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 3ogo_1_D DATA FIRST_RESID 3 DATA SEQUENCE KGEELFTGVV PILVELDGDV NGHKFSVSGE GEGDATYGKL TLKFICTTGK DATA SEQUENCE LPVPWPTLVT TLXXXVQCFS RYPDHMKQHD FFKSAMPEGY VQERTIFFKD DATA SEQUENCE DGNYKTRAEV KFEGDTLVNR IELKGIDFKE DGNILGHKLE YNYNSHNVYI DATA SEQUENCE MADKQKNGIK VNFKIRHNIE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS DATA SEQUENCE TQSALSKDPN EKRDHMVLLE FVTAAGIT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 3 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 4 G N 1.610 110.417 108.800 0.013 0.000 2.471 4 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 4 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 4 G C 1.005 175.992 174.900 0.145 0.000 1.125 4 G CA 1.227 46.360 45.100 0.054 0.000 0.775 4 G HN 0.532 nan 8.290 nan 0.000 0.548 5 E N 0.680 120.962 120.200 0.136 0.000 2.113 5 E HA -0.283 4.067 4.350 0.000 0.000 0.210 5 E C 2.066 178.778 176.600 0.187 0.000 1.040 5 E CA 1.691 58.203 56.400 0.187 0.000 0.847 5 E CB -0.190 29.556 29.700 0.077 0.000 0.755 5 E HN 0.593 nan 8.360 nan 0.000 0.459 6 E N -0.205 120.035 120.200 0.067 0.000 2.463 6 E HA -0.142 4.208 4.350 0.000 0.000 0.201 6 E C 1.804 178.377 176.600 -0.045 0.000 1.045 6 E CA 0.363 56.774 56.400 0.019 0.000 0.872 6 E CB 0.005 29.695 29.700 -0.015 0.000 0.797 6 E HN 0.379 nan 8.360 nan 0.000 0.538 7 L N -0.922 120.226 121.223 -0.126 0.000 2.341 7 L HA -0.004 4.336 4.340 0.000 0.000 0.214 7 L C 0.965 177.589 176.870 -0.411 0.000 1.115 7 L CA 0.531 55.138 54.840 -0.389 0.000 0.820 7 L CB 0.165 41.824 42.059 -0.666 0.000 0.944 7 L HN 0.158 nan 8.230 nan 0.000 0.452 8 F N -1.488 118.510 119.950 0.081 0.000 2.653 8 F HA 0.039 4.566 4.527 0.000 0.000 0.304 8 F C 2.300 178.177 175.800 0.128 0.000 1.092 8 F CA 0.250 58.325 58.000 0.125 0.000 1.279 8 F CB -0.565 38.480 39.000 0.075 0.000 1.044 8 F HN 0.019 nan 8.300 nan 0.000 0.564 9 T N -1.963 112.707 114.554 0.193 0.000 2.760 9 T HA -0.072 4.279 4.350 0.000 0.000 0.269 9 T C 1.341 176.139 174.700 0.162 0.000 1.047 9 T CA 1.307 63.497 62.100 0.151 0.000 1.139 9 T CB -0.597 68.321 68.868 0.083 0.000 0.855 9 T HN 0.304 nan 8.240 nan 0.000 0.471 10 G N 0.025 108.919 108.800 0.157 0.000 3.262 10 G HA2 0.551 4.511 3.960 0.000 0.000 0.229 10 G HA3 0.551 4.511 3.960 0.000 0.000 0.229 10 G C -1.107 173.905 174.900 0.186 0.000 1.280 10 G CA -0.667 44.524 45.100 0.152 0.000 0.951 10 G HN 0.226 nan 8.290 nan 0.000 0.589 11 V N 0.517 120.507 119.914 0.128 0.000 2.508 11 V HA 0.360 4.480 4.120 0.000 0.000 0.281 11 V C 0.007 176.183 176.094 0.137 0.000 1.041 11 V CA -0.144 62.223 62.300 0.112 0.000 1.016 11 V CB 0.858 32.702 31.823 0.034 0.000 0.984 11 V HN 0.386 nan 8.190 nan 0.000 0.478 12 V N 7.647 127.687 119.914 0.210 0.000 2.555 12 V HA 0.451 4.571 4.120 0.000 0.000 0.302 12 V C -2.398 173.781 176.094 0.143 0.000 1.038 12 V CA -2.065 60.389 62.300 0.257 0.000 0.887 12 V CB 2.010 34.146 31.823 0.521 0.000 0.991 12 V HN 0.726 nan 8.190 nan 0.000 0.434 13 P HA 0.522 nan 4.420 nan 0.000 0.282 13 P C -0.947 176.379 177.300 0.043 0.000 1.249 13 P CA -0.260 62.862 63.100 0.036 0.000 0.806 13 P CB 0.822 32.542 31.700 0.034 0.000 0.984 14 I N 2.284 122.833 120.570 -0.035 0.000 2.509 14 I HA 0.437 4.607 4.170 0.000 0.000 0.293 14 I C -0.388 175.701 176.117 -0.047 0.000 1.020 14 I CA -0.832 60.449 61.300 -0.031 0.000 1.088 14 I CB 1.767 39.705 38.000 -0.102 0.000 1.267 14 I HN 0.068 nan 8.210 nan 0.000 0.430 15 L N 6.084 127.299 121.223 -0.014 0.000 2.386 15 L HA 0.660 5.000 4.340 0.000 0.000 0.271 15 L C -1.050 175.835 176.870 0.025 0.000 0.993 15 L CA -0.867 53.965 54.840 -0.013 0.000 0.819 15 L CB 2.403 44.463 42.059 0.001 0.000 1.294 15 L HN 0.263 nan 8.230 nan 0.000 0.414 16 V N 1.975 121.915 119.914 0.044 0.000 2.531 16 V HA 0.524 4.644 4.120 0.000 0.000 0.301 16 V C -0.701 175.476 176.094 0.138 0.000 1.034 16 V CA -0.730 61.651 62.300 0.134 0.000 0.865 16 V CB 1.876 33.877 31.823 0.296 0.000 0.995 16 V HN 0.585 nan 8.190 nan 0.000 0.424 17 E N 4.093 124.361 120.200 0.113 0.000 2.224 17 E HA 0.643 4.993 4.350 0.000 0.000 0.265 17 E C -1.332 175.311 176.600 0.072 0.000 0.878 17 E CA -0.577 55.877 56.400 0.089 0.000 0.759 17 E CB 3.034 32.764 29.700 0.051 0.000 1.164 17 E HN 0.643 nan 8.360 nan 0.000 0.414 18 L N 2.637 123.895 121.223 0.057 0.000 2.439 18 L HA 0.468 4.808 4.340 0.000 0.000 0.270 18 L C -1.449 175.346 176.870 -0.125 0.000 0.972 18 L CA -0.463 54.370 54.840 -0.010 0.000 0.836 18 L CB 1.563 43.640 42.059 0.030 0.000 1.255 18 L HN 0.152 nan 8.230 nan 0.000 0.404 19 D N 4.246 124.537 120.400 -0.181 0.000 2.280 19 D HA 0.639 5.279 4.640 0.000 0.000 0.236 19 D C -0.150 175.871 176.300 -0.465 0.000 1.082 19 D CA 0.027 53.851 54.000 -0.294 0.000 0.834 19 D CB 2.099 42.792 40.800 -0.178 0.000 1.100 19 D HN 0.758 nan 8.370 nan 0.000 0.486 20 G N 0.674 108.935 108.800 -0.897 0.000 2.482 20 G HA2 0.451 4.411 3.960 0.000 0.000 0.317 20 G HA3 0.451 4.411 3.960 0.000 0.000 0.317 20 G C -1.218 173.308 174.900 -0.623 0.000 1.241 20 G CA -0.501 43.952 45.100 -1.078 0.000 0.967 20 G HN 0.235 nan 8.290 nan 0.000 0.482 21 D N 0.999 121.270 120.400 -0.214 0.000 2.476 21 D HA 0.398 5.038 4.640 0.000 0.000 0.251 21 D C -1.013 175.341 176.300 0.090 0.000 1.291 21 D CA -0.249 53.749 54.000 -0.004 0.000 0.939 21 D CB 1.808 42.589 40.800 -0.031 0.000 1.221 21 D HN 0.132 nan 8.370 nan 0.000 0.567 22 V N 4.730 124.760 119.914 0.193 0.000 2.350 22 V HA 0.302 4.422 4.120 0.000 0.000 0.285 22 V C 0.366 176.553 176.094 0.155 0.000 1.014 22 V CA -0.785 61.581 62.300 0.111 0.000 0.831 22 V CB 1.094 32.882 31.823 -0.058 0.000 1.000 22 V HN 0.654 nan 8.190 nan 0.000 0.433 23 N N 4.147 122.954 118.700 0.179 0.000 2.735 23 N HA -0.211 4.529 4.740 0.000 0.000 0.248 23 N C 1.216 176.792 175.510 0.110 0.000 1.083 23 N CA 1.735 54.899 53.050 0.189 0.000 0.703 23 N CB -0.998 37.639 38.487 0.250 0.000 1.005 23 N HN 1.425 nan 8.380 nan 0.000 0.550 24 G N -1.545 107.290 108.800 0.059 0.000 2.189 24 G HA2 -0.357 3.604 3.960 0.000 0.000 0.267 24 G HA3 -0.357 3.604 3.960 0.000 0.000 0.267 24 G C -0.183 174.663 174.900 -0.090 0.000 0.975 24 G CA 0.606 45.686 45.100 -0.032 0.000 0.644 24 G HN 0.720 nan 8.290 nan 0.000 0.537 25 H N 1.255 120.345 119.070 0.033 0.000 2.864 25 H HA 0.323 4.878 4.556 -0.000 0.000 0.281 25 H C 0.662 176.073 175.328 0.138 0.000 1.093 25 H CA 0.165 56.240 56.048 0.044 0.000 1.453 25 H CB 0.623 30.377 29.762 -0.013 0.000 1.462 25 H HN 0.318 nan 8.280 nan 0.000 0.480 26 K N 3.119 123.634 120.400 0.191 0.000 2.118 26 K HA 0.405 4.725 4.320 0.000 0.000 0.264 26 K C -0.482 176.291 176.600 0.288 0.000 1.000 26 K CA -0.392 55.991 56.287 0.160 0.000 0.929 26 K CB 1.068 33.587 32.500 0.032 0.000 1.021 26 K HN 0.427 nan 8.250 nan 0.000 0.463 27 F N -2.831 117.097 119.950 -0.036 0.000 2.799 27 F HA 0.481 5.008 4.527 -0.000 0.000 0.316 27 F C -1.361 174.417 175.800 -0.035 0.000 1.155 27 F CA -0.977 56.998 58.000 -0.041 0.000 0.916 27 F CB 1.115 40.068 39.000 -0.079 0.000 1.294 27 F HN 0.274 nan 8.300 nan 0.000 0.447 28 S N 0.808 116.542 115.700 0.057 0.000 2.548 28 S HA 0.894 5.364 4.470 0.000 0.000 0.286 28 S C -1.565 173.125 174.600 0.149 0.000 1.098 28 S CA -0.723 57.469 58.200 -0.013 0.000 0.930 28 S CB 2.237 65.438 63.200 0.002 0.000 1.070 28 S HN 0.687 nan 8.310 nan 0.000 0.480 29 V N 2.022 122.022 119.914 0.143 0.000 2.760 29 V HA 0.674 4.794 4.120 0.000 0.000 0.309 29 V C -0.746 175.501 176.094 0.255 0.000 1.077 29 V CA -0.582 61.885 62.300 0.278 0.000 0.910 29 V CB 2.367 34.411 31.823 0.370 0.000 1.008 29 V HN 0.874 nan 8.190 nan 0.000 0.424 30 S N 1.671 117.540 115.700 0.283 0.000 2.542 30 S HA 0.901 5.371 4.470 0.000 0.000 0.293 30 S C -0.059 174.644 