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 3dho_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIR 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 0.000 176.362 176.300 0.104 0.000 1.140 1 M CA 0.000 55.346 55.300 0.077 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 G N 1.994 110.856 108.800 0.102 0.000 2.710 2 G HA2 0.015 3.975 3.960 -0.000 0.000 0.668 2 G HA3 0.015 3.975 3.960 -0.000 0.000 0.668 2 G C -2.856 172.170 174.900 0.209 0.000 1.320 2 G CA -0.489 44.694 45.100 0.138 0.000 0.860 2 G HN 0.401 nan 8.290 nan 0.000 0.538 3 P HA 0.292 nan 4.420 nan 0.000 0.272 3 P C -0.506 177.038 177.300 0.407 0.000 1.240 3 P CA -0.594 62.715 63.100 0.348 0.000 0.791 3 P CB 0.569 32.552 31.700 0.471 0.000 0.978 4 N N 1.919 120.813 118.700 0.323 0.000 2.406 4 N HA 0.091 4.831 4.740 -0.000 0.000 0.251 4 N C -1.530 174.125 175.510 0.242 0.000 1.069 4 N CA -2.243 50.940 53.050 0.222 0.000 0.947 4 N CB 0.543 39.117 38.487 0.146 0.000 1.111 4 N HN 0.192 nan 8.380 nan 0.000 0.497 5 P HA -0.057 nan 4.420 nan 0.000 0.230 5 P C 0.952 178.145 177.300 -0.178 0.000 1.158 5 P CA 0.713 63.504 63.100 -0.515 0.000 0.769 5 P CB 0.345 31.404 31.700 -1.067 0.000 0.807 6 M N -0.819 118.758 119.600 -0.038 0.000 2.561 6 M HA 0.100 4.580 4.480 -0.000 0.000 0.238 6 M C 0.630 176.963 176.300 0.055 0.000 1.131 6 M CA 0.318 55.614 55.300 -0.007 0.000 1.046 6 M CB -0.462 32.127 32.600 -0.020 0.000 1.532 6 M HN -0.082 nan 8.290 nan 0.000 0.497 7 K N 1.517 121.997 120.400 0.134 0.000 2.258 7 K HA 0.176 4.496 4.320 -0.000 0.000 0.284 7 K C 1.378 178.016 176.600 0.063 0.000 1.051 7 K CA -0.237 56.104 56.287 0.089 0.000 0.923 7 K CB 1.316 33.871 32.500 0.091 0.000 1.046 7 K HN 0.215 nan 8.250 nan 0.000 0.474 8 M N 1.277 120.832 119.600 -0.074 0.000 2.213 8 M HA -0.119 4.361 4.480 -0.000 0.000 0.263 8 M C -0.161 175.912 176.300 -0.378 0.000 1.062 8 M CA 1.575 56.727 55.300 -0.247 0.000 1.105 8 M CB -0.134 32.206 32.600 -0.434 0.000 1.385 8 M HN 0.391 nan 8.290 nan 0.000 0.417 9 Y N 1.605 121.888 120.300 -0.028 0.000 2.842 9 Y HA 0.397 4.947 4.550 -0.000 0.000 0.334 9 Y C -1.781 174.035 175.900 -0.140 0.000 1.019 9 Y CA -2.402 55.645 58.100 -0.089 0.000 1.258 9 Y CB 0.366 38.800 38.460 -0.043 0.000 1.106 9 Y HN 0.088 nan 8.280 nan 0.000 0.545 10 P HA -0.098 nan 4.420 nan 0.000 0.223 10 P C 0.127 177.363 177.300 -0.107 0.000 1.151 10 P CA 1.203 64.175 63.100 -0.214 0.000 0.787 10 P CB 0.759 32.026 31.700 -0.722 0.000 0.788 11 I N 0.917 121.424 120.570 -0.106 0.000 2.312 11 I HA 0.182 4.352 4.170 -0.000 0.000 0.290 11 I C 0.877 176.972 176.117 -0.036 0.000 1.008 11 I CA -1.034 60.224 61.300 -0.070 0.000 1.226 11 I CB 1.012 38.955 38.000 -0.095 0.000 1.371 11 I HN -0.130 nan 8.210 nan 0.000 0.468 12 E N 5.478 125.665 120.200 -0.021 0.000 2.529 12 E HA 0.008 4.358 4.350 -0.000 0.000 0.259 12 E C 1.222 177.800 176.600 -0.036 0.000 0.966 12 E CA 0.980 57.370 56.400 -0.016 0.000 0.937 12 E CB 0.385 30.081 29.700 -0.007 0.000 0.923 12 E HN 0.931 nan 8.360 nan 0.000 0.468 13 G N 4.008 112.780 108.800 -0.047 0.000 2.184 13 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 13 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 13 G C 0.117 174.957 174.900 -0.099 0.000 0.975 13 G CA 0.407 45.467 45.100 -0.067 0.000 0.642 13 G HN 0.636 nan 8.290 nan 0.000 0.536 14 N N 0.045 118.678 118.700 -0.111 0.000 2.476 14 N HA 0.434 5.174 4.740 -0.000 0.000 0.257 14 N C 0.578 175.942 175.510 -0.243 0.000 0.970 14 N CA -0.621 52.350 53.050 -0.132 0.000 0.938 14 N CB 0.813 39.248 38.487 -0.086 0.000 1.144 14 N HN 0.001 nan 8.380 nan 0.000 0.500 15 K N 1.479 121.670 120.400 -0.349 0.000 2.440 15 K HA 0.121 4.441 4.320 -0.000 0.000 0.206 15 K C 1.119 177.551 176.600 -0.279 0.000 1.025 15 K CA 0.027 55.869 56.287 -0.740 0.000 1.135 15 K CB 0.265 32.284 32.500 -0.803 0.000 0.856 15 K HN 0.611 nan 8.250 nan 0.000 0.502 16 S N -1.357 114.294 115.700 -0.082 0.000 2.506 16 S HA 0.090 4.560 4.470 -0.000 0.000 0.230 16 S C 0.887 175.531 174.600 0.073 0.000 1.066 16 S CA -0.207 58.002 58.200 0.014 0.000 0.940 16 S CB 0.031 63.214 63.200 -0.028 0.000 0.818 16 S HN -0.103 nan 8.310 nan 0.000 0.518 17 V N 2.945 122.894 119.914 0.059 0.000 2.508 17 V HA 0.375 4.495 4.120 -0.000 0.000 0.281 17 V C -0.443 175.728 176.094 0.128 0.000 1.041 17 V CA 0.033 62.380 62.300 0.077 0.000 1.016 17 V CB 0.657 32.453 31.823 -0.046 0.000 0.984 17 V HN 0.522 nan 8.190 nan 0.000 0.478 18 Q N 3.959 123.862 119.800 0.172 0.000 2.356 18 Q HA 0.513 4.852 4.340 -0.000 0.000 0.270 18 Q C -1.113 174.993 176.000 0.177 0.000 1.058 18 Q CA -0.445 55.438 55.803 0.133 0.000 0.802 18 Q CB 2.807 31.676 28.738 0.218 0.000 1.303 18 Q HN 0.663 nan 8.270 nan 0.000 0.444 19 F N 2.319 122.306 119.950 0.061 0.000 2.438 19 F HA 0.167 4.694 4.527 -0.000 0.000 0.356 19 F C 1.277 177.066 175.800 -0.018 0.000 1.099 19 F CA -0.442 57.573 58.000 0.025 0.000 1.185 19 F CB 0.753 39.732 39.000 -0.034 0.000 1.115 19 F HN 0.572 nan 8.300 nan 0.000 0.526 20 I N 2.852 123.526 120.570 0.172 0.000 2.353 20 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 20 I C 2.454 178.595 176.117 0.041 0.000 1.119 20 I CA 0.972 62.311 61.300 0.065 0.000 1.417 20 I CB -0.267 37.694 38.000 -0.064 0.000 1.078 20 I HN 0.621 nan 8.210 nan 0.000 0.421 21 K N 1.540 121.927 120.400 -0.022 0.000 2.001 21 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 21 K C -0.574 176.006 176.600 -0.033 0.000 1.050 21 K CA 1.970 58.222 56.287 -0.058 0.000 0.934 21 K CB -1.009 31.404 32.500 -0.145 0.000 0.718 21 K HN 0.174 nan 8.250 nan 0.000 0.443 22 P HA -0.142 nan 4.420 nan 0.000 0.218 22 P C 1.434 178.726 177.300 -0.014 0.000 1.149 22 P CA 1.358 64.446 63.100 -0.021 0.000 0.817 22 P CB -0.097 31.597 31.700 -0.010 0.000 0.785 23 I N -0.651 119.919 120.570 0.000 0.000 2.252 23 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 23 I C 2.303 178.425 176.117 0.009 0.000 1.102 23 I CA 1.304 62.604 61.300 0.001 0.000 1.385 23 I CB -0.464 37.553 38.000 0.029 0.000 1.064 23 I HN -0.147 nan 8.210 nan 0.000 0.414 24 L N 0.045 121.283 121.223 0.024 0.000 2.592 24 L HA 0.025 4.365 4.340 -0.000 0.000 0.227 24 L C 2.123 178.994 176.870 0.002 0.000 1.127 24 L CA 0.184 55.036 54.840 0.019 0.000 0.884 24 L CB -0.303 41.785 42.059 0.047 0.000 1.065 24 L HN 0.220 nan 8.230 nan 0.000 0.457 25 E N 1.790 121.985 120.200 -0.007 0.000 2.209 25 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 25 E C 2.076 178.668 176.600 -0.014 0.000 0.993 25 E CA 1.385 57.777 56.400 -0.014 0.000 0.819 25 E CB 0.161 29.848 29.700 -0.021 0.000 0.745 25 E HN 0.503 nan 8.360 nan 0.000 0.477 26 K N 0.005 120.397 120.400 -0.014 0.000 2.283 26 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 26 K C 0.290 176.877 176.600 -0.020 0.000 1.048 26 K CA 0.515 56.792 56.287 -0.016 0.000 0.948 26 K CB -0.173 32.317 32.500 -0.016 0.000 0.742 26 K HN 0.105 nan 8.250 nan 0.000 0.458 27 L N 2.972 124.183 121.223 -0.019 0.000 2.319 27 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 27 L C 0.113 176.963 176.870 -0.033 0.000 1.099 27 L