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 1l47_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFETGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.815 176.300 -0.808 0.000 1.140 1 M CA 0.000 54.790 55.300 -0.851 0.000 0.988 1 M CB 0.000 31.695 32.600 -1.508 0.000 1.302 2 N N 2.128 120.465 118.700 -0.605 0.000 2.902 2 N HA 0.516 5.256 4.740 -0.001 0.000 0.268 2 N C -0.023 175.353 175.510 -0.222 0.000 1.450 2 N CA -0.791 52.105 53.050 -0.256 0.000 0.819 2 N CB 0.393 38.855 38.487 -0.041 0.000 1.540 2 N HN 0.641 nan 8.380 nan 0.000 0.545 3 I N -0.350 120.177 120.570 -0.071 0.000 2.208 3 I HA -0.067 4.102 4.170 -0.001 0.000 0.245 3 I C 1.157 177.104 176.117 -0.282 0.000 1.097 3 I CA 1.434 62.623 61.300 -0.184 0.000 1.363 3 I CB -0.553 37.284 38.000 -0.271 0.000 1.051 3 I HN 0.606 nan 8.210 nan 0.000 0.413 4 F N 0.849 120.704 119.950 -0.158 0.000 2.102 4 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 4 F C 2.523 178.341 175.800 0.032 0.000 1.105 4 F CA 1.831 59.764 58.000 -0.112 0.000 1.239 4 F CB -0.734 38.166 39.000 -0.168 0.000 0.991 4 F HN 0.098 nan 8.300 nan 0.000 0.474 5 E N -0.193 120.058 120.200 0.084 0.000 2.106 5 E HA -0.235 4.115 4.350 -0.001 0.000 0.192 5 E C 2.196 178.737 176.600 -0.098 0.000 0.984 5 E CA 1.107 57.495 56.400 -0.020 0.000 0.806 5 E CB -0.229 29.381 29.700 -0.151 0.000 0.750 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.612 120.071 119.600 -0.234 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 6 M C 2.103 178.326 176.300 -0.127 0.000 1.069 6 M CA 1.548 56.636 55.300 -0.353 0.000 1.117 6 M CB -0.015 32.338 32.600 -0.411 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.256 120.919 121.223 -0.080 0.000 2.191 7 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 7 L C 2.574 179.425 176.870 -0.031 0.000 1.103 7 L CA 1.005 55.804 54.840 -0.068 0.000 0.769 7 L CB -0.582 41.360 42.059 -0.194 0.000 0.908 7 L HN 0.342 nan 8.230 nan 0.000 0.438 8 R N 0.753 121.280 120.500 0.045 0.000 2.120 8 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 8 R C 1.997 178.290 176.300 -0.012 0.000 1.123 8 R CA 1.514 57.591 56.100 -0.039 0.000 0.975 8 R CB -0.387 29.942 30.300 0.049 0.000 0.866 8 R HN 0.283 nan 8.270 nan 0.000 0.446 9 I N 0.266 120.862 120.570 0.044 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 9 I C 1.411 177.587 176.117 0.099 0.000 1.104 9 I CA 1.362 62.716 61.300 0.090 0.000 1.397 9 I CB -0.235 37.878 38.000 0.188 0.000 1.072 9 I HN 0.175 nan 8.210 nan 0.000 0.417 10 D N 0.454 120.934 120.400 0.133 0.000 2.144 10 D HA -0.130 4.509 4.640 -0.001 0.000 0.200 10 D C 2.050 178.404 176.300 0.089 0.000 0.978 10 D CA 1.110 55.190 54.000 0.133 0.000 0.833 10 D CB -0.025 40.887 40.800 0.187 0.000 0.961 10 D HN 0.324 nan 8.370 nan 0.000 0.470 11 E N -0.064 120.168 120.200 0.053 0.000 2.364 11 E HA 0.234 4.583 4.350 -0.001 0.000 0.196 11 E C 1.313 177.923 176.600 0.018 0.000 0.990 11 E CA 0.436 56.879 56.400 0.072 0.000 0.886 11 E CB 0.776 30.524 29.700 0.080 0.000 0.866 11 E HN 0.186 nan 8.360 nan 0.000 0.493 12 G N 1.651 110.431 108.800 -0.033 0.000 2.828 12 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.463 12 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.463 12 G C -0.980 173.869 174.900 -0.085 0.000 1.394 12 G CA -0.154 44.908 45.100 -0.064 0.000 0.862 12 G HN 0.170 nan 8.290 nan 0.000 0.540 13 L N -0.027 121.143 121.223 -0.088 0.000 2.409 13 L HA 0.891 5.230 4.340 -0.001 0.000 0.272 13 L C -0.030 176.799 176.870 -0.068 0.000 0.980 13 L CA -0.766 54.034 54.840 -0.066 0.000 0.826 13 L CB 1.679 43.704 42.059 -0.056 0.000 1.268 13 L HN 0.773 nan 8.230 nan 0.000 0.407 14 R N 5.677 126.164 120.500 -0.022 0.000 2.532 14 R HA 0.457 4.796 4.340 -0.001 0.000 0.297 14 R C -0.025 176.333 176.300 0.095 0.000 0.984 14 R CA -0.686 55.404 56.100 -0.017 0.000 0.884 14 R CB 1.859 32.041 30.300 -0.196 0.000 1.182 14 R HN 0.727 nan 8.270 nan 0.000 0.442 15 L N 1.429 122.690 121.223 0.063 0.000 2.591 15 L HA 0.154 4.493 4.340 -0.001 0.000 0.228 15 L C 0.412 177.334 176.870 0.086 0.000 1.133 15 L CA 0.527 55.408 54.840 0.068 0.000 0.880 15 L CB -0.160 41.921 42.059 0.037 0.000 1.033 15 L HN 0.336 nan 8.230 nan 0.000 0.450 16 K N 0.737 121.209 120.400 0.121 0.000 2.316 16 K HA 0.429 4.748 4.320 -0.001 0.000 0.251 16 K C -0.276 176.449 176.600 0.209 0.000 0.934 16 K CA -0.582 55.780 56.287 0.126 0.000 0.802 16 K CB 1.559 34.114 32.500 0.092 0.000 1.171 16 K HN -0.119 nan 8.250 nan 0.000 0.426 17 I N 5.294 125.952 120.570 0.147 0.000 2.919 17 I HA -0.070 4.100 4.170 -0.001 0.000 0.303 17 I C -0.098 176.177 176.117 0.263 0.000 1.221 17 I CA 0.675 62.062 61.300 0.145 0.000 1.444 17 I CB -0.216 37.808 38.000 0.040 0.000 1.331 17 I HN 0.660 nan 8.210 nan 0.000 0.572 18 Y N 4.197 124.600 120.300 0.171 0.000 2.644 18 Y HA 0.632 5.181 4.550 -0.001 0.000 0.338 18 Y C -1.146 174.858 175.900 0.173 0.000 1.119 18 Y CA -1.557 56.636 58.100 0.155 0.000 1.060 18 Y CB 1.018 39.532 38.460 0.089 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.472 19 K N 2.473 122.998 120.400 0.208 0.000 2.185 19 K HA 0.192 4.511 4.320 -0.001 0.000 0.269 19 K C -0.846 175.831 176.600 0.129 0.000 0.987 19 K CA -0.806 55.484 56.287 0.005 0.000 0.865 19 K CB 1.052 33.511 32.500 -0.069 0.000 1.090 19 K HN 0.847 nan 8.250 nan 0.000 0.450 20 D N 0.973 121.369 120.400 -0.007 0.000 2.398 20 D HA -0.069 4.570 4.640 -0.001 0.000 0.264 20 D C 1.134 177.455 176.300 0.036 0.000 1.263 20 D CA -0.130 53.931 54.000 0.102 0.000 1.037 20 D CB 0.143 40.979 40.800 0.061 0.000 1.101 20 D HN 0.557 nan 8.370 nan 0.000 0.551 21 T N -2.867 111.716 114.554 0.049 0.000 2.881 21 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 21 T C 1.105 175.753 174.700 -0.087 0.000 1.068 21 T CA 0.948 