174.600 0.172 0.000 1.089 30 S CA -0.560 57.757 58.200 0.196 0.000 0.961 30 S CB 2.079 65.346 63.200 0.111 0.000 1.062 30 S HN 1.189 nan 8.310 nan 0.000 0.483 31 G N 0.989 109.806 108.800 0.028 0.000 2.662 31 G HA2 0.651 4.611 3.960 0.000 0.000 0.302 31 G HA3 0.651 4.611 3.960 0.000 0.000 0.302 31 G C -1.529 173.207 174.900 -0.274 0.000 1.389 31 G CA -0.578 44.322 45.100 -0.334 0.000 0.998 31 G HN 0.564 nan 8.290 nan 0.000 0.502 32 E N -0.161 119.848 120.200 -0.318 0.000 2.277 32 E HA 0.755 5.106 4.350 0.000 0.000 0.266 32 E C 0.161 176.610 176.600 -0.252 0.000 0.901 32 E CA -0.495 55.776 56.400 -0.214 0.000 0.782 32 E CB 2.654 32.266 29.700 -0.147 0.000 1.228 32 E HN 0.971 nan 8.360 nan 0.000 0.424 33 G N 1.374 110.060 108.800 -0.191 0.000 2.351 33 G HA2 0.141 4.101 3.960 0.000 0.000 0.279 33 G HA3 0.141 4.101 3.960 0.000 0.000 0.279 33 G C -1.700 173.091 174.900 -0.182 0.000 1.297 33 G CA -0.858 44.126 45.100 -0.193 0.000 0.886 33 G HN 0.478 nan 8.290 nan 0.000 0.493 34 E N -1.006 119.064 120.200 -0.215 0.000 2.340 34 E HA 0.618 4.969 4.350 0.000 0.000 0.273 34 E C -0.235 176.133 176.600 -0.386 0.000 0.891 34 E CA -0.929 55.331 56.400 -0.234 0.000 0.757 34 E CB 2.525 32.136 29.700 -0.148 0.000 1.231 34 E HN 0.925 nan 8.360 nan 0.000 0.439 35 G N 0.599 109.047 108.800 -0.587 0.000 2.453 35 G HA2 0.458 4.418 3.960 0.000 0.000 0.323 35 G HA3 0.458 4.418 3.960 0.000 0.000 0.323 35 G C -1.229 173.557 174.900 -0.189 0.000 1.198 35 G CA -0.365 44.204 45.100 -0.885 0.000 0.959 35 G HN 0.442 nan 8.290 nan 0.000 0.482 36 D N 0.983 121.410 120.400 0.045 0.000 2.363 36 D HA 0.385 5.025 4.640 0.000 0.000 0.258 36 D C 1.141 177.655 176.300 0.357 0.000 1.259 36 D CA -0.229 53.914 54.000 0.238 0.000 0.921 36 D CB 1.247 42.103 40.800 0.093 0.000 1.201 36 D HN 0.370 nan 8.370 nan 0.000 0.524 37 A N 2.075 125.172 122.820 0.461 0.000 2.186 37 A HA -0.115 4.205 4.320 0.000 0.000 0.219 37 A C 1.935 179.682 177.584 0.270 0.000 1.159 37 A CA 1.408 53.640 52.037 0.324 0.000 0.680 37 A CB -0.171 18.956 19.000 0.213 0.000 0.787 37 A HN 0.497 nan 8.150 nan 0.000 0.467 38 T N -1.453 113.289 114.554 0.313 0.000 2.737 38 T HA -0.109 4.241 4.350 0.000 0.000 0.265 38 T C 1.229 176.076 174.700 0.245 0.000 1.038 38 T CA 1.565 63.828 62.100 0.272 0.000 1.144 38 T CB -0.353 68.721 68.868 0.342 0.000 0.866 38 T HN 0.676 nan 8.240 nan 0.000 0.434 39 Y N 0.450 120.842 120.300 0.153 0.000 2.468 39 Y HA 0.363 4.913 4.550 0.000 0.000 0.268 39 Y C 1.756 177.798 175.900 0.236 0.000 1.177 39 Y CA -0.483 57.728 58.100 0.185 0.000 1.265 39 Y CB 0.085 38.677 38.460 0.219 0.000 1.103 39 Y HN 0.317 nan 8.280 nan 0.000 0.522 40 G N 2.009 111.000 108.800 0.318 0.000 2.361 40 G HA2 -0.369 3.591 3.960 0.000 0.000 0.294 40 G HA3 -0.369 3.591 3.960 0.000 0.000 0.294 40 G C 0.092 175.098 174.900 0.176 0.000 1.004 40 G CA 0.580 45.824 45.100 0.240 0.000 0.870 40 G HN 0.419 nan 8.290 nan 0.000 0.510 41 K N -0.197 120.264 120.400 0.101 0.000 2.206 41 K HA 0.699 5.019 4.320 0.000 0.000 0.264 41 K C 0.070 176.496 176.600 -0.290 0.000 0.967 41 K CA -1.010 55.137 56.287 -0.233 0.000 0.844 41 K CB 0.676 33.069 32.500 -0.178 0.000 1.099 41 K HN 0.150 nan 8.250 nan 0.000 0.441 42 L N 3.241 124.232 121.223 -0.386 0.000 2.329 42 L HA 0.482 4.822 4.340 0.000 0.000 0.279 42 L C -0.634 176.046 176.870 -0.318 0.000 1.014 42 L CA -0.913 53.722 54.840 -0.343 0.000 0.814 42 L CB 2.218 44.123 42.059 -0.256 0.000 1.257 42 L HN 0.750 nan 8.230 nan 0.000 0.424 43 T N 2.854 117.243 114.554 -0.273 0.000 2.881 43 T HA 0.752 5.102 4.350 0.000 0.000 0.291 43 T C -0.498 174.076 174.700 -0.209 0.000 0.990 43 T CA -0.578 61.394 62.100 -0.214 0.000 0.976 43 T CB 1.513 70.269 68.868 -0.188 0.000 0.970 43 T HN 0.293 nan 8.240 nan 0.000 0.438 44 L N 1.787 122.896 121.223 -0.189 0.000 2.465 44 L HA 0.665 5.005 4.340 0.000 0.000 0.257 44 L C -0.644 176.054 176.870 -0.287 0.000 0.988 44 L CA -1.035 53.626 54.840 -0.299 0.000 0.827 44 L CB 2.911 44.738 42.059 -0.387 0.000 1.397 44 L HN 0.485 nan 8.230 nan 0.000 0.410 45 K N 1.667 121.824 120.400 -0.406 0.000 2.426 45 K HA 0.624 4.944 4.320 0.000 0.000 0.254 45 K C -1.841 174.517 176.600 -0.403 0.000 0.936 45 K CA -0.423 55.708 56.287 -0.261 0.000 0.801 45 K CB 1.293 33.705 32.500 -0.148 0.000 1.139 45 K HN 0.328 nan 8.250 nan 0.000 0.424 46 F N 4.592 124.485 119.950 -0.095 0.000 2.443 46 F HA 0.486 5.013 4.527 -0.000 0.000 0.335 46 F C 0.255 176.059 175.800 0.008 0.000 1.104 46 F CA -0.916 57.066 58.000 -0.030 0.000 1.013 46 F CB 1.223 40.216 39.000 -0.011 0.000 1.136 46 F HN 0.167 nan 8.300 nan 0.000 0.470 47 I N 2.067 122.836 120.570 0.333 0.000 2.530 47 I HA 0.198 4.369 4.170 0.000 0.000 0.297 47 I C -0.576 175.824 176.117 0.472 0.000 1.011 47 I CA -0.746 60.757 61.300 0.339 0.000 1.107 47 I CB 1.737 39.848 38.000 0.185 0.000 1.285 47 I HN 0.573 nan 8.210 nan 0.000 0.436 48 C N 5.439 125.038 119.300 0.499 0.000 2.349 48 C HA 0.286 4.746 4.460 0.000 0.000 0.348 48 C C 1.735 176.860 174.990 0.225 0.000 1.223 48 C CA -0.214 59.017 59.018 0.355 0.000 1.746 48 C CB -0.820 27.085 27.740 0.275 0.000 2.360 48 C HN 0.962 nan 8.230 nan 0.000 0.533 49 T N 0.687 115.352 114.554 0.186 0.000 3.148 49 T HA -0.024 4.326 4.350 0.000 0.000 0.253 49 T C 1.119 175.879 174.700 0.101 0.000 1.134 49 T CA 1.075 63.250 62.100 0.125 0.000 1.051 49 T CB -0.402 68.527 68.868 0.102 0.000 0.959 49 T HN 0.866 nan 8.240 nan 0.000 0.525 50 T N -2.806 111.817 114.554 0.116 0.000 3.084 50 T HA 0.635 4.985 4.350 0.000 0.000 0.270 50 T C 1.179 175.928 174.700 0.080 0.000 1.008 50 T CA 0.229 62.386 62.100 0.095 0.000 0.900 50 T CB 0.279 69.217 68.868 0.117 0.000 1.084 50 T HN 0.803 nan 8.240 nan 0.000 0.538 51 G N 1.801 110.649 108.800 0.081 0.000 2.541 51 G HA2 -0.061 3.899 3.960 0.000 0.000 0.208 51 G HA3 -0.061 3.899 3.960 0.000 0.000 0.208 51 G C -1.019 173.913 174.900 0.052 0.000 1.191 51 G CA -0.451 44.684 45.100 0.059 0.000 1.217 51 G HN 0.590 nan 8.290 nan 0.000 0.566 52 K N 0.457 120.865 120.400 0.014 0.000 2.249 52 K HA 0.576 4.896 4.320 0.000 0.000 0.280 52 K C -0.221 176.320 176.600 -0.098 0.000 1.033 52 K CA -0.684 55.584 56.287 -0.031 0.000 0.946 52 K CB 0.982 33.448 32.500 -0.057 0.000 1.005 52 K HN 0.561 nan 8.250 nan 0.000 0.469 53 L N 7.686 128.798 121.223 -0.185 0.000 2.361 53 L HA 0.217 4.557 4.340 0.000 0.000 0.278 53 L C -1.790 174.844 176.870 -0.393 0.000 1.113 53 L CA -1.494 53.094 54.840 -0.421 0.000 0.849 53 L CB 0.993 42.612 42.059 -0.734 0.000 1.155 53 L HN 0.657 nan 8.230 nan 0.000 0.452 54 P HA -0.008 nan 4.420 nan 0.000 0.245 54 P C -0.404 176.583 177.300 -0.521 0.000 1.212 54 P CA 0.536 63.383 63.100 -0.422 0.000 0.774 54 P CB 0.045 31.464 31.700 -0.467 0.000 0.999 55 V N -5.093 114.472 119.914 -0.581 0.000 3.078 55 V HA 0.688 4.808 4.120 0.000 0.000 0.311 55 V C -3.220 172.662 176.094 -0.353 0.000 1.138 55 V CA -3.348 58.598 62.300 -0.589 0.000 1.007 55 V CB 1.594 33.080 31.823 -0.562 0.000 1.045 55 V HN -0.334 nan 8.190 nan 0.000 0.432 56 P HA 0.260 nan 4.420 nan 0.000 0.275 56 P C -0.114 177.183 177.300 -0.005 0.000 1.227 56 P CA 0.044 63.148 63.100 0.006 0.000 0.781 56 P CB 0.522 32.239 31.700 0.029 0.000 0.906 57 W N 3.430 124.803 121.300 0.122 0.000 2.318 57 W HA -0.137 4.523 4.660 -0.000 0.000 0.313 57 W C -0.627 175.973 176.519 0.135 0.000 1.221 57 W CA 1.721 59.139 57.345 0.121 0.000 1.266 57 W CB -2.561 27.027 29.460 0.213 0.000 1.150 57 W HN 0.524 nan 8.180 nan 0.000 0.496 58 P HA -0.206 nan 4.420 nan 0.000 0.218 58 P C 1.542 179.152 177.300 0.516 0.000 1.146 58 P CA 2.756 66.145 63.100 0.481 0.000 0.813 58 P CB -0.584 31.402 31.700 0.476 0.000 0.778 59 T N -4.205 110.513 114.554 0.273 0.000 3.072 59 T HA 0.006 4.356 4.350 0.000 