CA -0.513 54.310 54.840 -0.029 0.000 0.828 27 L CB 0.982 43.033 42.059 -0.013 0.000 1.150 27 L HN 0.182 nan 8.230 nan 0.000 0.442 28 E N 3.037 123.200 120.200 -0.061 0.000 2.415 28 E HA -0.042 4.308 4.350 -0.000 0.000 0.262 28 E C 0.090 176.643 176.600 -0.078 0.000 1.038 28 E CA 0.012 56.372 56.400 -0.067 0.000 0.921 28 E CB 0.241 29.887 29.700 -0.089 0.000 0.950 28 E HN 0.515 nan 8.360 nan 0.000 0.438 29 N N 0.004 118.689 118.700 -0.026 0.000 2.741 29 N HA -0.164 4.576 4.740 -0.000 0.000 0.250 29 N C -1.522 174.071 175.510 0.139 0.000 1.115 29 N CA 0.657 53.727 53.050 0.033 0.000 0.724 29 N CB -1.095 37.394 38.487 0.003 0.000 1.090 29 N HN 0.120 nan 8.380 nan 0.000 0.558 30 V N -0.204 119.760 119.914 0.084 0.000 2.588 30 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 30 V C 0.002 176.112 176.094 0.027 0.000 1.042 30 V CA -0.669 61.678 62.300 0.079 0.000 0.877 30 V CB 2.611 34.483 31.823 0.081 0.000 0.996 30 V HN 0.131 nan 8.190 nan 0.000 0.425 31 E N 3.034 123.240 120.200 0.011 0.000 2.256 31 E HA 0.757 5.107 4.350 -0.000 0.000 0.268 31 E C -1.764 174.821 176.600 -0.024 0.000 0.877 31 E CA -0.351 56.043 56.400 -0.010 0.000 0.757 31 E CB 2.160 31.852 29.700 -0.012 0.000 1.183 31 E HN 0.418 nan 8.360 nan 0.000 0.418 32 V N 3.086 122.977 119.914 -0.038 0.000 2.760 32 V HA 0.718 4.838 4.120 -0.000 0.000 0.309 32 V C 0.550 176.587 176.094 -0.096 0.000 1.077 32 V CA -0.623 61.642 62.300 -0.059 0.000 0.910 32 V CB 2.024 33.822 31.823 -0.041 0.000 1.008 32 V HN 0.790 nan 8.190 nan 0.000 0.424 33 G N 2.074 110.802 108.800 -0.121 0.000 2.527 33 G HA2 0.460 4.420 3.960 -0.000 0.000 0.248 33 G HA3 0.460 4.420 3.960 -0.000 0.000 0.248 33 G C -0.264 174.484 174.900 -0.253 0.000 1.231 33 G CA -0.244 44.760 45.100 -0.159 0.000 0.838 33 G HN 0.735 nan 8.290 nan 0.000 0.570 34 E N -0.403 119.602 120.200 -0.325 0.000 2.418 34 E HA 0.220 4.569 4.350 -0.000 0.000 0.261 34 E C -0.140 176.032 176.600 -0.715 0.000 1.070 34 E CA 0.481 56.520 56.400 -0.602 0.000 0.931 34 E CB 0.148 29.454 29.700 -0.658 0.000 0.954 34 E HN 0.598 nan 8.360 nan 0.000 0.439 35 Y N -1.521 118.256 120.300 -0.872 0.000 4.543 35 Y HA -0.341 4.209 4.550 -0.000 0.000 0.303 35 Y C 0.658 176.335 175.900 -0.371 0.000 1.054 35 Y CA 0.875 58.401 58.100 -0.956 0.000 1.902 35 Y CB -1.585 36.308 38.460 -0.946 0.000 1.052 35 Y HN 0.323 nan 8.280 nan 0.000 0.448 36 S N 1.318 116.916 115.700 -0.170 0.000 2.546 36 S HA 0.299 4.769 4.470 -0.000 0.000 0.290 36 S C -0.402 174.326 174.600 0.214 0.000 1.290 36 S CA 0.254 58.474 58.200 0.034 0.000 1.069 36 S CB 0.139 63.291 63.200 -0.081 0.000 0.846 36 S HN 0.351 nan 8.310 nan 0.000 0.495 37 Y N 1.356 121.734 120.300 0.131 0.000 2.576 37 Y HA 0.737 5.287 4.550 -0.000 0.000 0.346 37 Y C -1.300 174.636 175.900 0.061 0.000 1.018 37 Y CA -1.697 56.514 58.100 0.186 0.000 1.050 37 Y CB 0.920 39.540 38.460 0.267 0.000 1.280 37 Y HN 0.535 nan 8.280 nan 0.000 0.474 38 Y N 2.336 122.539 120.300 -0.163 0.000 2.364 38 Y HA 0.443 4.993 4.550 -0.000 0.000 0.340 38 Y C -1.261 174.652 175.900 0.021 0.000 0.975 38 Y CA -1.632 56.292 58.100 -0.293 0.000 1.089 38 Y CB 1.615 39.863 38.460 -0.353 0.000 1.192 38 Y HN 0.829 nan 8.280 nan 0.000 0.454 39 D N 3.970 124.056 120.400 -0.524 0.000 2.456 39 D HA 0.133 4.773 4.640 -0.000 0.000 0.219 39 D C -0.535 175.326 176.300 -0.732 0.000 1.126 39 D CA 0.212 54.011 54.000 -0.336 0.000 0.890 39 D CB 0.782 41.545 40.800 -0.061 0.000 1.025 39 D HN 0.500 nan 8.370 nan 0.000 0.511 40 S N 3.257 118.613 115.700 -0.573 0.000 2.549 40 S HA -0.012 4.458 4.470 -0.000 0.000 0.286 40 S C 1.339 175.841 174.600 -0.163 0.000 1.314 40 S CA -0.119 57.850 58.200 -0.385 0.000 1.062 40 S CB 0.840 64.041 63.200 0.001 0.000 0.865 40 S HN 0.529 nan 8.310 nan 0.000 0.498 41 K N 3.447 123.820 120.400 -0.046 0.000 2.007 41 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 41 K C 0.681 177.298 176.600 0.028 0.000 1.047 41 K CA 1.259 57.554 56.287 0.013 0.000 0.937 41 K CB 0.031 32.575 32.500 0.074 0.000 0.718 41 K HN 0.616 nan 8.250 nan 0.000 0.438 42 N N -1.578 117.156 118.700 0.057 0.000 2.241 42 N HA 0.156 4.896 4.740 -0.000 0.000 0.238 42 N C -0.062 175.481 175.510 0.054 0.000 1.244 42 N CA 0.724 53.802 53.050 0.048 0.000 0.880 42 N CB 1.838 40.355 38.487 0.050 0.000 1.179 42 N HN 0.427 nan 8.380 nan 0.000 0.513 43 G N 1.412 110.255 108.800 0.071 0.000 2.194 43 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 43 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 43 G C 0.029 175.017 174.900 0.146 0.000 0.987 43 G CA 0.107 45.259 45.100 0.086 0.000 0.635 43 G HN 0.424 nan 8.290 nan 0.000 0.520 44 E N 2.127 122.425 120.200 0.163 0.000 2.415 44 E HA 0.373 4.723 4.350 -0.000 0.000 0.262 44 E C 0.490 177.254 176.600 0.273 0.000 1.038 44 E CA 0.674 57.182 56.400 0.180 0.000 0.921 44 E CB 0.320 30.112 29.700 0.153 0.000 0.950 44 E HN 0.682 nan 8.360 nan 0.000 0.438 45 T N 0.403 115.078 114.554 0.202 0.000 2.913 45 T HA 0.217 4.567 4.350 -0.000 0.000 0.287 45 T C 0.704 175.485 174.700 0.134 0.000 1.008 45 T CA -0.777 61.451 62.100 0.213 0.000 1.067 45 T CB 0.501 69.443 68.868 0.124 0.000 0.996 45 T HN 0.444 nan 8.240 nan 0.000 0.513 46 F N 2.006 121.915 119.950 -0.068 0.000 2.269 46 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 46 F C 2.180 177.829 175.800 -0.252 0.000 1.082 46 F CA 1.574 59.353 58.000 -0.369 0.000 1.360 46 F CB -0.448 38.302 39.000 -0.417 0.000 1.041 46 F HN 0.807 nan 8.300 nan 0.000 0.512 47 D N -0.226 120.072 120.400 -0.171 0.000 2.190 47 D HA -0.243 4.397 4.640 -0.000 0.000 0.200 47 D C 1.484 177.612 176.300 -0.287 0.000 0.992 47 D CA 1.064 54.931 54.000 -0.222 0.000 0.854 47 D CB -0.557 40.187 40.800 -0.094 0.000 0.936 47 D HN 0.246 nan 8.370 nan 0.000 0.462 48 K N 0.003 120.259 120.400 -0.239 0.000 2.362 48 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 48 K C 1.869 178.286 176.600 -0.306 0.000 1.046 48 K CA 0.581 56.744 56.287 -0.207 0.000 0.952 48 K CB -0.037 32.401 32.500 -0.102 0.000 0.753 48 K HN 0.338 nan 8.250 nan 0.000 0.466 49 Q N -0.127 119.360 119.800 -0.521 0.000 2.319 49 Q HA 0.220 4.560 4.340 -0.000 0.000 0.202 49 Q C 0.470 176.105 176.000 -0.609 0.000 0.896 49 Q CA 0.112 55.564 55.803 -0.585 0.000 0.942 49 Q CB 0.606 28.838 28.738 -0.843 0.000 1.083 49 Q HN 0.285 nan 8.270 nan 0.000 0.510 50 I N 2.082 122.302 120.570 -0.583 0.000 2.307 50 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 50 I C -0.424 175.468 176.117 -0.375 0.000 1.021 50 I CA -0.279 60.753 61.300 -0.448 0.000 1.224 50 I CB 0.732 38.509 38.000 -0.372 0.000 1.376 50 I HN -0.164 nan 8.210 nan 0.000 0.470 51 L N 6.960 127.933 121.223 -0.416 0.000 2.334 51 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 51 L C -0.407 176.130 176.870 -0.554 0.000 1.014 51 L CA -0.875 53.577 54.840 -0.647 0.000 0.815 51 L CB 1.029 42.538 42.059 -0.917 0.000 1.268 51 L HN 0.625 nan 8.230 nan 0.000 0.428 52 Y N 0.217 120.338 120.300 -0.298 0.000 3.689 52 Y HA -0.288 4.262 4.550 -0.000 0.000 0.221 52 Y C 0.488 175.928 175.900 -0.767 0.000 1.247 52 Y CA 0.168 57.924 