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 3i5f_1_B DATA FIRST_RESID 7 DATA SEQUENCE RVKLSQRQMQ ELKEAFTMID QDRDGFIGME DLKDMFSSLG RVPPDDELNA DATA SEQUENCE MLKECPGQLN FTAFLTLFGE KVSGTDPEDA LRNAFSMFDE DGQGFIPEDY DATA SEQUENCE LKDLLENMGD NFSKEEIKNV WKDAPLKNKQ FNYNKMVDIK GKAED 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.299 176.300 -0.001 0.000 0.893 7 R CA 0.000 56.102 56.100 0.003 0.000 0.921 7 R CB 0.000 30.304 30.300 0.007 0.000 0.687 8 V N 2.895 122.806 119.914 -0.004 0.000 3.780 8 V HA -0.307 3.813 4.120 -0.000 0.000 0.538 8 V C 0.243 176.330 176.094 -0.012 0.000 0.682 8 V CA 1.057 63.352 62.300 -0.008 0.000 2.101 8 V CB -0.219 31.600 31.823 -0.005 0.000 2.498 8 V HN 1.019 nan 8.190 nan 0.000 0.519 9 K N 0.844 121.235 120.400 -0.015 0.000 3.489 9 K HA -0.215 4.105 4.320 -0.000 0.000 0.264 9 K C 0.184 176.773 176.600 -0.019 0.000 0.808 9 K CA 1.769 58.045 56.287 -0.018 0.000 0.586 9 K CB -1.051 31.439 32.500 -0.016 0.000 1.625 9 K HN 0.590 nan 8.250 nan 0.000 0.461 10 L N -2.962 118.249 121.223 -0.020 0.000 2.390 10 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 10 L C -0.861 176.001 176.870 -0.013 0.000 1.343 10 L CA 0.006 54.836 54.840 -0.017 0.000 1.202 10 L CB -0.551 41.502 42.059 -0.010 0.000 1.604 10 L HN 0.272 nan 8.230 nan 0.000 0.417 11 S N 0.879 116.577 115.700 -0.004 0.000 2.881 11 S HA -0.145 4.325 4.470 -0.000 0.000 0.852 11 S C 0.212 174.822 174.600 0.017 0.000 0.877 11 S CA 0.891 59.092 58.200 0.002 0.000 1.464 11 S CB -1.142 62.053 63.200 -0.007 0.000 1.049 11 S HN 0.745 nan 8.310 nan 0.000 0.322 12 Q N 4.211 124.025 119.800 0.022 0.000 1.857 12 Q HA -0.221 4.119 4.340 -0.000 0.000 0.237 12 Q C 1.914 177.941 176.000 0.046 0.000 1.004 12 Q CA 1.556 57.380 55.803 0.035 0.000 0.881 12 Q CB -0.373 28.382 28.738 0.028 0.000 0.946 12 Q HN 0.839 nan 8.270 nan 0.000 0.421 13 R N 0.711 121.233 120.500 0.036 0.000 2.097 13 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 13 R C 2.659 178.988 176.300 0.048 0.000 1.135 13 R CA 2.343 58.467 56.100 0.039 0.000 0.934 13 R CB -0.430 29.885 30.300 0.025 0.000 0.846 13 R HN 0.480 nan 8.270 nan 0.000 0.431 14 Q N -0.135 119.682 119.800 0.028 0.000 2.082 14 Q HA -0.288 4.052 4.340 -0.000 0.000 0.211 14 Q C 2.249 178.283 176.000 0.056 0.000 1.002 14 Q CA 2.168 57.981 55.803 0.015 0.000 0.868 14 Q CB -0.159 28.568 28.738 -0.019 0.000 0.931 14 Q HN 0.399 nan 8.270 nan 0.000 0.414 15 M N -0.148 119.497 119.600 0.075 0.000 2.059 15 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 15 M C 2.184 178.634 176.300 0.251 0.000 1.072 15 M CA 1.411 56.795 55.300 0.141 0.000 1.117 15 M CB -0.265 32.403 32.600 0.113 0.000 1.320 15 M HN 0.206 nan 8.290 nan 0.000 0.408 16 Q N 0.342 120.256 119.800 0.190 0.000 2.197 16 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 16 Q C 1.638 177.745 176.000 0.178 0.000 0.984 16 Q CA 1.653 57.565 55.803 0.181 0.000 0.869 16 Q CB -0.553 28.249 28.738 0.105 0.000 0.906 16 Q HN 0.657 nan 8.270 nan 0.000 0.426 17 E N 0.193 120.489 120.200 0.161 0.000 2.107 17 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 17 E C 2.108 178.864 176.600 0.261 0.000 0.982 17 E CA 0.525 57.017 56.400 0.154 0.000 0.809 17 E CB -0.057 29.703 29.700 0.101 0.000 0.756 17 E HN 0.316 nan 8.360 nan 0.000 0.459 18 L N 0.976 122.419 121.223 0.366 0.000 2.291 18 L HA -0.095 4.245 4.340 -0.000 0.000 0.214 18 L C 2.526 179.860 176.870 0.772 0.000 1.120 18 L CA 0.808 56.042 54.840 0.657 0.000 0.799 18 L CB -0.364 42.086 42.059 0.651 0.000 0.925 18 L HN 0.045 nan 8.230 nan 0.000 0.446 19 K N 1.062 121.801 120.400 0.565 0.000 1.984 19 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 19 K C 1.933 178.519 176.600 -0.023 0.000 1.046 19 K CA 1.502 57.840 56.287 0.086 0.000 0.934 19 K CB 0.046 32.558 32.500 0.020 0.000 0.717 19 K HN 0.273 nan 8.250 nan 0.000 0.438 20 E N 0.202 120.429 120.200 0.045 0.000 2.110 20 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 20 E C 1.954 178.564 176.600 0.017 0.000 0.988 20 E CA 0.917 57.317 56.400 0.001 0.000 0.804 20 E CB -0.121 29.590 29.700 0.019 0.000 0.745 20 E HN 0.427 nan 8.360 nan 0.000 0.458 21 A N 1.283 124.177 122.820 0.123 0.000 1.865 21 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 21 A C 1.939 179.529 177.584 0.010 0.000 1.191 21 A CA 1.247 53.372 52.037 0.146 0.000 0.623 21 A CB -0.824 18.396 19.000 0.367 0.000 0.826 21 A HN 0.350 nan 8.150 nan 0.000 0.444 22 F N 1.527 121.348 119.950 -0.216 0.000 2.641 22 F HA -0.060 4.467 4.527 -0.000 0.000 0.298 22 F C 1.957 177.542 175.800 -0.358 0.000 1.146 22 F CA 1.729 59.410 58.000 -0.532 0.000 1.464 22 F CB -0.166 38.493 39.000 -0.567 0.000 1.101 22 F HN 0.219 nan 8.300 nan 0.000 0.585 23 T N -0.675 113.726 114.554 -0.256 0.000 3.031 23 T HA -0.001 4.349 4.350 -0.000 0.000 0.254 23 T C 1.949 176.470 174.700 -0.298 0.000 1.060 23 T CA 0.555 62.471 62.100 -0.306 0.000 1.135 23 T CB -0.055 68.698 68.868 -0.192 0.000 0.896 23 T HN 0.199 nan 8.240 nan 0.000 0.472 24 M N 0.613 120.079 119.600 -0.224 0.000 2.630 24 M HA 0.173 4.653 4.480 -0.000 0.000 0.254 24 M C 1.480 