.036 81 L CA -0.260 54.449 54.840 -0.217 0.000 0.806 81 L CB 1.759 43.609 42.059 -0.348 0.000 1.220 81 L HN 0.654 nan 8.230 nan 0.000 0.429 82 E N 1.706 121.821 120.200 -0.143 0.000 2.222 82 E HA 0.749 5.100 4.350 0.001 0.000 0.267 82 E C -0.722 175.805 176.600 -0.122 0.000 0.884 82 E CA -0.534 55.788 56.400 -0.130 0.000 0.764 82 E CB 2.251 31.871 29.700 -0.134 0.000 1.169 82 E HN 0.744 nan 8.360 nan 0.000 0.413 83 G N 2.509 111.238 108.800 -0.117 0.000 2.325 83 G HA2 0.064 4.025 3.960 0.001 0.000 0.297 83 G HA3 0.064 4.025 3.960 0.001 0.000 0.297 83 G C -1.378 173.451 174.900 -0.118 0.000 1.448 83 G CA -1.122 43.907 45.100 -0.118 0.000 0.838 83 G HN 0.578 nan 8.290 nan 0.000 0.579 84 R N 0.108 120.530 120.500 -0.131 0.000 2.486 84 R HA 0.127 4.468 4.340 0.001 0.000 0.303 84 R C 0.009 176.291 176.300 -0.030 0.000 0.958 84 R CA 0.416 56.423 56.100 -0.154 0.000 1.077 84 R CB -0.539 29.696 30.300 -0.108 0.000 0.921 84 R HN 0.845 nan 8.270 nan 0.000 0.406 85 Y N 1.398 121.669 120.300 -0.050 0.000 3.396 85 Y HA -0.372 4.178 4.550 0.001 0.000 0.214 85 Y C 1.492 177.367 175.900 -0.042 0.000 1.203 85 Y CA 0.334 58.411 58.100 -0.039 0.000 1.401 85 Y CB -1.803 36.639 38.460 -0.030 0.000 1.409 85 Y HN 0.846 nan 8.280 nan 0.000 0.594 86 A N -0.652 122.191 122.820 0.039 0.000 1.948 86 A HA -0.202 4.119 4.320 0.001 0.000 0.220 86 A C 2.070 179.655 177.584 0.003 0.000 1.177 86 A CA 2.230 54.264 52.037 -0.004 0.000 0.636 86 A CB -0.736 18.226 19.000 -0.064 0.000 0.815 86 A HN 0.414 nan 8.150 nan 0.000 0.449 87 V N 1.027 120.954 119.914 0.021 0.000 2.261 87 V HA -0.327 3.794 4.120 0.001 0.000 0.246 87 V C 2.623 178.733 176.094 0.027 0.000 1.047 87 V CA 2.461 64.772 62.300 0.018 0.000 1.015 87 V CB -1.071 30.771 31.823 0.031 0.000 0.642 87 V HN 0.928 nan 8.190 nan 0.000 0.446 88 E N 0.217 120.447 120.200 0.050 0.000 2.106 88 E HA -0.151 4.200 4.350 0.001 0.000 0.192 88 E C 2.132 178.747 176.600 0.025 0.000 0.984 88 E CA 1.551 57.967 56.400 0.027 0.000 0.806 88 E CB -0.536 29.166 29.700 0.004 0.000 0.750 88 E HN 0.375 nan 8.360 nan 0.000 0.458 89 V N 1.661 121.600 119.914 0.042 0.000 2.287 89 V HA -0.251 3.870 4.120 0.001 0.000 0.248 89 V C 2.503 178.633 176.094 0.060 0.000 1.053 89 V CA 1.660 63.988 62.300 0.045 0.000 1.027 89 V CB -0.298 31.559 31.823 0.057 0.000 0.646 89 V HN 0.217 nan 8.190 nan 0.000 0.447 90 V N -0.322 119.621 119.914 0.048 0.000 2.515 90 V HA -0.175 3.945 4.120 0.001 0.000 0.250 90 V C 2.671 178.814 176.094 0.081 0.000 1.058 90 V CA 1.567 63.914 62.300 0.077 0.000 1.064 90 V CB -0.787 31.004 31.823 -0.053 0.000 0.675 90 V HN 0.432 nan 8.190 nan 0.000 0.461 91 R N 0.390 120.912 120.500 0.037 0.000 2.075 91 R HA -0.143 4.198 4.340 0.001 