58.100 -0.573 0.000 1.671 52 Y CB -2.035 36.264 38.460 -0.269 0.000 1.521 52 Y HN 0.627 nan 8.280 nan 0.000 0.632 53 H N 0.666 119.338 119.070 -0.663 0.000 2.685 53 H HA 0.384 4.940 4.556 -0.000 0.000 0.286 53 H C -0.879 174.213 175.328 -0.393 0.000 1.102 53 H CA -0.822 54.967 56.048 -0.431 0.000 1.254 53 H CB 0.370 29.988 29.762 -0.239 0.000 1.397 53 H HN 0.136 nan 8.280 nan 0.000 0.473 54 Y N 5.404 125.735 120.300 0.051 0.000 2.341 54 Y HA 0.224 4.774 4.550 -0.000 0.000 0.338 54 Y C -1.729 174.110 175.900 -0.101 0.000 0.965 54 Y CA -3.159 54.911 58.100 -0.050 0.000 1.108 54 Y CB 1.251 39.711 38.460 0.001 0.000 1.180 54 Y HN 0.616 nan 8.280 nan 0.000 0.458 55 P HA -0.236 nan 4.420 nan 0.000 0.217 55 P C 1.796 179.104 177.300 0.013 0.000 1.151 55 P CA 1.326 64.400 63.100 -0.045 0.000 0.849 55 P CB 0.356 32.029 31.700 -0.046 0.000 0.787 56 I N -1.107 119.489 120.570 0.042 0.000 2.335 56 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 56 I C 1.781 177.928 176.117 0.049 0.000 1.129 56 I CA 1.468 62.788 61.300 0.033 0.000 1.402 56 I CB -0.775 37.233 38.000 0.013 0.000 1.069 56 I HN -0.128 nan 8.210 nan 0.000 0.424 57 L N 0.036 121.311 121.223 0.088 0.000 2.478 57 L HA -0.029 4.311 4.340 -0.000 0.000 0.223 57 L C 1.379 178.288 176.870 0.066 0.000 1.140 57 L CA 0.818 55.709 54.840 0.085 0.000 0.842 57 L CB -0.681 41.452 42.059 0.123 0.000 0.953 57 L HN 0.435 nan 8.230 nan 0.000 0.452 58 N N 1.010 119.745 118.700 0.058 0.000 2.713 58 N HA -0.166 4.574 4.740 -0.000 0.000 0.251 58 N C -0.445 175.107 175.510 0.069 0.000 1.117 58 N CA 0.719 53.797 53.050 0.047 0.000 0.770 58 N CB -0.535 37.970 38.487 0.030 0.000 1.137 58 N HN 0.534 nan 8.380 nan 0.000 0.566 59 D N 0.732 121.195 120.400 0.104 0.000 2.382 59 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 59 D C 0.092 176.498 176.300 0.177 0.000 1.120 59 D CA 0.450 54.510 54.000 0.100 0.000 0.890 59 D CB 0.875 41.713 40.800 0.063 0.000 1.201 59 D HN 0.019 nan 8.370 nan 0.000 0.433 60 K N 1.259 121.709 120.400 0.083 0.000 2.156 60 K HA 0.498 4.818 4.320 -0.000 0.000 0.254 60 K C -0.610 175.974 176.600 -0.026 0.000 0.950 60 K CA -1.156 55.180 56.287 0.082 0.000 0.849 60 K CB 2.023 34.548 32.500 0.043 0.000 1.100 60 K HN 0.412 nan 8.250 nan 0.000 0.434 61 L N 1.518 122.719 121.223 -0.036 0.000 2.313 61 L HA 0.453 4.793 4.340 -0.000 0.000 0.283 61 L C -0.702 176.147 176.870 -0.036 0.000 1.013 61 L CA -0.116 54.664 54.840 -0.100 0.000 0.816 61 L CB 1.144 43.091 42.059 -0.187 0.000 1.236 61 L HN 0.609 nan 8.230 nan 0.000 0.419 62 K N 5.684 126.057 120.400 -0.046 0.000 2.397 62 K HA 0.702 5.022 4.320 -0.000 0.000 0.253 62 K C -1.703 174.864 176.600 -0.056 0.000 0.932 62 K CA -0.561 55.701 56.287 -0.041 0.000 0.795 62 K CB 1.393 33.869 32.500 -0.039 0.000 1.159 62 K HN 0.719 nan 8.250 nan 0.000 0.424 63 I N 2.964 123.499 120.570 -0.058 0.000 2.498 63 I HA 0.340 4.510 4.170 -0.000 0.000 0.290 63 I C 0.698 176.751 176.117 -0.108 0.000 1.032 63 I CA -0.993 60.260 61.300 -0.078 0.000 1.073 63 I CB 2.097 40.065 38.000 -0.055 0.000 1.251 63 I HN 0.815 nan 8.210 nan 0.000 0.426 64 G N 4.724 113.432 108.800 -0.153 0.000 2.516 64 G HA2 0.353 4.313 3.960 -0.000 0.000 0.276 64 G HA3 0.353 4.313 3.960 -0.000 0.000 0.276 64 G C -0.336 174.452 174.900 -0.186 0.000 1.390 64 G CA -0.545 44.436 45.100 -0.198 0.000 1.050 64 G HN 0.546 nan 8.290 nan 0.000 0.519 65 K N -1.371 118.908 120.400 -0.202 0.000 2.087 65 K HA 0.419 4.739 4.320 -0.000 0.000 0.255 65 K C -0.607 175.962 176.600 -0.051 0.000 0.988 65 K CA -0.577 55.605 56.287 -0.176 0.000 0.915 65 K CB 0.915 33.368 32.500 -0.079 0.000 1.043 65 K HN 0.277 nan 8.250 nan 0.000 0.457 66 F N -1.022 118.963 119.950 0.058 0.000 3.093 66 F HA -0.280 4.247 4.527 -0.000 0.000 0.287 66 F C 0.040 175.901 175.800 0.101 0.000 0.882 66 F CA -0.146 57.944 58.000 0.150 0.000 1.063 66 F CB -2.278 36.862 39.000 0.234 0.000 1.097 66 F HN 0.390 nan 8.300 nan 0.000 0.604 67 C N 0.351 119.726 119.300 0.125 0.000 2.459 67 C HA 0.609 5.069 4.460 -0.000 0.000 0.374 67 C C 1.005 176.046 174.990 0.084 0.000 1.241 67 C CA -0.412 58.647 59.018 0.069 0.000 2.352 67 C CB 1.364 29.076 27.740 -0.046 0.000 2.490 67 C HN 0.441 nan 8.230 nan 0.000 0.583 68 S N 2.147 117.875 115.700 0.046 0.000 2.594 68 S HA 0.532 5.002 4.470 -0.000 0.000 0.322 68 S C -0.602 173.915 174.600 -0.138 0.000 1.085 68 S CA -0.196 57.903 58.200 -0.168 0.000 1.116 68 S CB 0.220 63.463 63.200 0.073 0.000 0.979 68 S HN 0.510 nan 8.310 nan 0.000 0.465 69 I N 2.922 123.241 120.570 -0.419 0.000 2.355 69 I HA 0.409 4.579 4.170 -0.000 0.000 0.288 69 I C 1.034 177.102 176.117 -0.081 0.000 0.999 69 I CA -0.646 60.556 61.300 -0.162 0.000 1.163 69 I CB 1.329 39.178 38.000 -0.251 0.000 1.316 69 I HN 0.647 nan 8.210 nan 0.000 0.454 70 G N 7.068 115.908 108.800 0.067 0.000 2.634 70 G HA2 0.351 4.311 3.960 -0.000 0.000 0.255 70 G HA3 0.351 4.311 3.960 -0.000 0.000 0.255 70 G C -2.573 172.377 174.900 0.084 0.000 1.205 70 G CA -1.011 44.135 45.100 0.076 0.000 0.884 70 G HN 0.331 nan 8.290 nan 0.000 0.549 71 P HA 0.136 nan 4.420 nan 0.000 0.268 71 P C 0.899 178.303 177.300 0.174 0.000 1.205 71 P CA 1.209 64.302 63.100 -0.011 0.000 0.771 71 P CB 1.028 32.705 31.700 -0.039 0.000 0.858 72 G N 1.408 110.401 108.800 0.321 0.000 2.184 72 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 72 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 72 G C 0.158 175.173 174.900 0.192 0.000 0.975 72 G CA 0.055 45.293 45.100 0.230 0.000 0.642 72 G HN 0.544 nan 8.290 nan 0.000 0.536 73 V N 2.292 122.365 119.914 0.266 0.000 2.644 73 V HA 0.387 4.507 4.120 -0.000 0.000 0.305 73 V C 1.179 177.333 176.094 0.099 0.000 1.053 73 V CA 1.256 63.666 62.300 0.184 0.000 1.186 73 V CB 0.661 32.624 31.823 0.234 0.000 0.895 73 V HN 0.910 nan 8.190 nan 0.000 0.490 74 T N 3.596 118.156 114.554 0.010 0.000 2.863 74 T HA 0.771 5.121 4.350 -0.000 0.000 0.285 74 T C -0.749 173.896 174.700 -0.092 0.000 1.009 74 T CA -0.710 61.336 62.100 -0.090 0.000 0.989 74 T CB 1.637 70.448 68.868 -0.096 0.000 1.004 74 T HN 0.319 nan 8.240 nan 0.000 0.455 75 I N 3.312 123.780 120.570 -0.171 0.000 2.355 75 I HA 0.340 4.510 4.170 -0.000 0.000 0.288 75 I C -0.542 175.470 176.117 -0.175 0.000 0.999 75 I CA -1.124 60.087 61.300 -0.149 0.000 1.163 75 I CB 1.404 39.311 38.000 -0.155 0.000 1.316 75 I HN 0.494 nan 8.210 nan 0.000 0.454 76 I N 6.988 127.495 120.570 -0.105 0.000 2.297 76 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 76 I C 0.331 176.415 176.117 -0.055 0.000 1.033 76 I CA -0.346 60.929 61.300 -0.042 0.000 1.253 76 I CB 0.754 38.781 38.000 0.045 0.000 1.396 76 I HN 0.489 nan 8.210 nan 0.000 0.476 77 M N 4.592 124.143 119.600 -0.081 0.000 2.336 77 M HA 0.289 4.769 4.480 -0.000 0.000 0.256 77 M C 1.350 177.645 176.300 -0.009 0.000 1.176 77 M CA -0.279 54.952 55.300 -0.116 0.000 0.948 77 M CB 0.146 32.585 32.600 -0.268 0.000 1.393 77 M HN 0.357 nan 8.290 nan 0.000 0.528 78 N N 0.369 119.063 118.700 -0.010 0.000 2.521 78 N HA -0.011 4.729 4.740 -0.000 0.000 0.188 78 N C 1.270 176.799 175.510 0.032 0.000 1.146 