177.624 176.300 -0.260 0.000 1.092 24 M CA 0.974 56.155 55.300 -0.198 0.000 1.087 24 M CB -0.450 32.072 32.600 -0.129 0.000 1.453 24 M HN 0.279 nan 8.290 nan 0.000 0.509 25 I N -0.525 119.819 120.570 -0.376 0.000 2.585 25 I HA -0.154 4.016 4.170 -0.000 0.000 0.254 25 I C 1.138 176.981 176.117 -0.456 0.000 1.129 25 I CA 0.759 61.807 61.300 -0.420 0.000 1.455 25 I CB -0.096 37.592 38.000 -0.520 0.000 1.111 25 I HN 0.110 nan 8.210 nan 0.000 0.433 26 D N 0.191 120.240 120.400 -0.586 0.000 2.339 26 D HA -0.059 4.581 4.640 -0.000 0.000 0.217 26 D C 1.812 177.883 176.300 -0.381 0.000 1.050 26 D CA 0.371 54.042 54.000 -0.548 0.000 0.856 26 D CB 0.180 40.474 40.800 -0.843 0.000 0.922 26 D HN 0.279 nan 8.370 nan 0.000 0.518 27 Q N 0.386 120.002 119.800 -0.307 0.000 2.364 27 Q HA -0.068 4.272 4.340 -0.000 0.000 0.207 27 Q C 0.376 176.268 176.000 -0.180 0.000 0.970 27 Q CA 0.729 56.401 55.803 -0.218 0.000 0.888 27 Q CB 0.332 28.965 28.738 -0.176 0.000 0.951 27 Q HN 0.131 nan 8.270 nan 0.000 0.469 28 D N 0.943 121.225 120.400 -0.197 0.000 2.400 28 D HA 0.026 4.666 4.640 -0.000 0.000 0.243 28 D C -0.566 175.637 176.300 -0.160 0.000 1.184 28 D CA 0.314 54.222 54.000 -0.153 0.000 0.853 28 D CB 0.311 41.020 40.800 -0.152 0.000 0.944 28 D HN 0.006 nan 8.370 nan 0.000 0.501 29 R N -0.034 120.352 120.500 -0.190 0.000 6.872 29 R HA -0.098 4.242 4.340 -0.000 0.000 0.322 29 R C -0.503 175.628 176.300 -0.282 0.000 0.829 29 R CA -0.336 55.652 56.100 -0.187 0.000 1.704 29 R CB -1.802 28.423 30.300 -0.125 0.000 1.633 29 R HN -0.005 nan 8.270 nan 0.000 0.869 30 D N 0.644 120.886 120.400 -0.264 0.000 2.434 30 D HA -0.060 4.580 4.640 -0.000 0.000 0.228 30 D C 1.584 177.695 176.300 -0.316 0.000 0.995 30 D CA 1.994 55.795 54.000 -0.332 0.000 0.976 30 D CB 0.151 40.854 40.800 -0.162 0.000 0.867 30 D HN 0.628 nan 8.370 nan 0.000 0.519 31 G N -1.269 107.409 108.800 -0.204 0.000 3.088 31 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 31 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 31 G C 0.093 175.192 174.900 0.332 0.000 1.159 31 G CA -0.436 44.736 45.100 0.120 0.000 0.760 31 G HN 0.270 nan 8.290 nan 0.000 0.550 32 F N -1.291 118.620 119.950 -0.066 0.000 2.972 32 F HA -0.152 4.375 4.527 -0.000 0.000 0.298 32 F C 0.719 176.475 175.800 -0.073 0.000 0.841 32 F CA -0.651 57.304 58.000 -0.074 0.000 1.302 32 F CB -2.372 36.681 39.000 0.088 0.000 1.364 32 F HN 0.090 nan 8.300 nan 0.000 0.530 33 I N 1.051 121.547 120.570 -0.123 0.000 2.593 33 I HA 0.085 4.255 4.170 -0.000 0.000 0.304 33 I C 1.731 177.787 176.117 -0.101 0.000 1.176 33 I CA 0.820 62.075 61.300 -0.076 0.000 1.533 33 I CB -0.399 37.545 38.000 -0.093 0.000 1.492 33 I HN 0.467 nan 8.210 nan 0.000 0.704 34 G N 6.176 114.956 108.800 -0.033 0.000 2.707 34 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.192 34 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.192 34 G C 1.379 176.266 174.900 -0.023 0.000 1.471 34 G CA 0.258 45.346 45.100 -0.020 0.000 0.865 34 G HN 0.523 nan 8.290 nan 0.000 0.529 35 M N -0.174 119.433 119.600 0.012 0.000 2.106 35 M HA -0.078 4.402 4.480 -0.000 0.000 0.259 35 M C 2.290 178.594 176.300 0.006 0.000 1.068 35 M CA 1.948 57.261 55.300 0.021 0.000 1.100 35 M CB -0.980 31.640 32.600 0.034 0.000 1.351 35 M HN 0.331 nan 8.290 nan 0.000 0.404 36 E N 1.148 121.345 120.200 -0.005 0.000 2.147 36 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 36 E C 1.174 177.755 176.600 -0.031 0.000 1.005 36 E CA 1.644 58.036 56.400 -0.014 0.000 0.810 36 E CB 0.019 29.706 29.700 -0.021 0.000 0.736 36 E HN 0.502 nan 8.360 nan 0.000 0.460 37 D N -1.281 119.083 120.400 -0.059 0.000 2.407 37 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 37 D C 1.715 177.951 176.300 -0.106 0.000 1.083 37 D CA -0.073 53.871 54.000 -0.092 0.000 0.844 37 D CB 0.280 40.995 40.800 -0.143 0.000 0.967 37 D HN 0.235 nan 8.370 nan 0.000 0.506 38 L N 0.798 121.978 121.223 -0.071 0.000 2.027 38 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 38 L C 2.397 179.276 176.870 0.015 0.000 1.074 38 L CA 1.208 56.002 54.840 -0.076 0.000 0.745 38 L CB -0.289 41.784 42.059 0.024 0.000 0.898 38 L HN -0.066 nan 8.230 nan 0.000 0.433 39 K N 0.218 120.658 120.400 0.067 0.000 1.987 39 K HA -0.213 4.107 4.320 -0.000 0.000 0.216 39 K C 1.674 178.324 176.600 0.083 0.000 1.051 39 K CA 1.947 58.299 56.287 0.108 0.000 0.942 39 K CB -0.243 32.292 32.500 0.059 0.000 0.722 39 K HN 0.229 nan 8.250 nan 0.000 0.444 40 D N 0.123 120.531 120.400 0.013 0.000 2.309 40 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 40 D C 1.603 177.880 176.300 -0.038 0.000 0.968 40 D CA 0.919 54.913 54.000 -0.011 0.000 0.882 40 D CB 0.019 40.796 40.800 -0.038 0.000 0.918 40 D HN 0.095 nan 8.370 nan 0.000 0.503 41 M N -1.028 118.512 119.600 -0.099 0.000 2.501 41 M HA 0.098 4.578 4.480 -0.000 0.000 0.261 41 M C 0.856 177.090 176.300 -0.111 0.000 1.129 41 M CA 0.528 55.732 55.300 -0.161 0.000 1.126 41 M CB -0.198 32.231 32.600 -0.285 0.000 1.359 41 M HN -0.179 nan 8.290 nan 0.000 0.471 42 F N -0.308 119.637 119.950 -0.007 0.000 2.512 42 F HA 0.068 4.595 4.527 -0.000 0.000 0.296 42 F C 2.555 178.355 175.800 -0.001 0.000 1.110 42 F CA 1.021 59.022 58.000 0.002 0.000 1.446 42 F CB -0.982 38.022 39.000 0.007 0.000 1.092 42 F HN 0.301 nan 8.300 nan 0.000 0.554 43 S N -1.645 114.160 115.700 0.176 0.000 2.383 43 S HA -0.130 4.340 4.470 -0.000 0.000 0.227 43 S C 1.976 176.613 174.600 0.062 0.000 1.026 43 S CA 1.405 59.662 58.200 0.094 0.000 0.981 43 S CB -0.720 62.514 63.200 0.057 0.000 0.818 43 S HN 0.180 nan 8.310 nan 0.000 0.472 44 S N 1.227 116.955 115.700 0.046 0.000 2.562 44 S HA 0.344 4.814 4.470 -0.000 0.000 0.221 44 S C 1.424 176.048 174.600 0.041 0.000 0.975 44 S CA 0.154 58.370 58.200 0.026 0.000 0.918 44 S CB -0.304 62.896 63.200 0.001 0.000 0.772 44 S HN 0.400 nan 8.310 nan 0.000 0.531 45 L N -0.034 121.235 121.223 0.077 0.000 2.115 45 L HA 0.302 4.642 4.340 -0.000 0.000 0.200 45 L C 2.000 178.912 176.870 0.071 0.000 1.094 45 L CA 1.113 56.006 54.840 0.088 0.000 0.769 45 L CB -0.195 41.959 42.059 0.159 0.000 0.931 45 L HN 0.444 nan 8.230 nan 0.000 0.455 46 G N -1.308 107.537 108.800 0.076 0.000 4.511 46 G HA2 0.120 4.080 3.960 -0.000 0.000 0.220 46 G HA3 0.120 4.080 3.960 -0.000 0.000 0.220 46 G C -0.010 174.903 174.900 0.021 0.000 0.733 46 G CA -0.570 44.555 45.100 0.042 0.000 0.897 46 G HN 0.064 nan 8.290 nan 0.000 0.691 47 R N -0.224 120.285 120.500 0.014 0.000 2.680 47 R HA 0.557 4.897 4.340 -0.000 0.000 0.269 47 R C -0.820 175.444 176.300 -0.061 0.000 1.026 47 R CA -0.779 55.300 56.100 -0.036 0.000 0.889 47 R CB 2.407 32.663 30.300 -0.073 0.000 1.241 47 R HN 0.161 nan 8.270 nan 0.000 0.463 48 V N 0.564 120.440 119.914 -0.064 0.000 2.465 48 V HA 0.521 4.641 4.120 -0.000 0.000 0.279 48 V C -2.111 173.922 176.094 -0.102 0.000 1.045 48 V CA -1.462 60.805 62.300 -0.056 0.000 0.938 48 V CB 0.470 32.277 31.823 -0.026 0.000 0.986 48 V HN 0.660 nan 8.190 nan 0.000 0.467 49 P HA 0.654 nan 4.420 nan 0.000 0.304 49 P C -2.682 174.601 177.300 -0.028 0.000 1.365 49 P CA -1.777 61.265 63.100 -0.098 0.000 0.935 49 P CB 1.155 32.777 31.700 -0.130 0.000 1.091 50 P HA 0.079 nan 4.420 nan 0.000 0.278 50 P C 0.181 177.488 177.300 0.011 0.000 1.270 50 P CA 0.025 63.121 63.100 -0.007 0.000 0.800 50 P CB 0.571 32.264 31.700 -0.011 0.000 1.142 51 D N -0.753 119.655 120.400 0.014 0.000 2.256 51 D HA -0.081 4.559 4.640 -0.000 0.000 0.279 51 D C 1.182 177.496 176.300 0.023 0.000 1.209 51 D CA 0.979 54.992 54.000 0.022 0.000 0.946 51 D CB -0.891 39.919 40.800 0.018 0.000 0.914 51 D HN 0.499 nan 8.370 nan 0.000 0.278 52 D N 0.820 121.231 120.400 0.019 0.000 8.437 52 D HA -0.341 4.299 4.640 -0.000 0.000 0.206 52 D C 1.121 177.436 176.300 0.025 0.000 2.224 52 D CA 2.290 56.301 54.000 0.019 0.000 0.458 52 D CB -0.924 39.884 40.800 0.013 0.000 0.442 52 D HN 0.609 nan 8.370 nan 0.000 1.041 53 E N -0.042 120.175 120.200 0.029 0.000 2.042 53 E HA 0.034 4.384 4.350 -0.000 0.000 0.189 53 E C 2.445 179.079 176.600 0.058 0.000 0.974 53 E CA 0.415 56.839 56.400 0.039 0.000 0.806 53 E CB -0.329 29.392 29.700 0.035 0.000 0.769 53 E HN 0.238 nan 8.360 nan 0.000 0.451 54 L N 2.140 123.402 121.223 0.065 0.000 2.051 54 L HA -0.200 4.140 4.340 -0.000 0.000 0.214 54 L C 1.671 178.577 176.870 0.059 0.000 1.076 54 L CA 1.669 56.555 54.840 0.076 0.000 0.758 54 L CB -0.373 41.727 42.059 0.069 0.000 0.890 54 L HN 0.072 nan 8.230 nan 0.000 0.433 55 N N -1.345 117.382 118.700 0.045 0.000 2.322 55 N HA 0.175 4.915 4.740 -0.000 0.000 0.216 55 N C 0.574 176.104 175.510 0.034 0.000 1.144 55 N CA 0.732 53.805 53.050 0.038 0.000 0.830 55 N CB 0.409 38.914 38.487 0.030 0.000 1.034 55 N HN 0.422 nan 8.380 nan 0.000 0.484 56 A N -0.892 121.950 122.820 0.037 0.000 2.010 56 A HA 0.260 4.580 4.320 -0.000 0.000 0.193 56 A C 1.826 179.431 177.584 0.035 0.000 1.659 56 A CA -0.078 51.977 52.037 0.030 0.000 1.175 56 A CB -0.051 18.964 19.000 0.025 0.000 1.301 56 A HN 0.224 nan 8.150 nan 0.000 0.448 57 M N 0.366 119.995 119.600 0.048 0.000 2.080 57 M HA -0.118 4.362 4.480 -0.000 0.000 0.260 57 M C 1.888 178.218 176.300 0.050 0.000 1.068 57 M CA 1.759 57.093 55.300 0.057 0.000 1.109 57 M CB -0.502 32.152 32.600 0.089 0.000 1.342 57 M HN 0.433 nan 8.290 nan 0.000 0.405 58 L N -0.522 120.735 121.223 0.057 0.000 2.141 58 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 58 L C 1.560 178.456 176.870 0.044 0.000 1.094 58 L CA 1.087 55.963 54.840 0.060 0.000 0.763 58 L CB -0.621 41.478 42.059 0.066 0.000 0.908 58 L HN 0.220 nan 8.230 nan 0.000 0.437 59 K N 0.431 120.851 120.400 0.033 0.000 2.596 59 K HA 0.061 4.381 4.320 -0.000 0.000 0.211 59 K C 0.846 177.454 176.600 0.013 0.000 1.046 59 K CA -0.014 56.287 56.287 0.023 0.000 1.202 59 K CB 0.223 32.736 32.500 0.022 0.000 0.925 59 K HN 0.347 nan 8.250 nan 0.000 0.486 60 E N 0.214 120.420 120.200 0.009 0.000 2.435 60 E HA -0.057 4.293 4.350 -0.000 0.000 0.195 60 E C 0.645 177.238 176.600 -0.011 0.000 1.029 60 E CA 0.168 56.567 56.400 -0.002 0.000 0.865 60 E CB 0.308 30.003 29.700 -0.008 0.000 0.833 60 E HN 0.270 nan 8.360 nan 0.000 0.510 61 C N 0.237 119.534 119.300 -0.005 0.000 2.435 61 C HA 0.437 4.897 4.460 -0.000 