0.000 0.232 91 R C 2.312 178.634 176.300 0.036 0.000 1.126 91 R CA 1.468 57.585 56.100 0.028 0.000 0.963 91 R CB -0.527 29.781 30.300 0.014 0.000 0.858 91 R HN 0.516 nan 8.270 nan 0.000 0.435 92 K N 0.543 120.963 120.400 0.033 0.000 2.057 92 K HA -0.066 4.255 4.320 0.001 0.000 0.206 92 K C 2.127 178.746 176.600 0.031 0.000 1.050 92 K CA 1.210 57.511 56.287 0.023 0.000 0.935 92 K CB 0.018 32.526 32.500 0.013 0.000 0.715 92 K HN 0.064 nan 8.250 nan 0.000 0.439 93 M N 0.239 119.877 119.600 0.063 0.000 2.229 93 M HA -0.101 4.380 4.480 0.001 0.000 0.264 93 M C 2.322 178.658 176.300 0.059 0.000 1.063 93 M CA 1.422 56.763 55.300 0.068 0.000 1.114 93 M CB -0.197 32.495 32.600 0.154 0.000 1.387 93 M HN 0.274 nan 8.290 nan 0.000 0.420 94 A N 0.366 123.240 122.820 0.091 0.000 1.877 94 A HA 0.277 4.598 4.320 0.001 0.000 0.216 94 A C 1.392 178.999 177.584 0.039 0.000 1.186 94 A CA 1.535 53.622 52.037 0.083 0.000 0.620 94 A CB -0.998 18.055 19.000 0.087 0.000 0.822 94 A HN 0.584 nan 8.150 nan 0.000 0.443 95 G N -2.692 106.122 108.800 0.023 0.000 2.710 95 G HA2 0.398 4.358 3.960 0.001 0.000 0.668 95 G HA3 0.398 4.358 3.960 0.001 0.000 0.668 95 G C 0.087 174.993 174.900 0.010 0.000 1.320 95 G CA -0.380 44.723 45.100 0.004 0.000 0.860 95 G HN 1.757 nan 8.290 nan 0.000 0.538 96 A N -0.166 122.653 122.820 -0.001 0.000 2.540 96 A HA 0.536 4.857 4.320 0.001 0.000 0.239 96 A C 1.891 179.475 177.584 0.000 0.000 1.061 96 A CA 1.604 53.640 52.037 -0.002 0.000 0.758 96 A CB -0.171 18.822 19.000 -0.012 0.000 0.991 96 A HN 1.875 nan 8.150 nan 0.000 0.502 97 T N 1.026 115.580 114.554 0.000 0.000 2.620 97 T HA -0.175 4.175 4.350 0.001 0.000 0.267 97 T C 0.855 175.538 174.700 -0.029 0.000 1.044 97 T CA 2.023 64.119 62.100 -0.006 0.000 1.161 97 T CB -0.304 68.547 68.868 -0.027 0.000 0.862 97 T HN 0.817 nan 8.240 nan 0.000 0.438 98 D N 1.995 122.367 120.400 -0.046 0.000 2.339 98 D HA 0.103 4.744 4.640 0.001 0.000 0.241 98 D C -1.412 174.867 176.300 -0.035 0.000 1.183 98 D CA -2.442 51.523 54.000 -0.057 0.000 0.859 98 D CB 1.561 42.321 40.800 -0.066 0.000 1.067 98 D HN 0.092 nan 8.370 nan 0.000 0.484 99 P HA -0.211 nan 4.420 nan 0.000 0.218 99 P C 1.088 178.374 177.300 -0.023 0.000 1.146 99 P CA 1.174 64.265 63.100 -0.015 0.000 0.813 99 P CB 0.113 31.813 31.700 0.000 0.000 0.778 100 K N -0.292 120.091 120.400 -0.029 0.000 2.283 100 K HA -0.109 4.211 4.320 0.001 0.000 0.202 100 K C 1.087 177.670 176.600 -0.028 0.000 1.048 100 K CA 1.398 57.668 56.287 -0.028 0.000 0.948 100 K CB -0.507 31.974 32.500 -0.031 0.000 0.742 100 K HN -0.001 nan 8.250 nan 0.000 0.458 101 D N 1.141 121.524 120.400 -0.029 0.000 2.346 101 D HA 0.100 4.741 4.640 0.001 0.000 0.206 101 D C 0.253 176.537 