63.048 62.100 -0.001 0.000 1.131 21 T CB -0.240 68.643 68.868 0.026 0.000 0.871 21 T HN 0.431 nan 8.240 nan 0.000 0.479 22 E N 0.922 121.014 120.200 -0.179 0.000 2.479 22 E HA 0.237 4.586 4.350 -0.001 0.000 0.193 22 E C 1.600 177.837 176.600 -0.605 0.000 1.049 22 E CA 0.536 56.697 56.400 -0.397 0.000 0.870 22 E CB 0.129 29.500 29.700 -0.548 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 1.221 109.770 108.800 -0.418 0.000 2.141 23 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.242 23 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.242 23 G C -0.082 174.593 174.900 -0.374 0.000 0.982 23 G CA -0.032 44.855 45.100 -0.354 0.000 0.662 23 G HN 0.295 nan 8.290 nan 0.000 0.527 24 Y N -0.686 119.500 120.300 -0.190 0.000 2.320 24 Y HA 0.542 5.091 4.550 -0.002 0.000 0.324 24 Y C 1.036 176.779 175.900 -0.262 0.000 1.190 24 Y CA -1.393 56.567 58.100 -0.234 0.000 1.215 24 Y CB 0.796 39.184 38.460 -0.121 0.000 1.221 24 Y HN 0.157 nan 8.280 nan 0.000 0.486 25 Y N 1.894 122.240 120.300 0.076 0.000 2.650 25 Y HA 0.082 4.631 4.550 -0.002 0.000 0.331 25 Y C 0.404 176.214 175.900 -0.150 0.000 1.165 25 Y CA 0.273 58.339 58.100 -0.057 0.000 1.473 25 Y CB 0.297 38.744 38.460 -0.021 0.000 1.224 25 Y HN 0.533 nan 8.280 nan 0.000 0.533 26 T N 4.887 119.329 114.554 -0.187 0.000 2.883 26 T HA 0.677 5.026 4.350 -0.001 0.000 0.296 26 T C -1.245 173.226 174.700 -0.381 0.000 1.117 26 T CA -0.744 61.129 62.100 -0.378 0.000 1.006 26 T CB 2.184 70.658 68.868 -0.656 0.000 1.191 26 T HN 0.508 nan 8.240 nan 0.000 0.508 27 I N -0.294 120.233 120.570 -0.071 0.000 3.004 27 I HA 0.576 4.745 4.170 -0.001 0.000 0.305 27 I C 0.587 176.866 176.117 0.271 0.000 1.312 27 I CA 0.323 61.718 61.300 0.158 0.000 0.992 27 I CB 1.627 39.705 38.000 0.130 0.000 1.282 27 I HN 0.915 nan 8.210 nan 0.000 0.449 28 G N 4.986 113.947 108.800 0.268 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G C -0.054 174.939 174.900 0.156 0.000 1.169 28 G CA 0.374 45.577 45.100 0.171 0.000 0.980 28 G HN 0.734 nan 8.290 nan 0.000 0.550 29 I N 2.729 123.337 120.570 0.063 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.285 29 I C 1.410 177.621 176.117 0.156 0.000 1.128 29 I CA 0.856 62.100 61.300 -0.093 0.000 1.261 29 I CB 0.230 37.807 38.000 -0.704 0.000 1.529 29 I HN 1.784 nan 8.210 nan 0.000 0.557 30 G N 2.560 111.530 108.800 0.284 0.000 2.198 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.260 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.260 30 G C 0.167 175.202 174.900 0.225 0.000 1.025 30 G CA 0.017 45.319 45.100 0.337 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.349 118.796 119.070 0.124 0.000 2.911 31 H HA 0.519 5.074 4.556 -0.001 0.000 0.273 31 H C 0.693 176.009 175.328 -0.019 0.000 1.157 31 H CA -0.811 55.262 56.048 0.042 0.000 1.402 31 H CB 0.385 30.193 29.762 0.077 0.000 1.463 31 H HN 0.365 nan 8.280 nan 0.000 0.475 32 L N 5.713 126.668 121.223 -0.446 0.000 2.462 32 L HA 0.049 4.388 4.340 -0.001 0.000 0.272 32 L C -0.131 176.538 176.870 -0.334 0.000 1.166 32 L CA 0.502 55.158 54.840 -0.307 0.000 0.880 32 L CB 0.243 42.151 42.059 -0.251 0.000 1.142 32 L HN 0.860 nan 8.230 nan 0.000 0.473 33 L N 2.985 124.140 121.223 -0.114 0.000 2.189 33 L HA 0.242 4.581 4.340 -0.001 0.000 0.199 33 L C 0.804 177.646 176.870 -0.046 0.000 1.074 33 L CA 0.759 55.584 54.840 -0.025 0.000 0.783 33 L CB -0.027 42.063 42.059 0.052 0.000 0.955 33 L HN 0.780 nan 8.230 nan 0.000 0.460 34 T N -1.762 112.771 114.554 -0.034 0.000 2.942 34 T HA 0.219 4.568 4.350 -0.001 0.000 0.327 34 T C -0.255 174.358 174.700 -0.146 0.000 1.360 34 T CA -0.656 61.406 62.100 -0.063 0.000 1.055 34 T CB 1.635 70.509 68.868 0.011 0.000 1.261 34 T HN -0.004 nan 8.240 nan 0.000 0.485 35 K N 1.337 121.561 120.400 -0.294 0.000 2.444 35 K HA 0.158 4.477 4.320 -0.001 0.000 0.193 35 K C 1.000 177.519 176.600 -0.135 0.000 1.024 35 K CA -0.046 55.900 56.287 -0.569 0.000 1.077 35 K CB 0.278 32.333 32.500 -0.741 0.000 0.833 35 K HN 0.533 nan 8.250 nan 0.000 0.517 36 S N 1.821 117.511 115.700 -0.016 0.000 2.576 36 S HA 0.113 4.582 4.470 -0.001 0.000 0.276 36 S C -1.794 172.920 174.600 0.190 0.000 1.339 36 S CA -1.274 56.970 58.200 0.073 0.000 1.039 36 S CB 0.844 64.076 63.200 0.053 0.000 0.902 36 S HN -0.084 nan 8.310 nan 0.000 0.516 37 P HA 0.107 nan 4.420 nan 0.000 0.241 37 P C 0.166 177.646 177.300 0.301 0.000 1.191 37 P CA 0.222 63.439 63.100 0.194 0.000 0.771 37 P CB -0.027 31.738 31.700 0.109 0.000 0.929 38 S N 0.482 116.313 115.700 0.219 0.000 2.465 38 S HA 0.178 4.647 4.470 -0.001 0.000 0.279 38 S C 1.033 175.646 174.600 0.021 0.000 1.201 38 S CA -0.706 57.575 58.200 0.135 0.000 1.053 38 S CB 0.126 63.358 63.200 0.055 0.000 0.953 38 S HN -0.097 nan 8.310 nan 0.000 0.488 39 L N 5.813 126.969 121.223 -0.111 0.000 2.265 39 L HA 0.045 4.384 4.340 -0.001 0.000 0.215 39 L C 1.712 178.393 176.870 -0.316 0.000 1.117 39 L CA 1.720 56.244 54.840 -0.527 0.000 0.782 39 L CB -0.590 41.276 42.059 -0.321 0.000 0.914 39 L HN 0.657 nan 8.230 nan 0.000 0.441 40 N N 0.066 118.678 118.700 -0.147 0.000 2.250 40 N HA -0.007 4.732 4.740 -0.001 0.000 0.181 40 N C 1.841 177.299 175.510 -0.087 0.000 1.017 40 N CA 1.282 54.275 53.050 -0.096 0.000 0.866 40 N CB -0.184 38.275 38.487 -0.047 0.000 0.985 40 N HN 0.498 nan 8.380 nan 0.000 0.429 41 A N 0.988 123.768 122.820 -0.066 0.000 1.972 41 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 41 A C 2.307 179.852 177.584 -0.064 0.000 1.169 41 A CA 1.787 53.799 52.037 -0.041 0.000 0.635 41 A CB -0.536 18.462 19.000 -0.003 0.000 0.810 41 A HN 0.313 nan 8.150 nan 0.000 0.446 42 A N -0.117 122.617 122.820 -0.144 0.000 1.897 42 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 42 A C 2.081 179.585 177.584 -0.133 0.000 1.181 42 A CA 1.682 53.613 