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 2ivn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLALGIEGTA HTLGIGIVSE DKVLANVFDT LTTEKGGIHP KEAAEHHARL DATA SEQUENCE MKPLLRKALS EAGVSLDDID VIAFSQGPGL GPALRVVATA ARALAVKYRK DATA SEQUENCE PIVGVNHCIA HVEITKMFGV KDPVGLYVSG GNTQVLALEG GRYRVFGETL DATA SEQUENCE DIGIGNAIDV FARELGLGFP GGPKVEKLAE KGEKYIELPY AVKGMDLSFS DATA SEQUENCE GLLTEAIRKY RSGKYRVEDL AYSFQETAFA ALVEVTERAV AHTEKDEVVL DATA SEQUENCE VGGVAANNRL REMLRIMTED RGIKFFVPPY DLCRDNGAMI AYTGLRMYKA DATA SEQUENCE GISFRLEETI VKQKFRTDEV EIVWH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 L N 1.205 122.415 121.223 -0.022 0.000 2.386 2 L HA 0.995 5.335 4.340 0.001 0.000 0.271 2 L C -0.653 176.175 176.870 -0.070 0.000 0.993 2 L CA -0.743 54.071 54.840 -0.043 0.000 0.819 2 L CB 2.090 44.119 42.059 -0.050 0.000 1.294 2 L HN 0.829 nan 8.230 nan 0.000 0.414 3 A N 3.381 126.156 122.820 -0.074 0.000 2.386 3 A HA 0.774 5.094 4.320 0.001 0.000 0.311 3 A C -1.401 176.126 177.584 -0.096 0.000 1.068 3 A CA -0.467 51.507 52.037 -0.104 0.000 0.743 3 A CB 1.725 20.658 19.000 -0.111 0.000 1.258 3 A HN 0.675 nan 8.150 nan 0.000 0.429 4 L N 2.202 123.360 121.223 -0.110 0.000 2.296 4 L HA 0.763 5.103 4.340 0.001 0.000 0.286 4 L C 0.325 177.143 176.870 -0.087 0.000 1.023 4 L CA -0.113 54.667 54.840 -0.099 0.000 0.812 4 L CB 1.572 43.566 42.059 -0.109 0.000 1.223 4 L HN 0.801 nan 8.230 nan 0.000 0.421 5 G N 5.749 114.501 108.800 -0.081 0.000 2.513 5 G HA2 0.641 4.601 3.960 0.001 0.000 0.317 5 G HA3 0.641 4.601 3.960 0.001 0.000 0.317 5 G C -1.164 173.701 174.900 -0.058 0.000 1.277 5 G CA -0.493 44.566 45.100 -0.068 0.000 0.955 5 G HN 0.537 nan 8.290 nan 0.000 0.484 6 I N 1.334 121.896 120.570 -0.012 0.000 2.382 6 I HA 0.313 4.484 4.170 0.001 0.000 0.286 6 I C -0.490 175.638 176.117 0.019 0.000 1.002 6 I CA -0.780 60.514 61.300 -0.009 0.000 1.135 6 I CB 2.105 40.113 38.000 0.013 0.000 1.288 6 I HN 0.468 nan 8.210 nan 0.000 0.448 7 E N 5.053 125.238 120.200 -0.025 0.000 2.166 7 E HA 0.702 5.052 4.350 0.001 0.000 0.275 7 E C -0.011 176.564 176.600 -0.041 0.000 0.941 7 E CA -0.644 55.762 56.400 0.010 0.000 0.784 7 E CB 1.779 31.490 29.700 0.018 0.000 1.115 7 E HN 0.704 nan 8.360 nan 0.000 0.399 8 G N 2.684 111.483 108.800 -0.002 0.000 5.374 8 G HA2 -0.018 3.943 3.960 0.001 0.000 0.198 8 G HA3 -0.018 3.943 3.960 0.001 0.000 0.198 8 G C 0.554 175.532 174.900 0.129 0.000 0.812 8 G CA 0.061 45.123 45.100 -0.063 0.000 0.614 8 G HN 0.590 nan 8.290 nan 0.000 0.357 9 T N -2.845 111.738 114.554 0.047 0.000 2.951 9 T HA 0.481 4.831 4.350 0.001 0.000 0.268 9 T C 1.415 176.124 174.700 0.015 0.000 1.073 9 T CA 1.778 63.868 62.100 -0.016 0.000 1.134 9 T CB 0.456 69.152 68.868 -0.287 0.000 0.884 9 T HN 0.926 nan 8.240 nan 0.000 0.479 10 A N 0.566 123.422 122.820 0.061 0.000 3.689 10 A HA 0.590 4.910 4.320 0.001 0.000 0.174 10 A C 1.019 178.706 177.584 0.172 0.000 0.741 10 A CA -0.182 51.850 52.037 -0.008 0.000 0.952 10 A CB -0.415 18.500 19.000 -0.142 0.000 1.740 10 A HN 0.391 nan 8.150 nan 0.000 0.770 11 H N -0.325 118.833 119.070 0.146 0.000 2.529 11 H HA 0.127 4.683 4.556 0.001 0.000 0.277 11 H C -0.175 175.269 175.328 0.195 0.000 0.999 11 H CA 0.820 56.931 56.048 0.104 0.000 1.256 11 H CB 0.159 29.927 29.762 0.011 0.000 1.402 11 H HN 0.348 nan 8.280 nan 0.000 0.566 12 T N 2.133 116.879 114.554 0.320 0.000 2.771 12 T HA 0.238 4.588 4.350 0.001 0.000 0.291 12 T C -0.470 174.301 174.700 0.119 0.000 0.954 12 T CA -0.553 61.703 62.100 0.260 0.000 1.045 12 T CB 1.310 70.333 68.868 0.259 0.000 0.917 12 T HN 0.008 nan 8.240 nan 0.000 0.484 13 L N 4.052 125.331 121.223 0.095 0.000 2.264 13 L HA 0.715 5.055 4.340 0.001 0.000 0.289 13 L C 0.242 177.097 176.870 -0.026 0.000 1.044 13 L CA 0.146 54.898 54.840 -0.146 0.000 0.807 13 L CB 0.502 42.490 42.059 -0.118 0.000 1.192 13 L HN 0.721 nan 8.230 nan 0.000 0.425 14 G N 6.041 114.780 108.800 -0.102 0.000 2.590 14 G HA2 0.664 4.624 3.960 0.001 0.000 0.310 14 G HA3 0.664 4.624 3.960 0.001 0.000 0.310 14 G C -1.329 173.446 174.900 -0.209 0.000 1.347 14 G CA -0.435 44.538 45.100 -0.211 0.000 0.963 14 G HN 0.554 nan 8.290 nan 0.000 0.494 15 I N 1.612 122.028 120.570 -0.257 0.000 2.436 15 I HA 0.592 4.763 4.170 0.001 0.000 0.289 15 I C 0.472 176.462 176.117 -0.213 0.000 1.010 15 I CA -0.712 60.477 61.300 -0.186 0.000 1.098 15 I CB 2.458 40.378 38.000 -0.132 0.000 1.266 15 I HN 0.583 nan 8.210 nan 0.000 0.434 16 G N 6.511 115.213 108.800 -0.163 0.000 2.524 16 G HA2 0.835 4.795 3.960 0.001 0.000 0.310 16 G HA3 0.835 4.795 3.960 0.001 0.000 0.310 16 G C -1.130 173.711 174.900 -0.098 0.000 1.279 16 G CA -0.485 44.532 45.100 -0.139 0.000 0.974 16 G HN 0.460 nan 8.290 nan 0.000 0.484 17 I N 1.348 121.870 120.570 -0.081 0.000 2.447 17 I HA 0.507 4.678 4.170 0.001 0.000 0.287 17 I C -0.187 175.902 176.117 -0.047 0.000 1.023 17 I CA -1.065 60.195 61.300 -0.067 0.000 1.083 17 I CB 2.093 40.052 38.000 -0.070 0.000 1.245 17 I HN 0.442 nan 8.210 nan 0.000 0.434 18 V N 2.289 122.184 119.914 -0.033 0.000 3.078 18 V HA 0.814 4.935 4.120 0.001 0.000 0.311 18 V C -0.126 175.968 176.094 -0.001 0.000 1.138 18 V CA -0.472 61.823 62.300 -0.009 0.000 1.007 18 V CB 1.750 33.594 31.823 0.035 0.000 1.045 18 V HN 0.764 nan 8.190 nan 0.000 0.432 19 S N 0.992 116.696 115.700 0.007 0.000 2.713 19 S HA 0.540 5.010 4.470 0.001 0.000 0.296 19 S C 0.649 175.290 174.600 0.068 0.000 1.114 19 S CA 0.077 58.286 58.200 0.015 0.000 0.997 19 S CB 1.275 64.473 63.200 -0.004 0.000 1.249 19 S HN 0.800 nan 8.310 nan 0.000 0.534 20 E N 0.555 120.788 120.200 0.056 0.000 2.204 20 E HA -0.012 4.339 4.350 0.001 0.000 0.194 20 E C 0.556 177.219 176.600 0.105 0.000 0.989 20 E CA 1.546 58.012 56.400 0.110 0.000 0.824 20 E CB -0.206 29.524 29.700 0.050 0.000 0.756 20 E HN 0.726 nan 8.360 nan 0.000 0.477 21 D N -0.957 119.447 120.400 0.008 0.000 2.455 21 D HA 0.070 4.710 4.640 0.001 0.000 0.228 21 D C 0.139 176.352 176.300 -0.146 0.000 1.070 21 D CA 0.281 54.241 54.000 -0.068 0.000 0.881 21 D CB 0.453 41.221 40.800 -0.052 0.000 1.087 21 D HN 0.032 nan 8.370 nan 0.000 0.498 22 K N -0.349 119.985 120.400 -0.109 0.000 2.533 22 K HA 0.575 4.896 4.320 0.001 0.000 0.272 22 K C -1.380 175.166 176.600 -0.090 0.000 0.985 22 K CA -0.934 55.275 56.287 -0.130 0.000 0.876 22 K CB 2.064 34.512 32.500 -0.086 0.000 1.452 22 K HN -0.270 nan 8.250 nan 0.000 0.439 23 V N 3.172 123.036 119.914 -0.082 0.000 2.385 23 V HA 0.097 4.217 4.120 0.001 0.000 0.269 23 V C 0.772 176.850 176.094 -0.026 0.000 1.043 23 V CA -0.496 61.779 62.300 -0.042 0.000 0.906 23 V CB 0.704 32.519 31.823 -0.015 0.000 0.995 23 V HN 0.682 nan 8.190 nan 0.000 0.467 24 L N 4.351 125.557 121.223 -0.028 0.000 2.249 24 L HA 0.447 4.788 4.340 0.001 0.000 0.207 24 L C 1.002 177.858 176.870 -0.023 0.000 1.090 24 L CA 1.354 56.179 54.840 -0.025 0.000 0.802 24 L CB -0.139 41.902 42.059 -0.031 0.000 0.947 24 L HN 0.786 nan 8.230 nan 0.000 0.453 25 A N -0.960 121.840 122.820 -0.033 0.000 2.574 25 A HA 0.713 5.033 4.320 0.001 0.000 0.297 25 A C -1.243 176.302 177.584 -0.066 0.000 1.062 25 A CA -0.434 51.579 52.037 -0.040 0.000 0.686 25 A CB 1.133 20.101 19.000 -0.052 0.000 1.285 25 A HN -0.032 nan 8.150 nan 0.000 0.403 26 N N 0.537 119.193 118.700 -0.074 0.000 2.701 26 N HA 0.437 5.178 4.740 0.001 0.000 0.258 26 N C -1.270 174.074 175.510 -0.277 0.000 1.262 26 N CA 0.023 52.966 53.050 -0.177 0.000 0.780 26 N CB 1.517 39.982 38.487 -0.037 0.000 1.380 26 N HN 1.114 nan 8.380 nan 0.000 0.548 27 V N -0.133 119.531 119.914 -0.416 0.000 2.769 27 V HA 0.828 4.948 4.120 0.001 0.000 0.312 27 V C -0.630 175.143 176.094 -0.536 0.000 1.058 27 V CA -0.570 61.559 62.300 -0.284 0.000 0.952 27 V CB 1.357 33.120 31.823 -0.099 0.000 1.019 27 V HN 0.208 nan 8.190 nan 0.000 0.445 28 F N 0.883 120.852 119.950 0.033 0.000 2.588 28 F HA 0.745 5.272 4.527 0.001 0.000 0.310 28 F C -0.273 175.577 175.800 0.082 0.000 1.082 28 F CA -0.463 57.569 58.000 0.054 0.000 0.929 28 F CB 2.275 41.309 39.000 0.056 0.000 1.254 28 F HN 0.660 nan 8.300 nan 0.000 0.455 29 D N 1.177 121.765 120.400 0.314 0.000 2.891 29 D HA 0.272 4.912 4.640 0.001 0.000 0.224 29 D C -1.588 174.946 176.300 0.390 0.000 1.321 29 D CA -0.172 54.023 54.000 0.326 0.000 0.929 29 D CB 2.445 43.410 40.800 0.275 0.000 1.551 29 D HN 0.502 nan 8.370 nan 0.000 0.574 30 T N 2.765 117.476 114.554 0.261 0.000 2.797 30 T HA 0.298 4.648 4.350 0.001 0.000 0.279 30 T C 0.202 174.829 174.700 -0.121 0.000 0.991 30 T CA -0.596 61.564 62.100 0.101 0.000 0.979 30 T CB 1.408 70.371 68.868 0.159 0.000 0.943 30 T HN 0.308 nan 8.240 nan 0.000 0.444 31 L N 3.988 124.916 121.223 -0.492 0.000 2.559 31 L HA 0.190 4.530 4.340 0.001 0.000 0.274 31 L C 0.369 177.106 176.870 -0.222 0.000 1.205 31 L CA 0.582 55.139 54.840 -0.471 0.000 0.907 31 L CB -0.030 41.721 42.059 -0.514 0.000 1.153 31 L HN 0.632 nan 8.230 nan 0.000 0.490 32 T N 3.913 118.387 114.554 -0.133 0.000 2.799 32 T HA 0.280 4.630 4.350 0.001 0.000 0.296 32 T C 0.379 174.968 174.700 -0.185 0.000 0.947 32 T CA 0.361 62.410 62.100 -0.085 0.000 1.141 32 T CB -0.255 68.596 68.868 -0.029 0.000 0.891 32 T HN 0.783 nan 8.240 nan 0.000 0.533 33 T N 0.927 115.365 114.554 -0.195 0.000 3.241 33 T HA 0.303 4.654 4.350 0.001 0.000 0.387 33 T C 0.902 175.511 174.700 -0.151 0.000 1.451 33 T CA -0.895 61.028 62.100 -0.295 0.000 1.363 33 T CB 0.757 69.318 68.868 -0.511 0.000 1.074 33 T HN 0.335 nan 8.240 nan 0.000 0.598 34 E N 1.707 121.872 120.200 -0.059 0.000 2.204 34 E HA -0.059 4.292 4.350 0.001 0.000 0.195 34 E C 0.931 177.558 176.600 0.044 0.000 0.990 34 E CA 0.966 57.383 56.400 0.028 0.000 0.821 34 E CB 0.157 29.861 29.700 0.008 0.000 0.750 34 E HN 0.523 nan 8.360 nan 0.000 0.477 35 K N -0.348 120.049 120.400 -0.005 0.000 2.440 35 K HA 0.232 4.552 4.320 0.001 0.000 0.206 35 K C 0.452 177.062 176.600 0.017 0.000 1.025 35 K CA 0.436 56.735 56.287 0.021 0.000 1.135 35 K CB 0.941 33.448 32.500 0.013 0.000 0.856 35 K HN 0.190 nan 8.250 nan 0.000 0.502 36 G N 0.404 109.161 108.800 -0.070 0.000 2.569 36 G HA2 0.036 3.996 3.960 0.001 0.000 0.259 36 G HA3 0.036 3.996 3.960 0.001 0.000 0.259 36 G C 0.371 175.220 174.900 -0.085 0.000 1.263 36 G CA -0.233 44.739 45.100 -0.214 0.000 0.928 36 G HN 0.858 nan 8.290 nan 0.000 0.572 37 G N -2.393 106.368 108.800 -0.065 0.000 2.781 37 G HA2 0.307 4.267 3.960 0.001 0.000 0.683 37 G HA3 0.307 4.267 3.960 0.001 0.000 0.683 37 G C -0.426 174.416 174.900 -0.097 0.000 1.390 37 G CA -0.025 45.023 45.100 -0.088 0.000 0.850 37 G HN 1.700 nan 8.290 nan 0.000 0.557 38 I N 1.336 121.763 120.570 -0.239 0.000 2.354 38 I HA 0.410 4.580 4.170 0.001 0.000 0.292 38 I C -0.007 175.911 176.117 -0.331 0.000 0.989 38 I CA -0.618 60.626 61.300 -0.095 0.000 1.188 38 I CB 1.224 39.172 38.000 -0.087 0.000 1.342 38 I HN 0.546 nan 8.210 nan 0.000 0.457 39 H N 6.528 125.750 119.070 0.254 0.000 2.541 39 H HA 0.295 4.851 4.556 0.001 0.000 0.246 39 H C -1.970 173.408 175.328 0.083 0.000 1.341 39 H CA -1.290 54.802 56.048 0.073 0.000 1.469 39 H CB 0.954 30.673 29.762 -0.071 0.000 1.472 39 H HN 0.317 nan 8.280 nan 0.000 0.503 40 P HA -0.152 nan 4.420 nan 0.000 0.216 40 P C 1.096 178.421 177.300 0.042 0.000 1.153 40 P CA 1.318 64.458 63.100 0.066 0.000 0.848 40 P CB 0.507 32.228 31.700 0.034 0.000 0.787 41 K N -0.236 120.192 120.400 0.046 0.000 2.062 41 K HA -0.096 