176.300 -0.026 0.000 1.001 101 D CA 0.345 54.329 54.000 -0.026 0.000 0.871 101 D CB 0.326 41.111 40.800 -0.026 0.000 0.943 101 D HN 0.370 nan 8.370 nan 0.000 0.518 102 A N 1.050 123.854 122.820 -0.027 0.000 2.477 102 A HA 0.488 4.808 4.320 0.001 0.000 0.246 102 A C 0.577 178.137 177.584 -0.040 0.000 1.078 102 A CA -0.193 51.826 52.037 -0.030 0.000 0.770 102 A CB 0.292 19.275 19.000 -0.028 0.000 1.011 102 A HN 0.152 nan 8.150 nan 0.000 0.494 103 A N 4.121 126.917 122.820 -0.040 0.000 2.445 103 A HA 0.548 4.869 4.320 0.001 0.000 0.242 103 A C -2.354 175.191 177.584 -0.065 0.000 1.075 103 A CA -1.186 50.824 52.037 -0.046 0.000 0.777 103 A CB -0.493 18.483 19.000 -0.039 0.000 1.013 103 A HN 0.630 nan 8.150 nan 0.000 0.493 104 P HA 0.325 nan 4.420 nan 0.000 0.267 104 P C 1.006 178.249 177.300 -0.095 0.000 1.205 104 P CA 1.683 64.731 63.100 -0.087 0.000 0.765 104 P CB 0.901 32.560 31.700 -0.068 0.000 0.828 105 G N 1.607 110.326 108.800 -0.134 0.000 2.352 105 G HA2 -0.180 3.781 3.960 0.001 0.000 0.204 105 G HA3 -0.180 3.781 3.960 0.001 0.000 0.204 105 G C 0.358 175.169 174.900 -0.148 0.000 1.004 105 G CA 0.164 45.186 45.100 -0.129 0.000 0.648 105 G HN 0.750 nan 8.290 nan 0.000 0.491 106 T N -0.339 114.133 114.554 -0.137 0.000 2.849 106 T HA 0.696 5.047 4.350 0.001 0.000 0.284 106 T C 1.758 176.342 174.700 -0.193 0.000 1.004 106 T CA -0.046 61.983 62.100 -0.119 0.000 1.021 106 T CB 1.603 70.431 68.868 -0.067 0.000 1.013 106 T HN 0.226 nan 8.240 nan 0.000 0.527 107 I N 0.544 121.034 120.570 -0.134 0.000 2.127 107 I HA -0.172 3.998 4.170 0.001 0.000 0.241 107 I C 3.091 179.164 176.117 -0.073 0.000 1.075 107 I CA 1.432 62.661 61.300 -0.118 0.000 1.334 107 I CB -0.335 37.699 38.000 0.057 0.000 1.040 107 I HN 0.676 nan 8.210 nan 0.000 0.405 108 R N 0.521 121.019 120.500 -0.004 0.000 2.092 108 R HA -0.077 4.264 4.340 0.001 0.000 0.231 108 R C 2.425 178.702 176.300 -0.038 0.000 1.119 108 R CA 1.297 57.411 56.100 0.023 0.000 0.970 108 R CB -0.660 29.659 30.300 0.032 0.000 0.864 108 R HN 0.453 nan 8.270 nan 0.000 0.440 109 G N 1.016 109.764 108.800 -0.088 0.000 2.422 109 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 109 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 109 G C 0.846 175.653 174.900 -0.155 0.000 1.146 109 G CA 0.984 46.023 45.100 -0.103 0.000 0.769 109 G HN 0.218 nan 8.290 nan 0.000 0.547 110 D N -0.259 119.956 120.400 -0.308 0.000 2.240 110 D HA 0.057 4.697 4.640 0.001 0.000 0.206 110 D C 1.802 177.907 176.300 -0.326 0.000 0.963 110 D CA 0.508 54.247 54.000 -0.436 0.000 0.863 110 D CB -0.050 40.279 40.800 -0.785 0.000 0.973 110 D HN 0.365 nan 8.370 nan 0.000 0.501 111 F N 0.557 120.494 119.950 -0.021 0.000 2.678 111 F HA 0.324 