52.037 -0.176 0.000 0.620 42 A CB -0.366 18.349 19.000 -0.475 0.000 0.821 42 A HN 0.506 nan 8.150 nan 0.000 0.443 43 K N -0.165 120.145 120.400 -0.151 0.000 2.148 43 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 43 K C 2.371 178.939 176.600 -0.053 0.000 1.050 43 K CA 1.255 57.487 56.287 -0.093 0.000 0.942 43 K CB -0.137 32.309 32.500 -0.090 0.000 0.724 43 K HN 0.477 nan 8.250 nan 0.000 0.446 44 S N 0.958 116.629 115.700 -0.049 0.000 2.371 44 S HA -0.131 4.338 4.470 -0.001 0.000 0.224 44 S C 1.822 176.412 174.600 -0.017 0.000 1.029 44 S CA 1.008 59.191 58.200 -0.028 0.000 0.978 44 S CB -0.055 63.129 63.200 -0.026 0.000 0.833 44 S HN 0.166 nan 8.310 nan 0.000 0.466 45 E N 0.949 121.140 120.200 -0.015 0.000 2.110 45 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 45 E C 2.070 178.680 176.600 0.018 0.000 0.988 45 E CA 0.902 57.305 56.400 0.005 0.000 0.804 45 E CB -0.615 29.091 29.700 0.010 0.000 0.745 45 E HN 0.503 nan 8.360 nan 0.000 0.458 46 L N 1.801 123.029 121.223 0.007 0.000 2.017 46 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 46 L C 1.551 178.421 176.870 -0.001 0.000 1.073 46 L CA 1.938 56.784 54.840 0.011 0.000 0.745 46 L CB -0.449 41.610 42.059 0.001 0.000 0.894 46 L HN -0.093 nan 8.230 nan 0.000 0.432 47 D N -0.431 119.965 120.400 -0.007 0.000 2.144 47 D HA -0.214 4.425 4.640 -0.001 0.000 0.200 47 D C 2.133 178.430 176.300 -0.005 0.000 0.978 47 D CA 1.353 55.348 54.000 -0.008 0.000 0.833 47 D CB -0.074 40.719 40.800 -0.011 0.000 0.961 47 D HN 0.406 nan 8.370 nan 0.000 0.470 48 K N 0.704 121.103 120.400 -0.002 0.000 2.057 48 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 48 K C 1.937 178.539 176.600 0.002 0.000 1.049 48 K CA 1.404 57.691 56.287 0.002 0.000 0.931 48 K CB -0.040 32.463 32.500 0.005 0.000 0.714 48 K HN 0.029 nan 8.250 nan 0.000 0.440 49 A N 0.774 123.597 122.820 0.004 0.000 1.930 49 A HA -0.064 4.255 4.320 -0.001 0.000 0.217 49 A C 1.907 179.473 177.584 -0.031 0.000 1.175 49 A CA 1.128 53.159 52.037 -0.010 0.000 0.627 49 A CB -0.241 18.753 19.000 -0.010 0.000 0.815 49 A HN 0.317 nan 8.150 nan 0.000 0.443 50 I N -1.603 118.953 120.570 -0.025 0.000 3.228 50 I HA 0.144 4.313 4.170 -0.001 0.000 0.279 50 I C 1.725 177.835 176.117 -0.012 0.000 1.221 50 I CA 1.212 62.499 61.300 -0.022 0.000 1.458 50 I CB -1.244 36.744 38.000 -0.019 0.000 1.105 50 I HN 0.504 nan 8.210 nan 0.000 0.445 51 G N 2.907 111.702 108.800 -0.009 0.000 2.149 51 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.235 51 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.235 51 G C 0.372 175.269 174.900 -0.005 0.000 1.018 51 G CA 0.504 45.600 45.100 -0.006 0.000 0.728 51 G HN 0.605 nan 8.290 nan 0.000 0.508 52 R N -1.848 118.649 120.500 -0.005 0.000 2.716 52 R HA 0.495 4.834 4.340 -0.001 0.000 0.271 52 R C -1.359 174.938 176.300 -0.005 0.000 1.028 52 R CA -0.937 55.160 56.100 -0.005 0.000 0.883 52 R CB 0.206 30.504 30.300 -0.003 0.000 1.250 52 R HN 0.002 nan 8.270 nan 0.000 0.465 53 N N 0.437 119.134 118.700 -0.005 0.000 2.401 53 N HA 0.205 4.944 4.740 -0.001 0.000 0.255 53 N C -0.228 175.279 175.510 -0.005 0.000 1.110 53 N CA -0.231 52.815 53.050 -0.006 0.000 0.949 53 N CB 0.798 39.282 38.487 -0.006 0.000 1.110 53 N HN 0.528 nan 8.380 nan 0.000 0.490 54 C N 1.456 120.753 119.300 -0.006 0.000 2.674 54 C HA 0.249 4.708 4.460 -0.001 0.000 0.276 54 C C 0.999 175.987 174.990 -0.003 0.000 1.300 54 C CA -0.379 58.637 59.018 -0.003 0.000 1.732 54 C CB -1.512 26.227 27.740 -0.001 0.000 2.076 54 C HN 0.962 nan 8.230 nan 0.000 0.548 55 N N 0.353 119.048 118.700 -0.008 0.000 2.738 55 N HA -0.128 4.611 4.740 -0.001 0.000 0.249 55 N C 0.730 176.235 175.510 -0.008 0.000 1.047 55 N CA 1.361 54.405 53.050 -0.010 0.000 0.707 55 N CB -1.304 37.179 38.487 -0.005 0.000 0.937 55 N HN 0.922 nan 8.380 nan 0.000 0.545 56 G N -2.447 106.346 108.800 -0.012 0.000 2.168 56 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.263 56 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.263 56 G C -0.004 174.907 174.900 0.018 0.000 0.977 56 G CA 0.576 45.673 45.100 -0.006 0.000 0.659 56 G HN 1.015 nan 8.290 nan 0.000 0.533 57 V N 1.474 121.398 119.914 0.017 0.000 2.789 57 V HA 0.795 4.914 4.120 -0.001 0.000 0.311 57 V C 0.360 176.469 176.094 0.023 0.000 1.073 57 V CA -0.409 61.907 62.300 0.027 0.000 0.921 57 V CB 2.050 33.886 31.823 0.022 0.000 1.009 57 V HN 0.759 nan 8.190 nan 0.000 0.426 58 I N 0.651 121.240 120.570 0.031 0.000 3.042 58 I HA 0.875 5.044 4.170 -0.001 0.000 0.310 58 I C 0.210 176.341 176.117 0.024 0.000 1.117 58 I CA -0.586 60.728 61.300 0.024 0.000 1.003 58 I CB 2.574 40.588 38.000 0.024 0.000 1.228 58 I HN 0.672 nan 8.210 nan 0.000 0.443 59 T N -0.704 113.861 114.554 0.019 0.000 2.824 59 T HA 0.289 4.638 4.350 -0.001 0.000 0.277 59 T C 0.796 175.509 174.700 0.022 0.000 0.975 59 T CA -0.457 61.654 62.100 0.017 0.000 0.966 59 T CB 1.657 70.533 68.868 0.012 0.000 1.054 59 T HN 0.898 nan 8.240 nan 0.000 0.533 60 K N 0.212 120.623 120.400 0.020 0.000 2.057 60 K HA -0.171 4.148 4.320 -0.001 0.000 0.207 60 K C 1.602 178.221 176.600 0.031 0.000 1.049 60 K CA 1.915 58.216 56.287 0.024 0.000 0.931 60 K CB -0.464 32.046 32.500 0.016 0.000 0.714 60 K HN 0.688 nan 8.250 nan 0.000 0.440 61 D N 0.437 120.851 120.400 0.023 0.000 2.104 61 D HA -0.160 4.479 4.640 -0.001 0.000 0.194 61 D C 1.668 177.987 176.300 0.032 0.000 0.994 61 D CA 1.521 55.535 54.000 0.024 0.000 0.830 61 D CB 0.116 40.923 40.800 0.013 0.000 0.959 61 D HN 0.328 nan 8.370 nan 0.000 0.452 62 E N 0.020 120.235 120.200 0.025 0.000 2.077 62 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 62 E C 2.123 178.743 176.600 0.034 0.000 0.989 62 E CA 0.921 57.333 56.400 0.020 0.000 0.800 62 E CB -0.093 29.613 29.700 0.011 0.000 0.746 62 E HN 