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 1flc_1_F DATA FIRST_RESID 4 DATA SEQUENCE IDDLIIGVLF VAIVETGIGG YLLGSRKESG GGVTKESAEK GFEKIGNDIQ DATA SEQUENCE ILKSSINIAI EKLNDRISHD EQAIRDLTLE IENARSEALL GELGIIRALL DATA SEQUENCE VGNISIGLQE SLWELASEIT NRAGDLAVEV SPGCWIIDNN IcDQScQNFI DATA SEQUENCE FKFNETAPVP TI 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.830 176.117 -0.479 0.000 1.063 4 I CA 0.000 60.816 61.300 -0.808 0.000 1.566 4 I CB 0.000 37.627 38.000 -0.622 0.000 1.214 5 D N -0.334 119.829 120.400 -0.396 0.000 3.831 5 D HA 0.289 4.929 4.640 -0.000 0.000 0.327 5 D C -1.173 175.032 176.300 -0.159 0.000 1.505 5 D CA -0.042 53.819 54.000 -0.232 0.000 0.976 5 D CB -0.287 40.380 40.800 -0.223 0.000 1.421 5 D HN 0.662 nan 8.370 nan 0.000 0.624 6 D N -0.089 120.238 120.400 -0.121 0.000 2.289 6 D HA 0.006 4.646 4.640 -0.000 0.000 0.266 6 D C 1.484 177.735 176.300 -0.082 0.000 1.243 6 D CA -0.514 53.435 54.000 -0.085 0.000 1.019 6 D CB 0.411 41.172 40.800 -0.065 0.000 1.126 6 D HN 0.151 nan 8.370 nan 0.000 0.541 7 L N -0.633 120.555 121.223 -0.058 0.000 2.353 7 L HA 0.025 4.365 4.340 -0.000 0.000 0.220 7 L C 1.140 177.980 176.870 -0.049 0.000 1.133 7 L CA 1.173 55.984 54.840 -0.048 0.000 0.798 7 L CB -1.332 40.706 42.059 -0.035 0.000 0.922 7 L HN 0.406 nan 8.230 nan 0.000 0.445 8 I N -2.368 118.168 120.570 -0.058 0.000 2.468 8 I HA 0.451 4.621 4.170 -0.000 0.000 0.285 8 I C -0.172 175.900 176.117 -0.075 0.000 1.039 8 I CA -0.575 60.694 61.300 -0.052 0.000 1.074 8 I CB 1.629 39.606 38.000 -0.038 0.000 1.228 8 I HN -0.262 nan 8.210 nan 0.000 0.436 9 I N 3.906 124.431 120.570 -0.075 0.000 3.210 9 I HA 0.639 4.809 4.170 -0.000 0.000 0.316 9 I C 1.188 177.287 176.117 -0.030 0.000 1.067 9 I CA -0.697 60.540 61.300 -0.104 0.000 1.047 9 I CB 1.433 39.340 38.000 -0.154 0.000 1.352 9 I HN 0.776 nan 8.210 nan 0.000 0.565 10 G N 0.279 109.088 108.800 0.014 0.000 2.509 10 G HA2 0.299 4.259 3.960 -0.000 0.000 0.269 10 G HA3 0.299 4.259 3.960 -0.000 0.000 0.269 10 G C 0.354 175.294 174.900 0.067 0.000 1.416 10 G CA -0.391 44.714 45.100 0.008 0.000 1.052 10 G HN 0.382 nan 8.290 nan 0.000 0.542 11 V N 0.327 120.229 119.914 -0.019 0.000 3.636 11 V HA 0.103 4.223 4.120 -0.000 0.000 0.279 11 V C 1.850 177.993 176.094 0.083 0.000 1.263 11 V CA 0.324 62.632 62.300 0.013 0.000 1.182 11 V CB -0.472 31.278 31.823 -0.122 0.000 0.955 11 V HN 0.444 nan 8.190 nan 0.000 0.443 12 L N -1.107 120.186 121.223 0.117 0.000 2.253 12 L HA 0.296 4.636 4.340 -0.000 0.000 0.205 12 L C 0.862 177.616 176.870 -0.194 0.000 1.078 12 L CA 1.243 56.074 54.840 -0.016 0.000 0.805 12 L CB -0.149 41.860 42.059 -0.084 0.000 0.963 12 L HN 0.280 nan 8.230 nan 0.000 0.459 13 F N -1.210 118.753 119.950 0.020 0.000 2.525 13 F HA 0.535 5.062 4.527 -0.000 0.000 0.346 13 F C 0.189 175.996 175.800 0.011 0.000 1.072 13 F CA -1.316 56.693 58.000 0.014 0.000 1.033 13 F CB 0.981 39.981 39.000 0.001 0.000 1.324 13 F HN -0.371 nan 8.300 nan 0.000 0.491 14 V N 0.402 120.441 119.914 0.210 0.000 2.668 14 V HA 0.838 4.958 4.120 -0.000 0.000 0.304 14 V C -0.908 175.232 176.094 0.075 0.000 1.071 14 V CA -0.907 61.454 62.300 0.102 0.000 0.894 14 V CB 0.977 32.828 31.823 0.048 0.000 1.008 14 V HN 1.071 nan 8.190 nan 0.000 0.425 15 A N 7.040 129.886 122.820 0.044 0.000 2.450 15 A HA 0.695 5.015 4.320 -0.000 0.000 0.255 15 A C -0.140 177.450 177.584 0.009 0.000 1.096 15 A CA -0.070 51.980 52.037 0.021 0.000 0.778 15 A CB -0.108 18.896 19.000 0.007 0.000 1.031 15 A HN 0.998 nan 8.150 nan 0.000 0.494 16 I N 3.843 124.419 120.570 0.010 0.000 2.388 16 I HA 0.242 4.412 4.170 -0.000 0.000 0.281 16 I C -0.030 176.087 176.117 0.001 0.000 1.046 16 I CA -0.375 60.928 61.300 0.005 0.000 1.187 16 I CB 1.533 39.539 38.000 0.010 0.000 1.351 16 I HN 0.476 nan 8.210 nan 0.000 0.472 17 V N 4.059 123.972 119.914 -0.003 0.000 2.233 17 V HA 0.269 4.389 4.120 -0.000 0.000 0.261 17 V C 1.362 177.454 176.094 -0.003 0.000 1.076 17 V CA -0.590 61.708 62.300 -0.003 0.000 1.001 17 V CB 0.454 32.275 31.823 -0.004 0.000 1.206 17 V HN 0.804 nan 8.190 nan 0.000 0.468 18 E N 2.535 122.734 120.200 -0.002 0.000 2.433 18 E HA -0.372 3.977 4.350 -0.000 0.000 0.231 18 E C 1.100 177.699 176.600 -0.001 0.000 1.133 18 E CA 2.730 59.130 56.400 -0.001 0.000 0.922 18 E CB -1.160 28.540 29.700 -0.000 0.000 0.773 18 E HN 0.912 nan 8.360 nan 0.000 0.460 19 T N -3.264 111.290 114.554 -0.001 0.000 3.058 19 T HA 0.472 4.822 4.350 -0.000 0.000 0.278 19 T C 0.812 175.512 174.700 0.000 0.000 0.974 19 T CA -0.067 62.032 62.100 -0.000 0.000 0.893 19 T CB 0.692 69.560 68.868 -0.000 0.000 1.138 19 T HN 0.365 nan 8.240 nan 0.000 0.529 20 G N 1.863 110.663 108.800 -0.001 0.000 2.525 20 G HA2 0.590 4.549 3.960 -0.000 0.000 0.287 20 G HA3 0.590 4.549 3.960 -0.000 0.000 0.287 20 G C -0.053 174.848 174.900 0.002 0.000 1.350 20 G CA -1.063 44.038 45.100 0.000 0.000 1.039 20 G HN 0.302 nan 8.290 nan 0.000 0.513 21 I N -0.249 120.324 120.570 0.005 0.000 3.246 21 I HA 0.480 4.650 4.170 -0.000 0.000 0.280 21 I C 1.006 177.127 176.117 0.006 0.000 1.239 21 I CA -0.007 61.298 61.300 0.009 0.000 1.336 21 I CB 0.167 38.177 38.000 0.016 0.000 1.383 21 I HN 0.575 nan 8.210 nan 0.000 0.617 22 G N -0.176 108.630 108.800 0.010 0.000 2.719 22 G HA2 0.722 4.682 3.960 -0.000 0.000 0.298 22 G HA3 0.722 4.682 3.960 -0.000 0.000 0.298 22 G C -0.646 174.255 174.900 0.001 0.000 1.411 22 G CA -0.136 44.960 45.100 -0.006 0.000 0.991 22 G HN 1.175 nan 8.290 nan 0.000 0.509 23 G N -0.451 108.314 108.800 -0.060 0.000 2.270 23 G HA2 0.286 4.246 3.960 -0.000 0.000 0.268 23 G HA3 0.286 4.246 3.960 -0.000 0.000 0.268 23 G C -1.606 173.184 174.900 -0.185 0.000 1.312 23 G CA -0.911 44.133 45.100 -0.095 0.000 1.050 23 G HN 0.817 