4.851 4.527 0.001 0.000 0.291 111 F C 1.633 177.427 175.800 -0.009 0.000 1.123 111 F CA -0.399 57.591 58.000 -0.016 0.000 1.395 111 F CB -0.287 38.704 39.000 -0.016 0.000 1.121 111 F HN -0.231 nan 8.300 nan 0.000 0.592 112 G N -0.261 108.627 108.800 0.146 0.000 2.434 112 G HA2 0.534 4.495 3.960 0.001 0.000 0.330 112 G HA3 0.534 4.495 3.960 0.001 0.000 0.330 112 G C -0.369 174.551 174.900 0.033 0.000 1.155 112 G CA 0.022 45.173 45.100 0.085 0.000 0.917 112 G HN 0.118 nan 8.290 nan 0.000 0.493 113 L N -1.011 120.220 121.223 0.014 0.000 1.301 113 L HA 0.314 4.654 4.340 0.001 0.000 0.088 113 L C -0.009 176.846 176.870 -0.025 0.000 1.466 113 L CA 0.111 54.947 54.840 -0.008 0.000 1.141 113 L CB -0.413 41.645 42.059 -0.001 0.000 2.338 113 L HN 0.412 nan 8.230 nan 0.000 0.453 114 E N 1.892 122.079 120.200 -0.021 0.000 2.415 114 E HA 0.449 4.800 4.350 0.001 0.000 0.262 114 E C -0.303 176.257 176.600 -0.066 0.000 1.038 114 E CA 0.580 56.958 56.400 -0.036 0.000 0.921 114 E CB 1.139 30.825 29.700 -0.023 0.000 0.950 114 E HN 0.309 nan 8.360 nan 0.000 0.438 115 V N -1.198 118.667 119.914 -0.081 0.000 3.130 115 V HA 0.713 4.834 4.120 0.001 0.000 0.310 115 V C 0.297 176.325 176.094 -0.111 0.000 1.158 115 V CA -0.558 61.665 62.300 -0.129 0.000 1.029 115 V CB 1.827 33.568 31.823 -0.137 0.000 1.057 115 V HN 0.750 nan 8.190 nan 0.000 0.436 116 S N 0.063 115.676 115.700 -0.145 0.000 3.339 116 S HA 0.405 4.875 4.470 0.001 0.000 0.221 116 S C 0.604 175.152 174.600 -0.086 0.000 1.059 116 S CA 0.266 58.409 58.200 -0.094 0.000 1.365 116 S CB 0.305 63.453 63.200 -0.086 0.000 1.065 116 S HN 0.742 nan 8.310 nan 0.000 0.618 117 D N 1.705 122.070 120.400 -0.058 0.000 2.317 117 D HA 0.352 4.992 4.640 0.001 0.000 0.211 117 D C 0.599 176.867 176.300 -0.053 0.000 0.966 117 D CA 0.779 54.760 54.000 -0.032 0.000 0.876 117 D CB -0.070 40.734 40.800 0.006 0.000 0.927 117 D HN 0.575 nan 8.370 nan 0.000 0.519 118 A N 0.553 123.299 122.820 -0.123 0.000 2.320 118 A HA 0.482 4.803 4.320 0.001 0.000 0.334 118 A C -0.089 177.300 177.584 -0.325 0.000 1.147 118 A CA -0.536 51.387 52.037 -0.191 0.000 0.820 118 A CB 1.173 20.067 19.000 -0.177 0.000 1.218 118 A HN -0.055 nan 8.150 nan 0.000 0.482 119 I N 2.006 122.385 120.570 -0.319 0.000 2.278 119 I HA 0.055 4.226 4.170 0.001 0.000 0.300 119 I C -0.088 175.820 176.117 -0.349 0.000 1.174 119 I CA -0.195 60.932 61.300 -0.289 0.000 1.347 119 I CB -0.851 36.997 38.000 -0.253 0.000 1.473 119 I HN 0.440 nan 8.210 nan 0.000 0.595 120 C N 6.389 125.403 119.300 -0.476 0.000 2.648 120 C HA 0.041 4.501 4.460 0.001 0.000 0.406 120 C C 1.362 176.292 174.990 -0.099 0.000 1.406 120 C CA -0.406 58.304 59.018 -0.513 0.000 1.610 120 C CB -1.509 25.991 