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 3bf5_1_B DATA FIRST_RESID 2 DATA SEQUENCE RFLAYFGHLN IDVLISVDSI PREGSVNVKD LRPRFGGTAG NFAIVAQKFR DATA SEQUENCE IPFDLYSAVG XKTHREYLAX IESXGINTGH VEKFEDESGP ICYIATDGKK DATA SEQUENCE QVSFXHQGAX AAWAPQLADE YEYVHFSTGP NYLDXAKSIR SKIIFDPSQE DATA SEQUENCE IHKYSKDELK KFHEISYXSI FNDHEYRVFR EXTGLSSPKV TTIVTNGERG DATA SEQUENCE SSLFXDGKKY DFPAIPSSGD TVGAGDSFRA GLYLALYNRR SIEKGXIYGT DATA SEQUENCE IIAHHVIDDG IEXXXLNXED LERETENYRR 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.458 176.300 0.264 0.000 0.893 2 R CA 0.000 56.136 56.100 0.060 0.000 0.921 2 R CB 0.000 30.282 30.300 -0.030 0.000 0.687 3 F N 1.231 121.331 119.950 0.250 0.000 2.060 3 F HA 0.199 4.720 4.527 -0.009 0.000 0.295 3 F C 0.268 176.319 175.800 0.418 0.000 1.120 3 F CA 1.272 59.473 58.000 0.335 0.000 1.205 3 F CB 0.284 39.484 39.000 0.332 0.000 0.986 3 F HN 0.322 nan 8.300 nan 0.000 0.470 4 L N 0.014 121.386 121.223 0.248 0.000 2.455 4 L HA 0.693 5.027 4.340 -0.011 0.000 0.264 4 L C -1.355 175.511 176.870 -0.007 0.000 0.968 4 L CA -0.831 54.003 54.840 -0.009 0.000 0.827 4 L CB 1.596 43.542 42.059 -0.188 0.000 1.317 4 L HN 0.107 nan 8.230 nan 0.000 0.407 5 A N 3.948 126.532 122.820 -0.395 0.000 2.291 5 A HA 0.609 4.923 4.320 -0.011 0.000 0.311 5 A C -1.926 175.485 177.584 -0.288 0.000 1.224 5 A CA -0.308 51.365 52.037 -0.606 0.000 0.821 5 A CB 0.386 18.604 19.000 -1.304 0.000 1.172 5 A HN 0.660 nan 8.150 nan 0.000 0.494 6 Y N 2.527 122.670 120.300 -0.263 0.000 2.334 6 Y HA 0.617 5.161 4.550 -0.009 0.000 0.336 6 Y C -1.339 174.468 175.900 -0.156 0.000 0.960 6 Y CA -0.860 57.075 58.100 -0.275 0.000 1.164 6 Y CB 0.906 39.058 38.460 -0.513 0.000 1.155 6 Y HN 0.577 nan 8.280 nan 0.000 0.478 7 F N 4.005 123.805 119.950 -0.251 0.000 2.415 7 F HA 0.742 5.263 4.527 -0.010 0.000 0.348 7 F C 0.697 176.596 175.800 0.164 0.000 1.119 7 F CA -0.175 57.839 58.000 0.023 0.000 1.069 7 F CB 1.596 40.431 39.000 -0.274 0.000 1.124 7 F HN 0.610 nan 8.300 nan 0.000 0.472 8 G N 1.549 110.643 108.800 0.491 0.000 2.427 8 G HA2 0.330 4.284 3.960 -0.011 0.000 0.306 8 G HA3 0.330 4.284 3.960 -0.011 0.000 0.306 8 G C -2.139 172.966 174.900 0.341 0.000 1.280 8 G CA -0.838 44.550 45.100 0.480 0.000 0.837 8 G HN 0.477 nan 8.290 nan 0.000 0.482 9 H N -0.751 118.471 119.070 0.254 0.000 2.467 9 H HA 0.618 5.167 4.556 -0.011 0.000 0.331 9 H C -0.009 175.393 175.328 0.123 0.000 1.120 9 H CA -0.240 55.907 56.048 0.166 0.000 1.270 9 H CB 1.754 31.622 29.762 0.177 0.000 1.466 9 H HN 0.235 nan 8.280 nan 0.000 0.504 10 L N 3.343 124.637 121.223 0.118 0.000 2.494 10 L HA 0.242 4.576 4.340 -0.011 0.000 0.251 10 L C 0.030 177.060 176.870 0.268 0.000 1.119 10 L CA -0.458 54.358 54.840 -0.041 0.000 1.026 10 L CB -0.194 41.579 42.059 -0.477 0.000 1.370 10 L HN 0.547 nan 8.230 nan 0.000 0.426 11 N N 2.532 121.490 118.700 0.430 0.000 2.499 11 N HA 0.430 5.164 4.740 -0.011 0.000 0.281 11 N C -0.582 175.184 175.510 0.427 0.000 1.098 11 N CA -0.149 53.149 53.050 0.414 0.000 0.979 11 N CB 1.732 40.388 38.487 0.281 0.000 1.121 11 N HN 0.334 nan 8.380 nan 0.000 0.466 12 I N 2.000 122.749 120.570 0.300 0.000 2.339 12 I HA 0.171 4.335 4.170 -0.011 0.000 0.290 12 I C -0.365 175.799 176.117 0.079 0.000 0.994 12 I CA -0.746 60.670 61.300 0.193 0.000 1.191 12 I CB 1.243 39.282 38.000 0.065 0.000 1.343 12 I HN 0.163 nan 8.210 nan 0.000 0.458 13 D N 6.181 126.611 120.400 0.050 0.000 2.274 13 D HA 0.250 4.883 4.640 -0.011 0.000 0.239 13 D C -0.400 175.877 176.300 -0.038 0.000 1.104 13 D CA -0.141 53.856 54.000 -0.005 0.000 0.840 13 D CB 2.417 43.224 40.800 0.011 0.000 1.100 13 D HN 0.054 nan 8.370 nan 0.000 0.477 14 V N 4.448 124.323 119.914 -0.065 0.000 2.320 14 V HA 0.177 4.290 4.120 -0.011 0.000 0.265 14 V C 0.365 176.492 176.094 0.055 0.000 1.048 14 V CA -0.593 61.702 62.300 -0.008 0.000 0.865 14 V CB 0.374 32.202 31.823 0.009 0.000 1.043 14 V HN 0.332 nan 8.190 nan 0.000 0.474 15 L N 6.659 127.899 121.223 0.029 0.000 2.295 15 L HA 0.473 4.807 4.340 -0.011 0.000 0.288 15 L C -0.203 176.698 176.870 0.052 0.000 1.079 15 L CA 0.025 54.886 54.840 0.036 0.000 0.830 15 L CB 0.385 42.445 42.059 0.003 0.000 1.200 15 L HN 0.480 nan 8.230 nan 0.000 0.438 16 I N 2.745 123.364 120.570 0.081 0.000 2.307 16 I HA 0.178 4.341 4.170 -0.011 0.000 0.287 16 I C 0.081 176.235 176.117 0.061 0.000 1.054 16 I CA 0.063 61.411 61.300 0.081 0.000 1.218 16 I CB 1.090 39.162 38.000 0.120 0.000 1.398 16 I HN 0.520 nan 8.210 nan 0.000 0.475 17 S N 6.067 121.791 115.700 0.040 0.000 2.457 17 S HA 0.607 5.071 4.470 -0.011 0.000 0.289 17 S C -0.049 174.569 174.600 0.029 0.000 1.163 17 S CA -0.684 57.534 58.200 0.030 0.000 1.078 17 S CB 1.511 64.721 63.200 0.018 0.000 0.987 17 S HN 0.473 nan 8.310 nan 0.000 0.482 18 V N 0.313 120.245 119.914 0.029 0.000 3.040 18 V HA 0.570 4.683 4.120 -0.011 0.000 0.312 18 V C 0.117 176.223 176.094 0.020 0.000 1.115 18 V CA -0.917 61.398 62.300 0.026 0.000 0.998 18 V CB 1.722 33.564 31.823 0.032 0.000 1.042 18 V HN 0.544 nan 8.190 nan 0.000 0.433 19 D N 0.948 121.358 120.400 0.016 0.000 2.178 19 D HA 0.081 4.714 4.640 -0.011 0.000 0.202 19 D C 0.795 177.104 176.300 0.015 0.000 0.974 19 D CA 1.950 55.958 54.000 0.013 0.000 0.841 19 D CB 0.577 41.384 40.800 0.011 0.000 0.953 19 D HN 0.703 nan 8.370 nan 0.000 0.478 20 S N -0.631 115.079 115.700 0.018 0.000 2.584 20 S HA 0.348 4.812 4.470 -0.011 0.000 0.280 20 S C -1.127 173.489 174.600 0.026 0.000 1.162 20 S CA -0.735 57.477 58.200 0.019 0.000 0.951 20 S CB 0.537 63.746 63.200 0.015 0.000 1.108 20 S HN -0.034 nan 8.310 nan 0.000 0.464 21 I N 6.497 127.085 120.570 0.031 0.000 2.436 21 I HA 0.272 4.436 4.170 -0.011 0.000 0.289 21 I C -1.596 174.544 176.117 0.037 0.000 1.083 21 I CA -1.452 59.873 61.300 0.042 0.000 1.372 21 I CB 0.645 38.676 38.000 0.051 0.000 1.408 21 I HN 0.489 nan 8.210 nan 0.000 0.516 22 P HA 0.202 nan 4.420 nan 0.000 0.276 22 P C 0.284 177.604 177.300 0.034 0.000 1.244 22 P CA -0.614 62.503 63.100 0.029 0.000 0.801 22 P CB 1.228 32.942 31.700 0.022 0.000 1.006 23 R N 0.334 120.850 120.500 0.027 0.000 2.075 23 R HA -0.027 4.307 4.340 -0.011 0.000 0.232 23 R C 0.607 176.924 176.300 0.028 0.000 1.126 23 R CA 1.267 57.384 56.100 0.028 0.000 0.963 23 R CB 0.296 30.609 30.300 0.021 0.000 0.858 23 R HN 0.665 nan 8.270 nan 0.000 0.435 24 E N -2.074 118.138 120.200 0.020 0.000 2.390 24 E HA 0.403 4.747 4.350 -0.011 0.000 0.280 24 E C -1.252 175.353 176.600 0.009 0.000 0.992 24 E CA -0.148 56.260 56.400 0.014 0.000 0.790 24 E CB 1.763 31.470 29.700 0.011 0.000 1.248 24 E HN 0.317 nan 8.360 nan 0.000 0.447 25 G N 1.060 109.861 108.800 0.002 0.000 2.660 25 G HA2 -0.108 3.845 3.960 -0.011 0.000 0.247 25 G HA3 -0.108 3.845 3.960 -0.011 0.000 0.247 25 G C -0.502 174.396 174.900 -0.003 0.000 1.328 25 G CA -0.334 44.764 45.100 -0.002 0.000 0.884 25 G HN 1.038 nan 8.290 nan 0.000 0.531 26 S N -1.776 113.921 115.700 -0.004 0.000 2.687 26 S HA 0.834 5.297 4.470 -0.011 0.000 0.283 26 S C -0.200 174.402 174.600 0.003 0.000 1.170 26 S CA 0.037 58.234 58.200 -0.005 0.000 1.008 26 S CB 2.096 65.291 63.200 -0.009 0.000 1.026 26 S HN 2.276 nan 8.310 nan 0.000 0.541 27 V N 1.327 121.244 119.914 0.004 0.000 2.851 27 V HA 0.437 4.551 4.120 -0.011 0.000 0.307 27 V C -0.975 175.124 176.094 0.009 0.000 1.129 27 V CA -0.921 61.385 62.300 0.010 0.000 0.932 27 V CB 1.918 33.752 31.823 0.018 0.000 1.024 27 V HN 1.102 nan 8.190 nan 0.000 0.426 28 N N 4.005 122.710 118.700 0.008 0.000 2.513 28 N HA 0.274 5.008 4.740 -0.011 0.000 0.268 28 N C -0.735 174.783 175.510 0.012 0.000 1.180 28 N CA -0.179 52.875 53.050 0.008 0.000 0.948 28 N CB 1.585 40.076 38.487 0.006 0.000 1.083 28 N HN 0.529 nan 8.380 nan 0.000 0.455 29 V N 5.309 125.231 119.914 0.013 0.000 2.385 29 V HA 0.088 4.201 4.120 -0.011 0.000 0.269 29 V C 1.346 177.449 176.094 0.014 0.000 1.043 29 V CA -0.287 62.024 62.300 0.018 0.000 0.906 29 V CB 1.143 32.980 31.823 0.023 0.000 0.995 29 V HN 0.746 nan 8.190 nan 0.000 0.467 30 K N 2.544 122.952 120.400 0.014 0.000 2.025 30 K HA -0.042 4.272 4.320 -0.011 0.000 0.207 30 K C 0.326 176.930 176.600 0.007 0.000 1.049 30 K CA 1.308 57.601 56.287 0.009 0.000 0.933 30 K CB 0.145 32.650 32.500 0.009 0.000 0.714 30 K HN 0.728 nan 8.250 nan 0.000 0.438 31 D N -0.609 119.797 120.400 0.009 0.000 2.879 31 D HA 0.352 4.986 4.640 -0.011 0.000 0.236 31 D C -2.088 174.219 176.300 0.011 0.000 1.171 31 D CA -0.626 53.377 54.000 0.005 0.000 