nan 8.290 nan 0.000 0.474 24 Y N 0.571 120.954 120.300 0.138 0.000 2.320 24 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 24 Y C 0.712 176.705 175.900 0.156 0.000 1.055 24 Y CA -0.255 57.893 58.100 0.080 0.000 1.143 24 Y CB 1.425 39.843 38.460 -0.070 0.000 1.193 24 Y HN 0.751 nan 8.280 nan 0.000 0.477 25 L N 0.805 122.170 121.223 0.237 0.000 2.720 25 L HA 0.570 4.910 4.340 -0.000 0.000 0.261 25 L C -1.931 175.011 176.870 0.120 0.000 1.046 25 L CA -1.228 53.717 54.840 0.176 0.000 0.886 25 L CB 0.660 42.790 42.059 0.119 0.000 1.493 25 L HN 0.169 nan 8.230 nan 0.000 0.407 26 L N 1.733 123.001 121.223 0.075 0.000 2.255 26 L HA 0.731 5.071 4.340 -0.000 0.000 0.289 26 L C 0.498 177.356 176.870 -0.019 0.000 1.046 26 L CA 0.102 54.948 54.840 0.010 0.000 0.816 26 L CB 0.471 42.503 42.059 -0.044 0.000 1.197 26 L HN 0.885 nan 8.230 nan 0.000 0.427 27 G N 2.433 111.222 108.800 -0.019 0.000 2.428 27 G HA2 0.479 4.439 3.960 -0.000 0.000 0.320 27 G HA3 0.479 4.439 3.960 -0.000 0.000 0.320 27 G C -0.240 174.630 174.900 -0.050 0.000 1.098 27 G CA -0.231 44.853 45.100 -0.026 0.000 0.984 27 G HN 0.620 nan 8.290 nan 0.000 0.444 28 S N 2.230 117.895 115.700 -0.059 0.000 2.537 28 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 28 S C -0.316 174.259 174.600 -0.042 0.000 1.092 28 S CA -0.976 57.184 58.200 -0.067 0.000 1.048 28 S CB 2.442 65.587 63.200 -0.092 0.000 1.053 28 S HN 0.928 nan 8.310 nan 0.000 0.501 29 R N 1.350 121.829 120.500 -0.034 0.000 2.561 29 R HA 0.382 4.722 4.340 -0.000 0.000 0.266 29 R C -1.533 174.756 176.300 -0.017 0.000 1.091 29 R CA -0.627 55.459 56.100 -0.024 0.000 0.927 29 R CB 1.404 31.689 30.300 -0.025 0.000 1.240 29 R HN 0.867 nan 8.270 nan 0.000 0.449 30 K N 1.934 122.327 120.400 -0.013 0.000 2.109 30 K HA 0.271 4.591 4.320 -0.000 0.000 0.243 30 K C 0.158 176.754 176.600 -0.007 0.000 1.006 30 K CA -0.142 56.141 56.287 -0.007 0.000 0.917 30 K CB 1.251 33.747 32.500 -0.006 0.000 1.081 30 K HN 0.528 nan 8.250 nan 0.000 0.468 31 E N -0.083 120.115 120.200 -0.004 0.000 2.216 31 E HA 0.009 4.359 4.350 -0.000 0.000 0.192 31 E C 0.331 176.928 176.600 -0.005 0.000 0.988 31 E CA 0.919 57.316 56.400 -0.005 0.000 0.834 31 E CB 0.205 29.904 29.700 -0.002 0.000 0.772 31 E HN 0.520 nan 8.360 nan 0.000 0.479 32 S N -0.081 115.616 115.700 -0.004 0.000 2.484 32 S HA 0.499 4.969 4.470 -0.000 0.000 0.242 32 S C -0.251 174.346 174.600 -0.005 0.000 1.158 32 S CA 0.039 58.236 58.200 -0.004 0.000 1.162 32 S CB -0.214 62.985 63.200 -0.002 0.000 0.850 32 S HN 0.199 nan 8.310 nan 0.000 0.477 33 G N -1.139 107.656 108.800 -0.007 0.000 2.682 33 G HA2 0.533 4.493 3.960 -0.000 0.000 0.300 33 G HA3 0.533 4.493 3.960 -0.000 0.000 0.300 33 G C 0.440 175.334 174.900 -0.010 0.000 1.391 33 G CA -0.299 44.797 45.100 -0.008 0.000 0.990 33 G HN 0.241 nan 8.290 nan 0.000 0.501 34 G N 0.112 108.906 108.800 -0.009 0.000 2.719 34 G HA2 0.383 4.343 3.960 -0.000 0.000 0.211 34 G HA3 0.383 4.343 3.960 -0.000 0.000 0.211 34 G C 0.910 175.803 174.900 -0.011 0.000 1.140 34 G CA 0.586 45.680 45.100 -0.010 0.000 0.790 34 G HN 1.011 nan 8.290 nan 0.000 0.529 35 G N 0.655 109.449 108.800 -0.010 0.000 2.372 35 G HA2 0.397 4.357 3.960 -0.000 0.000 0.286 35 G HA3 0.397 4.357 3.960 -0.000 0.000 0.286 35 G C -0.317 174.575 174.900 -0.013 0.000 1.153 35 G CA -0.215 44.878 45.100 -0.011 0.000 0.985 35 G HN 0.192 nan 8.290 nan 0.000 0.429 36 V N 3.603 123.508 119.914 -0.015 0.000 2.221 36 V HA 0.128 4.248 4.120 -0.000 0.000 0.258 36 V C 0.822 176.906 176.094 -0.017 0.000 1.179 36 V CA -0.740 61.549 62.300 -0.018 0.000 1.022 36 V CB -0.420 31.391 31.823 -0.020 0.000 1.228 36 V HN 0.664 nan 8.190 nan 0.000 0.487 37 T N 4.053 118.596 114.554 -0.018 0.000 2.908 37 T HA 0.170 4.520 4.350 -0.000 0.000 0.301 37 T C 0.083 174.773 174.700 -0.017 0.000 1.019 37 T CA 0.396 62.486 62.100 -0.017 0.000 1.152 37 T CB 0.435 69.291 68.868 -0.020 0.000 0.966 37 T HN 0.584 nan 8.240 nan 0.000 0.540 38 K N 2.288 122.683 120.400 -0.008 0.000 2.397 38 K HA 0.490 4.810 4.320 -0.000 0.000 0.253 38 K C -0.568 176.037 176.600 0.008 0.000 0.932 38 K CA -0.686 55.601 56.287 0.000 0.000 0.795 38 K CB 1.533 34.036 32.500 0.004 0.000 1.159 38 K HN 0.701 nan 8.250 nan 0.000 0.424 39 E N 2.128 122.339 120.200 0.017 0.000 2.378 39 E HA 0.147 4.497 4.350 -0.000 0.000 0.283 39 E C -1.734 174.899 176.600 0.055 0.000 0.979 39 E CA -0.502 55.915 56.400 0.028 0.000 0.795 39 E CB 2.027 31.736 29.700 0.015 0.000 1.221 39 E HN 0.451 nan 8.360 nan 0.000 0.428 40 S N 1.387 117.130 115.700 0.072 0.000 2.554 40 S HA 0.654 5.124 4.470 -0.000 0.000 0.278 40 S C -0.440 174.226 174.600 0.110 0.000 1.242 40 S CA 0.148 58.419 58.200 0.119 0.000 1.051 40 S CB 0.922 64.199 63.200 0.129 0.000 0.986 40 S HN 0.542 nan 8.310 nan 0.000 0.502 41 A N 4.302 127.218 122.820 0.159 0.000 3.056 41 A HA 0.349 4.669 4.320 -0.000 0.000 0.328 41 A C 0.972 178.677 177.584 0.202 0.000 1.233 41 A CA -0.532 51.600 52.037 0.159 0.000 0.965 41 A CB -0.182 18.917 19.000 0.165 0.000 1.123 41 A HN 0.923 nan 8.150 nan 0.000 0.502 42 E N 0.782 121.056 120.200 0.124 0.000 2.476 42 E HA -0.220 4.130 4.350 -0.000 0.000 0.206 42 E C 1.126 177.799 176.600 0.123 0.000 1.079 42 E CA 0.811 57.249 56.400 0.063 0.000 0.891 42 E CB 0.171 29.840 29.700 -0.052 0.000 0.821 42 E HN 0.602 nan 8.360 nan 0.000 0.572 43 K N -0.015 120.494 120.400 0.181 0.000 2.284 43 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 43 K C 2.030 178.757 176.600 0.210 0.000 1.048 43 K CA 0.710 57.106 56.287 0.181 0.000 0.987 43 K CB 0.275 32.915 32.500 0.233 0.000 0.800 43 K HN 0.176 nan 8.250 nan 0.000 0.486 44 G N 0.265 109.279 108.800 0.357 0.000 2.426 44 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.214 44 