0.000 0.266 59 T C 1.506 176.511 174.700 0.509 0.000 1.127 59 T CA 0.707 63.008 62.100 0.335 0.000 1.107 59 T CB -0.881 68.029 68.868 0.070 0.000 0.910 59 T HN 0.083 nan 8.240 nan 0.000 0.513 60 L N 0.062 121.494 121.223 0.349 0.000 2.554 60 L HA 0.234 4.574 4.340 0.000 0.000 0.225 60 L C 2.579 179.560 176.870 0.185 0.000 1.104 60 L CA -0.068 54.927 54.840 0.259 0.000 0.866 60 L CB -0.135 42.000 42.059 0.126 0.000 1.047 60 L HN 0.119 nan 8.230 nan 0.000 0.468 61 V N 0.728 120.749 119.914 0.179 0.000 2.252 61 V HA -0.348 3.773 4.120 0.000 0.000 0.249 61 V C 2.815 178.935 176.094 0.044 0.000 1.056 61 V CA 2.805 65.089 62.300 -0.027 0.000 1.022 61 V CB -0.817 30.817 31.823 -0.315 0.000 0.641 61 V HN 0.688 nan 8.190 nan 0.000 0.445 62 T N -3.785 110.902 114.554 0.222 0.000 2.881 62 T HA -0.209 4.141 4.350 0.000 0.000 0.270 62 T C 1.752 176.609 174.700 0.261 0.000 1.068 62 T CA 2.049 64.311 62.100 0.270 0.000 1.131 62 T CB -0.552 68.615 68.868 0.498 0.000 0.871 62 T HN 0.435 nan 8.240 nan 0.000 0.479 63 T N 1.510 116.217 114.554 0.255 0.000 2.851 63 T HA 0.296 4.646 4.350 0.000 0.000 0.262 63 T C 1.000 175.785 174.700 0.142 0.000 1.043 63 T CA 0.161 62.383 62.100 0.203 0.000 1.140 63 T CB -0.429 68.552 68.868 0.188 0.000 0.872 63 T HN 0.308 nan 8.240 nan 0.000 0.446 69 Q N 0.858 120.610 119.800 -0.080 0.000 2.515 69 Q HA -0.044 4.296 4.340 0.000 0.000 0.212 69 Q C 1.958 177.598 176.000 -0.601 0.000 0.970 69 Q CA 1.459 56.945 55.803 -0.528 0.000 0.941 69 Q CB 0.072 28.131 28.738 -1.131 0.000 0.998 69 Q HN 1.140 nan 8.270 nan 0.000 0.518 70 C N -1.624 117.541 119.300 -0.225 0.000 2.491 70 C HA 0.067 4.527 4.460 0.000 0.000 0.277 70 C C 1.409 175.961 174.990 -0.731 0.000 1.455 70 C CA -0.405 58.402 59.018 -0.352 0.000 1.758 70 C CB -1.284 26.253 27.740 -0.339 0.000 1.745 70 C HN 0.233 nan 8.230 nan 0.000 0.558 71 F N 1.944 121.752 119.950 -0.237 0.000 2.660 71 F HA 0.265 4.792 4.527 0.000 0.000 0.302 71 F C 1.347 177.101 175.800 -0.078 0.000 1.103 71 F CA -0.150 57.761 58.000 -0.148 0.000 1.340 71 F CB -0.372 38.599 39.000 -0.049 0.000 1.048 71 F HN 0.018 nan 8.300 nan 0.000 0.551 72 S N 1.086 116.805 115.700 0.030 0.000 2.549 72 S HA 0.102 4.572 4.470 0.000 0.000 0.283 72 S C 0.554 175.237 174.600 0.139 0.000 1.320 72 S CA -0.562 57.672 58.200 0.057 0.000 1.058 72 S CB 0.503 63.716 63.200 0.022 0.000 0.882 72 S HN 0.277 nan 8.310 nan 0.000 0.498 73 R N 2.527 123.090 120.500 0.103 0.000 2.288 73 R HA 0.109 4.449 4.340 0.000 0.000 0.330 73 R C -1.426 174.906 176.300 0.053 0.000 1.069 73 R CA -0.041 56.129 56.100 0.117 0.000 0.941 73 R CB 0.053 30.416 30.300 0.103 0.000 0.998 73 R HN 0.564 nan 8.270 nan 0.000 0.452 74 Y N 6.503 126.810 120.300 0.012 0.000 2.341 74 Y HA 0.274 4.825 4.550 0.000 0.000 0.340 74 Y C -1.712 174.166 175.900 -0.037 0.000 0.997 74 Y CA -2.265 55.825 58.100 -0.017 0.000 1.149 74 Y CB 1.298 39.752 38.460 -0.009 0.000 1.171 74 Y HN 0.596 nan 8.280 nan 0.000 0.494 75 P HA -0.014 nan 4.420 nan 0.000 0.267 75 P C 0.084 177.380 177.300 -0.006 0.000 1.200 75 P CA 0.287 63.382 63.100 -0.008 0.000 0.772 75 P CB 0.899 32.562 31.700 -0.060 0.000 0.855 76 D N 0.321 120.765 120.400 0.074 0.000 2.133 76 D HA -0.226 4.415 4.640 0.000 0.000 0.195 76 D C 1.551 177.892 176.300 0.068 0.000 0.997 76 D CA 1.240 55.284 54.000 0.075 0.000 0.840 76 D CB -0.315 40.536 40.800 0.086 0.000 0.947 76 D HN 0.617 nan 8.370 nan 0.000 0.452 77 H N -0.396 118.703 119.070 0.048 0.000 2.567 77 H HA 0.018 4.574 4.556 0.000 0.000 0.276 77 H C 1.033 176.416 175.328 0.092 0.000 1.016 77 H CA 0.659 56.738 56.048 0.051 0.000 1.186 77 H CB -0.281 29.503 29.762 0.037 0.000 1.351 77 H HN 0.304 nan 8.280 nan 0.000 0.605 78 M N 0.019 119.485 119.600 -0.223 0.000 2.300 78 M HA 0.143 4.623 4.480 0.000 0.000 0.313 78 M C 1.374 177.717 176.300 0.071 0.000 0.988 78 M CA -0.099 55.182 55.300 -0.032 0.000 1.012 78 M CB 0.674 33.190 32.600 -0.141 0.000 1.586 78 M HN -0.002 nan 8.290 nan 0.000 0.562 79 K N 1.500 121.899 120.400 -0.000 0.000 2.442 79 K HA -0.131 4.189 4.320 0.000 0.000 0.199 79 K C 1.734 178.246 176.600 -0.147 0.000 1.044 79 K CA 0.905 57.166 56.287 -0.044 0.000 0.941 79 K CB -0.018 32.472 32.500 -0.016 0.000 0.759 79 K HN 0.447 nan 8.250 nan 0.000 0.472 80 Q N -0.078 119.592 119.800 -0.217 0.000 2.280 80 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 80 Q C 0.241 175.971 176.000 -0.449 0.000 0.903 80 Q CA 0.855 56.468 55.803 -0.317 0.000 0.948 80 Q CB 0.219 28.758 28.738 -0.332 0.000 1.058 80 Q HN 0.440 nan 8.270 nan 0.000 0.493 81 H N -0.279 118.699 119.070 -0.153 0.000 3.058 81 H HA 0.171 4.727 4.556 0.000 0.000 0.266 81 H C -0.503 174.673 175.328 -0.253 0.000 1.135 81 H CA -0.280 55.665 56.048 -0.173 0.000 1.174 81 H CB 0.855 30.445 29.762 -0.287 0.000 1.581 81 H HN 0.232 nan 8.280 nan 0.000 0.553 82 D N 1.274 121.429 120.400 -0.408 0.000 2.508 82 D HA -0.049 4.591 4.640 0.000 0.000 0.224 82 D C 1.137 177.279 176.300 -0.264 0.000 1.171 82 D CA -0.395 53.150 54.000 -0.759 0.000 1.006 82 D CB -0.574 39.637 40.800 -0.982 0.000 1.073 82 D HN 0.117 nan 8.370 nan 0.000 0.513 83 F N 2.940 122.706 119.950 -0.307 0.000 2.069 83 F HA -0.215 4.313 4.527 0.000 0.000 0.298 83 F C 1.396 177.054 175.800 -0.236 0.000 1.113 83 F CA 1.439 59.258 58.000 -0.303 0.000 1.214 83 F CB -0.247 38.496 39.000 -0.429 0.000 0.978 83 F HN 0.186 nan 8.300 nan 0.000 0.474 84 F N 1.188 121.277 119.950 0.232 0.000 2.063 84 F HA -0.328 4.199 4.527 0.000 0.000 0.297 84 F C 2.400 178.226 175.800 0.044 0.000 1.099 84 F CA 2.272 60.395 58.000 0.203 0.000 1.220 84 F CB -1.185 37.912 39.000 0.162 0.000 0.972 84 F HN -0.054 nan 8.300 nan 0.000 0.487 85 K N 0.004 120.436 120.400 0.053 0.000 2.103 85 K HA -0.090 4.230 4.320 0.000 0.000 0.204 85 K C 2.256 178.888 176.600 0.054 0.000 1.052 85 K CA 1.360 57.677 56.287 0.051 0.000 0.945 85 K CB -0.437 32.041 32.500 -0.036 0.000 0.722 85 K HN 0.332 nan 8.250 nan 0.000 0.443 86 S N 0.786 116.423 115.700 -0.105 0.000 2.493 86 S HA -0.092 4.378 4.470 0.000 0.000 0.243 86 S C 1.707 176.204 174.600 -0.172 0.000 0.991 86 S CA 0.997 59.112 58.200 -0.142 0.000 0.957 86 S CB -0.126 62.956 63.200 -0.197 0.000 0.756 86 S HN 0.258 nan 8.310 nan 0.000 0.521 87 A N -0.092 122.599 122.820 -0.216 0.000 2.423 87 A HA 0.630 4.950 4.320 0.000 0.000 0.246 87 A C 0.423 177.996 177.584 -0.019 0.000 1.278 87 A CA -0.457 51.480 52.037 -0.168 0.000 0.903 87 A CB -0.235 18.606 19.000 -0.265 0.000 0.997 87 A HN 0.489 nan 8.150 nan 0.000 0.510 88 M N 0.100 119.733 119.600 0.055 0.000 2.409 88 M HA 0.419 4.900 4.480 0.000 0.000 0.329 88 M C -1.913 174.433 176.300 0.077 0.000 1.180 88 M CA -2.352 53.034 55.300 0.144 0.000 1.053 88 M CB 1.425 34.227 32.600 0.337 0.000 1.586 88 M HN -0.094 nan 8.290 nan 0.000 0.461 89 P HA 0.160 nan 4.420 nan 0.000 0.261 89 P C 0.458 177.844 177.300 0.143 0.000 1.268 89 P CA 0.230 63.471 63.100 0.236 0.000 0.833 89 P CB 0.341 32.092 31.700 0.085 0.000 1.231 90 E N 0.944 121.181 120.200 0.061 0.000 2.095 90 E HA -0.005 4.345 4.350 0.000 0.000 0.212 90 E C 1.096 177.705 176.600 0.015 0.000 1.044 90 E CA 2.355 58.775 56.400 0.033 0.000 0.857 90 E CB -0.636 29.076 29.700 0.020 0.000 0.764 90 E HN 0.331 nan 8.360 nan 0.000 0.462 91 G N -2.205 106.583 108.800 -0.020 0.000 2.479 91 G HA2 0.052 4.012 3.960 0.000 0.000 0.686 91 G HA3 0.052 4.012 3.960 0.000 0.000 0.686 91 G C -1.380 173.490 174.900 -0.050 0.000 1.295 91 G CA -0.590 44.429 45.100 -0.135 0.000 0.922 91 G HN 0.351 nan 8.290 nan 0.000 0.582 92 Y N -2.453 117.914 120.300 0.111 0.000 2.581 92 Y HA 0.793 5.344 4.550 0.000 0.000 0.345 92 Y C -0.119 175.873 175.900 0.154 0.000 1.036 92 Y CA -1.976 56.222 58.100 0.163 0.000 1.042 92 Y CB 1.115 39.748 38.460 0.289 