0.868 31 D CB 1.486 42.286 40.800 0.000 0.000 1.598 31 D HN -0.180 nan 8.370 nan 0.000 0.497 32 L N 4.085 125.313 121.223 0.007 0.000 2.406 32 L HA 0.663 4.997 4.340 -0.011 0.000 0.272 32 L C -1.371 175.496 176.870 -0.005 0.000 0.980 32 L CA -0.261 54.587 54.840 0.014 0.000 0.831 32 L CB 1.124 43.199 42.059 0.025 0.000 1.253 32 L HN 0.625 nan 8.230 nan 0.000 0.406 33 R N 4.188 124.678 120.500 -0.017 0.000 2.680 33 R HA 0.765 5.098 4.340 -0.011 0.000 0.269 33 R C -3.143 173.107 176.300 -0.082 0.000 1.026 33 R CA -1.664 54.401 56.100 -0.057 0.000 0.889 33 R CB 1.774 32.029 30.300 -0.076 0.000 1.241 33 R HN 0.319 nan 8.270 nan 0.000 0.463 34 P HA 0.323 nan 4.420 nan 0.000 0.284 34 P C -1.369 175.732 177.300 -0.332 0.000 1.258 34 P CA -0.792 62.181 63.100 -0.213 0.000 0.824 34 P CB 1.526 33.061 31.700 -0.274 0.000 1.038 35 R N 2.109 122.449 120.500 -0.267 0.000 2.483 35 R HA 0.451 4.784 4.340 -0.011 0.000 0.303 35 R C -1.108 175.096 176.300 -0.161 0.000 0.987 35 R CA -0.590 55.351 56.100 -0.265 0.000 0.881 35 R CB 0.535 30.764 30.300 -0.119 0.000 1.177 35 R HN 0.170 nan 8.270 nan 0.000 0.451 36 F N 3.355 123.142 119.950 -0.272 0.000 2.445 36 F HA 0.574 5.094 4.527 -0.012 0.000 0.359 36 F C 1.100 176.763 175.800 -0.228 0.000 1.101 36 F CA -0.180 57.508 58.000 -0.520 0.000 1.177 36 F CB 1.417 39.721 39.000 -1.160 0.000 1.110 36 F HN 0.762 nan 8.300 nan 0.000 0.522 37 G N 0.225 109.169 108.800 0.239 0.000 2.894 37 G HA2 0.629 4.582 3.960 -0.011 0.000 0.164 37 G HA3 0.629 4.582 3.960 -0.011 0.000 0.164 37 G C -0.291 174.820 174.900 0.352 0.000 1.180 37 G CA -0.038 45.218 45.100 0.259 0.000 0.997 37 G HN 1.129 nan 8.290 nan 0.000 0.572 38 G N -2.090 106.863 108.800 0.255 0.000 2.699 38 G HA2 0.272 4.226 3.960 -0.011 0.000 0.686 38 G HA3 0.272 4.226 3.960 -0.011 0.000 0.686 38 G C 1.000 176.059 174.900 0.264 0.000 1.301 38 G CA 0.564 45.821 45.100 0.261 0.000 0.816 38 G HN 1.930 nan 8.290 nan 0.000 0.595 39 T N -1.544 113.180 114.554 0.284 0.000 2.684 39 T HA 0.089 4.432 4.350 -0.011 0.000 0.267 39 T C 2.691 177.607 174.700 0.360 0.000 1.036 39 T CA 2.927 65.216 62.100 0.315 0.000 1.148 39 T CB -0.511 68.560 68.868 0.339 0.000 0.863 39 T HN 2.086 nan 8.240 nan 0.000 0.436 40 A N 1.825 124.858 122.820 0.356 0.000 1.898 40 A HA 0.312 4.625 4.320 -0.011 0.000 0.216 40 A C 2.725 180.424 177.584 0.191 0.000 1.181 40 A CA 1.580 53.796 52.037 0.298 0.000 0.620 40 A CB -1.552 17.597 19.000 0.247 0.000 0.819 40 A HN 0.611 nan 8.150 nan 0.000 0.442 41 G N 0.083 109.016 108.800 0.222 0.000 2.414 41 G HA2 -0.245 3.709 3.960 -0.011 0.000 0.215 41 G HA3 -0.245 3.709 3.960 -0.011 0.000 0.215 41 G C 1.394 176.419 174.900 0.209 0.000 1.188 41 G CA 0.965 46.226 45.100 0.269 0.000 0.783 41 G HN 0.512 nan 8.290 nan 0.000 0.537 42 N N 0.146 118.963 118.700 0.196 0.000 2.166 42 N HA -0.099 4.635 4.740 -0.011 0.000 0.186 42 N C 1.805 177.346 175.510 0.052 0.000 1.019 42 N CA 0.909 54.036 53.050 0.128 0.000 0.856 42 N CB -0.404 38.168 38.487 0.142 0.000 0.993 42 N HN 0.390 nan 8.380 nan 0.000 0.426 43 F N 1.759 121.628 119.950 -0.135 0.000 2.084 43 F HA -0.022 4.500 4.527 -0.007 0.000 0.296 43 F C 2.266 177.793 175.800 -0.455 0.000 1.111 43 F CA 1.358 59.132 58.000 -0.377 0.000 1.224 43 F CB -0.465 38.030 39.000 -0.843 0.000 0.991 43 F HN 0.015 nan 8.300 nan 0.000 0.471 44 A N 0.944 123.560 122.820 -0.340 0.000 1.917 44 A HA -0.195 4.118 4.320 -0.011 0.000 0.219 44 A C 2.284 179.823 177.584 -0.075 0.000 1.182 44 A CA 2.193 54.058 52.037 -0.286 0.000 0.633 44 A CB -1.355 17.731 19.000 0.144 0.000 0.819 44 A HN 0.551 nan 8.150 nan 0.000 0.448 45 I N -0.656 119.891 120.570 -0.039 0.000 2.179 45 I HA -0.214 3.950 4.170 -0.011 0.000 0.242 45 I C 2.332 178.409 176.117 -0.067 0.000 1.088 45 I CA 1.290 62.587 61.300 -0.005 0.000 1.357 45 I CB -0.302 37.718 38.000 0.032 0.000 1.051 45 I HN 0.172 nan 8.210 nan 0.000 0.409 46 V N 0.798 120.635 119.914 -0.130 0.000 2.323 46 V HA -0.197 3.917 4.120 -0.011 0.000 0.244 46 V C 2.680 178.728 176.094 -0.077 0.000 1.041 46 V CA 1.773 64.024 62.300 -0.081 0.000 1.025 46 V CB -0.990 30.809 31.823 -0.040 0.000 0.656 46 V HN 0.464 nan 8.190 nan 0.000 0.451 47 A N -0.342 122.233 122.820 -0.407 0.000 1.940 47 A HA -0.306 4.008 4.320 -0.011 0.000 0.219 47 A C 2.172 179.776 177.584 0.033 0.000 1.176 47 A CA 2.194 54.005 52.037 -0.376 0.000 0.631 47 A CB -0.559 17.715 19.000 -1.211 0.000 0.814 47 A HN 0.522 nan 8.150 nan 0.000 0.446 48 Q N 0.072 119.929 119.800 0.096 0.000 2.170 48 Q HA -0.122 4.211 4.340 -0.011 0.000 0.203 48 Q C 2.094 178.073 176.000 -0.034 0.000 0.976 48 Q CA 2.067 57.923 55.803 0.089 0.000 0.858 48 Q CB -0.340 28.446 28.738 0.080 0.000 0.907 48 Q HN 0.500 nan 8.270 nan 0.000 0.433 49 K N -0.882 119.450 120.400 -0.114 0.000 2.209 49 K HA -0.076 4.238 4.320 -0.011 0.000 0.204 49 K C 1.368 177.683 176.600 -0.475 0.000 1.048 49 K CA 1.231 57.328 56.287 -0.316 0.000 0.940 49 K CB -0.437 31.792 32.500 -0.452 0.000 0.729 49 K HN 0.429 nan 8.250 nan 0.000 0.451 50 F N 0.044 119.947 119.950 -0.078 0.000 2.693 50 F HA 0.265 4.789 4.527 -0.005 0.000 0.303 50 F C 1.708 177.476 175.800 -0.053 0.000 1.097 50 F CA 0.194 58.153 58.000 -0.069 0.000 1.330 50 F CB -0.578 38.376 39.000 -0.077 0.000 1.067 50 F HN 0.150 nan 8.300 nan 0.000 0.565 51 R N 0.882 121.410 120.500 0.046 0.000 3.516 51 R HA -0.240 4.094 4.340 -0.011 0.000 0.271 51 R C -0.001 176.262 176.300 -0.061 0.000 1.098 51 R CA 1.174 57.270 56.100 -0.006 0.000 0.732 51 R CB -3.544 26.752 30.300 -0.008 0.000 1.152 51 R HN 0.464 nan 8.270 nan 0.000 0.455 52 I N 1.755 122.306 120.570 -0.032 0.000 2.471 52 I HA 0.220 4.384 4.170 -0.011 0.000 0.286 52 I C -1.518 174.532 176.117 -0.112 0.000 1.079 52 I CA -1.926 59.258 61.300 -0.193 0.000 1.398 52 I CB 1.367 39.381 38.000 0.025 0.000 1.403 52 I HN 0.215 nan 8.210 nan 0.000 0.530 53 P HA 0.176 nan 4.420 nan 0.000 0.279 53 P C -1.089 176.324 177.300 0.189 0.000 1.318 53 P CA 0.048 63.075 63.100 -0.121 0.000 0.819 53 P CB -0.069 31.551 31.700 -0.134 0.000 0.927 54 F N 0.323 120.337 119.950 0.107 0.000 2.603 54 F HA 0.687 5.206 4.527 -0.013 0.000 0.317 54 F C -0.860 175.024 175.800 0.141 0.000 1.066 54 F CA -1.405 56.691 58.000 0.161 0.000 0.941 54 F CB 1.337 40.440 39.000 0.171 0.000 1.291 54 F HN -0.090 nan 8.300 nan 0.000 0.472 55 D N 2.846 123.445 120.400 0.331 0.000 2.414 55 D HA 0.318 4.951 4.640 -0.011 0.000 0.232 55 D C -1.048 175.417 176.300 0.274 0.000 1.070 55 D CA -0.094 54.047 54.000 0.236 0.000 0.839 55 D CB 1.907 42.894 40.800 0.312 0.000 1.079 55 D HN 0.569 nan 8.370 nan 0.000 0.521 56 L N 3.672 125.048 121.223 0.256 0.000 2.313 56 L HA 0.233 4.567 4.340 -0.011 0.000 0.282 56 L C -1.233 175.610 176.870 -0.044 0.000 1.092 56 L CA -0.106 54.867 54.840 0.221 0.000 0.831 56 L CB -0.081 42.144 42.059 0.276 0.000 1.159 56 L HN 0.262 nan 8.230 nan 0.000 0.442 57 Y N 4.235 124.402 120.300 -0.222 0.000 2.342 57 Y HA 0.642 5.186 4.550 -0.011 0.000 0.338 57 Y C 0.504 176.320 175.900 -0.139 0.000 0.965 57 Y CA 0.085 58.009 58.100 -0.292 0.000 1.159 57 Y CB 1.751 39.552 38.460 -1.099 0.000 1.157 57 Y HN 0.702 nan 8.280 nan 0.000 0.486 58 S N 1.676 117.228 115.700 -0.246 0.000 2.727 58 S HA 0.910 5.374 4.470 -0.011 0.000 0.278 58 S C -1.818 172.038 174.600 -1.240 0.000 1.186 58 S CA -0.386 57.381 58.200 -0.723 0.000 0.836 58 S CB 1.114 64.118 63.200 -0.327 0.000 1.186 58 S HN 0.696 nan 8.310 nan 0.000 0.499 59 A N 1.142 123.320 122.820 -1.070 0.000 2.402 59 A HA 0.718 5.032 4.320 -0.011 0.000 0.291 59 A C -0.871 176.467 177.584 -0.410 0.000 1.051 59 A CA -0.375 51.208 52.037 -0.757 0.000 0.716 59 A CB 1.020 19.502 19.000 -0.864 0.000 1.223 59 A HN 1.599 nan 8.150 nan 0.000 0.425 60 V N 0.453 120.217 119.914 -0.250 0.000 2.823 60 V HA 1.016 5.129 4.120 -0.011 0.000 0.312 60 V C 0.362 176.375 176.094 -0.135 0.000 1.072 60 V CA 0.066 62.167 62.300 -0.333 0.000 0.937 60 V CB 1.415 33.048 31.823 -0.317 0.000 1.013 60 V HN 1.423 nan 8.190 nan 0.000 0.430 64 T N -2.920 111.761 114.554 0.212 0.000 2.966 64 T HA 0.179 4.522 4.350 -0.011 0.000 0.254 64 T C 0.994 175.835 174.700 0.235 0.000 0.961 64 T CA 0.232 62.486 62.100 0.258 0.000 0.915 64 T CB 0.035 69.120 68.868 0.361 0.000 1.186 64 T HN -0.013 nan 8.240 nan 0.000 0.505 65 H N 0.690 119.788 119.070 0.046 0.000 2.520 65 H HA 0.496 5.046 4.556 -0.010 0.000 0.284 65 H C 1.998 177.307 175.328 -0.031 0.000 1.037 65 H CA -0.403 55.645 56.048 0.000 0.000 1.168 