78 N CA 0.480 53.540 53.050 0.016 0.000 0.893 78 N CB 0.033 38.536 38.487 0.027 0.000 0.975 78 N HN 0.800 nan 8.380 nan 0.000 0.451 79 G N 0.221 109.036 108.800 0.026 0.000 2.679 79 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.212 79 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.212 79 G C 1.266 176.195 174.900 0.048 0.000 1.137 79 G CA 0.493 45.665 45.100 0.120 0.000 0.787 79 G HN 0.304 nan 8.290 nan 0.000 0.534 80 A N 0.265 122.954 122.820 -0.219 0.000 2.308 80 A HA 0.271 4.591 4.320 -0.000 0.000 0.217 80 A C 0.674 178.200 177.584 -0.097 0.000 1.216 80 A CA -0.445 51.345 52.037 -0.411 0.000 0.864 80 A CB 0.000 18.388 19.000 -1.020 0.000 0.902 80 A HN 0.236 nan 8.150 nan 0.000 0.499 81 N N 1.692 120.375 118.700 -0.027 0.000 2.483 81 N HA 0.083 4.823 4.740 -0.000 0.000 0.264 81 N C -0.399 175.160 175.510 0.082 0.000 1.197 81 N CA 0.496 53.572 53.050 0.044 0.000 0.927 81 N CB 0.103 38.605 38.487 0.026 0.000 1.065 81 N HN 0.451 nan 8.380 nan 0.000 0.461 82 H N 0.775 119.812 119.070 -0.054 0.000 2.482 82 H HA 0.190 4.746 4.556 -0.000 0.000 0.344 82 H C 0.451 175.768 175.328 -0.018 0.000 1.151 82 H CA -0.647 55.376 56.048 -0.041 0.000 1.300 82 H CB 1.772 31.508 29.762 -0.043 0.000 1.494 82 H HN 0.302 nan 8.280 nan 0.000 0.542 83 R N 2.336 122.880 120.500 0.073 0.000 2.537 83 R HA 0.017 4.357 4.340 -0.000 0.000 0.280 83 R C 0.613 176.963 176.300 0.083 0.000 1.058 83 R CA 0.212 56.348 56.100 0.060 0.000 1.057 83 R CB 0.326 30.652 30.300 0.044 0.000 0.973 83 R HN 0.716 nan 8.270 nan 0.000 0.438 84 M N 2.366 122.001 119.600 0.058 0.000 2.821 84 M HA 0.169 4.649 4.480 -0.000 0.000 0.432 84 M C -0.270 176.051 176.300 0.034 0.000 1.291 84 M CA -0.430 54.899 55.300 0.050 0.000 0.838 84 M CB 0.871 33.495 32.600 0.040 0.000 1.505 84 M HN 0.476 nan 8.290 nan 0.000 0.523 85 D N 0.794 121.213 120.400 0.032 0.000 2.363 85 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 85 D C 0.851 177.164 176.300 0.022 0.000 0.994 85 D CA 1.049 55.062 54.000 0.022 0.000 0.890 85 D CB 0.450 41.261 40.800 0.018 0.000 0.906 85 D HN 0.521 nan 8.370 nan 0.000 0.530 86 G N 0.148 108.968 108.800 0.034 0.000 3.198 86 G HA2 0.244 4.204 3.960 -0.000 0.000 0.166 86 G HA3 0.244 4.204 3.960 -0.000 0.000 0.166 86 G C -1.057 173.877 174.900 0.057 0.000 1.134 86 G CA -0.153 44.968 45.100 0.035 0.000 0.941 86 G HN 0.159 nan 8.290 nan 0.000 0.639 87 S N 0.256 116.007 115.700 0.084 0.000 2.549 87 S HA 0.307 4.777 4.470 -0.000 0.000 0.286 87 S C 1.692 176.377 174.600 0.141 0.000 1.314 87 S CA 0.835 59.109 58.200 0.124 0.000 1.062 87 S CB 0.707 64.033 63.200 0.210 0.000 0.865 87 S HN 1.038 nan 8.310 nan 0.000 0.498 88 T N 2.829 117.460 114.554 0.128 0.000 3.129 88 T HA 0.076 4.426 4.350 -0.000 0.000 0.251 88 T C 0.449 175.291 174.700 0.236 0.000 1.117 88 T CA -0.016 62.185 62.100 0.167 0.000 1.034 88 T CB -0.463 68.455 68.868 0.083 0.000 0.968 88 T HN 0.653 nan 8.240 nan 0.000 0.526 89 Y N 4.438 124.733 120.300 -0.008 0.000 2.465 89 Y HA 0.297 4.847 4.550 -0.000 0.000 0.331 89 Y C -2.144 173.643 175.900 -0.190 0.000 1.102 89 Y CA -2.615 55.378 58.100 -0.178 0.000 1.358 89 Y CB 1.010 39.130 38.460 -0.567 0.000 1.213 89 Y HN 0.047 nan 8.280 nan 0.000 0.525 90 P HA 0.066 nan 4.420 nan 0.000 0.225 90 P C 0.137 177.329 177.300 -0.181 0.000 1.830 90 P CA 0.161 63.072 63.100 -0.316 0.000 1.051 90 P CB -0.534 30.932 31.700 -0.390 0.000 1.929 91 F N 2.035 122.008 119.950 0.039 0.000 2.087 91 F HA -0.308 4.219 4.527 -0.000 0.000 0.299 91 F C 2.490 178.559 175.800 0.448 0.000 1.100 91 F CA 2.036 60.194 58.000 0.263 0.000 1.226 91 F CB -1.139 37.749 39.000 -0.187 0.000 0.983 91 F HN 0.242 nan 8.300 nan 0.000 0.479 92 N N 1.546 120.496 118.700 0.417 0.000 2.192 92 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 92 N C 1.670 177.270 175.510 0.150 0.000 1.013 92 N CA 1.730 54.960 53.050 0.300 0.000 0.863 92 N CB -1.046 37.540 38.487 0.165 0.000 0.990 92 N HN 0.378 nan 8.380 nan 0.000 0.430 93 L N -0.903 120.289 121.223 -0.051 0.000 2.187 93 L HA -0.080 4.260 4.340 -0.000 0.000 0.213 93 L C 1.458 178.104 176.870 -0.372 0.000 1.100 93 L CA 1.182 55.814 54.840 -0.347 0.000 0.765 93 L CB -0.492 41.142 42.059 -0.708 0.000 0.904 93 L HN 0.042 nan 8.230 nan 0.000 0.437 94 F N -0.494 119.558 119.950 0.169 0.000 2.765 94 F HA 0.255 4.782 4.527 -0.000 0.000 0.302 94 F C 1.885 177.719 175.800 0.057 0.000 1.111 94 F CA 0.307 58.389 58.000 0.137 0.000 1.359 94 F CB -0.424 38.720 39.000 0.240 0.000 1.097 94 F HN 0.145 nan 8.300 nan 0.000 0.577 95 G N 1.090 110.017 108.800 0.213 0.000 2.614 95 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.303 95 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.303 95 G C 0.549 175.450 174.900 0.003 0.000 1.270 95 G CA 0.221 45.385 45.100 0.107 0.000 0.988 95 G HN 0.421 nan 8.290 nan 0.000 0.551 96 N N 0.700 119.367 118.700 -0.055 0.000 2.710 96 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 96 N C 1.518 176.944 175.510 -0.140 0.000 1.059 96 N CA 2.380 55.350 53.050 -0.134 0.000 0.720 96 N CB -1.280 37.059 38.487 -0.246 0.000 0.983 96 N HN 2.461 nan 8.380 nan 0.000 0.544 97 G N -1.465 107.328 108.800 -0.011 0.000 2.259 97 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 97 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 97 G C 0.454 175.519 174.900 0.274 0.000 1.001 97 G CA 0.278 45.425 45.100 0.079 0.000 0.627 97 G HN 0.316 nan 8.290 nan 0.000 0.501 98 W N 2.697 124.088 121.300 0.152 0.000 2.800 98 W HA 0.230 4.890 4.660 -0.000 0.000 0.249 98 W C 2.274 178.896 176.519 0.172 0.000 1.294 98 W CA 0.894 58.402 57.345 0.271 0.000 1.402 98 W CB -0.258 29.444 29.460 0.403 0.000 1.126 98 W HN 0.662 nan 8.180 nan 0.000 0.652 99 E N 1.891 122.257 120.200 0.278 0.000 2.267 99 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 99 E C 1.496 178.126 176.600 0.051 0.000 0.998 99 E CA 1.631 58.116 56.400 0.141 0.000 0.830 99 E CB -0.784 28.959 29.700 0.072 0.000 0.751 99 E HN 0.461 nan 8.360 nan 0.000 0.491 100 K N 0.409 120.785 120.400 -0.041 0.000 2.360 100 K HA -0.115 4.205 4.320 -0.000 0.000 0.201 100 K C 1.022 177.488 176.600 -0.223 0.000 1.046 100 K CA 1.159 57.342 56.287 -0.172 0.000 0.945 100 K CB -0.329 32.013 32.500 -0.263 0.000 0.750 100 K HN 0.174 nan 8.250 nan 0.000 0.464 101 H N 1.839 120.953 119.070 0.073 0.000 2.567 101 H HA 0.135 4.691 4.556 -0.000 0.000 0.294 101 H C 0.358 175.713 175.328 0.045 0.000 1.050 101 H CA -0.088 55.982 56.048 0.037 0.000 1.168 101 H CB -0.481 29.282 29.762 0.002 0.000 1.422 101 H HN 0.413 nan 8.280 nan 0.000 0.562 102 M N 1.272 120.930 119.600 0.096 0.000 2.248 102 M HA 0.255 4.735 4.480 -0.000 0.000 0.345 102 M C -2.380 173.946 176.300 0.043 0.000 1.243 102 M CA -1.463 53.870 55.300 0.055 0.000 1.090 102 M CB 0.237 32.846 32.600 0.016 0.000 1.683 102 M HN -0.179 nan 8.290 nan 0.000 0.450 103 P HA 0.235 nan 4.420 nan 0.000 0.275 103 P C -1.202 176.104 177.300 0.009 0.000 1.228 103 P CA -0.163 62.949 63.100 0.020 0.000 0.786 103 P CB 0.606 32.310 31.700 0.006 0.000 0.927 104 K N 1.445 121.852 120.400 0.012 0.000 2.202 