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 1szz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVRKILRMGD PILRKISEPV TEDEIQTKEF KKLIRDMFTT MRHAEGVGLA DATA SEQUENCE APQIGILKQI VVVGSEDNER YPGTPDVPER IILNPVITPL TKDTSGFWEG DATA SEQUENCE CLSVPGMRGY VERPNQIRMQ WMDEKGNQFD ETIDGYKAIV YQHECDHLQG DATA SEQUENCE ILYVDRLKDT KLFGFNETLD S 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.601 174.600 0.001 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.200 63.200 0.000 0.000 0.593 2 V N 1.953 121.855 119.914 -0.020 0.000 2.427 2 V HA 0.602 4.736 4.120 0.023 0.000 0.286 2 V C 0.289 176.346 176.094 -0.062 0.000 1.034 2 V CA -0.595 61.673 62.300 -0.053 0.000 0.893 2 V CB 1.339 33.085 31.823 -0.128 0.000 0.982 2 V HN 0.806 nan 8.190 nan 0.000 0.452 3 R N 2.469 122.935 120.500 -0.058 0.000 2.758 3 R HA 0.506 4.860 4.340 0.023 0.000 0.265 3 R C -0.373 175.891 176.300 -0.059 0.000 1.016 3 R CA -1.036 55.035 56.100 -0.050 0.000 1.040 3 R CB 1.969 32.248 30.300 -0.036 0.000 1.152 3 R HN 0.593 nan 8.270 nan 0.000 0.503 4 K N 1.628 122.001 120.400 -0.045 0.000 2.270 4 K HA 0.239 4.572 4.320 0.023 0.000 0.276 4 K C -0.449 176.133 176.600 -0.030 0.000 1.023 4 K CA -0.168 56.096 56.287 -0.039 0.000 0.955 4 K CB 0.572 33.057 32.500 -0.025 0.000 0.975 4 K HN 0.420 nan 8.250 nan 0.000 0.471 5 I N 5.734 126.291 120.570 -0.022 0.000 2.336 5 I HA 0.160 4.343 4.170 0.023 0.000 0.292 5 I C -0.046 176.069 176.117 -0.003 0.000 0.991 5 I CA -0.876 60.415 61.300 -0.015 0.000 1.227 5 I CB 1.246 39.244 38.000 -0.004 0.000 1.366 5 I HN 0.464 nan 8.210 nan 0.000 0.466 6 L N 6.601 127.819 121.223 -0.008 0.000 2.416 6 L HA 0.299 4.653 4.340 0.023 0.000 0.272 6 L C 0.415 177.296 176.870 0.018 0.000 1.161 6 L CA -0.468 54.374 54.840 0.003 0.000 0.845 6 L CB -0.106 41.951 42.059 -0.002 0.000 1.119 6 L HN 0.525 nan 8.230 nan 0.000 0.464 7 R N 3.223 123.740 120.500 0.027 0.000 2.500 7 R HA 0.375 4.728 4.340 0.023 0.000 0.277 7 R C -0.169 176.155 176.300 0.041 0.000 1.026 7 R CA -0.989 55.137 56.100 0.043 0.000 1.058 7 R CB 1.255 31.583 30.300 0.046 0.000 1.078 7 R HN 0.653 nan 8.270 nan 0.000 0.509 8 M N 1.405 121.034 119.600 0.050 0.000 2.284 8 M HA 0.034 4.527 4.480 0.023 0.000 0.351 8 M C 0.524 176.840 176.300 0.027 0.000 1.443 8 M CA 2.040 57.361 55.300 0.035 0.000 1.031 8 M CB 0.132 32.750 32.600 0.030 0.000 1.893 8 M HN 0.962 nan 8.290 nan 0.000 0.456 9 G N 3.236 112.046 108.800 0.017 0.000 3.288 9 G HA2 -0.188 3.786 3.960 0.023 0.000 0.195 9 G HA3 -0.188 3.786 3.960 0.023 0.000 0.195 9 G C -0.241 174.666 174.900 0.011 0.000 1.093 9 G CA -0.054 45.055 45.100 0.014 0.000 0.852 9 G HN 0.725 nan 8.290 nan 0.000 0.453 10 D N 2.950 123.358 120.400 0.014 0.000 2.450 10 D HA 0.243 4.896 4.640 0.023 0.000 0.247 10 D C -0.290 176.014 176.300 0.008 0.000 1.162 10 D CA -0.709 53.297 54.000 0.011 0.000 0.879 10 D CB 1.872 42.679 40.800 0.011 0.000 1.163 10 D HN 0.218 nan 8.370 nan 0.000 0.472 11 P HA -0.121 nan 4.420 nan 0.000 0.223 11 P C 1.829 179.131 177.300 0.003 0.000 1.151 11 P CA 0.185 63.286 63.100 0.002 0.000 0.787 11 P CB 0.431 32.132 31.700 0.000 0.000 0.788 12 I N 0.144 120.717 120.570 0.004 0.000 2.248 12 I HA -0.205 3.979 4.170 0.023 0.000 0.248 12 I C 2.379 178.501 176.117 0.009 0.000 1.107 12 I CA 1.295 62.598 61.300 0.005 0.000 1.373 12 I CB -1.268 36.734 38.000 0.003 0.000 1.055 12 I HN 0.007 nan 8.210 nan 0.000 0.418 13 L N 0.021 121.252 121.223 0.014 0.000 2.549 13 L HA -0.137 4.217 4.340 0.023 0.000 0.229 13 L C 2.012 178.896 176.870 0.024 0.000 1.158 13 L CA 0.650 55.508 54.840 0.031 0.000 0.842 13 L CB -0.408 41.676 42.059 0.041 0.000 0.952 13 L HN 0.214 nan 8.230 nan 0.000 0.452 14 R N -0.435 120.069 120.500 0.005 0.000 2.437 14 R HA 0.227 4.580 4.340 0.023 0.000 0.257 14 R C 0.251 176.546 176.300 -0.009 0.000 0.927 14 R CA 0.071 56.165 56.100 -0.009 0.000 1.078 14 R CB 0.232 30.523 30.300 -0.016 0.000 1.161 14 R HN 0.264 nan 8.270 nan 0.000 0.529 15 K N 0.904 121.303 120.400 -0.002 0.000 2.087 15 K HA 0.400 4.734 4.320 0.023 0.000 0.255 15 K C 0.133 176.732 176.600 -0.002 0.000 0.988 15 K CA -0.509 55.776 56.287 -0.003 0.000 0.915 15 K CB 1.416 33.916 32.500 -0.001 0.000 1.043 15 K HN -0.139 nan 8.250 nan 0.000 0.457 16 I N 2.174 122.741 120.570 -0.004 0.000 2.396 16 I HA 0.008 4.191 4.170 0.023 0.000 0.289 16 I C 0.110 176.229 176.117 0.002 0.000 1.056 16 I CA -0.046 61.252 61.300 -0.003 0.000 1.365 16 I CB 1.091 39.087 38.000 -0.006 0.000 1.407 16 I HN 0.513 nan 8.210 nan 0.000 0.509 17 S N 6.075 121.778 115.700 0.006 0.000 2.565 17 S HA 0.166 4.649 4.470 0.023 0.000 0.276 17 S C -0.039 174.568 174.600 0.011 0.000 1.326 17 S CA -0.798 57.409 58.200 0.011 0.000 1.045 17 S CB 0.687 63.896 63.200 0.014 0.000 0.918 17 S HN 0.646 nan 8.310 nan 0.000 0.505 18 E N 1.452 121.661 120.200 0.014 0.000 2.227 18 E HA 0.508 4.872 4.350 0.023 0.000 0.268 18 E C -3.020 173.591 176.600 0.018 0.000 0.990 18 E CA -2.597 53.811 56.400 0.013 0.000 0.856 18 E CB 0.055 29.761 29.700 0.010 0.000 1.159 18 E HN 0.157 nan 8.360 nan 0.000 0.401 19 P HA -0.118 nan 4.420 nan 0.000 0.270 19 P C -0.850 176.459 177.300 0.015 0.000 1.216 19 P CA 0.049 63.159 63.100 0.017 0.000 0.788 19 P CB 0.396 32.101 31.700 0.009 0.000 0.883 20 V N 0.966 120.887 119.914 0.011 0.000 2.459 20 V HA 0.343 4.476 4.120 0.023 0.000 0.295 20 V C 0.630 176.696 176.094 -0.046 0.000 1.029 20 V CA -0.505 61.788 62.300 -0.012 0.000 0.874 20 V CB 1.236 33.059 31.823 0.000 0.000 0.985 20 V HN 0.654 nan 8.190 nan 0.000 0.438 21 T N 0.739 115.252 114.554 -0.068 0.000 2.904 21 T HA 0.423 4.787 4.350 0.023 0.000 0.290 21 T C 1.218 175.855 174.700 -0.106 0.000 1.018 21 T CA 0.219 62.276 62.100 -0.070 0.000 1.075 21 T CB 1.357 70.190 68.868 -0.058 0.000 0.986 21 T HN 0.907 nan 8.240 nan 0.000 0.523 22 E N 0.784 120.935 120.200 -0.082 0.000 2.463 22 E HA -0.095 4.269 4.350 