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.214 44 G C 1.327 176.366 174.900 0.231 0.000 1.156 44 G CA -0.048 45.275 45.100 0.372 0.000 0.802 44 G HN 0.215 nan 8.290 nan 0.000 0.534 45 F N 1.799 121.801 119.950 0.087 0.000 2.154 45 F HA -0.109 4.418 4.527 -0.000 0.000 0.301 45 F C 2.436 178.234 175.800 -0.004 0.000 1.087 45 F CA 1.845 59.865 58.000 0.034 0.000 1.274 45 F CB -0.262 38.784 39.000 0.076 0.000 1.009 45 F HN 0.258 nan 8.300 nan 0.000 0.485 46 E N -0.125 120.264 120.200 0.314 0.000 2.236 46 E HA -0.324 4.026 4.350 -0.000 0.000 0.205 46 E C 2.245 178.898 176.600 0.089 0.000 1.028 46 E CA 1.610 58.112 56.400 0.170 0.000 0.827 46 E CB -0.122 29.611 29.700 0.055 0.000 0.735 46 E HN 0.381 nan 8.360 nan 0.000 0.470 47 K N 0.201 120.617 120.400 0.026 0.000 2.017 47 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 47 K C 2.191 178.749 176.600 -0.069 0.000 1.035 47 K CA 0.798 57.067 56.287 -0.031 0.000 0.947 47 K CB -0.204 32.264 32.500 -0.053 0.000 0.749 47 K HN 0.018 nan 8.250 nan 0.000 0.443 48 I N 1.181 121.643 120.570 -0.180 0.000 2.103 48 I HA -0.341 3.829 4.170 -0.000 0.000 0.241 48 I C 2.481 178.449 176.117 -0.247 0.000 1.036 48 I CA 1.938 63.028 61.300 -0.349 0.000 1.300 48 I CB -1.014 36.508 38.000 -0.797 0.000 1.010 48 I HN 0.407 nan 8.210 nan 0.000 0.406 49 G N 0.484 109.189 108.800 -0.160 0.000 2.529 49 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.219 49 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.219 49 G C 1.361 176.325 174.900 0.107 0.000 1.177 49 G CA 1.657 46.855 45.100 0.164 0.000 0.773 49 G HN 0.542 nan 8.290 nan 0.000 0.573 50 N N 0.644 119.388 118.700 0.074 0.000 2.142 50 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 50 N C 1.687 177.205 175.510 0.015 0.000 1.023 50 N CA 1.787 54.863 53.050 0.043 0.000 0.852 50 N CB -0.233 38.271 38.487 0.028 0.000 0.998 50 N HN 0.185 nan 8.380 nan 0.000 0.424 51 D N 0.369 120.761 120.400 -0.014 0.000 2.144 51 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 51 D C 1.951 178.242 176.300 -0.014 0.000 0.984 51 D CA 0.671 54.657 54.000 -0.023 0.000 0.834 51 D CB -0.208 40.563 40.800 -0.049 0.000 0.955 51 D HN 0.414 nan 8.370 nan 0.000 0.465 52 I N 1.027 121.588 120.570 -0.015 0.000 2.208 52 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 52 I C 2.412 178.546 176.117 0.029 0.000 1.097 52 I CA 1.114 62.421 61.300 0.012 0.000 1.363 52 I CB -0.174 37.849 38.000 0.038 0.000 1.051 52 I HN 0.063 nan 8.210 nan 0.000 0.413 53 Q N 0.534 120.356 119.800 0.035 0.000 1.993 53 Q HA -0.195 4.145 4.340 -0.000 0.000 0.202 53 Q C 2.327 178.340 176.000 0.022 0.000 0.984 53 Q CA 1.631 57.455 55.803 0.035 0.000 0.837 53 Q CB -0.543 28.218 28.738 0.038 0.000 0.902 53 Q HN 0.481 nan 8.270 nan 0.000 0.423 54 I N 0.999 121.578 120.570 0.014 0.000 2.143 54 I HA -0.351 3.819 4.170 -0.000 0.000 0.245 54 I C 2.423 178.544 176.117 0.007 0.000 1.068 54 I CA 1.263 62.568 61.300 0.008 0.000 1.326 54 I CB -0.436 37.565 38.000 0.002 0.000 1.028 54 I HN 0.141 nan 8.210 nan 0.000 0.412 55 L N -0.165 121.062 121.223 0.007 0.000 1.976 55 L HA -0.261 4.079 4.340 -0.000 0.000 0.209 55 L C 2.558 179.434 176.870 0.011 0.000 1.071 55 L CA 1.653 56.497 54.840 0.007 0.000 0.746 55 L CB -0.668 41.395 42.059 0.007 0.000 0.890 55 L HN 0.148 nan 8.230 nan 0.000 0.432 56 K N -0.201 120.210 120.400 0.018 0.000 2.160 56 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 56 K C 2.378 178.987 176.600 0.016 0.000 1.047 56 K CA 1.548 57.847 56.287 0.020 0.000 0.930 56 K CB -0.187 32.330 32.500 0.028 0.000 0.720 56 K HN 0.257 nan 8.250 nan 0.000 0.450 57 S N 0.240 115.948 115.700 0.014 0.000 2.359 57 S HA -0.234 4.236 4.470 -0.000 0.000 0.224 57 S C 2.097 176.702 174.600 0.008 0.000 1.035 57 S CA 2.086 60.293 58.200 0.011 0.000 1.018 57 S CB -0.579 62.627 63.200 0.010 0.000 0.876 57 S HN 0.405 nan 8.310 nan 0.000 0.448 58 S N 2.294 117.997 115.700 0.006 0.000 2.372 58 S HA -0.160 4.310 4.470 -0.000 0.000 0.227 58 S C 2.011 176.613 174.600 0.004 0.000 1.044 58 S CA 1.745 59.947 58.200 0.004 0.000 1.050 58 S CB -1.034 62.166 63.200 0.001 0.000 0.901 58 S HN 0.626 nan 8.310 nan 0.000 0.447 59 I N 2.686 123.259 120.570 0.006 0.000 2.074 59 I HA -0.276 3.894 4.170 -0.000 0.000 0.238 59 I C 2.345 178.465 176.117 0.005 0.000 1.037 59 I CA 1.968 63.271 61.300 0.006 0.000 1.301 59 I CB -2.335 35.669 38.000 0.008 0.000 1.016 59 I HN 0.348 nan 8.210 nan 0.000 0.400 60 N N 1.327 120.031 118.700 0.007 0.000 2.073 60 N HA -0.229 4.511 4.740 -0.000 0.000 0.199 60 N C 1.721 177.234 175.510 0.005 0.000 1.023 60 N CA 1.768 54.822 53.050 0.006 0.000 0.880 60 N CB -0.705 37.786 38.487 0.007 0.000 1.052 60 N HN 0.304 nan 8.380 nan 0.000 0.449 61 I N 1.409 121.981 120.570 0.004 0.000 2.039 61 I HA -0.264 3.906 4.170 -0.000 0.000 0.233 61 I C 2.436 178.555 176.117 0.002 0.000 1.040 61 I CA 1.540 62.842 61.300 0.003 0.000 1.308 61 I CB -1.189 36.812 38.000 0.002 0.000 1.035 61 I HN 0.153 nan 8.210 nan 0.000 0.392 62 A N 0.185 123.007 122.820 0.002 0.000 1.958 62 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 62 A C 2.386 179.971 177.584 0.002 0.000 1.178 62 A CA 2.201 54.239 52.037 0.001 0.000 0.642 62 A CB -1.140 17.860 19.000 0.000 0.000 0.816 62 A HN 0.499 nan 8.150 nan 0.000 0.453 63 I N -0.742 119.830 120.570 0.003 0.000 2.202 63 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 63 I C 2.652 178.771 176.117 0.003 0.000 1.091 63 I CA 1.503 62.804 61.300 0.003 0.000 1.368 63 I CB -0.447 37.555 38.000 0.004 0.000 1.058 63 I HN 0.477 nan 8.210 nan 0.000 0.410 64 E N 2.161 122.363 120.200 0.003 0.000 2.097 64 E HA -0.324 4.026 4.350 -0.000 0.000 0.196 64 E C 2.004 178.606 176.600 0.003 0.000 1.000 64 E CA 1.787 58.189 56.400 