65 H CB 0.142 29.875 29.762 -0.048 0.000 1.497 65 H HN 0.244 nan 8.280 nan 0.000 0.547 66 R N -0.143 120.400 120.500 0.073 0.000 2.075 66 R HA -0.104 4.230 4.340 -0.011 0.000 0.232 66 R C 1.793 178.096 176.300 0.005 0.000 1.126 66 R CA 1.434 57.554 56.100 0.034 0.000 0.963 66 R CB 0.163 30.488 30.300 0.041 0.000 0.858 66 R HN 0.203 nan 8.270 nan 0.000 0.435 67 E N -0.295 119.907 120.200 0.004 0.000 2.208 67 E HA -0.148 4.195 4.350 -0.011 0.000 0.193 67 E C 1.398 177.906 176.600 -0.153 0.000 0.988 67 E CA 0.773 57.182 56.400 0.015 0.000 0.828 67 E CB -0.382 29.406 29.700 0.147 0.000 0.763 67 E HN 0.403 nan 8.360 nan 0.000 0.478 68 Y N 0.951 120.870 120.300 -0.636 0.000 2.109 68 Y HA -0.048 4.496 4.550 -0.011 0.000 0.285 68 Y C 2.045 177.710 175.900 -0.391 0.000 1.131 68 Y CA 1.217 58.722 58.100 -0.991 0.000 1.121 68 Y CB -0.735 37.124 38.460 -1.002 0.000 0.987 68 Y HN 0.090 nan 8.280 nan 0.000 0.495 69 L N -0.059 121.151 121.223 -0.021 0.000 2.043 69 L HA -0.199 4.135 4.340 -0.011 0.000 0.212 69 L C 1.861 178.729 176.870 -0.002 0.000 1.075 69 L CA 0.762 55.585 54.840 -0.029 0.000 0.752 69 L CB -1.324 40.706 42.059 -0.048 0.000 0.891 69 L HN 0.224 nan 8.230 nan 0.000 0.432 73 E N 2.960 123.169 120.200 0.015 0.000 2.106 73 E HA -0.047 4.297 4.350 -0.011 0.000 0.192 73 E C 1.346 177.940 176.600 -0.010 0.000 0.984 73 E CA 1.585 57.979 56.400 -0.011 0.000 0.806 73 E CB 0.005 29.694 29.700 -0.019 0.000 0.750 73 E HN 0.755 nan 8.360 nan 0.000 0.458 77 I N 2.002 122.534 120.570 -0.063 0.000 2.396 77 I HA 0.178 4.342 4.170 -0.011 0.000 0.289 77 I C 0.229 176.286 176.117 -0.099 0.000 1.056 77 I CA -0.713 60.531 61.300 -0.093 0.000 1.365 77 I CB 1.035 39.048 38.000 0.023 0.000 1.407 77 I HN 0.020 nan 8.210 nan 0.000 0.509 78 N N 4.125 122.733 118.700 -0.152 0.000 2.497 78 N HA 0.052 4.786 4.740 -0.011 0.000 0.268 78 N C 0.642 176.084 175.510 -0.114 0.000 1.171 78 N CA -0.023 52.949 53.050 -0.129 0.000 0.948 78 N CB 0.772 39.175 38.487 -0.140 0.000 1.069 78 N HN 0.665 nan 8.380 nan 0.000 0.460 79 T N -0.224 114.260 114.554 -0.116 0.000 3.243 79 T HA 0.264 4.607 4.350 -0.011 0.000 0.264 79 T C 1.469 176.060 174.700 -0.181 0.000 1.000 79 T CA -0.231 61.792 62.100 -0.128 0.000 0.901 79 T CB -0.035 68.766 68.868 -0.110 0.000 1.083 79 T HN 0.412 nan 8.240 nan 0.000 0.559 80 G N 1.054 109.713 108.800 -0.234 0.000 2.422 80 G HA2 -0.122 3.831 3.960 -0.011 0.000 0.218 80 G HA3 -0.122 3.831 3.960 -0.011 0.000 0.218 80 G C 1.043 175.634 174.900 -0.515 0.000 1.140 80 G CA 0.355 45.240 45.100 -0.359 0.000 0.775 80 G HN 0.698 nan 8.290 nan 0.000 0.545 81 H N -1.423 117.465 119.070 -0.302 0.000 2.529 81 H HA 0.363 4.913 4.556 -0.011 0.000 0.277 81 H C -0.016 175.105 175.328 -0.345 0.000 1.004 81 H CA -0.515 55.248 56.048 -0.475 0.000 1.167 81 H CB 0.913 29.961 29.762 -1.190 0.000 1.445 81 H HN 0.089 nan 8.280 nan 0.000 0.554 82 V N 2.033 121.827 119.914 -0.200 0.000 2.368 82 V HA 0.023 4.137 4.120 -0.011 0.000 0.266 82 V C 0.325 176.291 176.094 -0.214 0.000 1.045 82 V CA -0.615 61.550 62.300 -0.224 0.000 0.899 82 V CB 0.864 32.561 31.823 -0.210 0.000 1.006 82 V HN 0.312 nan 8.190 nan 0.000 0.470 83 E N 4.964 125.013 120.200 -0.251 0.000 2.384 83 E HA 0.161 4.505 4.350 -0.011 0.000 0.266 83 E C -0.286 176.171 176.600 -0.239 0.000 1.012 83 E CA 0.253 56.515 56.400 -0.231 0.000 0.901 83 E CB 0.461 30.052 29.700 -0.181 0.000 0.967 83 E HN 0.548 nan 8.360 nan 0.000 0.435 84 K N 4.442 124.672 120.400 -0.284 0.000 2.464 84 K HA 0.256 4.570 4.320 -0.011 0.000 0.252 84 K C -1.092 175.359 176.600 -0.249 0.000 1.000 84 K CA -0.436 55.741 56.287 -0.183 0.000 0.951 84 K CB 0.676 33.094 32.500 -0.137 0.000 1.183 84 K HN 0.389 nan 8.250 nan 0.000 0.445 85 F N 2.675 122.583 119.950 -0.069 0.000 2.375 85 F HA 0.125 4.645 4.527 -0.011 0.000 0.362 85 F C 1.620 177.410 175.800 -0.017 0.000 1.129 85 F CA -0.402 57.580 58.000 -0.030 0.000 1.154 85 F CB 0.884 39.867 39.000 -0.029 0.000 1.205 85 F HN 0.478 nan 8.300 nan 0.000 0.513 86 E N 1.861 122.126 120.200 0.109 0.000 2.085 86 E HA -0.204 4.140 4.350 -0.011 0.000 0.194 86 E C 1.128 177.789 176.600 0.102 0.000 0.994 86 E CA 1.678 58.125 56.400 0.079 0.000 0.801 86 E CB 0.008 29.734 29.700 0.044 0.000 0.743 86 E HN 0.735 nan 8.360 nan 0.000 0.453 87 D N 0.190 120.667 120.400 0.129 0.000 2.289 87 D HA -0.027 4.606 4.640 -0.011 0.000 0.207 87 D C 0.404 176.770 176.300 0.109 0.000 0.966 87 D CA 0.519 54.585 54.000 0.110 0.000 0.868 87 D CB 0.322 41.185 40.800 0.105 0.000 0.943 87 D HN 0.027 nan 8.370 nan 0.000 0.514 88 E N 0.308 120.587 120.200 0.131 0.000 2.345 88 E HA 0.313 4.656 4.350 -0.011 0.000 0.259 88 E C 0.188 176.846 176.600 0.097 0.000 1.117 88 E CA -0.143 56.307 56.400 0.084 0.000 0.913 88 E CB 1.541 31.228 29.700 -0.022 0.000 1.057 88 E HN 0.098 nan 8.360 nan 0.000 0.432 89 S N -0.948 114.826 115.700 0.124 0.000 2.726 89 S HA 0.837 5.301 4.470 -0.011 0.000 0.308 89 S C 0.385 175.067 174.600 0.136 0.000 1.115 89 S CA -0.095 58.203 58.200 0.162 0.000 0.965 89 S CB 1.784 65.108 63.200 0.207 0.000 1.145 89 S HN 0.843 nan 8.310 nan 0.000 0.532 90 G N 0.521 109.413 108.800 0.154 0.000 2.796 90 G HA2 -0.025 3.928 3.960 -0.011 0.000 0.571 90 G HA3 -0.025 3.928 3.960 -0.011 0.000 0.571 90 G C -3.302 171.361 174.900 -0.396 0.000 1.370 90 G CA -0.555 44.591 45.100 0.077 0.000 0.856 90 G HN 0.780 nan 8.290 nan 0.000 0.538 91 P HA 0.499 nan 4.420 nan 0.000 0.271 91 P C -0.336 177.149 177.300 0.308 0.000 1.220 91 P CA 0.246 63.420 63.100 0.123 0.000 0.768 91 P CB 1.165 33.018 31.700 0.254 0.000 0.848 92 I N 3.238 123.951 120.570 0.239 0.000 2.656 92 I HA 0.385 4.549 4.170 -0.011 0.000 0.292 92 I C -1.574 174.539 176.117 -0.007 0.000 1.144 92 I CA -0.863 60.507 61.300 0.117 0.000 1.038 92 I CB 1.895 39.944 38.000 0.082 0.000 1.244 92 I HN 0.364 nan 8.210 nan 0.000 0.420 93 C N 7.346 126.577 119.300 -0.115 0.000 2.340 93 C HA 0.563 5.016 4.460 -0.011 0.000 0.323 93 C C -1.007 173.891 174.990 -0.153 0.000 1.260 93 C CA -0.385 58.605 59.018 -0.047 0.000 1.464 93 C CB 0.239 28.002 27.740 0.039 0.000 2.156 93 C HN 0.677 nan 8.230 nan 0.000 0.476 94 Y N 6.311 126.742 120.300 0.218 0.000 2.477 94 Y HA 0.512 5.056 4.550 -0.010 0.000 0.349 94 Y C 0.604 176.653 175.900 0.247 0.000 0.977 94 Y CA -0.364 57.873 58.100 0.228 0.000 1.214 94 Y CB 0.302 38.911 38.460 0.247 0.000 1.124 94 Y HN 0.471 nan 8.280 nan 0.000 0.521 95 I N 3.813 124.527 120.570 0.239 0.000 2.330 95 I HA 0.468 4.632 4.170 -0.011 0.000 0.286 95 I C -0.025 176.180 176.117 0.148 0.000 1.025 95 I CA -0.746 60.641 61.300 0.144 0.000 1.197 95 I CB 0.922 38.962 38.000 0.068 0.000 1.358 95 I HN 0.620 nan 8.210 nan 0.000 0.467 96 A N 5.101 128.019 122.820 0.164 0.000 2.289 96 A HA 0.765 5.079 4.320 -0.011 0.000 0.298 96 A C -0.034 177.596 177.584 0.076 0.000 1.208 96 A CA -0.123 52.001 52.037 0.144 0.000 0.845 96 A CB 0.368 19.494 19.000 0.209 0.000 1.125 96 A HN 0.648 nan 8.150 nan 0.000 0.517 97 T N 1.414 116.003 114.554 0.059 0.000 2.912 97 T HA 0.517 4.860 4.350 -0.011 0.000 0.299 97 T C -0.564 174.154 174.700 0.030 0.000 1.052 97 T CA -0.283 61.838 62.100 0.035 0.000 0.996 97 T CB 1.721 70.605 68.868 0.026 0.000 1.070 97 T HN 0.707 nan 8.240 nan 0.000 0.465 98 D N -0.468 119.945 120.400 0.022 0.000 2.540 98 D HA 0.352 4.986 4.640 -0.011 0.000 0.229 98 D C 1.376 177.684 176.300 0.012 0.000 1.250 98 D CA 0.231 54.242 54.000 0.018 0.000 0.817 98 D CB -0.025 40.786 40.800 0.019 0.000 1.060 98 D HN 0.874 nan 8.370 nan 0.000 0.508 99 G N 0.674 109.480 108.800 0.010 0.000 3.757 99 G HA2 -0.438 3.516 3.960 -0.011 0.000 0.215 99 G HA3 -0.438 3.516 3.960 -0.011 0.000 0.215 99 G C 1.455 176.359 174.900 0.005 0.000 1.411 99 G CA 0.316 45.420 45.100 0.007 0.000 0.896 99 G HN 0.268 nan 8.290 nan 0.000 0.581 100 K N 0.818 121.222 120.400 0.005 0.000 2.148 100 K HA 0.245 4.558 4.320 -0.011 0.000 0.204 100 K C 1.100 177.701 176.600 0.002 0.000 1.050 100 K CA 1.913 58.202 56.287 0.004 0.000 0.942 100 K CB 0.014 32.517 32.500 0.005 0.000 0.724 100 K HN 0.892 nan 8.250 nan 0.000 0.446 101 K N -0.195 120.207 120.400 0.003 0.000 2.536 101 K HA 0.307 4.621 4.320 -0.011 0.000 0.269 101 K C -1.831 174.769 176.600 0.001 0.000 0.965 101 K CA -0.723 55.564 56.287 0.000 0.000 0.860 101 K CB 2.223 34.725 32.500 0.003 0.000 1.423 101 K HN 0.074 nan 8.250 nan 0.000 0.438 102 Q N 2.388 122.182 119.800 -0.010 0.000 2.309 102 Q HA 0.490 4.823 4.340 -0.011 0.000 0.273 102 Q C -2.052 