104 K HA 0.188 4.508 4.320 -0.000 0.000 0.264 104 K C 1.646 178.250 176.600 0.007 0.000 1.010 104 K CA -0.566 55.726 56.287 0.007 0.000 0.940 104 K CB 0.425 32.930 32.500 0.009 0.000 0.983 104 K HN 0.370 nan 8.250 nan 0.000 0.475 105 L N 1.622 122.848 121.223 0.006 0.000 2.081 105 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 105 L C 1.741 178.618 176.870 0.012 0.000 1.080 105 L CA 1.528 56.373 54.840 0.010 0.000 0.754 105 L CB -0.527 41.538 42.059 0.010 0.000 0.893 105 L HN 0.797 nan 8.230 nan 0.000 0.433 106 D N -1.259 119.147 120.400 0.011 0.000 2.378 106 D HA -0.178 4.462 4.640 -0.000 0.000 0.227 106 D C 1.711 178.019 176.300 0.012 0.000 1.012 106 D CA 0.709 54.716 54.000 0.011 0.000 0.905 106 D CB -0.131 40.675 40.800 0.009 0.000 0.895 106 D HN 0.385 nan 8.370 nan 0.000 0.532 107 Q N -0.533 119.275 119.800 0.013 0.000 2.392 107 Q HA 0.278 4.618 4.340 -0.000 0.000 0.203 107 Q C 0.430 176.440 176.000 0.017 0.000 0.917 107 Q CA 0.170 55.982 55.803 0.016 0.000 0.939 107 Q CB 0.637 29.386 28.738 0.018 0.000 1.063 107 Q HN 0.314 nan 8.270 nan 0.000 0.516 108 L N 2.472 123.704 121.223 0.016 0.000 2.784 108 L HA 0.350 4.690 4.340 -0.000 0.000 0.241 108 L C -2.227 174.655 176.870 0.020 0.000 1.352 108 L CA -1.600 53.251 54.840 0.018 0.000 0.911 108 L CB 0.345 42.412 42.059 0.014 0.000 1.227 108 L HN -0.085 nan 8.230 nan 0.000 0.501 109 P HA 0.086 nan 4.420 nan 0.000 0.268 109 P C 0.025 177.335 177.300 0.017 0.000 1.204 109 P CA -0.018 63.092 63.100 0.017 0.000 0.768 109 P CB 1.099 32.807 31.700 0.013 0.000 0.842 110 I N -0.548 120.033 120.570 0.017 0.000 2.764 110 I HA 0.218 4.388 4.170 -0.000 0.000 0.294 110 I C 0.936 177.058 176.117 0.008 0.000 1.045 110 I CA -0.544 60.766 61.300 0.016 0.000 1.340 110 I CB 0.833 38.846 38.000 0.021 0.000 1.436 110 I HN 0.188 nan 8.210 nan 0.000 0.567 111 K N 3.081 123.482 120.400 0.002 0.000 2.486 111 K HA 0.316 4.636 4.320 -0.000 0.000 0.194 111 K C 0.610 177.205 176.600 -0.007 0.000 1.033 111 K CA 0.482 56.766 56.287 -0.004 0.000 1.004 111 K CB -0.101 32.394 32.500 -0.008 0.000 0.798 111 K HN 1.024 nan 8.250 nan 0.000 0.495 112 G N 1.061 109.858 108.800 -0.006 0.000 2.373 112 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.634 112 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.634 112 G C -1.658 173.232 174.900 -0.016 0.000 1.267 112 G CA -0.991 44.104 45.100 -0.008 0.000 1.008 112 G HN 0.043 nan 8.290 nan 0.000 0.497 113 D N 0.080 120.469 120.400 -0.018 0.000 2.354 113 D HA 0.579 5.219 4.640 -0.000 0.000 0.247 113 D C 0.387 176.657 176.300 -0.049 0.000 1.138 113 D CA 0.440 54.421 54.000 -0.031 0.000 0.958 113 D CB 1.066 41.855 40.800 -0.019 0.000 1.144 113 D HN 0.392 nan 8.370 nan 0.000 0.458 114 T N 1.206 115.716 114.554 -0.074 0.000 2.758 114 T HA 0.533 4.883 4.350 -0.000 0.000 0.285 114 T C 0.161 174.819 174.700 -0.070 0.000 0.981 114 T CA -0.439 61.614 62.100 -0.079 0.000 0.965 114 T CB 0.288 69.090 68.868 -0.110 0.000 0.927 114 T HN 0.136 nan 8.240 nan 0.000 0.448 115 I N 4.658 125.191 120.570 -0.061 0.000 2.439 115 I HA 0.443 4.613 4.170 -0.000 0.000 0.283 115 I C -0.518 175.554 176.117 -0.074 0.000 1.023 115 I CA -0.658 60.605 61.300 -0.062 0.000 1.100 115 I CB 1.446 39.416 38.000 -0.050 0.000 1.238 115 I HN 0.453 nan 8.210 nan 0.000 0.445 116 I N 5.073 125.592 120.570 -0.085 0.000 2.377 116 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 116 I C 1.085 177.117 176.117 -0.142 0.000 0.987 116 I CA -0.269 60.969 61.300 -0.103 0.000 1.185 116 I CB 1.707 39.654 38.000 -0.088 0.000 1.341 116 I HN 0.613 nan 8.210 nan 0.000 0.455 117 G N 5.534 114.224 108.800 -0.183 0.000 2.489 117 G HA2 0.157 4.117 3.960 -0.000 0.000 0.271 117 G HA3 0.157 4.117 3.960 -0.000 0.000 0.271 117 G C -0.077 174.592 174.900 -0.384 0.000 1.427 117 G CA -0.590 44.347 45.100 -0.272 0.000 1.057 117 G HN 0.632 nan 8.290 nan 0.000 0.532 118 N N 0.187 118.486 118.700 -0.668 0.000 2.509 118 N HA 0.215 4.955 4.740 -0.000 0.000 0.287 118 N C -0.393 174.627 175.510 -0.817 0.000 1.121 118 N CA -0.166 52.330 53.050 -0.923 0.000 0.977 118 N CB 1.496 38.815 38.487 -1.948 0.000 1.167 118 N HN 0.534 nan 8.380 nan 0.000 0.476 119 D N 0.034 120.181 120.400 -0.422 0.000 2.772 119 D HA -0.160 4.480 4.640 -0.000 0.000 0.233 119 D C -1.222 175.028 176.300 -0.084 0.000 1.143 119 D CA 0.517 54.450 54.000 -0.111 0.000 0.700 119 D CB -0.924 39.859 40.800 -0.029 0.000 1.076 119 D HN 0.155 nan 8.370 nan 0.000 0.430 120 V N 1.059 120.914 119.914 -0.098 0.000 2.439 120 V HA 0.419 4.539 4.120 -0.000 0.000 0.282 120 V C 0.260 176.422 176.094 0.112 0.000 1.039 120 V CA -0.674 61.597 62.300 -0.048 0.000 0.913 120 V CB 1.345 33.099 31.823 -0.116 0.000 0.983 120 V HN 0.324 nan 8.190 nan 0.000 0.460 121 W N 7.480 128.746 121.300 -0.056 0.000 2.329 121 W HA 0.616 5.276 4.660 -0.000 0.000 0.312 121 W C -1.068 175.422 176.519 -0.048 0.000 1.054 121 W CA -1.507 55.819 57.345 -0.033 0.000 1.245 121 W CB 0.842 30.309 29.460 0.012 0.000 1.255 121 W HN 0.277 nan 8.180 nan 0.000 0.436 122 I N 7.002 127.581 120.570 0.015 0.000 2.330 122 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 122 I C 1.177 177.156 176.117 -0.230 0.000 1.001 122 I CA -0.610 60.586 61.300 -0.173 0.000 1.193 122 I CB 0.264 38.228 38.000 -0.059 0.000 1.345 122 I HN 0.609 nan 8.210 nan 0.000 0.461 123 G N 5.129 113.666 108.800 -0.438 0.000 2.667 123 G HA2 0.075 4.035 3.960 -0.000 0.000 0.250 123 G HA3 0.075 4.035 3.960 -0.000 0.000 0.250 123 G C 0.122 174.981 174.900 -0.068 0.000 1.212 123 G CA -0.539 44.384 45.100 -0.296 0.000 0.874 123 G HN 0.686 nan 8.290 nan 0.000 0.561 124 K N 0.182 120.585 120.400 0.004 0.000 2.530 124 K HA -0.045 4.275 4.320 -0.000 0.000 0.280 124 K C -0.008 176.605 176.600 0.020 0.000 1.004 124 K CA 0.698 57.008 56.287 0.039 0.000 1.071 124 K CB 0.112 32.639 32.500 0.046 0.000 0.876 124 K HN 0.530 nan 8.250 nan 0.000 0.487 125 D N 0.744 121.175 120.400 0.051 0.000 3.059 125 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 125 D C -0.361 175.948 176.300 0.014 0.000 1.169 125 D CA 0.770 54.794 54.000 0.039 0.000 0.902 125 D CB -1.260 39.557 40.800 0.027 0.000 1.116 125 D HN 0.254 nan 8.370 nan 0.000 0.417 126 V N 0.664 120.580 119.914 0.002 0.000 2.763 126 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 126 V C 1.001 177.091 176.094 -0.007 0.000 1.059 126 V CA -0.010 62.277 62.300 -0.021 0.000 1.138 126 V CB 1.642 33.436 31.823 -0.049 0.000 0.940 126 V HN -0.037 nan 8.190 nan 0.000 0.489 127 V N 6.095 125.998 119.914 -0.018 0.000 2.398 127 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 127 V C -0.072 176.006 176.094 -0.027 0.000 1.026 127 V CA -0.598 61.691 62.300 -0.019 0.000 0.868 127 V CB 1.612 33.427 31.823 -0.013 0.000 0.982 127 V HN 0.548 nan 8.190 nan 0.000 0.443 128 I N 5.927 126.477 120.570 -0.032 0.000 2.307 128 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 128 I C 0.264 176.357 176.117 -0.040 0.000 1.021 128 I CA -0.354 60.923 61.300 -0.039 0.000 1.224 128 I CB 1.259 39.233 38.000 -0.043 0.000 1.376 128 I HN 0.466 nan 8.210 nan 0.000 0.470 