0.000 0.333 61 C C -1.782 173.209 174.990 0.003 0.000 1.202 61 C CA -2.038 56.974 59.018 -0.009 0.000 1.830 61 C CB 1.604 29.343 27.740 -0.002 0.000 2.326 61 C HN -0.011 nan 8.230 nan 0.000 0.507 62 P HA 0.183 nan 4.420 nan 0.000 0.204 62 P C 1.331 178.636 177.300 0.008 0.000 1.215 62 P CA 1.734 64.835 63.100 0.002 0.000 0.908 62 P CB -0.083 31.614 31.700 -0.005 0.000 0.738 63 G N -0.683 108.120 108.800 0.004 0.000 2.622 63 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.206 63 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.206 63 G C 0.070 174.981 174.900 0.017 0.000 1.458 63 G CA 0.368 45.471 45.100 0.006 0.000 0.919 63 G HN 0.252 nan 8.290 nan 0.000 0.508 64 Q N -0.878 118.930 119.800 0.014 0.000 2.347 64 Q HA 0.385 4.725 4.340 -0.000 0.000 0.271 64 Q C -1.317 174.718 176.000 0.058 0.000 1.064 64 Q CA -0.964 54.863 55.803 0.040 0.000 0.800 64 Q CB 2.571 31.331 28.738 0.037 0.000 1.304 64 Q HN 0.197 nan 8.270 nan 0.000 0.438 65 L N 4.235 125.533 121.223 0.125 0.000 2.530 65 L HA 0.018 4.358 4.340 -0.000 0.000 0.247 65 L C -0.170 176.834 176.870 0.224 0.000 1.416 65 L CA 0.494 55.446 54.840 0.187 0.000 1.202 65 L CB -1.518 40.718 42.059 0.295 0.000 1.415 65 L HN 0.513 nan 8.230 nan 0.000 0.443 66 N N -0.332 118.397 118.700 0.048 0.000 2.328 66 N HA 0.034 4.774 4.740 -0.000 0.000 0.277 66 N C 0.843 176.209 175.510 -0.240 0.000 1.286 66 N CA -0.345 52.674 53.050 -0.051 0.000 0.949 66 N CB 0.023 38.439 38.487 -0.118 0.000 1.136 66 N HN 0.134 nan 8.380 nan 0.000 0.550 67 F N -0.370 119.311 119.950 -0.448 0.000 2.118 67 F HA 0.018 4.545 4.527 -0.000 0.000 0.293 67 F C 2.109 177.797 175.800 -0.187 0.000 1.102 67 F CA 1.223 58.898 58.000 -0.543 0.000 1.247 67 F CB -0.960 37.861 39.000 -0.300 0.000 1.017 67 F HN 0.453 nan 8.300 nan 0.000 0.475 68 T N 0.883 115.295 114.554 -0.237 0.000 2.624 68 T HA -0.289 4.061 4.350 -0.000 0.000 0.268 68 T C 2.150 176.695 174.700 -0.259 0.000 1.041 68 T CA 2.056 63.993 62.100 -0.273 0.000 1.159 68 T CB -0.964 67.837 68.868 -0.112 0.000 0.863 68 T HN 0.356 nan 8.240 nan 0.000 0.434 69 A N 0.539 123.257 122.820 -0.169 0.000 1.969 69 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 69 A C 1.992 179.491 177.584 -0.141 0.000 1.169 69 A CA 1.247 53.209 52.037 -0.126 0.000 0.635 69 A CB -0.932 18.026 19.000 -0.070 0.000 0.810 69 A HN 0.526 nan 8.150 nan 0.000 0.445 70 F N 0.486 120.232 119.950 -0.341 0.000 2.333 70 F HA -0.079 4.448 4.527 -0.000 0.000 0.300 70 F C 1.654 177.289 175.800 -0.276 0.000 1.083 70 F CA 1.224 59.031 58.000 -0.322 0.000 1.395 70 F CB -0.076 38.635 39.000 -0.480 0.000 1.056 70 F HN 0.144 nan 8.300 nan 0.000 0.529 71 L N -1.082 119.936 121.223 -0.342 0.000 2.209 71 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 71 L C 2.231 178.990 176.870 -0.185 0.000 1.094 71 L CA 1.271 55.934 54.840 -0.294 0.000 0.790 71 L CB -1.075 40.746 42.059 -0.397 0.000 0.932 71 L HN 0.028 nan 8.230 nan 0.000 0.447 72 T N 0.677 115.124 114.554 -0.178 0.000 2.788 72 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 72 T C 1.824 176.464 174.700 -0.099 0.000 1.044 72 T CA 1.287 63.318 62.100 -0.116 0.000 1.139 72 T CB -0.246 68.563 68.868 -0.098 0.000 0.867 72 T HN 0.156 nan 8.240 nan 0.000 0.454 73 L N -0.142 120.986 121.223 -0.159 0.000 2.291 73 L HA 0.243 4.583 4.340 -0.000 0.000 0.214 73 L C 1.856 178.696 176.870 -0.051 0.000 1.120 73 L CA 1.324 56.077 54.840 -0.144 0.000 0.799 73 L CB -0.487 41.428 42.059 -0.240 0.000 0.925 73 L HN 0.266 nan 8.230 nan 0.000 0.446 74 F N -1.083 118.700 119.950 -0.277 0.000 2.270 74 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 74 F C 2.235 177.947 175.800 -0.146 0.000 1.087 74 F CA 0.310 58.166 58.000 -0.240 0.000 1.365 74 F CB -0.168 38.632 39.000 -0.334 0.000 1.056 74 F HN 0.252 nan 8.300 nan 0.000 0.506 75 G N 0.362 109.188 108.800 0.042 0.000 2.484 75 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.215 75 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.215 75 G C 1.113 176.008 174.900 -0.007 0.000 1.219 75 G CA 0.679 45.771 45.100 -0.012 0.000 0.791 75 G HN 0.330 nan 8.290 nan 0.000 0.550 76 E N 0.294 120.491 120.200 -0.005 0.000 2.444 76 E HA -0.156 4.194 4.350 -0.000 0.000 0.205 76 E C 1.574 178.178 176.600 0.006 0.000 1.054 76 E CA 0.762 57.160 56.400 -0.004 0.000 0.873 76 E CB 0.068 29.763 29.700 -0.008 0.000 0.793 76 E HN 0.267 nan 8.360 nan 0.000 0.549 77 K N -0.384 120.027 120.400 0.018 0.000 2.402 77 K HA 0.131 4.451 4.320 -0.000 0.000 0.204 77 K C 0.624 177.214 176.600 -0.017 0.000 1.056 77 K CA 0.213 56.512 56.287 0.020 0.000 1.069 77 K CB 1.637 34.182 32.500 0.074 0.000 0.888 77 K HN -0.027 nan 8.250 nan 0.000 0.546 78 V N 0.850 120.739 119.914 -0.041 0.000 3.159 78 V HA 0.091 4.211 4.120 -0.000 0.000 0.333 78 V C 0.548 176.618 176.094 -0.040 0.000 1.424 78 V CA 0.031 62.292 62.300 -0.065 0.000 1.125 78 V CB 0.632 32.376 31.823 -0.132 0.000 1.075 78 V HN -0.011 nan 8.190 nan 0.000 0.482 79 S N 2.306 117.992 115.700 -0.024 0.000 3.612 79 S HA 0.285 4.755 4.470 -0.000 0.000 0.214 79 S C 1.385 175.981 174.600 -0.006 0.000 1.178 