0.003 0.000 0.804 64 E CB -0.175 29.527 29.700 0.004 0.000 0.740 64 E HN 0.186 nan 8.360 nan 0.000 0.454 65 K N 0.515 120.916 120.400 0.003 0.000 2.286 65 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 65 K C 0.535 177.137 176.600 0.003 0.000 1.045 65 K CA 0.346 56.634 56.287 0.002 0.000 0.935 65 K CB -0.532 31.969 32.500 0.001 0.000 0.737 65 K HN 0.091 nan 8.250 nan 0.000 0.460 66 L N 3.292 124.517 121.223 0.003 0.000 2.505 66 L HA -0.004 4.336 4.340 -0.000 0.000 0.275 66 L C -0.316 176.556 176.870 0.004 0.000 1.264 66 L CA 0.341 55.183 54.840 0.003 0.000 1.148 66 L CB -0.999 41.062 42.059 0.003 0.000 1.377 66 L HN 0.245 nan 8.230 nan 0.000 0.442 67 N N 1.893 120.596 118.700 0.005 0.000 2.944 67 N HA -0.096 4.644 4.740 -0.000 0.000 0.288 67 N C -0.646 174.869 175.510 0.009 0.000 1.334 67 N CA -0.108 52.946 53.050 0.007 0.000 1.063 67 N CB -1.007 37.484 38.487 0.007 0.000 1.386 67 N HN 0.487 nan 8.380 nan 0.000 0.552 68 D N 0.307 120.712 120.400 0.008 0.000 4.066 68 D HA -0.197 4.443 4.640 -0.000 0.000 0.224 68 D C -0.277 176.030 176.300 0.011 0.000 1.024 68 D CA 0.300 54.305 54.000 0.009 0.000 1.202 68 D CB 0.007 40.813 40.800 0.010 0.000 0.747 68 D HN 0.481 nan 8.370 nan 0.000 0.377 69 R N 1.232 121.737 120.500 0.009 0.000 2.788 69 R HA 0.185 4.525 4.340 -0.000 0.000 0.264 69 R C 0.565 176.871 176.300 0.011 0.000 1.267 69 R CA -0.526 55.579 56.100 0.009 0.000 1.213 69 R CB 0.227 30.531 30.300 0.006 0.000 1.256 69 R HN 0.427 nan 8.270 nan 0.000 0.556 70 I N 2.507 123.085 120.570 0.013 0.000 2.342 70 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 70 I C 0.342 176.474 176.117 0.024 0.000 1.010 70 I CA -0.464 60.844 61.300 0.012 0.000 1.308 70 I CB 1.404 39.408 38.000 0.005 0.000 1.400 70 I HN 0.128 nan 8.210 nan 0.000 0.488 71 S N 7.146 122.860 115.700 0.023 0.000 2.572 71 S HA 0.143 4.613 4.470 -0.000 0.000 0.279 71 S C -0.067 174.568 174.600 0.057 0.000 1.341 71 S CA -0.404 57.821 58.200 0.042 0.000 1.043 71 S CB 0.799 64.017 63.200 0.029 0.000 0.887 71 S HN 0.611 nan 8.310 nan 0.000 0.516 72 H N 1.691 120.761 119.070 -0.000 0.000 2.519 72 H HA 0.364 4.920 4.556 -0.000 0.000 0.316 72 H C -1.139 174.188 175.328 -0.000 0.000 1.065 72 H CA -0.451 55.596 56.048 -0.000 0.000 1.264 72 H CB 0.568 30.330 29.762 -0.000 0.000 1.413 72 H HN 0.643 nan 8.280 nan 0.000 0.465 73 D N 3.390 123.734 120.400 -0.093 0.000 2.228 73 D HA 0.202 4.842 4.640 -0.000 0.000 0.247 73 D C -0.085 176.245 176.300 0.050 0.000 0.995 73 D CA -0.416 53.595 54.000 0.019 0.000 0.903 73 D CB 1.850 42.627 40.800 -0.038 0.000 1.205 73 D HN 0.579 nan 8.370 nan 0.000 0.459 74 E N 1.303 121.552 120.200 0.081 0.000 3.935 74 E HA 0.040 4.390 4.350 -0.000 0.000 0.226 74 E C -0.732 175.889 176.600 0.036 0.000 1.220 74 E CA -0.213 56.230 56.400 0.072 0.000 1.226 74 E CB 1.209 30.966 29.700 0.095 0.000 1.237 74 E HN 0.344 nan 8.360 nan 0.000 0.417 75 Q N 0.790 120.600 119.800 0.017 0.000 2.441 75 Q HA 0.369 4.709 4.340 -0.000 0.000 0.234 75 Q C 0.541 176.544 176.000 0.006 0.000 1.078 75 Q CA -0.157 55.652 55.803 0.009 0.000 0.907 75 Q CB 0.844 29.582 28.738 0.001 0.000 1.269 75 Q HN 0.436 nan 8.270 nan 0.000 0.502 76 A N 4.212 127.037 122.820 0.009 0.000 1.997 76 A HA 0.109 4.429 4.320 -0.000 0.000 0.212 76 A C 0.589 178.176 177.584 0.004 0.000 1.178 76 A CA 0.036 52.077 52.037 0.007 0.000 0.698 76 A CB 0.091 19.096 19.000 0.009 0.000 0.842 76 A HN 0.690 nan 8.150 nan 0.000 0.458 77 I N -0.635 119.938 120.570 0.005 0.000 2.948 77 I HA 0.065 4.235 4.170 -0.000 0.000 0.290 77 I C 1.497 177.615 176.117 0.002 0.000 1.226 77 I CA 0.398 61.700 61.300 0.003 0.000 1.413 77 I CB 0.256 38.259 38.000 0.004 0.000 1.352 77 I HN 0.103 nan 8.210 nan 0.000 0.597 78 R N 1.081 121.581 120.500 0.001 0.000 2.290 78 R HA 0.103 4.443 4.340 -0.000 0.000 0.197 78 R C -0.133 176.167 176.300 -0.000 0.000 0.913 78 R CA -0.102 55.998 56.100 0.000 0.000 1.040 78 R CB 0.093 30.393 30.300 -0.000 0.000 0.992 78 R HN 0.685 nan 8.270 nan 0.000 0.500 79 D N 1.162 121.562 120.400 0.000 0.000 2.548 79 D HA -0.090 4.550 4.640 -0.000 0.000 0.231 79 D C -0.088 176.212 176.300 -0.000 0.000 1.142 79 D CA 0.559 54.559 54.000 0.000 0.000 0.866 79 D CB 0.713 41.514 40.800 0.001 0.000 1.190 79 D HN -0.126 nan 8.370 nan 0.000 0.469 80 L N 1.904 123.127 121.223 -0.001 0.000 2.439 80 L HA 0.077 4.417 4.340 -0.000 0.000 0.269 80 L C 1.646 178.516 176.870 -0.001 0.000 1.179 80 L CA 0.656 55.495 54.840 -0.001 0.000 0.828 80 L CB 0.565 42.623 42.059 -0.001 0.000 1.106 80 L HN 0.534 nan 8.230 nan 0.000 0.467 81 T N -1.589 112.964 114.554 -0.001 0.000 3.209 81 T HA 0.186 4.536 4.350 -0.000 0.000 0.295 81 T C 1.423 176.122 174.700 -0.001 0.000 0.977 81 T CA -0.267 61.833 62.100 -0.001 0.000 0.922 81 T CB -0.157 68.710 68.868 -0.001 0.000 1.152 81 T HN 0.256 nan 8.240 nan 0.000 0.527 82 L N 1.533 122.755 121.223 -0.002 0.000 2.021 82 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 82 L C 2.346 179.215 176.870 -0.001 0.000 1.074 82 L CA 1.810 56.648 54.840 -0.002 0.000 0.760 82 L CB -1.350 40.708 42.059 -0.002 0.000 0.889 82 L HN 0.211 nan 8.230 nan 0.000 0.433 83 E N 0.179 120.379 120.200 -0.001 0.000 2.209 83 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 83 E C 2.193 178.793 176.600 -0.000 0.000 0.993 83 E CA 1.263 57.663 56.400 -0.000 0.000 0.819 83 E CB -0.365 29.334 29.700 -0.000 0.000 0.745 83 E HN 0.527 nan 8.360 nan 0.000 0.477 84 I N 0.039 120.609 120.570 -0.000 0.000 2.364 84 I HA -0.127 4.043 4.170 -0.000 0.000 0.241 84 I C 2.478 178.595 176.117 -0.000 0.000 1.082 84 I CA 0.794 62.094 61.300 0.000 0.000 1.401 84 I CB -0.238 37.762 38.000 0.001 0.000 1.126 84 I HN 0.077 nan 8.210 nan 0.000 0.429 85 E N 1.804 122.003 120.200 -0.001 