0.263 nan 8.360 nan 0.000 0.452 63 A N 1.284 124.133 122.820 0.047 0.000 1.902 63 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 63 A C 1.910 179.572 177.584 0.130 0.000 1.181 63 A CA 1.529 53.609 52.037 0.070 0.000 0.623 63 A CB -0.387 18.647 19.000 0.057 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.615 119.663 120.200 0.130 0.000 2.106 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.192 64 E C 2.061 178.778 176.600 0.196 0.000 0.984 64 E CA 1.263 57.786 56.400 0.205 0.000 0.806 64 E CB -0.088 29.691 29.700 0.130 0.000 0.750 64 E HN 0.668 nan 8.360 nan 0.000 0.458 65 K N 1.058 121.524 120.400 0.110 0.000 2.026 65 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 65 K C 2.079 178.745 176.600 0.109 0.000 1.048 65 K CA 1.042 57.378 56.287 0.081 0.000 0.929 65 K CB -0.082 32.440 32.500 0.038 0.000 0.713 65 K HN 0.056 nan 8.250 nan 0.000 0.439 66 L N 0.159 121.436 121.223 0.090 0.000 2.042 66 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 66 L C 2.429 179.468 176.870 0.282 0.000 1.076 66 L CA 1.561 56.440 54.840 0.065 0.000 0.749 66 L CB -0.495 41.493 42.059 -0.118 0.000 0.893 66 L HN 0.291 nan 8.230 nan 0.000 0.432 67 F N 0.923 120.974 119.950 0.167 0.000 2.134 67 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 67 F C 2.243 178.239 175.800 0.326 0.000 1.097 67 F CA 1.599 59.767 58.000 0.280 0.000 1.264 67 F CB -0.057 39.094 39.000 0.253 0.000 1.001 67 F HN 0.161 nan 8.300 nan 0.000 0.479 68 N N -0.059 118.805 118.700 0.274 0.000 2.069 68 N HA -0.254 4.485 4.740 -0.001 0.000 0.191 68 N C 1.666 177.273 175.510 0.162 0.000 1.031 68 N CA 1.661 54.825 53.050 0.190 0.000 0.852 68 N CB -0.199 38.339 38.487 0.086 0.000 1.018 68 N HN 0.450 nan 8.380 nan 0.000 0.423 69 Q N 0.431 120.323 119.800 0.152 0.000 2.096 69 Q HA -0.159 4.180 4.340 -0.001 0.000 0.204 69 Q C 1.113 177.198 176.000 0.142 0.000 0.982 69 Q CA 1.185 57.061 55.803 0.121 0.000 0.850 69 Q CB 0.015 28.812 28.738 0.098 0.000 0.901 69 Q HN 0.400 nan 8.270 nan 0.000 0.422 70 D N -0.081 120.455 120.400 0.227 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 70 D C 1.969 178.417 176.300 0.246 0.000 0.978 70 D CA 0.838 54.985 54.000 0.246 0.000 0.833 70 D CB -0.097 40.914 40.800 0.351 0.000 0.961 70 D HN 0.053 nan 8.370 nan 0.000 0.470 71 V N 0.924 120.953 119.914 0.191 0.000 2.307 71 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 71 V C 2.123 178.212 176.094 -0.007 0.000 1.045 71 V CA 1.791 64.082 62.300 -0.016 0.000 1.024 71 V CB -0.462 31.032 31.823 -0.548 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N 0.364 120.783 120.400 0.032 0.000 2.104 72 D HA -0.188 4.451 4.640 -0.001 0.000 0.194 72 D C 2.107 178.417 176.300 0.016 0.000 0.994 72 D CA 1.711 55.730 54.000 0.032 0.000 0.830 72 D CB -0.176 40.657 40.800 0.055 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.205 123.044 122.820 0.031 0.000 1.972 73 A HA 0.066 4.385 4.320 -0.001 0.000 0.219 73 A C 2.316 179.897 177.584 -0.005 0.000 1.169 73 A CA 2.012 54.056 52.037 0.012 0.000 0.635 73 A CB -0.946 18.067 19.000 0.021 0.000 0.810 73 A HN 0.334 nan 8.150 nan 0.000 0.446 74 A N -0.416 122.415 122.820 0.018 0.000 1.877 74 A HA -0.009 4.310 4.320 -0.001 0.000 0.216 74 A C 2.229 179.787 177.584 -0.044 0.000 1.186 74 A CA 1.794 53.839 52.037 0.013 0.000 0.620 74 A CB -1.024 18.037 19.000 0.102 0.000 0.822 74 A HN 0.383 nan 8.150 nan 0.000 0.443 75 V N 0.100 119.977 119.914 -0.061 0.000 2.255 75 V HA -0.313 3.806 4.120 -0.001 0.000 0.247 75 V C 2.663 178.653 176.094 -0.173 0.000 1.051 75 V CA 2.416 64.631 62.300 -0.142 0.000 1.018 75 V CB -0.870 30.896 31.823 -0.095 0.000 0.641 75 V HN 0.529 nan 8.190 nan 0.000 0.445 76 R N -0.009 120.434 120.500 -0.096 0.000 2.096 76 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 76 R C 2.473 178.724 176.300 -0.082 0.000 1.127 76 R CA 1.455 57.508 56.100 -0.078 0.000 0.968 76 R CB -0.840 29.436 30.300 -0.040 0.000 0.861 76 R HN 0.616 nan 8.270 nan 0.000 0.440 77 G N 1.148 109.904 108.800 -0.074 0.000 2.421 77 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 77 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 77 G C 1.440 176.287 174.900 -0.088 0.000 1.171 77 G CA 0.597 45.657 45.100 -0.067 0.000 0.775 77 G HN 0.163 nan 8.290 nan 0.000 0.543 78 I N 0.567 121.059 120.570 -0.130 0.000 2.208 78 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 78 I C 2.585 178.600 176.117 -0.171 0.000 1.097 78 I CA 0.771 61.974 61.300 -0.163 0.000 1.363 78 I CB -0.139 37.688 38.000 -0.290 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.183 120.920 121.223 -0.201 0.000 2.275 79 L HA -0.123 4.216 4.340 -0.001 0.000 0.215 79 L C 2.325 179.149 176.870 -0.076 0.000 1.119 79 L CA 1.064 55.815 54.840 -0.148 0.000 0.790 79 L CB -0.493 41.480 42.059 -0.145 0.000 0.919 79 L HN 0.155 nan 8.230 nan 0.000 0.443 80 R N -0.536 119.925 120.500 -0.066 0.000 2.300 80 R HA 0.077 4.416 4.340 -0.001 0.000 0.199 80 R C 0.545 176.826 176.300 -0.032 0.000 0.920 80 R CA -0.145 55.931 56.100 -0.040 0.000 1.046 80 R CB 0.048 30.326 30.300 -0.036 0.000 0.984 80 R HN 0.211 nan 8.270 nan 0.000 0.493 81 N N 0.637 119.315 118.700 -0.038 0.000 2.422 81 N HA 0.103 4.842 4.740 -0.001 0.000 0.266 81 N C 0.388 175.890 175.510 -0.013 0.000 1.007 81 N CA 0.058 53.093 53.050 -0.025 0.000 0.941 81 N CB 1.772 40.242 38.487 -0.030 0.000 1.115 81 N HN 0.016 nan 8.380 nan 0.000 0.492 82 A N 4.203 127.020 122.820 -0.007 0.000 2.019 82 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 82 A C 1.865 179.452 177.584 0.006 0.000 1.164 82 A CA 1.397 53.435 52.037 0.000 0.000 0.644 82 A CB 0.019 19.019 19.000 0.001 0.000 0.805 82 A HN 0.700 nan 8.150 nan 0.000 0.449 83 K N -0.717 119.686 120.400 0.006 0.000 2.211 83 K HA 0.281 4.600 4.320 -0.001 0.000 