79 S CA 0.933 59.124 58.200 -0.015 0.000 1.121 79 S CB -0.463 62.731 63.200 -0.010 0.000 1.344 79 S HN 0.859 nan 8.310 nan 0.000 0.447 80 G N -0.031 108.766 108.800 -0.005 0.000 4.378 80 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.214 80 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.214 80 G C 0.325 175.231 174.900 0.010 0.000 0.740 80 G CA -0.516 44.588 45.100 0.007 0.000 0.826 80 G HN 0.390 nan 8.290 nan 0.000 0.549 81 T N 3.480 118.033 114.554 -0.002 0.000 4.396 81 T HA 0.135 4.485 4.350 -0.000 0.000 0.254 81 T C 0.091 174.793 174.700 0.004 0.000 0.810 81 T CA 0.332 62.431 62.100 -0.002 0.000 1.591 81 T CB -0.605 68.246 68.868 -0.029 0.000 1.304 81 T HN 0.252 nan 8.240 nan 0.000 0.650 82 D N 3.097 123.508 120.400 0.018 0.000 2.648 82 D HA 0.009 4.649 4.640 -0.000 0.000 0.229 82 D C -1.623 174.691 176.300 0.023 0.000 1.119 82 D CA -0.936 53.077 54.000 0.023 0.000 0.850 82 D CB 0.223 41.044 40.800 0.036 0.000 1.169 82 D HN 0.198 nan 8.370 nan 0.000 0.489 83 P HA -0.155 nan 4.420 nan 0.000 0.277 83 P C 0.846 178.160 177.300 0.023 0.000 1.237 83 P CA 0.347 63.457 63.100 0.016 0.000 0.819 83 P CB 0.633 32.342 31.700 0.016 0.000 0.841 84 E N 0.315 120.524 120.200 0.016 0.000 2.006 84 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 84 E C 1.319 177.937 176.600 0.030 0.000 0.993 84 E CA 1.399 57.808 56.400 0.014 0.000 0.808 84 E CB -0.319 29.380 29.700 -0.001 0.000 0.764 84 E HN 0.499 nan 8.360 nan 0.000 0.449 85 D N 0.546 120.963 120.400 0.029 0.000 2.219 85 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 85 D C 1.735 178.071 176.300 0.059 0.000 0.970 85 D CA 0.973 54.998 54.000 0.042 0.000 0.851 85 D CB -0.224 40.594 40.800 0.030 0.000 0.943 85 D HN 0.158 nan 8.370 nan 0.000 0.488 86 A N 0.329 123.181 122.820 0.053 0.000 2.019 86 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 86 A C 2.105 179.746 177.584 0.096 0.000 1.164 86 A CA 0.808 52.882 52.037 0.060 0.000 0.644 86 A CB -0.345 18.683 19.000 0.046 0.000 0.805 86 A HN 0.250 nan 8.150 nan 0.000 0.449 87 L N -1.477 119.812 121.223 0.111 0.000 2.357 87 L HA 0.183 4.523 4.340 -0.000 0.000 0.211 87 L C 2.290 179.311 176.870 0.251 0.000 1.075 87 L CA 0.864 55.818 54.840 0.189 0.000 0.830 87 L CB -0.200 41.947 42.059 0.146 0.000 0.996 87 L HN 0.205 nan 8.230 nan 0.000 0.467 88 R N -0.461 120.123 120.500 0.140 0.000 2.115 88 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 88 R C 1.788 178.224 176.300 0.227 0.000 1.100 88 R CA 1.171 57.360 56.100 0.149 0.000 0.980 88 R CB -0.375 29.975 30.300 0.084 0.000 0.875 88 R HN 0.387 nan 8.270 nan 0.000 0.445 89 N N 1.060 119.860 118.700 0.167 0.000 2.216 89 N HA -0.078 4.662 4.740 -0.000 0.000 0.183 89 N C 1.560 177.148 175.510 0.130 0.000 1.017 89 N CA 1.366 54.489 53.050 0.122 0.000 0.861 89 N CB -0.085 38.449 38.487 0.077 0.000 0.986 89 N HN 0.145 nan 8.380 nan 0.000 0.428 90 A N 0.532 123.463 122.820 0.185 0.000 1.870 90 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 90 A C 1.996 179.669 177.584 0.148 0.000 1.224 90 A CA 1.846 53.978 52.037 0.158 0.000 0.650 90 A CB -1.496 17.566 19.000 0.105 0.000 0.836 90 A HN 0.352 nan 8.150 nan 0.000 0.454 91 F N 0.855 120.773 119.950 -0.052 0.000 2.236 91 F HA -0.179 4.348 4.527 -0.000 0.000 0.302 91 F C 2.800 178.321 175.800 -0.465 0.000 1.073 91 F CA 1.421 59.258 58.000 -0.272 0.000 1.336 91 F CB -0.817 37.902 39.000 -0.468 0.000 1.040 91 F HN 0.138 nan 8.300 nan 0.000 0.507 92 S N -0.220 115.360 115.700 -0.199 0.000 2.383 92 S HA -0.181 4.289 4.470 -0.000 0.000 0.227 92 S C 2.045 176.612 174.600 -0.055 0.000 1.026 92 S CA 1.087 59.186 58.200 -0.169 0.000 0.981 92 S CB -0.336 62.858 63.200 -0.010 0.000 0.818 92 S HN 0.351 nan 8.310 nan 0.000 0.472 93 M N 0.245 119.820 119.600 -0.042 0.000 2.149 93 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 93 M C -0.226 175.876 176.300 -0.329 0.000 1.064 93 M CA 1.315 56.466 55.300 -0.248 0.000 1.102 93 M CB -0.332 31.983 32.600 -0.475 0.000 1.369 93 M HN 0.222 nan 8.290 nan 0.000 0.408 94 F N 0.043 119.939 119.950 -0.089 0.000 2.434 94 F HA 0.274 4.801 4.527 0.000 0.000 0.316 94 F C 0.518 176.378 175.800 0.100 0.000 1.222 94 F CA -0.738 57.267 58.000 0.010 0.000 1.207 94 F CB -0.330 38.568 39.000 -0.169 0.000 1.466 94 F HN 0.035 nan 8.300 nan 0.000 0.545 95 D N -0.518 120.023 120.400 0.235 0.000 1.948 95 D HA -0.094 4.546 4.640 -0.000 0.000 0.376 95 D C 0.679 177.076 176.300 0.162 0.000 1.209 95 D CA 0.402 54.542 54.000 0.234 0.000 1.207 95 D CB -0.018 40.910 40.800 0.213 0.000 1.980 95 D HN -0.054 nan 8.370 nan 0.000 0.471 96 E N 1.965 122.228 120.200 0.104 0.000 2.052 96 E HA -0.229 4.121 4.350 -0.000 0.000 0.203 96 E C 0.441 177.093 176.600 0.087 0.000 1.371 96 E CA 1.087 57.531 56.400 0.074 0.000 0.698 96 E CB -0.838 28.880 29.700 0.030 0.000 1.071 96 E HN 0.566 nan 8.360 nan 0.000 0.329 97 D N -1.676 118.800 120.400 0.127 0.000 2.463 97 D HA 0.049 4.689 4.640 -0.000 0.000 0.237 97 D C 1.474 177.848 176.300 0.123 0.000 1.013 97 D CA 1.441 55.514 54.000 0.122 0.000 0.910 97 D CB 0.635 41.531 40.800 0.159 0.000 1.080 97 