0.023 0.000 0.201 22 E C 1.238 177.775 176.600 -0.105 0.000 1.045 22 E CA 1.447 57.794 56.400 -0.089 0.000 0.872 22 E CB -0.841 28.822 29.700 -0.063 0.000 0.797 22 E HN 0.829 nan 8.360 nan 0.000 0.538 23 D N -0.266 120.072 120.400 -0.105 0.000 2.369 23 D HA 0.018 4.672 4.640 0.023 0.000 0.231 23 D C 1.835 178.050 176.300 -0.141 0.000 0.967 23 D CA 0.749 54.691 54.000 -0.097 0.000 0.905 23 D CB -0.291 40.471 40.800 -0.063 0.000 1.044 23 D HN 0.570 nan 8.370 nan 0.000 0.487 24 E N 0.701 120.799 120.200 -0.171 0.000 2.147 24 E HA -0.203 4.161 4.350 0.023 0.000 0.199 24 E C 1.998 178.304 176.600 -0.489 0.000 1.005 24 E CA 1.056 57.322 56.400 -0.224 0.000 0.810 24 E CB -0.413 29.173 29.700 -0.191 0.000 0.736 24 E HN 0.415 nan 8.360 nan 0.000 0.460 25 I N -0.922 119.227 120.570 -0.702 0.000 2.953 25 I HA -0.217 3.966 4.170 0.023 0.000 0.271 25 I C 1.756 177.673 176.117 -0.334 0.000 1.286 25 I CA 1.455 62.135 61.300 -1.034 0.000 1.449 25 I CB -0.270 37.386 38.000 -0.573 0.000 1.086 25 I HN -0.037 nan 8.210 nan 0.000 0.483 26 Q N 0.629 120.333 119.800 -0.160 0.000 2.378 26 Q HA 0.303 4.656 4.340 0.023 0.000 0.229 26 Q C 1.212 177.242 176.000 0.050 0.000 0.882 26 Q CA 0.611 56.408 55.803 -0.009 0.000 0.936 26 Q CB 0.253 28.977 28.738 -0.023 0.000 1.092 26 Q HN 0.726 nan 8.270 nan 0.000 0.535 27 T N 0.340 114.918 114.554 0.040 0.000 2.933 27 T HA 0.150 4.513 4.350 0.023 0.000 0.306 27 T C 1.145 175.931 174.700 0.143 0.000 1.045 27 T CA 0.758 62.907 62.100 0.083 0.000 1.143 27 T CB 0.273 69.191 68.868 0.084 0.000 1.003 27 T HN 0.244 nan 8.240 nan 0.000 0.540 28 K N 1.788 122.247 120.400 0.098 0.000 2.147 28 K HA 0.156 4.490 4.320 0.023 0.000 0.205 28 K C 2.454 179.115 176.600 0.101 0.000 1.049 28 K CA 1.987 58.330 56.287 0.092 0.000 0.936 28 K CB -1.525 31.010 32.500 0.058 0.000 0.722 28 K HN 1.002 nan 8.250 nan 0.000 0.446 29 E N 0.090 120.353 120.200 0.105 0.000 2.110 29 E HA -0.096 4.267 4.350 0.023 0.000 0.193 29 E C 1.824 178.502 176.600 0.130 0.000 0.988 29 E CA 1.373 57.831 56.400 0.096 0.000 0.804 29 E CB -0.773 28.980 29.700 0.088 0.000 0.745 29 E HN 0.726 nan 8.360 nan 0.000 0.458 30 F N 1.975 121.940 119.950 0.025 0.000 2.031 30 F HA -0.041 4.498 4.527 0.021 0.000 0.295 30 F C 2.919 178.744 175.800 0.041 0.000 1.133 30 F CA 3.428 61.447 58.000 0.031 0.000 1.188 30 F CB -0.749 38.270 39.000 0.031 0.000 0.974 30 F HN 0.301 nan 8.300 nan 0.000 0.473 31 K N 0.547 120.983 120.400 0.060 0.000 2.127 31 K HA -0.240 4.094 4.320 0.023 0.000 0.208 31 K C 2.128 178.670 176.600 -0.096 0.000 1.047 31 K CA 2.651 58.906 56.287 -0.054 0.000 0.927 31 K CB -2.024 30.523 32.500 0.080 0.000 0.716 31 K HN 0.595 nan 8.250 nan 0.000 0.450 32 K N 0.289 120.661 120.400 -0.045 0.000 2.103 32 K HA 0.225 4.558 4.320 0.023 0.000 0.204 32 K C 2.274 178.836 176.600 -0.064 0.000 1.052 32 K CA 1.408 57.675 56.287 -0.033 0.000 0.945 32 K CB -0.742 31.756 32.500 -0.002 0.000 0.722 32 K HN 0.382 nan 8.250 nan 0.000 0.443 33 L N 0.844 121.998 121.223 -0.114 0.000 1.970 33 L HA -0.125 4.229 4.340 0.023 0.000 0.212 33 L C 2.325 179.107 176.870 -0.146 0.000 1.071 33 L CA 1.611 56.376 54.840 -0.126 0.000 0.751 33 L CB -0.353 41.614 42.059 -0.153 0.000 0.889 33 L HN 0.378 nan 8.230 nan 0.000 0.432 34 I N 0.252 120.665 120.570 -0.262 0.000 2.068 34 I HA -0.407 3.777 4.170 0.023 0.000 0.238 34 I C 3.018 179.177 176.117 0.069 0.000 1.046 34 I CA 2.292 63.512 61.300 -0.134 0.000 1.306 34 I CB -2.063 35.836 38.000 -0.169 0.000 1.023 34 I HN 0.399 nan 8.210 nan 0.000 0.399 35 R N 0.979 121.506 120.500 0.045 0.000 2.136 35 R HA -0.267 4.086 4.340 0.023 0.000 0.242 35 R C 1.940 178.296 176.300 0.094 0.000 1.131 35 R CA 2.481 58.630 56.100 0.081 0.000 0.937 35 R CB -1.954 28.357 30.300 0.019 0.000 0.863 35 R HN 0.497 nan 8.270 nan 0.000 0.435 36 D N 0.252 120.671 120.400 0.031 0.000 2.106 36 D HA -0.164 4.489 4.640 0.023 0.000 0.191 36 D C 2.171 178.485 176.300 0.023 0.000 0.997 36 D CA 1.947 55.958 54.000 0.019 0.000 0.834 36 D CB -0.375 40.418 40.800 -0.011 0.000 0.956 36 D HN 0.555 nan 8.370 nan 0.000 0.448 37 M N -0.578 119.013 119.600 -0.014 0.000 2.110 37 M HA -0.221 4.273 4.480 0.023 0.000 0.257 37 M C 2.239 178.507 176.300 -0.054 0.000 1.071 37 M CA 1.504 56.759 55.300 -0.075 0.000 1.096 37 M CB -0.561 31.941 32.600 -0.165 0.000 1.300 37 M HN -0.001 nan 8.290 nan 0.000 0.411 38 F N 0.478 120.414 119.950 -0.024 0.000 2.026 38 F HA -0.253 4.287 4.527 0.021 0.000 0.296 38 F C 2.735 178.542 175.800 0.012 0.000 1.133 38 F CA 2.048 60.046 58.000 -0.004 0.000 1.188 38 F CB -1.031 37.964 39.000 -0.008 0.000 0.968 38 F HN 0.144 nan 8.300 nan 0.000 0.476 39 T N -0.965 113.724 114.554 0.226 0.000 2.760 39 T HA -0.232 4.131 4.350 0.023 0.000 0.269 39 T C 1.800 176.572 174.700 0.121 0.000 1.047 39 T CA 1.934 64.118 62.100 0.140 0.000 1.139 39 T CB -0.672 68.250 68.868 0.089 0.000 0.855 39 T HN 0.312 nan 8.240 nan 0.000 0.471 40 T N 1.754 116.356 114.554 0.080 0.000 2.770 40 T HA 0.059 4.423 4.350 0.023 0.000 0.263 40 T C 1.933 176.683 174.700 0.083 0.000 1.039 40 T CA 1.152 63.281 62.100 0.048 0.000 1.142 40 T CB -0.323 68.542 68.868 -0.005 0.000 0.868 40 T HN 0.358 nan 8.240 nan 0.000 0.435 41 M N 0.989 120.622 119.600 0.055 0.000 2.086 41 M HA -0.135 4.358 4.480 0.023 0.000 0.261 41 M C 2.374 178.739 176.300 0.108 0.000 1.067 41 M CA 1.566 56.898 55.300 0.053 0.000 1.116 41 M CB -0.093 32.497 32.600 -0.017 0.000 1.348 41 M HN -0.046 nan 8.290 nan 0.000 0.407 42 R N -0.403 120.178 120.500 0.135 0.000 2.103 42 R HA -0.222 4.132 4.340 0.023 0.000 0.242 42 R C 2.354 178.718 176.300 0.106 0.000 1.142 42 R CA 1.803 57.978 56.100 0.125 0.000 0.960 42 R CB -1.709 28.671 30.300 0.134 0.000 0.858 42 R HN 0.663 nan 8.270 nan 0.000 0.439 43 H N 0.643 119.741 119.070 0.046 0.000 2.293 43 H HA -0.018 4.552 4.556 0.022 0.000 0.300 43 H C 1.334 176.683 175.328 0.035 0.000 