0.000 2.086 85 E HA -0.317 4.033 4.350 -0.000 0.000 0.200 85 E C 2.023 178.622 176.600 -0.002 0.000 1.012 85 E CA 2.016 58.414 56.400 -0.002 0.000 0.812 85 E CB -0.189 29.509 29.700 -0.004 0.000 0.743 85 E HN 0.344 nan 8.360 nan 0.000 0.453 86 N N 0.340 119.039 118.700 -0.002 0.000 2.018 86 N HA -0.243 4.497 4.740 -0.000 0.000 0.196 86 N C 1.827 177.337 175.510 -0.001 0.000 1.043 86 N CA 2.117 55.166 53.050 -0.001 0.000 0.856 86 N CB -0.464 38.022 38.487 -0.001 0.000 1.042 86 N HN 0.265 nan 8.380 nan 0.000 0.423 87 A N 1.097 123.917 122.820 -0.000 0.000 1.978 87 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 87 A C 2.393 179.978 177.584 0.000 0.000 1.170 87 A CA 1.303 53.340 52.037 0.000 0.000 0.636 87 A CB -0.609 18.391 19.000 0.000 0.000 0.810 87 A HN 0.443 nan 8.150 nan 0.000 0.448 88 R N -0.662 119.838 120.500 0.000 0.000 2.090 88 R HA -0.090 4.250 4.340 -0.000 0.000 0.228 88 R C 2.664 178.964 176.300 0.000 0.000 1.110 88 R CA 1.456 57.556 56.100 0.001 0.000 0.973 88 R CB -0.209 30.091 30.300 0.001 0.000 0.869 88 R HN 0.623 nan 8.270 nan 0.000 0.440 89 S N 0.306 116.006 115.700 -0.001 0.000 2.355 89 S HA -0.158 4.312 4.470 -0.000 0.000 0.222 89 S C 1.768 176.367 174.600 -0.001 0.000 1.031 89 S CA 1.272 59.471 58.200 -0.001 0.000 0.993 89 S CB -0.114 63.086 63.200 -0.002 0.000 0.859 89 S HN 0.356 nan 8.310 nan 0.000 0.453 90 E N 0.482 120.682 120.200 -0.000 0.000 2.130 90 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 90 E C 2.211 178.811 176.600 -0.000 0.000 0.998 90 E CA 1.142 57.542 56.400 -0.000 0.000 0.806 90 E CB -0.356 29.344 29.700 -0.000 0.000 0.738 90 E HN 0.700 nan 8.360 nan 0.000 0.459 91 A N 1.162 123.982 122.820 0.000 0.000 1.840 91 A HA -0.140 4.180 4.320 -0.000 0.000 0.214 91 A C 2.150 179.734 177.584 0.000 0.000 1.198 91 A CA 0.799 52.837 52.037 0.000 0.000 0.608 91 A CB -0.775 18.226 19.000 0.001 0.000 0.839 91 A HN 0.332 nan 8.150 nan 0.000 0.443 92 L N -0.282 120.942 121.223 0.001 0.000 2.129 92 L HA -0.185 4.155 4.340 -0.000 0.000 0.212 92 L C 2.380 179.250 176.870 0.000 0.000 1.087 92 L CA 1.590 56.431 54.840 0.001 0.000 0.757 92 L CB -0.508 41.551 42.059 0.001 0.000 0.896 92 L HN 0.459 nan 8.230 nan 0.000 0.434 93 L N -0.764 120.459 121.223 0.000 0.000 1.994 93 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 93 L C 2.634 179.504 176.870 -0.000 0.000 1.071 93 L CA 1.437 56.277 54.840 -0.000 0.000 0.745 93 L CB -1.106 40.953 42.059 -0.000 0.000 0.892 93 L HN 0.333 nan 8.230 nan 0.000 0.431 94 G N -0.323 108.477 108.800 -0.000 0.000 2.491 94 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.218 94 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.218 94 G C 1.324 176.224 174.900 -0.001 0.000 1.180 94 G CA 0.862 45.961 45.100 -0.001 0.000 0.774 94 G HN 0.455 nan 8.290 nan 0.000 0.562 95 E N 0.372 120.572 120.200 -0.000 0.000 2.070 95 E HA -0.144 4.206 4.350 -0.000 0.000 0.197 95 E C 2.626 179.226 176.600 -0.001 0.000 1.004 95 E CA 0.900 57.300 56.400 -0.001 0.000 0.805 95 E CB -0.355 29.345 29.700 0.000 0.000 0.744 95 E HN 0.429 nan 8.360 nan 0.000 0.451 96 L N 0.734 121.956 121.223 -0.000 0.000 2.042 96 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 96 L C 2.686 179.556 176.870 -0.000 0.000 1.076 96 L CA 1.305 56.145 54.840 -0.000 0.000 0.749 96 L CB -1.003 41.056 42.059 0.000 0.000 0.893 96 L HN 0.246 nan 8.230 nan 0.000 0.432 97 G N 0.531 109.331 108.800 -0.001 0.000 2.514 97 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 97 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 97 G C 1.418 176.317 174.900 -0.002 0.000 1.198 97 G CA 0.979 46.078 45.100 -0.001 0.000 0.780 97 G HN 0.140 nan 8.290 nan 0.000 0.565 98 I N 1.715 122.284 120.570 -0.002 0.000 2.091 98 I HA -0.165 4.005 4.170 -0.000 0.000 0.239 98 I C 2.587 178.702 176.117 -0.004 0.000 1.061 98 I CA 0.327 61.624 61.300 -0.004 0.000 1.317 98 I CB -0.679 37.319 38.000 -0.004 0.000 1.031 98 I HN 0.312 nan 8.210 nan 0.000 0.401 99 I N 0.804 121.372 120.570 -0.003 0.000 2.657 99 I HA -0.253 3.917 4.170 -0.000 0.000 0.261 99 I C 2.357 178.472 176.117 -0.002 0.000 1.212 99 I CA 1.549 62.847 61.300 -0.003 0.000 1.453 99 I CB -0.818 37.181 38.000 -0.002 0.000 1.092 99 I HN 0.371 nan 8.210 nan 0.000 0.452 100 R N 1.440 121.939 120.500 -0.002 0.000 2.055 100 R HA -0.069 4.271 4.340 -0.000 0.000 0.228 100 R C 2.370 178.669 176.300 -0.002 0.000 1.143 100 R CA 1.589 57.688 56.100 -0.001 0.000 0.945 100 R CB -0.441 29.859 30.300 -0.000 0.000 0.841 100 R HN 0.396 nan 8.270 nan 0.000 0.429 101 A N 2.057 124.875 122.820 -0.003 0.000 1.917 101 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 101 A C 2.341 179.921 177.584 -0.006 0.000 1.182 101 A CA 1.444 53.479 52.037 -0.004 0.000 0.633 101 A CB -0.746 18.250 19.000 -0.005 0.000 0.819 101 A HN 0.388 nan 8.150 nan 0.000 0.448 102 L N -0.963 120.256 121.223 -0.007 0.000 2.043 102 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 102 L C 2.616 179.481 176.870 -0.008 0.000 1.075 102 L CA 1.662 56.497 54.840 -0.008 0.000 0.752 102 L CB -0.785 41.270 42.059 -0.008 0.000 0.891 102 L HN 0.450 nan 8.230 nan 0.000 0.432 103 L N -1.471 119.750 121.223 -0.005 0.000 2.023 103 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 103 L C 2.567 179.435 176.870 -0.003 0.000 1.073 103 L CA 0.662 55.500 54.840 -0.003 0.000 0.745 103 L CB -0.756 41.303 42.059 -0.000 0.000 0.900 103 L HN -0.044 nan 8.230 nan 0.000 0.435 104 V N 0.650 120.563 119.914 -0.001 0.000 2.282 104 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 104 V C 2.618 178.710 176.094 -0.003 0.000 1.057 104 V CA 2.308 64.608 62.300 0.000 0.000 1.032 104 V CB -1.236 30.587 31.823 0.001 0.000 0.645 104 V HN 0.612 nan 8.190 nan 0.000 0.447 105 G N -0.567 