4.224 4.320 0.001 0.000 0.205 41 K C 2.109 178.716 176.600 0.010 0.000 1.051 41 K CA 1.149 57.451 56.287 0.025 0.000 0.941 41 K CB -0.270 32.246 32.500 0.028 0.000 0.719 41 K HN 0.215 nan 8.250 nan 0.000 0.440 42 E N 0.672 120.884 120.200 0.020 0.000 2.106 42 E HA -0.153 4.197 4.350 0.001 0.000 0.192 42 E C 2.052 178.626 176.600 -0.043 0.000 0.984 42 E CA 0.895 57.284 56.400 -0.018 0.000 0.806 42 E CB -0.060 29.601 29.700 -0.065 0.000 0.750 42 E HN 0.314 nan 8.360 nan 0.000 0.458 43 A N 1.551 124.336 122.820 -0.058 0.000 1.902 43 A HA -0.139 4.181 4.320 0.001 0.000 0.217 43 A C 2.393 179.716 177.584 -0.434 0.000 1.181 43 A CA 1.709 53.617 52.037 -0.215 0.000 0.623 43 A CB -0.624 18.336 19.000 -0.068 0.000 0.818 43 A HN 0.297 nan 8.150 nan 0.000 0.443 44 A N -0.170 122.531 122.820 -0.199 0.000 1.877 44 A HA -0.187 4.134 4.320 0.001 0.000 0.216 44 A C 1.924 179.490 177.584 -0.030 0.000 1.186 44 A CA 1.685 53.661 52.037 -0.101 0.000 0.620 44 A CB -0.583 18.407 19.000 -0.017 0.000 0.822 44 A HN 0.638 nan 8.150 nan 0.000 0.443 45 E N -1.301 118.891 120.200 -0.013 0.000 2.077 45 E HA -0.234 4.116 4.350 0.001 0.000 0.193 45 E C 2.070 178.696 176.600 0.043 0.000 0.989 45 E CA 1.136 57.545 56.400 0.016 0.000 0.800 45 E CB -0.383 29.324 29.700 0.012 0.000 0.746 45 E HN 0.828 nan 8.360 nan 0.000 0.452 46 H N 0.723 119.765 119.070 -0.045 0.000 2.321 46 H HA -0.152 4.404 4.556 0.001 0.000 0.300 46 H C 1.897 177.310 175.328 0.142 0.000 1.087 46 H CA 1.783 57.844 56.048 0.023 0.000 1.319 46 H CB 0.068 29.835 29.762 0.008 0.000 1.379 46 H HN 0.246 nan 8.280 nan 0.000 0.501 47 H N 0.403 119.547 119.070 0.124 0.000 2.353 47 H HA -0.001 4.556 4.556 0.001 0.000 0.300 47 H C 2.486 177.795 175.328 -0.031 0.000 1.090 47 H CA 1.298 57.379 56.048 0.055 0.000 1.327 47 H CB -0.817 29.022 29.762 0.128 0.000 1.383 47 H HN 0.518 nan 8.280 nan 0.000 0.508 48 A N 0.997 123.883 122.820 0.111 0.000 1.902 48 A HA -0.174 4.146 4.320 0.001 0.000 0.217 48 A C 2.491 180.074 177.584 -0.002 0.000 1.181 48 A CA 1.571 53.634 52.037 0.042 0.000 0.623 48 A CB -0.462 18.558 19.000 0.032 0.000 0.818 48 A HN 0.314 nan 8.150 nan 0.000 0.443 49 R N -0.842 119.641 120.500 -0.029 0.000 2.075 49 R HA -0.016 4.324 4.340 0.001 0.000 0.232 49 R C 1.344 177.595 176.300 -0.081 0.000 1.126 49 R CA 1.138 57.206 56.100 -0.053 0.000 0.963 49 R CB -0.157 30.106 30.300 -0.061 0.000 0.858 49 R HN 0.402 nan 8.270 nan 0.000 0.435 50 L N 0.508 121.645 121.223 -0.143 0.000 2.592 50 L HA 0.010 4.351 4.340 0.001 0.000 0.227 50 L C 1.927 178.751 176.870 -0.078 0.000 1.127 50 L CA 0.406 55.158 54.840 -0.146 0.000 0.884 50 L CB -0.360 41.523 42.059 -0.294 0.000 1.065 50 L HN 0.267 nan 8.230 nan 0.000 0.457 51 M N 0.500 120.070 119.600 -0.051 0.000 2.065 51 M HA -0.216 4.264 4.480 0.001 0.000 0.259 51 M C 2.163 178.444 176.300 -0.031 0.000 1.069 51 M CA 1.995 57.275 55.300 -0.034 0.000 1.110 51 M CB -0.207 32.384 32.600 -0.015 0.000 1.328 51 M HN -0.017 nan 8.290 nan 0.000 0.405 52 K N -0.713 119.672 120.400 -0.024 0.000 2.002 52 K HA -0.113 4.207 4.320 0.001 0.000 0.209 52 K C -0.552 176.036 176.600 -0.020 0.000 1.048 52 K CA 1.846 58.122 56.287 -0.017 0.000 0.930 52 K CB -1.537 30.957 32.500 -0.010 0.000 0.714 52 K HN 0.304 nan 8.250 nan 0.000 0.438 53 P HA -0.160 nan 4.420 nan 0.000 0.215 53 P C 1.280 178.568 177.300 -0.020 0.000 1.153 53 P CA 1.198 64.287 63.100 -0.018 0.000 0.853 53 P CB 0.063 31.753 31.700 -0.017 0.000 0.788 54 L N -1.744 119.462 121.223 -0.028 0.000 2.093 54 L HA -0.132 4.208 4.340 0.001 0.000 0.208 54 L C 2.339 179.181 176.870 -0.047 0.000 1.085 54 L CA 0.834 55.654 54.840 -0.034 0.000 0.755 54 L CB -0.782 41.252 42.059 -0.042 0.000 0.904 54 L HN 0.004 nan 8.230 nan 0.000 0.435 55 L N 0.064 121.259 121.223 -0.046 0.000 2.046 55 L HA -0.214 4.127 4.340 0.001 0.000 0.208 55 L C 2.723 179.564 176.870 -0.048 0.000 1.077 55 L CA 1.672 56.481 54.840 -0.053 0.000 0.747 55 L CB -0.548 41.483 42.059 -0.045 0.000 0.896 55 L HN 0.105 nan 8.230 nan 0.000 0.432 56 R N -0.481 119.999 120.500 -0.033 0.000 2.081 56 R HA -0.225 4.115 4.340 0.001 0.000 0.235 56 R C 2.453 178.737 176.300 -0.027 0.000 1.131 56 R CA 1.923 58.007 56.100 -0.027 0.000 0.960 56 R CB -0.209 30.082 30.300 -0.015 0.000 0.856 56 R HN 0.351 nan 8.270 nan 0.000 0.436 57 K N -0.287 120.099 120.400 -0.024 0.000 2.057 57 K HA -0.103 4.218 4.320 0.001 0.000 0.206 57 K C 1.905 178.488 176.600 -0.028 0.000 1.050 57 K CA 1.336 57.613 56.287 -0.018 0.000 0.935 57 K CB -0.109 32.386 32.500 -0.008 0.000 0.715 57 K HN 0.230 nan 8.250 nan 0.000 0.439 58 A N 1.231 124.024 122.820 -0.046 0.000 1.902 58 A HA -0.120 4.201 4.320 0.001 0.000 0.217 58 A C 2.093 179.644 177.584 -0.056 0.000 1.181 58 A CA 1.261 53.262 52.037 -0.060 0.000 0.623 58 A CB -0.582 18.368 19.000 -0.083 0.000 0.818 58 A HN 0.309 nan 8.150 nan 0.000 0.443 59 L N -0.810 120.378 121.223 -0.058 0.000 2.093 59 L HA -0.130 4.210 4.340 0.001 0.000 0.208 59 L C 2.897 179.741 176.870 -0.043 0.000 1.085 59 L CA 1.395 56.199 54.840 -0.059 0.000 0.755 59 L CB -0.357 41.660 42.059 -0.069 0.000 0.904 59 L HN 0.489 nan 8.230 nan 0.000 0.435 60 S N -0.249 115.432 115.700 -0.032 0.000 2.355 60 S HA -0.180 4.291 4.470 0.001 0.000 0.222 60 S C 1.858 176.448 174.600 -0.017 0.000 1.031 60 S CA 1.302 59.489 58.200 -0.021 0.000 0.993 60 S CB -0.065 63.127 63.200 -0.013 0.000 0.859 60 S HN 0.435 nan 8.310 nan 0.000 0.453 61 E N 0.448 120.638 120.200 -0.017 0.000 2.152 61 E HA 0.002 4.352 4.350 0.001 0.000 0.192 61 E C 2.190 178.781 176.600 -0.015 0.000 0.983 61 E CA 0.847 57.241 56.400 -0.010 0.000 0.818 61 E CB -0.187 29.510 29.700 -0.005 0.000 0.758 61 E HN 0.623 nan 8.360 nan 0.000 0.467 62 A N 0.466 123.270 122.820 -0.026 0.000 2.016 62 A HA 0.157 4.477 4.320 0.001 0.000 0.217 62 A C 1.829 179.397 177.584 -0.027 0.000 1.162 62 A CA 0.968 52.987 52.037 -0.030 0.000 0.662 62 A CB -0.324 18.650 19.000 -0.043 0.000 0.812 62 A HN 0.318 nan 8.150 nan 0.000 0.450 63 G N -0.996 107.788 108.800 -0.027 0.000 2.198 63 G HA2 -0.043 3.917 3.960 0.001 0.000 0.257 63 G HA3 -0.043 3.917 3.960 0.001 0.000 0.257 63 G C 0.194 175.076 174.900 -0.029 0.000 1.042 63 G CA 0.735 45.821 45.100 -0.024 0.000 0.791 63 G HN 1.789 nan 8.290 nan 0.000 0.502 64 V N -2.957 116.933 119.914 -0.040 0.000 3.141 64 V HA 0.992 5.112 4.120 0.001 0.000 0.312 64 V C 0.387 176.443 176.094 -0.064 0.000 1.157 64 V CA -0.092 62.178 62.300 -0.049 0.000 1.041 64 V CB 1.742 33.531 31.823 -0.056 0.000 1.071 64 V HN 1.434 nan 8.190 nan 0.000 0.441 65 S N 0.755 116.411 115.700 -0.073 0.000 2.722 65 S HA 0.601 5.072 4.470 0.001 0.000 0.292 65 S C 0.662 175.162 174.600 -0.167 0.000 1.135 65 S CA -0.717 57.422 58.200 -0.101 0.000 1.003 65 S CB 1.348 64.508 63.200 -0.066 0.000 1.067 65 S HN 0.780 nan 8.310 nan 0.000 0.546 66 L N 0.491 121.541 121.223 -0.289 0.000 2.275 66 L HA -0.024 4.317 4.340 0.001 0.000 0.215 66 L C 1.733 178.384 176.870 -0.365 0.000 1.119 66 L CA 0.939 55.489 54.840 -0.482 0.000 0.790 66 L CB -0.453 40.966 42.059 -1.066 0.000 0.919 66 L HN 0.690 nan 8.230 nan 0.000 0.443 67 D N -0.053 120.229 120.400 -0.197 0.000 2.224 67 D HA -0.148 4.492 4.640 0.001 0.000 0.205 67 D C 1.443 177.711 176.300 -0.053 0.000 0.965 67 D CA 0.953 54.923 54.000 -0.050 0.000 0.852 67 D CB 0.009 40.823 40.800 0.023 0.000 0.947 67 D HN 0.374 nan 8.370 nan 0.000 0.494 68 D N 0.383 120.738 120.400 -0.074 0.000 2.277 68 D HA -0.043 4.597 4.640 0.001 0.000 0.208 68 D C 0.998 177.257 176.300 -0.068 0.000 0.962 68 D CA 0.176 54.141 54.000 -0.058 0.000 0.865 68 D CB 0.590 41.356 40.800 -0.055 0.000 0.939 68 D HN 0.181 nan 8.370 nan 0.000 0.510 69 I N 2.155 122.664 120.570 -0.102 0.000 2.618 69 I HA -0.056 4.114 4.170 0.001 0.000 0.284 69 I C 1.361 177.415 176.117 -0.105 0.000 1.146 69 I CA 0.287 61.520 61.300 -0.112 0.000 1.425 69 I CB 0.731 38.642 38.000 -0.148 0.000 1.383 69 I HN -0.131 nan 8.210 nan 0.000 0.562 70 D N 4.090 124.423 120.400 -0.112 0.000 2.216 70 D HA 0.035 4.676 4.640 0.001 0.000 0.208 70 D C 0.391 176.504 176.300 -0.312 0.000 0.960 70 D CA 1.136 55.056 54.000 -0.133 0.000 0.861 70 D CB 1.100 41.871 40.800 -0.049 0.000 0.985 70 D HN 0.287 nan 8.370 nan 0.000 0.493 71 V N 0.904 120.618 119.914 -0.333 0.000 2.932 71 V HA 0.361 4.481 4.120 0.001 0.000 0.307 71 V C -1.583 174.359 176.094 -0.253 0.000 1.147 71 V CA -0.745 61.289 62.300 -0.444 0.000 0.951 71 V CB 2.520 33.898 31.823 -0.743 0.000 1.031 71 V HN -0.141 nan 8.190 nan 0.000 0.426 72 I N 5.595 126.046 120.570 -0.198 0.000 2.336 72 I HA 0.767 4.937 4.170 0.001 0.000 0.292 72 I C 0.335 176.404 176.117 -0.080 0.000 0.991 72 I CA -0.147 61.087 61.300 -0.110 0.000 1.227 72 I CB 1.691 39.654 38.000 -0.060 0.000 1.366 72 I HN 0.786 nan 8.210 nan 0.000 0.466 73 A N 7.014 129.795 122.820 -0.065 0.000 2.374 73 A HA 0.918 5.238 4.320 0.001 0.000 0.317 73 A C -0.974 176.643 177.584 0.054 0.000 1.094 73 A CA -0.420 51.568 52.037 -0.082 0.000 0.765 73 A CB 1.076 19.972 19.000 -0.173 0.000 1.268 73 A HN 0.650 nan 8.150 nan 0.000 0.438 74 F N 0.156 120.031 119.950 -0.125 0.000 2.613 74 F HA 0.676 5.203 4.527 0.001 0.000 0.310 74 F C 0.168 175.953 175.800 -0.026 0.000 1.085 74 F CA -0.672 57.288 58.000 -0.068 0.000 0.945 74 F CB 1.467 40.439 39.000 -0.046 0.000 1.298 74 F HN 0.506 nan 8.300 nan 0.000 0.455 75 S N 1.463 117.207 115.700 0.073 0.000 2.429 75 S HA 0.082 4.552 4.470 0.001 0.000 0.292 75 S C 0.504 175.181 174.600 0.130 0.000 1.183 75 S CA -0.253 57.978 58.200 0.053 0.000 1.088 75 S CB 1.094 64.379 63.200 0.141 0.000 1.018 75 S HN 0.952 nan 8.310 nan 0.000 0.511 76 Q N 3.094 122.877 119.800 -0.028 0.000 2.331 76 Q HA 0.324 4.664 4.340 0.001 0.000 0.203 76 Q C 0.815 176.997 176.000 0.304 0.000 0.944 76 Q CA 0.740 56.626 55.803 0.139 0.000 0.892 76 Q CB 0.041 28.791 28.738 0.020 0.000 0.983 76 Q HN 1.056 nan 8.270 nan 0.000 0.482 77 G N -0.002 109.012 108.800 0.356 0.000 2.337 77 G HA2 0.094 4.054 3.960 0.001 0.000 0.298 77 G HA3 0.094 4.054 3.960 0.001 0.000 0.298 77 G C -3.206 171.894 174.900 0.334 0.000 1.335 77 G CA -0.889 44.427 45.100 0.359 0.000 0.875 77 G HN -0.068 nan 8.290 nan 0.000 0.579 78 P HA 0.626 nan 4.420 nan 0.000 0.276 78 P C 0.549 177.915 177.300 0.110 0.000 1.261 78 P CA 0.839 64.070 63.100 0.218 0.000 0.800 78 P CB 1.850 33.666 31.700 0.194 0.000 1.066 79 G N -0.706 108.145 108.800 0.084 0.000 2.351 79 G HA2 0.202 4.162 3.960 0.001 0.000 0.279 79 G HA3 0.202 4.162 3.960 0.001 0.000 0.279 79 G C -1.610 173.315 174.900 0.042 0.000 1.297 79 G CA -0.869 44.250 45.100 0.030 0.000 0.886 79 G HN 0.427 nan 8.290 nan 0.000 0.493 80 L N 2.122 123.362 121.223 0.030 0.000 2.315 80 L HA 0.417 4.758 4.340 0.001 0.000 0.283 80 L C 2.058 178.962 176.870 0.056 0.000 1.089 80 L CA 0.050 54.910 54.840 0.033 0.000 0.833 80 L CB 0.732 42.802 42.059 0.019 0.000 1.170 80 L HN 0.936 nan 8.230 nan 0.000 0.442 81 G N 4.695 113.526 108.800 0.051 0.000 2.631 81 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 81 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 81 G C -0.725 174.209 174.900 0.058 0.000 1.214 81 G CA 0.964 46.096 45.100 0.055 0.000 0.785 81 G HN 0.561 nan 8.290 nan 0.000 0.596 82 P HA -0.033 nan 4.420 nan 0.000 0.216 82 P C 2.139 179.474 177.300 0.059 0.000 1.150 82 P CA 2.107 65.231 63.100 0.042 0.000 0.837 82 P CB -0.193 31.523 31.700 0.027 0.000 0.786 