27.740 -0.401 0.000 2.451 120 C HN 0.799 nan 8.230 nan 0.000 0.608 121 N N 1.408 120.162 118.700 0.091 0.000 2.571 121 N HA 0.291 5.032 4.740 0.001 0.000 0.298 121 N C 0.414 176.029 175.510 0.175 0.000 1.671 121 N CA -0.334 52.783 53.050 0.113 0.000 0.900 121 N CB -0.157 38.379 38.487 0.082 0.000 1.365 121 N HN 0.413 nan 8.380 nan 0.000 0.493 122 V N -1.407 118.628 119.914 0.201 0.000 0.497 122 V HA -0.363 3.758 4.120 0.001 0.000 0.092 122 V C 0.712 176.908 176.094 0.170 0.000 2.331 122 V CA 2.251 64.656 62.300 0.176 0.000 3.613 122 V CB -1.793 30.143 31.823 0.189 0.000 0.899 122 V HN 0.741 nan 8.190 nan 0.000 0.942 123 I N -1.510 119.175 120.570 0.192 0.000 3.195 123 I HA 0.835 5.005 4.170 0.001 0.000 0.313 123 I C -0.732 175.529 176.117 0.239 0.000 1.237 123 I CA -0.705 60.712 61.300 0.195 0.000 0.963 123 I CB 1.812 39.934 38.000 0.204 0.000 1.278 123 I HN 0.489 nan 8.210 nan 0.000 0.460 124 H N 1.809 120.968 119.070 0.148 0.000 2.572 124 H HA 0.911 5.468 4.556 0.001 0.000 0.359 124 H C -1.504 173.910 175.328 0.144 0.000 1.134 124 H CA -0.180 55.978 56.048 0.185 0.000 1.187 124 H CB 1.940 31.829 29.762 0.212 0.000 1.597 124 H HN 1.066 nan 8.280 nan 0.000 0.524 125 A N 3.029 125.439 122.820 -0.682 0.000 2.455 125 A HA 0.484 4.804 4.320 0.001 0.000 0.300 125 A C -0.741 176.559 177.584 -0.473 0.000 1.040 125 A CA -0.772 51.034 52.037 -0.385 0.000 0.697 125 A CB 1.273 20.198 19.000 -0.124 0.000 1.265 125 A HN 0.747 nan 8.150 nan 0.000 0.407 126 S N 1.259 116.876 115.700 -0.138 0.000 2.552 126 S HA 0.129 4.600 4.470 0.001 0.000 0.289 126 S C 0.834 175.435 174.600 0.002 0.000 1.304 126 S CA 0.621 58.842 58.200 0.036 0.000 1.063 126 S CB 0.634 63.895 63.200 0.102 0.000 0.848 126 S HN 0.827 nan 8.310 nan 0.000 0.499 127 D N 0.619 121.044 120.400 0.043 0.000 2.323 127 D HA 0.025 4.666 4.640 0.001 0.000 0.209 127 D C 0.651 176.976 176.300 0.041 0.000 0.973 127 D CA 0.317 54.342 54.000 0.041 0.000 0.874 127 D CB 0.020 40.862 40.800 0.069 0.000 0.930 127 D HN 0.440 nan 8.370 nan 0.000 0.521 128 S N -2.043 113.684 115.700 0.045 0.000 2.625 128 S HA 0.390 4.860 4.470 0.001 0.000 0.271 128 S C 0.334 174.958 174.600 0.040 0.000 1.161 128 S CA -1.018 57.206 58.200 0.040 0.000 0.820 128 S CB 1.827 65.050 63.200 0.038 0.000 1.137 128 S HN -0.116 nan 8.310 nan 0.000 0.470 129 K N 0.653 121.074 120.400 0.036 0.000 2.097 129 K HA -0.082 4.238 4.320 0.001 0.000 0.206 129 K C 1.908 178.526 176.600 0.029 0.000 1.049 129 K CA 1.556 57.861 56.287 0.030 0.000 0.933 129 K CB -0.207 32.309 32.500 0.026 0.000 0.717 129 K HN 0.750 nan 8.250 nan 0.000 0.442 130 E N 0.702 120.919 120.200 0.029 0.000 2.051 130 E HA -0.148 4.203 4.350 0.001 0.000 0.192 130 E C 1.886 178.508 