108.228 108.800 -0.008 0.000 2.446 105 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.217 105 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.217 105 G C 1.417 176.307 174.900 -0.017 0.000 1.168 105 G CA 1.283 46.375 45.100 -0.014 0.000 0.771 105 G HN 0.571 nan 8.290 nan 0.000 0.551 106 N N 0.338 119.028 118.700 -0.016 0.000 2.069 106 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 106 N C 2.103 177.604 175.510 -0.015 0.000 1.031 106 N CA 1.176 54.215 53.050 -0.018 0.000 0.852 106 N CB -0.195 38.283 38.487 -0.014 0.000 1.018 106 N HN 0.194 nan 8.380 nan 0.000 0.423 107 I N 0.270 120.835 120.570 -0.007 0.000 2.076 107 I HA -0.251 3.919 4.170 -0.000 0.000 0.237 107 I C 2.441 178.558 176.117 -0.000 0.000 1.059 107 I CA 1.185 62.485 61.300 -0.001 0.000 1.317 107 I CB -1.669 36.336 38.000 0.007 0.000 1.037 107 I HN 0.256 nan 8.210 nan 0.000 0.398 108 S N 1.065 116.766 115.700 0.001 0.000 2.401 108 S HA -0.247 4.223 4.470 -0.000 0.000 0.236 108 S C 2.129 176.724 174.600 -0.009 0.000 1.058 108 S CA 2.025 60.227 58.200 0.003 0.000 1.151 108 S CB -0.377 62.821 63.200 -0.004 0.000 1.049 108 S HN 0.292 nan 8.310 nan 0.000 0.432 109 I N 1.291 121.844 120.570 -0.027 0.000 2.087 109 I HA -0.226 3.944 4.170 -0.000 0.000 0.240 109 I C 2.752 178.839 176.117 -0.050 0.000 1.054 109 I CA 1.935 63.204 61.300 -0.051 0.000 1.311 109 I CB -1.791 36.175 38.000 -0.056 0.000 1.024 109 I HN 0.560 nan 8.210 nan 0.000 0.402 110 G N 0.446 109.225 108.800 -0.034 0.000 2.432 110 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.219 110 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.219 110 G C 1.831 176.720 174.900 -0.018 0.000 1.135 110 G CA 0.205 45.287 45.100 -0.030 0.000 0.767 110 G HN 0.274 nan 8.290 nan 0.000 0.550 111 L N -0.466 120.754 121.223 -0.005 0.000 2.005 111 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 111 L C 3.015 179.899 176.870 0.023 0.000 1.072 111 L CA 1.868 56.711 54.840 0.005 0.000 0.744 111 L CB -0.298 41.782 42.059 0.034 0.000 0.895 111 L HN 0.301 nan 8.230 nan 0.000 0.433 112 Q N 0.447 120.268 119.800 0.036 0.000 2.030 112 Q HA -0.294 4.046 4.340 -0.000 0.000 0.204 112 Q C 1.924 177.976 176.000 0.085 0.000 0.986 112 Q CA 2.050 57.903 55.803 0.083 0.000 0.843 112 Q CB -0.157 28.601 28.738 0.033 0.000 0.904 112 Q HN 0.352 nan 8.270 nan 0.000 0.420 113 E N -0.974 119.201 120.200 -0.042 0.000 2.273 113 E HA -0.175 4.175 4.350 -0.000 0.000 0.198 113 E C 1.622 178.257 176.600 0.058 0.000 1.002 113 E CA 1.074 57.430 56.400 -0.073 0.000 0.828 113 E CB -0.147 29.491 29.700 -0.103 0.000 0.747 113 E HN 0.230 nan 8.360 nan 0.000 0.491 114 S N -0.586 115.144 115.700 0.050 0.000 2.501 114 S HA 0.110 4.580 4.470 -0.000 0.000 0.220 114 S C 1.571 176.208 174.600 0.061 0.000 0.997 114 S CA 0.016 58.239 58.200 0.038 0.000 0.919 114 S CB 0.198 63.388 63.200 -0.017 0.000 0.778 114 S HN 0.218 nan 8.310 nan 0.000 0.523 115 L N -0.821 120.474 121.223 0.120 0.000 2.209 115 L HA 0.031 4.371 4.340 -0.000 0.000 0.207 115 L C 1.693 178.673 176.870 0.184 0.000 1.094 115 L CA 0.680 55.586 54.840 0.110 0.000 0.790 115 L CB -0.332 41.809 42.059 0.138 0.000 0.932 115 L HN 0.438 nan 8.230 nan 0.000 0.447 116 W N 0.764 122.058 121.300 -0.009 0.000 2.465 116 W HA -0.125 4.535 4.660 0.000 0.000 0.268 116 W C 2.388 178.920 176.519 0.022 0.000 1.242 116 W CA 0.636 57.982 57.345 0.002 0.000 1.248 116 W CB -0.204 29.250 29.460 -0.010 0.000 1.118 116 W HN 0.148 nan 8.180 nan 0.000 0.587 117 E N -0.092 120.237 120.200 0.215 0.000 2.204 117 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 117 E C 2.178 178.845 176.600 0.111 0.000 0.989 117 E CA 0.869 57.349 56.400 0.132 0.000 0.824 117 E CB -0.269 29.478 29.700 0.079 0.000 0.756 117 E HN 0.207 nan 8.360 nan 0.000 0.477 118 L N -0.203 121.086 121.223 0.111 0.000 2.023 118 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 118 L C 2.389 179.385 176.870 0.210 0.000 1.073 118 L CA 0.964 55.886 54.840 0.137 0.000 0.745 118 L CB -0.484 41.652 42.059 0.129 0.000 0.900 118 L HN 0.204 nan 8.230 nan 0.000 0.435 119 A N 0.395 123.333 122.820 0.196 0.000 1.859 119 A HA -0.380 3.940 4.320 -0.000 0.000 0.218 119 A C 2.453 180.219 177.584 0.302 0.000 1.242 119 A CA 3.167 55.372 52.037 0.281 0.000 0.661 119 A CB -1.399 17.517 19.000 -0.139 0.000 0.842 119 A HN 0.606 nan 8.150 nan 0.000 0.455 120 S N 0.101 115.894 115.700 0.153 0.000 2.390 120 S HA -0.381 4.089 4.470 -0.000 0.000 0.234 120 S C 1.947 176.630 174.600 0.139 0.000 1.063 120 S CA 2.378 60.662 58.200 0.141 0.000 1.108 120 S CB -0.778 62.494 63.200 0.120 0.000 0.975 120 S HN 0.759 nan 8.310 nan 0.000 0.442 121 E N 0.772 121.048 120.200 0.126 0.000 2.077 121 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 121 E C 2.123 178.761 176.600 0.063 0.000 0.989 121 E CA 1.494 57.947 56.400 0.088 0.000 0.800 121 E CB -0.321 29.427 29.700 0.080 0.000 0.746 121 E HN 0.758 nan 8.360 nan 0.000 0.452 122 I N 0.462 121.088 120.570 0.093 0.000 2.202 122 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 122 I C 2.501 178.473 176.117 -0.241 0.000 1.091 122 I CA 1.320 62.520 61.300 -0.166 0.000 1.368 122 I CB -0.511 37.328 38.000 -0.268 0.000 1.058 122 I HN 0.216 nan 8.210 nan 0.000 0.410 123 T N 0.514 115.148 114.554 0.133 0.000 2.684 123 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 123 T C 1.299 176.032 174.700 0.055 0.000 1.036 123 T CA 1.137 63.372 62.100 0.226 0.000 1.148 123 T CB -0.472 68.619 68.868 0.372 0.000 0.863 123 T HN 0.300 nan 8.240 nan 0.000 0.436 124 N N 1.065 119.797 118.700 0.053 0.000 3.167 124 N HA 0.023 4.763 4.740 -0.000 0.000 0.318 124 N C 0.613 176.117 175.510 -0.011 0.000 1.268 124 N CA 0.270 53.338 53.050 0.030 0.000 1.197 124 N CB -0.020 38.492 38.487 