83 A N -0.702 122.162 122.820 0.072 0.000 1.873 83 A HA -0.131 4.189 4.320 0.001 0.000 0.215 83 A C 2.230 179.938 177.584 0.206 0.000 1.186 83 A CA 1.275 53.399 52.037 0.146 0.000 0.616 83 A CB -1.614 17.476 19.000 0.151 0.000 0.823 83 A HN 0.091 nan 8.150 nan 0.000 0.442 84 L N -0.888 120.427 121.223 0.153 0.000 2.042 84 L HA -0.222 4.118 4.340 0.001 0.000 0.210 84 L C 2.886 179.833 176.870 0.129 0.000 1.076 84 L CA 1.580 56.515 54.840 0.159 0.000 0.749 84 L CB -0.477 41.673 42.059 0.151 0.000 0.893 84 L HN 0.362 nan 8.230 nan 0.000 0.432 85 R N -0.709 119.845 120.500 0.091 0.000 2.096 85 R HA -0.121 4.219 4.340 0.001 0.000 0.235 85 R C 2.232 178.548 176.300 0.027 0.000 1.127 85 R CA 1.166 57.295 56.100 0.048 0.000 0.968 85 R CB -0.466 29.857 30.300 0.039 0.000 0.861 85 R HN 0.206 nan 8.270 nan 0.000 0.440 86 V N 0.522 120.472 119.914 0.061 0.000 2.295 86 V HA -0.219 3.902 4.120 0.001 0.000 0.246 86 V C 2.359 178.473 176.094 0.033 0.000 1.049 86 V CA 1.603 63.938 62.300 0.059 0.000 1.024 86 V CB -0.305 31.587 31.823 0.114 0.000 0.648 86 V HN 0.118 nan 8.190 nan 0.000 0.447 87 V N 0.243 120.195 119.914 0.064 0.000 2.295 87 V HA -0.265 3.855 4.120 0.001 0.000 0.246 87 V C 2.687 178.706 176.094 -0.125 0.000 1.049 87 V CA 2.133 64.449 62.300 0.026 0.000 1.024 87 V CB -1.096 30.795 31.823 0.113 0.000 0.648 87 V HN 0.566 nan 8.190 nan 0.000 0.447 88 A N -0.416 122.279 122.820 -0.209 0.000 1.898 88 A HA -0.205 4.115 4.320 0.001 0.000 0.216 88 A C 2.393 179.720 177.584 -0.430 0.000 1.181 88 A CA 2.390 54.045 52.037 -0.637 0.000 0.620 88 A CB -0.962 17.790 19.000 -0.413 0.000 0.819 88 A HN 0.505 nan 8.150 nan 0.000 0.442 89 T N 0.439 114.871 114.554 -0.203 0.000 2.746 89 T HA -0.058 4.293 4.350 0.001 0.000 0.267 89 T C 2.214 176.841 174.700 -0.121 0.000 1.039 89 T CA 1.670 63.692 62.100 -0.131 0.000 1.142 89 T CB -0.460 68.369 68.868 -0.064 0.000 0.866 89 T HN 0.595 nan 8.240 nan 0.000 0.444 90 A N 1.392 124.148 122.820 -0.107 0.000 1.902 90 A HA 0.183 4.504 4.320 0.001 0.000 0.217 90 A C 2.646 180.173 177.584 -0.095 0.000 1.181 90 A CA 1.801 53.794 52.037 -0.075 0.000 0.623 90 A CB -1.088 17.884 19.000 -0.047 0.000 0.818 90 A HN 0.508 nan 8.150 nan 0.000 0.443 91 A N -0.239 122.478 122.820 -0.171 0.000 1.902 91 A HA -0.148 4.172 4.320 0.001 0.000 0.217 91 A C 2.252 179.752 177.584 -0.141 0.000 1.181 91 A CA 1.477 53.414 52.037 -0.167 0.000 0.623 91 A CB -0.470 18.360 19.000 -0.285 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.443 92 R N -0.572 119.809 120.500 -0.198 0.000 2.081 92 R HA -0.097 4.243 4.340 0.001 0.000 0.235 92 R C 2.487 178.753 176.300 -0.056 0.000 1.131 92 R CA 1.187 57.218 56.100 -0.115 0.000 0.960 92 R CB -0.476 29.750 30.300 -0.124 0.000 0.856 92 R HN 0.522 nan 8.270 nan 0.000 0.436 93 A N 1.246 124.033 122.820 -0.055 0.000 1.902 93 A HA -0.143 4.178 4.320 0.001 0.000 0.217 93 A C 2.179 179.770 177.584 0.012 0.000 1.181 93 A CA 1.202 53.224 52.037 -0.026 0.000 0.623 93 A CB -0.524 18.461 19.000 -0.025 0.000 0.818 93 A HN 0.180 nan 8.150 nan 0.000 0.443 94 L N -0.914 120.331 121.223 0.036 0.000 2.056 94 L HA -0.173 4.167 4.340 0.001 0.000 0.207 94 L C 3.104 180.061 176.870 0.145 0.000 1.078 94 L CA 0.989 55.909 54.840 0.132 0.000 0.749 94 L CB -0.537 41.563 42.059 0.069 0.000 0.901 94 L HN 0.441 nan 8.230 nan 0.000 0.433 95 A N -0.371 122.479 122.820 0.051 0.000 1.902 95 A HA -0.144 4.176 4.320 0.001 0.000 0.217 95 A C 2.323 179.929 177.584 0.037 0.000 1.181 95 A CA 1.803 53.862 52.037 0.038 0.000 0.623 95 A CB -0.757 18.249 19.000 0.010 0.000 0.818 95 A HN 0.192 nan 8.150 nan 0.000 0.443 96 V N 0.049 119.970 119.914 0.012 0.000 2.307 96 V HA -0.230 3.891 4.120 0.001 0.000 0.245 96 V C 2.521 178.588 176.094 -0.045 0.000 1.045 96 V CA 2.286 64.579 62.300 -0.012 0.000 1.024 96 V CB -0.628 31.181 31.823 -0.023 0.000 0.651 96 V HN 0.661 nan 8.190 nan 0.000 0.449 97 K N -0.681 119.672 120.400 -0.079 0.000 2.063 97 K HA -0.187 4.133 4.320 0.001 0.000 0.208 97 K C 1.708 178.077 176.600 -0.386 0.000 1.048 97 K CA 1.967 58.099 56.287 -0.259 0.000 0.928 97 K CB -0.143 32.147 32.500 -0.352 0.000 0.713 97 K HN 0.566 nan 8.250 nan 0.000 0.442 98 Y N 0.155 120.439 120.300 -0.028 0.000 2.507 98 Y HA 0.285 4.836 4.550 0.001 0.000 0.254 98 Y C -0.353 175.531 175.900 -0.027 0.000 1.171 98 Y CA -0.348 57.736 58.100 -0.028 0.000 1.238 98 Y CB 0.511 38.951 38.460 -0.034 0.000 1.148 98 Y HN -0.034 nan 8.280 nan 0.000 0.525 99 R N 0.910 121.450 120.500 0.066 0.000 3.205 99 R HA -0.166 4.175 4.340 0.001 0.000 0.249 99 R C -1.055 175.269 176.300 0.041 0.000 0.937 99 R CA 0.391 56.515 56.100 0.039 0.000 0.641 99 R CB -1.388 28.926 30.300 0.024 0.000 1.114 99 R HN 0.033 nan 8.270 nan 0.000 0.451 100 K N 0.813 121.233 120.400 0.033 0.000 2.259 100 K HA 0.463 4.784 4.320 0.001 0.000 0.249 100 K C -2.138 174.438 176.600 -0.039 0.000 0.942 100 K CA -2.250 54.027 56.287 -0.017 0.000 0.816 100 K CB 1.385 33.865 32.500 -0.034 0.000 1.155 100 K HN -0.086 nan 8.250 nan 0.000 0.428 101 P HA 0.231 nan 4.420 nan 0.000 0.269 101 P C -0.412 176.818 177.300 -0.117 0.000 1.215 101 P CA -0.274 62.775 63.100 -0.085 0.000 0.780 101 P CB 0.871 32.478 31.700 -0.155 0.000 0.898 102 I N 1.605 122.159 120.570 -0.027 0.000 2.608 102 I HA 0.440 4.611 4.170 0.001 0.000 0.295 102 I C -0.967 175.089 176.117 -0.101 0.000 1.049 102 I CA -1.132 60.157 61.300 -0.019 0.000 1.063 102 I CB 2.132 40.176 38.000 0.074 0.000 1.248 102 I HN 0.160 nan 8.210 nan 0.000 0.424 103 V N 3.409 123.159 119.914 -0.272 0.000 2.709 103 V HA 0.848 4.969 4.120 0.001 0.000 0.308 103 V C -0.014 175.521 176.094 -0.932 0.000 1.062 103 V CA -0.459 61.371 62.300 -0.784 0.000 0.901 103 V CB 1.140 32.637 31.823 -0.542 0.000 1.003 103 V HN 0.826 nan 8.190 nan 0.000 0.425 104 G N 2.604 110.464 108.800 -1.567 0.000 2.338 104 G HA2 0.588 4.548 3.960 0.001 0.000 0.298 104 G HA3 0.588 4.548 3.960 0.001 0.000 0.298 104 G C -0.775 173.756 174.900 -0.614 0.000 1.140 104 G CA -0.549 43.818 45.100 -1.221 0.000 0.860 104 G HN 1.009 nan 8.290 nan 0.000 0.470 105 V N 3.243 122.858 119.914 -0.499 0.000 2.555 105 V HA 0.289 4.409 4.120 0.001 0.000 0.302 105 V C 0.106 176.145 176.094 -0.092 0.000 1.038 105 V CA -1.402 60.759 62.300 -0.232 0.000 0.887 105 V CB 1.779 33.444 31.823 -0.263 0.000 0.991 105 V HN 0.805 nan 8.190 nan 0.000 0.434 106 N N 2.106 120.709 118.700 -0.162 0.000 2.452 106 N HA 0.004 4.744 4.740 0.001 0.000 0.266 106 N C 0.993 176.389 175.510 -0.190 0.000 1.175 106 N CA 0.235 53.049 53.050 -0.393 0.000 0.945 106 N CB 0.776 38.779 38.487 -0.807 0.000 1.063 106 N HN 0.871 nan 8.380 nan 0.000 0.472 107 H N 3.503 122.476 119.070 -0.163 0.000 2.353 107 H HA -0.084 4.473 4.556 0.001 0.000 0.300 107 H C 1.652 176.898 175.328 -0.138 0.000 1.090 107 H CA 2.336 58.323 56.048 -0.102 0.000 1.327 107 H CB 0.081 29.859 29.762 0.026 0.000 1.383 107 H HN 0.674 nan 8.280 nan 0.000 0.508 108 C N -0.039 119.186 119.300 -0.124 0.000 2.446 108 C HA -0.024 4.437 4.460 0.001 0.000 0.277 108 C C 2.878 177.622 174.990 -0.410 0.000 1.275 108 C CA 0.758 59.598 59.018 -0.298 0.000 1.727 108 C CB -0.957 26.776 27.740 -0.013 0.000 2.010 108 C HN 0.592 nan 8.230 nan 0.000 0.486 109 I N 1.852 122.208 120.570 -0.357 0.000 2.226 109 I HA -0.225 3.946 4.170 0.001 0.000 0.245 109 I C 2.819 178.761 176.117 -0.291 0.000 1.100 109 I CA 1.635 62.682 61.300 -0.421 0.000 1.374 109 I CB -0.587 37.268 38.000 -0.243 0.000 1.057 109 I HN 0.283 nan 8.210 nan 0.000 0.413 110 A N 0.024 122.687 122.820 -0.262 0.000 1.940 110 A HA -0.264 4.056 4.320 0.001 0.000 0.219 110 A C 2.209 179.631 177.584 -0.271 0.000 1.176 110 A CA 1.601 53.499 52.037 -0.233 0.000 0.631 110 A CB -0.971 17.854 19.000 -0.291 0.000 0.814 110 A HN 0.433 nan 8.150 nan 0.000 0.446 111 H N -0.785 118.031 119.070 -0.423 0.000 2.387 111 H HA -0.100 4.456 4.556 0.001 0.000 0.299 111 H C 2.226 177.417 175.328 -0.227 0.000 1.099 111 H CA 1.954 57.755 56.048 -0.412 0.000 1.315 111 H CB -0.141 29.151 29.762 -0.783 0.000 1.380 111 H HN 0.335 nan 8.280 nan 0.000 0.513 112 V N 0.837 120.685 119.914 -0.109 0.000 2.446 112 V HA -0.109 4.011 4.120 0.001 0.000 0.244 112 V C 2.309 178.459 176.094 0.094 0.000 1.039 112 V CA 1.068 63.360 62.300 -0.014 0.000 1.045 112 V CB -0.103 31.666 31.823 -0.090 0.000 0.681 112 V HN 0.290 nan 8.190 nan 0.000 0.459 113 E N -0.001 120.261 120.200 0.104 0.000 2.160 113 E HA -0.221 4.129 4.350 0.001 0.000 0.195 113 E C 2.084 178.871 176.600 0.312 0.000 0.991 113 E CA 1.177 57.743 56.400 0.278 0.000 0.810 113 E CB -0.312 29.577 29.700 0.314 0.000 0.742 113 E HN 0.526 nan 8.360 nan 0.000 0.466 114 I N 1.596 122.271 120.570 0.176 0.000 2.454 114 I HA -0.228 3.942 4.170 0.001 0.000 0.254 114 I C 2.324 178.504 176.117 0.104 0.000 1.156 114 I CA 1.668 63.004 61.300 0.061 0.000 1.433 114 I CB -0.461 37.563 38.000 0.040 0.000 1.082 114 I HN 0.091 nan 8.210 nan 0.000 0.432 115 T N -2.419 112.258 114.554 0.204 0.000 2.929 115 T HA -0.177 4.173 4.350 0.001 0.000 0.271 115 T C 1.801 176.604 174.700 0.172 0.000 1.085 115 T CA 1.104 63.381 62.100 0.295 0.000 1.125 115 T CB -0.543 68.491 68.868 0.277 0.000 0.874 115 T HN 0.391 nan 8.240 nan 0.000 0.494 116 K N 0.393 120.873 120.400 0.133 0.000 2.365 116 K HA 0.195 4.515 4.320 0.001 0.000 0.199 116 K C 2.176 178.769 176.600 -0.012 0.000 1.045 116 K CA 0.684 57.042 56.287 0.119 0.000 0.962 116 K CB -0.290 32.385 32.500 0.291 0.000 0.759 116 K HN 0.395 nan 8.250 nan 0.000 0.469 117 M N 0.138 119.558 119.600 -0.299 0.000 2.374 117 M HA -0.087 4.394 4.480 0.001 0.000 0.264 117 M C 0.496 176.486 176.300 -0.518 0.000 1.067 117 M CA 1.603 56.566 55.300 -0.560 0.000 1.103 117 M CB 0.166 32.178 32.600 -0.979 0.000 1.402 117 M HN 0.027 nan 8.290 nan 0.000 0.444 118 F N -0.668 119.152 119.950 -0.217 0.000 2.664 118 F HA 0.346 4.874 4.527 0.001 0.000 0.303 118 F C 1.521 177.135 175.800 -0.310 0.000 1.092 118 F CA 0.551 58.399 58.000 -0.253 0.000 1.305 118 F CB 0.373 39.177 39.000 -0.327 0.000 1.054 118 F HN 0.346 nan 8.300 nan 0.000 0.565 119 G N 0.050 108.790 108.800 -0.101 0.000 2.179 119 G HA2 -0.242 3.719 3.960 0.001 0.000 0.220 119 G HA3 -0.242 3.719 3.960 0.001 0.000 0.220 119 G C 0.077 174.917 174.900 -0.101 0.000 0.990 119 G CA -0.143 44.903 45.100 -0.091 0.000 0.646 119 G HN 0.072 nan 8.290 nan 0.000 0.517 120 V N 1.782 121.608 119.914 -0.147 0.000 2.585 120 V HA 0.272 4.392 4.120 0.001 0.000 0.296 120 V C 1.450 177.557 176.094 0.022 0.000 1.035 120 V CA 0.621 62.867 62.300 -0.091 0.000 1.084 120 V CB 1.399 33.162 31.823 -0.100 0.000 0.953 120 V HN 0.263 nan 8.190 nan 0.000 0.483 121 K N 2.401 122.827 120.400 0.044 0.000 2.225 121 K HA 0.185 4.505 4.320 0.001 0.000 0.204 121 K C 0.287 176.975 176.600 0.146 0.000 1.047 121 K CA 0.554 56.897 56.287 0.093 0.000 0.970 121 K CB 0.246 32.785 32.500 0.065 0.000 0.939 121 K HN 0.715 nan 8.250 nan 0.000 0.472 122 D N 0.936 121.394 120.400 0.098 0.000 2.752 122 D HA 0.187 4.828 4.640 0.001 0.000 0.242 122 D C -2.855 173.470 176.300 0.042 0.000 1.295 122 D CA -1.433 52.599 54.000 0.055 0.000 0.846 122 D CB 1.268 42.107 40.800 0.065 0.000 1.454 122 D HN -0.085 nan 8.370 nan 0.000 0.535 123 P HA 0.342 nan 4.420 nan 0.000 0.283 123 P C -0.350 177.011 177.300 0.101 0.000 1.271 123 P CA -0.686 62.470 63.100 0.093 0.000 0.841 123 P CB 1.624 33.400 31.700 0.126 0.000 1.122 124 