176.600 0.036 0.000 0.991 130 E CA 1.201 57.617 56.400 0.026 0.000 0.799 130 E CB 0.154 29.866 29.700 0.021 0.000 0.748 130 E HN 0.108 nan 8.360 nan 0.000 0.449 131 S N 0.275 116.002 115.700 0.045 0.000 2.368 131 S HA -0.153 4.317 4.470 0.001 0.000 0.225 131 S C 1.971 176.626 174.600 0.093 0.000 1.030 131 S CA 0.907 59.145 58.200 0.064 0.000 0.999 131 S CB -0.228 63.018 63.200 0.076 0.000 0.844 131 S HN 0.465 nan 8.310 nan 0.000 0.459 132 A N 1.489 124.359 122.820 0.082 0.000 1.883 132 A HA -0.214 4.106 4.320 0.001 0.000 0.217 132 A C 2.041 179.675 177.584 0.084 0.000 1.186 132 A CA 1.943 54.033 52.037 0.088 0.000 0.624 132 A CB -0.761 18.267 19.000 0.047 0.000 0.822 132 A HN 0.618 nan 8.150 nan 0.000 0.444 133 E N -0.558 119.675 120.200 0.055 0.000 2.085 133 E HA -0.249 4.101 4.350 0.001 0.000 0.194 133 E C 2.309 178.943 176.600 0.057 0.000 0.994 133 E CA 1.344 57.771 56.400 0.045 0.000 0.801 133 E CB -0.165 29.550 29.700 0.026 0.000 0.743 133 E HN 0.583 nan 8.360 nan 0.000 0.453 134 R N 0.317 120.851 120.500 0.057 0.000 2.075 134 R HA -0.148 4.193 4.340 0.001 0.000 0.232 134 R C 2.107 178.458 176.300 0.084 0.000 1.126 134 R CA 1.778 57.907 56.100 0.049 0.000 0.963 134 R CB -0.023 30.296 30.300 0.032 0.000 0.858 134 R HN 0.231 nan 8.270 nan 0.000 0.435 135 E N 0.229 120.519 120.200 0.150 0.000 2.072 135 E HA -0.159 4.191 4.350 0.001 0.000 0.191 135 E C 2.041 178.840 176.600 0.331 0.000 0.985 135 E CA 1.345 57.915 56.400 0.284 0.000 0.801 135 E CB -0.062 29.873 29.700 0.392 0.000 0.750 135 E HN 0.377 nan 8.360 nan 0.000 0.452 136 I N 0.956 121.679 120.570 0.255 0.000 2.264 136 I HA -0.278 3.893 4.170 0.001 0.000 0.248 136 I C 2.267 178.540 176.117 0.259 0.000 1.111 136 I CA 0.816 62.285 61.300 0.282 0.000 1.382 136 I CB -0.175 37.907 38.000 0.136 0.000 1.060 136 I HN 0.019 nan 8.210 nan 0.000 0.418 137 S N 0.815 116.597 115.700 0.136 0.000 2.383 137 S HA -0.072 4.399 4.470 0.001 0.000 0.227 137 S C 1.967 176.565 174.600 -0.002 0.000 1.026 137 S CA 1.081 59.321 58.200 0.067 0.000 0.981 137 S CB -0.248 62.968 63.200 0.028 0.000 0.818 137 S HN 0.364 nan 8.310 nan 0.000 0.472 138 L N -0.613 120.565 121.223 -0.075 0.000 2.141 138 L HA -0.031 4.310 4.340 0.001 0.000 0.209 138 L C 1.721 178.282 176.870 -0.515 0.000 1.094 138 L CA 1.267 55.906 54.840 -0.336 0.000 0.763 138 L CB -0.375 41.366 42.059 -0.530 0.000 0.908 138 L HN 0.297 nan 8.230 nan 0.000 0.437 139 F N -2.056 117.858 119.950 -0.061 0.000 2.622 139 F HA 0.210 4.737 4.527 0.001 0.000 0.288 139 F C 0.525 176.036 175.800 -0.482 0.000 1.120 139 F CA -0.271 57.566 58.000 -0.271 0.000 1.423 139 F CB 0.285 39.094 39.000 -0.318 0.000 1.127 139 F HN -0.230 nan 8.300 nan 0.000 0.588 140 F N 0.533 