0.201 83 K C 1.622 178.233 176.600 0.019 0.000 1.052 83 K CA 0.516 56.810 56.287 0.012 0.000 0.973 83 K CB -0.080 32.427 32.500 0.012 0.000 0.766 83 K HN 0.462 nan 8.250 nan 0.000 0.466 84 L N 0.252 121.484 121.223 0.014 0.000 2.168 84 L HA 0.041 4.380 4.340 -0.001 0.000 0.203 84 L C 2.326 179.231 176.870 0.057 0.000 1.078 84 L CA 0.711 55.568 54.840 0.028 0.000 0.780 84 L CB -0.295 41.765 42.059 0.002 0.000 0.939 84 L HN 0.077 nan 8.230 nan 0.000 0.451 85 K N 0.757 121.175 120.400 0.031 0.000 2.044 85 K HA -0.195 4.124 4.320 -0.001 0.000 0.210 85 K C -0.557 176.107 176.600 0.107 0.000 1.049 85 K CA 1.875 58.193 56.287 0.052 0.000 0.927 85 K CB -0.800 31.708 32.500 0.014 0.000 0.713 85 K HN 0.176 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.217 86 P C 1.456 178.808 177.300 0.086 0.000 1.150 86 P CA 0.991 64.132 63.100 0.069 0.000 0.832 86 P CB -0.000 31.724 31.700 0.040 0.000 0.787 87 V N -1.179 118.792 119.914 0.096 0.000 2.307 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.456 178.640 176.094 0.150 0.000 1.045 87 V CA 1.681 64.042 62.300 0.102 0.000 1.024 87 V CB -1.557 30.316 31.823 0.084 0.000 0.651 87 V HN -0.005 nan 8.190 nan 0.000 0.449 88 Y N 1.516 121.845 120.300 0.048 0.000 2.165 88 Y HA -0.268 4.281 4.550 -0.003 0.000 0.286 88 Y C 2.399 178.329 175.900 0.051 0.000 1.155 88 Y CA 2.103 60.236 58.100 0.055 0.000 1.164 88 Y CB -0.254 38.228 38.460 0.037 0.000 0.978 88 Y HN 0.305 nan 8.280 nan 0.000 0.513 89 D N -0.817 119.720 120.400 0.229 0.000 2.218 89 D HA -0.157 4.482 4.640 -0.001 0.000 0.204 89 D C 2.336 178.663 176.300 0.045 0.000 0.976 89 D CA 1.516 55.591 54.000 0.125 0.000 0.853 89 D CB -0.389 40.482 40.800 0.119 0.000 0.939 89 D HN 0.501 nan 8.370 nan 0.000 0.481 90 S N -0.550 115.181 115.700 0.052 0.000 2.496 90 S HA 0.018 4.487 4.470 -0.001 0.000 0.224 90 S C 1.062 175.696 174.600 0.056 0.000 0.996 90 S CA -0.107 58.122 58.200 0.048 0.000 0.927 90 S CB -0.105 63.127 63.200 0.052 0.000 0.774 90 S HN 0.091 nan 8.310 nan 0.000 0.524 91 L N 3.040 124.274 121.223 0.018 0.000 2.421 91 L HA 0.354 4.694 4.340 -0.001 0.000 0.263 91 L C 0.609 177.441 176.870 -0.063 0.000 1.122 91 L CA -0.884 53.968 54.840 0.020 0.000 0.804 91 L CB 0.484 42.532 42.059 -0.019 0.000 1.150 91 L HN 0.402 nan 8.230 nan 0.000 0.457 92 D N 1.122 121.490 120.400 -0.053 0.000 2.371 92 D HA 0.069 4.708 4.640 -0.001 0.000 0.242 92 D C 0.761 176.967 176.300 -0.158 0.000 1.218 92 D CA -0.120 53.824 54.000 -0.094 0.000 0.945 92 D CB 1.428 42.170 40.800 -0.097 0.000 1.137 92 D HN 0.577 nan 8.370 nan 0.000 0.464 93 A N 0.863 123.604 122.820 -0.131 0.000 1.940 93 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 93 A C 2.360 179.842 177.584 -0.171 0.000 1.176 93 A CA 1.495 53.459 52.037 -0.121 0.000 0.631 93 A CB -0.841 18.134 19.000 -0.041 0.000 0.814 93 A HN 0.450 nan 8.150 nan 0.000 0.446 94 V N -0.099 119.653 119.914 -0.270 0.000 2.270 94 V HA -0.243 3.876 4.120 -0.001 0.000 0.245 94 V C 2.587 178.370 176.094 -0.519 0.000 1.043 94 V CA 2.158 64.142 62.300 -0.527 0.000 1.014 94 V CB -0.810 30.556 31.823 -0.762 0.000 0.645 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.248 120.011 120.500 -0.401 0.000 2.120 95 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 95 R C 2.497 178.672 176.300 -0.209 0.000 1.123 95 R CA 1.264 57.176 56.100 -0.314 0.000 0.975 95 R CB -0.358 29.842 30.300 -0.167 0.000 0.866 95 R HN 0.476 nan 8.270 nan 0.000 0.446 96 R N -0.084 120.282 120.500 -0.223 0.000 2.105 96 R HA -0.139 4.200 4.340 -0.001 0.000 0.239 96 R C 2.365 178.615 176.300 -0.083 0.000 1.135 96 R CA 1.605 57.563 56.100 -0.236 0.000 0.967 96 R CB -0.415 29.600 30.300 -0.475 0.000 0.861 96 R HN 0.272 nan 8.270 nan 0.000 0.442 97 C N -0.202 119.014 119.300 -0.141 0.000 2.425 97 C HA -0.037 4.422 4.460 -0.001 0.000 0.277 97 C C 2.872 177.765 174.990 -0.162 0.000 1.280 97 C CA 0.642 59.609 59.018 -0.084 0.000 1.744 97 C CB -0.915 26.838 27.740 0.023 0.000 1.989 97 C HN 0.589 nan 8.230 nan 0.000 0.491 98 A N 0.032 122.622 122.820 -0.383 0.000 1.930 98 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 98 A C 2.027 179.424 177.584 -0.311 0.000 1.175 98 A CA 1.456 53.138 52.037 -0.592 0.000 0.627 98 A CB -0.529 17.591 19.000 -1.466 0.000 0.815 98 A HN 0.497 nan 8.150 nan 0.000 0.443 99 L N -0.144 121.062 121.223 -0.029 0.000 2.072 99 L HA -0.021 4.318 4.340 -0.001 0.000 0.205 99 L C 2.188 179.131 176.870 0.121 0.000 1.079 99 L CA 1.499 56.482 54.840 0.239 0.000 0.752 99 L CB -0.343 41.921 42.059 0.342 0.000 0.906 99 L HN 0.423 nan 8.230 nan 0.000 0.436 100 I N -0.316 120.317 120.570 0.105 0.000 2.226 100 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 100 I C 2.346 178.506 176.117 0.072 0.000 1.100 100 I CA 1.288 62.638 61.300 0.083 0.000 1.374 100 I CB -0.597 37.437 38.000 0.057 0.000 1.057 100 I HN 0.432 nan 8.210 nan 0.000 0.413 101 N N 1.439 120.159 118.700 0.032 0.000 2.069 101 N HA -0.203 4.536 4.740 -0.001 0.000 0.191 101 N C 1.954 177.541 175.510 0.129 0.000 1.031 101 N CA 1.806 54.895 53.050 0.066 0.000 0.852 101 N CB -0.112 38.402 38.487 0.044 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.094 119.530 119.600 0.040 0.000 2.108 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 102 M C 2.235 178.487 176.300 -0.080 0.000 1.066 102 M CA 1.152 56.383 55.300 -0.115 0.000 1.107 102 M CB -0.237 32.166 32.600 -0.328 0.000 1.356 102 M HN -0.055 nan 8.290 nan 0.000 0.406 103 V N -0.169 119.736 119.914 -0.015 0.000 2.407 103 V HA -0.260 3.859 4.120 -0.001 0.000 0.248 103 V C 2.117 178.246 176.094 0.058 0.000 1.055 103 V CA 1.797 64.092 62.300 -0.008 0.000 1.049 103 V CB -0.766 31.056 31.823 -0.001 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.576 120.516 119.950 -0.016 0.000 2.134 