V N 1.153 121.118 119.914 0.084 0.000 2.455 124 V HA 0.434 4.555 4.120 0.001 0.000 0.273 124 V C 1.145 177.318 176.094 0.132 0.000 1.045 124 V CA 0.198 62.549 62.300 0.084 0.000 0.976 124 V CB 0.425 32.255 31.823 0.012 0.000 0.993 124 V HN 0.780 nan 8.190 nan 0.000 0.475 125 G N 4.627 113.526 108.800 0.165 0.000 2.335 125 G HA2 0.549 4.510 3.960 0.001 0.000 0.316 125 G HA3 0.549 4.510 3.960 0.001 0.000 0.316 125 G C -1.061 173.933 174.900 0.157 0.000 1.129 125 G CA -0.501 44.695 45.100 0.160 0.000 0.899 125 G HN 0.584 nan 8.290 nan 0.000 0.448 126 L N 3.724 125.037 121.223 0.150 0.000 2.264 126 L HA 0.498 4.838 4.340 0.001 0.000 0.287 126 L C -1.211 175.756 176.870 0.163 0.000 1.039 126 L CA -1.386 53.537 54.840 0.138 0.000 0.829 126 L CB 0.597 42.721 42.059 0.108 0.000 1.211 126 L HN 0.492 nan 8.230 nan 0.000 0.427 127 Y N 6.501 126.805 120.300 0.007 0.000 2.385 127 Y HA 0.617 5.167 4.550 0.001 0.000 0.341 127 Y C -1.009 174.864 175.900 -0.045 0.000 0.965 127 Y CA -1.474 56.593 58.100 -0.055 0.000 1.180 127 Y CB 1.065 39.477 38.460 -0.080 0.000 1.139 127 Y HN 0.385 nan 8.280 nan 0.000 0.502 128 V N 4.097 123.900 119.914 -0.185 0.000 2.525 128 V HA 0.897 5.017 4.120 0.001 0.000 0.299 128 V C -0.444 175.511 176.094 -0.231 0.000 1.034 128 V CA -0.095 62.057 62.300 -0.247 0.000 0.863 128 V CB 0.571 32.341 31.823 -0.089 0.000 0.999 128 V HN 0.865 nan 8.190 nan 0.000 0.423 129 S N 3.112 118.640 115.700 -0.288 0.000 2.903 129 S HA 0.821 5.291 4.470 0.001 0.000 0.314 129 S C 1.096 175.666 174.600 -0.050 0.000 1.177 129 S CA -0.054 58.074 58.200 -0.120 0.000 0.859 129 S CB 1.049 64.193 63.200 -0.093 0.000 1.265 129 S HN 1.321 nan 8.310 nan 0.000 0.584 130 G N 0.460 109.279 108.800 0.032 0.000 2.511 130 G HA2 0.157 4.117 3.960 0.001 0.000 0.216 130 G HA3 0.157 4.117 3.960 0.001 0.000 0.216 130 G C 1.187 176.106 174.900 0.032 0.000 1.218 130 G CA 0.870 46.012 45.100 0.070 0.000 0.788 130 G HN 1.212 nan 8.290 nan 0.000 0.560 131 G N -0.529 108.279 108.800 0.014 0.000 2.887 131 G HA2 0.214 4.174 3.960 0.001 0.000 0.211 131 G HA3 0.214 4.174 3.960 0.001 0.000 0.211 131 G C 0.429 175.320 174.900 -0.015 0.000 1.152 131 G CA -0.316 44.788 45.100 0.008 0.000 0.769 131 G HN 0.480 nan 8.290 nan 0.000 0.541 132 N N -0.343 118.299 118.700 -0.095 0.000 2.314 132 N HA 0.605 5.345 4.740 0.001 0.000 0.304 132 N C -1.475 173.845 175.510 -0.317 0.000 1.073 132 N CA -0.302 52.626 53.050 -0.203 0.000 0.822 132 N CB 2.086 40.395 38.487 -0.297 0.000 1.280 132 N HN -0.147 nan 8.380 nan 0.000 0.489 133 T N 1.688 116.129 114.554 -0.189 0.000 3.355 133 T HA 0.289 4.639 4.350 0.001 0.000 0.324 133 T C -1.326 173.353 174.700 -0.036 0.000 0.932 133 T CA -0.550 61.479 62.100 -0.118 0.000 1.032 133 T CB 0.802 69.728 68.868 0.096 0.000 1.027 133 T HN 0.391 nan 8.240 nan 0.000 0.456 134 Q N 1.626 121.413 119.800 -0.021 0.000 2.345 134 Q HA 0.642 4.982 4.340 0.001 0.000 0.275 134 Q C -1.250 174.832 176.000 0.135 0.000 1.063 134 Q CA -1.009 54.848 55.803 0.090 0.000 0.819 134 Q CB 3.307 32.141 28.738 0.160 0.000 1.356 134 Q HN 0.378 nan 8.270 nan 0.000 0.418 135 V N 3.992 123.997 119.914 0.150 0.000 2.347 135 V HA 0.518 4.639 4.120 0.001 0.000 0.280 135 V C -0.412 175.847 176.094 0.276 0.000 1.021 135 V CA -0.512 61.899 62.300 0.184 0.000 0.847 135 V CB 0.890 32.805 31.823 0.154 0.000 0.990 135 V HN 0.560 nan 8.190 nan 0.000 0.444 136 L N 3.293 124.685 121.223 0.282 0.000 2.388 136 L HA 1.141 5.481 4.340 0.001 0.000 0.264 136 L C -0.583 176.544 176.870 0.427 0.000 0.998 136 L CA -0.715 54.347 54.840 0.371 0.000 0.817 136 L CB 2.330 44.541 42.059 0.253 0.000 1.338 136 L HN 0.608 nan 8.230 nan 0.000 0.414 137 A N 2.470 125.610 122.820 0.533 0.000 2.604 137 A HA 0.639 4.959 4.320 0.001 0.000 0.295 137 A C -1.083 176.594 177.584 0.155 0.000 1.067 137 A CA -0.685 51.565 52.037 0.355 0.000 0.683 137 A CB 1.519 20.657 19.000 0.231 0.000 1.281 137 A HN 0.792 nan 8.150 nan 0.000 0.407 138 L N 1.533 122.626 121.223 -0.216 0.000 2.477 138 L HA 0.381 4.721 4.340 0.001 0.000 0.272 138 L C 0.476 177.263 176.870 -0.138 0.000 1.157 138 L CA 0.624 55.214 54.840 -0.417 0.000 0.889 138 L CB 0.402 42.070 42.059 -0.652 0.000 1.158 138 L HN 0.836 nan 8.230 nan 0.000 0.473 139 E N 2.447 122.590 120.200 -0.096 0.000 2.311 139 E HA 0.352 4.703 4.350 0.001 0.000 0.281 139 E C 0.200 176.771 176.600 -0.049 0.000 0.905 139 E CA -0.070 56.324 56.400 -0.011 0.000 0.778 139 E CB 1.708 31.485 29.700 0.129 0.000 1.240 139 E HN 0.700 nan 8.360 nan 0.000 0.410 140 G N 2.717 111.491 108.800 -0.042 0.000 2.249 140 G HA2 -0.218 3.742 3.960 0.001 0.000 0.273 140 G HA3 -0.218 3.742 3.960 0.001 0.000 0.273 140 G C 0.883 175.744 174.900 -0.065 0.000 1.036 140 G CA 0.701 45.777 45.100 -0.041 0.000 0.824 140 G HN 1.600 nan 8.290 nan 0.000 0.504 141 G N -2.065 106.673 108.800 -0.104 0.000 2.159 141 G HA2 -0.184 3.776 3.960 0.001 0.000 0.256 141 G HA3 -0.184 3.776 3.960 0.001 0.000 0.256 141 G C 0.265 175.062 174.900 -0.172 0.000 0.977 141 G CA 1.152 46.173 45.100 -0.131 0.000 0.652 141 G HN 1.205 nan 8.290 nan 0.000 0.531 142 R N -1.778 118.621 120.500 -0.169 0.000 2.799 142 R HA 0.533 4.874 4.340 0.001 0.000 0.270 142 R C -1.088 175.114 176.300 -0.163 0.000 1.010 142 R CA -1.006 55.014 56.100 -0.134 0.000 0.916 142 R CB 1.004 31.280 30.300 -0.039 0.000 1.228 142 R HN 0.065 nan 8.270 nan 0.000 0.469 143 Y N 1.533 121.793 120.300 -0.067 0.000 2.531 143 Y HA 0.132 4.682 4.550 0.001 0.000 0.347 143 Y C 0.731 176.613 175.900 -0.030 0.000 1.024 143 Y CA 0.349 58.433 58.100 -0.028 0.000 1.306 143 Y CB 0.387 38.840 38.460 -0.013 0.000 1.149 143 Y HN 0.144 nan 8.280 nan 0.000 0.527 144 R N 2.825 123.372 120.500 0.077 0.000 2.308 144 R HA 0.480 4.820 4.340 0.001 0.000 0.305 144 R C -1.336 174.918 176.300 -0.077 0.000 1.053 144 R CA -0.553 55.479 56.100 -0.113 0.000 0.957 144 R CB 0.684 30.752 30.300 -0.388 0.000 1.022 144 R HN 0.462 nan 8.270 nan 0.000 0.461 145 V N 6.896 126.751 119.914 -0.099 0.000 2.389 145 V HA 0.110 4.230 4.120 0.001 0.000 0.264 145 V C 0.493 176.513 176.094 -0.122 0.000 1.049 145 V CA 0.030 62.329 62.300 -0.002 0.000 0.932 145 V CB 0.746 32.586 31.823 0.029 0.000 1.011 145 V HN 0.818 nan 8.190 nan 0.000 0.475 146 F N 2.889 122.865 119.950 0.042 0.000 2.270 146 F HA 0.369 4.896 4.527 0.001 0.000 0.295 146 F C 1.505 177.303 175.800 -0.002 0.000 1.087 146 F CA 1.053 59.061 58.000 0.013 0.000 1.365 146 F CB 0.242 39.256 39.000 0.024 0.000 1.056 146 F HN 0.609 nan 8.300 nan 0.000 0.506 147 G N -0.246 108.659 108.800 0.175 0.000 2.742 147 G HA2 0.573 4.534 3.960 0.001 0.000 0.296 147 G HA3 0.573 4.534 3.960 0.001 0.000 0.296 147 G C -1.726 173.208 174.900 0.057 0.000 1.436 147 G CA -0.662 44.484 45.100 0.078 0.000 0.928 147 G HN 0.102 nan 8.290 nan 0.000 0.520 148 E N -0.935 119.272 120.200 0.012 0.000 2.445 148 E HA 0.591 4.942 4.350 0.001 0.000 0.279 148 E C -1.009 175.568 176.600 -0.038 0.000 1.018 148 E CA -0.919 55.486 56.400 0.009 0.000 0.816 148 E CB 1.527 31.244 29.700 0.027 0.000 1.356 148 E HN 0.427 nan 8.360 nan 0.000 0.462 149 T N 0.739 115.280 114.554 -0.021 0.000 2.916 149 T HA 0.179 4.530 4.350 0.001 0.000 0.303 149 T C 0.798 175.467 174.700 -0.052 0.000 1.025 149 T CA -0.169 61.895 62.100 -0.059 0.000 1.142 149 T CB 0.113 69.017 68.868 0.060 0.000 0.947 149 T HN 0.475 nan 8.240 nan 0.000 0.544 150 L N 3.281 124.446 121.223 -0.096 0.000 2.529 150 L HA 0.221 4.561 4.340 0.001 0.000 0.223 150 L C 1.180 178.030 176.870 -0.033 0.000 1.113 150 L CA 0.255 55.057 54.840 -0.063 0.000 0.861 150 L CB -0.113 41.895 42.059 -0.085 0.000 1.012 150 L HN 0.732 nan 8.230 nan 0.000 0.461 151 D N 0.290 120.679 120.400 -0.019 0.000 3.000 151 D HA 0.183 4.824 4.640 0.001 0.000 0.190 151 D C 0.470 176.807 176.300 0.061 0.000 1.503 151 D CA -0.125 53.887 54.000 0.021 0.000 1.496 151 D CB 0.134 40.947 40.800 0.021 0.000 1.163 151 D HN 0.073 nan 8.370 nan 0.000 0.231 152 I N -1.096 119.546 120.570 0.121 0.000 2.740 152 I HA 0.785 4.955 4.170 0.001 0.000 0.303 152 I C 0.450 176.696 176.117 0.214 0.000 1.044 152 I CA -1.581 59.804 61.300 0.142 0.000 1.064 152 I CB 2.133 40.216 38.000 0.139 0.000 1.249 152 I HN 0.125 nan 8.210 nan 0.000 0.433 153 G N 2.465 111.339 108.800 0.123 0.000 2.544 153 G HA2 0.196 4.157 3.960 0.001 0.000 0.242 153 G HA3 0.196 4.157 3.960 0.001 0.000 0.242 153 G C 0.473 175.384 174.900 0.018 0.000 1.247 153 G CA -0.357 44.796 45.100 0.087 0.000 0.840 153 G HN 0.778 nan 8.290 nan 0.000 0.578 154 I N 2.267 122.765 120.570 -0.120 0.000 2.208 154 I HA -0.082 4.088 4.170 0.001 0.000 0.245 154 I C 2.588 178.603 176.117 -0.169 0.000 1.097 154 I CA 2.213 63.236 61.300 -0.462 0.000 1.363 154 I CB -0.669 37.034 38.000 -0.495 0.000 1.051 154 I HN 0.521 nan 8.210 nan 0.000 0.413 155 G N 0.028 108.793 108.800 -0.058 0.000 2.446 155 G HA2 -0.397 3.563 3.960 0.001 0.000 0.217 155 G HA3 -0.397 3.563 3.960 0.001 0.000 0.217 155 G C 1.585 176.514 174.900 0.049 0.000 1.168 155 G CA 1.126 46.233 45.100 0.011 0.000 0.771 155 G HN 0.499 nan 8.290 nan 0.000 0.551 156 N N 1.120 119.857 118.700 0.060 0.000 2.120 156 N HA -0.001 4.739 4.740 0.001 0.000 0.188 156 N C 2.380 177.944 175.510 0.089 0.000 1.024 156 N CA 1.731 54.838 53.050 0.095 0.000 0.852 156 N CB -0.416 38.123 38.487 0.085 0.000 1.003 156 N HN 0.259 nan 8.380 nan 0.000 0.424 157 A N 0.559 123.420 122.820 0.068 0.000 1.883 157 A HA -0.103 4.217 4.320 0.001 0.000 0.217 157 A C 2.309 179.973 177.584 0.134 0.000 1.186 157 A CA 1.408 53.522 52.037 0.128 0.000 0.624 157 A CB -0.852 18.193 19.000 0.076 0.000 0.822 157 A HN 0.408 nan 8.150 nan 0.000 0.444 158 I N -0.141 120.471 120.570 0.070 0.000 2.226 158 I HA -0.227 3.943 4.170 0.001 0.000 0.245 158 I C 1.813 177.915 176.117 -0.025 0.000 1.100 158 I CA 1.390 62.668 61.300 -0.038 0.000 1.374 158 I CB -0.472 37.532 38.000 0.007 0.000 1.057 158 I HN 0.242 nan 8.210 nan 0.000 0.413 159 D N 0.572 120.994 120.400 0.037 0.000 2.117 159 D HA -0.132 4.509 4.640 0.001 0.000 0.197 159 D C 2.394 178.733 176.300 0.065 0.000 0.987 159 D CA 1.173 55.221 54.000 0.079 0.000 0.829 159 D CB -0.290 40.641 40.800 0.218 0.000 0.961 159 D HN 0.153 nan 8.370 nan 0.000 0.460 160 V N 0.785 120.743 119.914 0.073 0.000 2.307 160 V HA -0.211 3.910 4.120 0.001 0.000 0.245 160 V C 2.184 178.292 176.094 0.023 0.000 1.045 160 V CA 1.250 63.587 62.300 0.062 0.000 1.024 160 V CB -0.623 31.255 31.823 0.092 0.000 0.651 160 V HN 0.116 nan 8.190 nan 0.000 0.449 161 F N 1.208 121.043 119.950 -0.191 0.000 2.095 161 F HA -0.225 4.302 4.527 0.001 0.000 0.298 161 F C 2.361 177.970 175.800 -0.319 0.000 1.104 161 F CA 1.676 59.473 58.000 -0.338 0.000 1.232 161 F CB -0.296 38.263 39.000 -0.736 0.000 0.987 161 F HN 0.101 nan 8.300 nan 0.000 0.475 162 A N 0.568 123.213 122.820 -0.292 0.000 1.883 162 A HA -0.271 4.050 4.320 0.001 0.000 0.217 162 A C 2.247 179.670 177.584 -0.269 0.000 1.186 162 A CA 1.955 53.801 52.037 -0.319 0.000 0.624 162 A CB -0.986 17.917 19.000 -0.162 0.000 0.822 162 A HN 0.505 nan 8.150 nan 0.000 0.444 163 R N -0.352 120.061 120.500 -0.147 0.000 2.083 163 R HA -0.232 4.108 4.340 0.001 0.000 0.237 163 R C 2.167 178.383 176.300 -0.140 0.000 1.137 163 R CA 2.029 58.074 56.100 -0.090 0.000 0.951 163 R CB -0.293 29.999 30.300 -0.014 0.000 0.851 163 R HN 0.564 nan 8.270 nan 0.000 0.434 164 E N 0.300 120.382 120.200 -0.195 