173.919 176.000 -0.050 0.000 1.040 102 Q CA -0.840 54.954 55.803 -0.016 0.000 0.834 102 Q CB 2.506 31.235 28.738 -0.015 0.000 1.345 102 Q HN 0.374 nan 8.270 nan 0.000 0.414 103 V N 2.266 122.137 119.914 -0.071 0.000 2.638 103 V HA 0.566 4.680 4.120 -0.011 0.000 0.306 103 V C -0.824 175.082 176.094 -0.314 0.000 1.052 103 V CA -0.609 61.563 62.300 -0.213 0.000 0.885 103 V CB 2.127 33.817 31.823 -0.222 0.000 0.999 103 V HN 0.815 nan 8.190 nan 0.000 0.424 104 S N 4.106 119.555 115.700 -0.420 0.000 2.482 104 S HA 0.846 5.310 4.470 -0.011 0.000 0.303 104 S C -0.909 173.397 174.600 -0.490 0.000 1.091 104 S CA -0.338 57.682 58.200 -0.300 0.000 1.057 104 S CB 1.169 64.302 63.200 -0.111 0.000 1.031 104 S HN 0.446 nan 8.310 nan 0.000 0.485 108 Q N 3.280 122.950 119.800 -0.216 0.000 2.050 108 Q HA 0.010 4.344 4.340 -0.011 0.000 0.202 108 Q C 1.817 177.623 176.000 -0.323 0.000 0.980 108 Q CA 1.732 57.445 55.803 -0.150 0.000 0.840 108 Q CB -0.362 28.333 28.738 -0.071 0.000 0.898 108 Q HN 0.978 nan 8.270 nan 0.000 0.424 109 G N 0.907 109.292 108.800 -0.692 0.000 2.646 109 G HA2 -0.403 3.551 3.960 -0.011 0.000 0.324 109 G HA3 -0.403 3.551 3.960 -0.011 0.000 0.324 109 G C 0.527 175.239 174.900 -0.313 0.000 1.195 109 G CA 1.615 46.427 45.100 -0.480 0.000 0.976 109 G HN 0.790 nan 8.290 nan 0.000 0.546 113 A N -1.268 121.441 122.820 -0.186 0.000 2.348 113 A HA 0.422 4.735 4.320 -0.011 0.000 0.224 113 A C 0.276 177.871 177.584 0.017 0.000 1.227 113 A CA -0.061 51.856 52.037 -0.200 0.000 0.885 113 A CB -0.352 18.345 19.000 -0.506 0.000 0.933 113 A HN 0.751 nan 8.150 nan 0.000 0.506 114 W N 0.741 121.985 121.300 -0.093 0.000 2.287 114 W HA 0.538 5.191 4.660 -0.010 0.000 0.313 114 W C -0.134 176.475 176.519 0.150 0.000 1.267 114 W CA -1.049 56.391 57.345 0.158 0.000 1.201 114 W CB 0.730 30.285 29.460 0.159 0.000 1.196 114 W HN 0.189 nan 8.180 nan 0.000 0.536 115 A N 8.746 131.649 122.820 0.138 0.000 2.644 115 A HA 0.501 4.814 4.320 -0.011 0.000 0.343 115 A C -2.397 175.024 177.584 -0.272 0.000 1.324 115 A CA -1.339 50.653 52.037 -0.075 0.000 0.846 115 A CB -0.359 18.674 19.000 0.054 0.000 1.128 115 A HN 0.418 nan 8.150 nan 0.000 0.484 116 P HA 0.475 nan 4.420 nan 0.000 0.271 116 P C -0.193 177.062 177.300 -0.075 0.000 1.216 116 P CA 0.401 63.184 63.100 -0.528 0.000 0.771 116 P CB 0.909 32.169 31.700 -0.732 0.000 0.864 117 Q N 2.135 122.012 119.800 0.128 0.000 2.340 117 Q HA 0.531 4.864 4.340 -0.011 0.000 0.268 117 Q C -1.272 174.879 176.000 0.251 0.000 1.031 117 Q CA -0.843 55.051 55.803 0.151 0.000 0.804 117 Q CB 1.715 30.546 28.738 0.155 0.000 1.286 117 Q HN 0.497 nan 8.270 nan 0.000 0.448 118 L N 2.782 124.104 121.223 0.165 0.000 2.261 118 L HA 0.678 5.011 4.340 -0.011 0.000 0.289 118 L C 1.223 178.225 176.870 0.219 0.000 1.059 118 L CA 0.367 55.294 54.840 0.145 0.000 0.816 118 L CB 0.678 42.772 42.059 0.058 0.000 1.191 118 L HN 0.909 nan 8.230 nan 0.000 0.431 119 A N 3.932 126.954 122.820 0.337 0.000 1.821 119 A HA -0.050 4.264 4.320 -0.011 0.000 0.215 119 A C 0.635 178.340 177.584 0.203 0.000 1.214 119 A CA 1.132 53.344 52.037 0.293 0.000 0.608 119 A CB -0.586 18.650 19.000 0.393 0.000 0.862 119 A HN 0.725 nan 8.150 nan 0.000 0.448 120 D N -0.547 119.973 120.400 0.201 0.000 2.451 120 D HA 0.462 5.096 4.640 -0.011 0.000 0.259 120 D C -0.265 175.970 176.300 -0.108 0.000 1.201 120 D CA -0.297 53.672 54.000 -0.052 0.000 1.028 120 D CB 0.360 40.980 40.800 -0.300 0.000 1.095 120 D HN 0.419 nan 8.370 nan 0.000 0.539 121 E N -0.327 119.738 120.200 -0.224 0.000 2.249 121 E HA 0.351 4.695 4.350 -0.011 0.000 0.280 121 E C -0.959 175.429 176.600 -0.354 0.000 1.016 121 E CA -0.362 55.951 56.400 -0.145 0.000 0.830 121 E CB 0.904 30.548 29.700 -0.093 0.000 1.081 121 E HN 0.321 nan 8.360 nan 0.000 0.395 122 Y N 0.412 120.695 120.300 -0.030 0.000 2.499 122 Y HA 0.108 4.652 4.550 -0.011 0.000 0.347 122 Y C 1.210 177.051 175.900 -0.099 0.000 0.987 122 Y CA -0.712 57.365 58.100 -0.038 0.000 1.044 122 Y CB 1.704 40.134 38.460 -0.051 0.000 1.245 122 Y HN 0.595 nan 8.280 nan 0.000 0.461 123 E N 1.441 121.664 120.200 0.038 0.000 2.047 123 E HA -0.113 4.231 4.350 -0.011 0.000 0.191 123 E C -0.757 175.594 176.600 -0.416 0.000 0.987 123 E CA 1.191 57.475 56.400 -0.193 0.000 0.799 123 E CB 0.184 29.786 29.700 -0.165 0.000 0.752 123 E HN 0.606 nan 8.360 nan 0.000 0.449 124 Y N -0.713 119.490 120.300 -0.161 0.000 2.429 124 Y HA 0.446 4.990 4.550 -0.010 0.000 0.342 124 Y C -0.687 175.086 175.900 -0.211 0.000 1.004 124 Y CA -0.959 57.024 58.100 -0.195 0.000 1.075 124 Y CB 2.190 40.503 38.460 -0.246 0.000 1.214 124 Y HN -0.281 nan 8.280 nan 0.000 0.455 125 V N 2.451 122.315 119.914 -0.083 0.000 2.525 125 V HA 0.222 4.336 4.120 -0.011 0.000 0.299 125 V C -1.257 174.564 176.094 -0.454 0.000 1.034 125 V CA -0.893 61.179 62.300 -0.380 0.000 0.863 125 V CB 1.438 32.930 31.823 -0.552 0.000 0.999 125 V HN 0.779 nan 8.190 nan 0.000 0.423 126 H N 4.766 123.464 119.070 -0.620 0.000 2.581 126 H HA 0.581 5.132 4.556 -0.010 0.000 0.308 126 H C -1.313 173.561 175.328 -0.757 0.000 1.040 126 H CA -0.489 55.187 56.048 -0.619 0.000 1.231 126 H CB 0.680 29.940 29.762 -0.837 0.000 1.396 126 H HN 0.483 nan 8.280 nan 0.000 0.467 127 F N 4.334 124.019 119.950 -0.443 0.000 2.334 127 F HA 0.193 4.714 4.527 -0.010 0.000 0.367 127 F C 1.024 176.676 175.800 -0.246 0.000 1.115 127 F CA -0.309 57.453 58.000 -0.397 0.000 1.116 127 F CB 0.989 39.861 39.000 -0.215 0.000 1.230 127 F HN 0.600 nan 8.300 nan 0.000 0.484 128 S N 1.282 117.077 115.700 0.158 0.000 3.798 128 S HA 0.397 4.860 4.470 -0.011 0.000 0.185 128 S C 0.538 175.408 174.600 0.449 0.000 0.882 128 S CA 0.145 58.467 58.200 0.204 0.000 1.488 128 S CB -0.080 63.249 63.200 0.215 0.000 0.639 128 S HN 0.456 nan 8.310 nan 0.000 0.687 129 T N -1.100 113.754 114.554 0.501 0.000 2.922 129 T HA 0.715 5.059 4.350 -0.011 0.000 0.285 129 T C 0.551 175.662 174.700 0.684 0.000 1.005 129 T CA 0.004 62.425 62.100 0.536 0.000 1.061 129 T CB 0.579 69.705 68.868 0.429 0.000 1.007 129 T HN 1.788 nan 8.240 nan 0.000 0.502 130 G N 1.573 110.629 108.800 0.427 0.000 2.302 130 G HA2 0.290 4.244 3.960 -0.011 0.000 0.276 130 G HA3 0.290 4.244 3.960 -0.011 0.000 0.276 130 G C -3.174 171.567 174.900 -0.265 0.000 1.316 130 G CA -0.935 44.268 45.100 0.172 0.000 0.988 130 G HN 0.772 nan 8.290 nan 0.000 0.479 131 P HA 0.141 nan 4.420 nan 0.000 0.272 131 P C -0.180 176.744 177.300 -0.626 0.000 1.248 131 P CA -0.426 62.424 63.100 -0.417 0.000 0.799 131 P CB 0.304 31.824 31.700 -0.300 0.000 0.997 132 N N 0.763 119.249 118.700 -0.356 0.000 2.406 132 N HA -0.042 4.692 4.740 -0.011 0.000 0.274 132 N C 0.073 175.476 175.510 -0.179 0.000 1.249 132 N CA 0.446 53.358 53.050 -0.230 0.000 0.951 132 N CB -0.464 37.921 38.487 -0.171 0.000 1.241 132 N HN 0.273 nan 8.380 nan 0.000 0.485 133 Y N 2.135 122.413 120.300 -0.036 0.000 2.546 133 Y HA 0.005 4.549 4.550 -0.011 0.000 0.287 133 Y C 1.666 177.164 175.900 -0.670 0.000 1.158 133 Y CA -0.157 57.693 58.100 -0.417 0.000 1.307 133 Y CB -0.013 38.107 38.460 -0.567 0.000 1.036 133 Y HN 0.461 nan 8.280 nan 0.000 0.532 134 L N 0.891 121.922 121.223 -0.319 0.000 2.083 134 L HA -0.070 4.264 4.340 -0.011 0.000 0.209 134 L C 1.322 177.876 176.870 -0.526 0.000 1.083 134 L CA 1.635 56.037 54.840 -0.729 0.000 0.752 134 L CB -1.317 40.499 42.059 -0.405 0.000 0.899 134 L HN 0.304 nan 8.230 nan 0.000 0.433 138 K N 1.437 121.635 120.400 -0.336 0.000 2.044 138 K HA -0.173 4.141 4.320 -0.011 0.000 0.210 138 K C 2.261 178.777 176.600 -0.141 0.000 1.049 138 K CA 2.132 58.283 56.287 -0.226 0.000 0.927 138 K CB -0.190 32.181 32.500 -0.215 0.000 0.713 138 K HN 0.672 nan 8.250 nan 0.000 0.443 139 S N 1.193 116.817 115.700 -0.126 0.000 2.414 139 S HA -0.045 4.419 4.470 -0.011 0.000 0.227 139 S C 1.204 175.772 174.600 -0.053 0.000 1.022 139 S CA 0.171 58.323 58.200 -0.080 0.000 0.958 139 S CB -0.790 62.368 63.200 -0.070 0.000 0.797 139 S HN 0.372 nan 8.310 nan 0.000 0.493 140 I N -0.974 119.570 120.570 -0.044 0.000 2.720 140 I HA 0.420 4.584 4.170 -0.011 0.000 0.287 140 I C 1.099 177.202 176.117 -0.024 0.000 1.090 140 I CA -0.871 60.419 61.300 -0.018 0.000 1.384 140 I CB 0.788 38.796 38.000 0.012 0.000 1.420 140 I HN -0.112 nan 8.210 nan 0.000 0.575 141 R N 2.415 122.901 120.500 -0.025 0.000 2.334 141 R HA 0.212 4.545 4.340 -0.011 0.000 0.216 141 R C 0.410 176.676 176.300 -0.057 0.000 0.905 141 R CA -0.156 55.922 56.100 -0.037 0.000 1.064 141 R