D HN 0.327 nan 8.370 nan 0.000 0.498 98 G N 0.706 109.597 108.800 0.151 0.000 2.905 98 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.199 98 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.199 98 G C 0.693 175.684 174.900 0.151 0.000 1.370 98 G CA 0.260 45.439 45.100 0.131 0.000 0.966 98 G HN 0.418 nan 8.290 nan 0.000 0.522 99 Q N 0.108 120.016 119.800 0.179 0.000 2.785 99 Q HA 0.417 4.757 4.340 -0.000 0.000 0.311 99 Q C 1.374 177.464 176.000 0.150 0.000 1.199 99 Q CA 0.761 56.679 55.803 0.191 0.000 1.204 99 Q CB -0.075 28.842 28.738 0.299 0.000 2.328 99 Q HN 0.784 nan 8.270 nan 0.000 0.624 100 G N -0.250 108.539 108.800 -0.018 0.000 4.804 100 G HA2 0.508 4.468 3.960 -0.000 0.000 0.310 100 G HA3 0.508 4.468 3.960 -0.000 0.000 0.310 100 G C -1.101 173.316 174.900 -0.806 0.000 1.389 100 G CA -0.121 44.644 45.100 -0.558 0.000 1.106 100 G HN 0.190 nan 8.290 nan 0.000 0.595 101 F N -0.468 119.712 119.950 0.384 0.000 2.654 101 F HA 0.561 5.088 4.527 -0.000 0.000 0.308 101 F C -0.253 175.816 175.800 0.449 0.000 1.108 101 F CA -1.142 57.115 58.000 0.430 0.000 0.957 101 F CB 1.924 41.066 39.000 0.236 0.000 1.309 101 F HN -0.104 nan 8.300 nan 0.000 0.446 102 I N 2.817 123.831 120.570 0.740 0.000 2.474 102 I HA 0.438 4.608 4.170 -0.000 0.000 0.294 102 I C -2.632 173.754 176.117 0.447 0.000 1.005 102 I CA -2.220 59.390 61.300 0.517 0.000 1.113 102 I CB 2.379 40.607 38.000 0.380 0.000 1.289 102 I HN 0.197 nan 8.210 nan 0.000 0.436 103 P HA 0.148 nan 4.420 nan 0.000 0.277 103 P C 0.469 177.903 177.300 0.223 0.000 1.240 103 P CA -0.301 62.956 63.100 0.262 0.000 0.798 103 P CB 1.015 32.840 31.700 0.209 0.000 0.979 104 E N 1.354 121.686 120.200 0.220 0.000 2.035 104 E HA -0.295 4.055 4.350 -0.000 0.000 0.204 104 E C 1.031 177.775 176.600 0.241 0.000 1.025 104 E CA 1.859 58.424 56.400 0.276 0.000 0.835 104 E CB -0.216 29.686 29.700 0.336 0.000 0.764 104 E HN 0.473 nan 8.360 nan 0.000 0.457 105 D N -0.350 120.165 120.400 0.192 0.000 2.154 105 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 105 D C 1.606 178.023 176.300 0.194 0.000 1.003 105 D CA 1.328 55.419 54.000 0.152 0.000 0.849 105 D CB -0.765 40.100 40.800 0.109 0.000 0.942 105 D HN 0.375 nan 8.370 nan 0.000 0.446 106 Y N 0.469 120.795 120.300 0.043 0.000 2.194 106 Y HA -0.284 4.266 4.550 -0.000 0.000 0.239 106 Y C 2.482 178.366 175.900 -0.028 0.000 1.040 106 Y CA 0.400 58.510 58.100 0.016 0.000 1.036 106 Y CB -0.478 38.002 38.460 0.034 0.000 0.992 106 Y HN -0.099 nan 8.280 nan 0.000 0.486 107 L N 1.614 122.777 121.223 -0.099 0.000 2.251 107 L HA -0.413 3.927 4.340 -0.000 0.000 0.226 107 L C 2.273 179.020 176.870 -0.205 0.000 1.103 107 L CA 2.591 57.228 54.840 -0.338 0.000 0.827 107 L CB -1.021 40.783 42.059 -0.425 0.000 0.907 107 L HN 0.445 nan 8.230 nan 0.000 0.449 108 K N -1.178 119.225 120.400 0.006 0.000 1.991 108 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 108 K C 2.023 178.616 176.600 -0.012 0.000 1.049 108 K CA 1.769 58.101 56.287 0.074 0.000 0.932 108 K CB -0.415 32.163 32.500 0.129 0.000 0.717 108 K HN 0.493 nan 8.250 nan 0.000 0.441 109 D N 0.773 121.177 120.400 0.007 0.000 2.127 109 D HA -0.222 4.418 4.640 -0.000 0.000 0.190 109 D C 2.094 178.341 176.300 -0.087 0.000 1.000 109 D CA 1.258 55.257 54.000 -0.001 0.000 0.839 109 D CB -0.320 40.521 40.800 0.068 0.000 0.955 109 D HN 0.160 nan 8.370 nan 0.000 0.446 110 L N 0.223 121.335 121.223 -0.186 0.000 2.017 110 L HA -0.266 4.074 4.340 -0.000 0.000 0.234 110 L C 2.573 179.216 176.870 -0.377 0.000 1.097 110 L CA 1.795 56.423 54.840 -0.354 0.000 0.816 110 L CB -0.443 41.243 42.059 -0.621 0.000 0.914 110 L HN 0.162 nan 8.230 nan 0.000 0.444 111 L N -1.680 119.286 121.223 -0.429 0.000 2.395 111 L HA -0.085 4.255 4.340 -0.000 0.000 0.218 111 L C 2.230 178.899 176.870 -0.335 0.000 1.130 111 L CA 0.785 55.257 54.840 -0.612 0.000 0.826 111 L CB -0.348 41.247 42.059 -0.773 0.000 0.941 111 L HN 0.401 nan 8.230 nan 0.000 0.451 112 E N -0.396 119.726 120.200 -0.131 0.000 2.340 112 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 112 E C 1.485 178.086 176.600 0.002 0.000 0.961 112 E CA 0.188 56.591 56.400 0.005 0.000 0.905 112 E CB 0.496 30.215 29.700 0.031 0.000 0.884 112 E HN 0.410 nan 8.360 nan 0.000 0.491 113 N N -0.615 118.065 118.700 -0.033 0.000 2.564 113 N HA 0.138 4.878 4.740 -0.000 0.000 0.202 113 N C 0.320 175.815 175.510 -0.024 0.000 1.052 113 N CA 0.428 53.469 53.050 -0.015 0.000 0.872 113 N CB 0.402 38.885 38.487 -0.007 0.000 1.303 113 N HN 0.076 nan 8.380 nan 0.000 0.440 114 M N -0.073 119.495 119.600 -0.054 0.000 2.494 114 M HA 0.468 4.948 4.480 -0.000 0.000 0.300 114 M C 1.135 177.388 176.300 -0.078 0.000 1.189 114 M CA -0.250 55.020 55.300 -0.051 0.000 0.982 114 M CB 1.247 33.819 32.600 -0.047 0.000 1.534 114 M HN 0.263 nan 8.290 nan 0.000 0.488 115 G N 0.408 109.176 108.800 -0.053 0.000 2.598 115 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 115 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 115 G C -0.616 174.270 174.900 -0.023 0.000 1.302 115 G CA -0.279 44.787 45.100 -0.056 0.000 0.903 115 