0.000 2.085 164 E HA -0.186 4.164 4.350 0.001 0.000 0.194 164 E C 1.467 177.853 176.600 -0.357 0.000 0.994 164 E CA 1.353 57.626 56.400 -0.212 0.000 0.801 164 E CB -0.163 29.407 29.700 -0.216 0.000 0.743 164 E HN 0.310 nan 8.360 nan 0.000 0.453 165 L N -0.617 120.236 121.223 -0.617 0.000 2.554 165 L HA 0.264 4.604 4.340 0.001 0.000 0.226 165 L C 1.612 178.306 176.870 -0.293 0.000 1.137 165 L CA 1.209 55.634 54.840 -0.692 0.000 0.863 165 L CB -0.095 41.434 42.059 -0.885 0.000 0.985 165 L HN 0.415 nan 8.230 nan 0.000 0.451 166 G N -0.974 107.708 108.800 -0.197 0.000 2.131 166 G HA2 -0.220 3.741 3.960 0.001 0.000 0.223 166 G HA3 -0.220 3.741 3.960 0.001 0.000 0.223 166 G C -0.159 174.682 174.900 -0.097 0.000 0.990 166 G CA -0.318 44.722 45.100 -0.100 0.000 0.671 166 G HN 0.104 nan 8.290 nan 0.000 0.521 167 L N 1.963 123.104 121.223 -0.137 0.000 2.262 167 L HA 0.673 5.013 4.340 0.001 0.000 0.288 167 L C 1.297 178.127 176.870 -0.066 0.000 1.035 167 L CA -0.189 54.586 54.840 -0.109 0.000 0.820 167 L CB 0.858 42.825 42.059 -0.152 0.000 1.204 167 L HN 0.281 nan 8.230 nan 0.000 0.424 168 G N 1.876 110.661 108.800 -0.026 0.000 2.634 168 G HA2 0.147 4.108 3.960 0.001 0.000 0.255 168 G HA3 0.147 4.108 3.960 0.001 0.000 0.255 168 G C -0.458 174.480 174.900 0.064 0.000 1.205 168 G CA -0.430 44.689 45.100 0.033 0.000 0.884 168 G HN 0.387 nan 8.290 nan 0.000 0.549 169 F N 2.063 122.004 119.950 -0.015 0.000 2.529 169 F HA 0.356 4.883 4.527 0.001 0.000 0.365 169 F C -1.215 174.587 175.800 0.004 0.000 1.102 169 F CA -1.595 56.406 58.000 0.002 0.000 1.271 169 F CB 0.777 39.789 39.000 0.020 0.000 1.120 169 F HN 0.198 nan 8.300 nan 0.000 0.579 170 P HA 0.203 nan 4.420 nan 0.000 0.280 170 P C 0.165 177.202 177.300 -0.439 0.000 1.244 170 P CA -0.294 62.146 63.100 -1.100 0.000 0.784 170 P CB 1.445 32.612 31.700 -0.888 0.000 0.913 171 G N 2.357 110.964 108.800 -0.321 0.000 2.430 171 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 171 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 171 G C 1.542 176.366 174.900 -0.127 0.000 1.146 171 G CA 0.719 45.728 45.100 -0.151 0.000 0.793 171 G HN 0.604 nan 8.290 nan 0.000 0.537 172 G N 1.969 110.691 108.800 -0.129 0.000 2.586 172 G HA2 -0.199 3.761 3.960 0.001 0.000 0.218 172 G HA3 -0.199 3.761 3.960 0.001 0.000 0.218 172 G C 0.107 174.975 174.900 -0.052 0.000 1.216 172 G CA 1.423 46.486 45.100 -0.062 0.000 0.786 172 G HN 0.406 nan 8.290 nan 0.000 0.583 173 P HA -0.023 nan 4.420 nan 0.000 0.216 173 P C 1.719 178.983 177.300 -0.059 0.000 1.150 173 P CA 1.455 64.509 63.100 -0.077 0.000 0.837 173 P CB -0.014 31.623 31.700 -0.105 0.000 0.786 174 K N -0.748 119.609 120.400 -0.073 0.000 2.062 174 K HA -0.040 4.280 4.320 0.001 0.000 0.205 174 K C 1.966 178.535 176.600 -0.050 0.000 1.051 174 K CA 1.092 57.339 56.287 -0.066 0.000 0.941 174 K CB -0.833 31.615 32.500 -0.086 0.000 0.719 174 K HN -0.015 nan 8.250 nan 0.000 0.440 175 V N 1.846 121.731 119.914 -0.049 0.000 2.427 175 V HA -0.222 3.899 4.120 0.001 0.000 0.248 175 V C 2.289 178.400 176.094 0.028 0.000 1.051 175 V CA 1.670 63.960 62.300 -0.017 0.000 1.048 175 V CB -0.363 31.449 31.823 -0.018 0.000 0.666 175 V HN 0.379 nan 8.190 nan 0.000 0.456 176 E N 0.388 120.608 120.200 0.034 0.000 2.085 176 E HA -0.322 4.028 4.350 0.001 0.000 0.194 176 E C 2.222 178.854 176.600 0.053 0.000 0.994 176 E CA 1.691 58.130 56.400 0.066 0.000 0.801 176 E CB -0.008 29.726 29.700 0.056 0.000 0.743 176 E HN 0.456 nan 8.360 nan 0.000 0.453 177 K N 0.832 121.243 120.400 0.020 0.000 2.026 177 K HA -0.111 4.210 4.320 0.001 0.000 0.208 177 K C 2.107 178.723 176.600 0.026 0.000 1.048 177 K CA 1.224 57.519 56.287 0.013 0.000 0.929 177 K CB -0.481 32.014 32.500 -0.009 0.000 0.713 177 K HN 0.170 nan 8.250 nan 0.000 0.439 178 L N 0.108 121.346 121.223 0.024 0.000 2.042 178 L HA -0.167 4.174 4.340 0.001 0.000 0.210 178 L C 2.466 179.384 176.870 0.080 0.000 1.076 178 L CA 1.398 56.261 54.840 0.037 0.000 0.749 178 L CB -0.730 41.343 42.059 0.023 0.000 0.893 178 L HN 0.326 nan 8.230 nan 0.000 0.432 179 A N -0.134 122.753 122.820 0.113 0.000 1.978 179 A HA -0.230 4.091 4.320 0.001 0.000 0.220 179 A C 2.086 179.783 177.584 0.189 0.000 1.170 179 A CA 1.644 53.799 52.037 0.197 0.000 0.636 179 A CB -0.442 18.673 19.000 0.191 0.000 0.810 179 A HN 0.481 nan 8.150 nan 0.000 0.448 180 E N -0.296 119.971 120.200 0.113 0.000 2.265 180 E HA -0.158 4.192 4.350 0.001 0.000 0.196 180 E C 1.458 178.069 176.600 0.019 0.000 0.996 180 E CA 1.172 57.614 56.400 0.070 0.000 0.832 180 E CB -0.085 29.643 29.700 0.048 0.000 0.756 180 E HN 0.618 nan 8.360 nan 0.000 0.491 181 K N 0.365 120.776 120.400 0.019 0.000 2.404 181 K HA 0.099 4.419 4.320 0.001 0.000 0.194 181 K C 0.767 177.347 176.600 -0.034 0.000 1.023 181 K CA -0.039 56.244 56.287 -0.007 0.000 1.094 181 K CB 0.828 33.333 32.500 0.008 0.000 0.841 181 K HN -0.032 nan 8.250 nan 0.000 0.523 182 G N 2.230 110.999 108.800 -0.052 0.000 2.442 182 G HA2 -0.018 3.942 3.960 0.001 0.000 0.249 182 G HA3 -0.018 3.942 3.960 0.001 0.000 0.249 182 G C 0.263 174.960 174.900 -0.338 0.000 1.263 182 G CA -0.272 44.750 45.100 -0.130 0.000 0.846 182 G HN 0.390 nan 8.290 nan 0.000 0.555 183 E N 0.131 120.197 120.200 -0.223 0.000 2.676 183 E HA 0.219 4.570 4.350 0.001 0.000 0.225 183 E C 0.234 176.769 176.600 -0.108 0.000 0.944 183 E CA -0.354 55.931 56.400 -0.191 0.000 1.156 183 E CB 0.652 30.299 29.700 -0.088 0.000 1.117 183 E HN 0.335 nan 8.360 nan 0.000 0.523 184 K N 0.767 121.141 120.400 -0.044 0.000 2.535 184 K HA 0.191 4.511 4.320 0.001 0.000 0.251 184 K C -2.026 174.738 176.600 0.272 0.000 0.942 184 K CA -0.845 55.504 56.287 0.103 0.000 0.798 184 K CB 1.984 34.542 32.500 0.097 0.000 1.267 184 K HN 0.016 nan 8.250 nan 0.000 0.434 185 Y N 5.131 125.569 120.300 0.231 0.000 2.359 185 Y HA 0.358 4.909 4.550 0.001 0.000 0.334 185 Y C -0.673 175.291 175.900 0.106 0.000 1.058 185 Y CA -0.172 58.067 58.100 0.231 0.000 1.244 185 Y CB 0.481 39.049 38.460 0.180 0.000 1.187 185 Y HN 0.413 nan 8.280 nan 0.000 0.510 186 I N 6.334 126.500 120.570 -0.674 0.000 2.339 186 I HA 0.192 4.362 4.170 0.001 0.000 0.290 186 I C -0.662 174.874 176.117 -0.968 0.000 0.994 186 I CA -1.155 59.784 61.300 -0.602 0.000 1.191 186 I CB 1.349 39.061 38.000 -0.480 0.000 1.343 186 I HN 0.590 nan 8.210 nan 0.000 0.458 187 E N 7.259 127.134 120.200 -0.543 0.000 2.480 187 E HA 0.318 4.669 4.350 0.001 0.000 0.258 187 E C -1.061 175.393 176.600 -0.243 0.000 0.984 187 E CA 0.287 56.511 56.400 -0.293 0.000 0.930 187 E CB 0.271 29.945 29.700 -0.042 0.000 0.936 187 E HN 0.427 nan 8.360 nan 0.000 0.466 188 L N 3.393 124.529 121.223 -0.144 0.000 2.376 188 L HA 0.507 4.848 4.340 0.001 0.000 0.258 188 L C -2.277 174.587 176.870 -0.010 0.000 1.013 188 L CA -2.830 51.947 54.840 -0.106 0.000 0.822 188 L CB 2.142 44.097 42.059 -0.174 0.000 1.388 188 L HN 0.414 nan 8.230 nan 0.000 0.413 189 P HA -0.004 nan 4.420 nan 0.000 0.264 189 P C -1.132 176.204 177.300 0.059 0.000 1.193 189 P CA -0.019 63.091 63.100 0.017 0.000 0.763 189 P CB 0.127 31.818 31.700 -0.015 0.000 0.810 190 Y N 2.546 122.814 120.300 -0.054 0.000 2.411 190 Y HA 0.263 4.814 4.550 0.001 0.000 0.333 190 Y C 1.272 177.121 175.900 -0.085 0.000 1.186 190 Y CA -0.431 57.633 58.100 -0.060 0.000 1.381 190 Y CB 0.622 39.054 38.460 -0.046 0.000 1.273 190 Y HN 0.507 nan 8.280 nan 0.000 0.546 191 A N 5.062 127.535 122.820 -0.577 0.000 2.345 191 A HA 0.327 4.647 4.320 0.001 0.000 0.225 191 A C -0.262 176.962 177.584 -0.600 0.000 1.243 191 A CA -0.078 51.657 52.037 -0.503 0.000 0.875 191 A CB -0.521 18.274 19.000 -0.341 0.000 0.929 191 A HN 0.377 nan 8.150 nan 0.000 0.502 192 V N 0.857 120.355 119.914 -0.692 0.000 2.432 192 V HA 0.278 4.398 4.120 0.001 0.000 0.275 192 V C 0.148 176.117 176.094 -0.208 0.000 1.043 192 V CA -0.285 61.773 62.300 -0.404 0.000 0.925 192 V CB 1.229 32.872 31.823 -0.300 0.000 0.985 192 V HN 0.390 nan 8.190 nan 0.000 0.466 193 K N 3.889 124.184 120.400 -0.175 0.000 2.575 193 K HA 0.558 4.878 4.320 0.001 0.000 0.236 193 K C 0.755 177.310 176.600 -0.076 0.000 0.976 193 K CA 0.454 56.676 56.287 -0.109 0.000 0.985 193 K CB 0.849 33.274 32.500 -0.125 0.000 1.198 193 K HN 0.929 nan 8.250 nan 0.000 0.464 194 G N 3.550 112.324 108.800 -0.043 0.000 2.574 194 G HA2 -0.349 3.612 3.960 0.001 0.000 0.301 194 G HA3 -0.349 3.612 3.960 0.001 0.000 0.301 194 G C 0.653 175.538 174.900 -0.025 0.000 1.166 194 G CA 0.414 45.498 45.100 -0.027 0.000 0.971 194 G HN 0.504 nan 8.290 nan 0.000 0.542 195 M N 1.895 121.480 119.600 -0.024 0.000 2.510 195 M HA 0.241 4.722 4.480 0.001 0.000 0.256 195 M C 0.542 176.827 176.300 -0.026 0.000 1.132 195 M CA 0.712 56.007 55.300 -0.008 0.000 1.105 195 M CB -0.608 31.997 32.600 0.008 0.000 1.375 195 M HN 0.405 nan 8.290 nan 0.000 0.477 196 D N 0.121 120.484 120.400 -0.063 0.000 2.487 196 D HA 0.458 5.098 4.640 0.001 0.000 0.262 196 D C -0.298 175.893 176.300 -0.182 0.000 1.130 196 D CA -0.449 53.494 54.000 -0.095 0.000 1.038 196 D CB 2.000 42.747 40.800 -0.089 0.000 1.142 196 D HN -0.102 nan 8.370 nan 0.000 0.575 197 L N 0.397 121.469 121.223 -0.251 0.000 2.325 197 L HA 0.412 4.753 4.340 0.001 0.000 0.278 197 L C 0.177 176.686 176.870 -0.601 0.000 1.023 197 L CA -0.304 54.234 54.840 -0.504 0.000 0.811 197 L CB 1.090 42.809 42.059 -0.567 0.000 1.249 197 L HN 0.262 nan 8.230 nan 0.000 0.431 198 S N 1.536 116.773 115.700 -0.773 0.000 2.736 198 S HA 0.553 5.023 4.470 0.001 0.000 0.285 198 S C -0.187 174.049 174.600 -0.607 0.000 1.163 198 S CA -0.353 57.513 58.200 -0.556 0.000 1.025 198 S CB 0.551 63.579 63.200 -0.286 0.000 1.030 198 S HN 0.350 nan 8.310 nan 0.000 0.486 199 F N 2.258 122.154 119.950 -0.091 0.000 2.724 199 F HA 0.318 4.845 4.527 0.001 0.000 0.306 199 F C 2.416 178.174 175.800 -0.069 0.000 1.100 199 F CA -0.082 57.850 58.000 -0.113 0.000 1.255 199 F CB -0.187 38.761 39.000 -0.087 0.000 1.072 199 F HN 0.574 nan 8.300 nan 0.000 0.589 200 S N 0.426 116.183 115.700 0.094 0.000 2.368 200 S HA -0.120 4.351 4.470 0.001 0.000 0.225 200 S C 2.489 177.120 174.600 0.051 0.000 1.030 200 S CA 1.757 60.004 58.200 0.079 0.000 0.999 200 S CB -0.748 62.481 63.200 0.049 0.000 0.844 200 S HN 0.435 nan 8.310 nan 0.000 0.459 201 G N 1.541 110.347 108.800 0.010 0.000 2.418 201 G HA2 -0.156 3.805 3.960 0.001 0.000 0.217 201 G HA3 -0.156 3.805 3.960 0.001 0.000 0.217 201 G C 1.389 176.284 174.900 -0.007 0.000 1.158 201 G CA 1.098 46.197 45.100 -0.001 0.000 0.771 201 G HN 0.512 nan 8.290 nan 0.000 0.545 202 L N 0.218 121.417 121.223 -0.039 0.000 2.017 202 L HA 0.043 4.383 4.340 0.001 0.000 0.208 202 L C 2.528 179.365 176.870 -0.055 0.000 1.073 202 L CA 1.784 56.555 54.840 -0.114 0.000 0.745 202 L CB -0.642 41.276 42.059 -0.235 0.000 0.894 202 L HN 0.195 nan 8.230 nan 0.000 0.432 203 L N -0.512 120.748 121.223 0.062 0.000 2.017 203 L HA -0.174 4.166 4.340 0.001 0.000 0.208 203 L C 2.600 179.581 176.870 0.185 0.000 1.073 203 L CA 2.609 57.596 54.840 0.246 0.000 0.745 203 L CB -1.256 40.958 42.059 0.260 0.000 0.894 203 L HN 0.640 nan 8.230 nan 0.000 0.432 204 T N -3.445 111.182 114.554 0.121 0.000 2.821 204 T HA -0.192 4.159 4.350 0.001 0.000 0.267 204 T C 1.776 176.536 174.700 0.100 0.000 1.046 204 T CA 1.195 63.360 62.100 0.108 0.000 1.139 204 T CB -0.494 68.420 68.868 0.077 0.000 0.871 204 T HN 0.392 nan 8.240 nan 0.000 0.454 205 E N 2.231 