CB 0.204 30.482 30.300 -0.037 0.000 1.046 141 R HN 0.746 nan 8.270 nan 0.000 0.508 142 S N 1.263 116.930 115.700 -0.055 0.000 2.587 142 S HA 0.061 4.524 4.470 -0.011 0.000 0.260 142 S C 0.212 174.732 174.600 -0.132 0.000 1.353 142 S CA -0.055 58.082 58.200 -0.105 0.000 0.995 142 S CB 0.776 63.935 63.200 -0.068 0.000 0.912 142 S HN 0.084 nan 8.310 nan 0.000 0.568 143 K N 1.251 121.487 120.400 -0.274 0.000 2.338 143 K HA 0.262 4.575 4.320 -0.011 0.000 0.290 143 K C -0.650 175.955 176.600 0.007 0.000 1.069 143 K CA 0.178 56.308 56.287 -0.263 0.000 0.941 143 K CB 0.032 32.041 32.500 -0.819 0.000 1.023 143 K HN 0.412 nan 8.250 nan 0.000 0.477 144 I N 4.697 125.340 120.570 0.122 0.000 2.365 144 I HA 0.167 4.331 4.170 -0.011 0.000 0.291 144 I C -0.287 175.952 176.117 0.203 0.000 1.004 144 I CA -0.846 60.552 61.300 0.163 0.000 1.311 144 I CB 0.930 39.070 38.000 0.234 0.000 1.401 144 I HN 0.340 nan 8.210 nan 0.000 0.491 145 I N 7.320 127.946 120.570 0.093 0.000 2.328 145 I HA 0.196 4.360 4.170 -0.011 0.000 0.287 145 I C -0.447 175.553 176.117 -0.196 0.000 1.012 145 I CA -0.232 61.045 61.300 -0.038 0.000 1.195 145 I CB 0.840 38.811 38.000 -0.050 0.000 1.350 145 I HN 0.271 nan 8.210 nan 0.000 0.464 146 F N 6.657 126.399 119.950 -0.347 0.000 2.404 146 F HA 0.450 4.971 4.527 -0.010 0.000 0.358 146 F C 0.099 175.505 175.800 -0.656 0.000 1.120 146 F CA -0.755 56.898 58.000 -0.577 0.000 1.144 146 F CB 0.594 39.248 39.000 -0.575 0.000 1.133 146 F HN 0.452 nan 8.300 nan 0.000 0.495 147 D N 8.769 128.617 120.400 -0.920 0.000 2.772 147 D HA 0.299 4.933 4.640 -0.011 0.000 0.326 147 D C -1.920 174.023 176.300 -0.596 0.000 1.207 147 D CA -1.995 51.548 54.000 -0.761 0.000 0.777 147 D CB 0.807 41.325 40.800 -0.471 0.000 1.169 147 D HN 0.229 nan 8.370 nan 0.000 0.506 148 P HA -0.156 nan 4.420 nan 0.000 0.218 148 P C 0.383 177.646 177.300 -0.061 0.000 1.148 148 P CA 0.720 63.589 63.100 -0.385 0.000 0.822 148 P CB 0.304 31.713 31.700 -0.486 0.000 0.784 149 S N -0.407 115.238 115.700 -0.091 0.000 3.949 149 S HA -0.277 4.186 4.470 -0.011 0.000 0.626 149 S C 1.343 175.998 174.600 0.090 0.000 2.168 149 S CA 1.647 59.865 58.200 0.030 0.000 4.124 149 S CB -1.883 61.355 63.200 0.064 0.000 0.220 149 S HN 0.244 nan 8.310 nan 0.000 0.750 150 Q N 1.651 121.515 119.800 0.107 0.000 2.364 150 Q HA 0.079 4.413 4.340 -0.011 0.000 0.207 150 Q C 1.422 177.515 176.000 0.156 0.000 0.970 150 Q CA 1.449 57.331 55.803 0.133 0.000 0.888 150 Q CB -0.199 28.599 28.738 0.099 0.000 0.951 150 Q HN 0.670 nan 8.270 nan 0.000 0.469 151 E N -0.099 120.194 120.200 0.154 0.000 2.437 151 E HA 0.021 4.364 4.350 -0.011 0.000 0.189 151 E C 0.987 177.739 176.600 0.252 0.000 1.054 151 E CA -0.249 56.257 56.400 0.178 0.000 0.874 151 E CB 0.014 29.812 29.700 0.165 0.000 1.011 151 E HN 0.268 nan 8.360 nan 0.000 0.474 152 I N 1.445 122.135 120.570 0.200 0.000 2.194 152 I HA -0.337 3.826 4.170 -0.011 0.000 0.246 152 I C 1.926 178.151 176.117 0.181 0.000 1.093 152 I CA 1.702 63.117 61.300 0.192 0.000 1.355 152 I CB -0.097 37.902 38.000 -0.003 0.000 1.046 152 I HN 0.256 nan 8.210 nan 0.000 0.413 153 H N 0.982 120.159 119.070 0.178 0.000 2.489 153 H HA -0.134 4.416 4.556 -0.011 0.000 0.293 153 H C 2.063 177.447 175.328 0.093 0.000 1.066 153 H CA 1.565 57.684 56.048 0.119 0.000 1.305 153 H CB -0.311 29.497 29.762 0.078 0.000 1.386 153 H HN 0.560 nan 8.280 nan 0.000 0.551 154 K N 0.366 120.859 120.400 0.154 0.000 2.288 154 K HA -0.085 4.228 4.320 -0.011 0.000 0.201 154 K C -0.065 176.490 176.600 -0.074 0.000 1.048 154 K CA 0.481 56.754 56.287 -0.023 0.000 0.956 154 K CB -0.059 32.342 32.500 -0.164 0.000 0.746 154 K HN 0.075 nan 8.250 nan 0.000 0.461 155 Y N 2.761 123.135 120.300 0.124 0.000 2.309 155 Y HA 0.075 4.618 4.550 -0.011 0.000 0.327 155 Y C 1.011 176.965 175.900 0.090 0.000 1.172 155 Y CA -0.671 57.504 58.100 0.125 0.000 1.280 155 Y CB 1.098 39.682 38.460 0.207 0.000 1.234 155 Y HN 0.107 nan 8.280 nan 0.000 0.512 156 S N 1.358 117.182 115.700 0.206 0.000 2.634 156 S HA 0.318 4.781 4.470 -0.011 0.000 0.261 156 S C 1.421 176.082 174.600 0.101 0.000 1.271 156 S CA -0.326 57.943 58.200 0.115 0.000 0.985 156 S CB 1.000 64.240 63.200 0.068 0.000 0.968 156 S HN 0.831 nan 8.310 nan 0.000 0.568 157 K N 0.547 120.968 120.400 0.035 0.000 2.032 157 K HA -0.161 4.152 4.320 -0.011 0.000 0.209 157 K C 1.581 178.174 176.600 -0.011 0.000 1.048 157 K CA 2.222 58.498 56.287 -0.018 0.000 0.927 157 K CB -1.711 30.761 32.500 -0.046 0.000 0.712 157 K HN 0.795 nan 8.250 nan 0.000 0.441 158 D N 0.059 120.464 120.400 0.008 0.000 2.144 158 D HA -0.097 4.536 4.640 -0.011 0.000 0.200 158 D C 1.951 178.270 176.300 0.031 0.000 0.978 158 D CA 1.192 55.197 54.000 0.009 0.000 0.833 158 D CB -0.061 40.740 40.800 0.001 0.000 0.961 158 D HN 0.699 nan 8.370 nan 0.000 0.470 159 E N 0.499 120.743 120.200 0.072 0.000 2.051 159 E HA -0.099 4.244 4.350 -0.011 0.000 0.192 159 E C 2.418 179.078 176.600 0.099 0.000 0.991 159 E CA 0.378 56.845 56.400 0.112 0.000 0.799 159 E CB -0.054 29.796 29.700 0.250 0.000 0.748 159 E HN 0.220 nan 8.360 nan 0.000 0.449 160 L N 1.013 122.323 121.223 0.144 0.000 2.012 160 L HA -0.244 4.090 4.340 -0.011 0.000 0.210 160 L C 2.447 179.467 176.870 0.250 0.000 1.073 160 L CA 1.415 56.380 54.840 0.209 0.000 0.748 160 L CB -0.302 41.893 42.059 0.227 0.000 0.891 160 L HN 0.074 nan 8.230 nan 0.000 0.431 161 K N -0.328 120.145 120.400 0.121 0.000 2.057 161 K HA -0.229 4.085 4.320 -0.011 0.000 0.207 161 K C 2.151 178.840 176.600 0.148 0.000 1.049 161 K CA 1.197 57.571 56.287 0.145 0.000 0.931 161 K CB -0.065 32.458 32.500 0.038 0.000 0.714 161 K HN -0.004 nan 8.250 nan 0.000 0.440 162 K N 1.025 121.458 120.400 0.055 0.000 1.984 162 K HA -0.133 4.181 4.320 -0.011 0.000 0.209 162 K C 1.806 178.380 176.600 -0.042 0.000 1.046 162 K CA 1.349 57.628 56.287 -0.012 0.000 0.934 162 K CB -0.635 31.825 32.500 -0.066 0.000 0.717 162 K HN -0.057 nan 8.250 nan 0.000 0.438 163 F N 1.119 120.883 119.950 -0.310 0.000 2.126 163 F HA -0.172 4.348 4.527 -0.011 0.000 0.299 163 F C 2.425 177.939 175.800 -0.477 0.000 1.096 163 F CA 2.093 59.721 58.000 -0.620 0.000 1.255 163 F CB -0.934 37.234 39.000 -1.388 0.000 0.997 163 F HN 0.401 nan 8.300 nan 0.000 0.479 164 H N -0.220 118.795 119.070 -0.092 0.000 2.321 164 H HA -0.104 4.446 4.556 -0.011 0.000 0.300 164 H C 2.163 177.561 175.328 0.117 0.000 1.087 164 H CA 2.364 58.489 56.048 0.127 0.000 1.319 164 H CB -0.254 29.739 29.762 0.385 0.000 1.379 164 H HN 0.348 nan 8.280 nan 0.000 0.501 165 E N -0.020 120.215 120.200 0.058 0.000 2.110 165 E HA -0.124 4.220 4.350 -0.011 0.000 0.193 165 E C 2.288 178.863 176.600 -0.041 0.000 0.988 165 E CA 1.452 57.837 56.400 -0.025 0.000 0.804 165 E CB -0.121 29.600 29.700 0.036 0.000 0.745 165 E HN 0.776 nan 8.360 nan 0.000 0.458 166 I N -0.478 120.078 120.570 -0.024 0.000 2.928 166 I HA 0.003 4.167 4.170 -0.011 0.000 0.266 166 I C 1.011 177.149 176.117 0.034 0.000 1.234 166 I CA -0.143 61.147 61.300 -0.017 0.000 1.483 166 I CB -0.163 37.797 38.000 -0.067 0.000 1.097 166 I HN -0.133 nan 8.210 nan 0.000 0.455 167 S N 0.588 116.319 115.700 0.051 0.000 2.576 167 S HA 0.154 4.618 4.470 -0.011 0.000 0.276 167 S C -0.142 174.515 174.600 0.095 0.000 1.339 167 S CA -0.595 57.670 58.200 0.110 0.000 1.039 167 S CB 0.806 64.082 63.200 0.127 0.000 0.902 167 S HN 0.397 nan 8.310 nan 0.000 0.516 171 I N 2.453 122.556 120.570 -0.779 0.000 2.619 171 I HA 0.827 4.990 4.170 -0.011 0.000 0.292 171 I C -2.003 173.544 176.117 -0.949 0.000 1.100 171 I CA -0.678 60.271 61.300 -0.585 0.000 1.043 171 I CB 1.041 38.896 38.000 -0.241 0.000 1.239 171 I HN 0.647 nan 8.210 nan 0.000 0.420 172 F N 4.467 124.311 119.950 -0.176 0.000 2.662 172 F HA 0.454 4.974 4.527 -0.010 0.000 0.312 172 F C -0.279 175.469 175.800 -0.086 0.000 1.113 172 F CA -0.853 57.058 58.000 -0.148 0.000 0.951 172 F CB 1.232 40.157 39.000 -0.126 0.000 1.344 172 F HN 0.538 nan 8.300 nan 0.000 0.462 173 N N -0.679 118.130 118.700 0.182 0.000 2.448 173 N HA 0.189 4.922 4.740 -0.011 0.000 0.274 173 N C 0.261 175.864 175.510 0.155 0.000 1.239 173 N CA -0.403 52.717 53.050 0.115 0.000 0.982 173 N CB 0.296 38.840 38.487 0.096 0.000 1.199 173 N HN 0.675 nan 8.380 nan 0.000 0.576 174 D N -1.583 118.897 120.400 0.133 0.000 2.123 174 D HA -0.252 4.382 4.640 -0.011 0.000 0.196 174 D C 1.611 178.010 176.300 0.165 0.000 0.992 174 D CA 1.582 55.676 54.000 0.157 0.000 0.833 174 D CB -0.245 40.634 40.800 0.131 