0.000 1.289 92 Y HN 0.698 nan 8.280 nan 0.000 0.471 93 V N 2.802 122.964 119.914 0.414 0.000 2.406 93 V HA 0.311 4.431 4.120 0.000 0.000 0.272 93 V C -0.364 175.914 176.094 0.306 0.000 1.043 93 V CA -0.461 62.013 62.300 0.291 0.000 0.915 93 V CB 0.991 32.923 31.823 0.182 0.000 0.988 93 V HN 0.838 nan 8.190 nan 0.000 0.466 94 Q N 4.251 124.228 119.800 0.295 0.000 2.357 94 Q HA 0.413 4.753 4.340 0.000 0.000 0.266 94 Q C -0.776 175.324 176.000 0.166 0.000 1.021 94 Q CA -0.425 55.517 55.803 0.231 0.000 0.784 94 Q CB 1.179 30.097 28.738 0.301 0.000 1.243 94 Q HN 0.800 nan 8.270 nan 0.000 0.465 95 E N 3.703 123.979 120.200 0.127 0.000 2.171 95 E HA 0.511 4.861 4.350 0.000 0.000 0.271 95 E C -0.812 175.850 176.600 0.102 0.000 0.916 95 E CA -0.752 55.708 56.400 0.101 0.000 0.774 95 E CB 2.067 31.815 29.700 0.079 0.000 1.128 95 E HN 0.390 nan 8.360 nan 0.000 0.403 96 R N 0.990 121.543 120.500 0.088 0.000 2.854 96 R HA 0.527 4.868 4.340 0.000 0.000 0.271 96 R C -0.946 175.363 176.300 0.016 0.000 0.994 96 R CA -0.798 55.346 56.100 0.074 0.000 0.945 96 R CB 2.443 32.793 30.300 0.084 0.000 1.194 96 R HN 0.403 nan 8.270 nan 0.000 0.476 97 T N 2.503 117.047 114.554 -0.016 0.000 2.847 97 T HA 0.465 4.815 4.350 0.000 0.000 0.291 97 T C -0.149 174.386 174.700 -0.276 0.000 0.998 97 T CA -0.480 61.519 62.100 -0.169 0.000 0.967 97 T CB 0.800 69.536 68.868 -0.220 0.000 0.954 97 T HN 0.310 nan 8.240 nan 0.000 0.441 98 I N 3.603 123.940 120.570 -0.389 0.000 2.339 98 I HA 0.426 4.596 4.170 0.000 0.000 0.290 98 I C -0.822 174.953 176.117 -0.569 0.000 0.994 98 I CA -0.764 60.203 61.300 -0.555 0.000 1.191 98 I CB 0.994 38.584 38.000 -0.683 0.000 1.343 98 I HN 0.532 nan 8.210 nan 0.000 0.458 99 F N 6.130 125.904 119.950 -0.294 0.000 2.385 99 F HA 0.418 4.945 4.527 0.000 0.000 0.360 99 F C -0.149 175.464 175.800 -0.311 0.000 1.122 99 F CA -0.487 57.392 58.000 -0.201 0.000 1.090 99 F CB 0.619 39.568 39.000 -0.084 0.000 1.150 99 F HN 0.207 nan 8.300 nan 0.000 0.472 100 F N 2.601 122.550 119.950 -0.002 0.000 2.420 100 F HA 0.308 4.835 4.527 0.001 0.000 0.352 100 F C 0.573 176.370 175.800 -0.005 0.000 1.108 100 F CA -0.950 57.045 58.000 -0.010 0.000 1.162 100 F CB 0.845 39.810 39.000 -0.057 0.000 1.118 100 F HN 0.277 nan 8.300 nan 0.000 0.510 101 K N 3.089 123.582 120.400 0.155 0.000 2.484 101 K HA -0.004 4.316 4.320 0.000 0.000 0.280 101 K C 0.117 176.757 176.600 0.066 0.000 1.013 101 K CA 0.394 56.731 56.287 0.084 0.000 1.029 101 K CB -0.006 32.532 32.500 0.064 0.000 0.902 101 K HN 0.625 nan 8.250 nan 0.000 0.481 102 D N 1.940 122.357 120.400 0.028 0.000 2.911 102 D HA -0.223 4.417 4.640 0.000 0.000 0.227 102 D C -0.475 175.821 176.300 -0.006 0.000 1.164 102 D CA 1.488 55.493 54.000 0.009 0.000 0.782 102 D CB -0.591 40.218 40.800 0.014 0.000 1.094 102 D HN 0.715 nan 8.370 nan 0.000 0.425 103 D N -2.389 117.994 120.400 -0.029 0.000 3.309 103 D HA 0.539 5.179 4.640 0.000 0.000 0.335 103 D C 0.627 176.733 176.300 -0.324 0.000 1.393 103 D CA 0.251 54.170 54.000 -0.135 0.000 0.963 103 D CB 0.371 41.127 40.800 -0.074 0.000 1.431 103 D HN 0.025 nan 8.370 nan 0.000 0.583 104 G N -0.774 107.470 108.800 -0.927 0.000 2.525 104 G HA2 0.513 4.473 3.960 0.000 0.000 0.287 104 G HA3 0.513 4.473 3.960 0.000 0.000 0.287 104 G C -0.523 173.913 174.900 -0.774 0.000 1.350 104 G CA -0.309 44.013 45.100 -1.296 0.000 1.039 104 G HN 0.644 nan 8.290 nan 0.000 0.513 105 N N -2.684 115.762 118.700 -0.423 0.000 2.229 105 N HA 0.465 5.205 4.740 0.000 0.000 0.298 105 N C -1.804 173.909 175.510 0.338 0.000 1.114 105 N CA -0.828 52.195 53.050 -0.044 0.000 0.776 105 N CB 1.757 40.055 38.487 -0.315 0.000 1.501 105 N HN 0.299 nan 8.380 nan 0.000 0.474 106 Y N 0.346 120.760 120.300 0.190 0.000 2.342 106 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 106 Y C 0.006 175.878 175.900 -0.046 0.000 1.067 106 Y CA -1.069 57.119 58.100 0.146 0.000 1.128 106 Y CB 1.516 40.101 38.460 0.209 0.000 1.200 106 Y HN 0.446 nan 8.280 nan 0.000 0.464 107 K N 2.093 122.567 120.400 0.123 0.000 2.323 107 K HA 0.557 4.877 4.320 0.000 0.000 0.259 107 K C -0.543 176.077 176.600 0.033 0.000 0.947 107 K CA -0.636 55.667 56.287 0.026 0.000 0.819 107 K CB 1.692 34.189 32.500 -0.003 0.000 1.109 107 K HN 0.746 nan 8.250 nan 0.000 0.429 108 T N -0.049 114.527 114.554 0.036 0.000 2.893 108 T HA 0.529 4.879 4.350 0.000 0.000 0.291 108 T C -0.646 174.083 174.700 0.049 0.000 1.028 108 T CA -1.026 61.096 62.100 0.036 0.000 0.995 108 T CB 2.001 70.903 68.868 0.057 0.000 1.051 108 T HN 0.538 nan 8.240 nan 0.000 0.470 109 R N 0.869 121.395 120.500 0.044 0.000 2.575 109 R HA 0.744 5.085 4.340 0.000 0.000 0.293 109 R C -1.548 174.794 176.300 0.069 0.000 0.983 109 R CA -0.648 55.489 56.100 0.061 0.000 0.887 109 R CB 1.726 32.054 30.300 0.046 0.000 1.184 109 R HN 1.044 nan 8.270 nan 0.000 0.445 110 A N 3.327 126.209 122.820 0.104 0.000 2.539 110 A HA 0.519 4.839 4.320 0.000 0.000 0.296 110 A C -1.440 176.223 177.584 0.132 0.000 1.073 110 A CA -0.743 51.361 52.037 0.113 0.000 0.700 110 A CB 1.920 21.003 19.000 0.138 0.000 1.296 110 A HN 0.755 nan 8.150 nan 0.000 0.405 111 E N 0.259 120.517 120.200 0.096 0.000 2.176 111 E HA 0.549 4.899 4.350 0.000 0.000 0.267 111 E C -1.454 175.159 176.600 0.021 0.000 0.893 111 E CA -0.591 55.852 56.400 0.072 0.000 0.761 111 E CB 2.304 32.031 29.700 0.046 0.000 1.133 111 E HN 0.342 nan 8.360 nan 0.000 0.409 112 V N 5.148 125.018 119.914 -0.074 0.000 2.407 112 V HA 0.457 4.577 4.120 0.000 0.000 0.291 112 V C -0.186 175.699 176.094 -0.349 0.000 1.018 112 V CA -0.458 61.708 62.300 -0.223 0.000 0.842 112 V CB 0.972 32.599 31.823 -0.325 0.000 0.996 112 V HN 0.660 nan 8.190 nan 0.000 0.426 113 K N 3.466 123.725 120.400 -0.235 0.000 2.614 113 K HA 0.507 4.827 4.320 0.000 0.000 0.293 113 K C -1.784 174.696 176.600 -0.200 0.000 1.045 113 K CA -0.854 55.319 56.287 -0.190 0.000 0.880 113 K CB 1.535 33.995 32.500 -0.068 0.000 1.552 113 K HN 0.198 nan 8.250 nan 0.000 0.404 114 F N 1.925 121.847 119.950 -0.047 0.000 2.411 114 F HA 0.234 4.762 4.527 0.000 0.000 0.350 114 F C 0.329 176.114 175.800 -0.026 0.000 1.114 114 F CA -0.202 57.775 58.000 -0.038 0.000 1.135 114 F CB 1.224 40.183 39.000 -0.068 0.000 1.120 114 F HN 0.258 nan 8.300 nan 0.000 0.495 115 E N 3.778 124.078 120.200 0.166 0.000 2.042 115 E HA 0.345 4.695 4.350 0.000 0.000 0.260 115 E C 0.965 177.638 176.600 0.122 0.000 0.975 115 E CA 0.122 56.585 56.400 0.106 0.000 0.799 115 E CB 0.758 30.494 29.700 0.060 0.000 1.131 115 E HN 0.897 nan 8.360 nan 0.000 0.423 116 G N 4.701 113.560 108.800 0.099 0.000 2.601 116 G HA2 -0.359 3.602 3.960 0.000 0.000 0.306 116 G HA3 -0.359 3.602 3.960 0.000 0.000 0.306 116 G C 0.529 175.467 174.900 0.064 0.000 1.172 116 G CA 0.453 45.584 45.100 0.051 0.000 0.966 116 G HN 0.523 nan 8.290 nan 0.000 0.542 117 D N 1.134 121.583 120.400 0.081 0.000 2.398 117 D HA 0.287 4.928 4.640 0.000 0.000 0.210 117 D C 0.724 177.181 176.300 0.261 0.000 1.094 117 D CA 0.817 54.867 54.000 0.083 0.000 0.839 117 D CB 0.438 41.243 40.800 0.009 0.000 0.963 117 D HN 0.307 nan 8.370 nan 0.000 0.506 118 T N 1.481 116.190 114.554 0.258 0.000 2.829 118 T HA 0.242 4.592 4.350 0.000 0.000 0.282 118 T C -0.166 174.611 174.700 0.129 0.000 0.990 118 T CA -0.546 61.668 62.100 0.191 0.000 1.028 118 T CB 1.852 70.773 68.868 0.089 0.000 0.951 118 T HN -0.104 nan 8.240 nan 0.000 0.460 119 L N 5.256 126.462 121.223 -0.028 0.000 2.281 119 L HA 0.528 4.868 4.340 0.000 0.000 0.285 119 L C -0.942 175.874 176.870 -0.090 0.000 1.074 119 L CA -0.157 54.499 54.840 -0.307 0.000 0.817 119 L CB 0.610 42.588 42.059 -0.136 0.000 1.168 119 L HN 0.382 nan 8.230 nan 0.000 0.434 120 V N 5.665 125.508 119.914 -0.117 0.000 2.487 120 V HA 0.354 4.474 