129 M N 7.688 127.268 119.600 -0.033 0.000 2.163 129 M HA 0.358 4.838 4.480 -0.000 0.000 0.305 129 M C -2.127 174.153 176.300 -0.033 0.000 1.166 129 M CA -2.199 53.086 55.300 -0.024 0.000 1.132 129 M CB -0.288 32.300 32.600 -0.019 0.000 1.413 129 M HN 0.120 nan 8.290 nan 0.000 0.478 130 P HA 0.187 nan 4.420 nan 0.000 0.268 130 P C 0.587 177.867 177.300 -0.035 0.000 1.205 130 P CA 0.750 63.828 63.100 -0.035 0.000 0.771 130 P CB 0.393 32.080 31.700 -0.020 0.000 0.858 131 G N 0.687 109.461 108.800 -0.043 0.000 2.157 131 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.248 131 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.248 131 G C 0.077 174.957 174.900 -0.035 0.000 0.979 131 G CA -0.255 44.825 45.100 -0.034 0.000 0.650 131 G HN 0.531 nan 8.290 nan 0.000 0.529 132 V N 1.774 121.663 119.914 -0.042 0.000 2.583 132 V HA 0.513 4.633 4.120 -0.000 0.000 0.287 132 V C 0.156 176.222 176.094 -0.046 0.000 1.051 132 V CA -0.330 61.946 62.300 -0.041 0.000 1.010 132 V CB 1.609 33.405 31.823 -0.045 0.000 0.988 132 V HN 0.233 nan 8.190 nan 0.000 0.478 133 K N 5.907 126.282 120.400 -0.042 0.000 2.244 133 K HA 0.622 4.942 4.320 -0.000 0.000 0.260 133 K C -0.931 175.638 176.600 -0.052 0.000 0.951 133 K CA -0.325 55.935 56.287 -0.046 0.000 0.826 133 K CB 2.263 34.742 32.500 -0.035 0.000 1.108 133 K HN 0.475 nan 8.250 nan 0.000 0.433 134 I N 1.536 122.065 120.570 -0.068 0.000 2.418 134 I HA 0.244 4.413 4.170 -0.000 0.000 0.287 134 I C 0.808 176.864 176.117 -0.102 0.000 1.008 134 I CA -0.911 60.341 61.300 -0.080 0.000 1.104 134 I CB 2.009 39.956 38.000 -0.088 0.000 1.264 134 I HN 0.587 nan 8.210 nan 0.000 0.438 135 G N 4.181 112.925 108.800 -0.093 0.000 2.594 135 G HA2 0.092 4.052 3.960 -0.000 0.000 0.243 135 G HA3 0.092 4.052 3.960 -0.000 0.000 0.243 135 G C -0.201 174.579 174.900 -0.201 0.000 1.229 135 G CA -0.464 44.573 45.100 -0.104 0.000 0.843 135 G HN 0.587 nan 8.290 nan 0.000 0.578 136 D N -0.082 120.174 120.400 -0.240 0.000 2.571 136 D HA 0.239 4.879 4.640 -0.000 0.000 0.231 136 D C 1.474 177.354 176.300 -0.699 0.000 1.133 136 D CA 1.851 55.578 54.000 -0.455 0.000 0.862 136 D CB 0.766 41.360 40.800 -0.344 0.000 1.179 136 D HN 0.909 nan 8.370 nan 0.000 0.474 137 G N 0.916 109.256 108.800 -0.767 0.000 2.184 137 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.264 137 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.264 137 G C 0.554 175.155 174.900 -0.498 0.000 0.975 137 G CA 0.439 44.956 45.100 -0.972 0.000 0.642 137 G HN 0.883 nan 8.290 nan 0.000 0.536 138 A N -0.489 122.139 122.820 -0.319 0.000 2.406 138 A HA 0.699 5.019 4.320 -0.000 0.000 0.243 138 A C 0.356 177.898 177.584 -0.070 0.000 1.082 138 A CA 0.416 52.362 52.037 -0.152 0.000 0.786 138 A CB 0.389 19.312 19.000 -0.129 0.000 1.029 138 A HN 0.888 nan 8.150 nan 0.000 0.495 139 I N 1.156 121.688 120.570 -0.064 0.000 2.466 139 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 139 I C -1.016 174.979 176.117 -0.203 0.000 1.026 139 I CA -0.629 60.614 61.300 -0.095 0.000 1.078 139 I CB 2.120 40.106 38.000 -0.023 0.000 1.249 139 I HN 0.274 nan 8.210 nan 0.000 0.429 140 V N 5.667 125.401 119.914 -0.299 0.000 2.357 140 V HA 0.507 4.627 4.120 -0.000 0.000 0.284 140 V C 0.613 176.478 176.094 -0.381 0.000 1.018 140 V CA -0.718 61.421 62.300 -0.268 0.000 0.841 140 V CB 1.458 33.166 31.823 -0.193 0.000 0.991 140 V HN 0.842 nan 8.190 nan 0.000 0.437 141 A N 4.270 126.912 122.820 -0.296 0.000 2.483 141 A HA 0.617 4.937 4.320 -0.000 0.000 0.238 141 A C 0.972 178.416 177.584 -0.234 0.000 1.070 141 A CA 0.411 52.274 52.037 -0.290 0.000 0.770 141 A CB 0.145 19.039 19.000 -0.178 0.000 1.008 141 A HN 1.536 nan 8.150 nan 0.000 0.497 142 A N 2.537 125.227 122.820 -0.217 0.000 2.587 142 A HA 0.299 4.619 4.320 -0.000 0.000 0.233 142 A C 1.077 178.611 177.584 -0.084 0.000 1.049 142 A CA 0.672 52.634 52.037 -0.126 0.000 0.754 142 A CB -0.376 18.582 19.000 -0.070 0.000 0.977 142 A HN 1.379 nan 8.150 nan 0.000 0.509 143 N N -0.395 118.271 118.700 -0.057 0.000 2.863 143 N HA -0.155 4.585 4.740 -0.000 0.000 0.245 143 N C 0.011 175.494 175.510 -0.044 0.000 1.001 143 N CA 1.190 54.218 53.050 -0.038 0.000 0.901 143 N CB -1.650 36.820 38.487 -0.027 0.000 1.124 143 N HN 0.638 nan 8.380 nan 0.000 0.582 144 S N 0.488 116.150 115.700 -0.063 0.000 2.579 144 S HA 0.329 4.799 4.470 -0.000 0.000 0.275 144 S C 0.679 175.251 174.600 -0.046 0.000 1.345 144 S CA -0.259 57.904 58.200 -0.061 0.000 1.031 144 S CB 2.056 65.206 63.200 -0.083 0.000 0.892 144 S HN 0.133 nan 8.310 nan 0.000 0.529 145 V N 3.405 123.295 119.914 -0.039 0.000 2.349 145 V HA 0.267 4.386 4.120 -0.000 0.000 0.284 145 V C -0.446 175.627 176.094 -0.035 0.000 1.014 145 V CA -0.659 61.622 62.300 -0.032 0.000 0.826 145 V CB 1.373 33.182 31.823 -0.023 0.000 1.009 145 V HN 0.658 nan 8.190 nan 0.000 0.431 146 V N 6.352 126.243 119.914 -0.038 0.000 2.368 146 V HA 0.191 4.311 4.120 -0.000 0.000 0.266 146 V C 0.926 177.000 176.094 -0.034 0.000 1.045 146 V CA 0.199 62.475 62.300 -0.041 0.000 0.899 146 V CB 1.346 33.140 31.823 -0.049 0.000 1.006 146 V HN 0.790 nan 8.190 nan 0.000 0.470 147 V N 2.245 122.140 119.914 -0.030 0.000 3.523 147 V HA 0.354 4.474 4.120 -0.000 0.000 0.255 147 V C 0.592 176.671 176.094 -0.025 0.000 1.226 147 V CA 0.480 62.765 62.300 -0.026 0.000 1.092 147 V CB -0.249 31.561 31.823 -0.022 0.000 0.817 147 V HN 0.811 nan 8.190 nan 0.000 0.458 148 K N -0.187 120.197 120.400 -0.026 0.000 2.378 148 K HA 0.535 4.855 4.320 -0.000 0.000 0.244 148 K C -1.434 175.149 176.600 -0.028 0.000 1.039 148 K CA -0.840 55.433 56.287 -0.024 0.000 0.863 148 K CB 1.393 33.881 32.500 -0.019 0.000 1.326 148 K HN -0.005 nan 8.250 nan 0.000 0.460 149 D N 0.804 121.189 120.400 -0.024 0.000 2.382 149 D HA 0.222 4.862 4.640 -0.000 0.000 0.240 149 D C -0.215 176.068 176.300 -0.028 0.000 1.146 149 D CA 0.205 54.188 54.000 -0.027 0.000 0.897 149 D CB 0.564 41.352 40.800 -0.021 0.000 1.197 149 D HN 0.380 nan 8.370 nan 0.000 0.432 150 I N 1.114 121.663 120.570 -0.035 0.000 2.436 150 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 150 I C 0.380 176.480 176.117 -0.029 0.000 1.010 150 I CA -0.967 60.311 61.300 -0.035 0.000 1.098 150 I CB 1.775 39.744 38.000 -0.052 0.000 1.266 150 I HN 0.293 nan 8.210 nan 0.000 0.434 151 A N 7.676 130.490 122.820 -0.010 0.000 2.346 151 A HA 0.572 4.891 4.320 -0.000 0.000 0.252 151 A C -2.451 175.141 177.584 0.014 0.000 1.089 151 A CA -1.176 50.868 52.037 0.011 0.000 0.797 151 A CB -0.419 18.599 19.000 0.031 0.000 1.047 151 A HN 0.419 nan 8.150 nan 0.000 0.494 152 P HA 0.179 nan 4.420 nan 0.000 0.266 152 P C -0.723 176.682 177.300 0.174 0.000 1.195 152 P CA 0.682 63.822 63.100 0.066 0.000 0.768 152 P CB -0.132 31.685 31.700 0.195 0.000 0.838 153 Y N -1.502 118.836 120.300 0.065 0.000 3.825 153 Y HA -0.225 4.325 4.550 -0.000 0.000 0.221 153 Y C 0.542 176.435 175.900 -0.012 0.000 1.195 153 Y CA 0.233 58.373 58.100 0.067 0.000 1.699 153 Y CB -1.694 36.872 38.460 0.177 0.000 1.531 153 Y HN 0.333 nan 8.280 nan 0.000 0.640 154 M N 0.625 120.253 119.600 0.046 0.000 2.318 