122.470 120.200 0.066 0.000 2.077 205 E HA 0.056 4.407 4.350 0.001 0.000 0.193 205 E C 2.350 178.989 176.600 0.065 0.000 0.989 205 E CA 1.402 57.830 56.400 0.046 0.000 0.800 205 E CB -0.922 28.779 29.700 0.001 0.000 0.746 205 E HN 0.592 nan 8.360 nan 0.000 0.452 206 A N 0.525 123.389 122.820 0.074 0.000 1.908 206 A HA -0.158 4.162 4.320 0.001 0.000 0.218 206 A C 2.363 180.130 177.584 0.306 0.000 1.181 206 A CA 1.635 53.741 52.037 0.114 0.000 0.627 206 A CB -0.745 18.250 19.000 -0.009 0.000 0.818 206 A HN 0.371 nan 8.150 nan 0.000 0.445 207 I N -1.037 119.720 120.570 0.311 0.000 2.252 207 I HA -0.257 3.913 4.170 0.001 0.000 0.245 207 I C 2.782 179.062 176.117 0.272 0.000 1.102 207 I CA 1.263 62.759 61.300 0.327 0.000 1.385 207 I CB -0.338 37.809 38.000 0.244 0.000 1.064 207 I HN 0.287 nan 8.210 nan 0.000 0.414 208 R N 0.878 121.489 120.500 0.186 0.000 2.091 208 R HA -0.172 4.168 4.340 0.001 0.000 0.238 208 R C 2.297 178.695 176.300 0.164 0.000 1.136 208 R CA 1.346 57.533 56.100 0.144 0.000 0.959 208 R CB -0.281 30.080 30.300 0.103 0.000 0.856 208 R HN 0.375 nan 8.270 nan 0.000 0.437 209 K N -0.367 120.141 120.400 0.179 0.000 2.097 209 K HA -0.191 4.130 4.320 0.001 0.000 0.205 209 K C 2.016 178.809 176.600 0.322 0.000 1.050 209 K CA 1.260 57.684 56.287 0.229 0.000 0.938 209 K CB -0.273 32.226 32.500 -0.001 0.000 0.718 209 K HN 0.189 nan 8.250 nan 0.000 0.442 210 Y N 2.169 122.577 120.300 0.180 0.000 2.145 210 Y HA -0.185 4.365 4.550 0.001 0.000 0.286 210 Y C 1.943 177.909 175.900 0.109 0.000 1.145 210 Y CA 1.490 59.682 58.100 0.153 0.000 1.148 210 Y CB -0.075 38.452 38.460 0.112 0.000 0.981 210 Y HN -0.106 nan 8.280 nan 0.000 0.507 211 R N -0.090 120.395 120.500 -0.024 0.000 2.237 211 R HA -0.095 4.245 4.340 0.001 0.000 0.219 211 R C 2.513 178.753 176.300 -0.099 0.000 1.080 211 R CA 1.090 57.108 56.100 -0.136 0.000 0.995 211 R CB -0.412 29.896 30.300 0.012 0.000 0.875 211 R HN 0.515 nan 8.270 nan 0.000 0.462 212 S N -0.448 115.245 115.700 -0.012 0.000 2.423 212 S HA -0.032 4.439 4.470 0.001 0.000 0.231 212 S C 1.673 176.235 174.600 -0.063 0.000 1.014 212 S CA 0.872 59.069 58.200 -0.005 0.000 0.965 212 S CB -0.005 63.237 63.200 0.070 0.000 0.785 212 S HN 0.483 nan 8.310 nan 0.000 0.495 213 G N 1.284 110.030 108.800 -0.091 0.000 2.168 213 G HA2 -0.309 3.652 3.960 0.001 0.000 0.263 213 G HA3 -0.309 3.652 3.960 0.001 0.000 0.263 213 G C 0.719 175.555 174.900 -0.106 0.000 0.977 213 G CA 0.666 45.699 45.100 -0.113 0.000 0.659 213 G HN 0.591 nan 8.290 nan 0.000 0.533 214 K N -1.239 119.061 120.400 -0.166 0.000 2.365 214 K HA 0.235 4.556 4.320 0.001 0.000 0.197 214 K C 0.297 176.591 176.600 -0.509 0.000 1.042 214 K CA 0.556 56.599 56.287 -0.407 0.000 0.987 214 K CB 0.199 32.306 32.500 -0.656 0.000 0.779 214 K HN 0.537 nan 8.250 nan 0.000 0.484 215 Y N 0.210 120.522 120.300 0.020 0.000 2.562 215 Y HA 0.356 4.906 4.550 0.001 0.000 0.343 215 Y C 0.135 176.071 175.900 0.059 0.000 1.025 215 Y CA -1.359 56.767 58.100 0.044 0.000 1.082 215 Y CB 0.966 39.466 38.460 0.067 0.000 1.264 215 Y HN -0.321 nan 8.280 nan 0.000 0.478 216 R N 0.767 121.405 120.500 0.229 0.000 2.442 216 R HA 0.095 4.435 4.340 0.001 0.000 0.291 216 R C 1.102 177.520 176.300 0.196 0.000 1.069 216 R CA -0.008 56.190 56.100 0.163 0.000 1.022 216 R CB 1.072 31.442 30.300 0.117 0.000 0.976 216 R HN 0.761 nan 8.270 nan 0.000 0.443 217 V N 3.743 123.765 119.914 0.179 0.000 2.392 217 V HA -0.276 3.844 4.120 0.001 0.000 0.249 217 V C 1.265 177.442 176.094 0.138 0.000 1.059 217 V CA 2.173 64.578 62.300 0.175 0.000 1.051 217 V CB -0.090 31.809 31.823 0.126 0.000 0.658 217 V HN 0.765 nan 8.190 nan 0.000 0.455 218 E N 0.162 120.428 120.200 0.111 0.000 2.153 218 E HA -0.171 4.179 4.350 0.001 0.000 0.194 218 E C 1.914 178.605 176.600 0.152 0.000 0.988 218 E CA 1.556 58.019 56.400 0.106 0.000 0.811 218 E CB -0.322 29.417 29.700 0.066 0.000 0.746 218 E HN 0.674 nan 8.360 nan 0.000 0.466 219 D N -0.083 120.408 120.400 0.151 0.000 2.149 219 D HA -0.081 4.559 4.640 0.001 0.000 0.201 219 D C 1.916 178.328 176.300 0.186 0.000 0.972 219 D CA 0.647 54.755 54.000 0.179 0.000 0.835 219 D CB -0.098 40.792 40.800 0.149 0.000 0.966 219 D HN 0.176 nan 8.370 nan 0.000 0.476 220 L N 0.682 122.004 121.223 0.164 0.000 2.056 220 L HA -0.114 4.226 4.340 0.001 0.000 0.207 220 L C 2.531 179.514 176.870 0.188 0.000 1.078 220 L CA 1.095 56.023 54.840 0.147 0.000 0.749 220 L CB -0.395 41.826 42.059 0.269 0.000 0.901 220 L HN -0.029 nan 8.230 nan 0.000 0.433 221 A N -0.580 122.403 122.820 0.271 0.000 1.902 221 A HA -0.302 4.018 4.320 0.001 0.000 0.217 221 A C 2.206 179.892 177.584 0.170 0.000 1.181 221 A CA 1.769 53.957 52.037 0.252 0.000 0.623 221 A CB -0.957 18.166 19.000 0.205 0.000 0.818 221 A HN 0.496 nan 8.150 nan 0.000 0.443 222 Y N 1.485 121.831 120.300 0.078 0.000 2.128 222 Y HA -0.217 4.333 4.550 0.001 0.000 0.284 222 Y C 2.652 178.602 175.900 0.084 0.000 1.154 222 Y CA 1.946 60.090 58.100 0.072 0.000 1.149 222 Y CB -0.516 37.993 38.460 0.083 0.000 0.976 222 Y HN 0.292 nan 8.280 nan 0.000 0.505 223 S N 0.256 115.943 115.700 -0.021 0.000 2.383 223 S HA -0.177 4.294 4.470 0.001 0.000 0.227 223 S C 1.790 176.318 174.600 -0.120 0.000 1.026 223 S CA 1.191 59.332 58.200 -0.099 0.000 0.981 223 S CB -0.908 62.131 63.200 -0.269 0.000 0.818 223 S HN 0.578 nan 8.310 nan 0.000 0.472 224 F N 2.400 122.164 119.950 -0.310 0.000 2.069 224 F HA -0.212 4.316 4.527 0.001 0.000 0.298 224 F C 2.612 178.132 175.800 -0.468 0.000 1.113 224 F CA 1.684 59.427 58.000 -0.429 0.000 1.214 224 F CB -0.310 38.297 39.000 -0.654 0.000 0.978 224 F HN 0.177 nan 8.300 nan 0.000 0.474 225 Q N -0.216 119.424 119.800 -0.268 0.000 2.050 225 Q HA -0.205 4.136 4.340 0.001 0.000 0.202 225 Q C 2.153 177.752 176.000 -0.667 0.000 0.980 225 Q CA 1.572 56.928 55.803 -0.745 0.000 0.840 225 Q CB -0.284 28.142 28.738 -0.520 0.000 0.898 225 Q HN 0.409 nan 8.270 nan 0.000 0.424 226 E N -0.046 119.911 120.200 -0.405 0.000 2.118 226 E HA -0.134 4.216 4.350 0.001 0.000 0.195 226 E C 2.025 178.531 176.600 -0.158 0.000 0.992 226 E CA 1.462 57.692 56.400 -0.283 0.000 0.804 226 E CB -0.273 29.172 29.700 -0.426 0.000 0.741 226 E HN 0.364 nan 8.360 nan 0.000 0.458 227 T N 1.106 115.579 114.554 -0.135 0.000 2.732 227 T HA -0.023 4.327 4.350 0.001 0.000 0.261 227 T C 2.012 176.663 174.700 -0.082 0.000 1.040 227 T CA 1.441 63.521 62.100 -0.033 0.000 1.145 227 T CB -0.267 68.576 68.868 -0.043 0.000 0.866 227 T HN 0.262 nan 8.240 nan 0.000 0.427 228 A N 1.368 124.022 122.820 -0.277 0.000 1.877 228 A HA 0.001 4.321 4.320 0.001 0.000 0.216 228 A C 1.975 179.613 177.584 0.091 0.000 1.186 228 A CA 1.323 53.260 52.037 -0.167 0.000 0.620 228 A CB -0.909 17.790 19.000 -0.503 0.000 0.822 228 A HN 0.405 nan 8.150 nan 0.000 0.443 229 F N 0.117 120.033 119.950 -0.057 0.000 2.186 229 F HA 0.027 4.554 4.527 0.001 0.000 0.299 229 F C 2.820 178.615 175.800 -0.009 0.000 1.090 229 F CA 0.112 58.093 58.000 -0.032 0.000 1.307 229 F CB -1.298 37.676 39.000 -0.043 0.000 1.019 229 F HN 0.275 nan 8.300 nan 0.000 0.489 230 A N 0.234 123.166 122.820 0.187 0.000 1.940 230 A HA -0.068 4.253 4.320 0.001 0.000 0.219 230 A C 2.503 180.190 177.584 0.172 0.000 1.176 230 A CA 1.887 54.021 52.037 0.162 0.000 0.631 230 A CB -1.183 17.920 19.000 0.172 0.000 0.814 230 A HN 0.283 nan 8.150 nan 0.000 0.446 231 A N -0.174 122.692 122.820 0.076 0.000 1.902 231 A HA -0.045 4.276 4.320 0.001 0.000 0.217 231 A C 2.169 179.749 177.584 -0.006 0.000 1.181 231 A CA 1.489 53.445 52.037 -0.136 0.000 0.623 231 A CB -0.615 18.169 19.000 -0.358 0.000 0.818 231 A HN 0.480 nan 8.150 nan 0.000 0.443 232 L N -0.493 120.784 121.223 0.090 0.000 2.017 232 L HA -0.177 4.163 4.340 0.001 0.000 0.208 232 L C 2.526 179.425 176.870 0.049 0.000 1.073 232 L CA 1.238 56.134 54.840 0.093 0.000 0.745 232 L CB -0.667 41.467 42.059 0.126 0.000 0.894 232 L HN 0.251 nan 8.230 nan 0.000 0.432 233 V N -0.095 119.846 119.914 0.046 0.000 2.343 233 V HA -0.291 3.829 4.120 0.001 0.000 0.247 233 V C 2.476 178.581 176.094 0.019 0.000 1.051 233 V CA 1.999 64.307 62.300 0.012 0.000 1.036 233 V CB -0.503 31.319 31.823 -0.002 0.000 0.654 233 V HN 0.516 nan 8.190 nan 0.000 0.451 234 E N 0.297 120.525 120.200 0.047 0.000 2.031 234 E HA -0.203 4.147 4.350 0.001 0.000 0.193 234 E C 2.180 178.797 176.600 0.028 0.000 0.994 234 E CA 1.909 58.340 56.400 0.052 0.000 0.800 234 E CB -0.080 29.687 29.700 0.112 0.000 0.752 234 E HN 0.397 nan 8.360 nan 0.000 0.447 235 V N 0.899 120.825 119.914 0.020 0.000 2.343 235 V HA -0.259 3.862 4.120 0.001 0.000 0.247 235 V C 2.406 178.509 176.094 0.015 0.000 1.051 235 V CA 2.166 64.478 62.300 0.019 0.000 1.036 235 V CB -0.846 30.986 31.823 0.016 0.000 0.654 235 V HN 0.399 nan 8.190 nan 0.000 0.451 236 T N -0.426 114.137 114.554 0.015 0.000 2.708 236 T HA -0.260 4.091 4.350 0.001 0.000 0.266 236 T C 1.884 176.569 174.700 -0.025 0.000 1.037 236 T CA 1.898 64.000 62.100 0.004 0.000 1.146 236 T CB -0.224 68.654 68.868 0.017 0.000 0.865 236 T HN 0.646 nan 8.240 nan 0.000 0.435 237 E N 0.902 121.091 120.200 -0.018 0.000 2.077 237 E HA -0.157 4.194 4.350 0.001 0.000 0.193 237 E C 2.418 178.999 176.600 -0.031 0.000 0.989 237 E CA 0.914 57.300 56.400 -0.025 0.000 0.800 237 E CB 0.018 29.709 29.700 -0.016 0.000 0.746 237 E HN 0.380 nan 8.360 nan 0.000 0.452 238 R N -0.000 120.486 120.500 -0.022 0.000 2.091 238 R HA -0.147 4.194 4.340 0.001 0.000 0.238 238 R C 2.437 178.694 176.300 -0.071 0.000 1.136 238 R CA 1.257 57.345 56.100 -0.020 0.000 0.959 238 R CB -0.371 29.931 30.300 0.004 0.000 0.856 238 R HN 0.196 nan 8.270 nan 0.000 0.437 239 A N 0.634 123.359 122.820 -0.159 0.000 1.902 239 A HA -0.113 4.208 4.320 0.001 0.000 0.217 239 A C 2.372 179.769 177.584 -0.311 0.000 1.181 239 A CA 1.373 53.150 52.037 -0.434 0.000 0.623 239 A CB -0.540 18.151 19.000 -0.516 0.000 0.818 239 A HN 0.120 nan 8.150 nan 0.000 0.443 240 V N -0.055 119.763 119.914 -0.161 0.000 2.287 240 V HA -0.287 3.834 4.120 0.001 0.000 0.248 240 V C 3.075 179.124 176.094 -0.076 0.000 1.053 240 V CA 2.060 64.300 62.300 -0.099 0.000 1.027 240 V CB -1.285 30.508 31.823 -0.049 0.000 0.646 240 V HN 0.624 nan 8.190 nan 0.000 0.447 241 A N -0.523 122.269 122.820 -0.048 0.000 1.908 241 A HA -0.312 4.008 4.320 0.001 0.000 0.218 241 A C 2.117 179.700 177.584 -0.000 0.000 1.181 241 A CA 2.473 54.500 52.037 -0.017 0.000 0.627 241 A CB -0.802 18.200 19.000 0.003 0.000 0.818 241 A HN 0.790 nan 8.150 nan 0.000 0.445 242 H N 0.305 119.322 119.070 -0.088 0.000 2.307 242 H HA -0.086 4.471 4.556 0.001 0.000 0.303 242 H C 2.308 177.605 175.328 -0.052 0.000 1.073 242 H CA 2.704 58.721 56.048 -0.053 0.000 1.338 242 H CB -0.377 29.367 29.762 -0.030 0.000 1.389 242 H HN 0.480 nan 8.280 nan 0.000 0.503 243 T N -1.784 112.630 114.554 -0.232 0.000 2.951 243 T HA -0.034 4.316 4.350 0.001 0.000 0.268 243 T C 0.889 175.491 174.700 -0.163 0.000 1.073 243 T CA 0.879 62.840 62.100 -0.232 0.000 1.134 243 T CB -0.184 68.595 68.868 -0.149 0.000 0.884 243 T HN 0.642 nan 8.240 nan 0.000 0.479 244 E N 0.320 120.446 120.200 -0.123 0.000 2.971 244 E HA -0.166 4.184 4.350 0.001 0.000 0.278 244 E C -0.438 176.131 176.600 -0.052 0.000 1.009 244 E CA 0.382 56.736 56.400 -0.077 0.000 0.862 244 E CB -1.457 28.197 29.700 -0.076 0.000 1.436 244 E HN 0.659 nan 8.360 nan 0.000 0.434 245 K N 0.887 121.256 120.400 -0.052 0.000 2.258 245 K HA 0.076 4.397 4.320 0.001 0.000 0.264 245 K C 0.628 177.225 176.600 -0.005 0.000 1.007 245 K CA 0.526 56.799 56.287 -0.024 0.000 0.941 245 K CB 0.335 32.823 32.500 -0.021 0.000 0.966 245 K HN 0.110 nan 8.250 nan 0.000 0.480 246 D N 0.774 121.181 120.400 0.011 0.000 2.463 246 D HA -0.011 4.629 4.640 0.001 0.000 0.224 246 D C -0.536 175.791 176.300 0.045 0.000 1.174 246 D CA -0.292 53.721 54.000 0.022 0.000 0.829 246 D CB 0.076 40.887 40.800 0.017 0.000 0.993 246 D HN 0.557 nan 8.370 nan 0.000 0.497 247 E N -0.775 119.459 120.200 0.057 0.000 2.352 247 E HA 0.527 4.877 4.350 0.001 0.000 0.280 247 E C -1.513 175.158 176.600 0.119 0.000 0.930 247 E CA -1.150 55.305 56.400 0.093 0.000 0.765 247 E CB 1.990 31.735 29.700 0.076 0.000 1.219 247 E HN -0.129 nan 8.360 nan 0.000 0.434 248 V N 1.651 121.679 119.914 0.190 0.000 2.604 248 V HA 0.462 4.582 4.120 0.001 0.000 0.305 248 V C -0.097 176.152 176.094 0.258 0.000 1.043 248 V CA -0.792 61.650 62.300 0.236 0.000 0.888 248 V CB 1.661 33.655 31.823 0.284 0.000 0.995 248 V HN 0.634 nan 8.190 nan 0.000 0.429 249 V N 3.422 123.450 119.914 0.190 0.000 2.628 249 V HA 0.802 4.922 4.120 0.001 0.000 0.306 249 V C -0.892 175.274 176.094 0.120 0.000 1.045 249 V CA -0.927 61.436 62.300 0.104 0.000 0.905 249 V CB 1.764 33.672 31.823 0.142 0.000 0.997 249 V HN 0.684 nan 8.190 nan 0.000 0.436 250 L N 6.326 127.557 121.223 0.013 0.000 2.305 250 L HA 0.873 5.214 4.340 0.001 0.000 0.284 250 L C -0.227 176.645 176.870 0.003 0.000 1.013 250 L CA -0.036 54.846 54.840 0.071 0.000 0.819 250 L CB 1.348 43.498 42.059 0.151 0.000 1.227 250 L HN 0.978 nan 8.230 nan 0.000 0.417 251 V N 2.104 122.057 119.914 0.064 0.000 3.160 251 V HA 1.102 5.222 4.120 0.001 0.000 0.310 251 V C 0.077 176.240 176.094 0.114 0.000 1.181 251 V CA -0.205 62.139 62.300 0.073 0.000 1.047 251 V CB 1.023 32.892 31.823 0.077 0.000 1.068 251 V HN 1.442 nan 8.190 nan 0.000 0.441 252 G N 0.278 109.118 108.800 0.067 0.000 2.663 252 G HA2 0.304 4.264 3.960 0.001 0.000 0.686 252 G HA3 0.304 4.264 3.960 0.001 0.000 0.686 252 G C 0.595 175.544 174.900 0.082 0.000 1.288 252 G CA -0.183 44.933 45.100 0.027 0.000 0.836 252 G HN 2.080 nan 8.290 nan 0.000 0.584 253 G N -1.229 107.629 108.800 0.097 0.000 2.462 253 G HA2 0.101 4.061 3.960 0.001 0.000 0.220 253 G HA3 0.101 4.061 3.960 0.001 0.000 0.220 253 G C 1.750 176.791 174.900 0.235 0.000 1.121 253 G CA 2.140 47.344 45.100 0.175 0.000 0.758 253 G HN 1.460 nan 8.290 nan 0.000 0.559 254 V N 1.148 121.125 119.914 0.104 0.000 3.380 254 V HA 0.074 4.194 4.120 0.001 0.000 0.268 254 V C 2.986 179.088 176.094 0.014 0.000 1.168 254 V CA 1.067 63.393 62.300 0.044 0.000 1.156 254 V CB -0.268 31.554 31.823 -0.003 0.000 0.785 254 V HN 0.440 nan 8.190 nan 0.000 0.487 255 A N 0.491 123.361 122.820 0.084 0.000 2.125 255 A HA -0.024 4.296 4.320 0.001 0.000 0.219 255 A C 2.352 179.942 177.584 0.010 0.000 1.156 255 A CA 1.489 53.557 52.037 0.052 0.000 0.671 255 A CB -0.386 18.665 19.000 0.083 0.000 0.794 255 A HN 0.562 nan 8.150 nan 0.000 0.459 256 A N 0.022 122.825 122.820 -0.028 0.000 2.067 256 A HA -0.089 4.231 4.320 0.001 0.000 0.219 256 A C 1.279 178.744 177.584 -0.198 0.000 1.158 256 A CA 0.516 52.362 52.037 -0.319 0.000 0.661 256 A CB -0.493 18.071 19.000 -0.726 0.000 0.801 256 A HN 0.519 nan 8.150 nan 0.000 0.452 257 N N 0.652 119.274 118.700 -0.129 0.000 2.438 257 N HA 0.019 4.759 4.740 0.001 0.000 0.267 257 N C 0.266 175.719 175.510 -0.096 0.000 1.222 257 N CA 0.205 53.196 53.050 -0.097 0.000 0.930 257 N CB 0.236 38.659 38.487 -0.107 0.000 1.083 257 N HN 0.440 nan 8.380 nan 0.000 0.476 258 N N 2.389 121.059 118.700 -0.049 0.000 2.244 258 N HA -0.162 4.579 4.740 0.001 0.000 0.183 258 N C 1.589 177.094 175.510 -0.009 0.000 1.016 258 N CA 0.763 53.796 53.050 -0.029 0.000 0.866 258 N CB 0.089 38.567 38.487 -0.015 0.000 0.980 258 N HN 0.469 nan 8.380 nan 0.000 0.430 259 R N 1.179 121.699 120.500 0.035 0.000 2.066 259 R HA 0.009 4.349 4.340 0.001 0.000 0.232 259 R C 1.878 178.171 176.300 -0.012 0.000 1.131 259 R CA 0.915 57.066 56.100 0.085 0.000 0.955 259 R CB -0.896 29.546 30.300 0.237 0.000 0.851 259 R HN 0.192 nan 8.270 nan 0.000 0.432 260 L N 0.923 121.999 121.223 -0.245 0.000 2.042 260 L HA -0.101 4.239 4.340 0.001 0.000 0.210 260 L C 2.070 178.798 176.870 -0.238 0.000 1.076 260 L CA 1.848 56.389 54.840 -0.499 0.000 0.749 260 L CB -0.507 40.954 42.059 -0.997 0.000 0.893 260 L HN 0.155 nan 8.230 nan 0.000 0.432 261 R N -0.526 119.896 120.500 -0.129 0.000 2.083 261 R HA -0.229 4.112 4.340 0.001 0.000 0.237 261 R C 2.267 178.517 176.300 -0.085 0.000 1.137 261 R CA 1.806 57.905 56.100 -0.001 0.000 0.951 261 R CB -0.527 29.817 30.300 0.072 0.000 0.851 261 R HN 0.570 nan 8.270 nan 0.000 0.434 262 E N 0.789 120.952 120.200 -0.061 0.000 2.058 262 E HA -0.218 4.132 4.350 0.001 0.000 0.194 262 E C 2.015 178.550 176.600 -0.108 0.000 0.997 262 E CA 1.365 57.730 56.400 -0.059 0.000 0.801 262 E CB 0.015 29.708 29.700 -0.012 0.000 0.746 262 E HN 0.276 nan 8.360 nan 0.000 0.450 263 M N 0.189 119.726 119.600 -0.105 0.000 2.159 263 M HA -0.159 4.322 4.480 0.001 0.000 0.263 263 M C 2.305 178.486 176.300 -0.197 0.000 1.063 263 M CA 1.186 56.423 55.300 -0.105 0.000 1.110 263 M CB -0.098 32.474 32.600 -0.046 0.000 1.374 263 M HN 0.180 nan 8.290 nan 0.000 0.411 264 L N -0.779 120.244 121.223 -0.333 0.000 2.109 264 L HA -0.138 4.203 4.340 0.001 0.000 0.207 264 L C 2.651 179.078 176.870 -0.739 0.000 1.086 264 L CA 1.030 55.525 54.840 -0.575 0.000 0.760 264 L CB -0.498 41.066 42.059 -0.824 0.000 0.910 264 L HN 0.227 nan 8.230 nan 0.000 0.437 265 R N 0.162 120.267 120.500 -0.659 0.000 2.083 265 R HA -0.168 4.172 4.340 0.001 0.000 0.237 265 R C 2.279 178.461 176.300 -0.196 0.000 1.137 265 R CA 1.596 57.478 56.100 -0.364 0.000 0.951 265 R CB -0.512 29.710 30.300 -0.130 0.000 0.851 265 R HN 0.324 nan 8.270 nan 0.000 0.434 266 I N 0.551 121.025 120.570 -0.159 0.000 2.163 266 I HA -0.329 3.841 4.170 0.001 0.000 0.243 266 I C 2.789 178.849 176.117 -0.096 0.000 1.085 266 I CA 1.144 62.386 61.300 -0.096 0.000 1.347 266 I CB -0.274 37.682 38.000 -0.073 0.000 1.044 266 I HN 0.245 nan 8.210 nan 0.000 0.408 267 M N 0.956 120.479 119.600 -0.128 0.000 2.086 267 M HA -0.195 4.285 4.480 0.001 0.000 0.261 267 M C 2.579 178.827 176.300 -0.087 0.000 1.067 267 M CA 2.765 58.005 55.300 -0.102 0.000 1.116 267 M CB -0.824 31.709 32.600 -0.112 0.000 1.348 267 M HN 0.431 nan 8.290 nan 0.000 0.407 268 T N -2.000 112.482 114.554 -0.120 0.000 2.777 268 T HA -0.117 4.233 4.350 0.001 0.000 0.266 268 T C 1.626 176.315 174.700 -0.019 0.000 1.040 268 T CA 1.542 63.609 62.100 -0.054 0.000 1.141 268 T CB -0.594 68.258 68.868 -0.028 0.000 0.868 268 T HN 0.516 nan 8.240 nan 0.000 0.444 269 E N 1.182 121.364 120.200 -0.029 0.000 2.077 269 E HA -0.140 4.210 4.350 0.001 0.000 0.193 269 E C 2.065 178.659 176.600 -0.011 0.000 0.989 269 E CA 1.271 57.667 56.400 -0.008 0.000 0.800 269 E CB -0.154 29.540 29.700 -0.010 0.000 0.746 269 E HN 0.486 nan 8.360 nan 0.000 0.452 270 D N 0.162 120.549 120.400 -0.023 0.000 2.178 270 D HA -0.111 4.529 4.640 0.001 0.000 0.201 270 D C 1.639 177.931 176.300 -0.013 0.000 0.980 270 D CA 0.947 54.936 54.000 -0.019 0.000 0.842 270 D CB -0.034 40.751 40.800 -0.026 0.000 0.948 270 D HN 0.099 nan 8.370 nan 0.000 0.472 271 R N -0.597 119.894 120.500 -0.014 0.000 2.297 271 R HA 0.187 4.528 4.340 0.001 0.000 0.197 271 R C 1.162 177.462 176.300 -0.000 0.000 0.943 271 R CA 0.547 56.642 56.100 -0.008 0.000 1.038 271 R CB 0.452 30.746 30.300 -0.011 0.000 0.957 271 R HN 0.092 nan 8.270 nan 0.000 0.484 272 G N 2.451 111.253 108.800 0.005 0.000 2.176 272 G HA2 -0.262 3.698 3.960 0.001 0.000 0.252 272 G HA3 -0.262 3.698 3.960 0.001 0.000 0.252 272 G C 0.171 175.084 174.900 0.021 0.000 1.024 272 G CA 0.661 45.769 45.100 0.012 0.000 0.755 272 G HN 0.460 nan 8.290 nan 0.000 0.507 273 I N -4.033 116.555 120.570 0.029 0.000 2.982 273 I HA 0.836 5.006 4.170 0.001 0.000 0.312 273 I C 0.250 176.414 176.117 0.078 0.000 1.041 273 I CA -1.737 59.590 61.300 0.045 0.000 1.053 273 I CB 1.313 39.336 38.000 0.039 0.000 1.248 273 I HN -0.101 nan 8.210 nan 0.000 0.471 274 K N 1.407 121.865 120.400 0.097 0.000 2.154 274 K HA 0.456 4.776 4.320 0.001 0.000 0.264 274 K C -1.382 175.362 176.600 0.241 0.000 1.008 274 K CA -0.308 56.062 56.287 0.138 0.000 0.937 274 K CB 1.191 33.750 32.500 0.098 0.000 1.002 274 K HN 0.475 nan 8.250 nan 0.000 0.469 275 F N 2.920 122.916 119.950 0.077 0.000 2.556 275 F HA 0.515 5.042 4.527 0.001 0.000 0.314 275 F C -1.717 174.182 175.800 0.164 0.000 1.106 275 F CA -1.367 56.686 58.000 0.087 0.000 0.911 275 F CB 1.037 40.059 39.000 0.037 0.000 1.190 275 F HN 0.433 nan 8.300 nan 0.000 0.448 276 F N 6.037 125.559 119.950 -0.712 0.000 2.581 276 F HA 0.744 5.271 4.527 0.001 0.000 0.311 276 F C -1.964 173.389 175.800 -0.745 0.000 1.113 276 F CA -0.851 56.788 58.000 -0.601 0.000 0.935 276 F CB 1.765 40.602 39.000 -0.272 0.000 1.232 276 F HN 0.260 nan 8.300 nan 0.000 0.445 277 V N 7.054 126.101 119.914 -1.446 0.000 2.483 277 V HA 0.489 4.609 4.120 0.001 0.000 0.297 277 V C -2.169 173.069 176.094 -1.427 0.000 1.027 277 V CA -1.614 60.030 62.300 -1.094 0.000 0.855 277 V CB 1.590 33.029 31.823 -0.640 0.000 0.995 277 V HN 0.642 nan 8.190 nan 0.000 0.424 278 P HA 0.322 nan 4.420 nan 0.000 0.274 278 P C -2.768 174.242 177.300 -0.483 0.000 1.246 278 P CA -1.719 60.881 63.100 -0.834 0.000 0.795 278 P CB -0.196 31.271 31.700 -0.388 0.000 1.006 279 P HA -0.073 nan 4.420 nan 0.000 0.264 279 P C 0.643 177.922 177.300 -0.034 0.000 1.179 279 P CA 0.316 63.339 63.100 -0.128 0.000 0.763 279 P CB -0.036 31.647 31.700 -0.028 0.000 0.806 280 Y N 2.484 122.722 120.300 -0.104 0.000 2.256 280 Y HA -0.229 4.321 4.550 0.001 0.000 0.288 280 Y C 1.508 177.382 175.900 -0.043 0.000 1.155 280 Y CA 1.826 59.876 58.100 -0.083 0.000 1.203 280 Y CB -0.472 37.934 38.460 -0.091 0.000 0.980 280 Y HN 0.325 nan 8.280 nan 0.000 0.530 281 D N -0.306 120.048 120.400 -0.077 0.000 2.378 281 D HA -0.073 4.568 4.640 0.001 0.000 0.222 281 D C 1.494 177.848 176.300 0.090 0.000 0.980 281 D CA 0.977 54.942 54.000 -0.058 0.000 0.907 281 D CB -0.063 40.803 40.800 0.111 0.000 0.899 281 D HN 0.416 nan 8.370 nan 0.000 0.527 282 L N -1.016 120.210 121.223 0.005 0.000 2.664 282 L HA 0.136 4.477 4.340 0.001 0.000 0.233 282 L C 1.746 178.602 176.870 -0.024 0.000 1.113 282 L CA -0.079 54.776 54.840 0.025 0.000 0.896 282 L CB 0.563 42.666 42.059 0.074 0.000 1.163 282 L HN 0.058 nan 8.230 nan 0.000 0.497 283 C N 0.224 119.455 119.300 -0.114 0.000 2.576 283 C HA 0.018 4.478 4.460 0.001 0.000 0.281 283 C C 1.819 176.791 174.990 -0.030 0.000 1.292 283 C CA -0.110 58.863 59.018 -0.074 0.000 1.697 283 C CB -0.445 27.239 27.740 -0.092 0.000 2.109 283 C HN 0.475 nan 8.230 nan 0.000 0.497 284 R N 1.772 122.068 120.500 -0.339 0.000 2.801 284 R HA 0.196 4.536 4.340 0.001 0.000 0.273 284 R C -0.900 175.489 176.300 0.149 0.000 1.080 284 R CA -0.157 55.855 56.100 -0.148 0.000 1.197 284 R CB -0.047 29.988 30.300 -0.441 0.000 1.109 284 R HN 0.177 nan 8.270 nan 0.000 0.535 285 D N 1.509 122.077 120.400 0.280 0.000 2.520 285 D HA -0.007 4.633 4.640 0.001 0.000 0.243 285 D C -0.385 176.090 176.300 0.292 0.000 1.160 285 D CA 0.928 55.120 54.000 0.320 0.000 0.877 285 D CB 0.146 41.160 40.800 0.356 