4.120 0.000 0.000 0.298 120 V C -0.201 175.885 176.094 -0.013 0.000 1.028 120 V CA -0.839 61.443 62.300 -0.030 0.000 0.860 120 V CB 2.042 33.858 31.823 -0.011 0.000 0.991 120 V HN 0.763 nan 8.190 nan 0.000 0.427 121 N N 4.520 123.244 118.700 0.041 0.000 2.501 121 N HA 0.402 5.142 4.740 0.000 0.000 0.245 121 N C -0.520 175.036 175.510 0.076 0.000 0.974 121 N CA -0.396 52.698 53.050 0.073 0.000 0.941 121 N CB 0.768 39.331 38.487 0.127 0.000 1.122 121 N HN 0.548 nan 8.380 nan 0.000 0.507 122 R N 3.512 124.047 120.500 0.059 0.000 2.295 122 R HA 0.523 4.863 4.340 0.000 0.000 0.324 122 R C -0.557 175.775 176.300 0.053 0.000 0.968 122 R CA -0.592 55.538 56.100 0.050 0.000 0.837 122 R CB 1.044 31.364 30.300 0.033 0.000 1.133 122 R HN 0.492 nan 8.270 nan 0.000 0.450 123 I N 1.089 121.684 120.570 0.042 0.000 2.498 123 I HA 0.266 4.436 4.170 0.000 0.000 0.290 123 I C -0.239 175.867 176.117 -0.018 0.000 1.032 123 I CA -0.601 60.717 61.300 0.030 0.000 1.073 123 I CB 2.253 40.278 38.000 0.042 0.000 1.251 123 I HN 0.461 nan 8.210 nan 0.000 0.426 124 E N 6.290 126.477 120.200 -0.021 0.000 2.134 124 E HA 0.583 4.933 4.350 0.000 0.000 0.278 124 E C -1.537 175.022 176.600 -0.068 0.000 0.959 124 E CA -0.687 55.678 56.400 -0.058 0.000 0.783 124 E CB 1.713 31.390 29.700 -0.037 0.000 1.095 124 E HN 0.544 nan 8.360 nan 0.000 0.399 125 L N 4.244 125.387 121.223 -0.132 0.000 2.362 125 L HA 0.590 4.930 4.340 0.000 0.000 0.275 125 L C -1.393 175.387 176.870 -0.149 0.000 0.998 125 L CA -0.762 53.989 54.840 -0.147 0.000 0.820 125 L CB 1.197 43.125 42.059 -0.218 0.000 1.270 125 L HN 0.263 nan 8.230 nan 0.000 0.415 126 K N 3.322 123.674 120.400 -0.079 0.000 2.463 126 K HA 0.712 5.032 4.320 0.000 0.000 0.255 126 K C -0.805 175.838 176.600 0.073 0.000 0.942 126 K CA -0.358 55.919 56.287 -0.017 0.000 0.814 126 K CB 1.940 34.442 32.500 0.004 0.000 1.122 126 K HN 0.665 nan 8.250 nan 0.000 0.425 127 G N 5.104 113.981 108.800 0.129 0.000 2.487 127 G HA2 0.628 4.588 3.960 0.000 0.000 0.314 127 G HA3 0.628 4.588 3.960 0.000 0.000 0.314 127 G C -0.614 174.508 174.900 0.370 0.000 1.267 127 G CA -0.744 44.581 45.100 0.376 0.000 0.937 127 G HN 0.688 nan 8.290 nan 0.000 0.481 128 I N -1.181 119.613 120.570 0.373 0.000 3.067 128 I HA 0.716 4.886 4.170 0.000 0.000 0.312 128 I C -0.469 175.749 176.117 0.169 0.000 1.073 128 I CA -1.096 60.353 61.300 0.247 0.000 1.016 128 I CB 2.375 40.445 38.000 0.117 0.000 1.227 128 I HN 0.360 nan 8.210 nan 0.000 0.456 129 D N 0.834 121.293 120.400 0.099 0.000 2.800 129 D HA -0.199 4.441 4.640 0.000 0.000 0.232 129 D C -0.956 175.266 176.300 -0.129 0.000 1.137 129 D CA 1.132 55.120 54.000 -0.021 0.000 0.718 129 D CB -1.330 39.422 40.800 -0.080 0.000 1.084 129 D HN 0.404 nan 8.370 nan 0.000 0.432 130 F N 0.652 120.606 119.950 0.007 0.000 2.399 130 F HA 0.284 4.811 4.527 0.001 0.000 0.334 130 F C 1.484 177.264 175.800 -0.032 0.000 1.097 130 F CA -0.578 57.402 58.000 -0.034 0.000 1.076 130 F CB 0.998 39.956 39.000 -0.071 0.000 1.162 130 F HN -0.401 nan 8.300 nan 0.000 0.495 131 K N 3.070 123.538 120.400 0.114 0.000 2.339 131 K HA 0.050 4.370 4.320 0.000 0.000 0.286 131 K C 0.714 177.346 176.600 0.054 0.000 1.050 131 K CA -0.305 56.017 56.287 0.059 0.000 0.956 131 K CB 0.813 33.327 32.500 0.023 0.000 0.990 131 K HN 0.593 nan 8.250 nan 0.000 0.475 132 E N 1.541 121.765 120.200 0.039 0.000 2.267 132 E HA -0.194 4.156 4.350 0.000 0.000 0.197 132 E C 0.391 176.981 176.600 -0.016 0.000 0.998 132 E CA 1.347 57.755 56.400 0.012 0.000 0.830 132 E CB 0.125 29.842 29.700 0.028 0.000 0.751 132 E HN 0.547 nan 8.360 nan 0.000 0.491 133 D N -0.351 120.045 120.400 -0.006 0.000 2.538 133 D HA 0.131 4.771 4.640 0.000 0.000 0.231 133 D C 0.419 176.710 176.300 -0.015 0.000 1.229 133 D CA -0.068 53.924 54.000 -0.014 0.000 0.828 133 D CB 0.191 40.989 40.800 -0.004 0.000 1.035 133 D HN 0.034 nan 8.370 nan 0.000 0.495 134 G N -0.327 108.464 108.800 -0.015 0.000 2.588 134 G HA2 -0.031 3.929 3.960 0.000 0.000 0.278 134 G HA3 -0.031 3.929 3.960 0.000 0.000 0.278 134 G C 1.094 175.968 174.900 -0.044 0.000 1.307 134 G CA -0.407 44.686 45.100 -0.011 0.000 1.016 134 G HN 0.081 nan 8.290 nan 0.000 0.503 135 N N -0.756 117.922 118.700 -0.038 0.000 2.188 135 N HA -0.103 4.637 4.740 0.000 0.000 0.184 135 N C 2.174 177.594 175.510 -0.150 0.000 1.018 135 N CA 0.795 53.810 53.050 -0.059 0.000 0.858 135 N CB -0.180 38.295 38.487 -0.020 0.000 0.989 135 N HN 0.377 nan 8.380 nan 0.000 0.426 136 I N 1.063 121.506 120.570 -0.212 0.000 2.130 136 I HA -0.135 4.035 4.170 0.000 0.000 0.234 136 I C 2.216 178.019 176.117 -0.522 0.000 1.067 136 I CA 0.798 61.855 61.300 -0.405 0.000 1.339 136 I CB -0.650 37.021 38.000 -0.547 0.000 1.073 136 I HN 0.007 nan 8.210 nan 0.000 0.405 137 L N 0.193 121.167 121.223 -0.414 0.000 2.265 137 L HA -0.094 4.246 4.340 0.000 0.000 0.215 137 L C 2.132 178.776 176.870 -0.376 0.000 1.117 137 L CA 1.167 55.741 54.840 -0.443 0.000 0.782 137 L CB -0.919 40.979 42.059 -0.267 0.000 0.914 137 L HN 0.435 nan 8.230 nan 0.000 0.441 138 G N -2.992 105.659 108.800 -0.248 0.000 3.042 138 G HA2 -0.053 3.908 3.960 0.000 0.000 0.212 138 G HA3 -0.053 3.908 3.960 0.000 0.000 0.212 138 G C 0.249 175.126 174.900 -0.038 0.000 1.166 138 G CA -0.288 44.745 45.100 -0.112 0.000 0.767 138 G HN 0.507 nan 8.290 nan 0.000 0.546 139 H N -0.321 118.681 119.070 -0.112 0.000 2.680 139 H HA -0.112 4.444 4.556 0.000 0.000 0.328 139 H C 0.651 175.951 175.328 -0.046 0.000 1.139 139 H CA 1.221 57.213 56.048 -0.092 0.000 1.124 139 H CB -1.116 28.590 29.762 -0.093 0.000 1.584 139 H HN 0.470 nan 8.280 nan 0.000 0.410 140 K N 0.641 121.054 120.400 0.021 0.000 2.414 140 K HA 0.285 4.605 4.320 0.000 0.000 0.204 140 K C 0.881 177.510 176.600 0.048 0.000 1.026 140 K CA -0.130 56.177 56.287 0.034 0.000 1.108 140 K CB 1.123 33.631 32.500 0.013 0.000 0.855 140 K HN 0.162 nan 8.250 nan 0.000 0.517 141 L N 1.798 123.055 121.223 0.057 0.000 2.395 141 L HA 0.215 4.555 4.340 0.000 0.000 0.269 141 L C 0.432 177.382 176.870 0.134 0.000 1.133 141 L CA -0.259 54.634 54.840 0.089 0.000 0.812 141 L CB 0.760 42.864 42.059 0.074 0.000 1.125 141 L HN 0.137 nan 8.230 nan 0.000 0.452 142 E N 0.715 120.998 120.200 0.139 0.000 2.366 142 E HA 0.020 4.370 4.350 0.000 0.000 0.266 142 E C -1.010 175.725 176.600 0.224 0.000 1.051 142 E CA -0.338 56.156 56.400 0.158 0.000 0.884 142 E CB 0.787 30.557 29.700 0.117 0.000 1.006 142 E HN 0.294 nan 8.360 nan 0.000 0.417 143 Y N 5.114 125.476 120.300 0.104 0.000 2.530 143 Y HA 0.059 4.610 4.550 0.001 0.000 0.340 143 Y C -0.700 175.274 175.900 0.124 0.000 1.247 143 Y CA -0.131 58.041 58.100 0.120 0.000 1.727 143 Y CB -0.919 37.589 38.460 0.081 0.000 1.613 143 Y HN 0.534 nan 8.280 nan 0.000 0.464 144 N N 1.874 120.551 118.700 -0.039 0.000 3.465 144 N HA 0.258 4.998 4.740 0.000 0.000 0.244 144 N C -2.434 173.155 175.510 0.131 0.000 1.454 144 N CA -1.061 51.972 53.050 -0.028 0.000 0.865 144 N CB 0.894 39.395 38.487 0.024 0.000 1.439 144 N HN 0.179 nan 8.380 nan 0.000 0.480 145 Y N -0.628 119.662 120.300 -0.017 0.000 2.544 145 Y HA 0.550 5.100 4.550 0.000 0.000 0.342 145 Y C -1.083 174.829 175.900 0.020 0.000 1.062 145 Y CA -0.685 57.439 58.100 0.039 0.000 1.023 145 Y CB 1.854 40.337 38.460 0.039 0.000 1.308 145 Y HN 0.645 nan 8.280 nan 0.000 0.457 146 N N 0.526 119.129 118.700 -0.162 0.000 2.530 146 N HA 0.478 5.218 4.740 0.000 0.000 0.283 146 N C -1.463 173.853 175.510 -0.324 0.000 1.238 146 N CA -0.608 52.289 53.050 -0.254 0.000 0.971 146 N CB 1.668 39.899 38.487 -0.426 0.000 1.195 146 N HN 0.458 nan 8.380 nan 0.000 0.583 147 S N -0.262 115.130 115.700 -0.513 0.000 2.456 147 S HA 0.475 4.945 4.470 0.000 0.000 0.316 147 S C -0.931 173.350 174.600 -0.532 0.000 1.089 147 