0.043 0.000 1.464 124 N HN 0.238 nan 8.380 nan 0.000 0.555 125 R N 0.213 120.683 120.500 -0.050 0.000 2.518 125 R HA 0.327 4.667 4.340 -0.000 0.000 0.419 125 R C -1.292 175.007 176.300 -0.002 0.000 0.902 125 R CA 0.086 56.151 56.100 -0.059 0.000 1.146 125 R CB 0.805 30.953 30.300 -0.254 0.000 1.652 125 R HN 0.304 nan 8.270 nan 0.000 0.555 126 A N -2.079 120.739 122.820 -0.004 0.000 2.592 126 A HA 0.316 4.636 4.320 -0.000 0.000 0.298 126 A C 0.268 177.857 177.584 0.008 0.000 0.885 126 A CA -0.296 51.745 52.037 0.006 0.000 0.663 126 A CB -0.604 18.395 19.000 -0.001 0.000 1.182 126 A HN 0.172 nan 8.150 nan 0.000 0.377 127 G N -0.058 108.750 108.800 0.013 0.000 2.712 127 G HA2 0.214 4.174 3.960 -0.000 0.000 0.212 127 G HA3 0.214 4.174 3.960 -0.000 0.000 0.212 127 G C 0.745 175.656 174.900 0.019 0.000 1.142 127 G CA 1.594 46.706 45.100 0.021 0.000 0.789 127 G HN 1.180 nan 8.290 nan 0.000 0.535 128 D N 0.944 121.350 120.400 0.009 0.000 2.137 128 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 128 D C 2.261 178.570 176.300 0.015 0.000 0.970 128 D CA 0.903 54.908 54.000 0.008 0.000 0.837 128 D CB -0.383 40.414 40.800 -0.004 0.000 0.981 128 D HN 0.325 nan 8.370 nan 0.000 0.475 129 L N 0.551 121.771 121.223 -0.005 0.000 1.950 129 L HA 0.217 4.557 4.340 -0.000 0.000 0.210 129 L C 2.199 179.107 176.870 0.064 0.000 1.079 129 L CA 1.013 55.848 54.840 -0.008 0.000 0.754 129 L CB -1.645 40.332 42.059 -0.137 0.000 0.889 129 L HN 0.039 nan 8.230 nan 0.000 0.433 130 A N -0.072 122.787 122.820 0.066 0.000 2.067 130 A HA -0.154 4.166 4.320 -0.000 0.000 0.273 130 A C 1.756 179.415 177.584 0.124 0.000 1.279 130 A CA 1.346 53.448 52.037 0.108 0.000 0.871 130 A CB -1.441 17.600 19.000 0.069 0.000 1.023 130 A HN 0.559 nan 8.150 nan 0.000 0.347 131 V N -0.751 119.268 119.914 0.174 0.000 2.949 131 V HA 0.089 4.209 4.120 -0.000 0.000 0.245 131 V C 0.935 177.124 176.094 0.159 0.000 1.086 131 V CA 0.858 63.248 62.300 0.150 0.000 1.097 131 V CB -0.393 31.525 31.823 0.159 0.000 0.762 131 V HN 0.640 nan 8.190 nan 0.000 0.470 132 E N 0.812 121.173 120.200 0.267 0.000 0.773 132 E HA -0.183 4.167 4.350 -0.000 0.000 0.322 132 E C 0.885 177.476 176.600 -0.014 0.000 0.646 132 E CA 0.668 57.137 56.400 0.116 0.000 1.177 132 E CB 0.016 29.765 29.700 0.083 0.000 0.624 132 E HN 0.533 nan 8.360 nan 0.000 0.334 133 V N 2.912 122.797 119.914 -0.048 0.000 2.320 133 V HA -0.121 3.999 4.120 -0.000 0.000 0.219 133 V C 1.155 177.184 176.094 -0.108 0.000 1.055 133 V CA 1.360 63.628 62.300 -0.053 0.000 1.054 133 V CB -0.441 31.358 31.823 -0.041 0.000 0.671 133 V HN 0.721 nan 8.190 nan 0.000 0.474 134 S N 2.556 118.173 115.700 -0.138 0.000 2.632 134 S HA 0.337 4.807 4.470 -0.000 0.000 0.267 134 S C -2.657 171.772 174.600 -0.284 0.000 1.276 134 S CA -1.245 56.866 58.200 -0.147 0.000 0.998 134 S CB 0.644 63.786 63.200 -0.096 0.000 0.953 134 S HN 0.432 nan 8.310 nan 0.000 0.547 135 P HA 0.238 nan 4.420 nan 0.000 0.265 135 P C 0.981 177.949 177.300 -0.553 0.000 1.222 135 P CA 0.999 63.789 63.100 -0.515 0.000 0.767 135 P CB 0.173 31.530 31.700 -0.572 0.000 0.801 136 G N 2.155 110.487 108.800 -0.779 0.000 2.254 136 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.225 136 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.225 136 G C -0.039 174.362 174.900 -0.831 0.000 1.003 136 G CA -0.173 44.517 45.100 -0.683 0.000 0.622 136 G HN 0.640 nan 8.290 nan 0.000 0.507 137 C N 1.024 119.832 119.300 -0.821 0.000 2.456 137 C HA 0.910 5.370 4.460 -0.000 0.000 0.325 137 C C -0.590 174.019 174.990 -0.635 0.000 1.217 137 C CA -0.449 58.204 59.018 -0.609 0.000 1.687 137 C CB 0.037 27.631 27.740 -0.243 0.000 2.270 137 C HN 0.576 nan 8.230 nan 0.000 0.499 138 W N 1.731 123.029 121.300 -0.004 0.000 3.118 138 W HA 0.758 5.418 4.660 -0.000 0.000 0.328 138 W C -1.273 175.259 176.519 0.022 0.000 1.239 138 W CA -1.636 55.726 57.345 0.029 0.000 1.176 138 W CB -0.038 29.478 29.460 0.093 0.000 1.433 138 W HN 0.329 nan 8.180 nan 0.000 0.562 139 I N 3.810 124.544 120.570 0.273 0.000 2.437 139 I HA 0.203 4.373 4.170 -0.000 0.000 0.279 139 I C -0.558 175.641 176.117 0.138 0.000 1.028 139 I CA -0.813 60.583 61.300 0.160 0.000 1.142 139 I CB 0.711 38.768 38.000 0.094 0.000 1.266 139 I HN 0.264 nan 8.210 nan 0.000 0.461 140 I N 4.829 125.477 120.570 0.129 0.000 2.918 140 I HA 0.311 4.481 4.170 -0.000 0.000 0.316 140 I C -0.070 176.085 176.117 0.064 0.000 1.001 140 I CA -0.195 61.162 61.300 0.096 0.000 1.142 140 I CB 1.772 39.835 38.000 0.104 0.000 1.356 140 I HN 0.496 nan 8.210 nan 0.000 0.524 141 D N 3.782 124.210 120.400 0.047 0.000 2.373 141 D HA 0.053 4.693 4.640 -0.000 0.000 0.227 141 D C 0.789 177.105 176.300 0.027 0.000 1.091 141 D CA -0.306 53.713 54.000 0.032 0.000 0.840 141 D CB 0.638 41.453 40.800 0.025 0.000 1.060 141 D HN 0.514 nan 8.370 nan 0.000 0.502 142 N N 3.695 122.410 118.700 0.025 0.000 2.635 142 N HA -0.156 4.584 4.740 -0.000 0.000 0.191 142 N C 0.446 175.964 175.510 0.013 0.000 1.155 142 N CA 0.534 53.596 53.050 0.021 0.000 0.927 142 N CB -0.277 38.221 38.487 0.018 0.000 0.976 142 N HN 0.412 nan 8.380 nan 0.000 0.448 143 N N -0.185 118.521 118.700 0.011 0.000 2.333 143 N HA 0.073 4.813 4.740 -0.000 0.000 0.178 143 N C 1.388 176.900 175.510 0.003 0.000 1.018 143 N CA 0.821 53.874 53.050 0.006 0.000 0.882 143 N CB 0.191 38.681 38.487 0.006 0.000 0.984 143 N HN 0.216 nan 8.380 nan 0.000 0.434 144 I N -1.261 119.312 120.570 0.005 0.000 2.729 144 I HA 0.106 4.276 4.170 -0.000 0.000 0.256 144 I C 0.596 176.712 176.117 -0.002 0.000 1.115 144 I CA 0.451 61.751 61.300 -0.000 0.000 1.446 144 I CB -0.992 37.010 38.000 0.002 0.000 1.176 144 I HN -0.002 nan 8.210 nan 0.000 0.446 145 c N 5.201 123.806 118.600 0.008 0.000 2.136 145 c HA 