154 M HA 0.392 4.872 4.480 -0.000 0.000 0.347 154 M C 0.148 176.426 176.300 -0.036 0.000 1.175 154 M CA -0.578 54.724 55.300 0.004 0.000 1.075 154 M CB 1.166 33.764 32.600 -0.003 0.000 1.614 154 M HN 0.116 nan 8.290 nan 0.000 0.456 155 L N 2.309 123.504 121.223 -0.047 0.000 2.305 155 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 155 L C 0.168 176.999 176.870 -0.065 0.000 1.085 155 L CA -0.306 54.495 54.840 -0.065 0.000 0.813 155 L CB 1.021 43.043 42.059 -0.062 0.000 1.157 155 L HN 0.832 nan 8.230 nan 0.000 0.436 156 A N 2.249 125.017 122.820 -0.087 0.000 2.515 156 A HA 0.989 5.309 4.320 -0.000 0.000 0.296 156 A C -0.409 177.116 177.584 -0.097 0.000 1.094 156 A CA -0.122 51.868 52.037 -0.079 0.000 0.718 156 A CB 1.996 20.952 19.000 -0.073 0.000 1.307 156 A HN 0.748 nan 8.150 nan 0.000 0.408 157 G N -1.285 107.468 108.800 -0.078 0.000 2.547 157 G HA2 0.836 4.796 3.960 -0.000 0.000 0.291 157 G HA3 0.836 4.796 3.960 -0.000 0.000 0.291 157 G C -0.124 174.741 174.900 -0.059 0.000 1.471 157 G CA 0.478 45.530 45.100 -0.081 0.000 0.798 157 G HN 2.650 nan 8.290 nan 0.000 0.504 158 G N -0.253 108.514 108.800 -0.056 0.000 2.525 158 G HA2 0.387 4.347 3.960 -0.000 0.000 0.685 158 G HA3 0.387 4.347 3.960 -0.000 0.000 0.685 158 G C -1.126 173.751 174.900 -0.037 0.000 1.290 158 G CA 0.019 45.095 45.100 -0.041 0.000 0.915 158 G HN 1.879 nan 8.290 nan 0.000 0.548 159 N N 1.153 119.835 118.700 -0.029 0.000 2.577 159 N HA 0.571 5.310 4.740 -0.000 0.000 0.275 159 N C -1.922 173.575 175.510 -0.021 0.000 1.091 159 N CA -1.105 51.930 53.050 -0.025 0.000 0.843 159 N CB 1.394 39.868 38.487 -0.022 0.000 1.295 159 N HN 0.687 nan 8.380 nan 0.000 0.530 160 P HA 0.326 nan 4.420 nan 0.000 0.271 160 P C -0.494 176.789 177.300 -0.028 0.000 1.218 160 P CA -0.520 62.565 63.100 -0.024 0.000 0.780 160 P CB 0.858 32.546 31.700 -0.021 0.000 0.901 161 A N 3.250 126.050 122.820 -0.034 0.000 2.462 161 A HA 0.231 4.551 4.320 -0.000 0.000 0.243 161 A C 0.126 177.688 177.584 -0.036 0.000 1.076 161 A CA -0.064 51.949 52.037 -0.041 0.000 0.773 161 A CB -0.604 18.365 19.000 -0.051 0.000 1.010 161 A HN 0.736 nan 8.150 nan 0.000 0.493 162 N N 0.316 118.995 118.700 -0.036 0.000 2.262 162 N HA 0.359 5.099 4.740 -0.000 0.000 0.295 162 N C -1.323 174.167 175.510 -0.034 0.000 1.161 162 N CA -0.691 52.341 53.050 -0.030 0.000 0.767 162 N CB 1.583 40.056 38.487 -0.024 0.000 1.499 162 N HN 0.746 nan 8.380 nan 0.000 0.476 163 E N 1.036 121.220 120.200 -0.028 0.000 2.376 163 E HA 0.060 4.409 4.350 -0.000 0.000 0.266 163 E C 0.287 176.873 176.600 -0.024 0.000 1.009 163 E CA 0.268 56.652 56.400 -0.027 0.000 0.902 163 E CB 1.003 30.693 29.700 -0.017 0.000 0.972 163 E HN 0.475 nan 8.360 nan 0.000 0.439 164 I N 2.729 123.281 120.570 -0.029 0.000 2.685 164 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 164 I C 0.315 176.420 176.117 -0.019 0.000 1.102 164 I CA 0.606 61.890 61.300 -0.026 0.000 1.442 164 I CB 0.225 38.205 38.000 -0.034 0.000 1.194 164 I HN 0.457 nan 8.210 nan 0.000 0.448 165 K N -0.174 120.213 120.400 -0.022 0.000 2.597 165 K HA 0.384 4.704 4.320 -0.000 0.000 0.282 165 K C -1.263 175.325 176.600 -0.020 0.000 0.975 165 K CA -0.799 55.478 56.287 -0.017 0.000 0.867 165 K CB 0.955 33.444 32.500 -0.018 0.000 1.465 165 K HN -0.165 nan 8.250 nan 0.000 0.417 166 Q N 1.171 120.967 119.800 -0.007 0.000 2.332 166 Q HA 0.150 4.490 4.340 -0.000 0.000 0.263 166 Q C 0.393 176.355 176.000 -0.064 0.000 0.979 166 Q CA -0.042 55.760 55.803 -0.001 0.000 0.885 166 Q CB 0.981 29.740 28.738 0.035 0.000 1.218 166 Q HN 0.487 nan 8.270 nan 0.000 0.405 167 R N 1.399 121.808 120.500 -0.153 0.000 2.090 167 R HA -0.007 4.333 4.340 -0.000 0.000 0.228 167 R C -0.092 175.843 176.300 -0.609 0.000 1.110 167 R CA 0.980 56.797 56.100 -0.471 0.000 0.973 167 R CB 0.259 30.108 30.300 -0.753 0.000 0.869 167 R HN 0.365 nan 8.270 nan 0.000 0.440 168 F N -0.121 119.871 119.950 0.071 0.000 2.640 168 F HA 0.171 4.698 4.527 -0.000 0.000 0.324 168 F C -0.238 175.568 175.800 0.010 0.000 1.077 168 F CA -2.517 55.496 58.000 0.021 0.000 0.965 168 F CB 0.592 39.572 39.000 -0.034 0.000 1.351 168 F HN -0.045 nan 8.300 nan 0.000 0.487 169 D N -0.299 120.227 120.400 0.209 0.000 2.390 169 D HA 0.085 4.725 4.640 -0.000 0.000 0.236 169 D C 0.877 177.233 176.300 0.093 0.000 1.189 169 D CA -0.205 53.861 54.000 0.110 0.000 0.887 169 D CB 0.763 41.608 40.800 0.074 0.000 1.198 169 D HN 0.539 nan 8.370 nan 0.000 0.444 170 Q N 0.645 120.483 119.800 0.064 0.000 2.170 170 Q HA -0.200 4.140 4.340 -0.000 0.000 0.203 170 Q C 1.248 177.267 176.000 0.033 0.000 0.976 170 Q CA 2.103 57.939 55.803 0.054 0.000 0.858 170 Q CB -0.407 28.359 28.738 0.046 0.000 0.907 170 Q HN 0.763 nan 8.270 nan 0.000 0.433 171 D N -1.634 118.778 120.400 0.021 0.000 2.097 171 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 171 D C 1.474 177.759 176.300 -0.024 0.000 0.989 171 D CA 2.011 56.012 54.000 0.002 0.000 0.827 171 D CB -0.155 40.644 40.800 -0.002 0.000 0.966 171 D HN 0.310 nan 8.370 nan 0.000 0.456 172 T N 0.120 114.651 114.554 -0.038 0.000 2.684 172 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 172 T C 2.057 176.663 174.700 -0.157 0.000 1.036 172 T CA 1.262 63.294 62.100 -0.115 0.000 1.148 172 T CB -0.333 68.445 68.868 -0.150 0.000 0.863 172 T HN 0.216 nan 8.240 nan 0.000 0.436 173 I N 1.477 121.992 120.570 -0.091 0.000 2.179 173 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 173 I C 2.432 178.519 176.117 -0.049 0.000 1.088 173 I CA 1.043 62.261 61.300 -0.137 0.000 1.357 173 I CB -0.460 37.562 38.000 0.036 0.000 1.051 173 I HN 0.175 nan 8.210 nan 0.000 0.409 174 N N 0.763 119.463 118.700 -0.001 0.000 2.104 174 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 174 N C 1.840 177.353 175.510 0.005 0.000 1.024 174 N CA 1.322 54.385 53.050 0.023 0.000 0.853 174 N CB -0.360 38.141 38.487 0.023 0.000 1.008 174 N HN 0.486 nan 8.380 nan 0.000 0.424 175 Q N 0.225 120.007 119.800 -0.030 0.000 2.079 175 Q HA 0.016 4.356 4.340 -0.000 0.000 0.200 175 Q C 2.274 178.246 176.000 -0.047 0.000 0.974 175 Q CA 0.695 56.478 55.803 -0.034 0.000 0.840 175 Q CB -0.154 28.556 28.738 -0.048 0.000 0.898 175 Q HN 0.362 nan 8.270 nan 0.000 0.430 176 L N 0.545 121.718 121.223 -0.084 0.000 2.012 176 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 176 L C 2.327 179.211 176.870 0.023 0.000 1.073 176 L CA 1.079 55.885 54.840 -0.056 0.000 0.748 176 L CB -0.430 41.549 42.059 -0.133 0.000 0.891 176 L HN 0.241 nan 8.230 nan 0.000 0.431 177 L N -0.603 120.696 121.223 0.127 0.000 2.191 177 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 177 L C 2.041 178.959 176.870 0.080 0.000 1.103 177 L CA 1.068 56.031 54.840 0.205 0.000 0.769 177 L CB -0.457 41.733 42.059 0.217 0.000 0.908 177 L HN 0.326 nan 8.230 nan 0.000 0.438 178 D N 0.485 120.898 120.400 0.022 0.000 2.162 178 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 178 D C 2.109 178.389 176.300 -0.034 0.000 0.964 178 D CA 0.856 54.861 54.000 0.007 0.000 0.847 178 D CB 0.130 40.941 40.800 0.017 0.000 0.988 178 D HN 0.404 nan 8.370 nan 