S CA -0.601 57.401 58.200 -0.330 0.000 1.101 147 S CB 0.449 63.561 63.200 -0.147 0.000 0.995 147 S HN 0.438 nan 8.310 nan 0.000 0.468 148 H N 0.895 119.919 119.070 -0.076 0.000 2.855 148 H HA 0.553 5.109 4.556 0.000 0.000 0.363 148 H C -0.683 174.511 175.328 -0.223 0.000 1.185 148 H CA -1.104 54.862 56.048 -0.137 0.000 1.174 148 H CB 0.829 30.520 29.762 -0.119 0.000 1.857 148 H HN 0.349 nan 8.280 nan 0.000 0.565 149 N N 0.674 119.250 118.700 -0.208 0.000 2.476 149 N HA 0.230 4.970 4.740 0.000 0.000 0.257 149 N C -1.137 173.934 175.510 -0.733 0.000 0.970 149 N CA -0.468 52.256 53.050 -0.544 0.000 0.938 149 N CB 1.730 39.678 38.487 -0.898 0.000 1.144 149 N HN 0.228 nan 8.380 nan 0.000 0.500 150 V N 3.995 123.551 119.914 -0.596 0.000 2.372 150 V HA 0.169 4.290 4.120 0.000 0.000 0.261 150 V C -0.464 175.405 176.094 -0.375 0.000 1.055 150 V CA -0.477 61.468 62.300 -0.591 0.000 0.930 150 V CB -0.865 30.556 31.823 -0.669 0.000 1.031 150 V HN 0.423 nan 8.190 nan 0.000 0.479 151 Y N 5.368 125.674 120.300 0.011 0.000 2.404 151 Y HA 0.509 5.060 4.550 0.000 0.000 0.344 151 Y C 0.452 176.339 175.900 -0.022 0.000 0.995 151 Y CA -0.449 57.660 58.100 0.016 0.000 1.201 151 Y CB 0.460 38.929 38.460 0.014 0.000 1.151 151 Y HN 0.446 nan 8.280 nan 0.000 0.517 152 I N 4.907 125.469 120.570 -0.014 0.000 2.525 152 I HA 0.560 4.730 4.170 0.000 0.000 0.301 152 I C -0.229 175.845 176.117 -0.072 0.000 0.992 152 I CA -0.865 60.365 61.300 -0.116 0.000 1.162 152 I CB 1.896 39.695 38.000 -0.334 0.000 1.332 152 I HN 0.614 nan 8.210 nan 0.000 0.458 153 M N 3.878 123.461 119.600 -0.029 0.000 2.562 153 M HA 0.641 5.121 4.480 0.000 0.000 0.281 153 M C -1.936 174.354 176.300 -0.017 0.000 1.195 153 M CA -0.479 54.830 55.300 0.015 0.000 0.888 153 M CB 2.128 34.744 32.600 0.025 0.000 1.731 153 M HN 0.641 nan 8.290 nan 0.000 0.493 154 A N 1.759 124.584 122.820 0.010 0.000 2.310 154 A HA 0.531 4.851 4.320 0.000 0.000 0.299 154 A C -0.938 176.634 177.584 -0.021 0.000 1.147 154 A CA -0.256 51.772 52.037 -0.015 0.000 0.818 154 A CB 0.502 19.521 19.000 0.031 0.000 1.096 154 A HN 0.743 nan 8.150 nan 0.000 0.495 155 D N 1.795 122.166 120.400 -0.047 0.000 2.460 155 D HA 0.245 4.885 4.640 0.000 0.000 0.268 155 D C 0.848 177.144 176.300 -0.006 0.000 1.153 155 D CA -0.183 53.801 54.000 -0.025 0.000 0.929 155 D CB 0.489 41.265 40.800 -0.041 0.000 1.015 155 D HN 0.555 nan 8.370 nan 0.000 0.502 156 K N 0.685 121.091 120.400 0.010 0.000 2.152 156 K HA -0.183 4.137 4.320 0.000 0.000 0.206 156 K C 1.710 178.324 176.600 0.023 0.000 1.048 156 K CA 1.150 57.451 56.287 0.023 0.000 0.933 156 K CB 0.281 32.796 32.500 0.026 0.000 0.721 156 K HN 0.369 nan 8.250 nan 0.000 0.447 157 Q N 0.397 120.208 119.800 0.018 0.000 2.170 157 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 157 Q C 0.876 176.890 176.000 0.023 0.000 0.976 157 Q CA 1.328 57.143 55.803 0.020 0.000 0.858 157 Q CB 0.299 29.047 28.738 0.017 0.000 0.907 157 Q HN 0.163 nan 8.270 nan 0.000 0.433 158 K N -0.287 120.125 120.400 0.021 0.000 2.373 158 K HA 0.083 4.403 4.320 0.000 0.000 0.202 158 K C -0.058 176.569 176.600 0.045 0.000 1.025 158 K CA -0.021 56.283 56.287 0.028 0.000 1.115 158 K CB 0.481 32.992 32.500 0.018 0.000 0.858 158 K HN 0.083 nan 8.250 nan 0.000 0.525 159 N N 0.975 119.704 118.700 0.048 0.000 2.725 159 N HA -0.186 4.554 4.740 0.000 0.000 0.251 159 N C -0.514 175.072 175.510 0.128 0.000 1.031 159 N CA 1.053 54.152 53.050 0.082 0.000 0.720 159 N CB -0.889 37.651 38.487 0.088 0.000 0.930 159 N HN 0.521 nan 8.380 nan 0.000 0.543 160 G N -0.995 107.819 108.800 0.024 0.000 2.677 160 G HA2 0.630 4.590 3.960 0.000 0.000 0.283 160 G HA3 0.630 4.590 3.960 0.000 0.000 0.283 160 G C -0.977 173.700 174.900 -0.371 0.000 1.221 160 G CA -0.310 44.689 45.100 -0.168 0.000 0.851 160 G HN 0.651 nan 8.290 nan 0.000 0.504 161 I N -2.087 118.127 120.570 -0.592 0.000 2.608 161 I HA 0.722 4.892 4.170 0.000 0.000 0.295 161 I C -0.875 175.096 176.117 -0.243 0.000 1.049 161 I CA -1.043 59.995 61.300 -0.438 0.000 1.063 161 I CB 2.556 40.175 38.000 -0.635 0.000 1.248 161 I HN 0.221 nan 8.210 nan 0.000 0.424 162 K N 4.090 124.419 120.400 -0.118 0.000 2.211 162 K HA 0.689 5.009 4.320 0.000 0.000 0.275 162 K C -1.227 175.374 176.600 0.001 0.000 1.024 162 K CA -0.574 55.695 56.287 -0.030 0.000 0.887 162 K CB 1.994 34.500 32.500 0.009 0.000 1.084 162 K HN 0.540 nan 8.250 nan 0.000 0.463 163 V N 4.447 124.395 119.914 0.057 0.000 2.823 163 V HA 0.457 4.577 4.120 0.000 0.000 0.312 163 V C -0.695 175.502 176.094 0.172 0.000 1.072 163 V CA -0.895 61.481 62.300 0.127 0.000 0.937 163 V CB 2.009 33.935 31.823 0.172 0.000 1.013 163 V HN 1.013 nan 8.190 nan 0.000 0.430 164 N N 3.151 121.989 118.700 0.231 0.000 2.446 164 N HA 0.652 5.392 4.740 0.000 0.000 0.272 164 N C -1.424 174.274 175.510 0.313 0.000 1.127 164 N CA -0.455 52.663 53.050 0.114 0.000 0.896 164 N CB 3.087 41.515 38.487 -0.099 0.000 1.658 164 N HN 0.595 nan 8.380 nan 0.000 0.483 165 F N -1.602 118.283 119.950 -0.109 0.000 2.978 165 F HA 0.615 5.142 4.527 0.000 0.000 0.324 165 F C -1.958 173.755 175.800 -0.146 0.000 1.157 165 F CA -1.025 56.916 58.000 -0.098 0.000 0.879 165 F CB 1.060 39.954 39.000 -0.177 0.000 1.364 165 F HN 0.354 nan 8.300 nan 0.000 0.465 166 K N 1.828 122.221 120.400 -0.011 0.000 2.545 166 K HA 0.575 4.895 4.320 0.000 0.000 0.252 166 K C -1.366 175.163 176.600 -0.119 0.000 0.948 166 K CA -0.535 55.681 56.287 -0.119 0.000 0.827 166 K CB 1.722 34.198 32.500 -0.040 0.000 1.128 166 K HN 0.493 nan 8.250 nan 0.000 0.429 167 I N 3.252 123.634 120.570 -0.314 0.000 2.474 167 I HA 0.226 4.397 4.170 0.000 0.000 0.287 167 I C 0.208 176.148 176.117 -0.295 0.000 1.048 167 I CA -0.357 60.620 61.300 -0.538 0.000 1.383 167 I CB 1.093 38.722 38.000 -0.618 0.000 1.412 167 I HN 0.476 nan 8.210 nan 0.000 0.531 168 R N 5.714 126.146 120.500 -0.114 0.000 2.246 168 R HA 0.344 4.684 4.340 0.000 0.000 0.332 168 R C -0.638 175.536 176.300 -0.210 0.000 0.974 168 R CA -0.628 55.417 56.100 -0.091 0.000 0.837 168 R CB 0.947 31.240 30.300 -0.012 0.000 1.145 168 R HN 0.483 nan 8.270 nan 0.000 0.467 169 H N 2.286 121.358 119.070 0.003 0.000 2.604 169 H HA 0.154 4.710 4.556 0.000 0.000 0.306 169 H C -0.158 175.181 175.328 0.018 0.000 1.075 169 H CA -0.643 55.406 56.048 0.001 0.000 1.357 169 H CB 0.983 30.793 29.762 0.080 0.000 1.426 169 H HN 0.327 nan 8.280 nan 0.000 0.470 170 N N 3.179 121.944 118.700 0.108 0.000 2.452 170 N HA 0.023 4.763 4.740 0.000 0.000 0.266 170 N C 0.046 175.618 175.510 0.103 0.000 1.209 170 N CA -0.125 52.973 53.050 0.081 0.000 0.929 170 N CB 0.516 39.035 38.487 0.054 0.000 1.063 170 N HN 0.383 nan 8.380 nan 0.000 0.472 171 I N 1.311 121.931 120.570 0.084 0.000 2.488 171 I HA 0.048 4.218 4.170 0.000 0.000 0.299 171 I C 1.897 178.049 176.117 0.059 0.000 0.984 171 I CA -0.543 60.800 61.300 0.072 0.000 1.250 171 I CB 1.023 39.061 38.000 0.062 0.000 1.389 171 I HN 0.559 nan 8.210 nan 0.000 0.488 172 E N 2.572 122.806 120.200 0.056 0.000 2.409 172 E HA -0.191 4.160 4.350 0.000 0.000 0.198 172 E C 0.246 176.869 176.600 0.038 0.000 1.024 172 E CA 0.935 57.365 56.400 0.050 0.000 0.861 172 E CB -0.202 29.529 29.700 0.052 0.000 0.788 172 E HN 0.711 nan 8.360 nan 0.000 0.521 173 D N -0.024 120.397 120.400 0.034 0.000 2.328 173 D HA 0.068 4.708 4.640 0.000 0.000 0.221 173 D C 1.320 177.635 176.300 0.025 0.000 1.072 173 D CA 0.560 54.576 54.000 0.027 0.000 0.850 173 D CB 0.479 41.293 40.800 0.023 0.000 0.922 173 D HN 0.326 nan 8.370 nan 0.000 0.516 174 G N 0.346 109.163 108.800 0.029 0.000 2.254 174 G HA2 -0.288 3.672 3.960 0.000 0.000 0.225 174 G HA3 -0.288 3.672 3.960 0.000 0.000 0.225 174 G C 0.507 175.422 174.900 0.025 0.000 1.003 174 G CA 0.325 45.440 45.100 