120.552 119.950 0.115 0.000 2.520 140 F HA 0.450 4.978 4.527 0.001 0.000 0.322 140 F C 0.060 175.857 175.800 -0.006 0.000 1.103 140 F CA -1.346 56.680 58.000 0.043 0.000 0.926 140 F CB 1.423 40.436 39.000 0.022 0.000 1.154 140 F HN -0.444 nan 8.300 nan 0.000 0.453 141 K N 3.317 123.808 120.400 0.152 0.000 2.098 141 K HA 0.300 4.621 4.320 0.001 0.000 0.261 141 K C -1.896 174.730 176.600 0.044 0.000 0.987 141 K CA -1.566 54.762 56.287 0.067 0.000 0.916 141 K CB 1.177 33.697 32.500 0.034 0.000 1.039 141 K HN 0.209 nan 8.250 nan 0.000 0.455 142 P HA -0.194 nan 4.420 nan 0.000 0.217 142 P C 0.083 177.331 177.300 -0.087 0.000 1.148 142 P CA 1.334 64.413 63.100 -0.036 0.000 0.834 142 P CB 0.276 31.965 31.700 -0.018 0.000 0.783 143 E N -0.652 119.518 120.200 -0.050 0.000 2.472 143 E HA -0.125 4.226 4.350 0.001 0.000 0.200 143 E C 1.261 177.772 176.600 -0.149 0.000 1.046 143 E CA 0.777 57.148 56.400 -0.049 0.000 0.871 143 E CB -0.615 29.100 29.700 0.024 0.000 0.806 143 E HN 0.478 nan 8.360 nan 0.000 0.533 144 E N -0.335 119.750 120.200 -0.191 0.000 2.481 144 E HA 0.162 4.513 4.350 0.001 0.000 0.198 144 E C -0.206 175.974 176.600 -0.699 0.000 1.027 144 E CA -0.074 56.181 56.400 -0.241 0.000 0.900 144 E CB 0.512 30.318 29.700 0.176 0.000 0.993 144 E HN 0.160 nan 8.360 nan 0.000 0.482 145 L N 1.167 121.929 121.223 -0.769 0.000 2.322 145 L HA 0.464 4.805 4.340 0.001 0.000 0.281 145 L C -0.701 175.684 176.870 -0.809 0.000 1.014 145 L CA -0.812 53.620 54.840 -0.680 0.000 0.815 145 L CB 0.835 42.694 42.059 -0.333 0.000 1.247 145 L HN -0.101 nan 8.230 nan 0.000 0.421 146 F N 0.367 120.355 119.950 0.064 0.000 2.579 146 F HA 0.472 5.000 4.527 0.001 0.000 0.324 146 F C 0.111 175.992 175.800 0.134 0.000 1.058 146 F CA -0.890 57.188 58.000 0.129 0.000 0.944 146 F CB 1.659 40.778 39.000 0.198 0.000 1.245 146 F HN 0.363 nan 8.300 nan 0.000 0.477 147 E N 1.911 122.313 120.200 0.336 0.000 2.145 147 E HA 0.456 4.806 4.350 0.001 0.000 0.262 147 E C -1.886 174.865 176.600 0.252 0.000 0.883 147 E CA -0.533 55.965 56.400 0.164 0.000 0.748 147 E CB 1.111 30.869 29.700 0.097 0.000 1.140 147 E HN 0.586 nan 8.360 nan 0.000 0.417 148 Y N 1.740 122.090 120.300 0.084 0.000 2.624 148 Y HA 0.600 5.150 4.550 0.000 0.000 0.334 148 Y C -3.053 172.886 175.900 0.064 0.000 1.155 148 Y CA -2.536 55.605 58.100 0.067 0.000 1.046 148 Y CB 0.858 39.350 38.460 0.054 0.000 1.316 148 Y HN 0.215 nan 8.280 nan 0.000 0.457 149 P HA 0.371 nan 4.420 nan 0.000 0.290 149 P C -0.807 176.611 177.300 0.196 0.000 1.276 149 P CA -0.355 62.811 63.100 0.111 0.000 0.808 149 P CB 1.751 33.544 31.700 0.156 0.000 0.966 150 R N 1.625 122.180 120.500 0.093 0.000 2.549 150 R HA 0.419 4.759 4.340 0.001 0.000 