1.082 43 H CA 1.926 57.995 56.048 0.034 0.000 1.308 43 H CB 0.071 29.851 29.762 0.029 0.000 1.375 43 H HN 0.167 nan 8.280 nan 0.000 0.495 44 A N 0.478 123.463 122.820 0.276 0.000 2.235 44 A HA -0.001 4.333 4.320 0.023 0.000 0.208 44 A C 0.525 178.175 177.584 0.110 0.000 1.172 44 A CA 0.688 52.848 52.037 0.204 0.000 0.786 44 A CB -0.317 18.794 19.000 0.186 0.000 0.804 44 A HN 0.675 nan 8.150 nan 0.000 0.479 45 E N -1.485 118.761 120.200 0.078 0.000 2.340 45 E HA -0.162 4.202 4.350 0.023 0.000 0.240 45 E C 0.524 177.228 176.600 0.174 0.000 1.154 45 E CA 0.174 56.622 56.400 0.081 0.000 0.717 45 E CB -2.044 27.676 29.700 0.034 0.000 1.250 45 E HN 0.704 nan 8.360 nan 0.000 0.386 46 G N -0.606 108.279 108.800 0.142 0.000 2.488 46 G HA2 0.461 4.434 3.960 0.023 0.000 0.318 46 G HA3 0.461 4.434 3.960 0.023 0.000 0.318 46 G C 0.796 175.774 174.900 0.131 0.000 1.188 46 G CA -0.499 44.681 45.100 0.133 0.000 0.944 46 G HN 0.056 nan 8.290 nan 0.000 0.495 47 V N 0.013 119.982 119.914 0.092 0.000 3.644 47 V HA 0.425 4.559 4.120 0.023 0.000 0.267 47 V C 1.275 177.384 176.094 0.026 0.000 1.277 47 V CA 1.071 63.420 62.300 0.082 0.000 1.096 47 V CB -0.172 31.687 31.823 0.060 0.000 0.828 47 V HN 1.024 nan 8.190 nan 0.000 0.446 48 G N -0.414 108.386 108.800 -0.001 0.000 2.623 48 G HA2 0.626 4.600 3.960 0.023 0.000 0.290 48 G HA3 0.626 4.600 3.960 0.023 0.000 0.290 48 G C -2.420 172.452 174.900 -0.047 0.000 1.437 48 G CA -0.438 44.643 45.100 -0.032 0.000 0.798 48 G HN -0.029 nan 8.290 nan 0.000 0.488 49 L N -0.354 120.813 121.223 -0.093 0.000 2.591 49 L HA 0.841 5.195 4.340 0.023 0.000 0.257 49 L C -0.696 176.097 176.870 -0.129 0.000 0.935 49 L CA -0.396 54.374 54.840 -0.116 0.000 0.873 49 L CB 1.988 43.961 42.059 -0.143 0.000 1.397 49 L HN 1.435 nan 8.230 nan 0.000 0.414 50 A N 2.684 125.416 122.820 -0.146 0.000 2.331 50 A HA 0.774 5.108 4.320 0.023 0.000 0.320 50 A C 0.924 178.444 177.584 -0.107 0.000 1.138 50 A CA -0.000 51.968 52.037 -0.114 0.000 0.790 50 A CB 1.399 20.341 19.000 -0.096 0.000 1.206 50 A HN 1.425 nan 8.150 nan 0.000 0.470 51 A N 4.184 126.963 122.820 -0.068 0.000 1.909 51 A HA -0.155 4.179 4.320 0.023 0.000 0.221 51 A C 0.126 177.682 177.584 -0.046 0.000 1.223 51 A CA 2.539 54.547 52.037 -0.047 0.000 0.658 51 A CB -1.691 17.302 19.000 -0.012 0.000 0.831 51 A HN 0.651 nan 8.150 nan 0.000 0.462 52 P HA -0.213 nan 4.420 nan 0.000 0.216 52 P C 1.332 178.598 177.300 -0.057 0.000 1.150 52 P CA 1.751 64.831 63.100 -0.032 0.000 0.843 52 P CB -0.289 31.405 31.700 -0.009 0.000 0.787 53 Q N -0.299 119.434 119.800 -0.112 0.000 2.325 53 Q HA -0.147 4.206 4.340 0.023 0.000 0.211 53 Q C 1.936 177.892 176.000 -0.072 0.000 0.988 53 Q CA 1.273 56.999 55.803 -0.128 0.000 0.887 53 Q CB -0.534 28.080 28.738 -0.207 0.000 0.915 53 Q HN 0.451 nan 8.270 nan 0.000 0.440 54 I N -6.696 113.838 120.570 -0.060 0.000 4.082 54 I HA 0.455 4.638 4.170 0.023 0.000 0.337 54 I C 0.941 177.041 176.117 -0.028 0.000 1.352 54 I CA 0.367 61.641 61.300 -0.042 0.000 1.097 54 I CB 0.993 38.967 38.000 -0.045 0.000 1.048 54 I HN 0.071 nan 8.210 nan 0.000 0.393 55 G N 2.199 110.984 108.800 -0.025 0.000 2.175 55 G HA2 -0.126 3.848 3.960 0.023 0.000 0.182 55 G HA3 -0.126 3.848 3.960 0.023 0.000 0.182 55 G C -0.389 174.507 174.900 -0.006 0.000 1.003 55 G CA -0.344 44.748 45.100 -0.013 0.000 0.666 55 G HN 0.224 nan 8.290 nan 0.000 0.506 56 I N 1.141 121.706 120.570 -0.008 0.000 2.362 56 I HA 0.516 4.700 4.170 0.023 0.000 0.289 56 I C 0.148 176.269 176.117 0.007 0.000 0.994 56 I CA -0.988 60.314 61.300 0.004 0.000 1.158 56 I CB 1.654 39.659 38.000 0.010 0.000 1.315 56 I HN -0.046 nan 8.210 nan 0.000 0.451 57 L N 7.809 129.039 121.223 0.012 0.000 2.399 57 L HA 0.349 4.703 4.340 0.023 0.000 0.257 57 L C 0.033 176.916 176.870 0.021 0.000 1.236 57 L CA 0.183 55.031 54.840 0.013 0.000 1.144 57 L CB -1.016 41.049 42.059 0.010 0.000 1.379 57 L HN 0.329 nan 8.230 nan 0.000 0.414 58 K N 1.322 121.738 120.400 0.027 0.000 2.468 58 K HA 0.338 4.671 4.320 0.023 0.000 0.252 58 K C -0.511 176.113 176.600 0.040 0.000 0.932 58 K CA -0.602 55.709 56.287 0.041 0.000 0.794 58 K CB 2.273 34.813 32.500 0.067 0.000 1.241 58 K HN 0.270 nan 8.250 nan 0.000 0.428 59 Q N 2.727 122.552 119.800 0.041 0.000 2.613 59 Q HA 0.217 4.571 4.340 0.023 0.000 0.228 59 Q C -0.228 175.805 176.000 0.054 0.000 1.318 59 Q CA 0.446 56.271 55.803 0.037 0.000 0.907 59 Q CB -0.450 28.308 28.738 0.034 0.000 1.593 59 Q HN 0.318 nan 8.270 nan 0.000 0.559 60 I N 1.729 122.323 120.570 0.041 0.000 2.478 60 I HA 0.369 4.552 4.170 0.023 0.000 0.287 60 I C -0.591 175.514 176.117 -0.019 0.000 1.042 60 I CA -0.949 60.377 61.300 0.045 0.000 1.067 60 I CB 1.924 39.966 38.000 0.070 0.000 1.233 60 I HN 0.086 nan 8.210 nan 0.000 0.431 61 V N 6.608 126.496 119.914 -0.044 0.000 2.864 61 V HA 0.590 4.723 4.120 0.023 0.000 0.314 61 V C -0.426 175.577 176.094 -0.151 0.000 1.073 61 V CA -0.794 61.445 62.300 -0.102 0.000 0.956 61 V CB 2.709 34.456 31.823 -0.127 0.000 1.023 61 V HN 0.383 nan 8.190 nan 0.000 0.435 62 V N 3.580 123.363 119.914 -0.219 0.000 2.569 62 V HA 0.668 4.801 4.120 0.023 0.000 0.301 62 V C -0.485 175.444 176.094 -0.275 0.000 1.044 62 V CA -0.460 61.615 62.300 -0.375 0.000 0.874 62 V CB 1.992 33.380 31.823 -0.726 0.000 1.002 62 V HN 0.823 nan 8.190 nan 0.000 0.424 63 V N 1.361 121.186 119.914 -0.148 0.000 3.074 63 V HA 1.151 5.285 4.120 0.023 0.000 0.314 63 V C -0.033 176.122 176.094 0.103 0.000 1.117 63 V CA -0.384 61.910 62.300 -0.010 0.000 1.014 63 V CB 1.746 33.615 31.823 0.077 0.000 1.057 63 V HN 1.800 nan 8.190 nan 0.000 0.438 64 G N 1.116 109.991 108.800 0.125 0.000 2.462 64 G HA2 0.505 4.479 3.960 0.023 0.000 0.424 64 G HA3 0.505 4.479 3.960 0.023 0.000 0.424 64 G C -0.765 174.231 174.900 0.160 0.000 1.573 64 G CA -0.279 44.925 45.100 0.174 0.000 0.913 64 G HN 2.006 nan 8.290 nan 0.000 0.672 65 S N -0.263 115.519 115.700 0.137 0.000 2.519 65 S HA 0.753 5.237 4.470 0.023 0.000 0.309 65 S C 0.373 175.028 174.600 0.091 0.000 1.100 65 S CA 0.295 58.572 58.200 0.128 0.000 1.059 65 S CB 1.928 65.220 63.200 0.153 0.000 1.008 65 S HN 1.932 nan 8.310 nan 0.000 0.478 66 E N 1.085 121.327 120.200 0.070 0.000 2.705 66 E HA 0.226 4.590 4.350 0.023 0.000 0.272 66 E C 0.089 176.698 176.600 0.015 0.000 1.528 66 E CA -0.134 56.289 56.400 0.038 0.000 1.750 66 E CB -1.902 27.814 29.700 0.028 0.000 1.439 66 E HN 0.967 nan 8.360 nan 0.000 0.449 67 D N -0.900 119.513 120.400 0.023 0.000 2.745 67 D HA -0.269 4.384 4.640 0.023 0.000 0.225 67 D C -0.060 176.228 176.300 -0.020 0.000 1.212 67 D CA 1.357 55.362 54.000 0.007 0.000 0.632 67 D CB -2.078 38.726 40.800 0.007 0.000 0.994 67 D HN 0.731 nan 8.370 nan 0.000 0.407 68 N N -0.677 117.995 118.700 -0.047 0.000 2.890 68 N HA 0.395 5.148 4.740 0.023 0.000 0.317 68 N C -0.591 174.820 175.510 -0.165 0.000 1.355 68 N CA -1.243 51.752 53.050 -0.091 0.000 0.803 68 N CB 0.826 39.260 38.487 -0.088 0.000 1.465 68 N HN -0.027 nan 8.380 nan 0.000 0.591 69 E N 1.118 121.219 120.200 -0.164 0.000 2.680 69 E HA 0.050 4.414 4.350 0.023 0.000 0.278 69 E C 0.243 176.633 176.600 -0.350 0.000 1.018 69 E CA 1.146 57.433 56.400 -0.189 0.000 0.991 69 E CB 0.008 29.619 29.700 -0.148 0.000 1.006 69 E HN 0.649 nan 8.360 nan 0.000 0.464 70 R N 1.519 121.873 120.500 -0.244 0.000 1.113 70 R HA -0.200 4.153 4.340 0.023 0.000 0.421 70 R C 0.190 176.318 176.300 -0.288 0.000 1.359 70 R CA 1.102 57.062 56.100 -0.232 0.000 1.299 70 R CB -2.699 27.395 30.300 -0.344 0.000 3.643 70 R HN 1.147 nan 8.270 nan 0.000 0.496 71 Y N -1.516 118.783 120.300 -0.000 0.000 4.629 71 Y HA -0.167 4.396 4.550 0.022 0.000 0.247 71 Y C -1.283 174.606 175.900 -0.018 0.000 1.106 71 Y CA -0.206 57.894 58.100 -0.001 0.000 2.131 71 Y CB -1.470 36.997 38.460 0.011 0.000 1.614 71 Y HN 0.787 nan 8.280 nan 0.000 0.714 72 P HA 0.138 nan 4.420 nan 0.000 0.249 72 P C 0.996 178.313 177.300 0.029 0.000 1.686 72 P CA 1.589 64.711 63.100 0.036 0.000 0.873 72 P CB -0.048 31.659 31.700 0.011 0.000 1.828 73 G N -1.686 107.139 108.800 0.041 0.000 4.731 73 G HA2 0.296 4.270 3.960 0.023 0.000 0.224 73 G HA3 0.296 4.270 3.960 0.023 0.000 0.224 73 G C 0.113 175.005 174.900 -0.013 0.000 0.955 73 G CA 0.183 45.287 45.100 0.007 0.000 0.809 73 G HN 0.511 nan 8.290 nan 0.000 0.307 74 T N 2.543 117.098 114.554 0.001 0.000 2.847 74 T HA 0.763 5.127 4.350 0.023 0.000 0.291 74 T C -1.888 172.728 174.700 -0.140 0.000 0.998 74 T CA -1.682 60.358 62.100 -0.100 0.000 0.967 74 T CB 1.661 70.524 68.868 -0.008 0.000 0.954 74 T HN 0.004 nan 8.240 nan 0.000 0.441 75 P HA 0.308 nan 4.420 nan 0.000 0.273 75 P C -1.035 176.193 177.300 -0.121 0.000 1.258 75 P CA -0.185 62.798 63.100 -0.194 0.000 0.802 75 P CB 0.634 32.190 31.700 -0.240 0.000 1.040 76 D N -1.390 118.991 120.400 -0.032 0.000 2.326 76 D HA 0.488 5.142 4.640 0.023 0.000 0.251 76 D C -0.778 175.564 176.300 0.071 0.000 1.023 76 D CA -0.371 53.652 54.000 0.038 0.000 0.966 76 D CB 1.105 41.927 40.800 0.037 0.000 1.156 76 D HN -0.053 nan 8.370 nan 0.000 0.494 77 V N 2.591 122.564 119.914 0.099 0.000 2.525 77 V HA 0.385 4.519 4.120 0.023 0.000 0.299 77 V C -2.276 173.874 176.094 0.092 0.000 1.034 77 V CA -1.538 60.817 62.300 0.091 0.000 0.863 77 V CB 1.936 33.821 31.823 0.103 0.000 0.999 77 V HN 0.503 nan 8.190 nan 0.000 0.423 78 P HA 0.145 nan 4.420 nan 0.000 0.268 78 P C -0.151 177.224 177.300 0.125 0.000 1.205 78 P CA -0.151 63.004 63.100 0.092 0.000 0.771 78 P CB 0.866 32.614 31.700 0.080 0.000 0.858 79 E N 2.026 122.307 120.200 0.136 0.000 2.452 79 E HA 0.089 4.452 4.350 0.023 0.000 0.261 79 E C 0.449 177.173 176.600 0.207 0.000 0.987 79 E CA 0.663 57.190 56.400 0.210 0.000 0.926 79 E CB 0.352 30.131 29.700 0.132 0.000 0.934 79 E HN 0.375 nan 8.360 nan 0.000 0.452 80 R N 2.327 122.995 120.500 0.279 0.000 2.739 80 R HA 0.281 4.635 4.340 0.023 0.000 0.266 80 R C -2.050 174.364 176.300 0.190 0.000 1.044 80 R CA -0.636 55.588 56.100 0.207 0.000 0.885 80 R CB 0.683 31.050 30.300 0.111 0.000 1.260 80 R HN 0.347 nan 8.270 nan 0.000 0.477 81 I N 4.131 124.817 120.570 0.194 0.000 2.354 81 I HA 0.407 4.590 4.170 0.023 0.000 0.292 81 I C -0.447 175.753 176.117 0.139 0.000 0.989 81 I CA -0.514 60.881 61.300 0.158 0.000 1.188 81 I CB 1.709 39.847 38.000 0.229 0.000 1.342 81 I HN 0.371 nan 8.210 nan 0.000 0.457 82 I N 7.513 128.101 120.570 0.031 0.000 2.389 82 I HA 0.450 4.634 4.170 0.023 0.000 0.288 82 I C -0.505 175.666 176.117 0.090 0.000 0.999 82 I CA -0.512 60.787 61.300 -0.002 0.000 1.129 82 I CB 1.131 38.940 38.000 -0.318 0.000 1.288 82 I HN 0.322 nan 8.210 nan 0.000 0.444 83 L N 5.715 127.063 121.223 0.208 0.000 2.386 83 L HA 0.457 4.811 4.340 0.023 0.000 0.271 83 L C 0.335 177.299 176.870 0.156 0.000 0.993 83 L CA -0.713 54.228 54.840 0.168 0.000 0.819 83 L CB 1.635 43.805 42.059 0.185 0.000 1.294 83 L HN 0.643 nan 8.230 nan 0.000 0.414 84 N N 1.246 120.005 118.700 0.099 0.000 2.705 84 N HA -0.138 4.616 4.740 0.023 0.000 0.255 84 N C -2.448 173.124 175.510 0.102 0.000 1.008 84 N CA -0.353 52.745 53.050 0.081 0.000 0.742 84 N CB -1.039 37.490 38.487 0.070 0.000 0.906 84 N HN 0.414 nan 8.380 nan 0.000 0.541 85 P HA 0.189 nan 4.420 nan 0.000 0.271 85 P C -0.414 176.918 177.300 0.053 0.000 1.218 85 P CA 0.053 63.197 63.100 0.073 0.000 0.780 85 P CB 1.446 33.115 31.700 -0.052 0.000 0.901 86 V N 4.054 124.014 119.914 0.076 0.000 2.612 86 V HA 0.373 4.507 4.120 0.023 0.000 0.301 86 V C 0.289 176.416 176.094 0.055 0.000 1.059 86 V CA -0.461 61.871 62.300 0.054 0.000 0.886 86 V CB 1.673 33.532 31.823 0.062 0.000 1.007 86 V HN 0.438 nan 8.190 nan 0.000 0.426 87 I N 3.013 123.598 120.570 0.025 0.000 2.648 87 I HA 0.731 4.914 4.170 0.023 0.000 0.304 87 I C -0.098 176.032 176.117 0.021 0.000 1.009 87 I CA -0.309 61.005 61.300 