0.000 0.954 174 D HN 0.734 nan 8.370 nan 0.000 0.455 175 H N 0.322 119.436 119.070 0.073 0.000 2.321 175 H HA -0.010 4.539 4.556 -0.011 0.000 0.300 175 H C 1.793 177.138 175.328 0.028 0.000 1.087 175 H CA 2.073 58.151 56.048 0.051 0.000 1.319 175 H CB -0.076 29.719 29.762 0.055 0.000 1.379 175 H HN 0.230 nan 8.280 nan 0.000 0.501 176 E N -1.011 119.157 120.200 -0.055 0.000 2.150 176 E HA -0.185 4.158 4.350 -0.011 0.000 0.193 176 E C 1.633 178.080 176.600 -0.255 0.000 0.985 176 E CA 0.937 57.261 56.400 -0.127 0.000 0.814 176 E CB -0.202 29.572 29.700 0.124 0.000 0.752 176 E HN 0.520 nan 8.360 nan 0.000 0.466 177 Y N 1.674 121.755 120.300 -0.364 0.000 2.242 177 Y HA -0.136 4.408 4.550 -0.010 0.000 0.291 177 Y C 1.958 177.657 175.900 -0.336 0.000 1.137 177 Y CA 1.415 59.181 58.100 -0.556 0.000 1.181 177 Y CB 0.038 38.299 38.460 -0.331 0.000 0.989 177 Y HN -0.164 nan 8.280 nan 0.000 0.527 178 R N -0.819 119.508 120.500 -0.289 0.000 2.073 178 R HA -0.153 4.180 4.340 -0.011 0.000 0.234 178 R C 2.198 178.300 176.300 -0.329 0.000 1.134 178 R CA 1.904 57.825 56.100 -0.298 0.000 0.952 178 R CB -0.849 29.360 30.300 -0.151 0.000 0.850 178 R HN 0.223 nan 8.270 nan 0.000 0.433 179 V N 0.925 120.623 119.914 -0.360 0.000 2.287 179 V HA -0.284 3.830 4.120 -0.011 0.000 0.248 179 V C 1.995 177.913 176.094 -0.293 0.000 1.053 179 V CA 1.977 64.077 62.300 -0.334 0.000 1.027 179 V CB -0.638 30.900 31.823 -0.475 0.000 0.646 179 V HN 0.228 nan 8.190 nan 0.000 0.447 180 F N 1.257 120.907 119.950 -0.500 0.000 2.069 180 F HA -0.191 4.330 4.527 -0.010 0.000 0.298 180 F C 2.634 178.156 175.800 -0.464 0.000 1.113 180 F CA 1.896 59.591 58.000 -0.508 0.000 1.214 180 F CB -0.332 38.147 39.000 -0.869 0.000 0.978 180 F HN -0.058 nan 8.300 nan 0.000 0.474 181 R N 0.233 120.370 120.500 -0.605 0.000 2.096 181 R HA -0.126 4.207 4.340 -0.011 0.000 0.235 181 R C 1.321 177.361 176.300 -0.433 0.000 1.127 181 R CA 1.145 56.892 56.100 -0.588 0.000 0.968 181 R CB -0.541 29.420 30.300 -0.566 0.000 0.861 181 R HN 0.424 nan 8.270 nan 0.000 0.440 185 G N 1.996 110.622 108.800 -0.290 0.000 2.155 185 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.257 185 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.257 185 G C -0.062 174.723 174.900 -0.192 0.000 0.983 185 G CA 0.434 45.412 45.100 -0.203 0.000 0.676 185 G HN 0.820 nan 8.290 nan 0.000 0.528 186 L N 1.477 122.543 121.223 -0.261 0.000 2.281 186 L HA 0.398 4.732 4.340 -0.011 0.000 0.285 186 L C 1.929 178.694 176.870 -0.174 0.000 1.074 186 L CA 0.021 54.753 54.840 -0.181 0.000 0.817 186 L CB 1.453 43.409 42.059 -0.171 0.000 1.168 186 L HN 0.297 nan 8.230 nan 0.000 0.434 187 S N 0.570 116.211 115.700 -0.098 0.000 2.414 187 S HA -0.004 4.460 4.470 -0.011 0.000 0.227 187 S C 0.757 175.332 174.600 -0.042 0.000 1.022 187 S CA 0.350 58.501 58.200 -0.081 0.000 0.958 187 S CB 0.011 63.189 63.200 -0.037 0.000 0.797 187 S HN 0.692 nan 8.310 nan 0.000 0.493 188 S N 0.761 116.468 115.700 0.012 0.000 2.627 188 S HA 0.779 5.242 4.470 -0.011 0.000 0.283 188 S C -3.426 171.245 174.600 0.117 0.000 1.127 188 S CA -1.642 56.597 58.200 0.065 0.000 0.863 188 S CB 0.956 64.221 63.200 0.109 0.000 1.121 188 S HN 0.096 nan 8.310 nan 0.000 0.479 189 P HA 0.415 nan 4.420 nan 0.000 0.274 189 P C -0.123 177.362 177.300 0.308 0.000 1.237 189 P CA -0.624 62.663 63.100 0.311 0.000 0.793 189 P CB 0.512 32.359 31.700 0.246 0.000 0.977 190 K N 0.072 120.733 120.400 0.435 0.000 2.323 190 K HA 0.152 4.466 4.320 -0.011 0.000 0.197 190 K C 0.660 177.287 176.600 0.045 0.000 1.043 190 K CA 0.446 56.850 56.287 0.196 0.000 0.997 190 K CB 0.206 32.826 32.500 0.201 0.000 0.807 190 K HN 0.390 nan 8.250 nan 0.000 0.497 191 V N -2.201 117.687 119.914 -0.043 0.000 3.141 191 V HA 0.362 4.476 4.120 -0.011 0.000 0.312 191 V C -0.212 175.874 176.094 -0.012 0.000 1.157 191 V CA -1.118 61.121 62.300 -0.102 0.000 1.041 191 V CB 1.596 33.268 31.823 -0.252 0.000 1.071 191 V HN -0.118 nan 8.190 nan 0.000 0.441 192 T N 2.637 117.163 114.554 -0.047 0.000 2.871 192 T HA 0.356 4.700 4.350 -0.011 0.000 0.296 192 T C 0.102 174.816 174.700 0.024 0.000 0.998 192 T CA 0.816 62.913 62.100 -0.005 0.000 1.162 192 T CB -0.175 68.629 68.868 -0.108 0.000 0.947 192 T HN 0.977 nan 8.240 nan 0.000 0.536 193 T N 4.119 118.751 114.554 0.129 0.000 2.886 193 T HA 0.541 4.884 4.350 -0.011 0.000 0.292 193 T C -0.112 174.692 174.700 0.174 0.000 1.012 193 T CA -0.591 61.583 62.100 0.123 0.000 0.982 193 T CB 1.048 69.999 68.868 0.139 0.000 1.018 193 T HN 0.414 nan 8.240 nan 0.000 0.451 194 I N 2.555 123.173 120.570 0.080 0.000 2.377 194 I HA 0.543 4.706 4.170 -0.011 0.000 0.293 194 I C -0.635 175.518 176.117 0.060 0.000 0.987 194 I CA -0.993 60.365 61.300 0.097 0.000 1.185 194 I CB 1.702 39.754 38.000 0.086 0.000 1.341 194 I HN 0.240 nan 8.210 nan 0.000 0.455 195 V N 4.663 124.624 119.914 0.078 0.000 2.409 195 V HA 0.273 4.387 4.120 -0.011 0.000 0.290 195 V C 0.248 176.337 176.094 -0.008 0.000 1.017 195 V CA -0.639 61.674 62.300 0.022 0.000 0.841 195 V CB 1.719 33.502 31.823 -0.066 0.000 1.003 195 V HN 0.866 nan 8.190 nan 0.000 0.426 196 T N 0.794 115.304 114.554 -0.073 0.000 2.913 196 T HA 0.422 4.766 4.350 -0.011 0.000 0.287 196 T C 0.130 174.800 174.700 -0.050 0.000 1.008 196 T CA -0.505 61.498 62.100 -0.163 0.000 1.067 196 T CB 1.384 70.070 68.868 -0.302 0.000 0.996 196 T HN 0.496 nan 8.240 nan 0.000 0.513 197 N N 0.479 119.152 118.700 -0.044 0.000 2.636 197 N HA 0.293 5.027 4.740 -0.011 0.000 0.287 197 N C 1.009 176.524 175.510 0.009 0.000 1.817 197 N CA 0.614 53.670 53.050 0.010 0.000 0.842 197 N CB 0.054 38.565 38.487 0.040 0.000 1.353 197 N HN 1.166 nan 8.380 nan 0.000 0.500 198 G N 1.135 109.930 108.800 -0.009 0.000 2.698 198 G HA2 -0.508 3.445 3.960 -0.011 0.000 0.337 198 G HA3 -0.508 3.445 3.960 -0.011 0.000 0.337 198 G C 1.081 175.997 174.900 0.026 0.000 1.286 198 G CA 1.684 46.789 45.100 0.009 0.000 1.000 198 G HN 0.612 nan 8.290 nan 0.000 0.547 199 E N -0.716 119.507 120.200 0.038 0.000 2.160 199 E HA -0.159 4.184 4.350 -0.011 0.000 0.195 199 E C 2.573 179.203 176.600 0.050 0.000 0.991 199 E CA 2.398 58.827 56.400 0.048 0.000 0.810 199 E CB -0.553 29.172 29.700 0.042 0.000 0.742 199 E HN 0.809 nan 8.360 nan 0.000 0.466 200 R N -0.962 119.564 120.500 0.043 0.000 2.323 200 R HA 0.426 4.759 4.340 -0.011 0.000 0.198 200 R C 1.638 177.974 176.300 0.060 0.000 0.988 200 R CA 0.610 56.738 56.100 0.047 0.000 1.041 200 R CB -1.176 29.148 30.300 0.042 0.000 0.926 200 R HN 1.282 nan 8.270 nan 0.000 0.476 201 G N 0.035 108.872 108.800 0.062 0.000 2.481 201 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.230 201 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.230 201 G C -0.159 174.760 174.900 0.032 0.000 1.210 201 G CA -0.160 44.993 45.100 0.088 0.000 0.936 201 G HN 1.149 nan 8.290 nan 0.000 0.583 202 S N -1.780 113.977 115.700 0.094 0.000 2.625 202 S HA 0.854 5.318 4.470 -0.011 0.000 0.271 202 S C -0.762 173.942 174.600 0.172 0.000 1.161 202 S CA 0.447 58.672 58.200 0.043 0.000 0.820 202 S CB 1.929 65.047 63.200 -0.138 0.000 1.137 202 S HN 1.764 nan 8.310 nan 0.000 0.470 203 S N 0.533 116.308 115.700 0.125 0.000 2.526 203 S HA 0.718 5.182 4.470 -0.011 0.000 0.293 203 S C -1.518 173.157 174.600 0.125 0.000 1.092 203 S CA -0.646 57.618 58.200 0.107 0.000 0.980 203 S CB 1.361 64.522 63.200 -0.064 0.000 1.048 203 S HN 0.849 nan 8.310 nan 0.000 0.483 204 L N 3.405 124.721 121.223 0.156 0.000 2.319 204 L HA 0.693 5.026 4.340 -0.011 0.000 0.281 204 L C -1.503 175.421 176.870 0.090 0.000 1.005 204 L CA -0.166 54.794 54.840 0.200 0.000 0.828 204 L CB 0.028 42.263 42.059 0.293 0.000 1.227 204 L HN 0.544 nan 8.230 nan 0.000 0.415 208 G N 1.264 110.125 108.800 0.101 0.000 2.203 208 G HA2 -0.346 3.608 3.960 -0.011 0.000 0.263 208 G HA3 -0.346 3.608 3.960 -0.011 0.000 0.263 208 G C 0.243 175.157 174.900 0.023 0.000 1.012 208 G CA 0.760 45.910 45.100 0.082 0.000 0.749 208 G HN 0.346 nan 8.290 nan 0.000 0.512 209 K N -0.773 119.599 120.400 -0.047 0.000 2.395 209 K HA 0.614 4.927 4.320 -0.011 0.000 0.247 209 K C -0.355 175.974 176.600 -0.451 0.000 0.973 209 K CA -0.979 55.132 56.287 -0.294 0.000 0.828 209 K CB 2.093 34.297 32.500 -0.494 0.000 1.272 209 K HN 0.082 nan 8.250 nan 0.000 0.439 210 K N 2.391 122.427 120.400 -0.606 0.000 2.394 210 K HA 0.281 4.594 4.320 -0.011 0.000 0.260 210 K C -1.605 174.623 176.600 -0.619 0.000 0.967 210 K CA -0.527 55.343 56.287 -0.694 0.000 