0.024 0.000 0.622 174 G HN 0.787 nan 8.290 nan 0.000 0.507 175 S N -0.472 115.246 115.700 0.029 0.000 2.634 175 S HA 0.729 5.199 4.470 0.000 0.000 0.261 175 S C 0.280 174.904 174.600 0.040 0.000 1.271 175 S CA 0.222 58.441 58.200 0.031 0.000 0.985 175 S CB 2.069 65.288 63.200 0.031 0.000 0.968 175 S HN 1.959 nan 8.310 nan 0.000 0.568 176 V N 0.149 120.088 119.914 0.041 0.000 2.789 176 V HA 0.647 4.767 4.120 0.000 0.000 0.311 176 V C -1.052 175.085 176.094 0.072 0.000 1.073 176 V CA -0.730 61.604 62.300 0.056 0.000 0.921 176 V CB 1.624 33.468 31.823 0.035 0.000 1.009 176 V HN 1.121 nan 8.190 nan 0.000 0.426 177 Q N 3.997 123.867 119.800 0.116 0.000 2.307 177 Q HA 0.655 4.995 4.340 0.000 0.000 0.262 177 Q C -1.617 174.481 176.000 0.162 0.000 0.961 177 Q CA -0.697 55.193 55.803 0.146 0.000 0.882 177 Q CB 1.725 30.576 28.738 0.190 0.000 1.264 177 Q HN 0.852 nan 8.270 nan 0.000 0.446 178 L N 3.144 124.430 121.223 0.104 0.000 2.331 178 L HA 0.533 4.873 4.340 0.000 0.000 0.278 178 L C -0.197 176.706 176.870 0.056 0.000 1.106 178 L CA 0.044 54.919 54.840 0.059 0.000 0.824 178 L CB 1.443 43.513 42.059 0.019 0.000 1.142 178 L HN 0.727 nan 8.230 nan 0.000 0.443 179 A N 2.058 124.872 122.820 -0.011 0.000 2.322 179 A HA 0.386 4.706 4.320 0.000 0.000 0.327 179 A C -0.542 176.977 177.584 -0.109 0.000 1.394 179 A CA -0.554 51.336 52.037 -0.244 0.000 0.921 179 A CB -0.002 18.768 19.000 -0.382 0.000 1.153 179 A HN 0.634 nan 8.150 nan 0.000 0.523 180 D N 1.959 122.309 120.400 -0.083 0.000 2.338 180 D HA 0.275 4.915 4.640 0.000 0.000 0.255 180 D C -0.317 175.959 176.300 -0.040 0.000 1.237 180 D CA 0.446 54.427 54.000 -0.031 0.000 0.883 180 D CB 0.110 40.959 40.800 0.082 0.000 1.087 180 D HN 0.547 nan 8.370 nan 0.000 0.485 181 H N 2.828 121.569 119.070 -0.550 0.000 2.473 181 H HA 0.360 4.916 4.556 0.000 0.000 0.327 181 H C -0.731 174.240 175.328 -0.595 0.000 1.105 181 H CA -0.090 55.591 56.048 -0.611 0.000 1.280 181 H CB 0.561 29.526 29.762 -1.328 0.000 1.450 181 H HN 0.361 nan 8.280 nan 0.000 0.492 182 Y N 1.173 121.436 120.300 -0.061 0.000 2.361 182 Y HA 0.308 4.858 4.550 0.000 0.000 0.337 182 Y C -0.089 175.835 175.900 0.039 0.000 0.965 182 Y CA -0.713 57.400 58.100 0.022 0.000 1.091 182 Y CB 1.805 40.312 38.460 0.078 0.000 1.182 182 Y HN 0.543 nan 8.280 nan 0.000 0.450 183 Q N 3.203 123.115 119.800 0.186 0.000 2.359 183 Q HA 0.503 4.843 4.340 0.000 0.000 0.274 183 Q C -1.846 174.222 176.000 0.113 0.000 1.074 183 Q CA -0.896 55.006 55.803 0.165 0.000 0.810 183 Q CB 2.131 31.011 28.738 0.237 0.000 1.342 183 Q HN 0.669 nan 8.270 nan 0.000 0.427 184 Q N 2.564 122.414 119.800 0.084 0.000 2.337 184 Q HA 0.474 4.814 4.340 0.000 0.000 0.270 184 Q C -1.473 174.530 176.000 0.004 0.000 1.043 184 Q CA -0.849 54.971 55.803 0.027 0.000 0.794 184 Q CB 2.214 30.976 28.738 0.040 0.000 1.281 184 Q HN 0.599 nan 8.270 nan 0.000 0.446 185 N N 1.041 119.677 118.700 -0.108 0.000 2.346 185 N HA 0.476 5.217 4.740 0.000 0.000 0.289 185 N C -1.377 174.064 175.510 -0.115 0.000 1.027 185 N CA -0.328 52.639 53.050 -0.138 0.000 0.864 185 N CB 1.974 40.225 38.487 -0.394 0.000 1.370 185 N HN 0.462 nan 8.380 nan 0.000 0.481 186 T N -1.277 113.346 114.554 0.116 0.000 2.893 186 T HA 0.625 4.976 4.350 0.000 0.000 0.291 186 T C -2.995 171.915 174.700 0.350 0.000 1.028 186 T CA -2.140 60.083 62.100 0.206 0.000 0.995 186 T CB 2.268 71.212 68.868 0.126 0.000 1.051 186 T HN 0.130 nan 8.240 nan 0.000 0.470 187 P HA 0.325 nan 4.420 nan 0.000 0.275 187 P C 0.627 178.026 177.300 0.165 0.000 1.227 187 P CA -0.519 62.730 63.100 0.248 0.000 0.781 187 P CB 1.134 32.921 31.700 0.146 0.000 0.906 188 I N 0.985 121.635 120.570 0.133 0.000 2.333 188 I HA -0.048 4.122 4.170 0.000 0.000 0.246 188 I C 1.668 177.823 176.117 0.063 0.000 1.106 188 I CA 1.308 62.662 61.300 0.091 0.000 1.411 188 I CB -0.484 37.556 38.000 0.067 0.000 1.082 188 I HN 0.462 nan 8.210 nan 0.000 0.420 189 G N -0.306 108.523 108.800 0.049 0.000 2.583 189 G HA2 0.137 4.098 3.960 0.000 0.000 0.280 189 G HA3 0.137 4.098 3.960 0.000 0.000 0.280 189 G C -0.359 174.562 174.900 0.034 0.000 1.376 189 G CA -0.143 44.978 45.100 0.034 0.000 1.043 189 G HN 0.088 nan 8.290 nan 0.000 0.538 190 D N -0.993 119.421 120.400 0.023 0.000 2.441 190 D HA 0.169 4.809 4.640 0.000 0.000 0.210 190 D C 1.543 177.851 176.300 0.013 0.000 1.102 190 D CA 0.111 54.125 54.000 0.023 0.000 0.840 190 D CB 0.149 40.961 40.800 0.021 0.000 0.990 190 D HN 0.514 nan 8.370 nan 0.000 0.505 191 G N 2.716 111.518 108.800 0.003 0.000 2.109 191 G HA2 0.114 4.074 3.960 0.000 0.000 0.249 191 G HA3 0.114 4.074 3.960 0.000 0.000 0.249 191 G C -2.198 172.695 174.900 -0.013 0.000 1.126 191 G CA -0.569 44.526 45.100 -0.008 0.000 0.923 191 G HN -0.005 nan 8.290 nan 0.000 0.439 192 P HA 0.198 nan 4.420 nan 0.000 0.265 192 P C 0.291 177.576 177.300 -0.026 0.000 1.187 192 P CA -0.198 62.898 63.100 -0.006 0.000 0.766 192 P CB 0.858 32.555 31.700 -0.005 0.000 0.820 193 V N 0.551 120.453 119.914 -0.021 0.000 3.158 193 V HA 0.492 4.612 4.120 0.000 0.000 0.315 193 V C -0.112 175.968 176.094 -0.024 0.000 1.148 193 V CA -1.357 60.900 62.300 -0.072 0.000 1.042 193 V CB 1.176 32.903 31.823 -0.160 0.000 1.101 193 V HN 0.207 nan 8.190 nan 0.000 0.448 194 L N 1.863 123.055 121.223 -0.053 0.000 2.313 194 L HA 0.418 4.758 4.340 0.000 0.000 0.282 194 L C -0.579 176.371 176.870 0.134 0.000 1.092 194 L CA -0.066 54.775 54.840 0.002 0.000 0.831 194 L CB 0.637 42.658 42.059 -0.062 0.000 1.159 194 L HN 0.450 nan 8.230 nan 0.000 0.442 195 L N 6.052 127.338 121.223 0.104 0.000 2.301 195 L HA 0.413 4.753 4.340 0.000 0.000 0.278 195 L C -2.102 174.848 176.870 0.134 0.000 1.022 195 L CA -1.918 52.998 54.840 0.126 0.000 0.854 195 L CB 1.162 43.276 42.059 0.092 0.000 1.226 195 L HN 0.371 nan 8.230 nan 0.000 0.429 196 P HA 0.139 nan 4.420 nan 0.000 0.272 196 P C -0.729 176.724 177.300 0.256 0.000 1.223 196 P CA -0.405 62.881 63.100 0.310 0.000 0.784 196 P CB 0.742 32.659 31.700 0.362 0.000 0.923 197 D N 0.876 121.422 120.400 0.243 0.000 2.358 197 D HA 0.075 4.715 4.640 0.000 0.000 0.244 197 D C 0.214 176.578 176.300 0.106 0.000 1.163 197 D CA 0.044 54.094 54.000 0.083 0.000 0.945 197 D CB 0.166 40.960 40.800 -0.009 0.000 1.152 197 D HN 0.275 nan 8.370 nan 0.000 0.451 198 N N 1.926 120.686 118.700 0.101 0.000 2.357 198 N HA -0.004 4.736 4.740 0.000 0.000 0.257 198 N C 0.319 175.945 175.510 0.193 0.000 1.250 198 N CA 0.626 53.757 53.050 0.134 0.000 0.862 198 N CB 0.195 38.732 38.487 0.083 0.000 1.066 198 N HN 0.513 nan 8.380 nan 0.000 0.468 199 H N -0.611 118.494 119.070 0.057 0.000 3.001 199 H HA 0.456 5.012 4.556 0.000 0.000 0.266 199 H C -1.300 174.142 175.328 0.190 0.000 1.532 199 H CA -0.809 55.261 56.048 0.037 0.000 1.187 199 H CB 0.822 30.516 29.762 -0.114 0.000 1.881 199 H HN 0.503 nan 8.280 nan 0.000 0.643 200 Y N -0.541 119.723 120.300 -0.061 0.000 2.656 200 Y HA 0.665 5.215 4.550 0.000 0.000 0.334 200 Y C -2.164 173.627 175.900 -0.180 0.000 1.179 200 Y CA -1.478 56.508 58.100 -0.190 0.000 1.050 200 Y CB 1.123 39.487 38.460 -0.160 0.000 1.308 200 Y HN 0.572 nan 8.280 nan 0.000 0.456 201 L N 2.822 124.057 121.223 0.020 0.000 2.341 201 L HA 0.629 4.969 4.340 0.000 0.000 0.278 201 L C -0.137 176.749 176.870 0.027 0.000 1.005 201 L CA -1.024 53.779 54.840 -0.061 0.000 0.818 201 L CB 2.040 44.009 42.059 -0.150 0.000 1.259 201 L HN 0.801 nan 8.230 nan 0.000 0.418 202 S N 1.976 117.712 115.700 0.061 0.000 2.457 202 S HA 0.653 5.123 4.470 0.000 0.000 0.289 202 S C -0.117 174.485 174.600 0.003 0.000 1.163 202 S CA -0.417 57.817 58.200 0.057 0.000 1.078 202 S CB 0.865 64.148 63.200 0.137 0.000 0.987 202 S HN 0.720 nan 8.310 nan 0.000 0.482 203 T N 1.563 116.114 114.554 -0.006 0.000 2.926 