0.024 0.000 1.114 87 I CB 2.513 40.512 38.000 -0.001 0.000 1.293 87 I HN 0.551 nan 8.210 nan 0.000 0.449 88 T N 4.507 119.078 114.554 0.027 0.000 2.991 88 T HA 0.340 4.704 4.350 0.023 0.000 0.303 88 T C -2.650 172.059 174.700 0.016 0.000 1.015 88 T CA -1.098 61.014 62.100 0.020 0.000 1.007 88 T CB 2.039 70.924 68.868 0.028 0.000 1.034 88 T HN 0.201 nan 8.240 nan 0.000 0.446 89 P HA 0.330 nan 4.420 nan 0.000 0.271 89 P C 0.134 177.438 177.300 0.008 0.000 1.218 89 P CA -0.276 62.826 63.100 0.002 0.000 0.780 89 P CB 0.741 32.438 31.700 -0.006 0.000 0.901 90 L N 0.010 121.238 121.223 0.009 0.000 2.672 90 L HA 0.247 4.601 4.340 0.023 0.000 0.236 90 L C 1.015 177.890 176.870 0.009 0.000 1.092 90 L CA 0.541 55.389 54.840 0.013 0.000 0.887 90 L CB 0.439 42.510 42.059 0.019 0.000 1.168 90 L HN 0.397 nan 8.230 nan 0.000 0.502 91 T N -1.739 112.818 114.554 0.004 0.000 2.843 91 T HA 0.272 4.635 4.350 0.023 0.000 0.302 91 T C -0.061 174.637 174.700 -0.002 0.000 1.232 91 T CA -0.520 61.582 62.100 0.003 0.000 1.009 91 T CB 1.818 70.688 68.868 0.004 0.000 1.254 91 T HN -0.249 nan 8.240 nan 0.000 0.504 92 K N 1.293 121.692 120.400 -0.002 0.000 2.374 92 K HA 0.191 4.525 4.320 0.023 0.000 0.196 92 K C -0.203 176.394 176.600 -0.005 0.000 1.023 92 K CA 0.019 56.303 56.287 -0.005 0.000 1.103 92 K CB 0.163 32.661 32.500 -0.003 0.000 0.848 92 K HN 0.567 nan 8.250 nan 0.000 0.528 93 D N 1.818 122.216 120.400 -0.002 0.000 2.372 93 D HA 0.033 4.687 4.640 0.023 0.000 0.243 93 D C 0.432 176.729 176.300 -0.005 0.000 1.121 93 D CA 0.547 54.547 54.000 0.001 0.000 0.898 93 D CB 1.397 42.200 40.800 0.005 0.000 1.202 93 D HN 0.111 nan 8.370 nan 0.000 0.428 94 T N -1.980 112.573 114.554 -0.002 0.000 2.908 94 T HA 0.620 4.984 4.350 0.023 0.000 0.290 94 T C -0.398 174.303 174.700 0.002 0.000 1.034 94 T CA -0.859 61.235 62.100 -0.011 0.000 1.010 94 T CB 1.450 70.306 68.868 -0.020 0.000 1.068 94 T HN 0.059 nan 8.240 nan 0.000 0.481 95 S N 0.956 116.651 115.700 -0.008 0.000 2.659 95 S HA 0.680 5.164 4.470 0.023 0.000 0.312 95 S C 0.536 175.131 174.600 -0.009 0.000 1.114 95 S CA -0.890 57.325 58.200 0.025 0.000 1.063 95 S CB 1.213 64.442 63.200 0.049 0.000 0.996 95 S HN 1.163 nan 8.310 nan 0.000 0.478 96 G N 1.405 110.203 108.800 -0.003 0.000 2.569 96 G HA2 0.616 4.590 3.960 0.023 0.000 0.249 96 G HA3 0.616 4.590 3.960 0.023 0.000 0.249 96 G C -1.015 173.836 174.900 -0.081 0.000 1.216 96 G CA -0.019 44.944 45.100 -0.227 0.000 0.845 96 G HN 0.538 nan 8.290 nan 0.000 0.568 97 F N -0.785 118.834 119.950 -0.552 0.000 2.704 97 F HA 0.341 4.882 4.527 0.024 0.000 0.312 97 F C -1.652 174.004 175.800 -0.240 0.000 1.108 97 F CA -1.131 56.758 58.000 -0.186 0.000 1.005 97 F CB 1.357 40.282 39.000 -0.125 0.000 1.277 97 F HN 0.519 nan 8.300 nan 0.000 0.445 98 W N 5.063 126.391 121.300 0.046 0.000 2.433 98 W HA 0.428 5.101 4.660 0.022 0.000 0.331 98 W C -0.137 176.464 176.519 0.137 0.000 1.110 98 W CA -0.161 57.252 57.345 0.113 0.000 1.450 98 W CB 0.575 30.057 29.460 0.036 0.000 1.348 98 W HN 0.323 nan 8.180 nan 0.000 0.415 99 E N 1.410 121.655 120.200 0.075 0.000 2.283 99 E HA 0.694 5.057 4.350 0.023 0.000 0.267 99 E C 0.284 176.615 176.600 -0.448 0.000 1.045 99 E CA -0.652 55.609 56.400 -0.232 0.000 0.884 99 E CB 1.375 30.803 29.700 -0.454 0.000 1.106 99 E HN 0.474 nan 8.360 nan 0.000 0.408 100 G N 0.254 108.798 108.800 -0.426 0.000 2.701 100 G HA2 0.408 4.381 3.960 0.023 0.000 0.300 100 G HA3 0.408 4.381 3.960 0.023 0.000 0.300 100 G C -1.374 173.475 174.900 -0.086 0.000 1.410 100 G CA -0.398 44.569 45.100 -0.222 0.000 1.014 100 G HN 0.603 nan 8.290 nan 0.000 0.509 101 C N 2.604 122.063 119.300 0.263 0.000 2.399 101 C HA 0.598 5.071 4.460 0.023 0.000 0.348 101 C C 1.845 176.984 174.990 0.250 0.000 1.183 101 C CA -0.750 58.497 59.018 0.381 0.000 2.023 101 C CB 0.532 28.658 27.740 0.643 0.000 2.361 101 C HN 0.748 nan 8.230 nan 0.000 0.521 102 L N 2.369 123.707 121.223 0.191 0.000 2.240 102 L HA 0.002 4.356 4.340 0.023 0.000 0.211 102 L C 2.395 179.338 176.870 0.122 0.000 1.106 102 L CA 1.022 55.938 54.840 0.126 0.000 0.793 102 L CB -0.215 41.891 42.059 0.078 0.000 0.927 102 L HN 0.774 nan 8.230 nan 0.000 0.446 103 S N -1.078 114.706 115.700 0.140 0.000 2.527 103 S HA 0.044 4.527 4.470 0.023 0.000 0.222 103 S C 0.794 175.476 174.600 0.137 0.000 0.985 103 S CA 0.268 58.536 58.200 0.114 0.000 0.921 103 S CB 0.316 63.577 63.200 0.101 0.000 0.772 103 S HN 0.090 nan 8.310 nan 0.000 0.529 104 V N 4.197 124.228 119.914 0.196 0.000 2.320 104 V HA 0.253 4.387 4.120 0.023 0.000 0.257 104 V C -2.508 173.703 176.094 0.195 0.000 0.996 104 V CA -1.997 60.420 62.300 0.196 0.000 0.928 104 V CB 0.521 32.498 31.823 0.257 0.000 1.169 104 V HN 0.162 nan 8.190 nan 0.000 0.475 105 P HA 0.122 nan 4.420 nan 0.000 0.265 105 P C 0.986 178.371 177.300 0.142 0.000 1.193 105 P CA 1.318 64.501 63.100 0.138 0.000 0.765 105 P CB 1.098 32.871 31.700 0.121 0.000 0.823 106 G N 2.064 110.948 108.800 0.141 0.000 2.153 106 G HA2 -0.246 3.728 3.960 0.023 0.000 0.252 106 G HA3 -0.246 3.728 3.960 0.023 0.000 0.252 106 G C -0.035 174.932 174.900 0.112 0.000 0.994 106 G CA 0.274 45.472 45.100 0.163 0.000 0.698 106 G HN 0.548 nan 8.290 nan 0.000 0.521 107 M N -1.210 118.423 119.600 0.055 0.000 2.433 107 M HA 0.619 5.113 4.480 0.023 0.000 0.290 107 M C -0.087 176.314 176.300 0.168 0.000 1.173 107 M CA -0.720 54.552 55.300 -0.048 0.000 0.905 107 M CB 2.447 34.874 32.600 -0.287 0.000 1.692 107 M HN 0.125 nan 8.290 nan 0.000 0.462 108 R N 0.133 120.758 120.500 0.209 0.000 2.807 108 R HA 0.897 5.250 4.340 0.023 0.000 0.276 108 R C -0.588 176.114 176.300 0.669 0.000 0.979 108 R CA -0.981 55.341 56.100 0.370 0.000 0.928 108 R CB 2.541 33.030 30.300 0.316 0.000 1.191 108 R HN 0.902 nan 8.270 nan 0.000 0.471 109 G N 0.652 109.820 108.800 0.613 0.000 2.682 109 G HA2 0.302 4.275 3.960 0.023 0.000 0.300 109 G HA3 