G HN 0.795 nan 8.290 nan 0.000 0.575 116 D N 2.766 123.162 120.400 -0.006 0.000 2.977 116 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 116 D C 0.838 177.188 176.300 0.083 0.000 1.206 116 D CA 0.215 54.239 54.000 0.039 0.000 0.902 116 D CB -0.980 39.855 40.800 0.057 0.000 1.131 116 D HN 0.449 nan 8.370 nan 0.000 0.447 117 N N 0.937 119.668 118.700 0.052 0.000 2.026 117 N HA -0.260 4.480 4.740 -0.000 0.000 0.394 117 N C -0.310 175.339 175.510 0.232 0.000 1.169 117 N CA 0.868 53.969 53.050 0.085 0.000 0.990 117 N CB -0.059 38.463 38.487 0.059 0.000 0.938 117 N HN 0.167 nan 8.380 nan 0.000 0.585 118 F N 1.208 121.142 119.950 -0.026 0.000 2.394 118 F HA 0.196 4.723 4.527 -0.000 0.000 0.340 118 F C 1.370 177.167 175.800 -0.006 0.000 1.105 118 F CA -1.259 56.733 58.000 -0.013 0.000 1.124 118 F CB 0.829 39.824 39.000 -0.009 0.000 1.145 118 F HN 0.383 nan 8.300 nan 0.000 0.505 119 S N 3.345 119.113 115.700 0.113 0.000 2.645 119 S HA 0.297 4.767 4.470 -0.000 0.000 0.266 119 S C 1.155 175.782 174.600 0.046 0.000 1.258 119 S CA -0.710 57.518 58.200 0.046 0.000 0.990 119 S CB 1.196 64.390 63.200 -0.011 0.000 0.967 119 S HN 0.652 nan 8.310 nan 0.000 0.556 120 K N 0.775 121.189 120.400 0.022 0.000 2.026 120 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 120 K C 2.067 178.672 176.600 0.009 0.000 1.048 120 K CA 1.933 58.227 56.287 0.012 0.000 0.929 120 K CB -0.403 32.093 32.500 -0.008 0.000 0.713 120 K HN 0.666 nan 8.250 nan 0.000 0.439 121 E N 0.924 121.120 120.200 -0.007 0.000 2.130 121 E HA -0.213 4.137 4.350 -0.000 0.000 0.196 121 E C 1.760 178.352 176.600 -0.013 0.000 0.998 121 E CA 1.597 57.990 56.400 -0.012 0.000 0.806 121 E CB -0.050 29.635 29.700 -0.025 0.000 0.738 121 E HN 0.398 nan 8.360 nan 0.000 0.459 122 E N -0.076 120.092 120.200 -0.052 0.000 2.122 122 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 122 E C 2.079 178.714 176.600 0.059 0.000 0.977 122 E CA 0.528 56.859 56.400 -0.115 0.000 0.820 122 E CB -0.041 29.398 29.700 -0.434 0.000 0.770 122 E HN 0.249 nan 8.360 nan 0.000 0.462 123 I N 1.529 122.196 120.570 0.161 0.000 2.361 123 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 123 I C 2.191 178.519 176.117 0.353 0.000 1.133 123 I CA 1.073 62.578 61.300 0.341 0.000 1.413 123 I CB -0.146 38.001 38.000 0.244 0.000 1.073 123 I HN 0.024 nan 8.210 nan 0.000 0.424 124 K N 0.809 121.309 120.400 0.165 0.000 1.968 124 K HA -0.121 4.199 4.320 -0.000 0.000 0.215 124 K C 1.869 178.634 176.600 0.276 0.000 1.040 124 K CA 1.487 57.858 56.287 0.140 0.000 0.959 124 K CB -0.416 32.113 32.500 0.048 0.000 0.740 124 K HN 0.175 nan 8.250 nan 0.000 0.443 125 N N 1.035 119.833 118.700 0.163 0.000 2.165 125 N HA -0.207 4.533 4.740 -0.000 0.000 0.198 125 N C 1.693 177.320 175.510 0.195 0.000 0.999 125 N CA 1.288 54.423 53.050 0.142 0.000 0.893 125 N CB -0.703 37.828 38.487 0.072 0.000 1.025 125 N HN -0.000 nan 8.380 nan 0.000 0.456 126 V N -0.659 119.417 119.914 0.269 0.000 2.982 126 V HA -0.177 3.943 4.120 -0.000 0.000 0.265 126 V C 1.327 177.454 176.094 0.055 0.000 1.122 126 V CA 1.166 63.598 62.300 0.219 0.000 1.143 126 V CB -0.592 31.413 31.823 0.304 0.000 0.726 126 V HN 0.393 nan 8.190 nan 0.000 0.507 127 W N -0.689 120.666 121.300 0.092 0.000 2.792 127 W HA 0.221 4.881 4.660 -0.000 0.000 0.262 127 W C 2.207 178.776 176.519 0.083 0.000 1.212 127 W CA -0.505 56.898 57.345 0.097 0.000 1.433 127 W CB -0.323 29.182 29.460 0.076 0.000 1.004 127 W HN 0.009 nan 8.180 nan 0.000 0.608 128 K N 0.517 121.075 120.400 0.265 0.000 2.032 128 K HA -0.213 4.107 4.320 -0.000 0.000 0.218 128 K C 0.932 177.599 176.600 0.111 0.000 1.054 128 K CA 2.113 58.498 56.287 0.162 0.000 0.941 128 K CB -0.381 32.192 32.500 0.122 0.000 0.720 128 K HN 0.048 nan 8.250 nan 0.000 0.449 129 D N -0.284 120.167 120.400 0.086 0.000 2.354 129 D HA 0.081 4.721 4.640 -0.000 0.000 0.209 129 D C 0.082 176.400 176.300 0.030 0.000 1.015 129 D CA 0.135 54.166 54.000 0.052 0.000 0.867 129 D CB -0.016 40.810 40.800 0.044 0.000 0.933 129 D HN 0.161 nan 8.370 nan 0.000 0.520 130 A N 2.047 124.878 122.820 0.018 0.000 2.580 130 A HA 0.082 4.402 4.320 -0.000 0.000 0.244 130 A C -1.738 175.833 177.584 -0.021 0.000 1.045 130 A CA -0.389 51.633 52.037 -0.025 0.000 0.761 130 A CB 0.021 18.907 19.000 -0.191 0.000 0.962 130 A HN -0.090 nan 8.150 nan 0.000 0.512 131 P HA 0.122 nan 4.420 nan 0.000 0.262 131 P C -0.762 176.519 177.300 -0.032 0.000 1.647 131 P CA 0.464 63.501 63.100 -0.106 0.000 0.865 131 P CB -0.310 31.235 31.700 -0.259 0.000 1.834 132 L N 0.606 121.857 121.223 0.048 0.000 2.449 132 L HA 0.226 4.566 4.340 -0.000 0.000 0.255 132 L C 0.713 177.650 176.870 0.111 0.000 1.167 132 L CA -0.153 54.757 54.840 0.117 0.000 1.090 132 L CB -0.041 42.066 42.059 0.080 0.000 1.385 132 L HN -0.090 nan 8.230 nan 0.000 0.411 133 K N 2.193 122.642 120.400 0.081 0.000 2.159 133 K HA 0.382 4.702 4.320 -0.000 0.000 0.266 133 K C -0.286 176.332 176.600 0.030 0.000 0.975 133 K CA -1.034 55.287 56.287 0.056 0.000 0.865 133 K CB 1.621 34.143 32.500 0.037 0.000 1.087 133 K HN 0.352 nan 8.250 nan 0.000 0.446 134 