0.855 210 K CB 0.627 32.745 32.500 -0.636 0.000 1.101 210 K HN 0.461 nan 8.250 nan 0.000 0.433 211 Y N 2.695 122.884 120.300 -0.185 0.000 2.369 211 Y HA 0.232 4.776 4.550 -0.010 0.000 0.337 211 Y C -0.209 175.650 175.900 -0.069 0.000 0.961 211 Y CA -0.890 57.147 58.100 -0.105 0.000 1.186 211 Y CB 1.144 39.633 38.460 0.048 0.000 1.139 211 Y HN 0.486 nan 8.280 nan 0.000 0.494 212 D N 3.529 123.884 120.400 -0.074 0.000 2.210 212 D HA 0.240 4.874 4.640 -0.011 0.000 0.249 212 D C -0.939 175.266 176.300 -0.157 0.000 1.078 212 D CA -0.010 53.976 54.000 -0.023 0.000 0.875 212 D CB 1.252 42.017 40.800 -0.058 0.000 1.175 212 D HN 0.303 nan 8.370 nan 0.000 0.440 213 F N 2.143 122.165 119.950 0.119 0.000 2.552 213 F HA 0.269 4.789 4.527 -0.011 0.000 0.369 213 F C -2.082 173.844 175.800 0.209 0.000 1.112 213 F CA -2.069 56.061 58.000 0.218 0.000 1.129 213 F CB 1.463 40.605 39.000 0.236 0.000 1.360 213 F HN -0.074 nan 8.300 nan 0.000 0.473 214 P HA 0.112 nan 4.420 nan 0.000 0.266 214 P C -0.114 177.345 177.300 0.266 0.000 1.195 214 P CA -0.032 63.177 63.100 0.181 0.000 0.768 214 P CB 0.706 32.443 31.700 0.062 0.000 0.838 215 A N 3.810 126.744 122.820 0.191 0.000 2.386 215 A HA 0.247 4.561 4.320 -0.011 0.000 0.246 215 A C 0.270 177.946 177.584 0.154 0.000 1.089 215 A CA -0.259 51.892 52.037 0.190 0.000 0.790 215 A CB -0.340 18.739 19.000 0.131 0.000 1.042 215 A HN 0.513 nan 8.150 nan 0.000 0.497 216 I N 1.805 122.446 120.570 0.117 0.000 2.325 216 I HA 0.206 4.369 4.170 -0.011 0.000 0.291 216 I C -2.045 174.039 176.117 -0.056 0.000 1.019 216 I CA -1.811 59.454 61.300 -0.059 0.000 1.302 216 I CB 1.178 38.971 38.000 -0.344 0.000 1.401 216 I HN 0.383 nan 8.210 nan 0.000 0.485 217 P HA -0.016 nan 4.420 nan 0.000 0.256 217 P C -0.874 176.516 177.300 0.150 0.000 1.173 217 P CA 0.631 63.762 63.100 0.051 0.000 0.768 217 P CB 0.359 32.077 31.700 0.029 0.000 0.758 218 S N 1.423 117.226 115.700 0.172 0.000 2.634 218 S HA 0.775 5.239 4.470 -0.011 0.000 0.296 218 S C -0.737 173.915 174.600 0.086 0.000 1.104 218 S CA -0.697 57.615 58.200 0.187 0.000 0.920 218 S CB 1.874 65.206 63.200 0.219 0.000 1.111 218 S HN 0.456 nan 8.310 nan 0.000 0.493 219 S N -0.241 115.487 115.700 0.046 0.000 2.689 219 S HA 0.861 5.325 4.470 -0.011 0.000 0.274 219 S C -0.283 174.319 174.600 0.003 0.000 1.176 219 S CA -0.206 58.008 58.200 0.024 0.000 1.014 219 S CB 1.043 64.256 63.200 0.021 0.000 1.071 219 S HN 1.493 nan 8.310 nan 0.000 0.478 220 G N 1.650 110.453 108.800 0.006 0.000 2.367 220 G HA2 0.319 4.273 3.960 -0.011 0.000 0.272 220 G HA3 0.319 4.273 3.960 -0.011 0.000 0.272 220 G C -2.045 172.857 174.900 0.004 0.000 1.271 220 G CA -0.584 44.514 45.100 -0.003 0.000 0.893 220 G HN 0.731 nan 8.290 nan 0.000 0.485 221 D N 0.356 120.756 120.400 0.000 0.000 2.339 221 D HA 0.480 5.114 4.640 -0.011 0.000 0.256 221 D C 1.482 177.793 176.300 0.018 0.000 1.214 221 D CA 0.392 54.395 54.000 0.006 0.000 0.877 221 D CB 1.054 41.854 40.800 -0.001 0.000 1.111 221 D HN 0.253 nan 8.370 nan 0.000 0.478 222 T N 2.265 116.834 114.554 0.025 0.000 3.113 222 T HA 0.042 4.386 4.350 -0.011 0.000 0.256 222 T C 0.825 175.550 174.700 0.043 0.000 1.131 222 T CA -0.201 61.922 62.100 0.038 0.000 1.074 222 T CB 0.112 69.002 68.868 0.037 0.000 0.944 222 T HN 0.207 nan 8.240 nan 0.000 0.516 223 V N 2.138 122.074 119.914 0.036 0.000 2.493 223 V HA 0.381 4.494 4.120 -0.011 0.000 0.292 223 V C 1.579 177.706 176.094 0.056 0.000 1.016 223 V CA 0.929 63.254 62.300 0.042 0.000 1.097 223 V CB -0.152 31.689 31.823 0.030 0.000 0.947 223 V HN 0.682 nan 8.190 nan 0.000 0.479 224 G N 4.137 112.982 108.800 0.074 0.000 2.159 224 G HA2 -0.235 3.718 3.960 -0.011 0.000 0.256 224 G HA3 -0.235 3.718 3.960 -0.011 0.000 0.256 224 G C 0.993 175.955 174.900 0.104 0.000 0.977 224 G CA 0.460 45.616 45.100 0.093 0.000 0.652 224 G HN 1.298 nan 8.290 nan 0.000 0.531 225 A N 0.229 123.106 122.820 0.095 0.000 1.917 225 A HA 0.209 4.523 4.320 -0.011 0.000 0.219 225 A C 2.819 180.492 177.584 0.147 0.000 1.182 225 A CA 2.482 54.586 52.037 0.112 0.000 0.633 225 A CB -1.025 18.028 19.000 0.088 0.000 0.819 225 A HN 1.663 nan 8.150 nan 0.000 0.448 226 G N -0.560 108.314 108.800 0.123 0.000 2.422 226 G HA2 -0.200 3.753 3.960 -0.011 0.000 0.218 226 G HA3 -0.200 3.753 3.960 -0.011 0.000 0.218 226 G C 1.132 176.175 174.900 0.238 0.000 1.146 226 G CA 1.141 46.325 45.100 0.141 0.000 0.769 226 G HN 0.513 nan 8.290 nan 0.000 0.547 227 D N 0.646 121.172 120.400 0.210 0.000 2.183 227 D HA -0.027 4.607 4.640 -0.011 0.000 0.203 227 D C 2.767 179.191 176.300 0.206 0.000 0.969 227 D CA 0.874 55.017 54.000 0.238 0.000 0.842 227 D CB -0.067 40.851 40.800 0.197 0.000 0.957 227 D HN 0.241 nan 8.370 nan 0.000 0.484 228 S N 0.607 116.406 115.700 0.165 0.000 2.368 228 S HA -0.130 4.334 4.470 -0.011 0.000 0.225 228 S C 1.702 176.386 174.600 0.139 0.000 1.030 228 S CA 0.405 58.680 58.200 0.126 0.000 0.999 228 S CB -0.390 62.891 63.200 0.135 0.000 0.844 228 S HN 0.267 nan 8.310 nan 0.000 0.459 229 F N 2.672 122.656 119.950 0.056 0.000 2.095 229 F HA -0.152 4.368 4.527 -0.011 0.000 0.298 229 F C 2.297 178.122 175.800 0.042 0.000 1.104 229 F CA 1.474 59.493 58.000 0.031 0.000 1.232 229 F CB -0.181 38.838 39.000 0.032 0.000 0.987 229 F HN 0.000 nan 8.300 nan 0.000 0.475 230 R N 0.150 120.825 120.500 0.291 0.000 2.096 230 R HA -0.131 4.203 4.340 -0.011 0.000 0.235 230 R C 2.473 178.973 176.300 0.332 0.000 1.127 230 R CA 1.248 57.519 56.100 0.285 0.000 0.968 230 R CB -0.851 29.702 30.300 0.422 0.000 0.861 230 R HN 0.408 nan 8.270 nan 0.000 0.440 231 A N 0.530 123.483 122.820 0.221 0.000 1.933 231 A HA -0.080 4.234 4.320 -0.011 0.000 0.218 231 A C 2.341 179.866 177.584 -0.098 0.000 1.175 231 A CA 1.730 53.765 52.037 -0.004 0.000 0.628 231 A CB -0.983 17.858 19.000 -0.266 0.000 0.814 231 A HN 0.477 nan 8.150 nan 0.000 0.444 232 G N -0.497 108.179 108.800 -0.206 0.000 2.403 232 G HA2 -0.045 3.908 3.960 -0.011 0.000 0.216 232 G HA3 -0.045 3.908 3.960 -0.011 0.000 0.216 232 G C 1.445 176.219 174.900 -0.210 0.000 1.154 232 G CA 1.039 45.971 45.100 -0.280 0.000 0.784 232 G HN 0.435 nan 8.290 nan 0.000 0.538 233 L N -0.355 120.677 121.223 -0.319 0.000 2.017 233 L HA 0.053 4.387 4.340 -0.011 0.000 0.208 233 L C 2.507 179.216 176.870 -0.268 0.000 1.073 233 L CA 1.526 56.135 54.840 -0.385 0.000 0.745 233 L CB -0.682 41.091 42.059 -0.476 0.000 0.894 233 L HN 0.287 nan 8.230 nan 0.000 0.432 234 Y N -1.536 118.771 120.300 0.012 0.000 2.439 234 Y HA -0.143 4.400 4.550 -0.012 0.000 0.292 234 Y C 2.185 178.191 175.900 0.177 0.000 1.130 234 Y CA 0.982 59.168 58.100 0.144 0.000 1.254 234 Y CB -0.362 38.274 38.460 0.295 0.000 1.000 234 Y HN 0.219 nan 8.280 nan 0.000 0.554 235 L N 0.068 121.402 121.223 0.185 0.000 2.056 235 L HA -0.126 4.208 4.340 -0.011 0.000 0.207 235 L C 2.348 179.339 176.870 0.202 0.000 1.078 235 L CA 2.012 56.947 54.840 0.159 0.000 0.749 235 L CB -1.062 40.982 42.059 -0.025 0.000 0.901 235 L HN 0.116 nan 8.230 nan 0.000 0.433 236 A N -0.702 122.169 122.820 0.085 0.000 1.898 236 A HA -0.126 4.188 4.320 -0.011 0.000 0.216 236 A C 2.253 179.815 177.584 -0.036 0.000 1.181 236 A CA 1.757 53.706 52.037 -0.146 0.000 0.620 236 A CB -0.822 17.880 19.000 -0.496 0.000 0.819 236 A HN 0.479 nan 8.150 nan 0.000 0.442 237 L N -2.011 119.235 121.223 0.038 0.000 2.046 237 L HA -0.202 4.131 4.340 -0.011 0.000 0.208 237 L C 2.616 179.683 176.870 0.329 0.000 1.077 237 L CA 1.778 56.717 54.840 0.165 0.000 0.747 237 L CB -0.671 41.413 42.059 0.040 0.000 0.896 237 L HN 0.582 nan 8.230 nan 0.000 0.432 238 Y N 1.244 121.605 120.300 0.102 0.000 2.181 238 Y HA -0.196 4.346 4.550 -0.012 0.000 0.288 238 Y C 2.209 178.020 175.900 -0.149 0.000 1.146 238 Y CA 1.430 59.306 58.100 -0.373 0.000 1.164 238 Y CB -0.298 37.820 38.460 -0.571 0.000 0.982 238 Y HN 0.197 nan 8.280 nan 0.000 0.515 239 N N 1.062 119.672 118.700 -0.150 0.000 2.434 239 N HA -0.029 4.704 4.740 -0.011 0.000 0.196 239 N C -0.264 175.186 175.510 -0.101 0.000 1.183 239 N CA 0.453 53.397 53.050 -0.177 0.000 0.849 239 N CB 0.061 38.532 38.487 -0.027 0.000 0.992 239 N HN 0.267 nan 8.380 nan 0.000 0.460 240 R N 0.227 120.699 120.500 -0.047 0.000 3.651 240 R HA -0.143 4.191 4.340 -0.011 0.000 0.292 240 R C -0.248 176.039 176.300 -0.022 0.000 1.161 240 R CA 0.574 56.674 56.100 -0.001 0.000 0.787 240 R CB -1.858 28.432 30.300 -0.016 0.000 1.249 240 R HN 0.278 nan 8.270 nan 0.000 0.476 241 R N 0.604 121.067 120.500 -0.062 