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.299 104 F C 2.542 178.365 175.800 0.038 0.000 1.097 104 F CA 2.355 60.368 58.000 0.023 0.000 1.264 104 F CB -0.117 38.915 39.000 0.054 0.000 1.001 104 F HN 0.127 nan 8.300 nan 0.000 0.479 105 Q N -0.021 119.946 119.800 0.278 0.000 2.062 105 Q HA -0.165 4.174 4.340 -0.001 0.000 0.196 105 Q C 2.064 178.108 176.000 0.074 0.000 0.967 105 Q CA 1.809 57.739 55.803 0.212 0.000 0.832 105 Q CB -0.086 28.813 28.738 0.269 0.000 0.899 105 Q HN 0.613 nan 8.270 nan 0.000 0.442 106 M N -1.868 117.734 119.600 0.004 0.000 2.313 106 M HA 0.351 4.830 4.480 -0.001 0.000 0.273 106 M C 0.330 176.602 176.300 -0.046 0.000 1.049 106 M CA 0.683 55.968 55.300 -0.025 0.000 1.004 106 M CB 1.211 33.766 32.600 -0.075 0.000 1.461 106 M HN 0.135 nan 8.290 nan 0.000 0.514 107 G N 1.873 110.635 108.800 -0.064 0.000 2.755 107 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 107 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 107 G C -0.085 174.778 174.900 -0.063 0.000 1.427 107 G CA 0.100 45.160 45.100 -0.066 0.000 0.873 107 G HN 0.567 nan 8.290 nan 0.000 0.580 108 E N -0.384 119.783 120.200 -0.054 0.000 2.049 108 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 108 E C 2.733 179.312 176.600 -0.035 0.000 1.007 108 E CA 2.227 58.599 56.400 -0.047 0.000 0.809 108 E CB -0.194 29.482 29.700 -0.040 0.000 0.749 108 E HN 0.662 nan 8.360 nan 0.000 0.450 109 T N -0.313 114.227 114.554 -0.023 0.000 2.684 109 T HA -0.161 4.188 4.350 -0.001 0.000 0.267 109 T C 1.734 176.445 174.700 0.019 0.000 1.036 109 T CA 1.289 63.387 62.100 -0.002 0.000 1.148 109 T CB -0.701 68.166 68.868 -0.001 0.000 0.863 109 T HN 0.397 nan 8.240 nan 0.000 0.436 110 G N 0.927 109.734 108.800 0.011 0.000 2.446 110 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 110 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 110 G C 1.703 176.630 174.900 0.045 0.000 1.168 110 G CA 0.963 46.094 45.100 0.052 0.000 0.771 110 G HN 0.451 nan 8.290 nan 0.000 0.551 111 V N 1.467 121.309 119.914 -0.119 0.000 2.453 111 V HA -0.032 4.087 4.120 -0.001 0.000 0.247 111 V C 3.272 179.331 176.094 -0.058 0.000 1.048 111 V CA 1.676 63.807 62.300 -0.280 0.000 1.049 111 V CB -0.681 30.962 31.823 -0.301 0.000 0.672 111 V HN 0.461 nan 8.190 nan 0.000 0.457 112 A N 0.708 123.526 122.820 -0.003 0.000 2.076 112 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 112 A C 2.287 179.923 177.584 0.087 0.000 1.160 112 A CA 1.676 53.732 52.037 0.032 0.000 0.653 112 A CB -0.903 18.106 19.000 0.014 0.000 0.801 112 A HN 0.551 nan 8.150 nan 0.000 0.455 113 G N -1.785 107.105 108.800 0.151 0.000 2.534 113 G HA2 0.021 3.980 3.960 -0.001 0.000 0.217 113 G HA3 0.021 3.980 3.960 -0.001 0.000 0.217 113 G C 0.640 175.672 174.900 0.219 0.000 1.128 113 G CA 0.035 45.237 45.100 0.170 0.000 0.784 113 G HN 0.498 nan 8.290 nan 0.000 0.542 114 F N 2.097 122.027 119.950 -0.032 0.000 2.833 114 F HA 0.150 4.676 4.527 -0.003 0.000 0.327 114 F C 2.028 177.808 175.800 -0.034 0.000 1.184 114 F CA -0.676 57.304 58.000 -0.032 0.000 1.328 114 F CB -0.074 38.892 39.000 -0.056 0.000 1.440 114 F HN -0.041 nan 8.300 nan 0.000 0.569 115 T N -0.101 114.512 114.554 0.098 0.000 2.592 115 T HA -0.302 4.047 4.350 -0.001 0.000 0.267 115 T C 1.966 176.683 174.700 0.027 0.000 1.060 115 T CA 1.946 64.074 62.100 0.046 0.000 1.167 115 T CB -0.152 68.726 68.868 0.018 0.000 0.863 115 T HN 0.422 nan 8.240 nan 0.000 0.431 116 N N 0.967 119.674 118.700 0.011 0.000 2.084 116 N HA -0.049 4.691 4.740 -0.001 0.000 0.190 116 N C 2.223 177.734 175.510 0.001 0.000 1.030 116 N CA 1.306 54.353 53.050 -0.005 0.000 0.849 116 N CB -0.603 37.872 38.487 -0.021 0.000 1.012 116 N HN 0.327 nan 8.380 nan 0.000 0.423 117 S N 1.546 117.267 115.700 0.034 0.000 2.382 117 S HA 0.029 4.498 4.470 -0.001 0.000 0.228 117 S C 2.209 176.796 174.600 -0.021 0.000 1.027 117 S CA 0.571 58.788 58.200 0.029 0.000 0.991 117 S CB -0.296 62.972 63.200 0.113 0.000 0.823 117 S HN 0.240 nan 8.310 nan 0.000 0.469 118 L N 0.988 122.213 121.223 0.004 0.000 2.042 118 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 118 L C 2.804 179.655 176.870 -0.032 0.000 1.076 118 L CA 1.381 56.210 54.840 -0.020 0.000 0.749 118 L CB -0.481 41.584 42.059 0.011 0.000 0.893 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 R N 0.157 120.641 120.500 -0.027 0.000 2.073 119 R HA -0.158 4.181 4.340 -0.001 0.000 0.234 119 R C 2.370 178.628 176.300 -0.070 0.000 1.134 119 R CA 1.559 57.635 56.100 -0.040 0.000 0.952 119 R CB -0.134 30.147 30.300 -0.032 0.000 0.850 119 R HN 0.277 nan 8.270 nan 0.000 0.433 120 M N 0.267 119.822 119.600 -0.075 0.000 2.117 120 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 120 M C 2.195 178.395 176.300 -0.167 0.000 1.065 120 M CA 1.514 56.746 55.300 -0.113 0.000 1.114 120 M CB -0.158 32.392 32.600 -0.082 0.000 1.361 120 M HN 0.171 nan 8.290 nan 0.000 0.408 121 L N -0.465 120.687 121.223 -0.118 0.000 2.046 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 121 L C 2.663 179.461 176.870 -0.121 0.000 1.077 121 L CA 1.397 56.193 54.840 -0.074 0.000 0.747 121 L CB -0.693 41.328 42.059 -0.063 0.000 0.896 121 L HN 0.400 nan 8.230 nan 0.000 0.432 122 Q N -0.065 119.685 119.800 -0.083 0.000 2.135 122 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 122 Q C 2.020 177.939 176.000 -0.136 0.000 0.981 122 Q CA 1.620 57.383 55.803 -0.067 0.000 0.856 122 Q CB 0.051 28.766 28.738 -0.037 0.000 0.902 122 Q HN 0.565 nan 8.270 nan 0.000 0.425 123 Q N -0.175 119.514 119.800 -0.186 0.000 2.444 123 Q HA -0.016 4.323 4.340 -0.001 0.000 0.206 123 Q C -0.420 175.354 176.000 -0.377 0.000 0.948 123 Q CA 0.275 55.947 55.803 -0.218 0.000 0.946 123 Q CB 0.341 28.973 28.738 -0.176 0.000 1.027 123 Q HN 0.205 nan 8.270 nan 0.000 0.513 