0.302 4.275 3.960 0.023 0.000 0.300 109 G C -1.997 172.922 174.900 0.032 0.000 1.391 109 G CA -0.470 44.964 45.100 0.557 0.000 0.990 109 G HN 0.453 nan 8.290 nan 0.000 0.501 110 Y N 2.126 122.071 120.300 -0.591 0.000 2.436 110 Y HA 0.465 5.029 4.550 0.023 0.000 0.336 110 Y C -0.221 175.472 175.900 -0.345 0.000 1.049 110 Y CA -0.004 57.591 58.100 -0.842 0.000 1.294 110 Y CB 0.906 38.705 38.460 -1.102 0.000 1.179 110 Y HN 0.288 nan 8.280 nan 0.000 0.520 111 V N 6.530 126.050 119.914 -0.658 0.000 2.525 111 V HA 0.295 4.429 4.120 0.023 0.000 0.299 111 V C -0.820 174.983 176.094 -0.486 0.000 1.034 111 V CA -1.200 60.848 62.300 -0.421 0.000 0.863 111 V CB 1.754 33.468 31.823 -0.181 0.000 0.999 111 V HN 0.658 nan 8.190 nan 0.000 0.423 112 E N 4.524 124.507 120.200 -0.361 0.000 2.134 112 E HA 0.643 5.006 4.350 0.023 0.000 0.278 112 E C -0.682 175.829 176.600 -0.148 0.000 0.959 112 E CA -0.593 55.654 56.400 -0.254 0.000 0.783 112 E CB 2.014 31.613 29.700 -0.169 0.000 1.095 112 E HN 0.541 nan 8.360 nan 0.000 0.399 113 R N 2.834 123.260 120.500 -0.122 0.000 2.888 113 R HA 0.454 4.808 4.340 0.023 0.000 0.266 113 R C -2.578 173.681 176.300 -0.068 0.000 1.020 113 R CA -2.180 53.865 56.100 -0.092 0.000 0.963 113 R CB 1.120 31.359 30.300 -0.102 0.000 1.197 113 R HN 0.301 nan 8.270 nan 0.000 0.481 114 P HA 0.038 nan 4.420 nan 0.000 0.270 114 P C -0.526 176.750 177.300 -0.041 0.000 1.223 114 P CA -0.069 63.009 63.100 -0.038 0.000 0.785 114 P CB 0.518 32.200 31.700 -0.030 0.000 0.923 115 N N -0.706 117.978 118.700 -0.026 0.000 2.200 115 N HA 0.084 4.837 4.740 0.023 0.000 0.224 115 N C -0.293 175.205 175.510 -0.019 0.000 1.179 115 N CA -0.091 52.943 53.050 -0.026 0.000 0.877 115 N CB 0.293 38.775 38.487 -0.010 0.000 1.072 115 N HN 0.297 nan 8.380 nan 0.000 0.519 116 Q N 0.850 120.642 119.800 -0.012 0.000 2.295 116 Q HA 0.459 4.812 4.340 0.023 0.000 0.259 116 Q C -1.541 174.462 176.000 0.005 0.000 0.966 116 Q CA -0.631 55.172 55.803 -0.000 0.000 0.763 116 Q CB 1.952 30.694 28.738 0.007 0.000 1.283 116 Q HN 0.479 nan 8.270 nan 0.000 0.445 117 I N -0.859 119.720 120.570 0.014 0.000 2.865 117 I HA 0.673 4.857 4.170 0.023 0.000 0.302 117 I C -1.128 175.022 176.117 0.054 0.000 1.140 117 I CA -1.249 60.066 61.300 0.026 0.000 1.021 117 I CB 2.415 40.426 38.000 0.018 0.000 1.233 117 I HN 0.418 nan 8.210 nan 0.000 0.427 118 R N 5.627 126.165 120.500 0.063 0.000 2.239 118 R HA 0.623 4.977 4.340 0.023 0.000 0.332 118 R C -1.283 175.089 176.300 0.119 0.000 0.988 118 R CA -0.561 55.597 56.100 0.097 0.000 0.859 118 R CB 1.278 31.627 30.300 0.081 0.000 1.148 118 R HN 0.930 nan 8.270 nan 0.000 0.482 119 M N 3.500 123.207 119.600 0.177 0.000 2.472 119 M HA 0.330 4.823 4.480 0.023 0.000 0.331 119 M C -1.314 175.258 176.300 0.453 0.000 1.170 119 M CA -0.403 55.020 55.300 0.205 0.000 1.009 119 M CB 1.940 34.557 32.600 0.029 0.000 1.672 119 M HN 0.623 nan 8.290 nan 0.000 0.453 120 Q N 4.332 124.390 119.800 0.431 0.000 2.292 120 Q HA 0.480 4.834 4.340 0.023 0.000 0.270 120 Q C -1.702 174.620 176.000 0.537 0.000 1.024 120 Q CA -0.562 55.505 55.803 0.440 0.000 0.768 120 Q CB 1.755 30.606 28.738 0.189 0.000 1.250 120 Q HN 0.858 nan 8.270 nan 0.000 0.447 121 W N 1.897 123.254 121.300 0.095 0.000 4.015 121 W HA 0.820 5.495 4.660 0.024 0.000 0.390 121 W C -1.317 175.310 176.519 0.180 0.000 1.178 121 W CA -1.136 56.262 57.345 0.088 0.000 0.972 121 W CB 1.358 30.822 29.460 0.007 0.000 1.819 121 W HN 0.456 nan 8.180 nan 0.000 0.630 122 M N 2.713 122.508 119.600 0.326 0.000 2.426 122 M HA 0.154 4.647 4.480 0.023 0.000 0.289 122 M C -1.976 174.518 176.300 0.324 0.000 1.168 122 M CA -0.539 54.866 55.300 0.175 0.000 0.933 122 M CB 1.785 34.440 32.600 0.093 0.000 1.750 122 M HN 0.643 nan 8.290 nan 0.000 0.494 123 D N 2.264 122.852 120.400 0.314 0.000 2.440 123 D HA 0.290 4.943 4.640 0.023 0.000 0.258 123 D C 0.338 176.776 176.300 0.230 0.000 1.092 123 D CA -0.286 53.911 54.000 0.329 0.000 1.016 123 D CB 0.591 41.633 40.800 0.403 0.000 1.141 123 D HN 0.677 nan 8.370 nan 0.000 0.552 124 E N -0.107 120.246 120.200 0.255 0.000 2.284 124 E HA -0.213 4.150 4.350 0.023 0.000 0.200 124 E C 1.128 177.825 176.600 0.161 0.000 1.008 124 E CA 1.445 58.002 56.400 0.262 0.000 0.829 124 E CB -0.245 29.622 29.700 0.277 0.000 0.744 124 E HN 0.276 nan 8.360 nan 0.000 0.491 125 K N -1.173 119.303 120.400 0.128 0.000 2.361 125 K HA 0.224 4.558 4.320 0.023 0.000 0.196 125 K C 1.288 177.900 176.600 0.021 0.000 1.039 125 K CA 0.765 57.094 56.287 0.069 0.000 1.001 125 K CB 0.417 32.956 32.500 0.065 0.000 0.795 125 K HN 0.268 nan 8.250 nan 0.000 0.495 126 G N 0.205 109.016 108.800 0.019 0.000 2.179 126 G HA2 -0.218 3.756 3.960 0.023 0.000 0.220 126 G HA3 -0.218 3.756 3.960 0.023 0.000 0.220 126 G C -0.361 174.481 174.900 -0.097 0.000 0.990 126 G CA -0.450 44.630 45.100 -0.033 0.000 0.646 126 G HN 0.213 nan 8.290 nan 0.000 0.517 127 N N 1.517 120.133 118.700 -0.139 0.000 2.497 127 N HA 0.516 5.269 4.740 0.023 0.000 0.268 127 N C 0.413 175.606 175.510 -0.528 0.000 1.171 127 N CA 0.997 53.831 53.050 -0.359 0.000 0.948 127 N CB 0.962 39.172 38.487 -0.462 0.000 1.069 127 N HN 0.927 nan 8.380 nan 0.000 0.460 128 Q N 2.566 122.037 119.800 -0.548 0.000 2.290 128 Q HA 0.530 4.883 4.340 0.023 0.000 0.259 128 Q C -0.781 174.788 176.000 -0.718 0.000 0.941 128 Q CA -0.565 54.949 55.803 -0.481 0.000 0.912 128 Q CB 0.481 29.069 28.738 -0.249 0.000 1.244 128 Q HN 0.534 nan 8.270 nan 0.000 0.441 129 F N 0.634 120.180 119.950 -0.674 0.000 2.525 129 F HA 0.742 5.274 4.527 0.009 0.000 0.346 129 F C 0.667 176.145 175.800 -0.538 0.000 1.072 129 F CA -0.856 56.675 58.000 -0.781 0.000 1.033 129 F CB 2.115 40.184 39.000 -1.553 0.000 1.324 129 F HN 0.597 nan 8.300 nan 0.000 0.491 130 D N 0.635 120.976 120.400 -0.098 0.000 2.914 130 D HA 0.110 4.763 4.640 0.023 0.000 0.236 130 D C -1.226 175.163 176.300 0.147 