0.267 150 R C 1.618 178.019 176.300 0.169 0.000 1.045 150 R CA -0.233 55.956 56.100 0.150 0.000 1.115 150 R CB 0.932 31.273 30.300 0.068 0.000 1.121 150 R HN 0.558 nan 8.270 nan 0.000 0.543 151 A N 1.809 124.731 122.820 0.169 0.000 1.873 151 A HA -0.290 4.031 4.320 0.001 0.000 0.219 151 A C 1.705 179.413 177.584 0.208 0.000 1.269 151 A CA 2.764 54.920 52.037 0.199 0.000 0.671 151 A CB -0.915 18.175 19.000 0.151 0.000 0.842 151 A HN 0.752 nan 8.150 nan 0.000 0.460 152 A N -1.163 121.679 122.820 0.037 0.000 2.238 152 A HA 0.135 4.455 4.320 0.001 0.000 0.208 152 A C 1.317 178.742 177.584 -0.265 0.000 1.177 152 A CA 1.170 53.051 52.037 -0.259 0.000 0.804 152 A CB -0.589 18.280 19.000 -0.218 0.000 0.823 152 A HN 0.501 nan 8.150 nan 0.000 0.482 153 D N 0.571 120.982 120.400 0.018 0.000 2.149 153 D HA -0.236 4.405 4.640 0.001 0.000 0.194 153 D C 1.863 178.223 176.300 0.099 0.000 1.001 153 D CA 1.716 55.794 54.000 0.129 0.000 0.849 153 D CB -0.445 40.433 40.800 0.130 0.000 0.939 153 D HN 0.913 nan 8.370 nan 0.000 0.449 154 W N 0.421 121.800 121.300 0.131 0.000 2.350 154 W HA -0.165 4.495 4.660 0.001 0.000 0.289 154 W C 1.905 178.447 176.519 0.037 0.000 1.215 154 W CA 0.032 57.422 57.345 0.076 0.000 1.236 154 W CB -1.497 27.994 29.460 0.052 0.000 1.130 154 W HN -0.046 nan 8.180 nan 0.000 0.541 155 F N 1.559 120.904 119.950 -1.008 0.000 2.216 155 F HA -0.191 4.336 4.527 -0.001 0.000 0.300 155 F C 1.736 177.126 175.800 -0.684 0.000 1.085 155 F CA 1.583 58.929 58.000 -1.089 0.000 1.326 155 F CB -0.556 37.483 39.000 -1.601 0.000 1.027 155 F HN -0.254 nan 8.300 nan 0.000 0.497 156 Y N 0.342 120.628 120.300 -0.024 0.000 2.466 156 Y HA 0.193 4.744 4.550 0.002 0.000 0.272 156 Y C 0.767 176.644 175.900 -0.038 0.000 1.169 156 Y CA -0.358 57.738 58.100 -0.006 0.000 1.285 156 Y CB -0.759 37.720 38.460 0.033 0.000 1.078 156 Y HN -0.234 nan 8.280 nan 0.000 0.523 157 K N 1.644 122.081 120.400 0.062 0.000 2.485 157 K HA 0.024 4.345 4.320 0.001 0.000 0.277 157 K C -0.170 176.438 176.600 0.013 0.000 0.990 157 K CA 0.284 56.603 56.287 0.054 0.000 0.994 157 K CB 0.351 32.891 32.500 0.067 0.000 0.906 157 K HN 0.105 nan 8.250 nan 0.000 0.488 158 K N 2.120 122.532 120.400 0.020 0.000 2.266 158 K HA 0.135 4.455 4.320 0.001 0.000 0.274 158 K C 0.513 177.114 176.600 0.002 0.000 1.090 158 K CA -0.542 55.749 56.287 0.006 0.000 0.925 158 K CB 1.175 33.683 32.500 0.013 0.000 1.225 158 K HN 0.715 nan 8.250 nan 0.000 0.458 159 G N 0.000 108.795 108.800 -0.009 0.000 5.446 159 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 159 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 159 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 159 G HN 0.000 nan 8.290 nan 0.000 0.925