203 T HA 0.794 5.144 4.350 0.000 0.000 0.289 203 T C -1.077 173.662 174.700 0.064 0.000 1.054 203 T CA -0.792 61.325 62.100 0.029 0.000 1.015 203 T CB 1.580 70.463 68.868 0.025 0.000 1.167 203 T HN 0.894 nan 8.240 nan 0.000 0.526 204 Q N -0.047 119.819 119.800 0.109 0.000 2.518 204 Q HA 0.583 4.923 4.340 0.000 0.000 0.254 204 Q C -1.987 174.101 176.000 0.147 0.000 0.962 204 Q CA -0.925 54.953 55.803 0.125 0.000 0.982 204 Q CB 1.122 29.919 28.738 0.098 0.000 1.516 204 Q HN 0.630 nan 8.270 nan 0.000 0.426 205 S N 0.595 116.385 115.700 0.150 0.000 2.564 205 S HA 0.955 5.425 4.470 0.000 0.000 0.274 205 S C -1.433 173.218 174.600 0.085 0.000 1.124 205 S CA -0.382 57.865 58.200 0.078 0.000 0.869 205 S CB 1.969 65.147 63.200 -0.037 0.000 1.105 205 S HN 0.862 nan 8.310 nan 0.000 0.472 206 A N 2.357 125.194 122.820 0.029 0.000 2.356 206 A HA 0.806 5.126 4.320 0.000 0.000 0.310 206 A C -1.032 176.520 177.584 -0.052 0.000 1.075 206 A CA -0.634 51.411 52.037 0.014 0.000 0.746 206 A CB 0.512 19.536 19.000 0.041 0.000 1.221 206 A HN 0.730 nan 8.150 nan 0.000 0.443 207 L N 2.120 123.267 121.223 -0.127 0.000 2.322 207 L HA 0.764 5.104 4.340 0.000 0.000 0.279 207 L C 0.404 177.208 176.870 -0.109 0.000 1.036 207 L CA -0.398 54.283 54.840 -0.264 0.000 0.807 207 L CB 1.811 43.419 42.059 -0.752 0.000 1.226 207 L HN 0.875 nan 8.230 nan 0.000 0.433 208 S N 0.889 116.627 115.700 0.063 0.000 2.625 208 S HA 0.652 5.122 4.470 0.000 0.000 0.271 208 S C -1.332 173.399 174.600 0.217 0.000 1.161 208 S CA -1.239 57.076 58.200 0.191 0.000 0.820 208 S CB 2.357 65.613 63.200 0.093 0.000 1.137 208 S HN 0.353 nan 8.310 nan 0.000 0.470 209 K N 1.103 121.600 120.400 0.162 0.000 2.259 209 K HA 0.477 4.797 4.320 0.000 0.000 0.252 209 K C -1.486 175.260 176.600 0.243 0.000 0.936 209 K CA -0.514 55.872 56.287 0.165 0.000 0.810 209 K CB 1.885 34.399 32.500 0.023 0.000 1.143 209 K HN 0.804 nan 8.250 nan 0.000 0.427 210 D N 2.971 123.614 120.400 0.405 0.000 2.316 210 D HA 0.185 4.825 4.640 0.000 0.000 0.245 210 D C -1.792 174.512 176.300 0.006 0.000 1.171 210 D CA -2.080 51.955 54.000 0.059 0.000 0.856 210 D CB 1.341 42.059 40.800 -0.137 0.000 1.090 210 D HN 0.063 nan 8.370 nan 0.000 0.476 211 P HA 0.032 nan 4.420 nan 0.000 0.237 211 P C 0.321 177.604 177.300 -0.028 0.000 1.178 211 P CA 0.415 63.519 63.100 0.006 0.000 0.766 211 P CB 0.352 32.057 31.700 0.008 0.000 0.876 212 N N -0.767 117.894 118.700 -0.065 0.000 2.356 212 N HA -0.003 4.738 4.740 0.000 0.000 0.178 212 N C 0.469 175.915 175.510 -0.107 0.000 1.075 212 N CA 0.435 53.443 53.050 -0.071 0.000 0.889 212 N CB 0.002 38.448 38.487 -0.067 0.000 0.999 212 N HN 0.155 nan 8.380 nan 0.000 0.464 213 E N 1.304 121.387 120.200 -0.196 0.000 2.200 213 E HA 0.174 4.524 4.350 0.000 0.000 0.283 213 E C 0.211 176.723 176.600 -0.147 0.000 1.015 213 E CA 0.066 56.298 56.400 -0.279 0.000 0.819 213 E CB 0.759 30.053 29.700 -0.677 0.000 1.081 213 E HN -0.017 nan 8.360 nan 0.000 0.397 214 K N 3.369 123.733 120.400 -0.060 0.000 2.353 214 K HA 0.226 4.546 4.320 0.000 0.000 0.195 214 K C 0.363 176.995 176.600 0.054 0.000 1.031 214 K CA -0.149 56.143 56.287 0.008 0.000 1.079 214 K CB 0.677 33.178 32.500 0.001 0.000 0.857 214 K HN 0.275 nan 8.250 nan 0.000 0.535 215 R N 1.459 121.997 120.500 0.063 0.000 2.543 215 R HA 0.076 4.416 4.340 0.000 0.000 0.268 215 R C -0.291 176.157 176.300 0.248 0.000 1.067 215 R CA -0.542 55.633 56.100 0.124 0.000 1.142 215 R CB 0.508 30.872 30.300 0.106 0.000 1.110 215 R HN -0.068 nan 8.270 nan 0.000 0.549 216 D N 2.139 122.690 120.400 0.252 0.000 2.382 216 D HA -0.003 4.637 4.640 0.000 0.000 0.259 216 D C -0.602 175.999 176.300 0.502 0.000 1.224 216 D CA 0.686 54.896 54.000 0.350 0.000 0.894 216 D CB 0.234 41.221 40.800 0.312 0.000 1.127 216 D HN 0.472 nan 8.370 nan 0.000 0.487 217 H N 1.620 120.769 119.070 0.133 0.000 2.985 217 H HA 0.541 5.098 4.556 0.000 0.000 0.360 217 H C -1.495 173.373 175.328 -0.766 0.000 1.221 217 H CA -1.181 54.742 56.048 -0.208 0.000 1.121 217 H CB 1.156 30.857 29.762 -0.103 0.000 1.854 217 H HN 0.358 nan 8.280 nan 0.000 0.551 218 M N 2.655 121.700 119.600 -0.925 0.000 2.213 218 M HA 0.381 4.861 4.480 0.000 0.000 0.286 218 M C -1.932 174.294 176.300 -0.123 0.000 1.008 218 M CA -0.844 54.044 55.300 -0.686 0.000 0.937 218 M CB 1.779 33.796 32.600 -0.972 0.000 1.600 218 M HN 0.395 nan 8.290 nan 0.000 0.450 219 V N 5.638 125.552 119.914 0.000 0.000 2.407 219 V HA 0.459 4.579 4.120 0.000 0.000 0.278 219 V C -0.729 175.374 176.094 0.016 0.000 1.037 219 V CA -0.656 61.667 62.300 0.039 0.000 0.900 219 V CB 1.355 33.218 31.823 0.066 0.000 0.983 219 V HN 0.749 nan 8.190 nan 0.000 0.459 220 L N 6.916 128.151 121.223 0.021 0.000 2.356 220 L HA 0.735 5.075 4.340 0.000 0.000 0.277 220 L C -1.091 175.742 176.870 -0.061 0.000 0.996 220 L CA -0.394 54.444 54.840 -0.003 0.000 0.822 220 L CB 1.627 43.741 42.059 0.091 0.000 1.256 220 L HN 0.593 nan 8.230 nan 0.000 0.413 221 L N 4.717 125.891 121.223 -0.083 0.000 2.313 221 L HA 0.706 5.046 4.340 0.000 0.000 0.283 221 L C -0.893 175.869 176.870 -0.180 0.000 1.013 221 L CA 0.165 54.918 54.840 -0.145 0.000 0.816 221 L CB 1.472 43.482 42.059 -0.082 0.000 1.236 221 L HN 0.857 nan 8.230 nan 0.000 0.419 222 E N 4.134 124.131 120.200 -0.338 0.000 2.308 222 E HA 0.477 4.827 4.350 0.000 0.000 0.275 222 E C -1.994 174.326 176.600 -0.466 0.000 0.890 222 E CA -0.567 55.673 56.400 -0.267 0.000 0.754 222 E CB 1.362 30.963 29.700 -0.165 0.000 1.207 222 E HN 0.514 nan 8.360 nan 0.000 0.426 223 F N 2.728 122.678 119.950 -0.000 0.000 2.493 223 F HA 0.516 5.043 4.527 0.000 0.000 0.329 223 F C -0.697 175.101 175.800 -0.003 0.000 1.126 223 F CA -0.750 57.257 58.000 0.012 0.000 0.937 223 F CB 2.113 41.127 39.000 0.024 0.000 1.146 223 F HN 0.164 nan 8.300 nan 0.000 0.442 224 V N 2.308 122.315 119.914 0.154 0.000 2.577 224 V HA 0.607 4.727 4.120 0.000 0.000 0.303 224 V C -0.498 175.616 176.094 0.033 0.000 1.042 224 V CA -0.595 61.738 62.300 0.055 0.000 0.872 224 V CB 2.107 33.916 31.823 -0.022 0.000 0.998 224 V HN 0.799 nan 8.190 nan 0.000 0.423 225 T N 3.084 117.628 114.554 -0.017 0.000 2.893 225 T HA 0.786 5.136 4.350 0.000 0.000 0.291 225 T C 0.061 174.642 174.700 -0.198 0.000 1.028 225 T CA -0.261 61.792 62.100 -0.079 0.000 0.995 225 T CB 2.004 70.848 68.868 -0.040 0.000 1.051 225 T HN 0.977 nan 8.240 nan 0.000 0.470 226 A N 1.376 123.975 122.820 -0.368 0.000 2.271 226 A HA 0.980 5.300 4.320 0.000 0.000 0.288 226 A C 0.129 177.469 177.584 -0.407 0.000 1.094 226 A CA -0.159 51.561 52.037 -0.528 0.000 0.828 226 A CB 0.312 18.616 19.000 -1.161 0.000 1.091 226 A HN 1.385 nan 8.150 nan 0.000 0.493 227 A N -1.697 120.816 122.820 -0.511 0.000 2.438 227 A HA 0.697 5.017 4.320 0.000 0.000 0.301 227 A C 0.466 177.601 177.584 -0.748 0.000 1.101 227 A CA 0.174 51.879 52.037 -0.553 0.000 0.621 227 A CB -0.358 18.328 19.000 -0.524 0.000 1.350 227 A HN 2.651 nan 8.150 nan 0.000 0.496 228 G N -1.432 107.085 108.800 -0.472 0.000 2.179 228 G HA2 -0.056 3.904 3.960 0.000 0.000 0.220 228 G HA3 -0.056 3.904 3.960 0.000 0.000 0.220 228 G C -0.018 174.870 174.900 -0.020 0.000 0.990 228 G CA 0.256 45.250 45.100 -0.177 0.000 0.646 228 G HN 1.194 nan 8.290 nan 0.000 0.517 229 I N 1.758 122.307 120.570 -0.036 0.000 2.646 229 I HA 0.577 4.747 4.170 0.000 0.000 0.299 229 I C 0.747 176.968 176.117 0.174 0.000 1.036 229 I CA -0.051 61.270 61.300 0.035 0.000 1.074 229 I CB 2.031 40.000 38.000 -0.051 0.000 1.258 229 I HN 0.273 nan 8.210 nan 0.000 0.430 230 T N 0.000 114.632 114.554 0.130 0.000 3.816 230 T HA 0.000 4.350 4.350 0.000 0.000 0.228 230 T CA 0.000 62.120 62.100 0.033 0.000 1.349 230 T CB 0.000 68.874 68.868 0.009 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658