0.000 1.405 130 D CA -0.058 53.982 54.000 0.066 0.000 0.900 130 D CB 0.141 40.955 40.800 0.024 0.000 1.518 130 D HN 0.699 nan 8.370 nan 0.000 0.548 131 E N -0.128 120.247 120.200 0.292 0.000 2.299 131 E HA 0.495 4.859 4.350 0.023 0.000 0.260 131 E C -0.309 176.436 176.600 0.241 0.000 0.944 131 E CA -1.055 55.501 56.400 0.260 0.000 0.815 131 E CB 2.031 31.918 29.700 0.312 0.000 1.252 131 E HN 0.140 nan 8.360 nan 0.000 0.418 132 T N 1.056 115.709 114.554 0.165 0.000 2.749 132 T HA 0.419 4.783 4.350 0.023 0.000 0.287 132 T C -0.434 174.329 174.700 0.104 0.000 0.970 132 T CA -0.738 61.434 62.100 0.121 0.000 0.980 132 T CB 0.065 68.983 68.868 0.083 0.000 0.924 132 T HN 0.231 nan 8.240 nan 0.000 0.456 133 I N 4.818 125.440 120.570 0.087 0.000 2.577 133 I HA 0.619 4.803 4.170 0.023 0.000 0.305 133 I C 0.020 176.136 176.117 -0.000 0.000 0.986 133 I CA -0.670 60.655 61.300 0.042 0.000 1.189 133 I CB 1.674 39.698 38.000 0.040 0.000 1.355 133 I HN 0.833 nan 8.210 nan 0.000 0.476 134 D N 1.364 121.745 120.400 -0.033 0.000 2.643 134 D HA 0.587 5.241 4.640 0.023 0.000 0.283 134 D C 0.011 176.279 176.300 -0.054 0.000 1.242 134 D CA -0.108 53.871 54.000 -0.034 0.000 0.863 134 D CB 1.307 42.104 40.800 -0.005 0.000 1.382 134 D HN 0.850 nan 8.370 nan 0.000 0.444 135 G N -0.470 108.310 108.800 -0.033 0.000 2.801 135 G HA2 -0.341 3.633 3.960 0.023 0.000 0.244 135 G HA3 -0.341 3.633 3.960 0.023 0.000 0.244 135 G C 0.602 175.477 174.900 -0.042 0.000 1.385 135 G CA 0.433 45.529 45.100 -0.007 0.000 0.894 135 G HN 0.863 nan 8.290 nan 0.000 0.562 136 Y N 0.887 121.098 120.300 -0.148 0.000 2.185 136 Y HA -0.369 4.193 4.550 0.021 0.000 0.268 136 Y C 2.935 178.634 175.900 -0.335 0.000 1.281 136 Y CA 3.358 61.310 58.100 -0.246 0.000 1.101 136 Y CB -0.231 38.119 38.460 -0.183 0.000 0.914 136 Y HN 0.629 nan 8.280 nan 0.000 0.517 137 K N -0.554 119.663 120.400 -0.305 0.000 2.009 137 K HA -0.221 4.113 4.320 0.023 0.000 0.210 137 K C 2.394 178.513 176.600 -0.802 0.000 1.049 137 K CA 1.357 57.239 56.287 -0.674 0.000 0.929 137 K CB -0.684 31.425 32.500 -0.652 0.000 0.714 137 K HN 0.442 nan 8.250 nan 0.000 0.440 138 A N 2.001 124.540 122.820 -0.469 0.000 1.917 138 A HA -0.200 4.134 4.320 0.023 0.000 0.219 138 A C 2.135 179.563 177.584 -0.259 0.000 1.182 138 A CA 1.460 53.333 52.037 -0.272 0.000 0.633 138 A CB -0.553 18.358 19.000 -0.147 0.000 0.819 138 A HN 0.136 nan 8.150 nan 0.000 0.448 139 I N -0.251 120.104 120.570 -0.358 0.000 2.099 139 I HA -0.205 3.979 4.170 0.023 0.000 0.239 139 I C 2.567 178.445 176.117 -0.399 0.000 1.066 139 I CA 1.366 62.429 61.300 -0.396 0.000 1.324 139 I CB -1.639 36.002 38.000 -0.599 0.000 1.037 139 I HN 0.167 nan 8.210 nan 0.000 0.401 140 V N 0.856 120.413 119.914 -0.596 0.000 2.220 140 V HA -0.364 3.770 4.120 0.023 0.000 0.250 140 V C 2.424 178.474 176.094 -0.073 0.000 1.056 140 V CA 2.110 64.159 62.300 -0.418 0.000 1.016 140 V CB -1.103 30.415 31.823 -0.509 0.000 0.639 140 V HN 0.316 nan 8.190 nan 0.000 0.446 141 Y N 0.092 120.245 120.300 -0.245 0.000 2.062 141 Y HA -0.409 4.152 4.550 0.019 0.000 0.276 141 Y C 2.929 178.740 175.900 -0.149 0.000 1.189 141 Y CA 1.902 59.879 58.100 -0.207 0.000 1.130 141 Y CB -0.377 37.934 38.460 -0.248 0.000 0.959 141 Y HN 0.366 nan 8.280 nan 0.000 0.499 142 Q N -0.958 118.862 119.800 0.033 0.000 2.096 142 Q HA -0.278 4.075 4.340 0.023 0.000 0.204 142 Q C 2.001 177.982 176.000 -0.032 0.000 0.982 142 Q CA 1.836 57.624 55.803 -0.024 0.000 0.850 142 Q CB -0.404 28.301 28.738 -0.055 0.000 0.901 142 Q HN 0.606 nan 8.270 nan 0.000 0.422 143 H N 0.840 119.841 119.070 -0.115 0.000 2.290 143 H HA -0.143 4.426 4.556 0.022 0.000 0.298 143 H C 1.933 177.232 175.328 -0.048 0.000 1.087 143 H CA 1.864 57.846 56.048 -0.110 0.000 1.291 143 H CB 0.264 29.952 29.762 -0.123 0.000 1.369 143 H HN 0.127 nan 8.280 nan 0.000 0.492 144 E N -0.019 120.250 120.200 0.115 0.000 2.051 144 E HA -0.193 4.170 4.350 0.023 0.000 0.192 144 E C 2.652 179.261 176.600 0.015 0.000 0.991 144 E CA 1.056 57.529 56.400 0.121 0.000 0.799 144 E CB -1.203 28.547 29.700 0.084 0.000 0.748 144 E HN 0.537 nan 8.360 nan 0.000 0.449 145 C N 1.765 121.041 119.300 -0.041 0.000 2.403 145 C HA -0.175 4.299 4.460 0.023 0.000 0.279 145 C C 2.144 177.086 174.990 -0.080 0.000 1.269 145 C CA 1.005 59.987 59.018 -0.061 0.000 1.774 145 C CB -0.880 26.819 27.740 -0.069 0.000 1.993 145 C HN 0.291 nan 8.230 nan 0.000 0.496 146 D N -0.357 119.953 120.400 -0.151 0.000 2.092 146 D HA -0.128 4.526 4.640 0.023 0.000 0.193 146 D C 2.047 178.216 176.300 -0.219 0.000 0.994 146 D CA 1.360 55.227 54.000 -0.222 0.000 0.828 146 D CB -0.699 39.890 40.800 -0.352 0.000 0.963 146 D HN 0.627 nan 8.370 nan 0.000 0.450 147 H N 0.242 119.219 119.070 -0.154 0.000 2.431 147 H HA -0.105 4.464 4.556 0.022 0.000 0.297 147 H C 2.262 177.544 175.328 -0.076 0.000 1.115 147 H CA 0.709 56.687 56.048 -0.116 0.000 1.277 147 H CB -0.256 29.438 29.762 -0.113 0.000 1.372 147 H HN 0.242 nan 8.280 nan 0.000 0.516 148 L N 0.347 121.591 121.223 0.036 0.000 2.201 148 L HA -0.137 4.217 4.340 0.023 0.000 0.212 148 L C 1.658 178.524 176.870 -0.007 0.000 1.105 148 L CA 0.871 55.719 54.840 0.013 0.000 0.775 148 L CB -0.207 41.853 42.059 0.001 0.000 0.913 148 L HN 0.176 nan 8.230 nan 0.000 0.440 149 Q N 0.254 120.036 119.800 -0.031 0.000 2.246 149 Q HA 0.171 4.525 4.340 0.023 0.000 0.202 149 Q C 1.031 177.005 176.000 -0.043 0.000 0.883 149 Q CA 0.534 56.314 55.803 -0.038 0.000 0.952 149 Q CB 0.759 29.466 28.738 -0.052 0.000 1.078 149 Q HN 0.500 nan 8.270 nan 0.000 0.493 150 G N 1.710 110.490 108.800 -0.033 0.000 2.272 150 G HA2 -0.248 3.726 3.960 0.023 0.000 0.280 150 G HA3 -0.248 3.726 3.960 0.023 0.000 0.280 150 G C -0.040 174.818 174.900 -0.070 0.000 1.067 150 G CA 0.090 45.172 45.100 -0.031 0.000 0.902 150 G HN 0.339 nan 8.290 nan 0.000 0.500 151 I N -0.157 120.334 120.570 -0.131 