124 K N 0.161 120.177 120.400 -0.639 0.000 3.129 124 K HA -0.199 4.120 4.320 -0.001 0.000 0.273 124 K C -0.716 175.081 176.600 -1.338 0.000 1.123 124 K CA 0.542 56.012 56.287 -1.362 0.000 0.800 124 K CB -1.495 30.450 32.500 -0.925 0.000 1.238 124 K HN 0.242 nan 8.250 nan 0.000 0.492 125 R N 0.406 120.423 120.500 -0.806 0.000 3.070 125 R HA 0.122 4.462 4.340 -0.001 0.000 0.252 125 R C 0.702 176.854 176.300 -0.247 0.000 1.370 125 R CA -0.409 55.420 56.100 -0.450 0.000 1.482 125 R CB -0.176 29.981 30.300 -0.239 0.000 1.220 125 R HN 0.279 nan 8.270 nan 0.000 0.622 126 W N 1.453 122.751 121.300 -0.003 0.000 2.317 126 W HA -0.275 4.385 4.660 -0.000 0.000 0.318 126 W C 1.980 178.511 176.519 0.020 0.000 1.227 126 W CA 1.058 58.411 57.345 0.014 0.000 1.269 126 W CB -0.238 29.242 29.460 0.033 0.000 1.155 126 W HN 0.476 nan 8.180 nan 0.000 0.484 127 D N 0.936 121.472 120.400 0.227 0.000 2.097 127 D HA -0.216 4.423 4.640 -0.001 0.000 0.195 127 D C 1.486 177.833 176.300 0.079 0.000 0.989 127 D CA 1.909 55.988 54.000 0.132 0.000 0.827 127 D CB -1.113 39.743 40.800 0.093 0.000 0.966 127 D HN 0.357 nan 8.370 nan 0.000 0.456 128 E N 0.893 121.116 120.200 0.039 0.000 2.072 128 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 128 E C 2.326 178.939 176.600 0.022 0.000 0.985 128 E CA 1.071 57.477 56.400 0.011 0.000 0.801 128 E CB -0.199 29.487 29.700 -0.024 0.000 0.750 128 E HN 0.411 nan 8.360 nan 0.000 0.452 129 A N 1.812 124.654 122.820 0.037 0.000 1.902 129 A HA -0.086 4.233 4.320 -0.001 0.000 0.217 129 A C 2.450 180.084 177.584 0.083 0.000 1.181 129 A CA 1.611 53.672 52.037 0.040 0.000 0.623 129 A CB -0.613 18.407 19.000 0.032 0.000 0.818 129 A HN 0.282 nan 8.150 nan 0.000 0.443 130 A N -0.571 122.324 122.820 0.126 0.000 1.908 130 A HA -0.026 4.293 4.320 -0.001 0.000 0.218 130 A C 2.246 179.875 177.584 0.075 0.000 1.181 130 A CA 1.852 53.975 52.037 0.145 0.000 0.627 130 A CB -0.915 18.175 19.000 0.151 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.445 131 V N 1.016 120.954 119.914 0.040 0.000 2.295 131 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 131 V C 2.527 178.612 176.094 -0.015 0.000 1.049 131 V CA 2.172 64.468 62.300 -0.007 0.000 1.024 131 V CB -0.855 30.964 31.823 -0.007 0.000 0.648 131 V HN 0.765 nan 8.190 nan 0.000 0.447 132 N N 0.060 118.768 118.700 0.013 0.000 2.188 132 N HA -0.117 4.622 4.740 -0.001 0.000 0.184 132 N C 1.909 177.454 175.510 0.059 0.000 1.018 132 N CA 1.277 54.335 53.050 0.013 0.000 0.858 132 N CB -0.050 38.445 38.487 0.012 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.850 122.159 121.223 0.144 0.000 2.131 133 L HA -0.110 4.229 4.340 -0.001 0.000 0.210 133 L C 2.461 179.521 176.870 0.317 0.000 1.092 133 L CA 1.149 56.194 54.840 0.341 0.000 0.759 133 L CB -0.355 41.982 42.059 0.464 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.627 122.202 122.820 0.015 0.000 2.168 134 A HA -0.109 4.211 4.320 -0.001 0.000 0.215 134 A C 1.351 178.761 177.584 -0.289 0.000 1.152 134 A CA 0.787 52.570 52.037 -0.424 0.000 0.716 134 A CB -0.250 18.277 19.000 -0.789 0.000 0.794 134 A HN 0.255 nan 8.150 nan 0.000 0.465 135 K N 1.700 122.049 120.400 -0.084 0.000 2.518 135 K HA 0.243 4.562 4.320 -0.001 0.000 0.244 135 K C -0.691 175.911 176.600 0.003 0.000 1.232 135 K CA 0.139 56.401 56.287 -0.041 0.000 1.189 135 K CB -0.026 32.443 32.500 -0.051 0.000 1.737 135 K HN 0.509 nan 8.250 nan 0.000 0.333 136 S N -1.266 114.496 115.700 0.104 0.000 2.570 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 136 S C 0.573 175.311 174.600 0.229 0.000 1.149 136 S CA -1.169 57.112 58.200 0.136 0.000 0.837 136 S CB 2.029 65.412 63.200 0.305 0.000 1.124 136 S HN 0.467 nan 8.310 nan 0.000 0.465 137 R N -0.055 120.563 120.500 0.195 0.000 2.091 137 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 137 R C 1.846 178.323 176.300 0.296 0.000 1.136 137 R CA 2.125 58.344 56.100 0.200 0.000 0.959 137 R CB -0.517 29.880 30.300 0.161 0.000 0.856 137 R HN 0.797 nan 8.270 nan 0.000 0.437 138 W N 0.772 122.197 121.300 0.209 0.000 2.302 138 W HA -0.331 4.329 4.660 -0.000 0.000 0.320 138 W C 1.916 178.566 176.519 0.218 0.000 1.241 138 W CA 2.088 59.576 57.345 0.239 0.000 1.264 138 W CB -1.011 28.673 29.460 0.373 0.000 1.154 138 W HN 0.239 nan 8.180 nan 0.000 0.483 139 Y N 1.407 121.726 120.300 0.031 0.000 2.200 139 Y HA -0.183 4.366 4.550 -0.001 0.000 0.290 139 Y C 2.213 178.027 175.900 -0.143 0.000 1.137 139 Y CA 2.673 60.608 58.100 -0.275 0.000 1.163 139 Y CB -0.967 37.439 38.460 -0.091 0.000 0.988 139 Y HN 0.019 nan 8.280 nan 0.000 0.518 140 N N -0.549 118.221 118.700 0.116 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 140 N C 1.696 177.167 175.510 -0.066 0.000 1.018 140 N CA 1.409 54.474 53.050 0.025 0.000 0.858 140 N CB -0.080 38.470 38.487 0.105 0.000 0.989 140 N HN 0.330 nan 8.380 nan 0.000 0.426 141 Q N -0.438 119.346 119.800 -0.027 0.000 2.096 141 Q HA 0.035 4.374 4.340 -0.001 0.000 0.197 141 Q C 0.545 176.491 176.000 -0.089 0.000 0.964 141 Q CA 1.178 56.965 55.803 -0.028 0.000 0.838 141 Q CB -0.266 28.499 28.738 0.044 0.000 0.906 141 Q HN 0.445 nan 8.270 nan 0.000 0.444 142 T N -1.660 112.796 114.554 -0.163 0.000 3.466 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.297 142 T C -2.288 172.183 174.700 -0.381 0.000 1.640 142 T CA -1.603 60.380 62.100 -0.195 0.000 1.631 142 T CB 1.268 70.078 68.868 -0.096 0.000 0.928 142 T HN -0.078 nan 8.240 nan 0.000 0.688 143 P HA -0.116 nan 4.420 nan 0.000 0.216 143 P C 1.098 178.103 177.300 -0.491 0.000 1.150 143 P CA 1.149 63.824 63.100 -0.708 0.000 0.837 143 P CB 0.091 31.392 31.700 -0.665 0.000 0.786 144 N N -0.471 118.052 118.700 -0.295 0.000 2.142 144 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 144 N C 2.141 177.540 175.510 -0.185 