0.000 1.150 285 D HN 0.643 nan 8.370 nan 0.000 0.494 286 N N 0.032 118.817 118.700 0.141 0.000 2.710 286 N HA 0.254 4.995 4.740 0.001 0.000 0.257 286 N C 0.595 176.046 175.510 -0.098 0.000 1.327 286 N CA -0.884 52.202 53.050 0.060 0.000 0.861 286 N CB 1.125 39.712 38.487 0.167 0.000 1.532 286 N HN 0.249 nan 8.380 nan 0.000 0.499 287 G N -0.227 108.452 108.800 -0.203 0.000 2.551 287 G HA2 0.078 4.038 3.960 0.001 0.000 0.216 287 G HA3 0.078 4.038 3.960 0.001 0.000 0.216 287 G C 1.286 176.109 174.900 -0.128 0.000 1.137 287 G CA 0.845 45.850 45.100 -0.157 0.000 0.798 287 G HN 0.768 nan 8.290 nan 0.000 0.536 288 A N 1.712 124.456 122.820 -0.126 0.000 1.930 288 A HA -0.028 4.292 4.320 0.001 0.000 0.217 288 A C 2.399 179.964 177.584 -0.032 0.000 1.175 288 A CA 1.891 53.886 52.037 -0.069 0.000 0.627 288 A CB -0.441 18.532 19.000 -0.045 0.000 0.815 288 A HN 0.548 nan 8.150 nan 0.000 0.443 289 M N -1.256 118.305 119.600 -0.064 0.000 2.229 289 M HA -0.055 4.425 4.480 0.001 0.000 0.264 289 M C 1.626 177.882 176.300 -0.074 0.000 1.063 289 M CA 1.619 56.880 55.300 -0.066 0.000 1.114 289 M CB -0.591 31.892 32.600 -0.196 0.000 1.387 289 M HN 0.167 nan 8.290 nan 0.000 0.420 290 I N 1.910 122.412 120.570 -0.113 0.000 2.202 290 I HA -0.141 4.030 4.170 0.001 0.000 0.242 290 I C 3.044 179.093 176.117 -0.112 0.000 1.091 290 I CA 1.585 62.813 61.300 -0.120 0.000 1.368 290 I CB -1.809 36.133 38.000 -0.096 0.000 1.058 290 I HN 0.417 nan 8.210 nan 0.000 0.410 291 A N 0.225 122.998 122.820 -0.078 0.000 1.883 291 A HA -0.289 4.032 4.320 0.001 0.000 0.217 291 A C 2.394 179.942 177.584 -0.060 0.000 1.186 291 A CA 1.716 53.708 52.037 -0.074 0.000 0.624 291 A CB -1.168 17.799 19.000 -0.055 0.000 0.822 291 A HN 0.469 nan 8.150 nan 0.000 0.444 292 Y N 1.238 121.462 120.300 -0.127 0.000 2.163 292 Y HA -0.167 4.384 4.550 0.001 0.000 0.288 292 Y C 2.701 178.505 175.900 -0.159 0.000 1.136 292 Y CA 2.324 60.354 58.100 -0.117 0.000 1.147 292 Y CB -0.755 37.657 38.460 -0.080 0.000 0.987 292 Y HN 0.316 nan 8.280 nan 0.000 0.509 293 T N -0.239 114.192 114.554 -0.204 0.000 2.746 293 T HA -0.158 4.192 4.350 0.001 0.000 0.267 293 T C 2.061 176.450 174.700 -0.519 0.000 1.039 293 T CA 1.481 63.361 62.100 -0.366 0.000 1.142 293 T CB -1.138 67.618 68.868 -0.187 0.000 0.866 293 T HN 0.583 nan 8.240 nan 0.000 0.444 294 G N 1.433 110.014 108.800 -0.366 0.000 2.440 294 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 294 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 294 G C 1.518 176.229 174.900 -0.316 0.000 1.154 294 G CA 0.817 45.709 45.100 -0.347 0.000 0.767 294 G HN 0.409 nan 8.290 nan 0.000 0.552 295 L N 0.524 121.567 121.223 -0.300 0.000 2.046 295 L HA 0.070 4.411 4.340 0.001 0.000 0.208 295 L C 2.821 179.520 176.870 -0.285 0.000 1.077 295 L CA 1.486 56.194 54.840 -0.220 0.000 0.747 295 L CB -0.370 41.572 42.059 -0.195 0.000 0.896 295 L HN 0.010 nan 8.230 nan 0.000 0.432 296 R N -0.715 119.463 120.500 -0.536 0.000 2.096 296 R HA -0.119 4.221 4.340 0.001 0.000 0.235 296 R C 2.155 178.097 176.300 -0.597 0.000 1.127 296 R CA 1.931 57.677 56.100 -0.589 0.000 0.968 296 R CB -0.825 28.973 30.300 -0.837 0.000 0.861 296 R HN 0.465 nan 8.270 nan 0.000 0.440 297 M N -0.876 118.251 119.600 -0.789 0.000 2.086 297 M HA -0.196 4.285 4.480 0.001 0.000 0.261 297 M C 2.173 178.381 176.300 -0.153 0.000 1.067 297 M CA 1.583 56.545 55.300 -0.563 0.000 1.116 297 M CB -0.526 31.734 32.600 -0.566 0.000 1.348 297 M HN 0.017 nan 8.290 nan 0.000 0.407 298 Y N 1.363 121.521 120.300 -0.238 0.000 2.181 298 Y HA -0.206 4.345 4.550 0.001 0.000 0.288 298 Y C 2.089 177.941 175.900 -0.080 0.000 1.146 298 Y CA 1.691 59.716 58.100 -0.126 0.000 1.164 298 Y CB -0.215 38.167 38.460 -0.131 0.000 0.982 298 Y HN 0.066 nan 8.280 nan 0.000 0.515 299 K N -0.368 119.928 120.400 -0.173 0.000 2.209 299 K HA -0.060 4.260 4.320 0.001 0.000 0.204 299 K C 1.950 178.465 176.600 -0.140 0.000 1.048 299 K CA 0.859 57.029 56.287 -0.196 0.000 0.940 299 K CB -0.231 32.209 32.500 -0.101 0.000 0.729 299 K HN 0.358 nan 8.250 nan 0.000 0.451 300 A N 0.207 122.986 122.820 -0.068 0.000 2.238 300 A HA 0.189 4.509 4.320 0.001 0.000 0.208 300 A C 1.295 178.879 177.584 -0.001 0.000 1.177 300 A CA 0.813 52.867 52.037 0.029 0.000 0.804 300 A CB -0.178 18.939 19.000 0.195 0.000 0.823 300 A HN 0.396 nan 8.150 nan 0.000 0.482 301 G N -1.005 107.738 108.800 -0.096 0.000 2.144 301 G HA2 -0.180 3.780 3.960 0.001 0.000 0.218 301 G HA3 -0.180 3.780 3.960 0.001 0.000 0.218 301 G C 0.017 174.921 174.900 0.007 0.000 0.988 301 G CA 0.024 45.071 45.100 -0.089 0.000 0.659 301 G HN 0.430 nan 8.290 nan 0.000 0.522 302 I N 1.611 122.220 120.570 0.065 0.000 2.352 302 I HA 0.546 4.717 4.170 0.001 0.000 0.290 302 I C 0.408 176.690 176.117 0.276 0.000 1.036 302 I CA -0.138 61.276 61.300 0.189 0.000 1.336 302 I CB 1.713 39.853 38.000 0.234 0.000 1.407 302 I HN 0.099 nan 8.210 nan 0.000 0.497 303 S N 6.522 122.415 115.700 0.322 0.000 2.720 303 S HA 0.505 4.976 4.470 0.001 0.000 0.278 303 S C -0.748 174.098 174.600 0.410 0.000 1.172 303 S CA -0.546 57.865 58.200 0.352 0.000 1.019 303 S CB 0.473 63.850 63.200 0.294 0.000 1.049 303 S HN 0.260 nan 8.310 nan 0.000 0.483 304 F N 3.889 123.896 119.950 0.093 0.000 2.412 304 F HA 0.477 5.005 4.527 0.001 0.000 0.348 304 F C 1.440 177.285 175.800 0.074 0.000 1.102 304 F CA -0.734 57.317 58.000 0.085 0.000 1.196 304 F CB 0.682 39.746 39.000 0.107 0.000 1.144 304 F HN 0.486 nan 8.300 nan 0.000 0.541 305 R N 2.898 123.486 120.500 0.147 0.000 2.637 305 R HA 0.138 4.479 4.340 0.001 0.000 0.269 305 R C 1.352 177.722 176.300 0.117 0.000 1.089 305 R CA -0.913 55.244 56.100 0.096 0.000 1.177 305 R CB 0.513 30.830 30.300 0.029 0.000 1.091 305 R HN 0.561 nan 8.270 nan 0.000 0.540 306 L N 2.305 123.579 121.223 0.085 0.000 2.012 306 L HA -0.201 4.140 4.340 0.001 0.000 0.210 306 L C 2.260 179.176 176.870 0.076 0.000 1.073 306 L CA 2.054 56.943 54.840 0.081 0.000 0.748 306 L CB -0.863 41.224 42.059 0.046 0.000 0.891 306 L HN 0.783 nan 8.230 nan 0.000 0.431 307 E N -0.364 119.861 120.200 0.042 0.000 2.338 307 E HA -0.230 4.120 4.350 0.001 0.000 0.197 307 E C 1.392 178.002 176.600 0.017 0.000 1.007 307 E CA 0.870 57.285 56.400 0.024 0.000 0.849 307 E CB -0.336 29.365 29.700 0.002 0.000 0.774 307 E HN 0.612 nan 8.360 nan 0.000 0.506 308 E N 0.704 120.909 120.200 0.008 0.000 2.435 308 E HA -0.044 4.307 4.350 0.001 0.000 0.195 308 E C 1.413 178.128 176.600 0.191 0.000 1.029 308 E CA 1.224 57.575 56.400 -0.081 0.000 0.865 308 E CB 0.136 29.592 29.700 -0.407 0.000 0.833 308 E HN 0.464 nan 8.360 nan 0.000 0.510 309 T N -1.141 113.609 114.554 0.327 0.000 3.107 309 T HA 0.116 4.467 4.350 0.001 0.000 0.249 309 T C 0.848 175.766 174.700 0.364 0.000 1.096 309 T CA -0.386 62.025 62.100 0.519 0.000 1.012 309 T CB -0.035 69.080 68.868 0.412 0.000 0.977 309 T HN -0.145 nan 8.240 nan 0.000 0.527 310 I N 4.356 125.040 120.570 0.190 0.000 2.683 310 I HA 0.088 4.258 4.170 0.001 0.000 0.286 310 I C 1.207 177.406 176.117 0.137 0.000 1.175 310 I CA -0.795 60.576 61.300 0.118 0.000 1.429 310 I CB -0.025 38.006 38.000 0.052 0.000 1.371 310 I HN 0.186 nan 8.210 nan 0.000 0.569 311 V N 4.842 124.839 119.914 0.138 0.000 2.872 311 V HA 0.150 4.270 4.120 0.001 0.000 0.307 311 V C 0.339 176.466 176.094 0.055 0.000 1.072 311 V CA -0.508 61.883 62.300 0.150 0.000 1.148 311 V CB 0.001 31.915 31.823 0.152 0.000 0.954 311 V HN 0.740 nan 8.190 nan 0.000 0.490 312 K N 3.278 123.698 120.400 0.033 0.000 2.530 312 K HA 0.328 4.649 4.320 0.001 0.000 0.230 312 K C 0.698 177.350 176.600 0.087 0.000 1.002 312 K CA -0.264 56.000 56.287 -0.037 0.000 1.014 312 K CB 1.442 33.735 32.500 -0.346 0.000 1.286 312 K HN 0.760 nan 8.250 nan 0.000 0.480 313 Q N 1.167 121.014 119.800 0.078 0.000 2.135 313 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 313 Q C 0.357 176.426 176.000 0.116 0.000 0.981 313 Q CA 1.470 57.329 55.803 0.093 0.000 0.856 313 Q CB 0.089 28.865 28.738 0.064 0.000 0.902 313 Q HN 0.285 nan 8.270 nan 0.000 0.425 314 K N -0.073 120.395 120.400 0.114 0.000 2.699 314 K HA 0.171 4.491 4.320 0.001 0.000 0.210 314 K C -0.717 176.008 176.600 0.209 0.000 1.076 314 K CA -0.382 55.984 56.287 0.132 0.000 1.109 314 K CB 0.150 32.702 32.500 0.086 0.000 0.862 314 K HN 0.086 nan 8.250 nan 0.000 0.470 315 F N 2.834 122.826 119.950 0.071 0.000 2.549 315 F HA -0.108 4.419 4.527 0.001 0.000 0.400 315 F C 0.467 176.315 175.800 0.080 0.000 1.011 315 F CA -0.219 57.828 58.000 0.078 0.000 1.148 315 F CB 0.284 39.336 39.000 0.088 0.000 0.993 315 F HN 0.059 nan 8.300 nan 0.000 0.540 316 R N 4.113 124.885 120.500 0.453 0.000 2.357 316 R HA 0.095 4.436 4.340 0.001 0.000 0.296 316 R C 1.271 177.639 176.300 0.112 0.000 1.052 316 R CA -0.251 55.980 56.100 0.218 0.000 0.988 316 R CB 1.137 31.538 30.300 0.168 0.000 1.025 316 R HN 0.655 nan 8.270 nan 0.000 0.469 317 T N 1.011 115.585 114.554 0.035 0.000 2.759 317 T HA -0.164 4.186 4.350 0.001 0.000 0.269 317 T C 1.184 175.907 174.700 0.039 0.000 1.042 317 T CA 1.824 63.910 62.100 -0.023 0.000 1.140 317 T CB -0.185 68.690 68.868 0.012 0.000 0.864 317 T HN 0.712 nan 8.240 nan 0.000 0.455 318 D N 1.114 121.556 120.400 0.070 0.000 2.349 318 D HA -0.036 4.604 4.640 0.001 0.000 0.224 318 D C 1.518 177.875 176.300 0.096 0.000 1.029 318 D CA 0.331 54.375 54.000 0.074 0.000 0.879 318 D CB -0.314 40.507 40.800 0.034 0.000 0.906 318 D HN 0.384 nan 8.370 nan 0.000 0.528 319 E N -0.029 120.261 120.200 0.150 0.000 2.152 319 E HA -0.005 4.346 4.350 0.001 0.000 0.192 319 E C 0.265 176.993 176.600 0.213 0.000 0.983 319 E CA 0.473 57.000 56.400 0.212 0.000 0.818 319 E CB 0.486 30.413 29.700 0.378 0.000 0.758 319 E HN 0.152 nan 8.360 nan 0.000 0.467 320 V N 2.378 122.418 119.914 0.211 0.000 2.432 320 V HA 0.057 4.177 4.120 0.001 0.000 0.271 320 V C 0.134 176.306 176.094 0.131 0.000 1.046 320 V CA -0.183 62.254 62.300 0.228 0.000 0.945 320 V CB 1.130 33.112 31.823 0.266 0.000 0.992 320 V HN 0.101 nan 8.190 nan 0.000 0.471 321 E N 4.757 125.022 120.200 0.110 0.000 2.257 321 E HA 0.175 4.526 4.350 0.001 0.000 0.278 321 E C -0.392 176.139 176.600 -0.116 0.000 1.049 321 E CA -0.666 55.737 56.400 0.006 0.000 0.876 321 E CB 0.640 30.357 29.700 0.028 0.000 1.035 321 E HN 0.525 nan 8.360 nan 0.000 0.419 322 I N 7.693 128.053 120.570 -0.350 0.000 2.213 322 I HA -0.033 4.138 4.170 0.001 0.000 0.295 322 I C 1.280 176.981 176.117 -0.693 0.000 1.172 322 I CA 0.165 60.913 61.300 -0.920 0.000 1.443 322 I CB -0.477 37.009 38.000 -0.856 0.000 1.491 322 I HN 0.468 nan 8.210 nan 0.000 0.652 323 V N 1.562 121.255 119.914 -0.368 0.000 3.217 323 V HA -0.080 4.041 4.120 0.001 0.000 0.264 323 V C 1.623 177.745 176.094 0.048 0.000 1.135 323 V CA 0.478 62.745 62.300 -0.056 0.000 1.142 323 V CB -1.109 30.776 31.823 0.104 0.000 0.754 323 V HN 0.757 nan 8.190 nan 0.000 0.484 324 W N -0.487 120.841 121.300 0.047 0.000 3.256 324 W HA 0.372 5.033 4.660 0.001 0.000 0.269 324 W C 1.202 177.751 176.519 0.050 0.000 1.310 324 W CA -0.162 57.199 57.345 0.026 0.000 1.673 324 W CB -0.755 28.707 29.460 0.004 0.000 1.115 324 W HN 0.271 nan 8.180 nan 0.000 0.686 325 H N 0.000 118.892 119.070 -0.297 0.000 2.539 325 H HA 0.000 4.556 4.556 0.001 0.000 0.296 325 H CA 0.000 55.930 56.048 -0.197 0.000 1.023 325 H CB 0.000 29.572 29.762 -0.316 0.000 1.292 325 H HN 0.000 nan 8.280 nan 0.000 0.496