0.000 0.480 179 I N -1.804 118.719 120.570 -0.079 0.000 2.617 179 I HA 0.065 4.235 4.170 -0.000 0.000 0.256 179 I C 0.141 176.066 176.117 -0.320 0.000 1.167 179 I CA 0.315 61.577 61.300 -0.064 0.000 1.469 179 I CB -0.458 37.562 38.000 0.034 0.000 1.098 179 I HN -0.200 nan 8.210 nan 0.000 0.436 180 K N 2.321 122.308 120.400 -0.688 0.000 3.689 180 K HA -0.199 4.121 4.320 -0.000 0.000 0.276 180 K C 0.679 176.287 176.600 -1.653 0.000 0.932 180 K CA 0.715 56.147 56.287 -1.424 0.000 0.758 180 K CB -1.316 30.765 32.500 -0.699 0.000 1.500 180 K HN 0.846 nan 8.250 nan 0.000 0.448 181 W N 0.269 120.495 121.300 -1.789 0.000 2.350 181 W HA -0.249 4.411 4.660 -0.000 0.000 0.289 181 W C 1.165 177.039 176.519 -1.075 0.000 1.215 181 W CA 1.385 57.519 57.345 -2.017 0.000 1.236 181 W CB -1.175 27.303 29.460 -1.637 0.000 1.130 181 W HN 0.600 nan 8.180 nan 0.000 0.541 182 W N 1.942 122.614 121.300 -1.047 0.000 2.421 182 W HA -0.055 4.604 4.660 -0.000 0.000 0.270 182 W C 1.276 177.760 176.519 -0.058 0.000 1.233 182 W CA 1.205 58.183 57.345 -0.611 0.000 1.226 182 W CB -1.796 27.273 29.460 -0.650 0.000 1.121 182 W HN -0.233 nan 8.180 nan 0.000 0.579 183 N N -0.668 117.954 118.700 -0.130 0.000 2.336 183 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 183 N C -0.073 175.584 175.510 0.246 0.000 1.113 183 N CA 0.078 53.193 53.050 0.107 0.000 0.858 183 N CB -0.390 38.136 38.487 0.065 0.000 0.970 183 N HN 0.009 nan 8.380 nan 0.000 0.471 184 W N 2.244 123.588 121.300 0.074 0.000 2.137 184 W HA 0.227 4.887 4.660 -0.000 0.000 0.344 184 W C -1.809 174.781 176.519 0.119 0.000 1.286 184 W CA -2.222 55.171 57.345 0.080 0.000 1.240 184 W CB -0.980 28.528 29.460 0.079 0.000 1.141 184 W HN -0.078 nan 8.180 nan 0.000 0.579 185 P HA -0.125 nan 4.420 nan 0.000 0.264 185 P C 1.164 178.605 177.300 0.235 0.000 1.183 185 P CA 0.076 63.298 63.100 0.204 0.000 0.763 185 P CB 0.473 32.236 31.700 0.106 0.000 0.807 186 I N 3.021 123.727 120.570 0.227 0.000 2.248 186 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 186 I C 1.388 177.600 176.117 0.159 0.000 1.107 186 I CA 1.852 63.288 61.300 0.227 0.000 1.373 186 I CB -0.513 37.632 38.000 0.241 0.000 1.055 186 I HN 0.329 nan 8.210 nan 0.000 0.418 187 D N 0.111 120.582 120.400 0.118 0.000 2.144 187 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 187 D C 2.350 178.686 176.300 0.061 0.000 0.978 187 D CA 1.568 55.612 54.000 0.075 0.000 0.833 187 D CB -0.103 40.726 40.800 0.049 0.000 0.961 187 D HN 0.423 nan 8.370 nan 0.000 0.470 188 I N 0.850 121.461 120.570 0.070 0.000 2.202 188 I HA -0.204 3.965 4.170 -0.000 0.000 0.242 188 I C 2.491 178.704 176.117 0.160 0.000 1.091 188 I CA 0.595 61.915 61.300 0.034 0.000 1.368 188 I CB -0.176 37.772 38.000 -0.087 0.000 1.058 188 I HN -0.077 nan 8.210 nan 0.000 0.410 189 I N 1.101 121.840 120.570 0.281 0.000 2.118 189 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 189 I C 2.298 178.463 176.117 0.080 0.000 1.070 189 I CA 1.563 63.011 61.300 0.248 0.000 1.327 189 I CB -0.667 37.470 38.000 0.228 0.000 1.034 189 I HN 0.319 nan 8.210 nan 0.000 0.405 190 N N 0.808 119.546 118.700 0.063 0.000 2.137 190 N HA -0.217 4.523 4.740 -0.000 0.000 0.190 190 N C 1.691 177.201 175.510 0.001 0.000 1.017 190 N CA 1.400 54.462 53.050 0.019 0.000 0.859 190 N CB -0.363 38.145 38.487 0.035 0.000 1.002 190 N HN 0.469 nan 8.380 nan 0.000 0.428 191 E N -0.119 120.088 120.200 0.011 0.000 2.338 191 E HA 0.002 4.352 4.350 -0.000 0.000 0.197 191 E C 0.405 176.995 176.600 -0.017 0.000 1.007 191 E CA 0.531 56.925 56.400 -0.009 0.000 0.849 191 E CB 0.089 29.778 29.700 -0.019 0.000 0.774 191 E HN 0.358 nan 8.360 nan 0.000 0.506 192 N N -0.257 118.440 118.700 -0.005 0.000 2.194 192 N HA 0.149 4.889 4.740 -0.000 0.000 0.231 192 N C 1.141 176.588 175.510 -0.105 0.000 1.247 192 N CA 0.009 53.051 53.050 -0.013 0.000 0.884 192 N CB 0.741 39.293 38.487 0.109 0.000 1.146 192 N HN 0.111 nan 8.380 nan 0.000 0.516 193 I N 1.863 122.354 120.570 -0.132 0.000 2.208 193 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 193 I C 2.324 178.315 176.117 -0.210 0.000 1.097 193 I CA 1.442 62.609 61.300 -0.221 0.000 1.363 193 I CB -0.106 37.791 38.000 -0.170 0.000 1.051 193 I HN 0.143 nan 8.210 nan 0.000 0.413 194 D N 1.555 121.872 120.400 -0.138 0.000 2.133 194 D HA -0.272 4.368 4.640 -0.000 0.000 0.195 194 D C 1.800 178.018 176.300 -0.137 0.000 0.997 194 D CA 1.662 55.591 54.000 -0.118 0.000 0.840 194 D CB -0.436 40.316 40.800 -0.080 0.000 0.947 194 D HN 0.365 nan 8.370 nan 0.000 0.452 195 K N -0.150 120.164 120.400 -0.143 0.000 2.167 195 K HA 0.107 4.427 4.320 -0.000 0.000 0.203 195 K C 2.516 178.977 176.600 -0.233 0.000 1.052 195 K CA 0.371 56.572 56.287 -0.144 0.000 0.956 195 K CB 0.140 32.587 32.500 -0.089 0.000 0.735 195 K HN 0.197 nan 8.250 nan 0.000 0.451 196 I N 1.212 121.563 120.570 -0.366 0.000 2.226 196 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 196 I C 2.050 177.905 176.117 -0.437 0.000 1.100 196 I CA 1.230 62.146 61.300 -0.640 0.000 1.374 196 I CB -0.146 37.170 38.000 -1.140 0.000 1.057 196 I HN 0.091 nan 8.210 nan 0.000 0.413 197 L N 0.607 121.644 121.223 -0.309 0.000 2.201 197 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 197 L C 1.628 178.434 176.870 -0.107 0.000 1.105 197 L CA 1.109 55.843 54.840 -0.176 0.000 0.775 197 L CB -0.487 41.487 42.059 -0.142 0.000 0.913 197 L HN 0.440 nan 8.230 nan 0.000 0.440 198 D N -2.512 117.814 120.400 -0.124 0.000 2.395 198 D HA -0.042 4.598 4.640 -0.000 0.000 0.213 198 D C 0.638 176.861 176.300 -0.128 0.000 1.110 198 D CA -0.203 53.743 54.000 -0.090 0.000 0.835 198 D CB -0.303 40.454 40.800 -0.072 0.000 0.965 198 D HN 0.249 nan 8.370 nan 0.000 0.505 199 N N -0.907 117.684 118.700 -0.182 0.000 2.965 199 N HA -0.271 4.468 4.740 -0.000 0.000 0.232 199 N C 0.711 176.105 175.510 -0.194 0.000 0.913 199 N CA 0.844 53.746 53.050 -0.247 0.000 0.981 199 N CB -1.202 37.045 38.487 -0.400 0.000 1.077 199 N HN 0.324 nan 8.380 nan 0.000 0.589 200 S N 0.520 116.135 115.700 -0.142 0.000 2.555 200 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 200 S C 1.724 176.279 174.600 -0.076 0.000 0.978 200 S CA 0.706 58.846 58.200 -0.100 0.000 0.934 200 S CB -0.631 62.523 63.200 -0.077 0.000 0.766 200 S HN 0.509 nan 8.310 nan 0.000 0.533 201 I N -1.184 119.333 120.570 -0.088 0.000 2.502 201 I HA -0.100 4.070 4.170 -0.000 0.000 0.258 201 I C 2.038 178.164 176.117 0.015 0.000 1.172 201 I CA 0.861 62.155 61.300 -0.011 0.000 1.430 201 I CB -0.692 37.277 38.000 -0.052 0.000 1.086 201 I HN 0.164 nan 8.210 nan 0.000 0.440 202 I N 1.350 121.891 120.570 -0.049 0.000 2.286 202 I HA -0.132 4.038 4.170 -0.000 0.000 0.248 202 I C 1.843 177.946 176.117 -0.023 0.000 1.115 202 I CA 1.058 62.330 61.300 -0.046 0.000 1.392 202 I CB -0.649 37.289 38.000 -0.104 0.000 1.065 202 I HN 0.447 nan 8.210 nan 0.000 0.418 203 R N 0.000 120.482 120.500 -0.030 0.000 2.786 203 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 203 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 203 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535