0.000 1.023 144 N CA 0.513 53.439 53.050 -0.206 0.000 0.852 144 N CB -0.324 38.077 38.487 -0.144 0.000 0.998 144 N HN 0.080 nan 8.380 nan 0.000 0.424 145 R N 1.260 121.662 120.500 -0.164 0.000 2.066 145 R HA -0.035 4.304 4.340 -0.001 0.000 0.232 145 R C 2.175 178.400 176.300 -0.124 0.000 1.131 145 R CA 1.335 57.387 56.100 -0.080 0.000 0.955 145 R CB -0.247 30.063 30.300 0.016 0.000 0.851 145 R HN 0.158 nan 8.270 nan 0.000 0.432 146 A N 1.404 123.977 122.820 -0.412 0.000 1.908 146 A HA -0.201 4.118 4.320 -0.001 0.000 0.218 146 A C 2.051 179.492 177.584 -0.238 0.000 1.181 146 A CA 1.752 53.338 52.037 -0.753 0.000 0.627 146 A CB -0.403 17.755 19.000 -1.404 0.000 0.818 146 A HN 0.381 nan 8.150 nan 0.000 0.445 147 K N -0.747 119.558 120.400 -0.159 0.000 2.063 147 K HA -0.137 4.182 4.320 -0.001 0.000 0.208 147 K C 2.363 178.964 176.600 0.000 0.000 1.048 147 K CA 1.514 57.800 56.287 -0.001 0.000 0.928 147 K CB -0.186 32.292 32.500 -0.036 0.000 0.713 147 K HN 0.421 nan 8.250 nan 0.000 0.442 148 R N 0.291 120.750 120.500 -0.068 0.000 2.073 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.234 148 R C 2.309 178.657 176.300 0.079 0.000 1.134 148 R CA 1.373 57.399 56.100 -0.124 0.000 0.952 148 R CB -0.472 29.580 30.300 -0.414 0.000 0.850 148 R HN 0.029 nan 8.270 nan 0.000 0.433 149 V N 1.443 121.469 119.914 0.188 0.000 2.343 149 V HA -0.228 3.892 4.120 -0.001 0.000 0.247 149 V C 2.292 178.513 176.094 0.212 0.000 1.051 149 V CA 1.669 64.112 62.300 0.239 0.000 1.036 149 V CB -0.389 31.701 31.823 0.445 0.000 0.654 149 V HN 0.270 nan 8.190 nan 0.000 0.451 150 I N -0.043 120.729 120.570 0.337 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 150 I C 2.545 178.806 176.117 0.240 0.000 1.100 150 I CA 1.837 63.372 61.300 0.391 0.000 1.374 150 I CB -0.590 37.605 38.000 0.325 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N -0.036 114.598 114.554 0.133 0.000 2.788 151 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 151 T C 1.878 176.589 174.700 0.018 0.000 1.044 151 T CA 1.925 64.067 62.100 0.069 0.000 1.139 151 T CB -0.268 68.620 68.868 0.033 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.319 115.866 114.554 -0.012 0.000 2.746 152 T HA 0.006 4.355 4.350 -0.001 0.000 0.267 152 T C 1.579 176.138 174.700 -0.235 0.000 1.039 152 T CA 1.033 63.031 62.100 -0.170 0.000 1.142 152 T CB -0.488 68.249 68.868 -0.218 0.000 0.866 152 T HN 0.407 nan 8.240 nan 0.000 0.444 153 F N 1.044 120.940 119.950 -0.090 0.000 2.206 153 F HA 0.004 4.531 4.527 -0.001 0.000 0.298 153 F C 2.681 178.349 175.800 -0.220 0.000 1.090 153 F CA 0.733 58.645 58.000 -0.146 0.000 1.323 153 F CB -0.013 39.013 39.000 0.045 0.000 1.028 153 F HN 0.176 nan 8.300 nan 0.000 0.492 154 E N -0.154 120.120 120.200 0.122 0.000 2.072 154 E HA -0.197 4.152 4.350 -0.001 0.000 0.191 154 E C 2.089 178.629 176.600 -0.101 0.000 0.985 154 E CA 1.844 58.290 56.400 0.077 0.000 0.801 154 E CB 0.040 29.808 29.700 0.113 0.000 0.750 154 E HN 0.401 nan 8.360 nan 0.000 0.452 155 T N -4.278 110.188 114.554 -0.147 0.000 3.023 155 T HA 0.213 4.562 4.350 -0.001 0.000 0.249 155 T C 1.471 175.998 174.700 -0.288 0.000 1.050 155 T CA 0.628 62.624 62.100 -0.173 0.000 1.088 155 T CB 0.629 69.438 68.868 -0.098 0.000 0.946 155 T HN 0.257 nan 8.240 nan 0.000 0.480 156 G N 1.802 110.375 108.800 -0.379 0.000 2.160 156 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.251 156 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.251 156 G C 0.224 174.897 174.900 -0.377 0.000 1.008 156 G CA 0.799 45.639 45.100 -0.434 0.000 0.724 156 G HN 1.273 nan 8.290 nan 0.000 0.514 157 T N -4.704 109.652 114.554 -0.331 0.000 2.864 157 T HA 0.593 4.942 4.350 -0.001 0.000 0.289 157 T C 0.262 174.794 174.700 -0.280 0.000 1.082 157 T CA -0.548 61.388 62.100 -0.272 0.000 1.009 157 T CB 1.323 70.140 68.868 -0.086 0.000 1.234 157 T HN 0.320 nan 8.240 nan 0.000 0.526 158 W N 0.423 121.724 121.300 0.003 0.000 3.305 158 W HA 0.267 4.926 4.660 -0.001 0.000 0.392 158 W C 0.811 177.388 176.519 0.096 0.000 1.121 158 W CA -0.584 56.796 57.345 0.058 0.000 1.909 158 W CB 0.069 29.545 29.460 0.027 0.000 1.065 158 W HN 0.730 nan 8.180 nan 0.000 0.714 159 D N 0.878 121.408 120.400 0.216 0.000 2.158 159 D HA -0.223 4.417 4.640 -0.001 0.000 0.197 159 D C 2.227 178.601 176.300 0.123 0.000 0.995 159 D CA 1.756 55.843 54.000 0.145 0.000 0.846 159 D CB -0.519 40.321 40.800 0.068 0.000 0.941 159 D HN 0.204 nan 8.370 nan 0.000 0.456 160 A N -0.686 122.200 122.820 0.109 0.000 2.121 160 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 160 A C 1.363 178.825 177.584 -0.204 0.000 1.154 160 A CA 0.879 52.875 52.037 -0.067 0.000 0.679 160 A CB -0.508 18.408 19.000 -0.139 0.000 0.795 160 A HN 0.296 nan 8.150 nan 0.000 0.458 161 Y N -1.150 119.219 120.300 0.115 0.000 2.444 161 Y HA 0.193 4.742 4.550 -0.002 0.000 0.249 161 Y C 1.924 177.852 175.900 0.046 0.000 1.134 161 Y CA 0.259 58.412 58.100 0.088 0.000 1.261 161 Y CB 0.393 38.931 38.460 0.129 0.000 1.143 161 Y HN 0.161 nan 8.280 nan 0.000 0.523 162 K N 0.059 120.565 120.400 0.177 0.000 2.366 162 K HA -0.074 4.245 4.320 -0.001 0.000 0.198 162 K C 1.253 177.885 176.600 0.055 0.000 1.044 162 K CA 0.646 56.996 56.287 0.104 0.000 0.973 162 K CB 0.014 32.577 32.500 0.105 0.000 0.767 162 K HN 0.223 nan 8.250 nan 0.000 0.475 163 N N 0.628 119.353 118.700 0.042 0.000 2.006 163 N HA -0.126 4.613 4.740 -0.001 0.000 0.196 163 N C 0.422 175.938 175.510 0.010 0.000 1.057 163 N CA 0.976 54.033 53.050 0.011 0.000 0.853 163 N CB -0.237 38.239 38.487 -0.018 0.000 1.051 163 N HN -0.068 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.232 121.223 0.016 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.076 42.059 0.028 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502