0.270 4.840 4.570 -0.000 0.000 0.381 145 c C 0.559 174.662 174.090 0.021 0.000 1.039 145 c CA -1.087 55.249 56.329 0.012 0.000 1.491 145 c CB -2.096 40.427 42.510 0.022 0.000 1.663 145 c HN 0.449 nan 8.230 nan 0.000 0.470 146 D N 2.301 122.707 120.400 0.010 0.000 2.352 146 D HA -0.077 4.563 4.640 -0.000 0.000 0.238 146 D C 1.070 177.384 176.300 0.024 0.000 1.286 146 D CA -0.041 53.966 54.000 0.012 0.000 0.923 146 D CB 0.541 41.342 40.800 0.002 0.000 1.146 146 D HN 0.521 nan 8.370 nan 0.000 0.471 147 Q N 0.650 120.464 119.800 0.024 0.000 2.047 147 Q HA -0.247 4.093 4.340 -0.000 0.000 0.211 147 Q C 2.098 178.122 176.000 0.040 0.000 1.005 147 Q CA 2.751 58.574 55.803 0.033 0.000 0.866 147 Q CB -0.667 28.085 28.738 0.024 0.000 0.938 147 Q HN 0.541 nan 8.270 nan 0.000 0.414 148 S N -0.896 114.820 115.700 0.026 0.000 2.427 148 S HA -0.338 4.131 4.470 -0.000 0.000 0.261 148 S C 2.036 176.665 174.600 0.047 0.000 1.091 148 S CA 1.959 60.174 58.200 0.026 0.000 1.251 148 S CB -1.039 62.161 63.200 -0.001 0.000 1.160 148 S HN 0.785 nan 8.310 nan 0.000 0.436 149 c N 0.999 119.617 118.600 0.030 0.000 2.435 149 c HA 0.032 4.602 4.570 -0.000 0.000 0.279 149 c C 2.448 176.582 174.090 0.073 0.000 1.321 149 c CA 0.548 56.918 56.329 0.069 0.000 1.752 149 c CB -1.714 40.802 42.510 0.009 0.000 1.959 149 c HN 0.572 nan 8.230 nan 0.000 0.500 150 Q N 1.644 121.488 119.800 0.074 0.000 2.045 150 Q HA -0.200 4.140 4.340 -0.000 0.000 0.206 150 Q C 2.057 178.145 176.000 0.146 0.000 0.991 150 Q CA 2.283 58.186 55.803 0.166 0.000 0.851 150 Q CB -0.289 28.555 28.738 0.177 0.000 0.911 150 Q HN 0.731 nan 8.270 nan 0.000 0.418 151 N N 0.089 118.842 118.700 0.089 0.000 2.120 151 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 151 N C 1.316 176.799 175.510 -0.045 0.000 1.024 151 N CA 1.077 54.153 53.050 0.044 0.000 0.852 151 N CB -0.383 38.139 38.487 0.058 0.000 1.003 151 N HN 0.225 nan 8.380 nan 0.000 0.424 152 F N 1.603 121.459 119.950 -0.157 0.000 2.051 152 F HA -0.146 4.381 4.527 0.000 0.000 0.296 152 F C 1.832 177.357 175.800 -0.459 0.000 1.122 152 F CA 1.094 58.975 58.000 -0.197 0.000 1.201 152 F CB -0.407 38.514 39.000 -0.133 0.000 0.978 152 F HN -0.149 nan 8.300 nan 0.000 0.472 153 I N 0.404 120.593 120.570 -0.635 0.000 2.091 153 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 153 I C 1.910 177.058 176.117 -1.616 0.000 1.046 153 I CA 1.661 62.243 61.300 -1.197 0.000 1.306 153 I CB -1.868 35.251 38.000 -1.468 0.000 1.018 153 I HN 0.140 nan 8.210 nan 0.000 0.404 154 F N 0.413 119.884 119.950 -0.799 0.000 2.646 154 F HA 0.223 4.750 4.527 -0.000 0.000 0.180 154 F C 2.257 177.412 175.800 -1.075 0.000 1.185 154 F CA -0.389 57.104 58.000 -0.845 0.000 0.926 154 F CB -1.295 37.446 39.000 -0.432 0.000 1.668 154 F HN -0.218 nan 8.300 nan 0.000 0.658 155 K N 0.336 120.613 120.400 -0.206 0.000 2.285 155 K HA -0.324 3.996 4.320 -0.000 0.000 0.214 155 K C -0.074 176.582 176.600 0.094 0.000 1.015 155 K CA 2.707 58.975 56.287 -0.031 0.000 0.930 155 K CB -1.213 31.310 32.500 0.039 0.000 0.887 155 K HN 0.511 nan 8.250 nan 0.000 0.486 156 F N -1.352 118.575 119.950 -0.039 0.000 2.858 156 F HA -0.144 4.383 4.527 -0.000 0.000 0.362 156 F C 0.735 176.547 175.800 0.020 0.000 0.996 156 F CA 0.359 58.319 58.000 -0.068 0.000 1.299 156 F CB -2.533 36.411 39.000 -0.092 0.000 1.536 156 F HN 0.103 nan 8.300 nan 0.000 0.684 157 N N 1.109 119.919 118.700 0.183 0.000 2.463 157 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 157 N C 0.441 176.047 175.510 0.160 0.000 1.078 157 N CA 1.024 54.163 53.050 0.148 0.000 0.902 157 N CB 0.128 38.677 38.487 0.103 0.000 0.970 157 N HN 0.329 nan 8.380 nan 0.000 0.451 158 E N -0.174 120.174 120.200 0.246 0.000 2.320 158 E HA -0.196 4.154 4.350 -0.000 0.000 0.234 158 E C -0.812 175.858 176.600 0.116 0.000 1.183 158 E CA 1.194 57.738 56.400 0.239 0.000 0.713 158 E CB -2.574 27.231 29.700 0.175 0.000 1.226 158 E HN 0.525 nan 8.360 nan 0.000 0.382 159 T N -3.378 111.228 114.554 0.086 0.000 3.335 159 T HA 0.597 4.947 4.350 -0.000 0.000 0.321 159 T C -0.068 174.618 174.700 -0.023 0.000 0.960 159 T CA 0.487 62.597 62.100 0.017 0.000 1.034 159 T CB 1.681 70.566 68.868 0.029 0.000 1.040 159 T HN 1.263 nan 8.240 nan 0.000 0.454 160 A N 3.742 126.514 122.820 -0.080 0.000 2.971 160 A HA 0.086 4.406 4.320 -0.000 0.000 0.283 160 A C -2.484 175.006 177.584 -0.157 0.000 1.410 160 A CA 0.471 52.449 52.037 -0.098 0.000 0.735 160 A CB -2.292 16.680 19.000 -0.048 0.000 1.056 160 A HN 0.772 nan 8.150 nan 0.000 0.465 161 P HA 0.413 nan 4.420 nan 0.000 0.218 161 P C 0.662 177.767 177.300 -0.326 0.000 0.766 161 P CA 0.589 63.457 63.100 -0.387 0.000 1.134 161 P CB -0.016 31.134 31.700 -0.917 0.000 0.825 162 V N 2.384 122.023 119.914 -0.459 0.000 3.063 162 V HA -0.154 3.966 4.120 -0.000 0.000 0.201 162 V C -1.303 174.707 176.094 -0.139 0.000 2.252 162 V CA 1.354 63.489 62.300 -0.275 0.000 1.978 162 V CB -0.602 31.080 31.823 -0.235 0.000 0.918 162 V HN 0.521 nan 8.190 nan 0.000 0.472 163 P HA 0.295 nan 4.420 nan 0.000 0.280 163 P C 0.167 177.446 177.300 -0.035 0.000 1.431 163 P CA 0.783 63.854 63.100 -0.048 0.000 1.058 163 P CB 1.143 32.827 31.700 -0.027 0.000 1.521 164 T N -2.623 111.906 114.554 -0.042 0.000 3.523 164 T HA 0.344 4.694 4.350 -0.000 0.000 0.101 164 T C -0.251 174.431 174.700 -0.030 0.000 0.364 164 T CA 1.574 63.656 62.100 -0.029 0.000 0.647 164 T CB -0.857 68.001 68.868 -0.016 0.000 0.506 164 T HN 0.320 nan 8.240 nan 0.000 0.198 165 I N 0.000 120.557 120.570 -0.021 0.000 2.984 165 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 165 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 165 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 165 I HN 0.000 nan 8.210 nan 0.000 0.494