0.000 2.498 151 I HA 0.499 4.683 4.170 0.023 0.000 0.290 151 I C 0.384 176.308 176.117 -0.320 0.000 1.032 151 I CA -1.025 60.162 61.300 -0.187 0.000 1.073 151 I CB 1.832 39.725 38.000 -0.177 0.000 1.251 151 I HN -0.064 nan 8.210 nan 0.000 0.426 152 L N 5.014 126.085 121.223 -0.252 0.000 2.331 152 L HA 0.306 4.660 4.340 0.023 0.000 0.275 152 L C 0.950 177.682 176.870 -0.230 0.000 1.022 152 L CA -0.810 53.867 54.840 -0.272 0.000 0.812 152 L CB 1.265 43.221 42.059 -0.171 0.000 1.257 152 L HN 0.669 nan 8.230 nan 0.000 0.435 153 Y N 1.604 121.786 120.300 -0.196 0.000 2.228 153 Y HA -0.228 4.336 4.550 0.023 0.000 0.285 153 Y C 1.682 177.495 175.900 -0.145 0.000 1.178 153 Y CA 1.370 59.401 58.100 -0.114 0.000 1.202 153 Y CB -0.998 37.486 38.460 0.040 0.000 0.974 153 Y HN 0.289 nan 8.280 nan 0.000 0.527 154 V N 1.547 120.963 119.914 -0.830 0.000 2.546 154 V HA -0.300 3.834 4.120 0.023 0.000 0.254 154 V C 1.657 177.505 176.094 -0.409 0.000 1.076 154 V CA 2.197 64.038 62.300 -0.765 0.000 1.087 154 V CB -0.715 30.672 31.823 -0.727 0.000 0.674 154 V HN 0.477 nan 8.190 nan 0.000 0.470 155 D N -0.027 120.203 120.400 -0.283 0.000 2.312 155 D HA -0.054 4.599 4.640 0.023 0.000 0.211 155 D C 2.053 178.260 176.300 -0.154 0.000 0.964 155 D CA 0.809 54.693 54.000 -0.193 0.000 0.877 155 D CB -0.111 40.595 40.800 -0.158 0.000 0.924 155 D HN 0.438 nan 8.370 nan 0.000 0.515 156 R N -0.159 120.257 120.500 -0.140 0.000 2.509 156 R HA 0.262 4.616 4.340 0.023 0.000 0.300 156 R C 0.252 176.492 176.300 -0.101 0.000 0.985 156 R CA -0.299 55.739 56.100 -0.102 0.000 1.092 156 R CB 0.681 30.933 30.300 -0.079 0.000 1.237 156 R HN 0.059 nan 8.270 nan 0.000 0.546 157 L N 2.002 123.142 121.223 -0.138 0.000 2.578 157 L HA -0.096 4.257 4.340 0.023 0.000 0.279 157 L C 1.780 178.600 176.870 -0.084 0.000 1.227 157 L CA 0.475 55.238 54.840 -0.129 0.000 0.900 157 L CB 0.350 42.267 42.059 -0.237 0.000 1.144 157 L HN 0.155 nan 8.230 nan 0.000 0.496 158 K N 1.677 122.050 120.400 -0.045 0.000 2.001 158 K HA -0.121 4.213 4.320 0.023 0.000 0.208 158 K C 0.324 176.924 176.600 -0.001 0.000 1.048 158 K CA 1.311 57.594 56.287 -0.007 0.000 0.932 158 K CB 0.271 32.813 32.500 0.070 0.000 0.715 158 K HN 0.641 nan 8.250 nan 0.000 0.437 159 D N -1.063 119.343 120.400 0.011 0.000 2.936 159 D HA 0.040 4.694 4.640 0.023 0.000 0.238 159 D C 0.205 176.524 176.300 0.032 0.000 1.248 159 D CA -0.255 53.753 54.000 0.015 0.000 0.903 159 D CB 1.989 42.802 40.800 0.022 0.000 1.544 159 D HN 0.207 nan 8.370 nan 0.000 0.543 160 T N 0.917 115.489 114.554 0.030 0.000 3.025 160 T HA -0.127 4.237 4.350 0.023 0.000 0.270 160 T C 1.357 176.159 174.700 0.170 0.000 1.126 160 T CA 0.939 63.088 62.100 0.081 0.000 1.105 160 T CB -0.027 68.879 68.868 0.063 0.000 0.884 160 T HN 0.368 nan 8.240 nan 0.000 0.522 161 K N 0.904 121.377 120.400 0.122 0.000 2.097 161 K HA 0.129 4.463 4.320 0.023 0.000 0.205 161 K C 0.865 177.578 176.600 0.188 0.000 1.050 161 K CA 0.703 57.069 56.287 0.132 0.000 0.938 161 K CB -0.288 32.263 32.500 0.085 0.000 0.718 161 K HN 0.399 nan 8.250 nan 0.000 0.442 162 L N 2.053 123.383 121.223 0.178 0.000 2.423 162 L HA 0.214 4.567 4.340 0.023 0.000 0.249 162 L C -0.768 176.319 176.870 0.361 0.000 1.276 162 L CA -0.480 54.496 54.840 0.227 0.000 1.199 162 L CB -0.445 41.594 42.059 -0.034 0.000 1.407 162 L HN 0.022 nan 8.230 nan 0.000 0.410 163 F N 0.653 120.755 119.950 0.253 0.000 2.660 163 F HA 0.679 5.219 4.527 0.023 0.000 0.320 163 F C -0.306 175.597 175.800 0.172 0.000 1.099 163 F CA -0.577 57.563 58.000 0.234 0.000 1.061 163 F CB 1.012 40.081 39.000 0.115 0.000 1.300 163 F HN 0.148 nan 8.300 nan 0.000 0.479 164 G N 3.013 111.651 108.800 -0.270 0.000 2.428 164 G HA2 0.462 4.436 3.960 0.023 0.000 0.304 164 G HA3 0.462 4.436 3.960 0.023 0.000 0.304 164 G C -2.113 172.549 174.900 -0.396 0.000 1.303 164 G CA -0.814 44.064 45.100 -0.370 0.000 0.825 164 G HN 0.446 nan 8.290 nan 0.000 0.484 165 F N 1.101 120.974 119.950 -0.128 0.000 2.384 165 F HA 0.329 4.870 4.527 0.023 0.000 0.338 165 F C 1.790 177.560 175.800 -0.050 0.000 1.103 165 F CA -0.339 57.615 58.000 -0.076 0.000 1.157 165 F CB 1.267 40.229 39.000 -0.063 0.000 1.167 165 F HN 0.529 nan 8.300 nan 0.000 0.529 166 N N 1.535 120.318 118.700 0.139 0.000 2.018 166 N HA -0.269 4.484 4.740 0.023 0.000 0.196 166 N C 2.139 177.680 175.510 0.051 0.000 1.043 166 N CA 1.387 54.472 53.050 0.060 0.000 0.856 166 N CB -0.261 38.264 38.487 0.064 0.000 1.042 166 N HN 0.809 nan 8.380 nan 0.000 0.423 167 E N 0.874 121.122 120.200 0.080 0.000 2.164 167 E HA -0.289 4.075 4.350 0.023 0.000 0.206 167 E C 1.964 178.572 176.600 0.013 0.000 1.032 167 E CA 2.263 58.683 56.400 0.034 0.000 0.832 167 E CB -1.631 28.078 29.700 0.016 0.000 0.742 167 E HN 0.710 nan 8.360 nan 0.000 0.460 168 T N -2.937 111.638 114.554 0.036 0.000 3.040 168 T HA 0.372 4.736 4.350 0.023 0.000 0.250 168 T C 1.966 176.658 174.700 -0.012 0.000 1.058 168 T CA 0.471 62.578 62.100 0.012 0.000 0.988 168 T CB 0.136 69.020 68.868 0.026 0.000 0.993 168 T HN 0.312 nan 8.240 nan 0.000 0.519 169 L N 0.921 122.124 121.223 -0.034 0.000 2.313 169 L HA 0.149 4.503 4.340 0.023 0.000 0.214 169 L C 0.664 177.442 176.870 -0.152 0.000 1.119 169 L CA 0.757 55.525 54.840 -0.120 0.000 0.809 169 L CB -0.099 41.837 42.059 -0.204 0.000 0.933 169 L HN 0.242 nan 8.230 nan 0.000 0.449 170 D N 0.491 120.828 120.400 -0.105 0.000 2.845 170 D HA 0.183 4.836 4.640 0.023 0.000 0.235 170 D C 0.077 176.336 176.300 -0.069 0.000 1.158 170 D CA 0.327 54.269 54.000 -0.097 0.000 0.990 170 D CB 0.660 41.419 40.800 -0.069 0.000 1.094 170 D HN 0.019 nan 8.370 nan 0.000 0.486 171 S N 0.000 115.657 115.700 -0.072 0.000 2.498 171 S HA 0.000 4.484 4.470 0.023 0.000 0.327 171 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 171 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 171 S HN 0.000 nan 8.310 nan 0.000 0.517