N N 1.487 120.205 118.700 0.031 0.000 5.004 134 N HA -0.154 4.586 4.740 -0.000 0.000 0.355 134 N C -0.919 174.609 175.510 0.031 0.000 1.431 134 N CA 0.479 53.534 53.050 0.008 0.000 2.808 134 N CB 0.233 38.694 38.487 -0.042 0.000 0.470 134 N HN 0.477 nan 8.380 nan 0.000 0.793 135 K N 2.390 122.813 120.400 0.039 0.000 3.000 135 K HA 0.132 4.452 4.320 -0.000 0.000 0.265 135 K C 0.413 177.066 176.600 0.088 0.000 1.260 135 K CA 0.389 56.727 56.287 0.085 0.000 1.209 135 K CB -0.360 32.194 32.500 0.090 0.000 1.484 135 K HN 0.433 nan 8.250 nan 0.000 0.283 136 Q N -0.699 119.142 119.800 0.069 0.000 3.252 136 Q HA 0.555 4.895 4.340 -0.000 0.000 0.324 136 Q C -1.246 174.942 176.000 0.315 0.000 0.963 136 Q CA -0.993 54.873 55.803 0.103 0.000 0.820 136 Q CB 1.768 30.397 28.738 -0.181 0.000 1.497 136 Q HN 0.212 nan 8.270 nan 0.000 0.484 137 F N 1.723 121.875 119.950 0.337 0.000 3.287 137 F HA 0.286 4.813 4.527 -0.000 0.000 0.379 137 F C -1.241 174.880 175.800 0.535 0.000 1.268 137 F CA -0.802 57.424 58.000 0.377 0.000 1.220 137 F CB 0.800 39.900 39.000 0.166 0.000 1.687 137 F HN 0.375 nan 8.300 nan 0.000 0.648 138 N N 5.131 123.844 118.700 0.021 0.000 2.380 138 N HA -0.127 4.613 4.740 -0.000 0.000 0.292 138 N C 0.966 175.926 175.510 -0.917 0.000 1.302 138 N CA 0.614 53.251 53.050 -0.689 0.000 1.007 138 N CB 0.019 38.250 38.487 -0.426 0.000 1.408 138 N HN 0.785 nan 8.380 nan 0.000 0.487 139 Y N 2.106 121.980 120.300 -0.709 0.000 2.274 139 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 139 Y C 1.072 176.569 175.900 -0.673 0.000 1.145 139 Y CA 0.847 58.604 58.100 -0.571 0.000 1.203 139 Y CB -0.500 37.999 38.460 0.067 0.000 0.984 139 Y HN 0.287 nan 8.280 nan 0.000 0.533 140 N N 1.307 119.461 118.700 -0.909 0.000 2.586 140 N HA -0.051 4.689 4.740 -0.000 0.000 0.206 140 N C 0.854 176.092 175.510 -0.453 0.000 1.377 140 N CA 0.569 53.254 53.050 -0.609 0.000 0.871 140 N CB 0.012 38.129 38.487 -0.616 0.000 1.107 140 N HN 0.642 nan 8.380 nan 0.000 0.462 141 K N -0.515 119.606 120.400 -0.465 0.000 2.585 141 K HA 0.271 4.591 4.320 -0.000 0.000 0.198 141 K C 1.520 177.959 176.600 -0.269 0.000 1.403 141 K CA -0.172 55.917 56.287 -0.330 0.000 1.021 141 K CB 0.284 32.596 32.500 -0.314 0.000 1.558 141 K HN -0.051 nan 8.250 nan 0.000 0.524 142 M N 1.395 120.814 119.600 -0.302 0.000 2.539 142 M HA -0.118 4.362 4.480 -0.000 0.000 0.261 142 M C 1.527 177.735 176.300 -0.153 0.000 1.069 142 M CA 0.891 56.104 55.300 -0.145 0.000 1.081 142 M CB 0.140 32.742 32.600 0.003 0.000 1.412 142 M HN -0.013 nan 8.290 nan 0.000 0.482 143 V N -0.631 119.112 119.914 -0.285 0.000 2.300 143 V HA -0.170 3.950 4.120 -0.000 0.000 0.241 143 V C 1.638 177.639 176.094 -0.155 0.000 1.034 143 V CA 1.506 63.660 62.300 -0.244 0.000 1.021 143 V CB -0.565 31.058 31.823 -0.333 0.000 0.662 143 V HN 0.303 nan 8.190 nan 0.000 0.458 144 D N 0.480 120.774 120.400 -0.177 0.000 2.221 144 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 144 D C 1.645 177.892 176.300 -0.088 0.000 0.982 144 D CA 1.316 55.241 54.000 -0.125 0.000 0.857 144 D CB -0.169 40.547 40.800 -0.139 0.000 0.934 144 D HN 0.428 nan 8.370 nan 0.000 0.475 145 I N 0.930 121.446 120.570 -0.091 0.000 3.749 145 I HA -0.054 4.116 4.170 -0.000 0.000 0.314 145 I C 2.173 178.271 176.117 -0.031 0.000 1.267 145 I CA 0.033 61.301 61.300 -0.052 0.000 1.169 145 I CB -0.057 37.913 38.000 -0.050 0.000 1.009 145 I HN -0.053 nan 8.210 nan 0.000 0.444 146 K N 1.663 122.037 120.400 -0.042 0.000 1.965 146 K HA -0.113 4.207 4.320 -0.000 0.000 0.214 146 K C 1.848 178.440 176.600 -0.015 0.000 1.046 146 K CA 1.974 58.249 56.287 -0.021 0.000 0.944 146 K CB -0.515 31.967 32.500 -0.031 0.000 0.726 146 K HN 0.260 nan 8.250 nan 0.000 0.441 147 G N 0.322 109.108 108.800 -0.023 0.000 2.688 147 G HA2 0.076 4.036 3.960 -0.000 0.000 0.214 147 G HA3 0.076 4.036 3.960 -0.000 0.000 0.214 147 G C -0.126 174.767 174.900 -0.011 0.000 1.211 147 G CA 0.340 45.428 45.100 -0.020 0.000 0.853 147 G HN 0.443 nan 8.290 nan 0.000 0.591 148 K N -2.639 117.751 120.400 -0.017 0.000 2.976 148 K HA 0.438 4.758 4.320 -0.000 0.000 0.326 148 K C -0.767 175.821 176.600 -0.020 0.000 1.180 148 K CA 0.142 56.421 56.287 -0.013 0.000 0.936 148 K CB 0.409 32.913 32.500 0.007 0.000 1.355 148 K HN 0.577 nan 8.250 nan 0.000 0.388 149 A N 2.726 125.531 122.820 -0.025 0.000 2.134 149 A HA 0.353 4.673 4.320 -0.000 0.000 0.169 149 A C -0.628 176.938 177.584 -0.029 0.000 1.465 149 A CA 0.408 52.427 52.037 -0.030 0.000 1.855 149 A CB 0.259 19.231 19.000 -0.046 0.000 1.812 149 A HN 0.604 nan 8.150 nan 0.000 0.866 150 E N -0.229 119.947 120.200 -0.041 0.000 2.429 150 E HA 0.371 4.721 4.350 -0.000 0.000 0.280 150 E C -1.705 174.872 176.600 -0.039 0.000 1.068 150 E CA -0.669 55.710 56.400 -0.035 0.000 0.837 150 E CB 1.171 30.851 29.700 -0.034 0.000 1.357 150 E HN 0.402 nan 8.360 nan 0.000 0.455 151 D N 0.000 120.384 120.400 -0.027 0.000 6.856 151 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 151 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 151 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683