0.000 2.546 241 R HA 0.344 4.677 4.340 -0.011 0.000 0.266 241 R C 1.159 177.394 176.300 -0.109 0.000 1.086 241 R CA -0.154 55.875 56.100 -0.119 0.000 1.160 241 R CB 0.348 30.498 30.300 -0.251 0.000 1.138 241 R HN 0.288 nan 8.270 nan 0.000 0.567 242 S N -0.560 115.063 115.700 -0.128 0.000 2.608 242 S HA 0.166 4.629 4.470 -0.011 0.000 0.261 242 S C 1.713 176.218 174.600 -0.159 0.000 1.314 242 S CA -0.626 57.510 58.200 -0.106 0.000 0.992 242 S CB 0.362 63.505 63.200 -0.096 0.000 0.935 242 S HN 0.521 nan 8.310 nan 0.000 0.564 243 I N 0.620 121.113 120.570 -0.128 0.000 2.315 243 I HA -0.155 4.009 4.170 -0.011 0.000 0.248 243 I C 2.824 178.799 176.117 -0.237 0.000 1.117 243 I CA 1.683 62.880 61.300 -0.171 0.000 1.404 243 I CB -0.511 37.413 38.000 -0.126 0.000 1.071 243 I HN 0.912 nan 8.210 nan 0.000 0.419 244 E N 1.701 121.794 120.200 -0.178 0.000 2.070 244 E HA -0.332 4.011 4.350 -0.011 0.000 0.197 244 E C 2.129 178.607 176.600 -0.205 0.000 1.004 244 E CA 1.739 58.071 56.400 -0.113 0.000 0.805 244 E CB 0.048 29.754 29.700 0.011 0.000 0.744 244 E HN 0.210 nan 8.360 nan 0.000 0.451 245 K N 0.503 120.749 120.400 -0.257 0.000 2.032 245 K HA -0.066 4.247 4.320 -0.011 0.000 0.209 245 K C 0.986 177.213 176.600 -0.622 0.000 1.048 245 K CA 1.264 57.293 56.287 -0.430 0.000 0.927 245 K CB -0.812 31.366 32.500 -0.537 0.000 0.712 245 K HN 0.249 nan 8.250 nan 0.000 0.441 249 Y N 2.304 122.390 120.300 -0.358 0.000 2.102 249 Y HA -0.195 4.352 4.550 -0.006 0.000 0.280 249 Y C 2.506 178.180 175.900 -0.376 0.000 1.178 249 Y CA 2.051 59.952 58.100 -0.333 0.000 1.146 249 Y CB -1.352 36.910 38.460 -0.330 0.000 0.968 249 Y HN 0.268 nan 8.280 nan 0.000 0.504 250 G N -1.575 106.999 108.800 -0.377 0.000 2.418 250 G HA2 -0.227 3.727 3.960 -0.011 0.000 0.217 250 G HA3 -0.227 3.727 3.960 -0.011 0.000 0.217 250 G C 1.781 176.618 174.900 -0.105 0.000 1.158 250 G CA 1.559 46.309 45.100 -0.584 0.000 0.771 250 G HN 0.380 nan 8.290 nan 0.000 0.545 251 T N 1.188 115.728 114.554 -0.022 0.000 2.788 251 T HA -0.010 4.334 4.350 -0.011 0.000 0.268 251 T C 2.369 177.140 174.700 0.118 0.000 1.044 251 T CA 0.878 63.069 62.100 0.151 0.000 1.139 251 T CB -0.091 68.800 68.868 0.039 0.000 0.867 251 T HN 0.246 nan 8.240 nan 0.000 0.454 252 I N 0.341 120.924 120.570 0.022 0.000 2.233 252 I HA -0.051 4.113 4.170 -0.011 0.000 0.243 252 I C 2.215 178.464 176.117 0.220 0.000 1.093 252 I CA 1.139 62.521 61.300 0.136 0.000 1.380 252 I CB -0.286 37.735 38.000 0.034 0.000 1.067 252 I HN 0.189 nan 8.210 nan 0.000 0.413 253 I N 0.852 121.462 120.570 0.066 0.000 2.286 253 I HA -0.278 3.886 4.170 -0.011 0.000 0.248 253 I C 2.815 179.039 176.117 0.179 0.000 1.115 253 I CA 1.226 62.580 61.300 0.090 0.000 1.392 253 I CB -0.464 37.470 38.000 -0.109 0.000 1.065 253 I HN 0.186 nan 8.210 nan 0.000 0.418 254 A N 0.544 123.473 122.820 0.182 0.000 1.865 254 A HA -0.332 3.982 4.320 -0.011 0.000 0.217 254 A C 2.208 179.913 177.584 0.201 0.000 1.191 254 A CA 2.333 54.493 52.037 0.203 0.000 0.623 254 A CB -1.117 18.035 19.000 0.254 0.000 0.826 254 A HN 0.561 nan 8.150 nan 0.000 0.444 255 H N -0.999 118.156 119.070 0.141 0.000 2.319 255 H HA -0.235 4.314 4.556 -0.010 0.000 0.297 255 H C 1.922 177.286 175.328 0.059 0.000 1.097 255 H CA 2.575 58.682 56.048 0.098 0.000 1.285 255 H CB -0.496 29.329 29.762 0.104 0.000 1.368 255 H HN 0.657 nan 8.280 nan 0.000 0.495 256 H N -1.209 117.810 119.070 -0.084 0.000 2.387 256 H HA -0.067 4.481 4.556 -0.014 0.000 0.299 256 H C 2.431 177.710 175.328 -0.081 0.000 1.090 256 H CA 1.601 57.574 56.048 -0.126 0.000 1.332 256 H CB -0.005 29.765 29.762 0.014 0.000 1.386 256 H HN 0.226 nan 8.280 nan 0.000 0.516 257 V N 0.172 120.142 119.914 0.094 0.000 2.453 257 V HA -0.188 3.926 4.120 -0.011 0.000 0.247 257 V C 2.242 178.339 176.094 0.005 0.000 1.048 257 V CA 1.536 63.869 62.300 0.056 0.000 1.049 257 V CB -0.360 31.513 31.823 0.083 0.000 0.672 257 V HN 0.376 nan 8.190 nan 0.000 0.457 258 I N 0.030 120.594 120.570 -0.010 0.000 2.133 258 I HA -0.202 3.962 4.170 -0.011 0.000 0.238 258 I C 2.248 178.322 176.117 -0.071 0.000 1.074 258 I CA 1.714 63.001 61.300 -0.022 0.000 1.342 258 I CB -0.440 37.566 38.000 0.009 0.000 1.053 258 I HN 0.308 nan 8.210 nan 0.000 0.404 259 D N 1.307 121.605 120.400 -0.170 0.000 2.087 259 D HA -0.177 4.457 4.640 -0.011 0.000 0.203 259 D C 2.016 178.239 176.300 -0.129 0.000 0.976 259 D CA 1.953 55.839 54.000 -0.190 0.000 0.865 259 D CB -0.860 39.720 40.800 -0.367 0.000 1.005 259 D HN 0.400 nan 8.370 nan 0.000 0.449 260 D N -0.311 120.005 120.400 -0.141 0.000 2.350 260 D HA 0.280 4.914 4.640 -0.011 0.000 0.216 260 D C 1.142 177.423 176.300 -0.031 0.000 0.968 260 D CA 1.192 55.155 54.000 -0.062 0.000 0.894 260 D CB -0.500 40.294 40.800 -0.010 0.000 0.909 260 D HN 0.493 nan 8.370 nan 0.000 0.520 261 G N -1.019 107.763 108.800 -0.029 0.000 2.722 261 G HA2 -0.017 3.937 3.960 -0.011 0.000 0.686 261 G HA3 -0.017 3.937 3.960 -0.011 0.000 0.686 261 G C 0.551 175.443 174.900 -0.013 0.000 1.282 261 G CA -0.075 45.013 45.100 -0.019 0.000 0.817 261 G HN 0.790 nan 8.290 nan 0.000 0.605 262 I N 1.998 122.561 120.570 -0.012 0.000 2.179 262 I HA 0.271 4.434 4.170 -0.011 0.000 0.242 262 I C 2.022 178.118 176.117 -0.036 0.000 1.088 262 I CA 3.042 64.331 61.300 -0.018 0.000 1.357 262 I CB -0.752 37.243 38.000 -0.010 0.000 1.051 262 I HN 1.208 nan 8.210 nan 0.000 0.409 271 D N 0.540 120.925 120.400 -0.025 0.000 2.117 271 D HA -0.061 4.572 4.640 -0.011 0.000 0.197 271 D C 2.021 178.291 176.300 -0.050 0.000 0.987 271 D CA 1.569 55.553 54.000 -0.027 0.000 0.829 271 D CB -0.099 40.681 40.800 -0.034 0.000 0.961 271 D HN 0.386 nan 8.370 nan 0.000 0.460 272 L N 1.316 122.476 121.223 -0.104 0.000 2.046 272 L HA -0.143 4.190 4.340 -0.011 0.000 0.208 272 L C 2.331 179.110 176.870 -0.151 0.000 1.077 272 L CA 2.477 57.198 54.840 -0.199 0.000 0.747 272 L CB -1.015 40.819 42.059 -0.375 0.000 0.896 272 L HN 0.087 nan 8.230 nan 0.000 0.432 273 E N -0.200 119.953 120.200 -0.077 0.000 2.110 273 E HA -0.194 4.149 4.350 -0.011 0.000 0.193 273 E C 2.391 179.020 176.600 0.047 0.000 0.988 273 E CA 2.051 58.466 56.400 0.025 0.000 0.804 273 E CB -1.025 28.699 29.700 0.040 0.000 0.745 273 E HN 0.655 nan 8.360 nan 0.000 0.458 274 R N 0.795 121.312 120.500 0.028 0.000 2.062 274 R HA 0.021 4.355 4.340 -0.011 0.000 0.226 274 R C 2.278 178.615 176.300 0.062 0.000 1.125 274 R CA 1.583 57.709 56.100 0.044 0.000 0.966 274 R CB -0.975 29.345 30.300 0.034 0.000 0.861 274 R HN 0.667 nan 8.270 nan 0.000 0.433 275 E N 0.138 120.371 120.200 0.056 0.000 2.118 275 E HA -0.133 4.211 4.350 -0.011 0.000 0.195 275 E C 2.091 178.767 176.600 0.126 0.000 0.992 275 E CA 1.754 58.209 56.400 0.091 0.000 0.804 275 E CB -0.134 29.618 29.700 0.087 0.000 0.741 275 E HN 0.565 nan 8.360 nan 0.000 0.458 276 T N 0.481 115.096 114.554 0.103 0.000 2.746 276 T HA -0.195 4.149 4.350 -0.011 0.000 0.267 276 T C 2.155 176.966 174.700 0.186 0.000 1.039 276 T CA 1.797 63.991 62.100 0.157 0.000 1.142 276 T CB -0.339 68.664 68.868 0.225 0.000 0.866 276 T HN 0.480 nan 8.240 nan 0.000 0.444 277 E N 1.285 121.568 120.200 0.138 0.000 2.106 277 E HA -0.133 4.210 4.350 -0.011 0.000 0.192 277 E C 2.028 178.698 176.600 0.116 0.000 0.984 277 E CA 1.754 58.223 56.400 0.115 0.000 0.806 277 E CB -1.795 27.953 29.700 0.080 0.000 0.750 277 E HN 0.809 nan 8.360 nan 0.000 0.458 278 N N -0.944 117.827 118.700 0.118 0.000 2.331 278 N HA -0.080 4.654 4.740 -0.011 0.000 0.180 278 N C 1.875 177.461 175.510 0.125 0.000 1.019 278 N CA 1.260 54.370 53.050 0.101 0.000 0.881 278 N CB -0.622 37.918 38.487 0.088 0.000 0.972 278 N HN 0.625 nan 8.380 nan 0.000 0.435 279 Y N 0.740 121.072 120.300 0.054 0.000 2.163 279 Y HA -0.038 4.506 4.550 -0.011 0.000 0.288 279 Y C 2.568 178.500 175.900 0.052 0.000 1.136 279 Y CA 1.396 59.531 58.100 0.059 0.000 1.147 279 Y CB -0.065 38.450 38.460 0.091 0.000 0.987 279 Y HN 0.187 nan 8.280 nan 0.000 0.509 280 R N 0.312 120.967 120.500 0.258 0.000 2.117 280 R HA -0.181 4.152 4.340 -0.011 0.000 0.243 280 R C 1.589 177.896 176.300 0.013 0.000 1.143 280 R CA 1.331 57.515 56.100 0.140 0.000 0.968 280 R CB -0.570 29.809 30.300 0.132 0.000 0.863 280 R HN 0.271 nan 8.270 nan 0.000 0.444 281 R N 0.000 120.503 120.500 0.005 0.000 2.786 281 R HA 0.000 4.334 4.340 -0.011 0.000 0.208 281 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 281 R CB 0.000 30.300 30.300 0.001 0.000 0.687 281 R HN 0.000 nan 8.270 nan 0.000 0.535